Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/rzepa/run/62942/Gau-24624.inp -scrdir=/home/rzepa/run/62942/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 24625. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 3-Oct-2012 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=41400MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2367837.cx1b/rwf ---------------------------------------------------------------------- # irc(calcfc,recalc=10,maxpoints=150,maxcycle=150,tight,stepsize=5) wb 97xd/6-311g(d,p) ---------------------------------------------------------------------- 1/6=150,7=10,10=4,14=-1,18=10,26=3,38=1,39=5,42=150,44=3,71=10/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-58/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/6=150,7=10,10=4,14=-1,18=10,39=5,42=150,44=3,71=10/23(3); 2/29=1/2; 7/9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-58/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/6=150,7=10,14=-1,18=10,39=5,42=150,44=3,71=10/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 7/9=1,25=1,44=-1/16; 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.89439 -1.3884 -0.63741 S 1.13119 0.00389 -1.50099 N -0.46193 -0.05741 -1.13668 C -0.92409 -0.67581 -0.04889 C -2.40344 -0.75767 0.09706 Al 1.31305 2.571 0.4074 O 1.77962 1.21419 -0.76546 C 1.71682 -2.64686 -1.20216 C 2.25321 -3.75579 -0.56223 C 2.95727 -3.59772 0.62679 C 3.13097 -2.33316 1.17654 C 2.59882 -1.2157 0.54444 C -2.94872 -1.66558 1.00052 C -4.32496 -1.76602 1.14191 C -5.15952 -0.95487 0.38112 C -4.61549 -0.0477 -0.52129 C -3.239 0.05145 -0.66726 C 2.94743 3.2516 1.20166 O 0.15045 3.62289 -0.28947 C -0.39534 0.49432 1.44783 N 0.27839 1.4258 1.62009 C -1.15107 3.40602 -0.74298 H -0.38266 -1.52828 0.36822 H 1.16646 -2.76023 -2.13056 H 2.12385 -4.74099 -0.99414 H 3.37762 -4.4647 1.123 H 3.6821 -2.21246 2.10155 H 2.73328 -0.22312 0.95519 H -2.29244 -2.28675 1.60219 H -4.74632 -2.47416 1.84588 H -6.23513 -1.03097 0.49282 H -5.26586 0.58388 -1.11527 H -2.79618 0.74615 -1.37027 H 2.73006 3.97315 1.99563 H 3.57312 3.76224 0.46312 H 3.55423 2.4539 1.6434 H -1.75004 2.82139 -0.02783 H -1.16533 2.86424 -1.69957 H -1.65497 4.36744 -0.8921 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 150 Step size = 0.050 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 150 Initial Hessian = CalcFC Hessian evaluation = Every 10 predictor steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.894385 -1.388401 -0.637410 2 16 0 1.131187 0.003888 -1.500994 3 7 0 -0.461926 -0.057405 -1.136683 4 6 0 -0.924091 -0.675813 -0.048889 5 6 0 -2.403437 -0.757671 0.097061 6 13 0 1.313053 2.570997 0.407396 7 8 0 1.779615 1.214192 -0.765461 8 6 0 1.716824 -2.646861 -1.202156 9 6 0 2.253211 -3.755793 -0.562227 10 6 0 2.957274 -3.597719 0.626788 11 6 0 3.130969 -2.333155 1.176542 12 6 0 2.598823 -1.215703 0.544441 13 6 0 -2.948718 -1.665578 1.000519 14 6 0 -4.324957 -1.766016 1.141914 15 6 0 -5.159522 -0.954871 0.381121 16 6 0 -4.615490 -0.047697 -0.521286 17 6 0 -3.238995 0.051453 -0.667257 18 6 0 2.947426 3.251604 1.201661 19 8 0 0.150454 3.622889 -0.289465 20 6 0 -0.395341 0.494315 1.447831 21 7 0 0.278388 1.425804 1.620094 22 6 0 -1.151069 3.406020 -0.742984 23 1 0 -0.382661 -1.528278 0.368216 24 1 0 1.166460 -2.760230 -2.130562 25 1 0 2.123853 -4.740994 -0.994136 26 1 0 3.377622 -4.464702 1.122997 27 1 0 3.682099 -2.212464 2.101554 28 1 0 2.733282 -0.223119 0.955193 29 1 0 -2.292442 -2.286751 1.602188 30 1 0 -4.746316 -2.474162 1.845879 31 1 0 -6.235130 -1.030970 0.492821 32 1 0 -5.265865 0.583880 -1.115267 33 1 0 -2.796180 0.746152 -1.370268 34 1 0 2.730059 3.973147 1.995634 35 1 0 3.573119 3.762244 0.463119 36 1 0 3.554226 2.453895 1.643401 37 1 0 -1.750042 2.821387 -0.027828 38 1 0 -1.165326 2.864241 -1.699565 39 1 0 -1.654969 4.367441 -0.892096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.807406 0.000000 3 N 2.751913 1.635386 0.000000 4 C 2.966133 2.606678 1.333912 0.000000 5 C 4.405513 3.953140 2.404571 1.488780 0.000000 6 Al 4.135988 3.203916 3.527496 3.969230 4.998864 7 O 2.608268 1.557660 2.603703 3.375740 4.704265 8 C 1.390751 2.731070 3.384748 3.491345 4.715247 9 C 2.395611 4.034281 4.623856 4.454777 5.577434 10 C 2.758444 4.564386 5.228248 4.905004 6.089639 11 C 2.390005 4.078002 4.841378 4.548843 5.854663 12 C 1.386661 2.797349 3.679133 3.613094 5.043069 13 C 5.120086 5.068561 3.652121 2.485962 1.392071 14 C 6.479877 6.315618 4.799413 3.764631 2.408468 15 C 7.140235 6.635857 5.017627 4.266340 2.777694 16 C 6.647514 5.829819 4.198917 3.774138 2.404079 17 C 5.331572 4.449255 2.818568 2.504012 1.391769 18 C 5.101051 4.598992 5.295382 5.654832 6.776884 19 O 5.317461 3.940407 3.825879 4.437495 5.085378 20 C 3.624320 3.356542 2.643585 1.972041 2.724793 21 N 3.953166 3.534162 3.216799 2.940791 3.778806 22 C 5.680881 4.166266 3.553200 4.146643 4.428366 23 H 2.493148 2.851879 2.105818 1.092621 2.179655 24 H 2.154366 2.835128 3.308277 3.612279 4.660119 25 H 3.379318 4.874033 5.351876 5.168090 6.128126 26 H 3.842220 5.648017 6.266781 5.850960 6.943721 27 H 3.372970 4.939405 5.683608 5.310620 6.570248 28 H 2.144298 2.941274 3.822664 3.819619 5.235267 29 H 4.832427 5.157325 3.977711 2.682081 2.148444 30 H 7.172483 7.203286 5.752598 4.629645 3.390249 31 H 8.215485 7.701224 6.077252 5.350395 3.861760 32 H 7.442272 6.434862 4.846600 4.644889 3.385704 33 H 5.205266 3.999032 2.479719 2.696803 2.137472 34 H 6.031374 5.526103 6.020426 6.256654 7.234501 35 H 5.527970 4.893466 5.781926 6.339038 7.502190 36 H 4.766593 4.664855 5.492265 5.719636 6.942555 37 H 5.601406 4.290688 3.343089 3.593473 3.640354 38 H 5.345556 3.673557 3.057388 3.913427 4.228360 39 H 6.767015 5.212870 4.589383 5.165229 5.273083 6 7 8 9 10 6 Al 0.000000 7 O 1.853158 0.000000 8 C 5.475375 3.886177 0.000000 9 C 6.469338 4.996634 1.388146 0.000000 10 C 6.387852 5.145845 2.405802 1.390845 0.000000 11 C 5.286503 4.263942 2.785035 2.411986 1.389792 12 C 4.001385 2.879468 2.424198 2.792171 2.410242 13 C 6.038465 5.811101 5.251854 5.819900 6.225238 14 C 7.150969 7.055885 6.540158 7.080650 7.526711 15 C 7.370662 7.360102 7.256289 7.980206 8.539753 16 C 6.547338 6.522987 6.878767 7.805812 8.442007 17 C 5.312638 5.152480 5.668082 6.683598 7.306487 18 C 1.940427 3.063397 6.487265 7.259259 6.873413 19 O 1.715730 2.946618 6.526583 7.677300 7.800958 20 C 2.883353 3.185486 4.620677 5.396163 5.353399 21 N 1.962813 2.826541 5.159534 5.959144 5.779176 22 C 2.844738 3.659716 6.713644 7.931794 8.234508 23 H 4.436331 3.671757 2.850462 3.574265 3.937590 24 H 5.906327 4.246821 1.085215 2.152173 3.392843 25 H 7.489119 5.969509 2.143441 1.083467 2.151526 26 H 7.367197 6.194331 3.386611 2.146353 1.083778 27 H 5.600362 4.856047 3.868528 3.394012 2.149241 28 H 3.181857 2.436390 3.400275 3.874638 3.397933 29 H 6.166428 5.868902 4.905939 5.244591 5.498142 30 H 8.014912 7.937936 7.147903 7.512319 7.879966 31 H 8.364002 8.417848 8.289609 8.977178 9.544969 32 H 7.039126 7.082263 7.694360 8.699145 9.388319 33 H 4.834868 4.639262 5.648717 6.812987 7.480620 34 H 2.548810 4.017315 7.421389 8.155155 7.696972 35 H 2.555401 3.349423 6.877180 7.701582 7.387497 36 H 2.562085 3.238630 6.122986 6.716968 6.165378 37 H 3.103976 3.947867 6.580269 7.718220 7.987006 38 H 3.266135 3.502555 6.239106 7.536895 8.010286 39 H 3.704733 4.664267 7.788810 9.020511 9.328642 11 12 13 14 15 11 C 0.000000 12 C 1.389759 0.000000 13 C 6.118761 5.584407 0.000000 14 C 7.477545 6.971266 1.387124 0.000000 15 C 8.441836 7.764446 2.403417 1.390418 0.000000 16 C 8.253094 7.385548 2.776969 2.408996 1.390422 17 C 7.047155 6.095409 2.411210 2.784889 2.408362 18 C 5.587831 4.528829 7.680081 8.835589 9.170078 19 O 6.819612 5.486518 6.263929 7.149717 7.042827 20 C 4.528029 3.564449 3.374161 4.543629 5.092684 21 N 4.739592 3.676820 4.511622 5.622024 6.064118 22 C 7.413404 6.089292 5.656187 6.354240 6.028986 23 H 3.694159 3.002999 2.646376 4.024528 4.811171 24 H 3.870223 3.404830 5.285510 6.469407 7.041727 25 H 3.394674 3.875628 6.258419 7.416222 8.323077 26 H 2.146438 3.390759 6.919008 8.161678 9.260244 27 H 1.083493 2.142807 6.743819 8.076705 9.094817 28 H 2.158565 1.082598 5.862411 7.227319 7.947413 29 H 5.440286 5.117660 1.085615 2.148054 3.388961 30 H 7.906928 7.564954 2.144714 1.083781 2.150465 31 H 9.480874 8.836035 3.385408 2.147178 1.084067 32 H 9.179777 8.236895 3.860801 3.391487 2.149009 33 H 7.148389 6.051532 3.385312 3.867713 3.397974 34 H 6.371898 5.389559 8.064365 9.134554 9.441266 35 H 6.152915 5.073049 8.502024 9.664472 9.925569 36 H 4.828349 3.947969 7.724742 8.952132 9.441527 37 H 7.200283 5.961394 4.756803 5.389133 5.104108 38 H 7.330966 5.987514 5.566884 6.284628 5.904953 39 H 8.490139 7.164488 6.453921 6.991804 6.498460 16 17 18 19 20 16 C 0.000000 17 C 1.387760 0.000000 18 C 8.429213 7.211493 0.000000 19 O 6.020064 4.938243 3.191295 0.000000 20 C 4.688375 3.571567 4.340200 3.619954 0.000000 21 N 5.541368 4.415065 3.260735 2.913754 1.162436 22 C 4.896889 3.951998 4.539069 1.395233 3.721400 23 H 4.571671 3.424383 5.884843 5.220276 2.292730 24 H 6.586239 5.427233 7.100542 6.720574 5.082930 25 H 8.226139 7.199621 8.329551 8.622378 6.302222 26 H 9.279194 8.208550 7.728689 8.821496 6.239601 27 H 8.967468 7.790583 5.586196 7.227782 4.937562 28 H 7.497681 6.194823 3.490029 4.797077 3.247412 29 H 3.862519 3.393161 7.634790 6.668578 3.370037 30 H 3.392391 3.868669 9.612132 8.106299 5.282166 31 H 2.149063 3.390316 10.156881 7.940155 6.110783 32 H 1.083831 2.142987 8.941088 6.265304 5.504498 33 H 2.158901 1.083013 6.773560 4.257511 3.710678 34 H 8.744093 7.622354 1.094653 3.463917 4.708554 35 H 9.085044 7.839172 1.094390 3.507198 5.234281 36 H 8.814085 7.566949 1.095299 4.085117 4.413307 37 H 4.084842 3.209110 4.874724 2.079121 3.070513 38 H 4.665979 3.643836 5.047959 2.072488 4.014415 39 H 5.328755 4.602982 5.177929 2.043789 4.697130 21 22 23 24 25 21 N 0.000000 22 C 3.398344 0.000000 23 H 3.275788 5.115908 0.000000 24 H 5.690252 6.731935 3.187691 0.000000 25 H 6.947614 8.784192 4.296529 2.476185 0.000000 26 H 6.674610 9.270339 4.830322 4.287203 2.475990 27 H 5.005402 7.938405 4.471560 4.953715 4.290092 28 H 3.031096 5.580559 3.428860 4.291124 4.958072 29 H 4.515811 6.261805 2.396921 5.110930 5.680481 30 H 6.364618 7.362374 4.703155 7.131258 7.771965 31 H 7.052120 6.860158 5.874882 8.040896 9.265415 32 H 6.239373 5.003460 5.523370 7.320430 9.109165 33 H 4.342483 3.189792 3.744387 5.345585 7.379497 34 H 3.555373 4.783808 6.527112 8.050385 9.232685 35 H 4.201523 4.888715 6.606574 7.420368 8.748087 36 H 3.433457 5.361080 5.743072 6.865226 7.795447 37 H 2.962740 1.100914 4.576698 6.639422 8.551633 38 H 3.895324 1.099443 4.917571 6.103905 8.316004 39 H 4.324604 1.095664 6.161709 7.765176 9.861719 26 27 28 29 30 26 H 0.000000 27 H 2.474441 0.000000 28 H 4.293525 2.484329 0.000000 29 H 6.092842 5.995834 5.471296 0.000000 30 H 8.395426 8.436352 7.861609 2.473056 0.000000 31 H 10.227054 10.116095 9.016586 4.283978 2.475911 32 H 10.257089 9.911283 8.302072 4.946345 4.288349 33 H 8.454892 7.923071 6.076364 4.276418 4.951470 34 H 8.507534 6.259344 4.323329 8.035337 9.873520 35 H 8.255683 6.196247 4.102509 8.502507 10.488936 36 H 6.940389 4.690540 2.883398 7.527214 9.655348 37 H 8.983564 7.705977 5.507771 5.389269 6.366418 38 H 9.072962 7.982416 5.637258 6.221309 7.341131 39 H 10.363123 8.985621 6.613809 7.134851 7.991274 31 32 33 34 35 31 H 0.000000 32 H 2.476522 0.000000 33 H 4.296003 2.488112 0.000000 34 H 10.376620 9.224946 7.230637 0.000000 35 H 10.916846 9.524754 7.281901 1.761770 0.000000 36 H 10.454645 9.428744 7.233688 1.763929 1.762158 37 H 5.935296 4.306968 2.683869 5.048985 5.427917 38 H 6.758856 4.728200 2.693403 5.482535 5.285496 39 H 7.213786 5.234855 3.826845 5.265256 5.434683 36 37 38 39 36 H 0.000000 37 H 5.573447 0.000000 38 H 5.798101 1.771563 0.000000 39 H 6.101321 1.773776 1.775209 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2849451 0.2186379 0.1460462 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2059.9195821284 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2059.8884786662 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.44411738 A.U. after 15 cycles Convg = 0.4080D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13867275D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 114 vectors produced by pass 0 Test12= 3.68D-10 1.00D-07 XBig12= 1.40D-01 1.05D-01. AX will form 114 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 1 Test12= 3.68D-10 1.00D-07 XBig12= 5.36D-02 4.06D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 2 Test12= 3.68D-10 1.00D-07 XBig12= 1.30D-03 6.77D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 3 Test12= 3.68D-10 1.00D-07 XBig12= 1.52D-05 5.01D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 4 Test12= 3.68D-10 1.00D-07 XBig12= 1.33D-07 2.97D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 68 vectors produced by pass 5 Test12= 3.68D-10 1.00D-07 XBig12= 1.01D-09 2.70D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 6 Test12= 3.68D-10 1.00D-07 XBig12= 7.15D-12 2.32D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 642 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.17096 -56.14410 -19.26279 -19.18230 -14.44123 Alpha occ. eigenvalues -- -14.43720 -10.39558 -10.34360 -10.32920 -10.32790 Alpha occ. eigenvalues -- -10.32280 -10.32103 -10.32013 -10.31894 -10.31162 Alpha occ. eigenvalues -- -10.30295 -10.30016 -10.29926 -10.29745 -10.29663 Alpha occ. eigenvalues -- -10.29582 -10.22887 -8.19919 -6.14803 -6.14639 Alpha occ. eigenvalues -- -6.13919 -4.21761 -2.75907 -2.75827 -2.75382 Alpha occ. eigenvalues -- -1.17099 -1.05245 -1.05103 -1.02514 -0.99931 Alpha occ. eigenvalues -- -0.97601 -0.90924 -0.88412 -0.88104 -0.86143 Alpha occ. eigenvalues -- -0.82828 -0.76030 -0.75278 -0.73795 -0.73501 Alpha occ. eigenvalues -- -0.72187 -0.71213 -0.68346 -0.65136 -0.63127 Alpha occ. eigenvalues -- -0.62577 -0.60013 -0.58570 -0.58161 -0.56633 Alpha occ. eigenvalues -- -0.56079 -0.55714 -0.54579 -0.54078 -0.53831 Alpha occ. eigenvalues -- -0.52123 -0.51807 -0.50684 -0.49949 -0.49386 Alpha occ. eigenvalues -- -0.49020 -0.47628 -0.47128 -0.46319 -0.45548 Alpha occ. eigenvalues -- -0.45230 -0.44958 -0.44858 -0.44385 -0.43949 Alpha occ. eigenvalues -- -0.43543 -0.39432 -0.37016 -0.36569 -0.36505 Alpha occ. eigenvalues -- -0.36053 -0.34896 -0.34163 -0.33741 -0.33630 Alpha occ. eigenvalues -- -0.32678 Alpha virt. eigenvalues -- -0.01755 0.01359 0.02666 0.04881 0.05421 Alpha virt. eigenvalues -- 0.07867 0.09152 0.10065 0.11547 0.12323 Alpha virt. eigenvalues -- 0.12445 0.13263 0.13876 0.14009 0.14728 Alpha virt. eigenvalues -- 0.14986 0.15595 0.16213 0.16727 0.17691 Alpha virt. eigenvalues -- 0.18528 0.18644 0.19739 0.19895 0.20469 Alpha virt. eigenvalues -- 0.20893 0.21339 0.22262 0.22696 0.23533 Alpha virt. eigenvalues -- 0.24783 0.25176 0.25882 0.26760 0.28370 Alpha virt. eigenvalues -- 0.29089 0.29902 0.30189 0.30671 0.31140 Alpha virt. eigenvalues -- 0.32594 0.33292 0.33661 0.34175 0.34977 Alpha virt. eigenvalues -- 0.35143 0.35650 0.36377 0.36836 0.37743 Alpha virt. eigenvalues -- 0.39349 0.39981 0.40653 0.42326 0.42715 Alpha virt. eigenvalues -- 0.43403 0.43902 0.44988 0.45348 0.45413 Alpha virt. eigenvalues -- 0.45870 0.46381 0.46914 0.47289 0.47845 Alpha virt. eigenvalues -- 0.48213 0.48574 0.49675 0.49807 0.50136 Alpha virt. eigenvalues -- 0.50793 0.51242 0.51537 0.52314 0.52871 Alpha virt. eigenvalues -- 0.53298 0.54970 0.55630 0.56041 0.57275 Alpha virt. eigenvalues -- 0.58894 0.59702 0.59899 0.61200 0.61368 Alpha virt. eigenvalues -- 0.62378 0.63317 0.64343 0.65054 0.65725 Alpha virt. eigenvalues -- 0.65987 0.66262 0.66485 0.67269 0.67734 Alpha virt. eigenvalues -- 0.68146 0.68788 0.69205 0.69427 0.69679 Alpha virt. eigenvalues -- 0.70659 0.71126 0.71468 0.71982 0.72237 Alpha virt. eigenvalues -- 0.72855 0.73091 0.73687 0.75432 0.76113 Alpha virt. eigenvalues -- 0.76658 0.77061 0.77290 0.78125 0.78814 Alpha virt. eigenvalues -- 0.79681 0.80510 0.80623 0.81386 0.82294 Alpha virt. eigenvalues -- 0.83245 0.83409 0.83966 0.84546 0.85339 Alpha virt. eigenvalues -- 0.87214 0.87626 0.88523 0.89761 0.89946 Alpha virt. eigenvalues -- 0.90047 0.91422 0.92026 0.92643 0.93137 Alpha virt. eigenvalues -- 0.94041 0.94329 0.95307 0.95921 0.97163 Alpha virt. eigenvalues -- 0.98174 0.99742 1.01285 1.01670 1.03088 Alpha virt. eigenvalues -- 1.04202 1.04611 1.05009 1.05430 1.06738 Alpha virt. eigenvalues -- 1.07254 1.07671 1.09028 1.09877 1.10626 Alpha virt. eigenvalues -- 1.11445 1.12419 1.12722 1.13316 1.14527 Alpha virt. eigenvalues -- 1.14987 1.15657 1.16107 1.16582 1.17781 Alpha virt. eigenvalues -- 1.19054 1.20220 1.20956 1.21959 1.23288 Alpha virt. eigenvalues -- 1.24170 1.25492 1.29555 1.31633 1.32158 Alpha virt. eigenvalues -- 1.33633 1.34370 1.36119 1.38323 1.39050 Alpha virt. eigenvalues -- 1.41247 1.42695 1.42723 1.45170 1.47900 Alpha virt. eigenvalues -- 1.48685 1.50373 1.51382 1.52246 1.52797 Alpha virt. eigenvalues -- 1.54021 1.54396 1.54847 1.57082 1.57633 Alpha virt. eigenvalues -- 1.57779 1.58817 1.59540 1.60569 1.61227 Alpha virt. eigenvalues -- 1.61998 1.62716 1.63058 1.63804 1.64010 Alpha virt. eigenvalues -- 1.65716 1.66854 1.67432 1.67805 1.68046 Alpha virt. eigenvalues -- 1.69169 1.70094 1.70385 1.71528 1.71965 Alpha virt. eigenvalues -- 1.73690 1.75271 1.75449 1.76283 1.76675 Alpha virt. eigenvalues -- 1.77991 1.79194 1.79719 1.81066 1.82178 Alpha virt. eigenvalues -- 1.83094 1.83410 1.84160 1.84807 1.85176 Alpha virt. eigenvalues -- 1.85639 1.86044 1.87013 1.88579 1.89256 Alpha virt. eigenvalues -- 1.91508 1.92611 1.95344 1.96552 1.96939 Alpha virt. eigenvalues -- 1.97589 1.97993 1.98694 1.99034 1.99785 Alpha virt. eigenvalues -- 2.00263 2.00870 2.01150 2.01345 2.04586 Alpha virt. eigenvalues -- 2.05828 2.06366 2.08235 2.08438 2.11276 Alpha virt. eigenvalues -- 2.11490 2.13598 2.14152 2.16277 2.16654 Alpha virt. eigenvalues -- 2.17162 2.18400 2.20018 2.20829 2.24378 Alpha virt. eigenvalues -- 2.26260 2.26859 2.27162 2.29120 2.31364 Alpha virt. eigenvalues -- 2.32357 2.34132 2.34568 2.36055 2.36621 Alpha virt. eigenvalues -- 2.39209 2.40114 2.40224 2.40993 2.42375 Alpha virt. eigenvalues -- 2.42975 2.44230 2.46592 2.47623 2.49521 Alpha virt. eigenvalues -- 2.49658 2.53145 2.54213 2.56266 2.57203 Alpha virt. eigenvalues -- 2.57403 2.58002 2.58863 2.60150 2.62914 Alpha virt. eigenvalues -- 2.63500 2.64289 2.64490 2.66275 2.66522 Alpha virt. eigenvalues -- 2.67560 2.68143 2.68674 2.69129 2.69611 Alpha virt. eigenvalues -- 2.70543 2.70981 2.71300 2.71748 2.73026 Alpha virt. eigenvalues -- 2.73214 2.74123 2.75721 2.76152 2.77713 Alpha virt. eigenvalues -- 2.79112 2.80825 2.82337 2.83397 2.84512 Alpha virt. eigenvalues -- 2.84956 2.86321 2.87755 2.88426 2.90165 Alpha virt. eigenvalues -- 2.91317 2.92510 2.93067 2.93581 2.95455 Alpha virt. eigenvalues -- 2.95595 2.96101 2.96530 2.97626 2.97999 Alpha virt. eigenvalues -- 2.98989 2.99765 3.00556 3.03899 3.04188 Alpha virt. eigenvalues -- 3.07174 3.10427 3.11894 3.13498 3.14759 Alpha virt. eigenvalues -- 3.16351 3.17001 3.18304 3.22202 3.27697 Alpha virt. eigenvalues -- 3.28955 3.31136 3.32183 3.34021 3.42438 Alpha virt. eigenvalues -- 3.43784 3.44145 3.45465 3.47254 3.47902 Alpha virt. eigenvalues -- 3.48399 3.55386 3.55848 3.56814 3.58193 Alpha virt. eigenvalues -- 3.65535 3.69755 3.71334 3.76735 3.86598 Alpha virt. eigenvalues -- 3.87413 3.87844 3.89145 3.91580 3.98744 Alpha virt. eigenvalues -- 4.00363 4.04199 4.05945 4.08224 4.10719 Alpha virt. eigenvalues -- 4.11060 4.15110 4.18581 4.18705 4.20706 Alpha virt. eigenvalues -- 4.21555 4.24289 4.37124 4.64877 4.68370 Alpha virt. eigenvalues -- 4.79164 4.91175 4.93910 5.03666 5.08996 Alpha virt. eigenvalues -- 5.10840 5.15466 5.23745 5.67885 8.01752 Alpha virt. eigenvalues -- 8.22463 8.36881 8.47509 17.46668 17.48771 Alpha virt. eigenvalues -- 17.53308 23.60394 23.65710 23.95152 24.02216 Alpha virt. eigenvalues -- 24.03461 24.05093 24.05801 24.07056 24.07706 Alpha virt. eigenvalues -- 24.08159 24.19158 24.20922 24.21234 24.23739 Alpha virt. eigenvalues -- 24.30772 24.33011 35.67038 35.82203 49.98654 Alpha virt. eigenvalues -- 50.07538 120.68721 189.21603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.806658 0.090110 -0.026751 -0.027630 -0.002441 0.000535 2 S 0.090110 14.882194 0.183563 -0.054182 0.015887 -0.028223 3 N -0.026751 0.183563 7.091161 0.460047 -0.071829 -0.001528 4 C -0.027630 -0.054182 0.460047 4.943678 0.241705 -0.006209 5 C -0.002441 0.015887 -0.071829 0.241705 5.314391 -0.004001 6 Al 0.000535 -0.028223 -0.001528 -0.006209 -0.004001 10.831965 7 O -0.044093 0.171861 -0.038653 -0.004917 0.000011 0.172044 8 C 0.411031 -0.042539 0.004593 -0.004832 -0.000354 0.000620 9 C -0.058267 0.001379 0.000086 -0.000491 -0.000036 -0.000053 10 C -0.046545 -0.000932 0.000050 -0.000026 -0.000006 -0.000024 11 C -0.052616 0.004342 -0.000158 0.000108 0.000010 -0.000277 12 C 0.394965 -0.033479 -0.002046 0.002839 0.000120 0.001076 13 C -0.000009 -0.000410 0.002865 -0.055425 0.486299 0.000549 14 C 0.000001 0.000002 -0.000191 0.006205 -0.050820 -0.000031 15 C 0.000000 0.000004 0.000008 -0.000433 -0.038680 -0.000009 16 C 0.000003 -0.000012 0.000521 0.008760 -0.053174 -0.000105 17 C 0.000137 -0.001680 0.004421 -0.054783 0.487024 -0.000708 18 C 0.000115 0.001976 0.000051 -0.000052 -0.000001 0.379833 19 O 0.000005 -0.000450 -0.000063 -0.000313 0.000062 0.384897 20 C -0.002172 0.001790 -0.055543 0.099064 -0.090275 0.004416 21 N -0.000437 0.001003 -0.007945 -0.012304 0.001354 0.176288 22 C 0.000005 0.000403 -0.000252 0.000027 -0.000375 -0.038620 23 H 0.011775 -0.031414 -0.050213 0.448298 -0.093252 0.000021 24 H -0.047406 -0.003718 0.002433 0.000038 -0.000022 0.000080 25 H 0.008399 -0.000125 0.000001 0.000001 0.000002 0.000000 26 H -0.000981 0.000061 0.000000 0.000000 0.000000 0.000005 27 H 0.008709 -0.000173 0.000003 -0.000001 0.000001 0.000069 28 H -0.054180 -0.006763 -0.000068 0.000574 -0.000006 0.001789 29 H -0.000038 0.000093 0.000360 -0.007680 -0.047974 0.000009 30 H 0.000000 -0.000001 0.000003 -0.000346 0.007791 0.000001 31 H 0.000000 0.000000 0.000000 0.000035 -0.000935 0.000000 32 H 0.000000 -0.000002 -0.000018 -0.000339 0.007645 0.000006 33 H 0.000066 -0.000735 0.008975 -0.012432 -0.038142 -0.000686 34 H 0.000001 -0.000073 -0.000001 -0.000002 0.000000 -0.019054 35 H -0.000002 -0.000237 -0.000005 -0.000001 0.000000 -0.015715 36 H -0.000056 -0.000238 -0.000009 -0.000003 0.000000 -0.021635 37 H 0.000016 -0.000576 -0.002278 0.000550 -0.000582 -0.010705 38 H 0.000007 0.000797 0.002665 0.000745 -0.000333 -0.007645 39 H 0.000001 0.000047 0.000220 -0.000023 0.000048 -0.001502 7 8 9 10 11 12 1 C -0.044093 0.411031 -0.058267 -0.046545 -0.052616 0.394965 2 S 0.171861 -0.042539 0.001379 -0.000932 0.004342 -0.033479 3 N -0.038653 0.004593 0.000086 0.000050 -0.000158 -0.002046 4 C -0.004917 -0.004832 -0.000491 -0.000026 0.000108 0.002839 5 C 0.000011 -0.000354 -0.000036 -0.000006 0.000010 0.000120 6 Al 0.172044 0.000620 -0.000053 -0.000024 -0.000277 0.001076 7 O 8.461915 0.002969 -0.000111 0.000001 0.000936 0.001634 8 C 0.002969 4.888319 0.514368 -0.057314 -0.034331 -0.032023 9 C -0.000111 0.514368 4.861079 0.505493 -0.055997 -0.035281 10 C 0.000001 -0.057314 0.505493 4.889721 0.501588 -0.053047 11 C 0.000936 -0.034331 -0.055997 0.501588 4.869262 0.502475 12 C 0.001634 -0.032023 -0.035281 -0.053047 0.502475 4.873525 13 C 0.000003 -0.000010 -0.000002 -0.000002 -0.000002 0.000005 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C -0.000030 0.000013 0.000001 0.000000 0.000000 -0.000014 18 C -0.011102 0.000000 0.000000 0.000000 -0.000023 -0.001284 19 O -0.007945 0.000000 0.000000 0.000000 0.000000 -0.000005 20 C 0.003398 0.000632 0.000065 -0.000027 0.000053 0.000402 21 N -0.015828 0.000037 0.000001 -0.000003 -0.000041 -0.000477 22 C 0.000732 0.000000 0.000000 0.000000 0.000000 0.000000 23 H -0.000372 0.002159 -0.000322 0.000085 -0.000217 -0.000616 24 H 0.000004 0.425760 -0.026206 0.006704 -0.000813 0.005247 25 H 0.000002 -0.040260 0.424231 -0.039558 0.006285 -0.000553 26 H 0.000000 0.007562 -0.040639 0.424584 -0.039318 0.007244 27 H 0.000006 -0.000686 0.006535 -0.041412 0.427911 -0.040822 28 H 0.008550 0.005058 -0.000929 0.006452 -0.030086 0.421361 29 H 0.000002 -0.000002 0.000015 0.000010 0.000013 0.000004 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H -0.000011 0.000000 0.000000 0.000000 0.000000 -0.000002 34 H 0.000271 0.000000 0.000000 0.000000 0.000000 0.000029 35 H -0.000604 0.000000 0.000000 0.000000 -0.000001 0.000058 36 H -0.000856 -0.000001 0.000000 0.000000 0.000022 -0.000243 37 H -0.000211 0.000000 0.000000 0.000000 0.000000 -0.000004 38 H 0.000898 -0.000001 0.000000 0.000000 0.000000 0.000007 39 H -0.000069 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000009 0.000001 0.000000 0.000003 0.000137 0.000115 2 S -0.000410 0.000002 0.000004 -0.000012 -0.001680 0.001976 3 N 0.002865 -0.000191 0.000008 0.000521 0.004421 0.000051 4 C -0.055425 0.006205 -0.000433 0.008760 -0.054783 -0.000052 5 C 0.486299 -0.050820 -0.038680 -0.053174 0.487024 -0.000001 6 Al 0.000549 -0.000031 -0.000009 -0.000105 -0.000708 0.379833 7 O 0.000003 0.000000 0.000000 0.000000 -0.000030 -0.011102 8 C -0.000010 0.000000 0.000000 0.000000 0.000013 0.000000 9 C -0.000002 0.000000 0.000000 0.000000 0.000001 0.000000 10 C -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000002 0.000000 0.000000 0.000000 0.000000 -0.000023 12 C 0.000005 0.000000 0.000000 0.000000 -0.000014 -0.001284 13 C 4.866568 0.516416 -0.059001 -0.041058 -0.047775 0.000000 14 C 0.516416 4.864265 0.507152 -0.053296 -0.034992 0.000000 15 C -0.059001 0.507152 4.882250 0.503986 -0.059686 0.000000 16 C -0.041058 -0.053296 0.503986 4.891475 0.504641 0.000000 17 C -0.047775 -0.034992 -0.059686 0.504641 4.842168 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 5.214742 19 O 0.000000 0.000000 0.000000 0.000000 -0.000007 -0.009947 20 C -0.006403 -0.001114 0.000190 -0.000220 -0.002083 0.000185 21 N 0.000005 0.000014 -0.000002 -0.000002 0.000461 -0.012371 22 C 0.000003 0.000001 -0.000002 -0.000032 -0.000689 0.000944 23 H 0.003234 0.000929 -0.000097 0.000144 0.007087 0.000012 24 H -0.000004 0.000000 0.000000 0.000000 0.000005 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000010 28 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.002962 29 H 0.427163 -0.034800 0.007259 -0.001015 0.006024 0.000000 30 H -0.040218 0.423442 -0.040389 0.006561 -0.000475 0.000000 31 H 0.007442 -0.041197 0.424467 -0.040526 0.007288 0.000000 32 H -0.000435 0.006627 -0.041205 0.424227 -0.039246 0.000000 33 H 0.005887 -0.000840 0.006249 -0.036481 0.422760 -0.000001 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.388069 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.387511 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.383024 37 H -0.000158 -0.000017 -0.000018 0.000513 0.003017 -0.000057 38 H -0.000001 0.000000 0.000003 0.000061 -0.001106 -0.000076 39 H 0.000001 0.000000 0.000000 -0.000001 0.000144 0.000014 19 20 21 22 23 24 1 C 0.000005 -0.002172 -0.000437 0.000005 0.011775 -0.047406 2 S -0.000450 0.001790 0.001003 0.000403 -0.031414 -0.003718 3 N -0.000063 -0.055543 -0.007945 -0.000252 -0.050213 0.002433 4 C -0.000313 0.099064 -0.012304 0.000027 0.448298 0.000038 5 C 0.000062 -0.090275 0.001354 -0.000375 -0.093252 -0.000022 6 Al 0.384897 0.004416 0.176288 -0.038620 0.000021 0.000080 7 O -0.007945 0.003398 -0.015828 0.000732 -0.000372 0.000004 8 C 0.000000 0.000632 0.000037 0.000000 0.002159 0.425760 9 C 0.000000 0.000065 0.000001 0.000000 -0.000322 -0.026206 10 C 0.000000 -0.000027 -0.000003 0.000000 0.000085 0.006704 11 C 0.000000 0.000053 -0.000041 0.000000 -0.000217 -0.000813 12 C -0.000005 0.000402 -0.000477 0.000000 -0.000616 0.005247 13 C 0.000000 -0.006403 0.000005 0.000003 0.003234 -0.000004 14 C 0.000000 -0.001114 0.000014 0.000001 0.000929 0.000000 15 C 0.000000 0.000190 -0.000002 -0.000002 -0.000097 0.000000 16 C 0.000000 -0.000220 -0.000002 -0.000032 0.000144 0.000000 17 C -0.000007 -0.002083 0.000461 -0.000689 0.007087 0.000005 18 C -0.009947 0.000185 -0.012371 0.000944 0.000012 0.000000 19 O 8.086907 -0.002953 -0.008904 0.272493 -0.000021 0.000000 20 C -0.002953 5.283083 0.731222 -0.000025 -0.048162 0.000043 21 N -0.008904 0.731222 6.570646 -0.002174 0.000540 0.000002 22 C 0.272493 -0.000025 -0.002174 4.667411 0.000042 0.000000 23 H -0.000021 -0.048162 0.000540 0.000042 0.578521 -0.000016 24 H 0.000000 0.000043 0.000002 0.000000 -0.000016 0.508647 25 H 0.000000 -0.000001 0.000000 0.000000 -0.000008 -0.006391 26 H 0.000000 0.000000 0.000000 0.000000 0.000021 -0.000186 27 H 0.000000 0.000025 0.000006 0.000000 -0.000038 0.000032 28 H -0.000086 0.000498 0.002287 0.000008 0.000412 -0.000118 29 H 0.000000 0.002390 -0.000085 0.000000 0.001006 -0.000002 30 H 0.000000 -0.000015 0.000000 0.000000 0.000012 0.000000 31 H 0.000000 0.000001 0.000000 0.000000 -0.000001 0.000000 32 H 0.000000 -0.000008 0.000000 0.000001 0.000011 0.000000 33 H -0.000433 0.000787 0.000061 0.001846 0.000432 -0.000001 34 H -0.001219 -0.000013 -0.000576 -0.000021 0.000001 0.000000 35 H -0.000600 -0.000013 0.000421 -0.000018 0.000000 0.000000 36 H 0.000346 -0.000089 -0.000410 -0.000029 0.000002 0.000000 37 H -0.038424 0.006184 0.001934 0.403490 -0.000010 0.000000 38 H -0.039360 -0.000819 -0.000015 0.404020 0.000052 0.000001 39 H -0.034364 -0.000113 -0.000036 0.398751 0.000001 0.000000 25 26 27 28 29 30 1 C 0.008399 -0.000981 0.008709 -0.054180 -0.000038 0.000000 2 S -0.000125 0.000061 -0.000173 -0.006763 0.000093 -0.000001 3 N 0.000001 0.000000 0.000003 -0.000068 0.000360 0.000003 4 C 0.000001 0.000000 -0.000001 0.000574 -0.007680 -0.000346 5 C 0.000002 0.000000 0.000001 -0.000006 -0.047974 0.007791 6 Al 0.000000 0.000005 0.000069 0.001789 0.000009 0.000001 7 O 0.000002 0.000000 0.000006 0.008550 0.000002 0.000000 8 C -0.040260 0.007562 -0.000686 0.005058 -0.000002 0.000000 9 C 0.424231 -0.040639 0.006535 -0.000929 0.000015 0.000000 10 C -0.039558 0.424584 -0.041412 0.006452 0.000010 0.000000 11 C 0.006285 -0.039318 0.427911 -0.030086 0.000013 0.000000 12 C -0.000553 0.007244 -0.040822 0.421361 0.000004 0.000000 13 C 0.000000 0.000000 0.000000 -0.000001 0.427163 -0.040218 14 C 0.000000 0.000000 0.000000 0.000000 -0.034800 0.423442 15 C 0.000000 0.000000 0.000000 0.000000 0.007259 -0.040389 16 C 0.000000 0.000000 0.000000 0.000000 -0.001015 0.006561 17 C 0.000000 0.000000 0.000000 0.000000 0.006024 -0.000475 18 C 0.000000 0.000000 -0.000010 0.002962 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 -0.000086 0.000000 0.000000 20 C -0.000001 0.000000 0.000025 0.000498 0.002390 -0.000015 21 N 0.000000 0.000000 0.000006 0.002287 -0.000085 0.000000 22 C 0.000000 0.000000 0.000000 0.000008 0.000000 0.000000 23 H -0.000008 0.000021 -0.000038 0.000412 0.001006 0.000012 24 H -0.006391 -0.000186 0.000032 -0.000118 -0.000002 0.000000 25 H 0.529951 -0.006659 -0.000195 0.000044 0.000000 0.000000 26 H -0.006659 0.530532 -0.006693 -0.000183 0.000000 0.000000 27 H -0.000195 -0.006693 0.527889 -0.006483 0.000000 0.000000 28 H 0.000044 -0.000183 -0.006483 0.490137 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.546310 -0.007093 30 H 0.000000 0.000000 0.000000 0.000000 -0.007093 0.544423 31 H 0.000000 0.000000 0.000000 0.000000 -0.000217 -0.006888 32 H 0.000000 0.000000 0.000000 0.000000 0.000048 -0.000230 33 H 0.000000 0.000000 0.000000 0.000003 -0.000160 0.000047 34 H 0.000000 0.000000 0.000000 -0.000253 0.000000 0.000000 35 H 0.000000 0.000000 0.000001 -0.000382 0.000000 0.000000 36 H 0.000000 0.000000 -0.000006 0.002760 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000028 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000008 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000000 31 32 33 34 35 36 1 C 0.000000 0.000000 0.000066 0.000001 -0.000002 -0.000056 2 S 0.000000 -0.000002 -0.000735 -0.000073 -0.000237 -0.000238 3 N 0.000000 -0.000018 0.008975 -0.000001 -0.000005 -0.000009 4 C 0.000035 -0.000339 -0.012432 -0.000002 -0.000001 -0.000003 5 C -0.000935 0.007645 -0.038142 0.000000 0.000000 0.000000 6 Al 0.000000 0.000006 -0.000686 -0.019054 -0.015715 -0.021635 7 O 0.000000 0.000000 -0.000011 0.000271 -0.000604 -0.000856 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000022 12 C 0.000000 0.000000 -0.000002 0.000029 0.000058 -0.000243 13 C 0.007442 -0.000435 0.005887 0.000000 0.000000 0.000000 14 C -0.041197 0.006627 -0.000840 0.000000 0.000000 0.000000 15 C 0.424467 -0.041205 0.006249 0.000000 0.000000 0.000000 16 C -0.040526 0.424227 -0.036481 0.000000 0.000000 0.000000 17 C 0.007288 -0.039246 0.422760 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 -0.000001 0.388069 0.387511 0.383024 19 O 0.000000 0.000000 -0.000433 -0.001219 -0.000600 0.000346 20 C 0.000001 -0.000008 0.000787 -0.000013 -0.000013 -0.000089 21 N 0.000000 0.000000 0.000061 -0.000576 0.000421 -0.000410 22 C 0.000000 0.000001 0.001846 -0.000021 -0.000018 -0.000029 23 H -0.000001 0.000011 0.000432 0.000001 0.000000 0.000002 24 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000006 28 H 0.000000 0.000000 0.000003 -0.000253 -0.000382 0.002760 29 H -0.000217 0.000048 -0.000160 0.000000 0.000000 0.000000 30 H -0.006888 -0.000230 0.000047 0.000000 0.000000 0.000000 31 H 0.542599 -0.006922 -0.000177 0.000000 0.000000 0.000000 32 H -0.006922 0.540285 -0.006333 0.000000 0.000000 0.000000 33 H -0.000177 -0.006333 0.501936 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.535499 -0.021272 -0.023371 35 H 0.000000 0.000000 0.000000 -0.021272 0.531371 -0.021806 36 H 0.000000 0.000000 0.000000 -0.023371 -0.021806 0.559623 37 H 0.000000 0.000036 -0.000001 -0.000013 -0.000016 0.000010 38 H 0.000000 -0.000031 0.004916 -0.000023 -0.000003 0.000001 39 H 0.000000 0.000008 -0.000773 0.000047 0.000023 -0.000002 37 38 39 1 C 0.000016 0.000007 0.000001 2 S -0.000576 0.000797 0.000047 3 N -0.002278 0.002665 0.000220 4 C 0.000550 0.000745 -0.000023 5 C -0.000582 -0.000333 0.000048 6 Al -0.010705 -0.007645 -0.001502 7 O -0.000211 0.000898 -0.000069 8 C 0.000000 -0.000001 0.000000 9 C 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 12 C -0.000004 0.000007 0.000000 13 C -0.000158 -0.000001 0.000001 14 C -0.000017 0.000000 0.000000 15 C -0.000018 0.000003 0.000000 16 C 0.000513 0.000061 -0.000001 17 C 0.003017 -0.001106 0.000144 18 C -0.000057 -0.000076 0.000014 19 O -0.038424 -0.039360 -0.034364 20 C 0.006184 -0.000819 -0.000113 21 N 0.001934 -0.000015 -0.000036 22 C 0.403490 0.404020 0.398751 23 H -0.000010 0.000052 0.000001 24 H 0.000000 0.000001 0.000000 25 H 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 28 H 0.000028 0.000008 -0.000002 29 H 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 32 H 0.000036 -0.000031 0.000008 33 H -0.000001 0.004916 -0.000773 34 H -0.000013 -0.000023 0.000047 35 H -0.000016 -0.000003 0.000023 36 H 0.000010 0.000001 -0.000002 37 H 0.644656 -0.053794 -0.039922 38 H -0.053794 0.634137 -0.037477 39 H -0.039922 -0.037477 0.617859 Mulliken atomic charges: 1 1 C -0.368915 2 S 0.850450 3 N -0.504477 4 C 0.029752 5 C -0.069112 6 Al 1.202527 7 O -0.700436 8 C -0.050768 9 C -0.094918 10 C -0.095793 11 C -0.099123 12 C -0.011095 13 C -0.065526 14 C -0.107755 15 C -0.092044 16 C -0.114969 17 C -0.041917 18 C -0.724515 19 O -0.599615 20 C 0.075622 21 N -0.424674 22 C -0.107939 23 H 0.169962 24 H 0.135889 25 H 0.124835 26 H 0.124650 27 H 0.125335 28 H 0.156611 29 H 0.108359 30 H 0.113375 31 H 0.115031 32 H 0.115877 33 H 0.143244 34 H 0.141975 35 H 0.141291 36 H 0.122966 37 H 0.086352 38 H 0.092367 39 H 0.097121 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.368915 2 S 0.850450 3 N -0.504477 4 C 0.199715 5 C -0.069112 6 Al 1.202527 7 O -0.700436 8 C 0.085121 9 C 0.029917 10 C 0.028856 11 C 0.026212 12 C 0.145516 13 C 0.042833 14 C 0.005620 15 C 0.022987 16 C 0.000908 17 C 0.101328 18 C -0.318283 19 O -0.599615 20 C 0.075622 21 N -0.424674 22 C 0.167900 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.317128 2 S 0.623467 3 N -0.416310 4 C -0.339408 5 C -0.374183 6 Al 1.014627 7 O -0.642162 8 C -0.581363 9 C -0.602185 10 C -0.668890 11 C -0.539070 12 C -0.476555 13 C -0.460307 14 C -0.578487 15 C -0.729125 16 C -0.560945 17 C -0.390078 18 C -1.635214 19 O -0.463316 20 C -0.357037 21 N 0.061599 22 C -0.880379 23 H 0.314862 24 H 0.392933 25 H 0.883227 26 H 1.049703 27 H 0.704992 28 H 0.200424 29 H 0.245628 30 H 0.902403 31 H 1.188407 32 H 0.810239 33 H 0.147923 34 H 0.637105 35 H 0.642844 36 H 0.233443 37 H 0.035861 38 H 0.117631 39 H 0.804823 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.317128 2 S 0.623467 3 N -0.416310 4 C -0.024546 5 C -0.374183 6 Al 1.014627 7 O -0.642162 8 C -0.188430 9 C 0.281042 10 C 0.380813 11 C 0.165923 12 C -0.276131 13 C -0.214679 14 C 0.323916 15 C 0.459282 16 C 0.249294 17 C -0.242155 18 C -0.121823 19 O -0.463316 20 C -0.357037 21 N 0.061599 22 C 0.077936 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 7657.0641 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5914 Y= -7.1221 Z= 0.1748 Tot= 7.1488 Quadrupole moment (field-independent basis, Debye-Ang): XX= -129.1206 YY= -142.2916 ZZ= -141.1551 XY= -10.1642 XZ= 2.0167 YZ= -3.9631 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4018 YY= -4.7691 ZZ= -3.6327 XY= -10.1642 XZ= 2.0167 YZ= -3.9631 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -73.9609 YYY= -93.4592 ZZZ= -14.6063 XYY= 14.8386 XXY= -22.4110 XXZ= 15.7991 XZZ= 10.5345 YZZ= -8.6447 YYZ= -0.0034 XYZ= 7.2375 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5133.3268 YYYY= -3995.2667 ZZZZ= -995.1348 XXXY= -23.7518 XXXZ= 26.3090 YYYX= -202.5136 YYYZ= -8.7891 ZZZX= -0.9750 ZZZY= -24.9539 XXYY= -1532.4717 XXZZ= -1069.7711 YYZZ= -794.6913 XXYZ= -147.2591 YYXZ= -11.9452 ZZXY= -19.9191 N-N= 2.059888478666D+03 E-N=-7.695218491039D+03 KE= 1.516189151017D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 257.748 5.292 256.969 21.069 -20.275 238.867 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031121 0.000081718 0.000002217 2 16 0.000138046 -0.000054044 -0.000064986 3 7 -0.000125064 -0.000157972 0.000348098 4 6 -0.000087062 0.000002685 -0.000587184 5 6 0.000190195 0.000089041 0.000036190 6 13 0.000009138 -0.000072777 0.000169822 7 8 -0.000032651 -0.000027831 -0.000003528 8 6 0.000097812 -0.000010206 0.000040205 9 6 -0.000082894 0.000059186 -0.000048168 10 6 0.000048318 -0.000060931 -0.000000601 11 6 -0.000075446 0.000013813 -0.000036445 12 6 0.000058424 -0.000004986 0.000004461 13 6 0.000068104 -0.000066169 0.000019603 14 6 -0.000050374 -0.000026855 0.000026247 15 6 -0.000038580 -0.000025772 -0.000004878 16 6 -0.000029456 0.000046859 -0.000019791 17 6 0.000003841 0.000015078 -0.000035421 18 6 0.000001808 0.000007486 -0.000025508 19 8 -0.000106111 0.000001207 -0.000072377 20 6 -0.000035724 -0.000189991 0.000122780 21 7 0.000053538 0.000159246 -0.000112279 22 6 0.000067153 0.000055955 -0.000002295 23 1 -0.000000378 0.000159355 0.000202487 24 1 0.000000416 -0.000014188 -0.000000502 25 1 0.000040964 -0.000003601 0.000009508 26 1 0.000016483 0.000010917 0.000000385 27 1 0.000006006 0.000011947 -0.000007836 28 1 -0.000007303 -0.000002673 -0.000022155 29 1 0.000019689 0.000034690 0.000005368 30 1 -0.000000788 -0.000006981 -0.000007523 31 1 -0.000011534 -0.000009720 -0.000005929 32 1 -0.000022409 -0.000033180 -0.000006624 33 1 -0.000023662 -0.000009111 -0.000002875 34 1 -0.000003722 0.000003390 0.000016373 35 1 0.000002355 0.000001063 0.000006521 36 1 -0.000018551 -0.000018657 0.000009179 37 1 0.000009181 -0.000004249 0.000015556 38 1 0.000005960 0.000068206 0.000030908 39 1 -0.000054599 -0.000021946 0.000000996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000587184 RMS 0.000087374 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** WARNING: TS HAS MORE THAN 1 IMAGINARY FREQUENCY! Supplied step size of 0.0500 bohr. Integration on MW PES will use step size of 0.1725 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.880767 -1.396083 -0.625838 2 16 0 1.115565 -0.003644 -1.489033 3 7 0 -0.474093 -0.066782 -1.125459 4 6 0 -0.934477 -0.675429 -0.024393 5 6 0 -2.416893 -0.764353 0.111491 6 13 0 1.300089 2.562645 0.417675 7 8 0 1.767062 1.206545 -0.751663 8 6 0 1.702791 -2.654699 -1.190170 9 6 0 2.239229 -3.763737 -0.550361 10 6 0 2.943324 -3.605903 0.638660 11 6 0 3.117078 -2.341359 1.188414 12 6 0 2.585248 -1.223879 0.556068 13 6 0 -2.962856 -1.673337 1.013119 14 6 0 -4.339236 -1.774296 1.153534 15 6 0 -5.173493 -0.963022 0.392681 16 6 0 -4.628864 -0.056227 -0.509698 17 6 0 -3.252043 0.043415 -0.654625 18 6 0 2.932925 3.243397 1.214534 19 8 0 0.136045 3.614360 -0.276361 20 6 0 -0.409734 0.482636 1.441187 21 7 0 0.260285 1.413098 1.632725 22 6 0 -1.165164 3.397988 -0.731352 23 1 0 -0.398657 -1.537417 0.381870 24 1 0 1.152052 -2.767950 -2.118352 25 1 0 2.109755 -4.748918 -0.982321 26 1 0 3.363646 -4.472943 1.134801 27 1 0 3.668353 -2.220722 2.113373 28 1 0 2.720903 -0.231220 0.966288 29 1 0 -2.307139 -2.295192 1.614823 30 1 0 -4.760777 -2.483014 1.856838 31 1 0 -6.249146 -1.039070 0.503942 32 1 0 -5.278915 0.575052 -1.104389 33 1 0 -2.808791 0.738021 -1.357454 34 1 0 2.716295 3.965424 2.008177 35 1 0 3.557810 3.753520 0.474900 36 1 0 3.540233 2.445822 1.655701 37 1 0 -1.765192 2.813951 -0.016594 38 1 0 -1.178598 2.855795 -1.687572 39 1 0 -1.668392 4.359637 -0.880949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.808184 0.000000 3 N 2.749915 1.631926 0.000000 4 C 2.967605 2.607516 1.339684 0.000000 5 C 4.405976 3.952039 2.406476 1.491284 0.000000 6 Al 4.134929 3.202409 3.527445 3.959019 4.997861 7 O 2.608148 1.559718 2.604584 3.371803 4.704779 8 C 1.390777 2.731711 3.382355 3.497390 4.715880 9 C 2.395824 4.035099 4.621724 4.459451 5.577977 10 C 2.758855 4.565528 5.226493 4.905574 6.089683 11 C 2.390296 4.079177 4.839857 4.545473 5.854190 12 C 1.386668 2.798460 3.677767 3.609182 5.042839 13 C 5.120912 5.067757 3.653557 2.487282 1.391855 14 C 6.480559 6.314525 4.800911 3.766617 2.408577 15 C 7.140554 6.634267 5.019199 4.269182 2.778017 16 C 6.647105 5.827549 4.200166 3.777225 2.404191 17 C 5.330921 4.446847 2.819722 2.506998 1.391725 18 C 5.100861 4.599494 5.295339 5.643485 6.774903 19 O 5.317023 3.939542 3.826753 4.428521 5.083409 20 C 3.612281 3.339041 2.625581 1.940204 2.711412 21 N 3.952034 3.533275 3.215110 2.921547 3.771303 22 C 5.680841 4.164962 3.554930 4.140740 4.427448 23 H 2.496242 2.854050 2.107249 1.093241 2.178074 24 H 2.154215 2.835271 3.305524 3.621728 4.660898 25 H 3.379499 4.874709 5.349687 5.174774 6.128925 26 H 3.842635 5.649160 6.265084 5.851385 6.943733 27 H 3.373243 4.940596 5.682371 5.305093 6.569532 28 H 2.144201 2.942363 3.822361 3.813210 5.235633 29 H 4.833996 5.157520 3.979324 2.682324 2.148376 30 H 7.173228 7.202327 5.753949 4.631086 3.390254 31 H 8.215799 7.699547 6.078778 5.353231 3.862079 32 H 7.441468 6.432124 4.847547 4.648036 3.385785 33 H 5.204000 3.995991 2.480392 2.699619 2.137408 34 H 6.031741 5.526872 6.021373 6.244756 7.233106 35 H 5.526528 4.892635 5.780320 6.328153 7.499355 36 H 4.766496 4.665646 5.492071 5.708586 6.940977 37 H 5.602552 4.290184 3.345914 3.586909 3.639420 38 H 5.344668 3.671375 3.058391 3.910921 4.227940 39 H 6.766826 5.211373 4.591222 5.159865 5.272614 6 7 8 9 10 6 Al 0.000000 7 O 1.850520 0.000000 8 C 5.474305 3.886595 0.000000 9 C 6.468554 4.996715 1.388195 0.000000 10 C 6.387491 5.145507 2.405895 1.390838 0.000000 11 C 5.286279 4.263104 2.784969 2.411870 1.389781 12 C 4.001069 2.878636 2.423906 2.791915 2.410203 13 C 6.039106 5.812082 5.252221 5.820303 6.225592 14 C 7.152100 7.057057 6.540195 7.080772 7.526989 15 C 7.371445 7.361239 7.256064 7.980086 8.539792 16 C 6.547594 6.523880 6.877860 7.804997 8.441384 17 C 5.312085 5.153028 5.667187 6.682765 7.305661 18 C 1.940247 3.061688 6.487169 7.259200 6.873474 19 O 1.715456 2.946813 6.526166 7.676899 7.800659 20 C 2.880540 3.173496 4.607567 5.386553 5.348196 21 N 1.969517 2.828135 5.157183 5.956652 5.777303 22 C 2.845265 3.660708 6.713472 7.931769 8.234749 23 H 4.438190 3.674855 2.852317 3.575472 3.938707 24 H 5.904963 4.247668 1.085201 2.152241 3.392924 25 H 7.488291 5.969772 2.143495 1.083483 2.151488 26 H 7.366956 6.193901 3.386730 2.146406 1.083783 27 H 5.600417 4.854842 3.868484 3.393931 2.149226 28 H 3.182039 2.434817 3.400016 3.874391 3.397836 29 H 6.167968 5.870394 4.906809 5.245389 5.498929 30 H 8.016480 7.939131 7.147828 7.512319 7.880229 31 H 8.364852 8.418962 8.289366 8.977075 9.545067 32 H 7.039211 7.083007 7.693041 8.697961 9.387429 33 H 4.833553 4.639496 5.647380 6.811734 7.479370 34 H 2.550122 4.016114 7.421768 8.155589 7.697539 35 H 2.553187 3.346389 6.875960 7.700582 7.386847 36 H 2.562148 3.236564 6.122948 6.716989 6.165554 37 H 3.106073 3.949797 6.581058 7.719215 7.988367 38 H 3.265256 3.503265 6.238218 7.536113 8.009691 39 H 3.705062 4.664874 7.788543 9.020421 9.328824 11 12 13 14 15 11 C 0.000000 12 C 1.389772 0.000000 13 C 6.119034 5.585012 0.000000 14 C 7.477927 6.971972 1.387202 0.000000 15 C 8.441953 7.764843 2.403415 1.390341 0.000000 16 C 8.252577 7.385301 2.776616 2.408731 1.390390 17 C 7.046250 6.094733 2.410859 2.784871 2.408679 18 C 5.587851 4.528908 7.679522 8.835456 9.169700 19 O 6.819290 5.486355 6.263041 7.149151 7.042104 20 C 4.525179 3.558869 3.368960 4.540646 5.087503 21 N 4.738631 3.676723 4.505400 5.616466 6.058844 22 C 7.413717 6.089720 5.656254 6.354530 6.028976 23 H 3.695569 3.005385 2.644252 4.022405 4.809273 24 H 3.870143 3.404515 5.285524 6.468913 7.040992 25 H 3.394574 3.875388 6.258783 7.416181 8.322820 26 H 2.146467 3.390760 6.919338 8.161951 9.260293 27 H 1.083516 2.142898 6.744117 8.077256 9.095099 28 H 2.158466 1.082614 5.864044 7.229226 7.948965 29 H 5.441147 5.118996 1.085687 2.147915 3.388848 30 H 7.907430 7.565811 2.144751 1.083796 2.150457 31 H 9.481066 8.836481 3.385448 2.147157 1.084063 32 H 9.179058 8.236403 3.860469 3.391261 2.148954 33 H 7.147023 6.050311 3.384967 3.867694 3.398284 34 H 6.372452 5.390237 8.064646 9.135388 9.441830 35 H 6.152308 5.072176 8.500561 9.663365 9.924121 36 H 4.828511 3.948152 7.724672 8.952519 9.441634 37 H 7.201793 5.963081 4.757148 5.389519 5.103875 38 H 7.330385 5.987003 5.566897 6.284844 5.905082 39 H 8.490367 7.164783 6.454448 6.992686 6.499120 16 17 18 19 20 16 C 0.000000 17 C 1.388009 0.000000 18 C 8.428591 7.210233 0.000000 19 O 6.019303 4.936990 3.191069 0.000000 20 C 4.679463 3.558660 4.341260 3.613246 0.000000 21 N 5.536485 4.409586 3.266172 2.916437 1.162485 22 C 4.896728 3.951469 4.539240 1.395341 3.713472 23 H 4.569843 3.422742 5.886335 5.221109 2.280984 24 H 6.584846 5.426078 7.100417 6.720051 5.067129 25 H 8.225187 7.198799 8.329518 8.621968 6.292088 26 H 9.278576 8.207733 7.728763 8.821183 6.236187 27 H 8.967125 7.789737 5.586175 7.227462 4.938701 28 H 7.498548 6.195068 3.489920 4.797308 3.245922 29 H 3.862248 3.392982 7.635080 6.668473 3.368474 30 H 3.392225 3.868665 9.612355 8.106009 5.281990 31 H 2.149130 3.390676 10.156519 7.939393 6.106779 32 H 1.083853 2.143161 8.940457 6.264568 5.495218 33 H 2.159210 1.083013 6.771952 4.256072 3.695008 34 H 8.744411 7.621923 1.094587 3.464109 4.714164 35 H 9.083239 7.836759 1.094425 3.506029 5.231998 36 H 8.813816 7.565988 1.095252 4.084953 4.416147 37 H 4.084323 3.208376 4.875695 2.079143 3.065521 38 H 4.666004 3.643574 5.047483 2.072492 4.001521 39 H 5.329360 4.603144 5.177756 2.043760 4.691233 21 22 23 24 25 21 N 0.000000 22 C 3.400081 0.000000 23 H 3.271755 5.117130 0.000000 24 H 5.687441 6.731423 3.189047 0.000000 25 H 6.944742 8.784085 4.297312 2.476286 0.000000 26 H 6.672650 9.270609 4.831060 4.287325 2.476008 27 H 5.005057 7.938844 4.472759 4.953658 4.290026 28 H 3.033573 5.581635 3.432105 4.290838 4.957839 29 H 4.510365 6.262662 2.395141 5.111370 5.681099 30 H 6.359322 7.362971 4.700827 7.130559 7.771702 31 H 7.046983 6.860052 5.872945 8.040099 9.265159 32 H 6.235130 5.003106 5.521631 7.318547 9.107799 33 H 4.337756 3.188878 3.743208 5.344069 7.378300 34 H 3.561926 4.784634 6.529093 8.050678 9.233132 35 H 4.206163 4.887528 6.607291 7.419042 8.747103 36 H 3.438765 5.361474 5.744884 6.865151 7.795493 37 H 2.963983 1.100914 4.578274 6.639678 8.552475 38 H 3.895656 1.099323 4.918456 6.102787 8.315185 39 H 4.326713 1.095621 6.162968 7.764571 9.861564 26 27 28 29 30 26 H 0.000000 27 H 2.474459 0.000000 28 H 4.293451 2.484267 0.000000 29 H 6.093507 5.996715 5.473735 0.000000 30 H 8.395677 8.437110 7.863789 2.472688 0.000000 31 H 10.227182 10.116489 9.018213 4.283844 2.475994 32 H 10.256222 9.910799 8.302702 4.946097 4.288252 33 H 8.453665 7.921754 6.075913 4.276268 4.951463 34 H 8.508107 6.259862 4.324046 8.036474 9.874809 35 H 8.255171 6.195835 4.101223 8.501998 10.488231 36 H 6.940593 4.690684 2.883254 7.527990 9.656120 37 H 8.984960 7.707665 5.510370 5.390600 6.367191 38 H 9.072386 7.981926 5.637264 6.221904 7.341507 39 H 10.363355 8.985985 6.614693 7.136079 7.992509 31 32 33 34 35 31 H 0.000000 32 H 2.476584 0.000000 33 H 4.296382 2.488396 0.000000 34 H 10.377226 9.225295 7.229811 0.000000 35 H 10.915409 9.522842 7.279036 1.761814 0.000000 36 H 10.454806 9.428428 7.232274 1.764172 1.762008 37 H 5.934861 4.306067 2.682628 5.050674 5.427588 38 H 6.758932 4.728053 2.692856 5.482703 5.283537 39 H 7.214379 5.235349 3.826705 5.265732 5.433130 36 37 38 39 36 H 0.000000 37 H 5.574910 0.000000 38 H 5.797665 1.771444 0.000000 39 H 6.101398 1.773591 1.775410 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2851292 0.2187211 0.1460758 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2060.4258423988 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2060.3947352121 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.44420149 A.U. after 11 cycles Convg = 0.9310D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13695999D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013328 0.000141060 -0.000046154 2 16 -0.000607367 0.000176137 -0.000008408 3 7 0.000203241 -0.000383041 0.000166091 4 6 0.000502384 0.001273970 0.001503752 5 6 0.000285743 0.000305259 0.000445949 6 13 0.000361022 -0.000155464 -0.000406340 7 8 0.000337734 0.000112092 0.000402762 8 6 0.000093916 0.000009346 0.000058328 9 6 -0.000095766 0.000073574 -0.000046657 10 6 0.000047407 -0.000070146 0.000001637 11 6 -0.000072271 -0.000006942 -0.000033079 12 6 0.000157993 -0.000036423 0.000006458 13 6 0.000023352 -0.000017743 0.000151037 14 6 -0.000141011 -0.000060514 0.000010102 15 6 -0.000045656 -0.000041352 -0.000041785 16 6 -0.000007772 -0.000020904 -0.000063490 17 6 0.000151326 0.000029035 0.000084926 18 6 -0.000069555 0.000000841 0.000142343 19 8 -0.000211588 -0.000095724 0.000197664 20 6 0.000091094 -0.000483835 -0.002726113 21 7 -0.000973964 -0.001006981 0.000011387 22 6 0.000044625 0.000083200 -0.000037104 23 1 -0.000055999 0.000183338 0.000210787 24 1 0.000001518 -0.000006355 0.000011148 25 1 0.000041338 0.000000000 0.000012450 26 1 0.000013247 0.000014924 -0.000003159 27 1 0.000004485 0.000010022 -0.000015340 28 1 0.000020846 -0.000009223 -0.000034641 29 1 0.000001628 0.000034547 0.000009687 30 1 -0.000006291 -0.000011792 -0.000021973 31 1 -0.000004907 -0.000008365 -0.000016265 32 1 -0.000004841 -0.000046027 -0.000015263 33 1 -0.000006733 -0.000010803 0.000014889 34 1 -0.000003096 0.000000586 0.000019587 35 1 -0.000017256 -0.000006930 0.000008240 36 1 -0.000022148 -0.000012901 0.000013797 37 1 -0.000012267 0.000005380 0.000006741 38 1 0.000011793 0.000060256 0.000032001 39 1 -0.000049533 -0.000022104 -0.000005992 ------------------------------------------------------------------- Cartesian Forces: Max 0.002726113 RMS 0.000367244 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.880785 -1.395983 -0.625848 2 16 0 1.115657 -0.003688 -1.489058 3 7 0 -0.474111 -0.067080 -1.125307 4 6 0 -0.934615 -0.675387 -0.024691 5 6 0 -2.416763 -0.764085 0.111629 6 13 0 1.300049 2.562587 0.417847 7 8 0 1.767141 1.206514 -0.751678 8 6 0 1.702981 -2.654663 -1.190150 9 6 0 2.239230 -3.763709 -0.550378 10 6 0 2.943418 -3.605958 0.638617 11 6 0 3.116975 -2.341384 1.188349 12 6 0 2.585431 -1.223853 0.555980 13 6 0 -2.962754 -1.673233 1.013222 14 6 0 -4.339242 -1.774342 1.153579 15 6 0 -5.173560 -0.963155 0.392648 16 6 0 -4.629005 -0.056280 -0.509745 17 6 0 -3.252117 0.043448 -0.654653 18 6 0 2.932926 3.243363 1.214577 19 8 0 0.135965 3.614369 -0.276426 20 6 0 -0.409795 0.482576 1.441333 21 7 0 0.260041 1.413128 1.632297 22 6 0 -1.165195 3.398228 -0.731274 23 1 0 -0.398502 -1.535661 0.384250 24 1 0 1.152266 -2.768040 -2.118324 25 1 0 2.110321 -4.748895 -0.982465 26 1 0 3.364023 -4.472868 1.134704 27 1 0 3.668429 -2.220605 2.113173 28 1 0 2.721285 -0.231175 0.966013 29 1 0 -2.306865 -2.294635 1.615165 30 1 0 -4.760752 -2.483176 1.856766 31 1 0 -6.249221 -1.039422 0.503742 32 1 0 -5.279244 0.574493 -1.104733 33 1 0 -2.809085 0.737955 -1.357684 34 1 0 2.716298 3.965291 2.008322 35 1 0 3.558096 3.753361 0.475131 36 1 0 3.539765 2.445481 1.655861 37 1 0 -1.764901 2.813326 -0.016911 38 1 0 -1.178687 2.857110 -1.688017 39 1 0 -1.669133 4.359670 -0.879933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.808048 0.000000 3 N 2.749723 1.632083 0.000000 4 C 2.967680 2.607520 1.339199 0.000000 5 C 4.405915 3.952011 2.406184 1.491044 0.000000 6 Al 4.134831 3.202507 3.527621 3.959044 4.997519 7 O 2.608015 1.559728 2.604775 3.371875 4.704637 8 C 1.390800 2.731659 3.382236 3.497533 4.716058 9 C 2.395893 4.035008 4.621453 4.459526 5.578016 10 C 2.758994 4.565530 5.226336 4.905850 6.089787 11 C 2.390243 4.079044 4.839562 4.545591 5.854012 12 C 1.386677 2.798432 3.677723 3.609532 5.042894 13 C 5.120868 5.067763 3.653269 2.487230 1.391951 14 C 6.480605 6.314639 4.800760 3.766631 2.408777 15 C 7.140620 6.634428 5.019159 4.269150 2.778225 16 C 6.647229 5.827775 4.200259 3.777180 2.404394 17 C 5.330992 4.447010 2.819760 2.506869 1.391803 18 C 5.100755 4.599506 5.295469 5.643604 6.774608 19 O 5.316966 3.939621 3.826991 4.428489 5.083096 20 C 3.612337 3.339258 2.625623 1.940500 2.711125 21 N 3.951852 3.533030 3.214712 2.921422 3.770672 22 C 5.680983 4.165279 3.555449 4.140865 4.427387 23 H 2.496989 2.854628 2.107417 1.093034 2.177850 24 H 2.154243 2.835305 3.305506 3.621818 4.661169 25 H 3.379627 4.874729 5.349681 5.175175 6.129457 26 H 3.842754 5.649146 6.264973 5.851782 6.944007 27 H 3.373116 4.940388 5.682082 5.305297 6.569413 28 H 2.144118 2.942306 3.822447 3.813715 5.235790 29 H 4.833852 5.157354 3.978841 2.682194 2.148321 30 H 7.173240 7.202401 5.753744 4.631124 3.390437 31 H 8.215844 7.699702 6.078745 5.353205 3.862292 32 H 7.441648 6.432477 4.847818 4.648064 3.386020 33 H 5.204244 3.996360 2.480763 2.699638 2.137503 34 H 6.031600 5.526890 6.021491 6.244853 7.232755 35 H 5.526416 4.892746 5.780646 6.328355 7.499225 36 H 4.766053 4.665324 5.491726 5.708252 6.940186 37 H 5.601796 4.289568 3.345358 3.586161 3.638587 38 H 5.345782 3.672570 3.060059 3.912130 4.229020 39 H 6.767128 5.212004 4.591775 5.159724 5.272097 6 7 8 9 10 6 Al 0.000000 7 O 1.850647 0.000000 8 C 5.474276 3.886523 0.000000 9 C 6.468503 4.996649 1.388112 0.000000 10 C 6.387515 5.145526 2.405833 1.390854 0.000000 11 C 5.286192 4.263019 2.784740 2.411766 1.389775 12 C 4.001052 2.878585 2.423820 2.791908 2.410271 13 C 6.038885 5.812033 5.252346 5.820272 6.225643 14 C 7.152052 7.057153 6.540374 7.080772 7.527094 15 C 7.371506 7.361404 7.256257 7.980091 8.539921 16 C 6.547715 6.524099 6.878125 7.805084 8.441596 17 C 5.312111 5.153163 5.667412 6.682829 7.305845 18 C 1.940239 3.061694 6.487078 7.259155 6.873503 19 O 1.715620 2.946925 6.526193 7.676901 7.800784 20 C 2.880544 3.173709 4.607688 5.386574 5.348318 21 N 1.969203 2.827963 5.157054 5.956584 5.777468 22 C 2.845382 3.660959 6.713753 7.931971 8.235042 23 H 4.436422 3.674216 2.854318 3.577059 3.939449 24 H 5.905047 4.247690 1.085195 2.152046 3.392795 25 H 7.488336 5.969751 2.143564 1.083471 2.151340 26 H 7.366919 6.193856 3.386720 2.146524 1.083764 27 H 5.600204 4.854628 3.868246 3.393859 2.149223 28 H 3.182059 2.434708 3.399893 3.874353 3.397895 29 H 6.167334 5.870053 4.906962 5.245449 5.498972 30 H 8.016453 7.939218 7.147934 7.512247 7.880278 31 H 8.365005 8.419166 8.289499 8.977009 9.545151 32 H 7.039734 7.083477 7.693258 8.697974 9.387632 33 H 4.833919 4.639897 5.647713 6.811916 7.479712 34 H 2.550089 4.016136 7.421645 8.155487 7.697499 35 H 2.553429 3.346492 6.875854 7.700481 7.386754 36 H 2.561781 3.236275 6.122501 6.716615 6.165252 37 H 3.105769 3.949309 6.580395 7.718486 7.987815 38 H 3.265814 3.504155 6.239513 7.537349 8.011007 39 H 3.705372 4.665493 7.788982 9.020709 9.329140 11 12 13 14 15 11 C 0.000000 12 C 1.389713 0.000000 13 C 6.118840 5.585103 0.000000 14 C 7.477829 6.972177 1.387314 0.000000 15 C 8.441898 7.765088 2.403536 1.390370 0.000000 16 C 8.252602 7.385600 2.776753 2.408805 1.390422 17 C 7.046234 6.094970 2.410920 2.784942 2.408741 18 C 5.587840 4.528855 7.679356 8.835469 9.169814 19 O 6.819310 5.486455 6.262906 7.149167 7.042190 20 C 4.525136 3.559091 3.368738 4.540599 5.087567 21 N 4.738726 3.676896 4.505029 5.616274 6.058669 22 C 7.413843 6.089980 5.656342 6.354740 6.029250 23 H 3.695178 3.005091 2.643846 4.022222 4.809264 24 H 3.869910 3.404464 5.285696 6.469115 7.041212 25 H 3.394392 3.875366 6.259278 7.416705 8.323322 26 H 2.146424 3.390756 6.919597 8.162272 9.260619 27 H 1.083507 2.142720 6.744041 8.077299 9.095172 28 H 2.158468 1.082587 5.864304 7.229632 7.949410 29 H 5.440809 5.118888 1.085664 2.148097 3.389001 30 H 7.907305 7.566000 2.144848 1.083785 2.150469 31 H 9.481003 8.836731 3.385580 2.147188 1.084068 32 H 9.179165 8.236816 3.860587 3.391254 2.148879 33 H 7.147224 6.050753 3.385061 3.867745 3.398261 34 H 6.372365 5.390143 8.064416 9.135349 9.441919 35 H 6.152168 5.072009 8.500526 9.663526 9.924421 36 H 4.828187 3.947721 7.723959 8.951980 9.441215 37 H 7.201139 5.962584 4.756600 5.389246 5.103774 38 H 7.331476 5.988187 5.568088 6.286026 5.906150 39 H 8.490509 7.165117 6.453945 6.992192 6.498687 16 17 18 19 20 16 C 0.000000 17 C 1.388080 0.000000 18 C 8.428745 7.210287 0.000000 19 O 6.019389 4.936966 3.191196 0.000000 20 C 4.679616 3.558762 4.341330 3.613402 0.000000 21 N 5.536269 4.409242 3.266277 2.916176 1.162357 22 C 4.897008 3.951666 4.539264 1.395213 3.713742 23 H 4.570006 3.422868 5.884465 5.219671 2.278340 24 H 6.585155 5.426361 7.100419 6.720164 5.067316 25 H 8.225729 7.199289 8.329457 8.622109 6.292382 26 H 9.278953 8.208058 7.728677 8.821285 6.236357 27 H 8.967241 7.789785 5.585999 7.227407 4.938670 28 H 7.499014 6.195442 3.489841 4.797473 3.246387 29 H 3.862358 3.392965 7.634482 6.667974 3.367788 30 H 3.392278 3.868725 9.612406 8.106072 5.281960 31 H 2.149144 3.390740 10.156740 7.939586 6.106918 32 H 1.083835 2.143321 8.941018 6.265096 5.495675 33 H 2.159148 1.082991 6.772319 4.256313 3.695444 34 H 8.744551 7.621959 1.094595 3.464295 4.714152 35 H 9.083610 7.837019 1.094402 3.506442 5.232182 36 H 8.813482 7.565573 1.095262 4.084836 4.415658 37 H 4.084192 3.207920 4.875559 2.079016 3.065156 38 H 4.666998 3.644674 5.047734 2.072279 4.002804 39 H 5.329024 4.602864 5.178037 2.044033 4.691062 21 22 23 24 25 21 N 0.000000 22 C 3.399763 0.000000 23 H 3.269046 5.116197 0.000000 24 H 5.687301 6.731819 3.191632 0.000000 25 H 6.944857 8.784515 4.299648 2.476253 0.000000 26 H 6.672875 9.270914 4.831869 4.287248 2.475957 27 H 5.005234 7.938897 4.471940 4.953416 4.289863 28 H 3.034038 5.581942 3.431210 4.290762 4.957786 29 H 4.509635 6.262418 2.394378 5.111619 5.681779 30 H 6.359240 7.363213 4.700566 7.130657 7.772153 31 H 7.046923 6.860417 5.872942 8.040234 9.265579 32 H 6.235248 5.003834 5.521908 7.318758 9.108188 33 H 4.337670 3.189329 3.743605 5.344425 7.378812 34 H 3.562040 4.784656 6.526872 8.050661 9.233041 35 H 4.206291 4.887843 6.605806 7.419076 8.746942 36 H 3.438444 5.361230 5.742511 6.864796 7.795070 37 H 2.963247 1.100941 4.576207 6.639085 8.552007 38 H 3.896089 1.099248 4.919291 6.104165 8.316652 39 H 4.326098 1.095639 6.161785 7.765189 9.862086 26 27 28 29 30 26 H 0.000000 27 H 2.474420 0.000000 28 H 4.293429 2.484128 0.000000 29 H 6.093809 5.996468 5.473715 0.000000 30 H 8.395964 8.437167 7.864212 2.472950 0.000000 31 H 10.227469 10.116582 9.018699 4.284039 2.476013 32 H 10.256559 9.911022 8.303346 4.946189 4.288199 33 H 8.454108 7.922002 6.076494 4.276290 4.951502 34 H 8.507954 6.259621 4.323974 8.035758 9.874815 35 H 8.254910 6.195452 4.100944 8.501512 10.488400 36 H 6.940176 4.690208 2.882757 7.526848 9.655600 37 H 8.984470 7.707061 5.510080 5.389682 6.367003 38 H 9.073729 7.982906 5.638366 6.222884 7.342706 39 H 10.363646 8.986004 6.615069 7.135264 7.992006 31 32 33 34 35 31 H 0.000000 32 H 2.476443 0.000000 33 H 4.296336 2.488451 0.000000 34 H 10.377448 9.225904 7.230183 0.000000 35 H 10.915816 9.523641 7.279621 1.761878 0.000000 36 H 10.454481 9.428489 7.232220 1.764128 1.762104 37 H 5.934970 4.306546 2.682380 5.050716 5.427712 38 H 6.759962 4.729178 2.694093 5.482873 5.283899 39 H 7.214010 5.235551 3.826821 5.265886 5.433943 36 37 38 39 36 H 0.000000 37 H 5.574312 0.000000 38 H 5.797823 1.771485 0.000000 39 H 6.101393 1.773459 1.775168 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2851313 0.2187164 0.1460735 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2060.4262567682 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2060.3951507053 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.44420161 A.U. after 9 cycles Convg = 0.3549D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13698823D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060637 0.000063024 -0.000037309 2 16 -0.000616066 0.000195822 0.000050021 3 7 0.000298331 -0.000269306 -0.000104049 4 6 0.000496893 0.001230792 0.001812396 5 6 0.000062865 0.000229388 0.000389245 6 13 0.000282424 -0.000092016 -0.000456595 7 8 0.000299873 0.000090147 0.000369872 8 6 0.000013458 0.000039760 0.000018553 9 6 0.000013958 0.000020659 -0.000003865 10 6 0.000012766 -0.000014124 -0.000002130 11 6 0.000009864 -0.000018936 0.000000629 12 6 0.000088071 -0.000009006 -0.000037785 13 6 -0.000027965 0.000078234 0.000133796 14 6 -0.000047383 -0.000036353 -0.000021577 15 6 -0.000013880 -0.000045636 -0.000046514 16 6 0.000049547 -0.000091182 -0.000045921 17 6 0.000105273 0.000009968 0.000113414 18 6 -0.000087811 -0.000025596 0.000171944 19 8 -0.000099480 -0.000085489 0.000238468 20 6 -0.000106072 -0.000513674 -0.002612417 21 7 -0.000749285 -0.000752454 0.000069250 22 6 -0.000043195 0.000048560 -0.000010644 23 1 -0.000015088 -0.000033349 0.000026885 24 1 -0.000001101 0.000005926 0.000003128 25 1 0.000003409 0.000002772 -0.000003157 26 1 0.000003226 -0.000000785 -0.000002076 27 1 0.000003526 -0.000001783 -0.000001464 28 1 0.000025373 0.000000051 -0.000011119 29 1 -0.000008398 -0.000000775 0.000011453 30 1 -0.000004592 -0.000012221 -0.000011830 31 1 -0.000001391 -0.000008043 -0.000011870 32 1 0.000007533 -0.000015143 -0.000014888 33 1 0.000012961 -0.000001513 0.000010175 34 1 -0.000000556 0.000003085 0.000010362 35 1 -0.000014640 -0.000008366 0.000003446 36 1 -0.000004196 -0.000001372 0.000009853 37 1 -0.000012202 -0.000003392 -0.000013788 38 1 0.000004231 0.000015162 -0.000005790 39 1 -0.000000915 0.000007163 0.000011899 ------------------------------------------------------------------- Cartesian Forces: Max 0.002612417 RMS 0.000355967 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000320 Magnitude of corrector gradient = 0.0038522308 Magnitude of analytic gradient = 0.0038503727 Magnitude of difference = 0.0000460960 Angle between gradients (degrees)= 0.6852 Pt 1 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.880788 -1.395996 -0.625835 2 16 0 1.115640 -0.003670 -1.489052 3 7 0 -0.474126 -0.067022 -1.125323 4 6 0 -0.934595 -0.675436 -0.024709 5 6 0 -2.416773 -0.764164 0.111584 6 13 0 1.300058 2.562603 0.417803 7 8 0 1.767177 1.206550 -0.751698 8 6 0 1.702976 -2.654666 -1.190162 9 6 0 2.239248 -3.763708 -0.550389 10 6 0 2.943418 -3.605940 0.638615 11 6 0 3.117012 -2.341376 1.188360 12 6 0 2.585424 -1.223859 0.556010 13 6 0 -2.962787 -1.673283 1.013186 14 6 0 -4.339264 -1.774349 1.153573 15 6 0 -5.173564 -0.963150 0.392648 16 6 0 -4.629003 -0.056281 -0.509741 17 6 0 -3.252113 0.043429 -0.654651 18 6 0 2.932910 3.243409 1.214583 19 8 0 0.135960 3.614367 -0.276418 20 6 0 -0.409784 0.482587 1.441390 21 7 0 0.260062 1.413124 1.632430 22 6 0 -1.165202 3.398187 -0.731277 23 1 0 -0.398497 -1.535948 0.383877 24 1 0 1.152294 -2.768011 -2.118360 25 1 0 2.110316 -4.748899 -0.982459 26 1 0 3.364001 -4.472860 1.134701 27 1 0 3.668454 -2.220616 2.113193 28 1 0 2.721246 -0.231183 0.966059 29 1 0 -2.306923 -2.294780 1.615057 30 1 0 -4.760773 -2.483190 1.856753 31 1 0 -6.249223 -1.039412 0.503744 32 1 0 -5.279221 0.574556 -1.104684 33 1 0 -2.809058 0.737965 -1.357638 34 1 0 2.716170 3.965305 2.008329 35 1 0 3.558002 3.753523 0.475150 36 1 0 3.539865 2.445617 1.655859 37 1 0 -1.764972 2.813485 -0.016805 38 1 0 -1.178700 2.856850 -1.687896 39 1 0 -1.669052 4.359641 -0.880149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.808083 0.000000 3 N 2.749778 1.632074 0.000000 4 C 2.967648 2.607495 1.339235 0.000000 5 C 4.405908 3.952003 2.406205 1.491074 0.000000 6 Al 4.134844 3.202477 3.527590 3.959089 4.997597 7 O 2.608063 1.559751 2.604806 3.371936 4.704721 8 C 1.390802 2.731680 3.382289 3.497487 4.716024 9 C 2.395880 4.035029 4.621518 4.459488 5.577993 10 C 2.758961 4.565532 5.226377 4.905795 6.089754 11 C 2.390251 4.079080 4.839637 4.545592 5.854044 12 C 1.386687 2.798464 3.677770 3.609506 5.042897 13 C 5.120888 5.067777 3.653317 2.487265 1.391947 14 C 6.480624 6.314646 4.800795 3.766661 2.408773 15 C 7.140626 6.634416 5.019163 4.269171 2.778216 16 C 6.647232 5.827756 4.200246 3.777203 2.404393 17 C 5.330989 4.446989 2.819742 2.506887 1.391802 18 C 5.100802 4.599526 5.295470 5.643650 6.774685 19 O 5.316978 3.939600 3.826940 4.428528 5.083161 20 C 3.612370 3.339289 2.625685 1.940591 2.711232 21 N 3.951920 3.533124 3.214819 2.921541 3.770809 22 C 5.680966 4.165225 3.555353 4.140873 4.427416 23 H 2.496847 2.854531 2.107403 1.093080 2.177897 24 H 2.154241 2.835304 3.305557 3.621788 4.661148 25 H 3.379618 4.874752 5.349740 5.175120 6.129403 26 H 3.842720 5.649147 6.265008 5.851716 6.943958 27 H 3.373133 4.940433 5.682158 5.305306 6.569451 28 H 2.144129 2.942329 3.822463 3.813680 5.235785 29 H 4.833873 5.157384 3.978911 2.682236 2.148321 30 H 7.173254 7.202407 5.753781 4.631146 3.390428 31 H 8.215849 7.699689 6.078746 5.353225 3.862282 32 H 7.441646 6.432444 4.847782 4.648076 3.386013 33 H 5.204227 3.996317 2.480703 2.699633 2.137496 34 H 6.031603 5.526855 6.021413 6.244823 7.232747 35 H 5.526551 4.892824 5.780669 6.328426 7.499308 36 H 4.766200 4.665441 5.491853 5.708422 6.940390 37 H 5.601982 4.289731 3.345506 3.586385 3.638804 38 H 5.345572 3.672344 3.059729 3.911883 4.228793 39 H 6.767082 5.211886 4.591655 5.159768 5.272191 6 7 8 9 10 6 Al 0.000000 7 O 1.850625 0.000000 8 C 5.474284 3.886561 0.000000 9 C 6.468514 4.996682 1.388117 0.000000 10 C 6.387511 5.145538 2.405834 1.390854 0.000000 11 C 5.286217 4.263057 2.784783 2.411793 1.389775 12 C 4.001070 2.878631 2.423848 2.791914 2.410247 13 C 6.038961 5.812126 5.252352 5.820293 6.225650 14 C 7.152095 7.057226 6.540392 7.080809 7.527108 15 C 7.371522 7.361454 7.256261 7.980114 8.539919 16 C 6.547722 6.524140 6.878121 7.805097 8.441585 17 C 5.312123 5.153206 5.667398 6.682829 7.305821 18 C 1.940247 3.061698 6.487128 7.259200 6.873531 19 O 1.715598 2.946921 6.526197 7.676905 7.800765 20 C 2.880582 3.173785 4.607731 5.386611 5.348314 21 N 1.969317 2.828097 5.157125 5.956632 5.777462 22 C 2.845364 3.660948 6.713722 7.931944 8.234996 23 H 4.436706 3.674366 2.854001 3.576795 3.939309 24 H 5.905032 4.247703 1.085195 2.152071 3.392809 25 H 7.488344 5.969787 2.143566 1.083471 2.151347 26 H 7.366921 6.193871 3.386712 2.146508 1.083763 27 H 5.600253 4.854681 3.868289 3.393882 2.149228 28 H 3.182074 2.434751 3.399917 3.874361 3.397877 29 H 6.167487 5.870190 4.906941 5.245434 5.498969 30 H 8.016500 7.939290 7.147948 7.512280 7.880291 31 H 8.365019 8.419213 8.289502 8.977033 9.545151 32 H 7.039689 7.083484 7.693261 8.697997 9.387621 33 H 4.833874 4.639899 5.647694 6.811909 7.479673 34 H 2.550043 4.016101 7.421652 8.155497 7.697499 35 H 2.553408 3.346533 6.875993 7.700624 7.386889 36 H 2.561875 3.236363 6.122653 6.716759 6.165377 37 H 3.105839 3.949478 6.580585 7.718675 7.987960 38 H 3.265699 3.504019 6.239280 7.537113 8.010753 39 H 3.705353 4.665420 7.788914 9.020662 9.329094 11 12 13 14 15 11 C 0.000000 12 C 1.389711 0.000000 13 C 6.118904 5.585126 0.000000 14 C 7.477886 6.972189 1.387304 0.000000 15 C 8.441938 7.765085 2.403516 1.390363 0.000000 16 C 8.252634 7.385596 2.776739 2.408802 1.390419 17 C 7.046257 6.094961 2.410910 2.784940 2.408736 18 C 5.587881 4.528902 7.679431 8.835504 9.169821 19 O 6.819320 5.486460 6.262951 7.149180 7.042184 20 C 4.525161 3.559091 3.368822 4.540640 5.087593 21 N 4.738737 3.676910 4.505123 5.616324 6.058715 22 C 7.413835 6.089961 5.656348 6.354720 6.029215 23 H 3.695228 3.005131 2.643950 4.022302 4.809307 24 H 3.869952 3.404485 5.285726 6.469167 7.041248 25 H 3.394415 3.875373 6.259264 7.416715 8.323324 26 H 2.146417 3.390733 6.919584 8.162267 9.260600 27 H 1.083507 2.142732 6.744105 8.077350 9.095207 28 H 2.158464 1.082587 5.864308 7.229615 7.949377 29 H 5.440893 5.118937 1.085663 2.148074 3.388975 30 H 7.907361 7.566007 2.144833 1.083783 2.150470 31 H 9.481043 8.836727 3.385556 2.147174 1.084067 32 H 9.179185 8.236798 3.860572 3.391254 2.148885 33 H 7.147220 6.050723 3.385049 3.867743 3.398261 34 H 6.372382 5.390153 8.064399 9.135283 9.441821 35 H 6.152312 5.072158 8.500612 9.663563 9.924417 36 H 4.828319 3.947871 7.724173 8.952155 9.441358 37 H 7.201304 5.962735 4.756756 5.389340 5.103834 38 H 7.331272 5.987982 5.567846 6.285787 5.905929 39 H 8.490510 7.165095 6.454040 6.992274 6.498747 16 17 18 19 20 16 C 0.000000 17 C 1.388081 0.000000 18 C 8.428747 7.210299 0.000000 19 O 6.019383 4.936972 3.191178 0.000000 20 C 4.679647 3.558803 4.341334 3.613412 0.000000 21 N 5.536336 4.409328 3.266290 2.916260 1.162364 22 C 4.896973 3.951641 4.539256 1.395225 3.713739 23 H 4.570027 3.422878 5.884777 5.219902 2.278804 24 H 6.585176 5.426366 7.100442 6.720151 5.067376 25 H 8.225725 7.199272 8.329504 8.622111 6.292408 26 H 9.278926 8.208021 7.728715 8.821266 6.236343 27 H 8.967270 7.789808 5.586063 7.227433 4.938690 28 H 7.498983 6.195412 3.489893 4.797469 3.246346 29 H 3.862344 3.392960 7.634643 6.668086 3.367947 30 H 3.392278 3.868722 9.612444 8.106085 5.281995 31 H 2.149142 3.390737 10.156742 7.939576 6.106939 32 H 1.083834 2.143314 8.940966 6.265036 5.495668 33 H 2.159156 1.082990 6.772280 4.256273 3.695442 34 H 8.744450 7.621874 1.094596 3.464204 4.714057 35 H 9.083594 7.837022 1.094403 3.506364 5.232205 36 H 8.813610 7.565707 1.095259 4.084880 4.415791 37 H 4.084264 3.208059 4.875576 2.079027 3.065281 38 H 4.666794 3.644444 5.047687 2.072302 4.002597 39 H 5.329060 4.602892 5.178023 2.044014 4.691145 21 22 23 24 25 21 N 0.000000 22 C 3.399848 0.000000 23 H 3.269497 5.116356 0.000000 24 H 5.687389 6.731775 3.191257 0.000000 25 H 6.944898 8.784482 4.299311 2.476286 0.000000 26 H 6.672853 9.270865 4.831726 4.287256 2.475942 27 H 5.005231 7.938904 4.472069 4.953458 4.289880 28 H 3.034011 5.581913 3.431348 4.290775 4.957793 29 H 4.509797 6.262482 2.394519 5.111608 5.681707 30 H 6.359275 7.363194 4.700647 7.130709 7.772158 31 H 7.046961 6.860381 5.872982 8.040271 9.265581 32 H 6.235275 5.003747 5.521912 7.318790 9.108204 33 H 4.337724 3.189260 3.743576 5.344425 7.378799 34 H 3.561937 4.784570 6.527157 8.050640 9.233050 35 H 4.206325 4.887779 6.606113 7.419173 8.747091 36 H 3.438560 5.361293 5.742952 6.864921 7.795215 37 H 2.963402 1.100940 4.576610 6.639282 8.552192 38 H 3.896017 1.099249 4.919109 6.103925 8.316411 39 H 4.326256 1.095637 6.161983 7.765087 9.862027 26 27 28 29 30 26 H 0.000000 27 H 2.474417 0.000000 28 H 4.293413 2.484143 0.000000 29 H 6.093780 5.996564 5.473767 0.000000 30 H 8.395957 8.437214 7.864191 2.472912 0.000000 31 H 10.227451 10.116615 9.018664 4.284004 2.476007 32 H 10.256536 9.911035 8.303293 4.946174 4.288206 33 H 8.454059 7.921998 6.076437 4.276283 4.951499 34 H 8.507968 6.259669 4.323986 8.035845 9.874753 35 H 8.255060 6.195622 4.101101 8.501689 10.488443 36 H 6.940306 4.690354 2.882918 7.527149 9.655780 37 H 8.984606 7.707216 5.510188 5.389903 6.367088 38 H 9.073469 7.982722 5.638174 6.222674 7.342466 39 H 10.363605 8.986036 6.615048 7.135422 7.992103 31 32 33 34 35 31 H 0.000000 32 H 2.476456 0.000000 33 H 4.296341 2.488452 0.000000 34 H 10.377343 9.225742 7.230049 0.000000 35 H 10.915801 9.523562 7.279572 1.761866 0.000000 36 H 10.454618 9.428561 7.232294 1.764131 1.762107 37 H 5.935006 4.306534 2.682486 5.050593 5.427683 38 H 6.759759 4.728983 2.693847 5.482770 5.283856 39 H 7.214077 5.235515 3.826768 5.265831 5.433811 36 37 38 39 36 H 0.000000 37 H 5.574444 0.000000 38 H 5.797816 1.771479 0.000000 39 H 6.101446 1.773461 1.775184 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2851287 0.2187150 0.1460728 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2060.4163377119 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2060.3852316547 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.44420103 A.U. after 6 cycles Convg = 0.6202D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13699218D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055732 0.000074293 -0.000036722 2 16 -0.000600551 0.000195992 0.000046043 3 7 0.000294993 -0.000278707 -0.000072530 4 6 0.000488717 0.001217999 0.001778313 5 6 0.000079569 0.000244149 0.000397239 6 13 0.000288653 -0.000106216 -0.000437362 7 8 0.000290685 0.000078088 0.000369450 8 6 0.000023528 0.000044757 0.000023236 9 6 0.000006096 0.000026032 -0.000003009 10 6 0.000018987 -0.000023033 -0.000002089 11 6 -0.000001209 -0.000020994 -0.000003556 12 6 0.000087917 -0.000006390 -0.000044981 13 6 -0.000017171 0.000067017 0.000131352 14 6 -0.000050170 -0.000040433 -0.000023229 15 6 -0.000021478 -0.000044434 -0.000047347 16 6 0.000053413 -0.000085538 -0.000044543 17 6 0.000106315 0.000008808 0.000112882 18 6 -0.000091092 -0.000019369 0.000168877 19 8 -0.000112167 -0.000085318 0.000232203 20 6 -0.000094281 -0.000532847 -0.002624279 21 7 -0.000753671 -0.000755594 0.000053884 22 6 -0.000038906 0.000053223 -0.000008497 23 1 -0.000024998 0.000008451 0.000049317 24 1 -0.000002184 0.000003605 0.000004520 25 1 0.000005770 0.000002399 -0.000002820 26 1 0.000004592 -0.000001400 -0.000001722 27 1 0.000003865 -0.000001246 -0.000002474 28 1 0.000024975 0.000000572 -0.000012717 29 1 -0.000006020 0.000003121 0.000014637 30 1 -0.000005963 -0.000011893 -0.000011286 31 1 -0.000002614 -0.000006447 -0.000011711 32 1 0.000005751 -0.000017307 -0.000016373 33 1 0.000011388 -0.000001659 0.000008942 34 1 0.000000661 0.000002835 0.000011719 35 1 -0.000013484 -0.000008978 0.000003902 36 1 -0.000006707 -0.000003621 0.000008675 37 1 -0.000010544 -0.000003014 -0.000012500 38 1 0.000005626 0.000017628 -0.000005506 39 1 -0.000004023 0.000005466 0.000010061 ------------------------------------------------------------------- Cartesian Forces: Max 0.002624279 RMS 0.000354810 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000331 Magnitude of corrector gradient = 0.0038421089 Magnitude of analytic gradient = 0.0038378523 Magnitude of difference = 0.0000076677 Angle between gradients (degrees)= 0.0952 Pt 1 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.880787 -1.395980 -0.625840 2 16 0 1.115674 -0.003690 -1.489058 3 7 0 -0.474126 -0.067083 -1.125298 4 6 0 -0.934647 -0.675478 -0.024820 5 6 0 -2.416767 -0.764103 0.111603 6 13 0 1.300037 2.562587 0.417865 7 8 0 1.767157 1.206522 -0.751707 8 6 0 1.703005 -2.654657 -1.190155 9 6 0 2.239247 -3.763706 -0.550385 10 6 0 2.943433 -3.605954 0.638609 11 6 0 3.116981 -2.341382 1.188346 12 6 0 2.585446 -1.223848 0.555982 13 6 0 -2.962757 -1.673245 1.013209 14 6 0 -4.339245 -1.774352 1.153578 15 6 0 -5.173570 -0.963171 0.392645 16 6 0 -4.629025 -0.056289 -0.509746 17 6 0 -3.252135 0.043442 -0.654660 18 6 0 2.932919 3.243388 1.214580 19 8 0 0.135958 3.614371 -0.276438 20 6 0 -0.409803 0.482617 1.441509 21 7 0 0.260063 1.413179 1.632309 22 6 0 -1.165209 3.398236 -0.731263 23 1 0 -0.398468 -1.535705 0.384203 24 1 0 1.152316 -2.768029 -2.118346 25 1 0 2.110376 -4.748888 -0.982494 26 1 0 3.364062 -4.472858 1.134685 27 1 0 3.668446 -2.220601 2.113162 28 1 0 2.721308 -0.231172 0.966015 29 1 0 -2.306862 -2.294650 1.615141 30 1 0 -4.760749 -2.483199 1.856755 31 1 0 -6.249229 -1.039464 0.503726 32 1 0 -5.279270 0.574468 -1.104745 33 1 0 -2.809114 0.737947 -1.357699 34 1 0 2.716229 3.965278 2.008344 35 1 0 3.558098 3.753436 0.475178 36 1 0 3.539761 2.445513 1.655872 37 1 0 -1.764896 2.813311 -0.016903 38 1 0 -1.178721 2.857141 -1.688020 39 1 0 -1.669167 4.359673 -0.879890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.808042 0.000000 3 N 2.749734 1.632116 0.000000 4 C 2.967661 2.607510 1.339133 0.000000 5 C 4.405912 3.952023 2.406162 1.491022 0.000000 6 Al 4.134833 3.202518 3.527629 3.959147 4.997529 7 O 2.608021 1.559721 2.604801 3.371948 4.704667 8 C 1.390800 2.731653 3.382254 3.497479 4.716067 9 C 2.395895 4.035003 4.621465 4.459481 5.578021 10 C 2.758991 4.565520 5.226345 4.905846 6.089794 11 C 2.390237 4.079035 4.839569 4.545623 5.854020 12 C 1.386679 2.798429 3.677742 3.609583 5.042913 13 C 5.120867 5.067776 3.653252 2.487222 1.391954 14 C 6.480609 6.314658 4.800749 3.766621 2.408783 15 C 7.140629 6.634455 5.019153 4.269135 2.778232 16 C 6.647248 5.827812 4.200263 3.777166 2.404405 17 C 5.331008 4.447043 2.819760 2.506850 1.391807 18 C 5.100771 4.599516 5.295488 5.643730 6.774635 19 O 5.316966 3.939626 3.826992 4.428579 5.083111 20 C 3.612459 3.339430 2.625795 1.940815 2.711248 21 N 3.951880 3.533061 3.214747 2.921626 3.770746 22 C 5.680996 4.165307 3.555460 4.140938 4.427401 23 H 2.496941 2.854611 2.107408 1.093059 2.177892 24 H 2.154242 2.835298 3.305536 3.621745 4.661196 25 H 3.379630 4.874725 5.349705 5.175130 6.129485 26 H 3.842750 5.649136 6.264987 5.851789 6.944029 27 H 3.373108 4.940377 5.682091 5.305359 6.569433 28 H 2.144122 2.942311 3.822474 3.813812 5.235824 29 H 4.833840 5.157354 3.978817 2.682194 2.148320 30 H 7.173237 7.202415 5.753729 4.631116 3.390442 31 H 8.215850 7.699728 6.078739 5.353189 3.862299 32 H 7.441669 6.432517 4.847827 4.648049 3.386030 33 H 5.204270 3.996403 2.480777 2.699623 2.137507 34 H 6.031582 5.526871 6.021462 6.244939 7.232726 35 H 5.526491 4.892817 5.780719 6.328510 7.499290 36 H 4.766075 4.665337 5.491750 5.708382 6.940218 37 H 5.601780 4.289571 3.345339 3.586227 3.638590 38 H 5.345826 3.672627 3.060098 3.912188 4.229044 39 H 6.767146 5.212040 4.591788 5.159789 5.272101 6 7 8 9 10 6 Al 0.000000 7 O 1.850679 0.000000 8 C 5.474281 3.886523 0.000000 9 C 6.468509 4.996656 1.388111 0.000000 10 C 6.387517 5.145535 2.405827 1.390852 0.000000 11 C 5.286193 4.263033 2.784733 2.411765 1.389774 12 C 4.001056 2.878602 2.423822 2.791914 2.410272 13 C 6.038884 5.812063 5.252363 5.820284 6.225654 14 C 7.152050 7.057185 6.540398 7.080790 7.527108 15 C 7.371512 7.361440 7.256284 7.980110 8.539937 16 C 6.547729 6.524139 6.878159 7.805111 8.441621 17 C 5.312125 5.153199 5.667442 6.682853 7.305866 18 C 1.940244 3.061716 6.487093 7.259177 6.873524 19 O 1.715629 2.946935 6.526196 7.676907 7.800789 20 C 2.880568 3.173860 4.607831 5.386685 5.348388 21 N 1.969152 2.827998 5.157100 5.956632 5.777509 22 C 2.845389 3.660983 6.713773 7.931989 8.235057 23 H 4.436446 3.674239 2.854268 3.577008 3.939410 24 H 5.905053 4.247680 1.085195 2.152044 3.392789 25 H 7.488346 5.969754 2.143566 1.083470 2.151338 26 H 7.366920 6.193863 3.386716 2.146524 1.083763 27 H 5.600204 4.854642 3.868239 3.393857 2.149222 28 H 3.182070 2.434736 3.399896 3.874359 3.397895 29 H 6.167328 5.870077 4.906967 5.245450 5.498975 30 H 8.016451 7.939249 7.147949 7.512255 7.880284 31 H 8.365020 8.419205 8.289518 8.977020 9.545161 32 H 7.039761 7.083520 7.693290 8.697998 9.387654 33 H 4.833948 4.639940 5.647747 6.811944 7.479740 34 H 2.550052 4.016137 7.421628 8.155477 7.697490 35 H 2.553477 3.346564 6.875927 7.700557 7.386823 36 H 2.561783 3.236303 6.122522 6.716644 6.165280 37 H 3.105753 3.949317 6.580390 7.718479 7.987804 38 H 3.265846 3.504200 6.239562 7.537396 8.011052 39 H 3.705382 4.665524 7.789008 9.020730 9.329155 11 12 13 14 15 11 C 0.000000 12 C 1.389710 0.000000 13 C 6.118847 5.585121 0.000000 14 C 7.477836 6.972197 1.387316 0.000000 15 C 8.441909 7.765111 2.403538 1.390370 0.000000 16 C 8.252622 7.385633 2.776758 2.408809 1.390422 17 C 7.046253 6.095000 2.410921 2.784943 2.408740 18 C 5.587864 4.528872 7.679376 8.835485 9.169835 19 O 6.819317 5.486463 6.262915 7.149176 7.042205 20 C 4.525181 3.559171 3.368792 4.540631 5.087621 21 N 4.738756 3.676928 4.505094 5.616331 6.058727 22 C 7.413856 6.089998 5.656348 6.354746 6.029261 23 H 3.695151 3.005080 2.643888 4.022265 4.809310 24 H 3.869902 3.404465 5.285737 6.469167 7.041266 25 H 3.394390 3.875371 6.259320 7.416757 8.323372 26 H 2.146420 3.390753 6.919626 8.162305 9.260652 27 H 1.083507 2.142712 6.744061 8.077318 9.095194 28 H 2.158466 1.082586 5.864332 7.229660 7.949444 29 H 5.440810 5.118898 1.085663 2.148099 3.389003 30 H 7.907307 7.566013 2.144847 1.083784 2.150471 31 H 9.481012 8.836754 3.385580 2.147186 1.084068 32 H 9.179187 8.236851 3.860592 3.391257 2.148880 33 H 7.147252 6.050793 3.385064 3.867746 3.398258 34 H 6.372359 5.390129 8.064374 9.135299 9.441876 35 H 6.152235 5.072075 8.500582 9.663576 9.924475 36 H 4.828217 3.947744 7.723983 8.951999 9.441239 37 H 7.201125 5.962577 4.756593 5.389243 5.103782 38 H 7.331519 5.988236 5.568108 6.286042 5.906164 39 H 8.490521 7.165136 6.453937 6.992179 6.498681 16 17 18 19 20 16 C 0.000000 17 C 1.388083 0.000000 18 C 8.428770 7.210312 0.000000 19 O 6.019406 4.936979 3.191199 0.000000 20 C 4.679706 3.558883 4.341329 3.613458 0.000000 21 N 5.536328 4.409302 3.266239 2.916155 1.162356 22 C 4.897023 3.951679 4.539266 1.395212 3.713813 23 H 4.570059 3.422916 5.884504 5.219707 2.278519 24 H 6.585214 5.426410 7.100427 6.720167 5.067493 25 H 8.225783 7.199334 8.329476 8.622119 6.292514 26 H 9.278991 8.208092 7.728694 8.821292 6.236419 27 H 8.967270 7.789812 5.586020 7.227417 4.938687 28 H 7.499057 6.195483 3.489861 4.797491 3.246451 29 H 3.862363 3.392965 7.634502 6.667981 3.367817 30 H 3.392281 3.868726 9.612425 8.106085 5.281971 31 H 2.149144 3.390741 10.156770 7.939613 6.106969 32 H 1.083834 2.143325 8.941054 6.265125 5.495776 33 H 2.159146 1.082991 6.772355 4.256335 3.695598 34 H 8.744515 7.621926 1.094596 3.464269 4.714054 35 H 9.083670 7.837082 1.094401 3.506466 5.232236 36 H 8.813511 7.565603 1.095263 4.084840 4.415650 37 H 4.084205 3.207926 4.875549 2.079015 3.065187 38 H 4.667013 3.644693 5.047757 2.072279 4.002943 39 H 5.329023 4.602866 5.178039 2.044042 4.691104 21 22 23 24 25 21 N 0.000000 22 C 3.399753 0.000000 23 H 3.269151 5.116242 0.000000 24 H 5.687357 6.731846 3.191599 0.000000 25 H 6.944920 8.784543 4.299616 2.476255 0.000000 26 H 6.672920 9.270931 4.831844 4.287245 2.475958 27 H 5.005262 7.938910 4.471931 4.953407 4.289860 28 H 3.034067 5.581968 3.431226 4.290765 4.957790 29 H 4.509700 6.262422 2.394405 5.111646 5.681812 30 H 6.359300 7.363221 4.700601 7.130701 7.772197 31 H 7.046989 6.860440 5.872985 8.040279 9.265618 32 H 6.235312 5.003864 5.521959 7.318810 9.108235 33 H 4.337733 3.189354 3.743652 5.344472 7.378856 34 H 3.561933 4.784615 6.526867 8.050641 9.233031 35 H 4.206280 4.887872 6.605884 7.419142 8.747012 36 H 3.438413 5.361234 5.742550 6.864811 7.795095 37 H 2.963229 1.100942 4.576238 6.639092 8.552014 38 H 3.896115 1.099250 4.919350 6.104216 8.316706 39 H 4.326072 1.095640 6.161826 7.765223 9.862117 26 27 28 29 30 26 H 0.000000 27 H 2.474415 0.000000 28 H 4.293423 2.484118 0.000000 29 H 6.093833 5.996484 5.473737 0.000000 30 H 8.395991 8.437182 7.864236 2.472951 0.000000 31 H 10.227496 10.116603 9.018735 4.284039 2.476012 32 H 10.256595 9.911053 8.303394 4.946193 4.288202 33 H 8.454145 7.922037 6.076545 4.276293 4.951503 34 H 8.507944 6.259617 4.323964 8.035717 9.874768 35 H 8.254969 6.195505 4.101005 8.501566 10.488450 36 H 6.940198 4.690233 2.882777 7.526872 9.655621 37 H 8.984465 7.707052 5.510084 5.389671 6.367004 38 H 9.073777 7.982949 5.638422 6.222904 7.342724 39 H 10.363663 8.986016 6.615096 7.135254 7.991996 31 32 33 34 35 31 H 0.000000 32 H 2.476444 0.000000 33 H 4.296334 2.488450 0.000000 34 H 10.377416 9.225883 7.230167 0.000000 35 H 10.915877 9.523711 7.279697 1.761878 0.000000 36 H 10.454512 9.428527 7.232260 1.764122 1.762112 37 H 5.934995 4.306581 2.682398 5.050657 5.427729 38 H 6.759981 4.729198 2.694119 5.482856 5.283959 39 H 7.214017 5.235569 3.826837 5.265846 5.433970 36 37 38 39 36 H 0.000000 37 H 5.574301 0.000000 38 H 5.797854 1.771485 0.000000 39 H 6.101395 1.773457 1.775166 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2851288 0.2187144 0.1460726 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2060.4172067778 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2060.3861008801 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.44419981 A.U. after 7 cycles Convg = 0.7456D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13700498D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063136 0.000061641 -0.000037670 2 16 -0.000604497 0.000195003 0.000051025 3 7 0.000298304 -0.000258629 -0.000108178 4 6 0.000496606 0.001199297 0.001802803 5 6 0.000057360 0.000227150 0.000384028 6 13 0.000277339 -0.000089622 -0.000453053 7 8 0.000289265 0.000084168 0.000365999 8 6 0.000011659 0.000040712 0.000017852 9 6 0.000016984 0.000021150 -0.000005249 10 6 0.000013155 -0.000014650 -0.000001459 11 6 0.000013189 -0.000018279 0.000001358 12 6 0.000083691 -0.000007798 -0.000039160 13 6 -0.000027771 0.000077916 0.000132912 14 6 -0.000044039 -0.000036182 -0.000023386 15 6 -0.000013763 -0.000046190 -0.000046883 16 6 0.000053784 -0.000092369 -0.000045241 17 6 0.000102530 0.000009105 0.000112808 18 6 -0.000089528 -0.000026060 0.000172134 19 8 -0.000096917 -0.000085828 0.000236781 20 6 -0.000107084 -0.000515189 -0.002585195 21 7 -0.000736162 -0.000737923 0.000066160 22 6 -0.000043785 0.000046685 -0.000009734 23 1 -0.000024479 -0.000016441 0.000023888 24 1 -0.000002009 0.000005611 0.000003240 25 1 0.000002072 0.000002632 -0.000002879 26 1 0.000002334 -0.000001465 -0.000001615 27 1 0.000003407 -0.000002268 -0.000000826 28 1 0.000024573 0.000000249 -0.000010844 29 1 -0.000008301 -0.000000711 0.000011820 30 1 -0.000004773 -0.000011656 -0.000011052 31 1 -0.000001615 -0.000007199 -0.000011269 32 1 0.000007648 -0.000014204 -0.000014367 33 1 0.000013119 -0.000001367 0.000010209 34 1 0.000000220 0.000003515 0.000010346 35 1 -0.000014951 -0.000008912 0.000003011 36 1 -0.000003596 -0.000001315 0.000009308 37 1 -0.000011842 -0.000003506 -0.000013825 38 1 0.000004309 0.000015438 -0.000005795 39 1 0.000000428 0.000007492 0.000012001 ------------------------------------------------------------------- Cartesian Forces: Max 0.002585195 RMS 0.000351899 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000026 Magnitude of corrector gradient = 0.0038078184 Magnitude of analytic gradient = 0.0038063727 Magnitude of difference = 0.0000140482 Angle between gradients (degrees)= 0.2103 Pt 1 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16874 NET REACTION COORDINATE UP TO THIS POINT = 0.16874 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.881186 -1.395482 -0.626103 2 16 0 1.114085 -0.003177 -1.488932 3 7 0 -0.472369 -0.068686 -1.125746 4 6 0 -0.931234 -0.667007 -0.012426 5 6 0 -2.416201 -0.762453 0.114341 6 13 0 1.300936 2.562272 0.416472 7 8 0 1.768672 1.206957 -0.749760 8 6 0 1.703157 -2.654365 -1.190006 9 6 0 2.239291 -3.763528 -0.550409 10 6 0 2.943558 -3.606096 0.638591 11 6 0 3.117007 -2.341525 1.188324 12 6 0 2.586064 -1.223915 0.555699 13 6 0 -2.962896 -1.672787 1.014125 14 6 0 -4.339617 -1.774625 1.153437 15 6 0 -5.173710 -0.963483 0.392310 16 6 0 -4.628664 -0.056889 -0.510064 17 6 0 -3.251378 0.043492 -0.653881 18 6 0 2.932287 3.243236 1.215764 19 8 0 0.135379 3.613932 -0.275221 20 6 0 -0.410424 0.478971 1.423224 21 7 0 0.255531 1.408627 1.632700 22 6 0 -1.165465 3.398607 -0.731324 23 1 0 -0.400432 -1.535303 0.388114 24 1 0 1.152144 -2.767708 -2.117985 25 1 0 2.110857 -4.748695 -0.982693 26 1 0 3.364408 -4.472941 1.134550 27 1 0 3.668779 -2.220684 2.112965 28 1 0 2.723331 -0.231144 0.965009 29 1 0 -2.307389 -2.294446 1.616306 30 1 0 -4.761242 -2.484176 1.855837 31 1 0 -6.249420 -1.040021 0.502740 32 1 0 -5.278778 0.573059 -1.106069 33 1 0 -2.808145 0.737821 -1.356927 34 1 0 2.716233 3.965509 2.009276 35 1 0 3.556925 3.752705 0.475484 36 1 0 3.539228 2.445257 1.656635 37 1 0 -1.765783 2.813084 -0.017940 38 1 0 -1.178269 2.858555 -1.688457 39 1 0 -1.669517 4.360104 -0.879052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.808710 0.000000 3 N 2.747590 1.628813 0.000000 4 C 2.969340 2.608462 1.344629 0.000000 5 C 4.406418 3.950938 2.407823 1.493421 0.000000 6 Al 4.133700 3.201094 3.527745 3.949023 4.996217 7 O 2.607804 1.561820 2.605934 3.368218 4.705147 8 C 1.390851 2.732245 3.379761 3.503756 4.716966 9 C 2.396166 4.035735 4.619088 4.464314 5.578706 10 C 2.759510 4.566657 5.224434 4.906738 6.090006 11 C 2.390480 4.080106 4.837803 4.542473 5.853486 12 C 1.386703 2.799543 3.676388 3.606148 5.042857 13 C 5.121755 5.067018 3.654437 2.488584 1.391832 14 C 6.481427 6.313716 4.802136 3.768703 2.409095 15 C 7.141102 6.633071 5.020733 4.272038 2.778764 16 C 6.647063 5.825825 4.201666 3.780328 2.404723 17 C 5.330537 4.444857 2.821016 2.509849 1.391844 18 C 5.100490 4.600047 5.295581 5.632517 6.772370 19 O 5.316502 3.938837 3.828110 4.419634 5.080853 20 C 3.600666 3.322236 2.607875 1.909345 2.697675 21 N 3.950693 3.531982 3.212681 2.902260 3.762600 22 C 5.681236 4.164427 3.557818 4.135323 4.426500 23 H 2.500793 2.857355 2.109008 1.093673 2.176138 24 H 2.154116 2.835452 3.302772 3.631362 4.662340 25 H 3.379932 4.875425 5.347523 5.182269 6.130895 26 H 3.843253 5.650257 6.263167 5.852625 6.944350 27 H 3.373269 4.941403 5.680621 5.300125 6.568708 28 H 2.143952 2.943377 3.822322 3.808045 5.236480 29 H 4.835358 5.157412 3.979969 2.682373 2.148195 30 H 7.174059 7.201549 5.754899 4.632652 3.390628 31 H 8.216288 7.698248 6.080278 5.356084 3.862831 32 H 7.441142 6.430189 4.849102 4.651339 3.386345 33 H 5.203355 3.993794 2.481884 2.702595 2.137538 34 H 6.031812 5.527640 6.022481 6.233097 7.230925 35 H 5.524982 4.892141 5.779461 6.317870 7.496353 36 H 4.765635 4.665913 5.491308 5.697104 6.937955 37 H 5.601988 4.288214 3.347349 3.578762 3.636619 38 H 5.346559 3.672085 3.063279 3.911483 4.230160 39 H 6.767440 5.211393 4.594366 5.154411 5.271144 6 7 8 9 10 6 Al 0.000000 7 O 1.848176 0.000000 8 C 5.473195 3.886890 0.000000 9 C 6.467698 4.996693 1.388080 0.000000 10 C 6.387199 5.145226 2.405858 1.390863 0.000000 11 C 5.285934 4.262147 2.784473 2.411570 1.389759 12 C 4.000769 2.877758 2.423469 2.791660 2.410282 13 C 6.039302 5.813084 5.252975 5.820800 6.226147 14 C 7.153155 7.058553 6.540702 7.081021 7.527549 15 C 7.372419 7.362866 7.256315 7.980072 8.540146 16 C 6.548177 6.525386 6.877585 7.804461 8.441258 17 C 5.311635 5.154002 5.666858 6.682182 7.305286 18 C 1.940074 3.060020 6.486925 7.259088 6.873616 19 O 1.715502 2.947263 6.525819 7.676529 7.800623 20 C 2.877924 3.162322 4.594997 5.377269 5.343465 21 N 1.975596 2.829555 5.154726 5.954197 5.775915 22 C 2.846053 3.662352 6.714004 7.932293 8.235690 23 H 4.436843 3.676922 2.857945 3.579658 3.941217 24 H 5.903753 4.248542 1.085176 2.151938 3.392752 25 H 7.487581 5.970019 2.143691 1.083475 2.151159 26 H 7.366667 6.193403 3.386817 2.146682 1.083748 27 H 5.600129 4.853280 3.867993 3.393725 2.149207 28 H 3.182338 2.433093 3.399536 3.874084 3.397845 29 H 6.168251 5.871316 4.908096 5.246442 5.499891 30 H 8.018005 7.940615 7.148047 7.512271 7.880630 31 H 8.366112 8.420657 8.289450 8.976906 9.545368 32 H 7.040435 7.084866 7.692251 8.696902 9.387012 33 H 4.833022 4.640688 5.646825 6.810963 7.478890 34 H 2.551307 4.014942 7.421891 8.155825 7.698029 35 H 2.551490 3.343637 6.874654 7.699505 7.386120 36 H 2.561572 3.234037 6.122146 6.716390 6.165234 37 H 3.107472 3.950642 6.580295 7.718547 7.988416 38 H 3.265726 3.506193 6.240462 7.538359 8.012261 39 H 3.705964 4.666926 7.789378 9.021097 9.329740 11 12 13 14 15 11 C 0.000000 12 C 1.389664 0.000000 13 C 6.119050 5.585928 0.000000 14 C 7.478223 6.973208 1.387494 0.000000 15 C 8.442074 7.765862 2.403636 1.390316 0.000000 16 C 8.252242 7.385805 2.776520 2.408610 1.390419 17 C 7.045449 6.094681 2.410618 2.784998 2.409123 18 C 5.587882 4.528906 7.678614 8.835349 9.169609 19 O 6.819056 5.486442 6.261878 7.148650 7.041644 20 C 4.522516 3.554063 3.363411 4.537624 5.082553 21 N 4.738054 3.677172 4.498447 5.610542 6.053275 22 C 7.414426 6.090821 5.656535 6.355304 6.029628 23 H 3.696310 3.007359 2.641403 4.019971 4.807408 24 H 3.869624 3.404117 5.286068 6.468991 7.040826 25 H 3.394130 3.875119 6.260308 7.417328 8.323663 26 H 2.146400 3.390731 6.920270 8.162920 9.261029 27 H 1.083521 2.142638 6.744387 8.077999 9.095648 28 H 2.158370 1.082576 5.866338 7.232086 7.951576 29 H 5.441457 5.120235 1.085712 2.148118 3.389015 30 H 7.907764 7.567134 2.144966 1.083788 2.150476 31 H 9.481239 8.837557 3.385728 2.147184 1.084069 32 H 9.178684 8.236888 3.860357 3.391020 2.148754 33 H 7.146194 6.050127 3.384799 3.867780 3.398553 34 H 6.372853 5.390728 8.064317 9.136007 9.442497 35 H 6.151529 5.071070 8.499068 9.662627 9.923373 36 H 4.828133 3.947582 7.723259 8.951917 9.441044 37 H 7.201854 5.963639 4.756183 5.389232 5.103403 38 H 7.332537 5.989408 5.569731 6.287833 5.907716 39 H 8.490977 7.165874 6.453892 6.992521 6.498947 16 17 18 19 20 16 C 0.000000 17 C 1.388409 0.000000 18 C 8.428362 7.209136 0.000000 19 O 6.018819 4.935742 3.191104 0.000000 20 C 4.671006 3.546128 4.342571 3.607020 0.000000 21 N 5.531233 4.403460 3.271795 2.918556 1.162600 22 C 4.897260 3.951433 4.539478 1.395202 3.706270 23 H 4.568411 3.421438 5.884425 5.219361 2.264697 24 H 6.584201 5.425629 7.100299 6.719741 5.052000 25 H 8.225422 7.199078 8.329401 8.621865 6.282817 26 H 9.278765 8.207635 7.728694 8.821088 6.233308 27 H 8.967155 7.789127 5.585859 7.227108 4.940019 28 H 7.500536 6.196239 3.489678 4.797944 3.245712 29 H 3.862179 3.392759 7.634170 6.667377 3.365649 30 H 3.392165 3.868783 9.612665 8.105876 5.281762 31 H 2.149225 3.391170 10.156694 7.939154 6.103155 32 H 1.083838 2.143657 8.941047 6.265007 5.486988 33 H 2.159405 1.082969 6.771145 4.255166 3.680395 34 H 8.744957 7.621483 1.094540 3.464583 4.719681 35 H 9.082300 7.834967 1.094416 3.505680 5.230239 36 H 8.813046 7.564343 1.095224 4.084612 4.418203 37 H 4.083505 3.206564 4.876363 2.078935 3.059744 38 H 4.668367 3.645916 5.047687 2.072077 3.991812 39 H 5.329403 4.602839 5.178054 2.044269 4.684974 21 22 23 24 25 21 N 0.000000 22 C 3.401155 0.000000 23 H 3.262822 5.116823 0.000000 24 H 5.684481 6.731833 3.195285 0.000000 25 H 6.942271 8.784987 4.302507 2.476353 0.000000 26 H 6.671290 9.271596 4.833312 4.287297 2.475914 27 H 5.005279 7.939542 4.472509 4.953143 4.289646 28 H 3.037219 5.583490 3.433881 4.290412 4.957513 29 H 4.503507 6.263082 2.391911 5.112462 5.683224 30 H 6.353875 7.364112 4.698003 7.130202 7.772454 31 H 7.041810 6.860826 5.871040 8.039668 9.265798 32 H 6.231180 5.004348 5.520510 7.317203 9.107304 33 H 4.332893 3.188975 3.742905 5.343391 7.378244 34 H 3.568544 4.785378 6.526921 8.050892 9.233401 35 H 4.211062 4.886996 6.605402 7.417873 8.745924 36 H 3.443521 5.361470 5.742380 6.864469 7.794821 37 H 2.963583 1.100970 4.575755 6.638503 8.552168 38 H 3.897199 1.099056 4.921704 6.104929 8.317854 39 H 4.327346 1.095614 6.162152 7.765464 9.862666 26 27 28 29 30 26 H 0.000000 27 H 2.474389 0.000000 28 H 4.293317 2.483938 0.000000 29 H 6.094851 5.997224 5.476271 0.000000 30 H 8.396524 8.438057 7.866929 2.472806 0.000000 31 H 10.227894 10.117187 9.020989 4.284066 2.476112 32 H 10.256079 9.910901 8.304809 4.946015 4.288055 33 H 8.453396 7.921076 6.076800 4.276156 4.951535 34 H 8.508391 6.259959 4.324631 8.036058 9.875962 35 H 8.254252 6.194775 4.099459 8.500569 10.487896 36 H 6.940072 4.689992 2.882214 7.526576 9.655920 37 H 8.985168 7.708051 5.512318 5.389894 6.367478 38 H 9.075027 7.983944 5.640000 6.224933 7.344691 39 H 10.364250 8.986454 6.616436 7.135596 7.992656 31 32 33 34 35 31 H 0.000000 32 H 2.476376 0.000000 33 H 4.296680 2.488795 0.000000 34 H 10.378243 9.226824 7.229664 0.000000 35 H 10.914915 9.522662 7.277456 1.761977 0.000000 36 H 10.454486 9.428408 7.230909 1.764325 1.762058 37 H 5.934688 4.306143 2.680694 5.052342 5.427483 38 H 6.761421 4.730416 2.695166 5.483222 5.282443 39 H 7.214306 5.236412 3.826980 5.266208 5.433175 36 37 38 39 36 H 0.000000 37 H 5.575181 0.000000 38 H 5.797865 1.771402 0.000000 39 H 6.101424 1.773148 1.775137 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2853092 0.2187866 0.1460971 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2060.9031061012 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2060.8719985160 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.44449268 A.U. after 11 cycles Convg = 0.8823D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13534570D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152221 0.000070935 -0.000065487 2 16 -0.001374257 0.000444626 0.000154652 3 7 0.000802787 -0.000337951 -0.000627045 4 6 0.001056553 0.002460094 0.004401903 5 6 -0.000017798 0.000364595 0.000769363 6 13 0.000619265 -0.000070141 -0.001127299 7 8 0.000575519 0.000173493 0.000766489 8 6 -0.000078362 0.000108322 0.000008317 9 6 0.000107394 -0.000005364 0.000044676 10 6 -0.000017923 0.000020195 0.000004350 11 6 0.000093924 -0.000055584 0.000040335 12 6 0.000069773 0.000006133 -0.000110796 13 6 -0.000101775 0.000205835 0.000245659 14 6 -0.000017089 -0.000043990 -0.000081823 15 6 0.000008734 -0.000064546 -0.000087045 16 6 0.000208831 -0.000220770 -0.000066929 17 6 0.000187565 0.000005520 0.000264904 18 6 -0.000203071 -0.000063512 0.000371436 19 8 -0.000104592 -0.000171887 0.000545766 20 6 0.000209998 -0.000342707 -0.005320122 21 7 -0.002006358 -0.002344387 0.000098317 22 6 -0.000146742 0.000023322 -0.000012997 23 1 -0.000084735 -0.000110964 -0.000151285 24 1 -0.000011663 0.000022075 0.000002097 25 1 -0.000035783 0.000006857 -0.000018234 26 1 -0.000006629 -0.000020053 -0.000000332 27 1 0.000005426 -0.000015931 0.000012275 28 1 0.000047964 0.000007586 0.000000362 29 1 -0.000028539 -0.000038180 0.000022382 30 1 -0.000010725 -0.000020255 -0.000011566 31 1 0.000000578 -0.000006219 -0.000016891 32 1 0.000032047 0.000004511 -0.000026895 33 1 0.000048838 0.000007177 0.000014948 34 1 0.000007365 0.000010346 0.000011431 35 1 -0.000032730 -0.000020620 -0.000003552 36 1 0.000009484 0.000008269 0.000009597 37 1 -0.000025880 -0.000001501 -0.000040383 38 1 0.000007244 -0.000032535 -0.000040257 39 1 0.000053142 0.000037205 0.000019682 ------------------------------------------------------------------- Cartesian Forces: Max 0.005320122 RMS 0.000785445 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.881194 -1.395537 -0.626096 2 16 0 1.114059 -0.003170 -1.488926 3 7 0 -0.472315 -0.068551 -1.125951 4 6 0 -0.931198 -0.667033 -0.012145 5 6 0 -2.416298 -0.762571 0.114277 6 13 0 1.300951 2.562329 0.416393 7 8 0 1.768646 1.206973 -0.749768 8 6 0 1.703062 -2.654378 -1.190021 9 6 0 2.239322 -3.763553 -0.550404 10 6 0 2.943515 -3.606065 0.638612 11 6 0 3.117069 -2.341516 1.188359 12 6 0 2.585980 -1.223915 0.555728 13 6 0 -2.962940 -1.672781 1.014101 14 6 0 -4.339578 -1.774593 1.153420 15 6 0 -5.173665 -0.963446 0.392329 16 6 0 -4.628601 -0.056886 -0.510045 17 6 0 -3.251378 0.043492 -0.653872 18 6 0 2.932291 3.243225 1.215757 19 8 0 0.135443 3.613930 -0.275199 20 6 0 -0.410386 0.479142 1.423394 21 7 0 0.255522 1.408458 1.632754 22 6 0 -1.165471 3.398517 -0.731352 23 1 0 -0.400637 -1.536352 0.386531 24 1 0 1.152050 -2.767620 -2.118018 25 1 0 2.110508 -4.748690 -0.982668 26 1 0 3.364207 -4.473000 1.134588 27 1 0 3.668729 -2.220779 2.113091 28 1 0 2.723195 -0.231161 0.965152 29 1 0 -2.307542 -2.294724 1.616140 30 1 0 -4.761204 -2.484081 1.855899 31 1 0 -6.249370 -1.039910 0.502836 32 1 0 -5.278597 0.573351 -1.105902 33 1 0 -2.808008 0.737844 -1.356848 34 1 0 2.716313 3.965591 2.009191 35 1 0 3.556811 3.752688 0.475349 36 1 0 3.539457 2.445390 1.656560 37 1 0 -1.765882 2.813208 -0.017911 38 1 0 -1.178270 2.858120 -1.688372 39 1 0 -1.669100 4.360196 -0.879246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.808773 0.000000 3 N 2.747682 1.628683 0.000000 4 C 2.969378 2.608577 1.345109 0.000000 5 C 4.406500 3.950996 2.408091 1.493531 0.000000 6 Al 4.133784 3.201087 3.527722 3.949039 4.996416 7 O 2.607877 1.561821 2.605836 3.368255 4.705256 8 C 1.390836 2.732247 3.379774 3.503749 4.716911 9 C 2.396139 4.035780 4.619228 4.464343 5.578754 10 C 2.759428 4.566637 5.224517 4.906607 6.089990 11 C 2.390504 4.080168 4.837983 4.542418 5.853620 12 C 1.386681 2.799532 3.676422 3.605986 5.042866 13 C 5.121791 5.067017 3.654667 2.488511 1.391755 14 C 6.481386 6.313643 4.802274 3.768592 2.408944 15 C 7.141074 6.633003 5.020828 4.272001 2.778622 16 C 6.647021 5.825739 4.201689 3.780340 2.404590 17 C 5.330560 4.444832 2.821099 2.509959 1.391815 18 C 5.100524 4.600040 5.295545 5.632443 6.772524 19 O 5.316534 3.938811 3.828030 4.419679 5.081027 20 C 3.600858 3.322374 2.608249 1.909381 2.698022 21 N 3.950646 3.531950 3.212749 2.902009 3.762680 22 C 5.681216 4.164331 3.557631 4.135316 4.426546 23 H 2.500399 2.856972 2.108833 1.093687 2.176177 24 H 2.154087 2.835381 3.302686 3.631403 4.662239 25 H 3.379846 4.875363 5.347449 5.182067 6.130613 26 H 3.843190 5.650254 6.263235 5.852426 6.944246 27 H 3.373344 4.941524 5.680821 5.300008 6.568804 28 H 2.144017 2.943433 3.822360 3.807844 5.236485 29 H 4.835459 5.157519 3.980323 2.682352 2.148235 30 H 7.174028 7.201492 5.755066 4.632515 3.390491 31 H 8.216266 7.698183 6.080366 5.356043 3.862685 32 H 7.441059 6.430019 4.848999 4.651316 3.386190 33 H 5.203262 3.993640 2.481743 2.702651 2.137496 34 H 6.031904 5.527667 6.022521 6.233084 7.231177 35 H 5.524952 4.892022 5.779263 6.317737 7.496397 36 H 4.765824 4.666057 5.491501 5.697237 6.938348 37 H 5.602195 4.288348 3.347477 3.578940 3.636855 38 H 5.346246 3.671720 3.062693 3.911200 4.229853 39 H 6.767359 5.211204 4.594231 5.154551 5.271445 6 7 8 9 10 6 Al 0.000000 7 O 1.848151 0.000000 8 C 5.473235 3.886921 0.000000 9 C 6.467768 4.996740 1.388147 0.000000 10 C 6.387212 5.145216 2.405895 1.390844 0.000000 11 C 5.286011 4.262201 2.784599 2.411623 1.389758 12 C 4.000795 2.877772 2.423512 2.791677 2.410257 13 C 6.039385 5.813099 5.252929 5.820871 6.226137 14 C 7.153158 7.058489 6.540584 7.081024 7.527466 15 C 7.372403 7.362798 7.256201 7.980083 8.540064 16 C 6.548141 6.525302 6.877448 7.804446 8.441150 17 C 5.311658 5.153981 5.666783 6.682221 7.305236 18 C 1.940071 3.060014 6.486949 7.259096 6.873572 19 O 1.715392 2.947204 6.525796 7.676542 7.800554 20 C 2.877914 3.162365 4.595166 5.377480 5.343543 21 N 1.975823 2.829586 5.154617 5.954103 5.775730 22 C 2.846009 3.662274 6.713897 7.932251 8.235577 23 H 4.437959 3.677335 2.856755 3.578779 3.940889 24 H 5.903708 4.248492 1.085180 2.152082 3.392837 25 H 7.487574 5.970011 2.143630 1.083486 2.151289 26 H 7.366728 6.193440 3.386827 2.146597 1.083767 27 H 5.600293 4.853428 3.868127 3.393753 2.149195 28 H 3.182374 2.433176 3.399622 3.874124 3.397815 29 H 6.168596 5.871517 4.908037 5.246460 5.499888 30 H 8.017989 7.940549 7.147962 7.512304 7.880566 31 H 8.366059 8.420574 8.289357 8.976939 9.545298 32 H 7.040161 7.084627 7.692131 8.696921 9.386904 33 H 4.832874 4.640516 5.646659 6.810908 7.478731 34 H 2.551353 4.014960 7.421970 8.155900 7.698057 35 H 2.551339 3.343518 6.874616 7.699469 7.386070 36 H 2.561757 3.234171 6.122337 6.716547 6.165344 37 H 3.107575 3.950759 6.580419 7.718743 7.988523 38 H 3.265587 3.505934 6.240037 7.538001 8.011844 39 H 3.705699 4.666656 7.789243 9.021042 9.329599 11 12 13 14 15 11 C 0.000000 12 C 1.389716 0.000000 13 C 6.119156 5.585883 0.000000 14 C 7.478249 6.973079 1.387411 0.000000 15 C 8.442098 7.765735 2.403553 1.390295 0.000000 16 C 8.252242 7.385662 2.776430 2.408561 1.390405 17 C 7.045508 6.094604 2.410586 2.784945 2.409077 18 C 5.587864 4.528898 7.678641 8.835297 9.169550 19 O 6.819049 5.486375 6.261915 7.148632 7.041633 20 C 4.522642 3.554076 3.363603 4.537704 5.082616 21 N 4.737957 3.677010 4.498361 5.610394 6.053153 22 C 7.414406 6.090717 5.656462 6.355186 6.029511 23 H 3.696684 3.007678 2.641562 4.019967 4.807292 24 H 3.869753 3.404129 5.286018 6.468878 7.040707 25 H 3.394262 3.875149 6.260046 7.416990 8.323333 26 H 2.146437 3.390763 6.920154 8.162724 9.260841 27 H 1.083529 2.142770 6.744413 8.077935 9.095595 28 H 2.158369 1.082597 5.866242 7.231901 7.951401 29 H 5.441652 5.120318 1.085731 2.147980 3.388906 30 H 7.907788 7.567005 2.144898 1.083798 2.150464 31 H 9.481260 8.837423 3.385637 2.147166 1.084066 32 H 9.178632 8.236671 3.860284 3.391038 2.148826 33 H 7.146123 6.049921 3.384748 3.867750 3.398579 34 H 6.372909 5.390781 8.064450 9.136064 9.442532 35 H 6.151510 5.071050 8.499006 9.662483 9.923206 36 H 4.828259 3.947752 7.723551 8.952128 9.441237 37 H 7.202046 5.963734 4.756269 5.389235 5.103372 38 H 7.332239 5.989037 5.569333 6.287423 5.907357 39 H 8.490898 7.165692 6.454114 6.992769 6.499234 16 17 18 19 20 16 C 0.000000 17 C 1.388346 0.000000 18 C 8.428299 7.209131 0.000000 19 O 6.018817 4.935785 3.191039 0.000000 20 C 4.671065 3.546274 4.342437 3.606943 0.000000 21 N 5.531137 4.403423 3.271904 2.918700 1.162279 22 C 4.897148 3.951355 4.539494 1.395298 3.706188 23 H 4.568188 3.421267 5.885608 5.220217 2.266583 24 H 6.584040 5.425518 7.100252 6.719647 5.052155 25 H 8.225083 7.198815 8.329413 8.621764 6.282856 26 H 9.278570 8.207512 7.728730 8.821046 6.233352 27 H 8.967104 7.789152 5.585955 7.227162 4.940085 28 H 7.500365 6.196144 3.489682 4.797880 3.245589 29 H 3.862110 3.392792 7.634464 6.667648 3.366109 30 H 3.392131 3.868741 9.612580 8.105829 5.281796 31 H 2.149222 3.391119 10.156594 7.939105 6.103169 32 H 1.083854 2.143525 8.940751 6.264744 5.486866 33 H 2.159451 1.082994 6.770987 4.255084 3.680389 34 H 8.744977 7.621555 1.094530 3.464533 4.719611 35 H 9.082115 7.834839 1.094431 3.505472 5.230061 36 H 8.813213 7.564566 1.095217 4.084665 4.418343 37 H 4.083479 3.206630 4.876441 2.079035 3.059835 38 H 4.668029 3.645559 5.047671 2.072233 3.991524 39 H 5.329687 4.603079 5.177786 2.044055 4.684985 21 22 23 24 25 21 N 0.000000 22 C 3.401258 0.000000 23 H 3.264279 5.117379 0.000000 24 H 5.684336 6.731642 3.193685 0.000000 25 H 6.942037 8.784771 4.301125 2.476348 0.000000 26 H 6.671105 9.271489 4.832964 4.287354 2.475993 27 H 5.005204 7.939574 4.473164 4.953280 4.289768 28 H 3.037014 5.583405 3.434626 4.290461 4.957566 29 H 4.503679 6.263229 2.392353 5.112371 5.682862 30 H 6.353675 7.363975 4.698061 7.130146 7.772152 31 H 7.041650 6.860676 5.870916 8.039581 9.265492 32 H 6.230900 5.003964 5.520208 7.317082 9.107041 33 H 4.332743 3.188786 3.742562 5.343194 7.377932 34 H 3.568772 4.785436 6.528383 8.050894 9.233467 35 H 4.211118 4.886871 6.606302 7.417738 8.745915 36 H 3.443839 5.361616 5.743830 6.864592 7.795011 37 H 2.963797 1.100944 4.576695 6.638556 8.552161 38 H 3.897071 1.099128 4.921515 6.104419 8.317309 39 H 4.327479 1.095600 6.162829 7.765256 9.862451 26 27 28 29 30 26 H 0.000000 27 H 2.474409 0.000000 28 H 4.293344 2.484025 0.000000 29 H 6.094712 5.997353 5.476348 0.000000 30 H 8.396332 8.437964 7.866721 2.472610 0.000000 31 H 10.227711 10.117117 9.020794 4.283925 2.476096 32 H 10.255902 9.910789 8.304528 4.945962 4.288106 33 H 8.453188 7.920988 6.076583 4.276166 4.951517 34 H 8.508497 6.260117 4.324672 8.036489 9.875982 35 H 8.254310 6.194920 4.099496 8.500778 10.487734 36 H 6.940265 4.690231 2.882404 7.527132 9.656107 37 H 8.985260 7.708255 5.512386 5.390222 6.367448 38 H 9.074608 7.983717 5.639705 6.224697 7.344276 39 H 10.364124 8.986419 6.616239 7.136002 7.992888 31 32 33 34 35 31 H 0.000000 32 H 2.476499 0.000000 33 H 4.296720 2.488743 0.000000 34 H 10.378228 9.226575 7.229571 0.000000 35 H 10.914711 9.522235 7.277166 1.761941 0.000000 36 H 10.454641 9.428351 7.230951 1.764349 1.761984 37 H 5.934590 4.305793 2.680656 5.052444 5.427428 38 H 6.761071 4.729918 2.694722 5.483269 5.282322 39 H 7.214580 5.236414 3.827094 5.265988 5.432692 36 37 38 39 36 H 0.000000 37 H 5.575461 0.000000 38 H 5.797919 1.771369 0.000000 39 H 6.101300 1.773256 1.775340 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2853071 0.2187878 0.1460980 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2060.9000547005 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2060.8689466194 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.44449424 A.U. after 9 cycles Convg = 0.2770D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13531694D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123250 0.000118318 -0.000076408 2 16 -0.001369734 0.000439748 0.000111736 3 7 0.000676019 -0.000450690 -0.000329900 4 6 0.001091370 0.002594863 0.004047878 5 6 0.000118024 0.000426128 0.000800951 6 13 0.000668083 -0.000125375 -0.001111105 7 8 0.000595671 0.000196515 0.000802347 8 6 -0.000022895 0.000079475 0.000039758 9 6 0.000024587 0.000040353 -0.000001514 10 6 0.000006910 -0.000024608 0.000010829 11 6 0.000045014 -0.000037577 0.000017465 12 6 0.000124672 -0.000024131 -0.000062178 13 6 -0.000070923 0.000131969 0.000261258 14 6 -0.000091623 -0.000061136 -0.000056076 15 6 -0.000010145 -0.000060128 -0.000086861 16 6 0.000161376 -0.000173799 -0.000081580 17 6 0.000242875 0.000012476 0.000246680 18 6 -0.000190691 -0.000050083 0.000354956 19 8 -0.000181933 -0.000182686 0.000522374 20 6 -0.000173167 -0.001064385 -0.005586581 21 7 -0.001629702 -0.001779746 0.000222484 22 6 -0.000074777 0.000043575 -0.000042623 23 1 -0.000076345 -0.000015474 0.000014368 24 1 -0.000010777 0.000012653 0.000008071 25 1 -0.000007701 0.000004798 -0.000002432 26 1 -0.000002824 -0.000005214 -0.000000912 27 1 0.000005246 -0.000007064 0.000001891 28 1 0.000042138 -0.000000467 -0.000017503 29 1 -0.000021776 -0.000010751 0.000019887 30 1 -0.000010893 -0.000018856 -0.000019671 31 1 -0.000001756 -0.000005727 -0.000018768 32 1 0.000023023 -0.000018387 -0.000023641 33 1 0.000032981 -0.000002043 0.000024631 34 1 0.000005777 0.000010749 0.000018745 35 1 -0.000037168 -0.000019574 -0.000000970 36 1 -0.000000749 0.000000831 0.000013887 37 1 -0.000029010 0.000004735 -0.000022223 38 1 0.000012800 0.000006537 -0.000003575 39 1 0.000014777 0.000014182 0.000004325 ------------------------------------------------------------------- Cartesian Forces: Max 0.005586581 RMS 0.000772828 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000001281 Magnitude of corrector gradient = 0.0083445726 Magnitude of analytic gradient = 0.0083594178 Magnitude of difference = 0.0001371130 Angle between gradients (degrees)= 0.9351 Pt 2 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.881184 -1.395561 -0.626090 2 16 0 1.114041 -0.003164 -1.488927 3 7 0 -0.472312 -0.068472 -1.126016 4 6 0 -0.931179 -0.667026 -0.012070 5 6 0 -2.416319 -0.762638 0.114236 6 13 0 1.300973 2.562360 0.416340 7 8 0 1.768628 1.206987 -0.749769 8 6 0 1.703009 -2.654392 -1.190022 9 6 0 2.239313 -3.763559 -0.550400 10 6 0 2.943488 -3.606053 0.638626 11 6 0 3.117088 -2.341510 1.188377 12 6 0 2.585927 -1.223924 0.555757 13 6 0 -2.962957 -1.672808 1.014076 14 6 0 -4.339572 -1.774575 1.153416 15 6 0 -5.173642 -0.963407 0.392346 16 6 0 -4.628565 -0.056862 -0.510029 17 6 0 -3.251360 0.043487 -0.653871 18 6 0 2.932302 3.243228 1.215738 19 8 0 0.135468 3.613931 -0.275193 20 6 0 -0.410388 0.479138 1.423456 21 7 0 0.255556 1.408391 1.632829 22 6 0 -1.165453 3.398458 -0.731373 23 1 0 -0.400707 -1.536609 0.386075 24 1 0 1.151987 -2.767603 -2.118017 25 1 0 2.110366 -4.748702 -0.982617 26 1 0 3.364107 -4.473015 1.134620 27 1 0 3.668700 -2.220806 2.113143 28 1 0 2.723074 -0.231174 0.965219 29 1 0 -2.307593 -2.294850 1.616048 30 1 0 -4.761200 -2.484022 1.855934 31 1 0 -6.249344 -1.039810 0.502904 32 1 0 -5.278524 0.573500 -1.105797 33 1 0 -2.807949 0.737859 -1.356802 34 1 0 2.716363 3.965634 2.009143 35 1 0 3.556746 3.752694 0.475260 36 1 0 3.539568 2.445451 1.656503 37 1 0 -1.765933 2.813354 -0.017827 38 1 0 -1.178239 2.857820 -1.688261 39 1 0 -1.668935 4.360173 -0.879490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.808801 0.000000 3 N 2.747732 1.628645 0.000000 4 C 2.969372 2.608591 1.345252 0.000000 5 C 4.406496 3.950997 2.408165 1.493565 0.000000 6 Al 4.133817 3.201078 3.527702 3.949047 4.996513 7 O 2.607915 1.561827 2.605795 3.368246 4.705286 8 C 1.390834 2.732258 3.379807 3.503733 4.716851 9 C 2.396122 4.035795 4.619298 4.464341 5.578726 10 C 2.759397 4.566636 5.224570 4.906560 6.089953 11 C 2.390517 4.080198 4.838069 4.542404 5.853649 12 C 1.386681 2.799541 3.676446 3.605911 5.042836 13 C 5.121788 5.067015 3.654750 2.488512 1.391737 14 C 6.481365 6.313617 4.802322 3.768576 2.408902 15 C 7.141045 6.632964 5.020840 4.271988 2.778575 16 C 6.646985 5.825689 4.201668 3.780334 2.404549 17 C 5.330538 4.444797 2.821093 2.509976 1.391805 18 C 5.100544 4.600037 5.295523 5.632414 6.772594 19 O 5.316546 3.938798 3.827975 4.419679 5.081105 20 C 3.600894 3.322420 2.608356 1.909358 2.698115 21 N 3.950637 3.531975 3.212810 2.901963 3.762767 22 C 5.681170 4.164254 3.557498 4.135267 4.426561 23 H 2.500279 2.856842 2.108785 1.093661 2.176148 24 H 2.154083 2.835369 3.302684 3.631394 4.662151 25 H 3.379821 4.875361 5.347461 5.181992 6.130471 26 H 3.843161 5.650253 6.263273 5.852344 6.944164 27 H 3.373373 4.941571 5.680904 5.299967 6.568816 28 H 2.144025 2.943435 3.822333 3.807706 5.236410 29 H 4.835469 5.157545 3.980444 2.682368 2.148240 30 H 7.174012 7.201472 5.755125 4.632491 3.390448 31 H 8.216244 7.698147 6.080376 5.356028 3.862637 32 H 7.441016 6.429947 4.848939 4.651295 3.386142 33 H 5.203209 3.993567 2.481659 2.702642 2.137480 34 H 6.031947 5.527683 6.022531 6.233089 7.231297 35 H 5.524944 4.891963 5.779161 6.317664 7.496404 36 H 4.765904 4.666114 5.491575 5.697299 6.938517 37 H 5.602358 4.288492 3.347606 3.579091 3.637055 38 H 5.345982 3.671446 3.062293 3.910907 4.229605 39 H 6.767277 5.211054 4.594081 5.154554 5.271553 6 7 8 9 10 6 Al 0.000000 7 O 1.848121 0.000000 8 C 5.473256 3.886949 0.000000 9 C 6.467792 4.996761 1.388161 0.000000 10 C 6.387221 5.145220 2.405909 1.390846 0.000000 11 C 5.286044 4.262228 2.784653 2.411651 1.389760 12 C 4.000811 2.877795 2.423535 2.791679 2.410240 13 C 6.039456 5.813111 5.252884 5.820863 6.226114 14 C 7.153183 7.058465 6.540532 7.081015 7.527435 15 C 7.372397 7.362754 7.256145 7.980070 8.540025 16 C 6.548122 6.525249 6.877382 7.804421 8.441099 17 C 5.311667 5.153951 5.666726 6.682201 7.305193 18 C 1.940065 3.060006 6.486968 7.259101 6.873561 19 O 1.715348 2.947170 6.525792 7.676540 7.800526 20 C 2.877995 3.162402 4.595184 5.377500 5.343522 21 N 1.975952 2.829616 5.154591 5.954062 5.775645 22 C 2.845972 3.662201 6.713823 7.932192 8.235500 23 H 4.438262 3.677427 2.856421 3.578547 3.940815 24 H 5.903700 4.248495 1.085181 2.152122 3.392868 25 H 7.487578 5.970028 2.143617 1.083487 2.151317 26 H 7.366747 6.193456 3.386827 2.146574 1.083768 27 H 5.600353 4.853484 3.868182 3.393773 2.149196 28 H 3.182370 2.433200 3.399644 3.874129 3.397802 29 H 6.168755 5.871587 4.907976 5.246424 5.499860 30 H 8.018001 7.940522 7.147927 7.512313 7.880546 31 H 8.366027 8.420520 8.289317 8.976946 9.545270 32 H 7.040045 7.084519 7.692085 8.696920 9.386860 33 H 4.832812 4.640434 5.646585 6.810867 7.478659 34 H 2.551378 4.014964 7.422013 8.155934 7.698074 35 H 2.551250 3.343455 6.874609 7.699459 7.386063 36 H 2.561831 3.234218 6.122421 6.716613 6.165395 37 H 3.107637 3.950858 6.580566 7.718901 7.988640 38 H 3.265445 3.505716 6.239737 7.537709 8.011535 39 H 3.705625 4.666504 7.789131 9.020961 9.329517 11 12 13 14 15 11 C 0.000000 12 C 1.389726 0.000000 13 C 6.119190 5.585845 0.000000 14 C 7.478263 6.973015 1.387386 0.000000 15 C 8.442099 7.765660 2.403523 1.390285 0.000000 16 C 8.252232 7.385582 2.776405 2.408548 1.390400 17 C 7.045511 6.094542 2.410579 2.784931 2.409061 18 C 5.587861 4.528907 7.678682 8.835292 9.169519 19 O 6.819044 5.486352 6.261953 7.148629 7.041610 20 C 4.522654 3.554043 3.363639 4.537690 5.082589 21 N 4.737896 3.676927 4.498385 5.610376 6.053133 22 C 7.414366 6.090646 5.656443 6.355134 6.029443 23 H 3.696814 3.007747 2.641602 4.019962 4.807235 24 H 3.869809 3.404144 5.285958 6.468817 7.040641 25 H 3.394301 3.875153 6.259913 7.416857 8.323205 26 H 2.146444 3.390758 6.920075 8.162634 9.260749 27 H 1.083530 2.142807 6.744415 8.077909 9.095560 28 H 2.158370 1.082599 5.866144 7.231768 7.951256 29 H 5.441714 5.120316 1.085730 2.147941 3.388867 30 H 7.907804 7.566939 2.144871 1.083797 2.150458 31 H 9.481262 8.837346 3.385605 2.147155 1.084064 32 H 9.178606 8.236569 3.860260 3.391036 2.148840 33 H 7.146084 6.049824 3.384731 3.867737 3.398577 34 H 6.372935 5.390812 8.064543 9.136109 9.442545 35 H 6.151516 5.071065 8.498995 9.662424 9.923112 36 H 4.828315 3.947833 7.723703 8.952237 9.441315 37 H 7.202184 5.963832 4.756400 5.389297 5.103395 38 H 7.331979 5.988756 5.569060 6.287149 5.907110 39 H 8.490857 7.165607 6.454219 6.992864 6.499311 16 17 18 19 20 16 C 0.000000 17 C 1.388328 0.000000 18 C 8.428261 7.209123 0.000000 19 O 6.018794 4.935795 3.191014 0.000000 20 C 4.671047 3.546295 4.342456 3.606979 0.000000 21 N 5.531135 4.403456 3.271935 2.918796 1.162253 22 C 4.897078 3.951309 4.539486 1.395323 3.706190 23 H 4.568089 3.421172 5.885926 5.220423 2.267043 24 H 6.583960 5.425442 7.100249 6.719620 5.052165 25 H 8.224956 7.198699 8.329423 8.621734 6.282809 26 H 9.278474 8.207430 7.728742 8.821019 6.233302 27 H 8.967067 7.789135 5.585990 7.227173 4.940073 28 H 7.500223 6.196028 3.489700 4.797828 3.245475 29 H 3.862085 3.392794 7.634597 6.667761 3.366228 30 H 3.392120 3.868726 9.612555 8.105806 5.281753 31 H 2.149219 3.391101 10.156533 7.939053 6.103116 32 H 1.083855 2.143488 8.940617 6.264618 5.486782 33 H 2.159456 1.082994 6.770917 4.255041 3.680363 34 H 8.744979 7.621587 1.094528 3.464520 4.719667 35 H 9.082006 7.834760 1.094437 3.505364 5.230047 36 H 8.813275 7.564652 1.095214 4.084689 4.418466 37 H 4.083512 3.206744 4.876463 2.079059 3.059962 38 H 4.667800 3.645307 5.047603 2.072268 3.991305 39 H 5.329738 4.603124 5.177734 2.043998 4.685076 21 22 23 24 25 21 N 0.000000 22 C 3.401336 0.000000 23 H 3.264675 5.117461 0.000000 24 H 5.684309 6.731539 3.193225 0.000000 25 H 6.941951 8.784664 4.300738 2.476364 0.000000 26 H 6.671000 9.271404 4.832869 4.287371 2.475997 27 H 5.005130 7.939549 4.473361 4.953337 4.289801 28 H 3.036861 5.583305 3.434760 4.290470 4.957574 29 H 4.503778 6.263276 2.392484 5.112283 5.682677 30 H 6.353621 7.363907 4.698082 7.130111 7.772037 31 H 7.041601 6.860583 5.870861 8.039539 9.265387 32 H 6.230823 5.003792 5.520085 7.317037 9.106959 33 H 4.332732 3.188689 3.742411 5.343109 7.377818 34 H 3.568847 4.785458 6.528793 8.050913 9.233499 35 H 4.211125 4.886779 6.606520 7.417697 8.745922 36 H 3.443949 5.361659 5.744262 6.864654 7.795089 37 H 2.963951 1.100941 4.577025 6.638685 8.552264 38 H 3.896955 1.099130 4.921223 6.104100 8.316973 39 H 4.327636 1.095596 6.162962 7.765098 9.862320 26 27 28 29 30 26 H 0.000000 27 H 2.474415 0.000000 28 H 4.293348 2.484064 0.000000 29 H 6.094618 5.997389 5.476308 0.000000 30 H 8.396249 8.437930 7.866578 2.472552 0.000000 31 H 10.227629 10.117076 9.020638 4.283878 2.476088 32 H 10.255820 9.910728 8.304347 4.945937 4.288113 33 H 8.453087 7.920934 6.076432 4.276157 4.951503 34 H 8.508535 6.260176 4.324699 8.036686 9.876005 35 H 8.254342 6.194989 4.099545 8.500862 10.487664 36 H 6.940340 4.690325 2.882509 7.527376 9.656201 37 H 8.985356 7.708375 5.512415 5.390426 6.367480 38 H 9.074289 7.983479 5.639423 6.224461 7.343991 39 H 10.364042 8.986406 6.616130 7.136170 7.992975 31 32 33 34 35 31 H 0.000000 32 H 2.476526 0.000000 33 H 4.296721 2.488726 0.000000 34 H 10.378204 9.226464 7.229532 0.000000 35 H 10.914589 9.522027 7.277020 1.761926 0.000000 36 H 10.454694 9.428321 7.230964 1.764363 1.761962 37 H 5.934560 4.305685 2.680733 5.052458 5.427376 38 H 6.760831 4.729664 2.694449 5.483245 5.282207 39 H 7.214636 5.236338 3.827053 5.265995 5.432506 36 37 38 39 36 H 0.000000 37 H 5.575578 0.000000 38 H 5.797861 1.771359 0.000000 39 H 6.101305 1.773280 1.775376 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2853062 0.2187889 0.1460987 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2060.8988773342 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2060.8677689424 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.44449429 A.U. after 7 cycles Convg = 0.5308D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13530924D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112831 0.000132519 -0.000076334 2 16 -0.001364963 0.000440985 0.000101612 3 7 0.000642831 -0.000489486 -0.000240981 4 6 0.001085318 0.002642871 0.003943963 5 6 0.000156114 0.000448880 0.000813064 6 13 0.000680677 -0.000149948 -0.001094311 7 8 0.000603743 0.000198086 0.000808165 8 6 -0.000005480 0.000077743 0.000047226 9 6 0.000003093 0.000049451 -0.000003711 10 6 0.000012367 -0.000033489 0.000008462 11 6 0.000025566 -0.000038102 0.000010701 12 6 0.000137658 -0.000029923 -0.000058277 13 6 -0.000059729 0.000115007 0.000259515 14 6 -0.000109131 -0.000066974 -0.000049212 15 6 -0.000019024 -0.000056442 -0.000086765 16 6 0.000148847 -0.000161426 -0.000082180 17 6 0.000254215 0.000012191 0.000243880 18 6 -0.000185624 -0.000043289 0.000348292 19 8 -0.000206111 -0.000182226 0.000513649 20 6 -0.000197141 -0.001148010 -0.005639308 21 7 -0.001604798 -0.001732636 0.000227800 22 6 -0.000060192 0.000054119 -0.000040719 23 1 -0.000061774 -0.000004429 0.000063419 24 1 -0.000010025 0.000009835 0.000009787 25 1 0.000000480 0.000004060 -0.000000613 26 1 0.000000560 -0.000003483 -0.000000803 27 1 0.000006030 -0.000004381 -0.000000734 28 1 0.000042745 -0.000000264 -0.000020783 29 1 -0.000018015 -0.000005100 0.000022850 30 1 -0.000012595 -0.000020603 -0.000021133 31 1 -0.000002761 -0.000005827 -0.000019833 32 1 0.000019099 -0.000024247 -0.000025822 33 1 0.000030535 -0.000002016 0.000024149 34 1 0.000004760 0.000009673 0.000020540 35 1 -0.000036577 -0.000018814 0.000000407 36 1 -0.000004692 -0.000001571 0.000014932 37 1 -0.000027940 0.000006894 -0.000019738 38 1 0.000014406 0.000011127 -0.000001883 39 1 0.000004699 0.000009245 0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.005639308 RMS 0.000772408 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000315 Magnitude of corrector gradient = 0.0083365332 Magnitude of analytic gradient = 0.0083548665 Magnitude of difference = 0.0000643283 Angle between gradients (degrees)= 0.4233 Pt 2 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17235 NET REACTION COORDINATE UP TO THIS POINT = 0.34110 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.881547 -1.395140 -0.626332 2 16 0 1.112385 -0.002625 -1.488799 3 7 0 -0.470508 -0.069809 -1.126738 4 6 0 -0.927690 -0.658493 0.000734 5 6 0 -2.415849 -0.761205 0.116854 6 13 0 1.301943 2.562146 0.414773 7 8 0 1.770089 1.207464 -0.747819 8 6 0 1.702980 -2.654130 -1.189874 9 6 0 2.239339 -3.763410 -0.550396 10 6 0 2.943524 -3.606152 0.638653 11 6 0 3.117173 -2.341636 1.188419 12 6 0 2.586355 -1.224008 0.555557 13 6 0 -2.963152 -1.672427 1.014902 14 6 0 -4.339904 -1.774792 1.153247 15 6 0 -5.173699 -0.963586 0.392069 16 6 0 -4.628073 -0.057390 -0.510290 17 6 0 -3.250551 0.043526 -0.653083 18 6 0 2.931701 3.243093 1.216860 19 8 0 0.134980 3.613493 -0.273943 20 6 0 -0.410945 0.475565 1.405298 21 7 0 0.251063 1.403504 1.633449 22 6 0 -1.165668 3.398617 -0.731507 23 1 0 -0.402928 -1.537346 0.388088 24 1 0 1.151604 -2.767196 -2.117660 25 1 0 2.110315 -4.748525 -0.982694 26 1 0 3.364128 -4.473171 1.134571 27 1 0 3.668932 -2.220999 2.113133 28 1 0 2.724742 -0.231183 0.964461 29 1 0 -2.308324 -2.295112 1.616913 30 1 0 -4.761675 -2.484816 1.855118 31 1 0 -6.249444 -1.040034 0.502146 32 1 0 -5.277742 0.572610 -1.106795 33 1 0 -2.806743 0.737782 -1.355883 34 1 0 2.716544 3.966008 2.009919 35 1 0 3.555366 3.751980 0.475274 36 1 0 3.539411 2.445409 1.657058 37 1 0 -1.767018 2.813611 -0.018613 38 1 0 -1.177697 2.858130 -1.688349 39 1 0 -1.668632 4.360580 -0.879463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.809574 0.000000 3 N 2.745737 1.625163 0.000000 4 C 2.971141 2.609748 1.351576 0.000000 5 C 4.407018 3.949937 2.410166 1.496211 0.000000 6 Al 4.132790 3.199620 3.527750 3.938935 4.995537 7 O 2.607821 1.563951 2.606776 3.364542 4.705889 8 C 1.390871 2.732881 3.377388 3.510062 4.717568 9 C 2.396349 4.036599 4.617157 4.469265 5.579358 10 C 2.759810 4.567770 5.222829 4.907334 6.090063 11 C 2.390805 4.081378 4.836591 4.539217 5.853234 12 C 1.386687 2.800670 3.675146 3.602242 5.042686 13 C 5.122661 5.066238 3.656266 2.489920 1.391531 14 C 6.482090 6.312562 4.803907 3.770625 2.409037 15 C 7.141420 6.631438 5.022511 4.274905 2.778928 16 C 6.646668 5.823516 4.203036 3.783557 2.404704 17 C 5.330001 4.442495 2.822380 2.513163 1.391806 18 C 5.100331 4.600564 5.295545 5.621053 6.770576 19 O 5.316115 3.937958 3.828915 4.410735 5.079117 20 C 3.589231 3.305299 2.590789 1.877742 2.685019 21 N 3.949366 3.530936 3.210910 2.882195 3.754789 22 C 5.681257 4.163108 3.559414 4.129522 4.425696 23 H 2.503617 2.859064 2.110197 1.094441 2.174353 24 H 2.153930 2.835464 3.299860 3.641111 4.663022 25 H 3.380018 4.876020 5.345258 5.188928 6.131385 26 H 3.843579 5.651389 6.261593 5.852952 6.944247 27 H 3.373641 4.942776 5.679731 5.294581 6.568157 28 H 2.143920 2.944557 3.822143 3.801529 5.236891 29 H 4.837056 5.157732 3.982105 2.682667 2.148165 30 H 7.174774 7.200531 5.756547 4.633965 3.390472 31 H 8.216604 7.696532 6.081998 5.358922 3.862984 32 H 7.440317 6.427328 4.850010 4.654588 3.386269 33 H 5.202083 3.990668 2.482479 2.705704 2.137455 34 H 6.032324 5.528508 6.023597 6.221195 7.229916 35 H 5.523409 4.891093 5.777557 6.306763 7.493510 36 H 4.765732 4.666878 5.491384 5.686178 6.936838 37 H 5.603118 4.287610 3.350073 3.572164 3.635745 38 H 5.345761 3.669907 3.064042 3.909239 4.229818 39 H 6.767286 5.209885 4.596192 5.149256 5.271020 6 7 8 9 10 6 Al 0.000000 7 O 1.845520 0.000000 8 C 5.472226 3.887393 0.000000 9 C 6.467065 4.996876 1.388206 0.000000 10 C 6.386925 5.144915 2.405994 1.390843 0.000000 11 C 5.285893 4.261428 2.784578 2.411537 1.389747 12 C 4.000562 2.877001 2.423248 2.791436 2.410204 13 C 6.040100 5.814167 5.253338 5.821365 6.226530 14 C 7.154356 7.059739 6.540634 7.081204 7.527749 15 C 7.373279 7.364034 7.255976 7.980000 8.540097 16 C 6.548496 6.526313 6.876563 7.803689 8.440549 17 C 5.311211 5.154663 5.665947 6.681482 7.304471 18 C 1.939882 3.058282 6.486860 7.259039 6.873617 19 O 1.715069 2.947392 6.525385 7.676162 7.800258 20 C 2.875578 3.150952 4.582421 5.368208 5.338597 21 N 1.982920 2.831308 5.152048 5.951422 5.773700 22 C 2.846532 3.663343 6.713790 7.932308 8.235871 23 H 4.439947 3.680526 2.858674 3.580181 3.942268 24 H 5.902347 4.249342 1.085166 2.152191 3.392946 25 H 7.486808 5.970321 2.143674 1.083504 2.151284 26 H 7.366573 6.193058 3.386940 2.146631 1.083773 27 H 5.600495 4.852320 3.868129 3.393693 2.149175 28 H 3.182641 2.431660 3.399386 3.873892 3.397710 29 H 6.170261 5.873113 4.908920 5.247320 5.500701 30 H 8.019594 7.941798 7.147895 7.512357 7.880816 31 H 8.367005 8.421791 8.289106 8.976863 9.545378 32 H 7.040290 7.085466 7.690854 8.695813 9.386046 33 H 4.831648 4.640877 5.645372 6.809735 7.477533 34 H 2.552727 4.013783 7.422412 8.156399 7.698668 35 H 2.548976 3.340319 6.873303 7.698377 7.385333 36 H 2.561868 3.232096 6.122320 6.716583 6.165519 37 H 3.109595 3.952540 6.580952 7.719515 7.989653 38 H 3.264865 3.506956 6.239534 7.537631 8.011638 39 H 3.705904 4.667362 7.789112 9.021072 9.329816 11 12 13 14 15 11 C 0.000000 12 C 1.389740 0.000000 13 C 6.119502 5.586511 0.000000 14 C 7.478673 6.973783 1.387466 0.000000 15 C 8.442260 7.766143 2.403517 1.390202 0.000000 16 C 8.251802 7.385458 2.776062 2.408292 1.390378 17 C 7.044717 6.094007 2.410243 2.784924 2.409381 18 C 5.587880 4.528970 7.678048 8.835126 9.169184 19 O 6.818764 5.486230 6.261030 7.148082 7.040973 20 C 4.520097 3.548861 3.358577 4.534794 5.077560 21 N 4.736952 3.676854 4.491674 5.604386 6.047494 22 C 7.414806 6.091212 5.656535 6.355489 6.029557 23 H 3.698449 3.010322 2.639297 4.017665 4.805150 24 H 3.869719 3.403825 5.286084 6.468413 7.039972 25 H 3.394203 3.874926 6.260418 7.416917 8.323016 26 H 2.146468 3.390759 6.920474 8.162947 9.260830 27 H 1.083553 2.142897 6.744745 8.078486 9.095893 28 H 2.158280 1.082615 5.867867 7.233781 7.952950 29 H 5.442590 5.121681 1.085797 2.147798 3.388743 30 H 7.908302 7.567829 2.144906 1.083812 2.150446 31 H 9.481490 8.837875 3.385639 2.147125 1.084061 32 H 9.177987 8.236217 3.859938 3.390816 2.148795 33 H 7.144863 6.048778 3.384404 3.867731 3.398892 34 H 6.373518 5.391510 8.064797 9.136965 9.443212 35 H 6.150833 5.070097 8.497439 9.661270 9.921696 36 H 4.828427 3.947941 7.723489 8.952516 9.441384 37 H 7.203390 5.965223 4.756410 5.389475 5.103073 38 H 7.332072 5.988910 5.569683 6.287940 5.907765 39 H 8.491158 7.166017 6.454578 6.993596 6.499925 16 17 18 19 20 16 C 0.000000 17 C 1.388575 0.000000 18 C 8.427717 7.207923 0.000000 19 O 6.018132 4.934595 3.190821 0.000000 20 C 4.662369 3.533688 4.343731 3.600622 0.000000 21 N 5.525921 4.397621 3.277720 2.921587 1.162488 22 C 4.897057 3.950889 4.539686 1.395428 3.698618 23 H 4.566093 3.419379 5.887207 5.220994 2.255347 24 H 6.582656 5.424400 7.100094 6.719078 5.036695 25 H 8.224098 7.198005 8.329386 8.621348 6.272988 26 H 9.277929 8.206719 7.728809 8.820739 6.230124 27 H 8.966819 7.788406 5.585975 7.226912 4.941445 28 H 7.501265 6.196453 3.489574 4.798129 3.244435 29 H 3.861817 3.392625 7.634764 6.667585 3.364741 30 H 3.391962 3.868732 9.612718 8.105523 5.281576 31 H 2.149292 3.391462 10.156250 7.938419 6.099245 32 H 1.083877 2.143663 8.940124 6.264038 5.477750 33 H 2.159761 1.082997 6.769441 4.253710 3.665069 34 H 8.745431 7.621263 1.094459 3.464789 4.725457 35 H 9.080270 7.832389 1.094474 3.504218 5.227950 36 H 8.813013 7.563688 1.095165 4.084525 4.421423 37 H 4.082895 3.205744 4.877377 2.079086 3.054983 38 H 4.668316 3.645613 5.047335 2.072255 3.979344 39 H 5.330388 4.603332 5.177491 2.043968 4.679236 21 22 23 24 25 21 N 0.000000 22 C 3.403031 0.000000 23 H 3.259943 5.118495 0.000000 24 H 5.681244 6.731153 3.194977 0.000000 25 H 6.938911 8.784707 4.301989 2.476478 0.000000 26 H 6.668984 9.271803 4.833944 4.287496 2.476021 27 H 5.004892 7.940114 4.474729 4.953269 4.289734 28 H 3.039544 5.584536 3.438108 4.290174 4.957350 29 H 4.497833 6.264127 2.390555 5.112827 5.683446 30 H 6.347891 7.364556 4.695588 7.129487 7.771859 31 H 7.036144 6.860634 5.868737 8.038780 9.265162 32 H 6.226316 5.003630 5.518189 7.315234 9.105672 33 H 4.327756 3.187949 3.741118 5.341693 7.376740 34 H 3.575856 4.786325 6.530570 8.051209 9.233977 35 H 4.216055 4.885626 6.607016 7.416268 8.744852 36 H 3.449544 5.362054 5.745839 6.864501 7.795082 37 H 2.964855 1.100941 4.577879 6.638506 8.552723 38 H 3.897645 1.099008 4.922608 6.103626 8.316861 39 H 4.329463 1.095553 6.163945 7.764795 9.862398 26 27 28 29 30 26 H 0.000000 27 H 2.474422 0.000000 28 H 4.293275 2.484011 0.000000 29 H 6.095350 5.998275 5.478799 0.000000 30 H 8.396512 8.438679 7.868835 2.472177 0.000000 31 H 10.227764 10.117516 9.022415 4.283732 2.476164 32 H 10.255025 9.910357 8.305175 4.945692 4.288020 33 H 8.451984 7.919774 6.076200 4.276024 4.951507 34 H 8.509132 6.260731 4.325443 8.037746 9.877289 35 H 8.253747 6.194511 4.098149 8.500207 10.486885 36 H 6.940494 4.690431 2.882277 7.527958 9.656831 37 H 8.986416 7.709812 5.514808 5.391383 6.368059 38 H 9.074416 7.983648 5.640061 6.225671 7.344939 39 H 10.364369 8.986790 6.617104 7.137180 7.994016 31 32 33 34 35 31 H 0.000000 32 H 2.476593 0.000000 33 H 4.297102 2.489009 0.000000 34 H 10.378958 9.227007 7.228884 0.000000 35 H 10.913222 9.520248 7.274266 1.761978 0.000000 36 H 10.454847 9.428068 7.229625 1.764608 1.761816 37 H 5.934131 4.304813 2.679251 5.054234 5.426991 38 H 6.761403 4.729924 2.694476 5.483584 5.280352 39 H 7.215213 5.236991 3.827132 5.266306 5.431008 36 37 38 39 36 H 0.000000 37 H 5.576885 0.000000 38 H 5.797689 1.771242 0.000000 39 H 6.101273 1.773091 1.775575 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2854831 0.2188644 0.1461259 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2061.3826987885 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2061.3515876993 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.44501504 A.U. after 11 cycles Convg = 0.9096D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13364800D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163395 0.000210378 -0.000109735 2 16 -0.002136362 0.000688776 0.000149194 3 7 0.001028258 -0.000691105 -0.000474487 4 6 0.001659982 0.004022565 0.006252420 5 6 0.000291124 0.000674237 0.001272601 6 13 0.001119191 -0.000173927 -0.001768960 7 8 0.000954173 0.000320469 0.001245045 8 6 -0.000024420 0.000115351 0.000074850 9 6 -0.000007060 0.000074041 0.000000958 10 6 0.000010669 -0.000049336 0.000018977 11 6 0.000036523 -0.000060841 0.000022980 12 6 0.000192194 -0.000047717 -0.000080034 13 6 -0.000094219 0.000154074 0.000395238 14 6 -0.000170484 -0.000098125 -0.000077349 15 6 -0.000020472 -0.000070498 -0.000121458 16 6 0.000252738 -0.000230014 -0.000123546 17 6 0.000394008 0.000028377 0.000373969 18 6 -0.000282085 -0.000058709 0.000529061 19 8 -0.000316775 -0.000277462 0.000793120 20 6 0.000121373 -0.001216994 -0.008597693 21 7 -0.002963181 -0.003401278 0.000254631 22 6 -0.000080074 0.000060639 -0.000070487 23 1 -0.000140933 0.000082316 0.000076975 24 1 -0.000017032 0.000015289 0.000014895 25 1 -0.000002315 0.000006032 -0.000000415 26 1 -0.000000435 -0.000006042 -0.000000729 27 1 0.000008548 -0.000007306 -0.000000121 28 1 0.000060315 -0.000000558 -0.000030643 29 1 -0.000030904 -0.000009504 0.000030500 30 1 -0.000019379 -0.000029212 -0.000032208 31 1 -0.000003635 -0.000005598 -0.000029184 32 1 0.000032866 -0.000034120 -0.000037466 33 1 0.000047913 -0.000002237 0.000037143 34 1 0.000009377 0.000015056 0.000030062 35 1 -0.000057912 -0.000028564 -0.000002204 36 1 -0.000006327 -0.000001575 0.000020052 37 1 -0.000043998 0.000016011 -0.000026335 38 1 0.000023773 0.000004637 -0.000000526 39 1 0.000011581 0.000012473 -0.000009093 ------------------------------------------------------------------- Cartesian Forces: Max 0.008597693 RMS 0.001212128 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17246 NET REACTION COORDINATE UP TO THIS POINT = 0.51356 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.881874 -1.394718 -0.626552 2 16 0 1.110719 -0.002086 -1.488683 3 7 0 -0.468717 -0.071073 -1.127554 4 6 0 -0.924271 -0.649907 0.013604 5 6 0 -2.415313 -0.759804 0.119483 6 13 0 1.302981 2.561986 0.413131 7 8 0 1.771584 1.207969 -0.745885 8 6 0 1.702916 -2.653880 -1.189715 9 6 0 2.239322 -3.763265 -0.550378 10 6 0 2.943536 -3.606252 0.638693 11 6 0 3.117243 -2.341768 1.188474 12 6 0 2.586729 -1.224104 0.555390 13 6 0 -2.963345 -1.672104 1.015703 14 6 0 -4.340247 -1.774990 1.153084 15 6 0 -5.173735 -0.963708 0.391820 16 6 0 -4.627538 -0.057860 -0.510533 17 6 0 -3.249711 0.043576 -0.652293 18 6 0 2.931122 3.242977 1.217952 19 8 0 0.134503 3.613067 -0.272707 20 6 0 -0.411396 0.472088 1.387358 21 7 0 0.246393 1.398234 1.634010 22 6 0 -1.165841 3.398722 -0.731663 23 1 0 -0.405200 -1.537408 0.390525 24 1 0 1.151178 -2.766804 -2.117288 25 1 0 2.110216 -4.748365 -0.982728 26 1 0 3.364112 -4.473330 1.134543 27 1 0 3.669139 -2.221196 2.113142 28 1 0 2.726261 -0.231199 0.963751 29 1 0 -2.309070 -2.295450 1.617734 30 1 0 -4.762176 -2.485555 1.854330 31 1 0 -6.249525 -1.040142 0.501438 32 1 0 -5.276911 0.571812 -1.107740 33 1 0 -2.805512 0.737729 -1.354950 34 1 0 2.716799 3.966401 2.010672 35 1 0 3.553950 3.751278 0.475203 36 1 0 3.539286 2.445369 1.657531 37 1 0 -1.768113 2.814045 -0.019275 38 1 0 -1.177094 2.858126 -1.688313 39 1 0 -1.668263 4.360899 -0.879753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.810352 0.000000 3 N 2.743778 1.621663 0.000000 4 C 2.973045 2.611078 1.358242 0.000000 5 C 4.407437 3.948828 2.412196 1.498831 0.000000 6 Al 4.131775 3.198175 3.527835 3.928935 4.994620 7 O 2.607755 1.566117 2.607790 3.360977 4.706496 8 C 1.390924 2.733513 3.375018 3.516532 4.718192 9 C 2.396579 4.037404 4.615072 4.474304 5.579886 10 C 2.760227 4.568913 5.221167 4.908222 6.090083 11 C 2.391100 4.082575 4.835199 4.536138 5.852737 12 C 1.386693 2.801815 3.673899 3.598661 5.042422 13 C 5.123485 5.065463 3.657871 2.491367 1.391345 14 C 6.482785 6.311509 4.805557 3.772680 2.409212 15 C 7.141742 6.629885 5.024191 4.277787 2.779323 16 C 6.646285 5.821296 4.204364 3.786743 2.404908 17 C 5.329402 4.440156 2.823641 2.516348 1.391861 18 C 5.100130 4.601105 5.295585 5.609729 6.768549 19 O 5.315678 3.937122 3.829821 4.401810 5.077143 20 C 3.577693 3.288357 2.573537 1.846379 2.672218 21 N 3.947850 3.529754 3.208813 2.862002 3.746411 22 C 5.681257 4.161887 3.561206 4.123734 4.424813 23 H 2.507093 2.861232 2.111572 1.095062 2.172254 24 H 2.153794 2.835569 3.297059 3.650951 4.663803 25 H 3.380230 4.876695 5.343120 5.195974 6.132202 26 H 3.844000 5.652532 6.259994 5.853657 6.944234 27 H 3.373915 4.943997 5.678643 5.289274 6.567412 28 H 2.143789 2.945658 3.821921 3.795324 5.237174 29 H 4.838611 5.157936 3.983887 2.683041 2.148081 30 H 7.175521 7.199601 5.758050 4.635449 3.390527 31 H 8.216918 7.694891 6.083622 5.361772 3.863374 32 H 7.439556 6.424663 4.851023 4.657841 3.386447 33 H 5.200912 3.987741 2.483240 2.708789 2.137478 34 H 6.032715 5.529364 6.024713 6.209346 7.228568 35 H 5.521863 4.890190 5.775902 6.295869 7.490560 36 H 4.765534 4.667615 5.491199 5.675084 6.935126 37 H 5.604006 4.286890 3.352703 3.565405 3.634628 38 H 5.345213 3.668071 3.065363 3.907267 4.229744 39 H 6.767179 5.208568 4.598119 5.143909 5.270499 6 7 8 9 10 6 Al 0.000000 7 O 1.842897 0.000000 8 C 5.471227 3.887876 0.000000 9 C 6.466366 4.997017 1.388243 0.000000 10 C 6.386662 5.144634 2.406082 1.390849 0.000000 11 C 5.285783 4.260655 2.784515 2.411433 1.389732 12 C 4.000340 2.876241 2.422969 2.791192 2.410162 13 C 6.040873 5.815288 5.253736 5.821796 6.226902 14 C 7.155621 7.061062 6.540716 7.081366 7.528055 15 C 7.374200 7.365325 7.255774 7.979892 8.540145 16 C 6.548878 6.527363 6.875700 7.802909 8.439963 17 C 5.310793 5.155383 5.665122 6.680712 7.303711 18 C 1.939672 3.056540 6.486777 7.258995 6.873691 19 O 1.714785 2.947614 6.524987 7.675784 7.799993 20 C 2.873304 3.139690 4.569825 5.359044 5.333754 21 N 1.990287 2.833075 5.149224 5.948478 5.771492 22 C 2.847062 3.664433 6.713686 7.932343 8.236172 23 H 4.441106 3.683329 2.861437 3.582351 3.944076 24 H 5.901022 4.250232 1.085153 2.152254 3.393030 25 H 7.486072 5.970652 2.143736 1.083521 2.151244 26 H 7.366435 6.192683 3.387056 2.146696 1.083778 27 H 5.600675 4.851178 3.868089 3.393625 2.149158 28 H 3.182890 2.430118 3.399123 3.873653 3.397625 29 H 6.171925 5.874724 4.909814 5.248149 5.501508 30 H 8.021275 7.943127 7.147863 7.512399 7.881099 31 H 8.368003 8.423064 8.288876 8.976762 9.545477 32 H 7.040513 7.086389 7.689590 8.694672 9.385201 33 H 4.830501 4.641325 5.644133 6.808571 7.476385 34 H 2.554095 4.012603 7.422841 8.156881 7.699274 35 H 2.546592 3.337110 6.871996 7.697299 7.384618 36 H 2.561872 3.229913 6.122207 6.716540 6.165636 37 H 3.111612 3.954351 6.581503 7.720273 7.990793 38 H 3.264129 3.507975 6.239011 7.537215 8.011412 39 H 3.706202 4.668130 7.788970 9.021073 9.330052 11 12 13 14 15 11 C 0.000000 12 C 1.389752 0.000000 13 C 6.119791 5.587121 0.000000 14 C 7.479080 6.974504 1.387558 0.000000 15 C 8.442394 7.766555 2.403514 1.390109 0.000000 16 C 8.251333 7.385254 2.775738 2.408048 1.390372 17 C 7.043890 6.093402 2.409932 2.784930 2.409701 18 C 5.587922 4.529062 7.677478 8.834987 9.168828 19 O 6.818493 5.486109 6.260168 7.147547 7.040302 20 C 4.517591 3.543726 3.353823 4.532120 5.072719 21 N 4.735810 3.676582 4.484606 5.598026 6.041489 22 C 7.415184 6.091700 5.656641 6.355818 6.029612 23 H 3.700179 3.012803 2.636873 4.015288 4.802922 24 H 3.869642 3.403518 5.286143 6.467981 7.039269 25 H 3.394103 3.874699 6.260841 7.416948 8.322797 26 H 2.146488 3.390754 6.920817 8.163243 9.260881 27 H 1.083576 2.142987 6.745051 8.079051 9.096189 28 H 2.158209 1.082630 5.869456 7.235652 7.954471 29 H 5.443462 5.123008 1.085853 2.147663 3.388614 30 H 7.908810 7.568680 2.144945 1.083823 2.150426 31 H 9.481698 8.838334 3.385680 2.147089 1.084058 32 H 9.177329 8.235785 3.859633 3.390597 2.148756 33 H 7.143622 6.047682 3.384110 3.867738 3.399202 34 H 6.374116 5.392227 8.065156 9.137884 9.443897 35 H 6.150176 5.069158 8.495902 9.660098 9.920208 36 H 4.828542 3.948052 7.723324 8.952817 9.441428 37 H 7.204704 5.966703 4.756605 5.389762 5.102811 38 H 7.331857 5.988754 5.570043 6.288468 5.908173 39 H 8.491430 7.166370 6.455008 6.994359 6.500514 16 17 18 19 20 16 C 0.000000 17 C 1.388809 0.000000 18 C 8.427130 7.206711 0.000000 19 O 6.017416 4.933382 3.190629 0.000000 20 C 4.653889 3.521340 4.344991 3.594381 0.000000 21 N 5.520369 4.391472 3.283893 2.924650 1.162441 22 C 4.896958 3.950421 4.539864 1.395521 3.691155 23 H 4.563892 3.417341 5.887933 5.220972 2.243165 24 H 6.581307 5.423308 7.099964 6.718547 5.021415 25 H 8.223207 7.197270 8.329371 8.620970 6.263303 26 H 9.277345 8.205966 7.728896 8.820462 6.227001 27 H 8.966523 7.787638 5.585984 7.226656 4.942804 28 H 7.502127 6.196720 3.489482 4.798377 3.243292 29 H 3.861557 3.392472 7.635025 6.667488 3.363556 30 H 3.391815 3.868748 9.612902 8.105242 5.281572 31 H 2.149374 3.391817 10.155923 7.937724 6.095527 32 H 1.083895 2.143830 8.939562 6.263379 5.468884 33 H 2.160041 1.083000 6.767943 4.252353 3.650015 34 H 8.745881 7.620970 1.094387 3.465100 4.731210 35 H 9.078433 7.829949 1.094513 3.503012 5.225809 36 H 8.812699 7.562696 1.095112 4.084346 4.424333 37 H 4.082338 3.204894 4.878270 2.079089 3.050256 38 H 4.668587 3.645651 5.046972 2.072237 3.967269 39 H 5.330953 4.603477 5.177302 2.043948 4.673581 21 22 23 24 25 21 N 0.000000 22 C 3.404815 0.000000 23 H 3.254047 5.118912 0.000000 24 H 5.677888 6.730695 3.197320 0.000000 25 H 6.935549 8.784681 4.303880 2.476603 0.000000 26 H 6.666701 9.272131 4.835382 4.287623 2.476032 27 H 5.004501 7.940619 4.476071 4.953216 4.289666 28 H 3.042046 5.585626 3.441049 4.289869 4.957125 29 H 4.491543 6.265001 2.388596 5.113305 5.684125 30 H 6.341776 7.365168 4.693074 7.128857 7.771677 31 H 7.030316 6.860605 5.866491 8.038004 9.264931 32 H 6.221499 5.003374 5.516084 7.313404 9.104370 33 H 4.322531 3.187145 3.739576 5.340254 7.375646 34 H 3.583332 4.787228 6.531743 8.051539 9.234476 35 H 4.221325 4.884388 6.606984 7.414830 8.743790 36 H 3.455458 5.362401 5.746894 6.864333 7.795064 37 H 2.965823 1.100943 4.578276 6.638509 8.553346 38 H 3.898132 1.098887 4.923221 6.102844 8.316427 39 H 4.331547 1.095511 6.164330 7.764335 9.862363 26 27 28 29 30 26 H 0.000000 27 H 2.474430 0.000000 28 H 4.293216 2.483990 0.000000 29 H 6.096034 5.999161 5.481184 0.000000 30 H 8.396779 8.439428 7.870955 2.471810 0.000000 31 H 10.227885 10.117924 9.024016 4.283585 2.476236 32 H 10.254198 9.909934 8.305821 4.945451 4.287926 33 H 8.450856 7.918586 6.075830 4.275918 4.951522 34 H 8.509741 6.261295 4.326197 8.038939 9.878626 35 H 8.253178 6.194074 4.096812 8.499606 10.486087 36 H 6.940649 4.690552 2.882075 7.528627 9.657485 37 H 8.987595 7.711327 5.517177 5.392529 6.368718 38 H 9.074211 7.983517 5.640350 6.226609 7.345615 39 H 10.364642 8.987172 6.617984 7.138281 7.995089 31 32 33 34 35 31 H 0.000000 32 H 2.476657 0.000000 33 H 4.297467 2.489268 0.000000 34 H 10.379703 9.227520 7.228254 0.000000 35 H 10.911761 9.518341 7.271430 1.762033 0.000000 36 H 10.454959 9.427739 7.228246 1.764860 1.761678 37 H 5.933713 4.303955 2.677931 5.055991 5.426534 38 H 6.761735 4.729989 2.694246 5.483901 5.278381 39 H 7.215740 5.237509 3.827076 5.266778 5.429462 36 37 38 39 36 H 0.000000 37 H 5.578179 0.000000 38 H 5.797351 1.771140 0.000000 39 H 6.101281 1.772893 1.775767 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2856580 0.2189399 0.1461541 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2061.8685464965 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2061.8374324373 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.44576258 A.U. after 11 cycles Convg = 0.8748D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13200027D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000213157 0.000283592 -0.000140135 2 16 -0.002883345 0.000948968 0.000196076 3 7 0.001374092 -0.000927961 -0.000663342 4 6 0.002190759 0.005470435 0.008435169 5 6 0.000397121 0.000923496 0.001747259 6 13 0.001553733 -0.000208772 -0.002436808 7 8 0.001322733 0.000443123 0.001674917 8 6 -0.000044932 0.000163703 0.000104747 9 6 -0.000012239 0.000095216 0.000012693 10 6 0.000007518 -0.000062658 0.000027945 11 6 0.000043750 -0.000085520 0.000037203 12 6 0.000244804 -0.000060698 -0.000105395 13 6 -0.000126770 0.000201706 0.000532141 14 6 -0.000221512 -0.000131641 -0.000110029 15 6 -0.000018698 -0.000080530 -0.000157692 16 6 0.000358544 -0.000304657 -0.000162478 17 6 0.000542651 0.000041620 0.000516775 18 6 -0.000377765 -0.000070892 0.000712767 19 8 -0.000421526 -0.000369644 0.001076132 20 6 0.000069787 -0.001767253 -0.011621551 21 7 -0.003961707 -0.004570748 0.000362609 22 6 -0.000109282 0.000065227 -0.000101375 23 1 -0.000165627 0.000080132 0.000114084 24 1 -0.000023388 0.000022093 0.000019872 25 1 -0.000005843 0.000008772 -0.000002092 26 1 -0.000000863 -0.000008501 -0.000001890 27 1 0.000010739 -0.000010591 0.000000446 28 1 0.000080748 -0.000001416 -0.000038356 29 1 -0.000042619 -0.000016246 0.000042384 30 1 -0.000026061 -0.000039282 -0.000043679 31 1 -0.000004253 -0.000005404 -0.000038426 32 1 0.000046734 -0.000043234 -0.000050907 33 1 0.000066441 -0.000002203 0.000051311 34 1 0.000014246 0.000021470 0.000040311 35 1 -0.000077304 -0.000038128 -0.000003695 36 1 -0.000007476 -0.000001899 0.000024991 37 1 -0.000059914 0.000024274 -0.000034414 38 1 0.000032640 -0.000003035 0.000000252 39 1 0.000020926 0.000017084 -0.000017819 ------------------------------------------------------------------- Cartesian Forces: Max 0.011621551 RMS 0.001638831 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17245 NET REACTION COORDINATE UP TO THIS POINT = 0.68601 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.882195 -1.394286 -0.626762 2 16 0 1.109061 -0.001537 -1.488571 3 7 0 -0.466944 -0.072314 -1.128421 4 6 0 -0.920940 -0.641377 0.026439 5 6 0 -2.414746 -0.758384 0.122167 6 13 0 1.304049 2.561848 0.411459 7 8 0 1.773123 1.208488 -0.743961 8 6 0 1.702841 -2.653624 -1.189550 9 6 0 2.239298 -3.763118 -0.550355 10 6 0 2.943544 -3.606348 0.638736 11 6 0 3.117307 -2.341898 1.188536 12 6 0 2.587095 -1.224196 0.555234 13 6 0 -2.963533 -1.671795 1.016517 14 6 0 -4.340583 -1.775191 1.152916 15 6 0 -5.173756 -0.963821 0.391580 16 6 0 -4.626978 -0.058322 -0.510775 17 6 0 -3.248859 0.043637 -0.651482 18 6 0 2.930544 3.242874 1.219044 19 8 0 0.134023 3.612643 -0.271467 20 6 0 -0.411797 0.468690 1.369468 21 7 0 0.241596 1.392770 1.634570 22 6 0 -1.166010 3.398810 -0.731826 23 1 0 -0.407495 -1.537206 0.393110 24 1 0 1.150745 -2.766394 -2.116913 25 1 0 2.110098 -4.748199 -0.982764 26 1 0 3.364095 -4.473488 1.134510 27 1 0 3.669335 -2.221395 2.113159 28 1 0 2.727749 -0.231217 0.963069 29 1 0 -2.309831 -2.295814 1.618563 30 1 0 -4.762673 -2.486295 1.853533 31 1 0 -6.249593 -1.040230 0.500736 32 1 0 -5.276043 0.571031 -1.108687 33 1 0 -2.804267 0.737689 -1.353994 34 1 0 2.717078 3.966813 2.011424 35 1 0 3.552527 3.750578 0.475119 36 1 0 3.539159 2.445332 1.657984 37 1 0 -1.769220 2.814523 -0.019908 38 1 0 -1.176480 2.858027 -1.688250 39 1 0 -1.667857 4.361205 -0.880128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.811133 0.000000 3 N 2.741846 1.618181 0.000000 4 C 2.975081 2.612577 1.365154 0.000000 5 C 4.407830 3.947723 2.414248 1.501436 0.000000 6 Al 4.130757 3.196729 3.527953 3.919115 4.993702 7 O 2.607694 1.568306 2.608863 3.357602 4.707123 8 C 1.390982 2.734146 3.372664 3.523066 4.718798 9 C 2.396816 4.038215 4.613018 4.479404 5.580397 10 C 2.760646 4.570057 5.219546 4.909194 6.090074 11 C 2.391396 4.083778 4.833855 4.533175 5.852202 12 C 1.386697 2.802966 3.672693 3.595220 5.042116 13 C 5.124301 5.064707 3.659516 2.492830 1.391168 14 C 6.483464 6.310462 4.807220 3.774711 2.409396 15 C 7.142042 6.628330 5.025860 4.280625 2.779735 16 C 6.645870 5.819060 4.205659 3.789891 2.405136 17 C 5.328784 4.437818 2.824883 2.519529 1.391947 18 C 5.099930 4.601650 5.295658 5.598539 6.766486 19 O 5.315231 3.936285 3.830724 4.392993 5.075141 20 C 3.566232 3.271469 2.556399 1.815269 2.659563 21 N 3.946248 3.528541 3.206653 2.841713 3.737778 22 C 5.681228 4.160645 3.562960 4.118025 4.423902 23 H 2.510626 2.863380 2.112935 1.095711 2.170030 24 H 2.153659 2.835663 3.294252 3.660810 4.664579 25 H 3.380445 4.877368 5.340998 5.203044 6.133001 26 H 3.844423 5.653678 6.258437 5.854436 6.944194 27 H 3.374188 4.945224 5.677604 5.284078 6.566619 28 H 2.143655 2.946769 3.821733 3.789253 5.237392 29 H 4.840178 5.158180 3.985738 2.683475 2.147999 30 H 7.176254 7.198677 5.759570 4.636908 3.390585 31 H 8.217213 7.693246 6.085232 5.364568 3.863782 32 H 7.438756 6.421971 4.851981 4.661048 3.386646 33 H 5.199722 3.984809 2.483962 2.711889 2.137525 34 H 6.033111 5.530234 6.025875 6.197641 7.227198 35 H 5.520305 4.889270 5.774252 6.285100 7.487566 36 H 4.765318 4.668335 5.491034 5.664114 6.933362 37 H 5.604924 4.286219 3.355377 3.558788 3.633532 38 H 5.344569 3.666153 3.066554 3.905290 4.229580 39 H 6.767034 5.207206 4.599993 5.138636 5.269975 6 7 8 9 10 6 Al 0.000000 7 O 1.840274 0.000000 8 C 5.470230 3.888367 0.000000 9 C 6.465677 4.997166 1.388285 0.000000 10 C 6.386410 5.144354 2.406171 1.390855 0.000000 11 C 5.285687 4.259885 2.784453 2.411328 1.389714 12 C 4.000126 2.875484 2.422692 2.790952 2.410119 13 C 6.041695 5.816462 5.254119 5.822214 6.227260 14 C 7.156922 7.062428 6.540777 7.081513 7.528348 15 C 7.375140 7.366649 7.255550 7.979767 8.540175 16 C 6.549266 6.528436 6.874805 7.802104 8.439352 17 C 5.310386 5.156135 5.664279 6.679931 7.302937 18 C 1.939453 3.054790 6.486699 7.258961 6.873774 19 O 1.714503 2.947857 6.524582 7.675404 7.799725 20 C 2.871100 3.128539 4.557314 5.349974 5.328997 21 N 1.997886 2.834951 5.146280 5.945410 5.769176 22 C 2.847594 3.665536 6.713551 7.932355 8.236449 23 H 4.442067 3.686036 2.864388 3.584735 3.946028 24 H 5.899689 4.251122 1.085140 2.152327 3.393118 25 H 7.485343 5.970988 2.143797 1.083538 2.151214 26 H 7.366311 6.192309 3.387171 2.146756 1.083783 27 H 5.600873 4.850037 3.868050 3.393556 2.149137 28 H 3.183145 2.428583 3.398862 3.873417 3.397538 29 H 6.173662 5.876408 4.910709 5.248977 5.502318 30 H 8.022994 7.944497 7.147813 7.512427 7.881372 31 H 8.369017 8.424368 8.288626 8.976647 9.545563 32 H 7.040725 7.087321 7.688287 8.693500 9.384327 33 H 4.829352 4.641798 5.642877 6.807397 7.475223 34 H 2.555478 4.011428 7.423280 8.157378 7.699891 35 H 2.544167 3.333865 6.870681 7.696219 7.383900 36 H 2.561858 3.227693 6.122080 6.716491 6.165748 37 H 3.113664 3.956235 6.582089 7.721072 7.991967 38 H 3.263361 3.508962 6.238388 7.536704 8.011092 39 H 3.706496 4.668888 7.788785 9.021045 9.330266 11 12 13 14 15 11 C 0.000000 12 C 1.389768 0.000000 13 C 6.120069 5.587718 0.000000 14 C 7.479475 6.975209 1.387646 0.000000 15 C 8.442510 7.766942 2.403510 1.390011 0.000000 16 C 8.250838 7.385018 2.775422 2.407806 1.390373 17 C 7.043047 6.092776 2.409634 2.784932 2.410017 18 C 5.587978 4.529163 7.676922 8.834854 9.168461 19 O 6.818223 5.485983 6.259317 7.147008 7.039615 20 C 4.515165 3.538671 3.349270 4.529598 5.067999 21 N 4.734597 3.676254 4.477321 5.591452 6.035279 22 C 7.415546 6.092167 5.656750 6.356135 6.029645 23 H 3.701953 3.015265 2.634404 4.012870 4.800628 24 H 3.869567 3.403210 5.286191 6.467530 7.038545 25 H 3.394009 3.874475 6.261240 7.416953 8.322552 26 H 2.146508 3.390750 6.921147 8.163529 9.260919 27 H 1.083598 2.143078 6.745340 8.079601 9.096460 28 H 2.158140 1.082646 5.871015 7.237487 7.955948 29 H 5.444343 5.124346 1.085903 2.147517 3.388475 30 H 7.909308 7.569515 2.144973 1.083833 2.150401 31 H 9.481890 8.838771 3.385720 2.147051 1.084057 32 H 9.176640 8.235315 3.859335 3.390382 2.148728 33 H 7.142363 6.046563 3.383830 3.867742 3.399506 34 H 6.374729 5.392955 8.065549 9.138831 9.444592 35 H 6.149524 5.068220 8.494367 9.658919 9.918697 36 H 4.828656 3.948154 7.723161 8.953114 9.441451 37 H 7.206051 5.968209 4.756849 5.390074 5.102555 38 H 7.331557 5.988511 5.570334 6.288918 5.908506 39 H 8.491688 7.166700 6.455473 6.995147 6.501113 16 17 18 19 20 16 C 0.000000 17 C 1.389031 0.000000 18 C 8.426525 7.205485 0.000000 19 O 6.016676 4.932151 3.190437 0.000000 20 C 4.645515 3.509106 4.346259 3.588179 0.000000 21 N 5.514635 4.385142 3.290287 2.927864 1.162380 22 C 4.896828 3.949924 4.540040 1.395614 3.683731 23 H 4.561595 3.415199 5.888449 5.220714 2.230899 24 H 6.579925 5.422201 7.099830 6.717999 5.006211 25 H 8.222282 7.196517 8.329366 8.620586 6.253709 26 H 9.276740 8.205202 7.728994 8.820184 6.223960 27 H 8.966199 7.786849 5.586009 7.226402 4.944216 28 H 7.502942 6.196948 3.489406 4.798621 3.242188 29 H 3.861298 3.392331 7.635327 6.667421 3.362598 30 H 3.391669 3.868758 9.613093 8.104956 5.281702 31 H 2.149460 3.392165 10.155583 7.937007 6.091913 32 H 1.083914 2.143982 8.938969 6.262680 5.460093 33 H 2.160307 1.083002 6.766428 4.250974 3.635040 34 H 8.746334 7.620681 1.094313 3.465429 4.736964 35 H 9.076564 7.827483 1.094555 3.501797 5.223649 36 H 8.812355 7.561677 1.095058 4.084158 4.427235 37 H 4.081785 3.204064 4.879167 2.079089 3.045636 38 H 4.668778 3.645605 5.046594 2.072230 3.955163 39 H 5.331514 4.603612 5.177112 2.043914 4.667981 21 22 23 24 25 21 N 0.000000 22 C 3.406667 0.000000 23 H 3.247662 5.119089 0.000000 24 H 5.674400 6.730197 3.199879 0.000000 25 H 6.932045 8.784623 4.306017 2.476732 0.000000 26 H 6.664311 9.272439 4.836974 4.287754 2.476050 27 H 5.004062 7.941108 4.477413 4.953163 4.289603 28 H 3.044537 5.586692 3.443867 4.289563 4.956903 29 H 4.485052 6.265891 2.386652 5.113786 5.684793 30 H 6.335440 7.365767 4.690542 7.128212 7.771472 31 H 7.024287 6.860547 5.864187 8.037209 9.264678 32 H 6.216515 5.003073 5.513875 7.311534 9.103030 33 H 4.317167 3.186306 3.737919 5.338797 7.374535 34 H 3.591062 4.788154 6.532696 8.051871 9.234989 35 H 4.226801 4.883138 6.606750 7.413373 8.742725 36 H 3.461554 5.362734 5.747746 6.864142 7.795040 37 H 2.966827 1.100945 4.578474 6.638543 8.554003 38 H 3.898597 1.098774 4.923563 6.101953 8.315887 39 H 4.333743 1.095468 6.164487 7.763815 9.862288 26 27 28 29 30 26 H 0.000000 27 H 2.474438 0.000000 28 H 4.293156 2.483969 0.000000 29 H 6.096721 6.000049 5.483562 0.000000 30 H 8.397040 8.440162 7.873038 2.471422 0.000000 31 H 10.227998 10.118310 9.025571 4.283428 2.476307 32 H 10.253345 9.909477 8.306412 4.945211 4.287836 33 H 8.449716 7.917377 6.075423 4.275828 4.951531 34 H 8.510363 6.261874 4.326964 8.040190 9.879990 35 H 8.252609 6.193649 4.095491 8.499033 10.485283 36 H 6.940802 4.690680 2.881875 7.529323 9.658136 37 H 8.988810 7.712868 5.519557 5.393737 6.369397 38 H 9.073913 7.983306 5.640561 6.227486 7.346210 39 H 10.364898 8.987548 6.618843 7.139432 7.996190 31 32 33 34 35 31 H 0.000000 32 H 2.476732 0.000000 33 H 4.297824 2.489504 0.000000 34 H 10.380455 9.228024 7.227623 0.000000 35 H 10.910273 9.516386 7.268561 1.762091 0.000000 36 H 10.455048 9.427368 7.226833 1.765118 1.761538 37 H 5.933290 4.303081 2.676630 5.057762 5.426070 38 H 6.761993 4.729976 2.693929 5.484231 5.276392 39 H 7.216273 5.238002 3.826989 5.267284 5.427888 36 37 38 39 36 H 0.000000 37 H 5.579472 0.000000 38 H 5.796969 1.771045 0.000000 39 H 6.101279 1.772704 1.775967 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2858310 0.2190144 0.1461826 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2062.3526592256 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2062.3215421883 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.44672812 A.U. after 11 cycles Convg = 0.8397D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13172684D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000264716 0.000355816 -0.000170456 2 16 -0.003578286 0.001213119 0.000238396 3 7 0.001681217 -0.001163327 -0.000841422 4 6 0.002685397 0.006829539 0.010448314 5 6 0.000502191 0.001176784 0.002225286 6 13 0.001977533 -0.000246020 -0.003082424 7 8 0.001690842 0.000552995 0.002084571 8 6 -0.000062979 0.000210671 0.000135320 9 6 -0.000022363 0.000121155 0.000019033 10 6 0.000005130 -0.000078479 0.000036510 11 6 0.000050198 -0.000107881 0.000051192 12 6 0.000301069 -0.000073689 -0.000125410 13 6 -0.000155121 0.000246292 0.000677169 14 6 -0.000275672 -0.000167496 -0.000140817 15 6 -0.000014839 -0.000091105 -0.000195382 16 6 0.000465995 -0.000375452 -0.000202650 17 6 0.000693913 0.000060533 0.000665749 18 6 -0.000469010 -0.000078657 0.000896097 19 8 -0.000528998 -0.000460658 0.001351383 20 6 0.000019377 -0.002285820 -0.014477624 21 7 -0.004940756 -0.005712807 0.000432618 22 6 -0.000132321 0.000069782 -0.000130686 23 1 -0.000192807 0.000099051 0.000166929 24 1 -0.000029146 0.000027699 0.000024925 25 1 -0.000008355 0.000011661 -0.000002961 26 1 -0.000001169 -0.000010910 -0.000002349 27 1 0.000012612 -0.000013341 0.000001051 28 1 0.000099469 -0.000002280 -0.000045826 29 1 -0.000053378 -0.000020886 0.000054503 30 1 -0.000033210 -0.000049688 -0.000054903 31 1 -0.000004087 -0.000005270 -0.000047787 32 1 0.000060261 -0.000053282 -0.000064156 33 1 0.000084027 -0.000001254 0.000066114 34 1 0.000018865 0.000027516 0.000050655 35 1 -0.000095767 -0.000046647 -0.000004655 36 1 -0.000009150 -0.000002324 0.000030548 37 1 -0.000074984 0.000033106 -0.000041493 38 1 0.000041638 -0.000008821 0.000002264 39 1 0.000027947 0.000020376 -0.000027628 ------------------------------------------------------------------- Cartesian Forces: Max 0.014477624 RMS 0.002042083 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17246 NET REACTION COORDINATE UP TO THIS POINT = 0.85847 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.882521 -1.393847 -0.626970 2 16 0 1.107414 -0.000973 -1.488462 3 7 0 -0.465194 -0.073557 -1.129317 4 6 0 -0.917677 -0.632894 0.039211 5 6 0 -2.414150 -0.756924 0.124924 6 13 0 1.305135 2.561713 0.409768 7 8 0 1.774701 1.209001 -0.742036 8 6 0 1.702761 -2.653361 -1.189381 9 6 0 2.239267 -3.762967 -0.550330 10 6 0 2.943548 -3.606445 0.638782 11 6 0 3.117367 -2.342032 1.188601 12 6 0 2.587464 -1.224287 0.555081 13 6 0 -2.963720 -1.671485 1.017359 14 6 0 -4.340921 -1.775398 1.152742 15 6 0 -5.173768 -0.963929 0.391337 16 6 0 -4.626395 -0.058783 -0.511022 17 6 0 -3.247989 0.043715 -0.650643 18 6 0 2.929966 3.242781 1.220152 19 8 0 0.133536 3.612217 -0.270214 20 6 0 -0.412150 0.465382 1.351605 21 7 0 0.236684 1.387154 1.635069 22 6 0 -1.166173 3.398889 -0.731991 23 1 0 -0.409789 -1.536651 0.395972 24 1 0 1.150312 -2.765978 -2.116537 25 1 0 2.109970 -4.748024 -0.982807 26 1 0 3.364075 -4.473649 1.134475 27 1 0 3.669520 -2.221597 2.113184 28 1 0 2.729228 -0.231240 0.962405 29 1 0 -2.310600 -2.296171 1.619423 30 1 0 -4.763178 -2.487047 1.852720 31 1 0 -6.249653 -1.040306 0.500023 32 1 0 -5.275143 0.570245 -1.109652 33 1 0 -2.803007 0.737674 -1.353002 34 1 0 2.717361 3.967232 2.012191 35 1 0 3.551105 3.749888 0.475051 36 1 0 3.539027 2.445297 1.658442 37 1 0 -1.770337 2.815029 -0.020526 38 1 0 -1.175854 2.857885 -1.688176 39 1 0 -1.667433 4.361503 -0.880558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.811921 0.000000 3 N 2.739942 1.614729 0.000000 4 C 2.977240 2.614212 1.372245 0.000000 5 C 4.408220 3.946631 2.416307 1.504049 0.000000 6 Al 4.129728 3.195267 3.528101 3.909440 4.992752 7 O 2.607620 1.570497 2.609995 3.354374 4.707755 8 C 1.391041 2.734785 3.370315 3.529650 4.719410 9 C 2.397054 4.039032 4.610974 4.484553 5.580910 10 C 2.761067 4.571212 5.217949 4.910249 6.090053 11 C 2.391693 4.084989 4.832543 4.530324 5.851638 12 C 1.386701 2.804125 3.671525 3.591919 5.041786 13 C 5.125129 5.063979 3.661178 2.494341 1.391003 14 C 6.484149 6.309430 4.808879 3.776754 2.409594 15 C 7.142338 6.626777 5.027507 4.283443 2.780165 16 C 6.645437 5.816812 4.206911 3.793013 2.405381 17 C 5.328159 4.435479 2.826098 2.522707 1.392054 18 C 5.099738 4.602199 5.295774 5.587471 6.764374 19 O 5.314781 3.935443 3.831640 4.384262 5.073089 20 C 3.554857 3.254619 2.539339 1.784417 2.647033 21 N 3.944562 3.527253 3.204394 2.821330 3.728878 22 C 5.681187 4.159388 3.564705 4.112393 4.422955 23 H 2.514257 2.865537 2.114289 1.096360 2.167696 24 H 2.153528 2.835766 3.291443 3.670678 4.665387 25 H 3.380659 4.878043 5.338874 5.210131 6.133809 26 H 3.844850 5.654834 6.256905 5.855289 6.944143 27 H 3.374460 4.946455 5.676597 5.278989 6.565782 28 H 2.143521 2.947890 3.821583 3.783323 5.237563 29 H 4.841769 5.158459 3.987619 2.683988 2.147913 30 H 7.176995 7.197771 5.761089 4.638381 3.390654 31 H 8.217503 7.691600 6.086815 5.367336 3.864205 32 H 7.437930 6.419254 4.852883 4.664219 3.386862 33 H 5.198526 3.981876 2.484653 2.714992 2.137592 34 H 6.033515 5.531108 6.027081 6.186057 7.225775 35 H 5.518753 4.888351 5.772641 6.274452 7.484532 36 H 4.765097 4.669046 5.490903 5.653263 6.931538 37 H 5.605871 4.285575 3.358086 3.552291 3.632424 38 H 5.343879 3.664187 3.067688 3.903339 4.229368 39 H 6.766871 5.205816 4.601849 5.133430 5.269428 6 7 8 9 10 6 Al 0.000000 7 O 1.837654 0.000000 8 C 5.469221 3.888847 0.000000 9 C 6.464980 4.997303 1.388327 0.000000 10 C 6.386158 5.144062 2.406263 1.390862 0.000000 11 C 5.285592 4.259101 2.784391 2.411223 1.389695 12 C 3.999910 2.874715 2.422416 2.790712 2.410078 13 C 6.042537 5.817672 5.254506 5.822630 6.227616 14 C 7.158247 7.063828 6.540830 7.081650 7.528637 15 C 7.376089 7.367998 7.255309 7.979627 8.540195 16 C 6.549650 6.529524 6.873880 7.801272 8.438720 17 C 5.309965 5.156905 5.663425 6.679137 7.302151 18 C 1.939240 3.053045 6.486630 7.258938 6.873869 19 O 1.714228 2.948133 6.524170 7.675018 7.799456 20 C 2.868925 3.117471 4.544890 5.341003 5.324340 21 N 2.005628 2.836876 5.143215 5.942226 5.766778 22 C 2.848130 3.666668 6.713399 7.932352 8.236718 23 H 4.442718 3.688585 2.867622 3.587404 3.948148 24 H 5.898345 4.252008 1.085127 2.152398 3.393208 25 H 7.484603 5.971309 2.143853 1.083556 2.151188 26 H 7.366190 6.191923 3.387288 2.146819 1.083789 27 H 5.601071 4.848878 3.868010 3.393487 2.149116 28 H 3.183400 2.427042 3.398601 3.873181 3.397451 29 H 6.175422 5.878129 4.911622 5.249820 5.503139 30 H 8.024744 7.945904 7.147756 7.512447 7.881645 31 H 8.370036 8.425696 8.288361 8.976519 9.545641 32 H 7.040927 7.088262 7.686946 8.692292 9.383424 33 H 4.828179 4.642288 5.641616 6.806216 7.474052 34 H 2.556878 4.010263 7.423727 8.157883 7.700519 35 H 2.541732 3.330618 6.869374 7.695149 7.383195 36 H 2.561838 3.225456 6.121950 6.716442 6.165864 37 H 3.115743 3.958181 6.582699 7.721895 7.993167 38 H 3.262574 3.509954 6.237712 7.536141 8.010727 39 H 3.706798 4.669662 7.788575 9.020996 9.330473 11 12 13 14 15 11 C 0.000000 12 C 1.389784 0.000000 13 C 6.120341 5.588321 0.000000 14 C 7.479869 6.975919 1.387736 0.000000 15 C 8.442614 7.767324 2.403509 1.389911 0.000000 16 C 8.250322 7.384764 2.775112 2.407566 1.390381 17 C 7.042185 6.092135 2.409347 2.784936 2.410330 18 C 5.588046 4.529274 7.676371 8.834731 9.168089 19 O 6.817952 5.485858 6.258462 7.146465 7.038909 20 C 4.512831 3.533712 3.344911 4.527238 5.063403 21 N 4.733339 3.675889 4.469834 5.584697 6.028885 22 C 7.415900 6.092627 5.656863 6.356453 6.029665 23 H 3.703746 3.017683 2.631894 4.010425 4.798284 24 H 3.869493 3.402905 5.286254 6.467076 7.037812 25 H 3.393916 3.874252 6.261636 7.416945 8.322289 26 H 2.146529 3.390749 6.921476 8.163814 9.260948 27 H 1.083620 2.143166 6.745615 8.080144 9.096716 28 H 2.158069 1.082660 5.872562 7.239314 7.957406 29 H 5.445231 5.125699 1.085946 2.147371 3.388333 30 H 7.909809 7.570361 2.144999 1.083842 2.150375 31 H 9.482072 8.839203 3.385761 2.147011 1.084054 32 H 9.175923 8.234821 3.859043 3.390168 2.148706 33 H 7.141090 6.045432 3.383562 3.867747 3.399806 34 H 6.375352 5.393692 8.065946 9.139792 9.445286 35 H 6.148884 5.067290 8.492839 9.657750 9.917181 36 H 4.828775 3.948256 7.722991 8.953412 9.441461 37 H 7.207422 5.969743 4.757119 5.390407 5.102304 38 H 7.331216 5.988229 5.570599 6.289338 5.908803 39 H 8.491944 7.167026 6.455958 6.995956 6.501717 16 17 18 19 20 16 C 0.000000 17 C 1.389246 0.000000 18 C 8.425906 7.204237 0.000000 19 O 6.015910 4.930887 3.190250 0.000000 20 C 4.637240 3.496968 4.347525 3.581988 0.000000 21 N 5.508719 4.378614 3.296859 2.931151 1.162326 22 C 4.896679 3.949401 4.540220 1.395705 3.676329 23 H 4.559222 3.412966 5.888651 5.220138 2.218417 24 H 6.578520 5.421095 7.099708 6.717448 4.991091 25 H 8.221325 7.195750 8.329370 8.620192 6.244212 26 H 9.276116 8.204427 7.729106 8.819907 6.221017 27 H 8.965849 7.786033 5.586043 7.226144 4.945694 28 H 7.503728 6.197149 3.489348 4.798867 3.241145 29 H 3.861038 3.392191 7.635636 6.667351 3.361846 30 H 3.391527 3.868770 9.613300 8.104670 5.281988 31 H 2.149550 3.392509 10.155236 7.936267 6.088409 32 H 1.083932 2.144126 8.938359 6.261953 5.451375 33 H 2.160560 1.083004 6.764885 4.249554 3.620116 34 H 8.746780 7.620372 1.094237 3.465769 4.742696 35 H 9.074681 7.824998 1.094598 3.500593 5.221467 36 H 8.811987 7.560626 1.095004 4.083967 4.430126 37 H 4.081232 3.203231 4.880072 2.079083 3.041095 38 H 4.668927 3.645514 5.046214 2.072229 3.943042 39 H 5.332068 4.603728 5.176930 2.043879 4.662408 21 22 23 24 25 21 N 0.000000 22 C 3.408528 0.000000 23 H 3.240667 5.118982 0.000000 24 H 5.670782 6.729685 3.202790 0.000000 25 H 6.928412 8.784545 4.308496 2.476852 0.000000 26 H 6.661845 9.272740 4.838739 4.287886 2.476075 27 H 5.003603 7.941588 4.478698 4.953110 4.289545 28 H 3.047040 5.587752 3.446502 4.289261 4.956680 29 H 4.478368 6.266783 2.384698 5.114296 5.685475 30 H 6.328935 7.366371 4.688002 7.127564 7.771254 31 H 7.018080 6.860472 5.861842 8.036405 9.264407 32 H 6.211367 5.002748 5.511587 7.309629 9.101647 33 H 4.311626 3.185427 3.736168 5.337348 7.373416 34 H 3.598997 4.789091 6.533296 8.052214 9.235509 35 H 4.232439 4.881892 6.606241 7.411926 8.741667 36 H 3.467807 5.363061 5.748294 6.863950 7.795016 37 H 2.967821 1.100949 4.578393 6.638606 8.554680 38 H 3.899009 1.098666 4.923664 6.101014 8.315289 39 H 4.335989 1.095426 6.164366 7.763267 9.862186 26 27 28 29 30 26 H 0.000000 27 H 2.474451 0.000000 28 H 4.293096 2.483941 0.000000 29 H 6.097419 6.000933 5.485935 0.000000 30 H 8.397304 8.440895 7.875118 2.471033 0.000000 31 H 10.228105 10.118682 9.027108 4.283269 2.476380 32 H 10.252466 9.908989 8.306971 4.944968 4.287749 33 H 8.448570 7.916144 6.074992 4.275744 4.951540 34 H 8.510998 6.262460 4.327742 8.041446 9.881377 35 H 8.252053 6.193233 4.094188 8.498470 10.484495 36 H 6.940962 4.690812 2.881682 7.530018 9.658798 37 H 8.990053 7.714426 5.521956 5.394968 6.370099 38 H 9.073571 7.983052 5.640739 6.228334 7.346777 39 H 10.365150 8.987924 6.619700 7.140601 7.997317 31 32 33 34 35 31 H 0.000000 32 H 2.476812 0.000000 33 H 4.298172 2.489721 0.000000 34 H 10.381205 9.228518 7.226966 0.000000 35 H 10.908777 9.514414 7.265669 1.762148 0.000000 36 H 10.455124 9.426970 7.225384 1.765378 1.761397 37 H 5.932862 4.302199 2.675314 5.059540 5.425615 38 H 6.762214 4.729922 2.693560 5.484568 5.274406 39 H 7.216805 5.238482 3.826862 5.267814 5.426314 36 37 38 39 36 H 0.000000 37 H 5.580769 0.000000 38 H 5.796566 1.770960 0.000000 39 H 6.101279 1.772519 1.776165 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2860028 0.2190881 0.1462113 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2062.8387305331 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2062.8076105314 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.44789608 A.U. after 11 cycles Convg = 0.8030D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.15624345D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000315253 0.000432229 -0.000198061 2 16 -0.004188610 0.001471669 0.000273593 3 7 0.001937879 -0.001385892 -0.001017303 4 6 0.003080320 0.008042638 0.012244291 5 6 0.000621055 0.001430630 0.002704922 6 13 0.002377721 -0.000284865 -0.003683519 7 8 0.002058881 0.000650482 0.002460485 8 6 -0.000079342 0.000256530 0.000164275 9 6 -0.000033705 0.000147348 0.000023421 10 6 0.000002293 -0.000093224 0.000044868 11 6 0.000057171 -0.000131135 0.000063786 12 6 0.000358298 -0.000084190 -0.000143046 13 6 -0.000180537 0.000290024 0.000828941 14 6 -0.000326373 -0.000204525 -0.000171137 15 6 -0.000006873 -0.000103837 -0.000233763 16 6 0.000576767 -0.000442363 -0.000244264 17 6 0.000840266 0.000088798 0.000817544 18 6 -0.000556847 -0.000084204 0.001073565 19 8 -0.000634829 -0.000549685 0.001615216 20 6 0.000012242 -0.002691488 -0.017073247 21 7 -0.005908903 -0.006845249 0.000442396 22 6 -0.000150211 0.000073905 -0.000156659 23 1 -0.000214682 0.000125638 0.000231410 24 1 -0.000034985 0.000033405 0.000029892 25 1 -0.000010505 0.000014106 -0.000003383 26 1 -0.000001924 -0.000012915 -0.000002979 27 1 0.000014408 -0.000016239 0.000002274 28 1 0.000116031 -0.000002385 -0.000052903 29 1 -0.000063635 -0.000024133 0.000068118 30 1 -0.000039861 -0.000059565 -0.000066215 31 1 -0.000004516 -0.000005368 -0.000057382 32 1 0.000074391 -0.000063535 -0.000077255 33 1 0.000100367 0.000000946 0.000081079 34 1 0.000022403 0.000033133 0.000061315 35 1 -0.000113202 -0.000054616 -0.000004559 36 1 -0.000011148 -0.000002889 0.000036777 37 1 -0.000089208 0.000041770 -0.000047946 38 1 0.000049977 -0.000014016 0.000003298 39 1 0.000034170 0.000023063 -0.000037847 ------------------------------------------------------------------- Cartesian Forces: Max 0.017073247 RMS 0.002410431 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17246 NET REACTION COORDINATE UP TO THIS POINT = 1.03093 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.882852 -1.393394 -0.627175 2 16 0 1.105782 -0.000392 -1.488356 3 7 0 -0.463487 -0.074810 -1.130240 4 6 0 -0.914513 -0.624466 0.051900 5 6 0 -2.413520 -0.755413 0.127775 6 13 0 1.306242 2.561578 0.408057 7 8 0 1.776335 1.209509 -0.740111 8 6 0 1.702677 -2.653088 -1.189208 9 6 0 2.239229 -3.762810 -0.550305 10 6 0 2.943548 -3.606542 0.638828 11 6 0 3.117427 -2.342169 1.188669 12 6 0 2.587839 -1.224374 0.554933 13 6 0 -2.963904 -1.671174 1.018239 14 6 0 -4.341262 -1.775614 1.152562 15 6 0 -5.173769 -0.964036 0.391089 16 6 0 -4.625781 -0.059246 -0.511277 17 6 0 -3.247097 0.043814 -0.649767 18 6 0 2.929383 3.242696 1.221281 19 8 0 0.133039 3.611783 -0.268941 20 6 0 -0.412451 0.462172 1.333768 21 7 0 0.231646 1.381371 1.635480 22 6 0 -1.166331 3.398961 -0.732159 23 1 0 -0.412078 -1.535708 0.399195 24 1 0 1.149870 -2.765551 -2.116155 25 1 0 2.109831 -4.747843 -0.982852 26 1 0 3.364048 -4.473814 1.134438 27 1 0 3.669698 -2.221806 2.113217 28 1 0 2.730695 -0.231261 0.961754 29 1 0 -2.311380 -2.296512 1.620336 30 1 0 -4.763693 -2.487815 1.851885 31 1 0 -6.249703 -1.040374 0.499290 32 1 0 -5.274198 0.569447 -1.110646 33 1 0 -2.801728 0.737691 -1.351964 34 1 0 2.717640 3.967657 2.012979 35 1 0 3.549677 3.749202 0.475002 36 1 0 3.538885 2.445262 1.658914 37 1 0 -1.771468 2.815566 -0.021135 38 1 0 -1.175215 2.857703 -1.688094 39 1 0 -1.666992 4.361790 -0.881051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.812711 0.000000 3 N 2.738073 1.611332 0.000000 4 C 2.979537 2.615998 1.379493 0.000000 5 C 4.408603 3.945557 2.418357 1.506628 0.000000 6 Al 4.128678 3.193783 3.528291 3.899933 4.991755 7 O 2.607529 1.572696 2.611222 3.351329 4.708400 8 C 1.391105 2.735428 3.367976 3.536288 4.720030 9 C 2.397300 4.039855 4.608942 4.489759 5.581425 10 C 2.761497 4.572375 5.216381 4.911404 6.090016 11 C 2.391995 4.086208 4.831274 4.527613 5.851040 12 C 1.386707 2.805290 3.670409 3.588788 5.041427 13 C 5.125972 5.063287 3.662844 2.495879 1.390851 14 C 6.484839 6.308418 4.810515 3.778784 2.409810 15 C 7.142626 6.625231 5.029107 4.286213 2.780617 16 C 6.644974 5.814548 4.208093 3.796071 2.405647 17 C 5.327518 4.433141 2.827262 2.525843 1.392187 18 C 5.099544 4.602746 5.295948 5.576552 6.762192 19 O 5.314318 3.934592 3.832577 4.375627 5.070971 20 C 3.543563 3.237804 2.522358 1.753863 2.634618 21 N 3.942767 3.525866 3.202012 2.800855 3.719667 22 C 5.681127 4.158117 3.566447 4.106839 4.421967 23 H 2.518013 2.867741 2.115665 1.097003 2.165248 24 H 2.153402 2.835874 3.288622 3.680541 4.666221 25 H 3.380881 4.878723 5.336753 5.217241 6.134631 26 H 3.845285 5.655998 6.255400 5.856232 6.944074 27 H 3.374735 4.947693 5.675634 5.274041 6.564894 28 H 2.143383 2.949014 3.821481 3.777563 5.237672 29 H 4.843399 5.158791 3.989529 2.684580 2.147826 30 H 7.177747 7.196889 5.762589 4.639849 3.390735 31 H 8.217785 7.689958 6.088348 5.370046 3.864651 32 H 7.437059 6.416504 4.853699 4.667312 3.387096 33 H 5.197319 3.978945 2.485294 2.718067 2.137684 34 H 6.033917 5.531984 6.028345 6.174622 7.224278 35 H 5.517191 4.887418 5.771080 6.263943 7.481434 36 H 4.764864 4.669745 5.490822 5.642559 6.929634 37 H 5.606842 4.284965 3.360834 3.545917 3.631294 38 H 5.343140 3.662178 3.068776 3.901416 4.229112 39 H 6.766682 5.204395 4.603688 5.128292 5.268853 6 7 8 9 10 6 Al 0.000000 7 O 1.835038 0.000000 8 C 5.468195 3.889315 0.000000 9 C 6.464272 4.997425 1.388369 0.000000 10 C 6.385901 5.143755 2.406356 1.390872 0.000000 11 C 5.285498 4.258303 2.784328 2.411116 1.389675 12 C 3.999687 2.873929 2.422140 2.790473 2.410040 13 C 6.043398 5.818934 5.254898 5.823046 6.227968 14 C 7.159596 7.065278 6.540874 7.081777 7.528922 15 C 7.377044 7.369386 7.255049 7.979467 8.540202 16 C 6.550022 6.530635 6.872917 7.800402 8.438057 17 C 5.309522 5.157700 5.662556 6.678327 7.301347 18 C 1.939031 3.051299 6.486565 7.258922 6.873974 19 O 1.713961 2.948448 6.523746 7.674623 7.799182 20 C 2.866766 3.106488 4.532551 5.332130 5.319785 21 N 2.013507 2.838844 5.140005 5.938910 5.764287 22 C 2.848670 3.667839 6.713226 7.932331 8.236977 23 H 4.443023 3.690987 2.871193 3.590399 3.950444 24 H 5.896982 4.252888 1.085115 2.152467 3.393299 25 H 7.483851 5.971616 2.143912 1.083573 2.151162 26 H 7.366066 6.191521 3.387407 2.146883 1.083794 27 H 5.601273 4.847704 3.867969 3.393418 2.149095 28 H 3.183645 2.425484 3.398338 3.872945 3.397368 29 H 6.177204 5.879907 4.912569 5.250691 5.503981 30 H 8.026525 7.947365 7.147692 7.512459 7.881917 31 H 8.371062 8.427062 8.288077 8.976373 9.545709 32 H 7.041110 7.089217 7.685551 8.691031 9.382478 33 H 4.826971 4.642804 5.640349 6.805029 7.472872 34 H 2.558296 4.009107 7.424177 8.158396 7.701157 35 H 2.539279 3.327354 6.868065 7.694080 7.382493 36 H 2.561810 3.223196 6.121815 6.716391 6.165982 37 H 3.117854 3.960208 6.583332 7.722742 7.994398 38 H 3.261773 3.510963 6.236983 7.535528 8.010321 39 H 3.707113 4.670464 7.788334 9.020925 9.330672 11 12 13 14 15 11 C 0.000000 12 C 1.389803 0.000000 13 C 6.120610 5.588930 0.000000 14 C 7.480262 6.976637 1.387827 0.000000 15 C 8.442707 7.767701 2.403511 1.389809 0.000000 16 C 8.249777 7.384487 2.774810 2.407329 1.390396 17 C 7.041301 6.091476 2.409072 2.784942 2.410644 18 C 5.588126 4.529391 7.675818 8.834615 9.167708 19 O 6.817680 5.485730 6.257598 7.145914 7.038179 20 C 4.510590 3.528847 3.340754 4.525050 5.058938 21 N 4.732032 3.675477 4.462125 5.577746 6.022288 22 C 7.416249 6.093080 5.656981 6.356775 6.029676 23 H 3.705544 3.020048 2.629331 4.007942 4.795891 24 H 3.869418 3.402601 5.286324 6.466607 7.037054 25 H 3.393820 3.874030 6.262032 7.416922 8.322003 26 H 2.146548 3.390750 6.921797 8.164093 9.260962 27 H 1.083642 2.143254 6.745876 8.080682 9.096956 28 H 2.158005 1.082674 5.874096 7.241133 7.958842 29 H 5.446133 5.127077 1.085981 2.147223 3.388187 30 H 7.910317 7.571221 2.145019 1.083850 2.150346 31 H 9.482248 8.839633 3.385808 2.146973 1.084052 32 H 9.175169 8.234293 3.858755 3.389954 2.148689 33 H 7.139800 6.044286 3.383312 3.867754 3.400101 34 H 6.375988 5.394435 8.066342 9.140765 9.445976 35 H 6.148250 5.066358 8.491309 9.656583 9.915652 36 H 4.828898 3.948352 7.722809 8.953709 9.441453 37 H 7.208825 5.971309 4.757420 5.390764 5.102056 38 H 7.330840 5.987912 5.570851 6.289738 5.909071 39 H 8.492201 7.167347 6.456466 6.996787 6.502327 16 17 18 19 20 16 C 0.000000 17 C 1.389450 0.000000 18 C 8.425264 7.202955 0.000000 19 O 6.015110 4.929579 3.190067 0.000000 20 C 4.629062 3.484917 4.348772 3.575792 0.000000 21 N 5.502594 4.371849 3.303615 2.934499 1.162247 22 C 4.896507 3.948846 4.540398 1.395789 3.668940 23 H 4.556774 3.410651 5.888491 5.219217 2.205664 24 H 6.577071 5.419976 7.099590 6.716885 4.976043 25 H 8.220329 7.194971 8.329381 8.619787 6.234813 26 H 9.275460 8.203633 7.729230 8.819625 6.218170 27 H 8.965468 7.785189 5.586090 7.225884 4.947244 28 H 7.504476 6.197311 3.489299 4.799106 3.240156 29 H 3.860775 3.392058 7.635946 6.667271 3.361308 30 H 3.391386 3.868781 9.613523 8.104380 5.282440 31 H 2.149646 3.392851 10.154879 7.935499 6.085023 32 H 1.083947 2.144257 8.937722 6.261189 5.442725 33 H 2.160795 1.083006 6.763303 4.248082 3.605234 34 H 8.747209 7.620029 1.094161 3.466118 4.748392 35 H 9.072769 7.822477 1.094645 3.499393 5.219244 36 H 8.811587 7.559531 1.094951 4.083772 4.432992 37 H 4.080673 3.202385 4.880987 2.079066 3.036635 38 H 4.669036 3.645379 5.045830 2.072235 3.930906 39 H 5.332610 4.603818 5.176759 2.043844 4.656857 21 22 23 24 25 21 N 0.000000 22 C 3.410385 0.000000 23 H 3.232976 5.118576 0.000000 24 H 5.666998 6.729149 3.206116 0.000000 25 H 6.924631 8.784447 4.311368 2.476971 0.000000 26 H 6.659292 9.273031 4.840680 4.288019 2.476100 27 H 5.003131 7.942063 4.479899 4.953058 4.289486 28 H 3.049547 5.588799 3.448924 4.288958 4.956458 29 H 4.471469 6.267678 2.382721 5.114842 5.686187 30 H 6.322249 7.366982 4.685442 7.126900 7.771023 31 H 7.011681 6.860382 5.859457 8.035575 9.264118 32 H 6.206025 5.002397 5.509220 7.307661 9.100209 33 H 4.305869 3.184500 3.734344 5.335899 7.372296 34 H 3.607152 4.790035 6.533488 8.052561 9.236037 35 H 4.238239 4.880639 6.605417 7.410478 8.740611 36 H 3.474226 5.363379 5.748489 6.863753 7.794991 37 H 2.968797 1.100953 4.578013 6.638689 8.555381 38 H 3.899354 1.098568 4.923537 6.100020 8.314639 39 H 4.338278 1.095386 6.163954 7.762679 9.862058 26 27 28 29 30 26 H 0.000000 27 H 2.474463 0.000000 28 H 4.293042 2.483920 0.000000 29 H 6.098133 6.001817 5.488307 0.000000 30 H 8.397565 8.441631 7.877196 2.470637 0.000000 31 H 10.228203 10.119044 9.028626 4.283108 2.476454 32 H 10.251545 9.908464 8.307484 4.944722 4.287663 33 H 8.447412 7.914888 6.074526 4.275676 4.951550 34 H 8.511645 6.263059 4.328528 8.042700 9.882783 35 H 8.251503 6.192826 4.092890 8.497908 10.483716 36 H 6.941127 4.690951 2.881489 7.530704 9.659466 37 H 8.991326 7.716013 5.524373 5.396228 6.370829 38 H 9.073188 7.982766 5.640880 6.229166 7.347325 39 H 10.365397 8.988306 6.620552 7.141790 7.998474 31 32 33 34 35 31 H 0.000000 32 H 2.476898 0.000000 33 H 4.298510 2.489910 0.000000 34 H 10.381950 9.228995 7.226268 0.000000 35 H 10.907268 9.512408 7.262737 1.762209 0.000000 36 H 10.455183 9.426536 7.223888 1.765642 1.761257 37 H 5.932428 4.301303 2.673969 5.061326 5.425165 38 H 6.762402 4.729823 2.693135 5.484912 5.272415 39 H 7.217338 5.238943 3.826680 5.268373 5.424738 36 37 38 39 36 H 0.000000 37 H 5.582073 0.000000 38 H 5.796146 1.770889 0.000000 39 H 6.101284 1.772338 1.776357 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2861741 0.2191609 0.1462403 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2063.3281280494 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2063.2970050460 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.44924459 A.U. after 11 cycles Convg = 0.7686D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.17700494D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000367760 0.000500843 -0.000222784 2 16 -0.004691594 0.001725582 0.000303643 3 7 0.002128684 -0.001601033 -0.001171137 4 6 0.003379208 0.009063569 0.013729165 5 6 0.000735280 0.001686536 0.003180444 6 13 0.002737560 -0.000328379 -0.004217231 7 8 0.002412238 0.000720087 0.002787937 8 6 -0.000095896 0.000302916 0.000190646 9 6 -0.000046189 0.000174661 0.000026861 10 6 -0.000001546 -0.000106071 0.000051710 11 6 0.000063794 -0.000151938 0.000075107 12 6 0.000415698 -0.000088966 -0.000158279 13 6 -0.000202933 0.000332985 0.000987674 14 6 -0.000372788 -0.000242888 -0.000202146 15 6 0.000005403 -0.000117948 -0.000273927 16 6 0.000690340 -0.000505973 -0.000286122 17 6 0.000982231 0.000124938 0.000975798 18 6 -0.000641172 -0.000089544 0.001242556 19 8 -0.000737383 -0.000633413 0.001862348 20 6 0.000020626 -0.002989574 -0.019333976 21 7 -0.006804277 -0.007890627 0.000397105 22 6 -0.000164411 0.000076872 -0.000179778 23 1 -0.000230275 0.000158308 0.000303765 24 1 -0.000040155 0.000038192 0.000034213 25 1 -0.000013036 0.000017122 -0.000004263 26 1 -0.000002678 -0.000015282 -0.000003327 27 1 0.000015170 -0.000018544 0.000002685 28 1 0.000131420 -0.000003430 -0.000058190 29 1 -0.000073105 -0.000025844 0.000083633 30 1 -0.000046681 -0.000069584 -0.000076824 31 1 -0.000003475 -0.000005442 -0.000067357 32 1 0.000088250 -0.000073301 -0.000090720 33 1 0.000115780 0.000004372 0.000096760 34 1 0.000024510 0.000037862 0.000071220 35 1 -0.000128001 -0.000060961 -0.000002734 36 1 -0.000014061 -0.000003042 0.000043088 37 1 -0.000102278 0.000050023 -0.000053569 38 1 0.000057882 -0.000018800 0.000004181 39 1 0.000040098 0.000025715 -0.000048175 ------------------------------------------------------------------- Cartesian Forces: Max 0.019333976 RMS 0.002729841 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17246 NET REACTION COORDINATE UP TO THIS POINT = 1.20339 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.883195 -1.392928 -0.627381 2 16 0 1.104170 0.000211 -1.488251 3 7 0 -0.461833 -0.076089 -1.131184 4 6 0 -0.911452 -0.616112 0.064462 5 6 0 -2.412854 -0.753833 0.130748 6 13 0 1.307366 2.561438 0.406327 7 8 0 1.778027 1.210002 -0.738185 8 6 0 1.702587 -2.652803 -1.189030 9 6 0 2.239183 -3.762645 -0.550281 10 6 0 2.943545 -3.606640 0.638875 11 6 0 3.117485 -2.342310 1.188739 12 6 0 2.588227 -1.224454 0.554787 13 6 0 -2.964087 -1.670858 1.019171 14 6 0 -4.341606 -1.775843 1.152373 15 6 0 -5.173756 -0.964145 0.390830 16 6 0 -4.625129 -0.059715 -0.511543 17 6 0 -3.246175 0.043940 -0.648838 18 6 0 2.928786 3.242615 1.222437 19 8 0 0.132526 3.611341 -0.267642 20 6 0 -0.412705 0.459085 1.315928 21 7 0 0.226481 1.375430 1.635794 22 6 0 -1.166484 3.399028 -0.732329 23 1 0 -0.414345 -1.534372 0.402823 24 1 0 1.149420 -2.765118 -2.115768 25 1 0 2.109679 -4.747650 -0.982902 26 1 0 3.364014 -4.473984 1.134400 27 1 0 3.669866 -2.222016 2.113255 28 1 0 2.732167 -0.231286 0.961121 29 1 0 -2.312178 -2.296828 1.621327 30 1 0 -4.764225 -2.488607 1.851020 31 1 0 -6.249741 -1.040438 0.498522 32 1 0 -5.273200 0.568626 -1.111681 33 1 0 -2.800420 0.737748 -1.350862 34 1 0 2.717903 3.968084 2.013792 35 1 0 3.548247 3.748524 0.474989 36 1 0 3.538724 2.445225 1.659409 37 1 0 -1.772618 2.816134 -0.021737 38 1 0 -1.174560 2.857491 -1.688010 39 1 0 -1.666533 4.362073 -0.881603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.813509 0.000000 3 N 2.736246 1.608007 0.000000 4 C 2.981970 2.617920 1.386849 0.000000 5 C 4.408995 3.944515 2.420390 1.509161 0.000000 6 Al 4.127608 3.192272 3.528535 3.890611 4.990692 7 O 2.607409 1.574889 2.612557 3.348467 4.709052 8 C 1.391171 2.736078 3.365637 3.542958 4.720673 9 C 2.397547 4.040684 4.606911 4.495006 5.581953 10 C 2.761932 4.573548 5.214835 4.912658 6.089968 11 C 2.392298 4.087434 4.830044 4.525052 5.850406 12 C 1.386714 2.806463 3.669347 3.585841 5.041042 13 C 5.126844 5.062643 3.664504 2.497452 1.390715 14 C 6.485545 6.307435 4.812113 3.780804 2.410043 15 C 7.142910 6.623691 5.030644 4.288924 2.781088 16 C 6.644483 5.812265 4.209187 3.799046 2.405930 17 C 5.326864 4.430804 2.828360 2.528911 1.392343 18 C 5.099348 4.603285 5.296191 5.565799 6.759919 19 O 5.313846 3.933731 3.833551 4.367098 5.068769 20 C 3.532359 3.221008 2.505431 1.723649 2.622293 21 N 3.940872 3.524376 3.199508 2.780327 3.710123 22 C 5.681056 4.156831 3.568201 4.101374 4.420927 23 H 2.521907 2.870016 2.117078 1.097636 2.162707 24 H 2.153283 2.835996 3.285790 3.690369 4.667108 25 H 3.381102 4.879407 5.334617 5.224348 6.135478 26 H 3.845725 5.657173 6.253915 5.857265 6.943993 27 H 3.375006 4.948932 5.674709 5.269246 6.563945 28 H 2.143246 2.950150 3.821448 3.772009 5.237730 29 H 4.845088 5.159196 3.991463 2.685269 2.147742 30 H 7.178522 7.196042 5.764057 4.641324 3.390829 31 H 8.218063 7.688318 6.089810 5.372689 3.865114 32 H 7.436143 6.413716 4.854409 4.670306 3.387345 33 H 5.196100 3.976011 2.485875 2.721080 2.137800 34 H 6.034317 5.532852 6.029671 6.163356 7.222674 35 H 5.515627 4.886478 5.769593 6.253599 7.478265 36 H 4.764620 4.670429 5.490801 5.632026 6.927630 37 H 5.607850 4.284390 3.363627 3.539682 3.630126 38 H 5.342365 3.660132 3.069842 3.899526 4.228820 39 H 6.766479 5.202947 4.605527 5.123233 5.268239 6 7 8 9 10 6 Al 0.000000 7 O 1.832433 0.000000 8 C 5.467146 3.889758 0.000000 9 C 6.463545 4.997519 1.388411 0.000000 10 C 6.385636 5.143420 2.406454 1.390883 0.000000 11 C 5.285400 4.257476 2.784265 2.411007 1.389653 12 C 3.999453 2.873113 2.421867 2.790236 2.410007 13 C 6.044272 5.820249 5.255304 5.823468 6.228322 14 C 7.160969 7.066780 6.540909 7.081892 7.529204 15 C 7.378002 7.370812 7.254764 7.979283 8.540192 16 C 6.550377 6.531765 6.871905 7.799485 8.437355 17 C 5.309040 5.158516 5.661666 6.677496 7.300518 18 C 1.938825 3.049558 6.486501 7.258908 6.874086 19 O 1.713704 2.948816 6.523309 7.674214 7.798901 20 C 2.864595 3.095571 4.520301 5.323368 5.315349 21 N 2.021514 2.840852 5.136651 5.935462 5.761711 22 C 2.849215 3.669061 6.713033 7.932293 8.237228 23 H 4.442968 3.693234 2.875115 3.593719 3.952903 24 H 5.895601 4.253759 1.085104 2.152532 3.393391 25 H 7.483076 5.971892 2.143967 1.083590 2.151138 26 H 7.365939 6.191092 3.387531 2.146950 1.083800 27 H 5.601468 4.846495 3.867926 3.393348 2.149074 28 H 3.183891 2.423909 3.398078 3.872708 3.397284 29 H 6.179003 5.881746 4.913569 5.251608 5.504856 30 H 8.028344 7.948884 7.147623 7.512466 7.882196 31 H 8.372090 8.428463 8.287766 8.976204 9.545763 32 H 7.041271 7.090181 7.684087 8.689705 9.381481 33 H 4.825709 4.643336 5.639069 6.803827 7.471673 34 H 2.559728 4.007962 7.424627 8.158910 7.701802 35 H 2.536816 3.324088 6.866762 7.693015 7.381799 36 H 2.561772 3.220914 6.121675 6.716338 6.166101 37 H 3.120002 3.962327 6.583988 7.723616 7.995663 38 H 3.260959 3.512002 6.236209 7.534871 8.009880 39 H 3.707442 4.671308 7.788066 9.020834 9.330866 11 12 13 14 15 11 C 0.000000 12 C 1.389824 0.000000 13 C 6.120876 5.589555 0.000000 14 C 7.480658 6.977372 1.387920 0.000000 15 C 8.442788 7.768077 2.403516 1.389703 0.000000 16 C 8.249199 7.384185 2.774514 2.407092 1.390417 17 C 7.040387 6.090794 2.408809 2.784949 2.410957 18 C 5.588214 4.529508 7.675252 8.834503 9.167311 19 O 6.817404 5.485597 6.256719 7.145352 7.037420 20 C 4.508463 3.524093 3.336806 4.523043 5.054601 21 N 4.730683 3.675026 4.454191 5.570604 6.015489 22 C 7.416593 6.093530 5.657109 6.357106 6.029677 23 H 3.707324 3.022347 2.626728 4.005435 4.793464 24 H 3.869342 3.402304 5.286416 6.466125 7.036269 25 H 3.393723 3.873810 6.262432 7.416880 8.321687 26 H 2.146570 3.390758 6.922113 8.164365 9.260959 27 H 1.083662 2.143337 6.746119 8.081216 9.097177 28 H 2.157940 1.082686 5.875632 7.242962 7.960272 29 H 5.447058 5.128495 1.086010 2.147073 3.388037 30 H 7.910839 7.572110 2.145037 1.083858 2.150315 31 H 9.482416 8.840063 3.385857 2.146933 1.084049 32 H 9.174371 8.233728 3.858474 3.389741 2.148677 33 H 7.138482 6.043116 3.383079 3.867761 3.400390 34 H 6.376633 5.395179 8.066718 9.141739 9.446648 35 H 6.147622 5.065424 8.489778 9.655426 9.914114 36 H 4.829024 3.948441 7.722603 8.953999 9.441420 37 H 7.210264 5.972914 4.757750 5.391148 5.101809 38 H 7.330435 5.987569 5.571103 6.290130 5.909318 39 H 8.492461 7.167669 6.457000 6.997648 6.502945 16 17 18 19 20 16 C 0.000000 17 C 1.389644 0.000000 18 C 8.424590 7.201621 0.000000 19 O 6.014269 4.928213 3.189885 0.000000 20 C 4.620965 3.472924 4.349982 3.569550 0.000000 21 N 5.496255 4.364831 3.310544 2.937890 1.162136 22 C 4.896313 3.948254 4.540574 1.395864 3.661530 23 H 4.554271 3.408272 5.887945 5.217945 2.192632 24 H 6.575573 5.418850 7.099480 6.716314 4.961074 25 H 8.219279 7.194171 8.329393 8.619365 6.225522 26 H 9.274767 8.202814 7.729364 8.819338 6.215442 27 H 8.965046 7.784300 5.586139 7.225614 4.948880 28 H 7.505197 6.197442 3.489260 4.799352 3.239247 29 H 3.860512 3.391931 7.636246 6.667177 3.361001 30 H 3.391248 3.868793 9.613764 8.104090 5.283081 31 H 2.149747 3.393188 10.154505 7.934696 6.081753 32 H 1.083962 2.144377 8.937053 6.260383 5.434123 33 H 2.161011 1.083007 6.761659 4.246536 3.590348 34 H 8.747605 7.619627 1.094084 3.466465 4.754029 35 H 9.070833 7.819917 1.094694 3.498210 5.216965 36 H 8.811144 7.558375 1.094897 4.083569 4.435823 37 H 4.080103 3.201513 4.881912 2.079038 3.032225 38 H 4.669111 3.645207 5.045441 2.072247 3.918727 39 H 5.333146 4.603881 5.176595 2.043810 4.651295 21 22 23 24 25 21 N 0.000000 22 C 3.412229 0.000000 23 H 3.224565 5.117882 0.000000 24 H 5.663053 6.728597 3.209890 0.000000 25 H 6.920702 8.784326 4.314636 2.477078 0.000000 26 H 6.656662 9.273317 4.842780 4.288151 2.476129 27 H 5.002648 7.942529 4.480983 4.953003 4.289428 28 H 3.052079 5.589851 3.451126 4.288664 4.956234 29 H 4.464356 6.268580 2.380727 5.115451 5.686946 30 H 6.315398 7.367611 4.682873 7.126224 7.770775 31 H 7.005088 6.860275 5.857045 8.034714 9.263798 32 H 6.200487 5.002020 5.506795 7.305620 9.098696 33 H 4.299870 3.183511 3.732465 5.334453 7.371164 34 H 3.615511 4.790977 6.533239 8.052913 9.236564 35 H 4.244193 4.879390 6.604266 7.409043 8.739559 36 H 3.480801 5.363686 5.748300 6.863557 7.794962 37 H 2.969753 1.100957 4.577342 6.638799 8.556103 38 H 3.899628 1.098478 4.923208 6.098983 8.313939 39 H 4.340602 1.095348 6.163261 7.762062 9.861901 26 27 28 29 30 26 H 0.000000 27 H 2.474482 0.000000 28 H 4.292988 2.483888 0.000000 29 H 6.098873 6.002702 5.490697 0.000000 30 H 8.397829 8.442377 7.879297 2.470238 0.000000 31 H 10.228287 10.119392 9.030139 4.282945 2.476530 32 H 10.250573 9.907892 8.307964 4.944473 4.287578 33 H 8.446237 7.913590 6.074027 4.275622 4.951560 34 H 8.512302 6.263662 4.329321 8.043933 9.884209 35 H 8.250963 6.192419 4.091601 8.497350 10.482960 36 H 6.941298 4.691089 2.881294 7.531373 9.660144 37 H 8.992633 7.717628 5.526831 5.397515 6.371594 38 H 9.072771 7.982448 5.641007 6.230000 7.347870 39 H 10.365644 8.988691 6.621415 7.143003 7.999671 31 32 33 34 35 31 H 0.000000 32 H 2.476989 0.000000 33 H 4.298835 2.490071 0.000000 34 H 10.382676 9.229443 7.225500 0.000000 35 H 10.905746 9.510373 7.259757 1.762269 0.000000 36 H 10.455217 9.426058 7.222323 1.765908 1.761116 37 H 5.931985 4.300389 2.672571 5.063116 5.424730 38 H 6.762562 4.729684 2.692657 5.485255 5.270428 39 H 7.217871 5.239392 3.826439 5.268949 5.423165 36 37 38 39 36 H 0.000000 37 H 5.583384 0.000000 38 H 5.795708 1.770833 0.000000 39 H 6.101291 1.772160 1.776540 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2863451 0.2192331 0.1462697 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2063.8224856618 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2063.7913595941 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.45074348 A.U. after 11 cycles Convg = 0.7392D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.17893942D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000418151 0.000568114 -0.000246543 2 16 -0.005058526 0.001962974 0.000328698 3 7 0.002235513 -0.001811582 -0.001293361 4 6 0.003545762 0.009816311 0.014796310 5 6 0.000841463 0.001939550 0.003643395 6 13 0.003043835 -0.000379348 -0.004672175 7 8 0.002744019 0.000757793 0.003053068 8 6 -0.000110874 0.000347949 0.000214467 9 6 -0.000059765 0.000201112 0.000028794 10 6 -0.000006666 -0.000116952 0.000057177 11 6 0.000070521 -0.000171340 0.000084004 12 6 0.000472481 -0.000088845 -0.000171908 13 6 -0.000218008 0.000377247 0.001153761 14 6 -0.000413207 -0.000282733 -0.000232808 15 6 0.000022421 -0.000133287 -0.000317156 16 6 0.000805062 -0.000564649 -0.000328060 17 6 0.001119514 0.000170819 0.001139504 18 6 -0.000717532 -0.000091383 0.001398697 19 8 -0.000834346 -0.000709498 0.002087759 20 6 0.000056918 -0.003128250 -0.021138248 21 7 -0.007599367 -0.008815979 0.000297376 22 6 -0.000174664 0.000079500 -0.000198787 23 1 -0.000236806 0.000200540 0.000381568 24 1 -0.000044876 0.000042542 0.000037604 25 1 -0.000015588 0.000019892 -0.000005187 26 1 -0.000004067 -0.000016869 -0.000004107 27 1 0.000015694 -0.000020638 0.000003688 28 1 0.000144899 -0.000004370 -0.000062100 29 1 -0.000081468 -0.000025392 0.000101070 30 1 -0.000052116 -0.000078436 -0.000087956 31 1 -0.000003179 -0.000005907 -0.000077576 32 1 0.000102133 -0.000082858 -0.000104101 33 1 0.000129421 0.000009089 0.000113297 34 1 0.000024410 0.000041928 0.000080968 35 1 -0.000140235 -0.000066056 0.000001368 36 1 -0.000017090 -0.000003973 0.000050568 37 1 -0.000114255 0.000057870 -0.000058718 38 1 0.000064373 -0.000022350 0.000004337 39 1 0.000046049 0.000027464 -0.000058688 ------------------------------------------------------------------- Cartesian Forces: Max 0.021138248 RMS 0.002983146 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17246 NET REACTION COORDINATE UP TO THIS POINT = 1.37585 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.883555 -1.392442 -0.627591 2 16 0 1.102581 0.000842 -1.488146 3 7 0 -0.460249 -0.077421 -1.132143 4 6 0 -0.908522 -0.607860 0.076843 5 6 0 -2.412152 -0.752161 0.133881 6 13 0 1.308512 2.561289 0.404570 7 8 0 1.779795 1.210472 -0.736252 8 6 0 1.702491 -2.652502 -1.188847 9 6 0 2.239129 -3.762470 -0.550257 10 6 0 2.943537 -3.606739 0.638923 11 6 0 3.117545 -2.342455 1.188810 12 6 0 2.588633 -1.224527 0.554641 13 6 0 -2.964268 -1.670526 1.020179 14 6 0 -4.341955 -1.776088 1.152172 15 6 0 -5.173728 -0.964260 0.390551 16 6 0 -4.624429 -0.060197 -0.511824 17 6 0 -3.245209 0.044099 -0.647838 18 6 0 2.928173 3.242539 1.223635 19 8 0 0.131991 3.610886 -0.266304 20 6 0 -0.412916 0.456152 1.298066 21 7 0 0.221177 1.369327 1.636001 22 6 0 -1.166632 3.399093 -0.732501 23 1 0 -0.416554 -1.532598 0.406924 24 1 0 1.148960 -2.764674 -2.115373 25 1 0 2.109512 -4.747442 -0.982959 26 1 0 3.363967 -4.474159 1.134358 27 1 0 3.670025 -2.222231 2.113299 28 1 0 2.733663 -0.231314 0.960500 29 1 0 -2.312997 -2.297107 1.622429 30 1 0 -4.764775 -2.489435 1.850110 31 1 0 -6.249769 -1.040505 0.497703 32 1 0 -5.272132 0.567767 -1.112778 33 1 0 -2.799070 0.737854 -1.349670 34 1 0 2.718135 3.968515 2.014642 35 1 0 3.546812 3.747851 0.475029 36 1 0 3.538537 2.445187 1.659949 37 1 0 -1.773803 2.816736 -0.022345 38 1 0 -1.173890 2.857265 -1.687932 39 1 0 -1.666050 4.362356 -0.882219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.814308 0.000000 3 N 2.734460 1.604774 0.000000 4 C 2.984542 2.619971 1.394261 0.000000 5 C 4.409410 3.943518 2.422399 1.511614 0.000000 6 Al 4.126501 3.190716 3.528851 3.881513 4.989545 7 O 2.607246 1.577076 2.614038 3.345819 4.709722 8 C 1.391239 2.736733 3.363287 3.549637 4.721355 9 C 2.397800 4.041521 4.604868 4.500280 5.582510 10 C 2.762378 4.574733 5.213302 4.914017 6.089916 11 C 2.392607 4.088669 4.828852 4.522666 5.849740 12 C 1.386724 2.807643 3.668348 3.583108 5.040637 13 C 5.127754 5.062057 3.666140 2.499046 1.390594 14 C 6.486272 6.306484 4.813648 3.782797 2.410287 15 C 7.143193 6.622159 5.032094 4.291552 2.781577 16 C 6.643955 5.809955 4.210165 3.801898 2.406225 17 C 5.326189 4.428462 2.829368 2.531861 1.392516 18 C 5.099148 4.603819 5.296530 5.555262 6.757534 19 O 5.313360 3.932857 3.834584 4.358697 5.066457 20 C 3.521254 3.204218 2.488545 1.693851 2.610036 21 N 3.938873 3.522772 3.196881 2.759794 3.700202 22 C 5.680973 4.155531 3.569992 4.096014 4.419824 23 H 2.525939 2.872369 2.118532 1.098238 2.160103 24 H 2.153172 2.836131 3.282929 3.700120 4.668069 25 H 3.381326 4.880094 5.332449 5.231429 6.136370 26 H 3.846175 5.658359 6.252436 5.858393 6.943902 27 H 3.375278 4.950174 5.673823 5.264640 6.562931 28 H 2.143113 2.951304 3.821507 3.766716 5.237747 29 H 4.846860 5.159692 3.993413 2.686064 2.147665 30 H 7.179324 7.195228 5.765466 4.642789 3.390929 31 H 8.218340 7.686680 6.091180 5.375242 3.865594 32 H 7.435166 6.410872 4.854983 4.673156 3.387604 33 H 5.194857 3.973065 2.486378 2.723978 2.137937 34 H 6.034714 5.533712 6.031084 6.152309 7.220933 35 H 5.514055 4.885529 5.768210 6.243458 7.475007 36 H 4.764367 4.671103 5.490867 5.621713 6.925505 37 H 5.608901 4.283855 3.366485 3.533611 3.628901 38 H 5.341564 3.658058 3.070923 3.897684 4.228504 39 H 6.766256 5.201468 4.607389 5.118270 5.267581 6 7 8 9 10 6 Al 0.000000 7 O 1.829833 0.000000 8 C 5.466060 3.890166 0.000000 9 C 6.462790 4.997572 1.388454 0.000000 10 C 6.385358 5.143046 2.406555 1.390896 0.000000 11 C 5.285294 4.256610 2.784198 2.410894 1.389629 12 C 3.999204 2.872254 2.421593 2.790001 2.409978 13 C 6.045153 5.821626 5.255731 5.823902 6.228678 14 C 7.162368 7.068346 6.540933 7.081995 7.529482 15 C 7.378965 7.372288 7.254450 7.979069 8.540162 16 C 6.550706 6.532921 6.870831 7.798508 8.436603 17 C 5.308501 5.159352 5.660750 6.676635 7.299654 18 C 1.938626 3.047823 6.486439 7.258900 6.874208 19 O 1.713455 2.949253 6.522851 7.673789 7.798611 20 C 2.862385 3.084709 4.508150 5.314735 5.311057 21 N 2.029653 2.842906 5.133145 5.931880 5.759049 22 C 2.849770 3.670356 6.712818 7.932238 8.237474 23 H 4.442495 3.695299 2.879414 3.597384 3.955514 24 H 5.894188 4.254611 1.085094 2.152592 3.393483 25 H 7.482271 5.972128 2.144021 1.083606 2.151116 26 H 7.365800 6.190623 3.387657 2.147019 1.083806 27 H 5.601657 4.845241 3.867880 3.393276 2.149054 28 H 3.184139 2.422309 3.397818 3.872469 3.397198 29 H 6.180818 5.883658 4.914643 5.252590 5.505775 30 H 8.030206 7.950470 7.147544 7.512460 7.882475 31 H 8.373123 8.429913 8.287426 8.976007 9.545804 32 H 7.041402 7.091158 7.682532 8.688292 9.380414 33 H 4.824365 4.643884 5.637768 6.802604 7.470443 34 H 2.561182 4.006831 7.425075 8.159428 7.702459 35 H 2.534340 3.320819 6.865459 7.691954 7.381111 36 H 2.561731 3.218613 6.121531 6.716284 6.166225 37 H 3.122206 3.964569 6.584673 7.724523 7.996974 38 H 3.260136 3.513101 6.235398 7.534181 8.009420 39 H 3.707787 4.672207 7.787767 9.020721 9.331057 11 12 13 14 15 11 C 0.000000 12 C 1.389849 0.000000 13 C 6.121142 5.590201 0.000000 14 C 7.481060 6.978132 1.388016 0.000000 15 C 8.442858 7.768457 2.403530 1.389596 0.000000 16 C 8.248577 7.383852 2.774225 2.406855 1.390446 17 C 7.039429 6.090081 2.408557 2.784954 2.411270 18 C 5.588313 4.529627 7.674664 8.834393 9.166897 19 O 6.817123 5.485459 6.255811 7.144771 7.036624 20 C 4.506473 3.519469 3.333073 4.521230 5.050394 21 N 4.729298 3.674544 4.446010 5.563263 6.008475 22 C 7.416940 6.093982 5.657245 6.357450 6.029670 23 H 3.709053 3.024546 2.624109 4.002931 4.791031 24 H 3.869266 3.402013 5.286538 6.465625 7.035448 25 H 3.393622 3.873590 6.262843 7.416816 8.321332 26 H 2.146590 3.390770 6.922424 8.164628 9.260933 27 H 1.083682 2.143417 6.746342 8.081747 9.097379 28 H 2.157871 1.082695 5.877186 7.244822 7.961714 29 H 5.448015 5.129969 1.086031 2.146922 3.387888 30 H 7.911378 7.573034 2.145047 1.083863 2.150282 31 H 9.482578 8.840501 3.385916 2.146897 1.084047 32 H 9.173516 8.233119 3.858199 3.389525 2.148672 33 H 7.137123 6.041911 3.382864 3.867766 3.400671 34 H 6.377293 5.395930 8.067059 9.142712 9.447298 35 H 6.146998 5.064483 8.488236 9.654277 9.912565 36 H 4.829154 3.948522 7.722362 8.954282 9.441359 37 H 7.211757 5.974577 4.758107 5.391561 5.101559 38 H 7.330017 5.987215 5.571374 6.290531 5.909555 39 H 8.492728 7.167995 6.457566 6.998550 6.503583 16 17 18 19 20 16 C 0.000000 17 C 1.389829 0.000000 18 C 8.423876 7.200214 0.000000 19 O 6.013374 4.926766 3.189707 0.000000 20 C 4.612933 3.460956 4.351135 3.563218 0.000000 21 N 5.489680 4.357521 3.317650 2.941310 1.161966 22 C 4.896095 3.947612 4.540750 1.395930 3.654066 23 H 4.551733 3.405846 5.886948 5.216279 2.179282 24 H 6.574008 5.417710 7.099379 6.715731 4.946184 25 H 8.218162 7.193344 8.329409 8.618922 6.216357 26 H 9.274020 8.201957 7.729510 8.819041 6.212859 27 H 8.964576 7.783354 5.586194 7.225334 4.950631 28 H 7.505900 6.197542 3.489231 4.799609 3.238444 29 H 3.860248 3.391810 7.636530 6.667058 3.360945 30 H 3.391110 3.868801 9.614024 8.103792 5.283929 31 H 2.149855 3.393524 10.154116 7.933852 6.078603 32 H 1.083976 2.144484 8.936344 6.259524 5.425551 33 H 2.161205 1.083007 6.759931 4.244893 3.575415 34 H 8.747959 7.619141 1.094006 3.466807 4.759586 35 H 9.068863 7.817299 1.094744 3.497046 5.214606 36 H 8.810650 7.557138 1.094844 4.083363 4.438604 37 H 4.079510 3.200593 4.882863 2.079000 3.027847 38 H 4.669157 3.645005 5.045055 2.072269 3.906483 39 H 5.333683 4.603914 5.176436 2.043773 4.645688 21 22 23 24 25 21 N 0.000000 22 C 3.414055 0.000000 23 H 3.215354 5.116882 0.000000 24 H 5.658936 6.728025 3.214161 0.000000 25 H 6.916619 8.784183 4.318333 2.477174 0.000000 26 H 6.653955 9.273597 4.845026 4.288280 2.476160 27 H 5.002165 7.942992 4.481901 4.952947 4.289370 28 H 3.054659 5.590923 3.453065 4.288379 4.956007 29 H 4.457013 6.269493 2.378744 5.116143 5.687773 30 H 6.308376 7.368262 4.680315 7.125523 7.770501 31 H 6.998296 6.860154 5.854639 8.033810 9.263439 32 H 6.194734 5.001614 5.504332 7.303477 9.097085 33 H 4.293586 3.182443 3.730544 5.333005 7.370015 34 H 3.624078 4.791915 6.532478 8.053270 9.237095 35 H 4.250304 4.878147 6.602730 7.407621 8.738510 36 H 3.487539 5.363989 5.747660 6.863366 7.794933 37 H 2.970698 1.100962 4.576364 6.638934 8.556851 38 H 3.899834 1.098398 4.922690 6.097912 8.313199 39 H 4.342957 1.095312 6.162273 7.761411 9.861715 26 27 28 29 30 26 H 0.000000 27 H 2.474505 0.000000 28 H 4.292930 2.483842 0.000000 29 H 6.099646 6.003591 5.493126 0.000000 30 H 8.398088 8.443134 7.881440 2.469827 0.000000 31 H 10.228354 10.119730 9.031668 4.282783 2.476613 32 H 10.249529 9.907262 8.308416 4.944223 4.287494 33 H 8.445028 7.912234 6.073492 4.275585 4.951564 34 H 8.512975 6.264277 4.330129 8.045131 9.885652 35 H 8.250430 6.192010 4.090311 8.496788 10.482226 36 H 6.941475 4.691227 2.881095 7.532013 9.660831 37 H 8.993987 7.719289 5.529362 5.398834 6.372398 38 H 9.072334 7.982114 5.641142 6.230859 7.348428 39 H 10.365889 8.989082 6.622302 7.144246 8.000923 31 32 33 34 35 31 H 0.000000 32 H 2.477087 0.000000 33 H 4.299148 2.490198 0.000000 34 H 10.383385 9.229854 7.224632 0.000000 35 H 10.904213 9.508303 7.256709 1.762330 0.000000 36 H 10.455228 9.425530 7.220669 1.766181 1.760976 37 H 5.931529 4.299443 2.671089 5.064920 5.424324 38 H 6.762703 4.729502 2.692124 5.485598 5.268451 39 H 7.218419 5.239837 3.826129 5.269534 5.421592 36 37 38 39 36 H 0.000000 37 H 5.584722 0.000000 38 H 5.795264 1.770796 0.000000 39 H 6.101301 1.771986 1.776708 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865163 0.2193048 0.1462996 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2064.3234187041 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2064.2922894801 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.45235266 A.U. after 11 cycles Convg = 0.7171D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.17255800D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000466591 0.000626552 -0.000267571 2 16 -0.005268210 0.002185453 0.000348487 3 7 0.002243586 -0.002019036 -0.001375840 4 6 0.003552243 0.010225276 0.015324758 5 6 0.000935150 0.002183725 0.004079445 6 13 0.003284705 -0.000438523 -0.005031310 7 8 0.003042322 0.000751438 0.003239650 8 6 -0.000124978 0.000392312 0.000233790 9 6 -0.000075042 0.000229213 0.000029781 10 6 -0.000013627 -0.000125957 0.000059854 11 6 0.000077071 -0.000187183 0.000089650 12 6 0.000529953 -0.000083232 -0.000182469 13 6 -0.000227367 0.000423477 0.001327708 14 6 -0.000444771 -0.000322613 -0.000263025 15 6 0.000044449 -0.000150184 -0.000364797 16 6 0.000921329 -0.000616897 -0.000368562 17 6 0.001245895 0.000226998 0.001309556 18 6 -0.000785921 -0.000092971 0.001537633 19 8 -0.000924500 -0.000778915 0.002286353 20 6 0.000107560 -0.003078462 -0.022358071 21 7 -0.008232454 -0.009543283 0.000153610 22 6 -0.000180841 0.000082235 -0.000213736 23 1 -0.000230840 0.000240136 0.000462432 24 1 -0.000048469 0.000045981 0.000041074 25 1 -0.000018492 0.000022877 -0.000006354 26 1 -0.000005647 -0.000018717 -0.000004687 27 1 0.000015265 -0.000021941 0.000004136 28 1 0.000154915 -0.000004571 -0.000064656 29 1 -0.000088435 -0.000021660 0.000119577 30 1 -0.000057262 -0.000087303 -0.000098130 31 1 -0.000001872 -0.000006750 -0.000088394 32 1 0.000116335 -0.000092215 -0.000117149 33 1 0.000141517 0.000015790 0.000129893 34 1 0.000020850 0.000043468 0.000089297 35 1 -0.000147295 -0.000068346 0.000007813 36 1 -0.000021554 -0.000004241 0.000058566 37 1 -0.000123717 0.000064490 -0.000063089 38 1 0.000070291 -0.000025596 0.000004191 39 1 0.000051267 0.000029172 -0.000069415 ------------------------------------------------------------------- Cartesian Forces: Max 0.022358071 RMS 0.003151049 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17246 NET REACTION COORDINATE UP TO THIS POINT = 1.54831 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.883939 -1.391930 -0.627808 2 16 0 1.101013 0.001511 -1.488040 3 7 0 -0.458749 -0.078839 -1.133116 4 6 0 -0.905752 -0.599756 0.088970 5 6 0 -2.411410 -0.750366 0.137224 6 13 0 1.309686 2.561122 0.402772 7 8 0 1.781661 1.210907 -0.734305 8 6 0 1.702388 -2.652178 -1.188658 9 6 0 2.239064 -3.762278 -0.550234 10 6 0 2.943523 -3.606841 0.638970 11 6 0 3.117608 -2.342606 1.188880 12 6 0 2.589069 -1.224590 0.554492 13 6 0 -2.964447 -1.670169 1.021288 14 6 0 -4.342313 -1.776354 1.151956 15 6 0 -5.173682 -0.964385 0.390243 16 6 0 -4.623663 -0.060699 -0.512125 17 6 0 -3.244186 0.044301 -0.646740 18 6 0 2.927533 3.242465 1.224888 19 8 0 0.131426 3.610409 -0.264906 20 6 0 -0.413096 0.453418 1.280152 21 7 0 0.215724 1.363063 1.636095 22 6 0 -1.166779 3.399157 -0.732678 23 1 0 -0.418683 -1.530392 0.411556 24 1 0 1.148482 -2.764216 -2.114965 25 1 0 2.109320 -4.747211 -0.983025 26 1 0 3.363905 -4.474345 1.134311 27 1 0 3.670173 -2.222449 2.113349 28 1 0 2.735190 -0.231341 0.959886 29 1 0 -2.313843 -2.297333 1.623674 30 1 0 -4.765353 -2.490317 1.849137 31 1 0 -6.249782 -1.040581 0.496803 32 1 0 -5.270968 0.566853 -1.113961 33 1 0 -2.797659 0.738021 -1.348360 34 1 0 2.718304 3.968938 2.015542 35 1 0 3.545376 3.747188 0.475150 36 1 0 3.538310 2.445146 1.660551 37 1 0 -1.775031 2.817375 -0.022969 38 1 0 -1.173191 2.857018 -1.687860 39 1 0 -1.665536 4.362642 -0.882915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.815117 0.000000 3 N 2.732716 1.601651 0.000000 4 C 2.987254 2.622134 1.401663 0.000000 5 C 4.409864 3.942578 2.424375 1.513941 0.000000 6 Al 4.125346 3.189094 3.529265 3.872697 4.988289 7 O 2.607022 1.579252 2.615709 3.343422 4.710414 8 C 1.391308 2.737398 3.360904 3.556285 4.722096 9 C 2.398058 4.042369 4.602790 4.505552 5.583110 10 C 2.762837 4.575938 5.211769 4.915483 6.089868 11 C 2.392923 4.089920 4.827695 4.520482 5.849038 12 C 1.386739 2.808839 3.667420 3.580629 5.040218 13 C 5.128721 5.061542 3.667739 2.500645 1.390488 14 C 6.487030 6.305568 4.815099 3.784742 2.410543 15 C 7.143475 6.620627 5.033429 4.294059 2.782080 16 C 6.643376 5.807599 4.210993 3.804571 2.406524 17 C 5.325485 4.426102 2.830262 2.534631 1.392700 18 C 5.098941 4.604339 5.296994 5.545002 6.755000 19 O 5.312852 3.931959 3.835707 4.350454 5.063999 20 C 3.510270 3.187419 2.471689 1.664572 2.597814 21 N 3.936774 3.521048 3.194139 2.739336 3.689855 22 C 5.680880 4.154209 3.571850 4.090787 4.418640 23 H 2.530122 2.874833 2.120052 1.098809 2.157466 24 H 2.153067 2.836289 3.280011 3.709730 4.669130 25 H 3.381551 4.880788 5.330217 5.238437 6.137323 26 H 3.846640 5.659566 6.250950 5.859620 6.943807 27 H 3.375549 4.951422 5.672971 5.260259 6.561840 28 H 2.142981 2.952473 3.821671 3.761739 5.237714 29 H 4.848742 5.160300 3.995370 2.686970 2.147594 30 H 7.180166 7.194457 5.766792 4.644236 3.391036 31 H 8.218614 7.685035 6.092426 5.377669 3.866087 32 H 7.434102 6.407940 4.855382 4.675803 3.387861 33 H 5.193578 3.970089 2.486783 2.726697 2.138094 34 H 6.035095 5.534545 6.032596 6.141533 7.218994 35 H 5.512480 4.884580 5.766977 6.233586 7.471646 36 H 4.764104 4.671766 5.491044 5.611682 6.923221 37 H 5.610004 4.283357 3.369432 3.527741 3.627591 38 H 5.340723 3.655934 3.072039 3.895887 4.228160 39 H 6.766015 5.199945 4.609304 5.113435 5.266865 6 7 8 9 10 6 Al 0.000000 7 O 1.827234 0.000000 8 C 5.464921 3.890520 0.000000 9 C 6.461993 4.997566 1.388498 0.000000 10 C 6.385058 5.142616 2.406661 1.390909 0.000000 11 C 5.285177 4.255685 2.784129 2.410773 1.389603 12 C 3.998932 2.871333 2.421319 2.789764 2.409956 13 C 6.046040 5.823079 5.256192 5.824356 6.229042 14 C 7.163803 7.069991 6.540944 7.082080 7.529757 15 C 7.379933 7.373825 7.254096 7.978816 8.540108 16 C 6.551001 6.534105 6.869672 7.797446 8.435783 17 C 5.307883 5.160211 5.659795 6.675732 7.298742 18 C 1.938435 3.046094 6.486371 7.258890 6.874340 19 O 1.713212 2.949783 6.522365 7.673335 7.798306 20 C 2.860103 3.073888 4.496113 5.306257 5.306949 21 N 2.037936 2.845015 5.129480 5.928158 5.756309 22 C 2.850338 3.671749 6.712577 7.932163 8.237718 23 H 4.441601 3.697192 2.884100 3.601385 3.958255 24 H 5.892725 4.255436 1.085084 2.152645 3.393573 25 H 7.481416 5.972302 2.144071 1.083621 2.151094 26 H 7.365647 6.190098 3.387788 2.147090 1.083812 27 H 5.601832 4.843918 3.867828 3.393202 2.149035 28 H 3.184382 2.420658 3.397554 3.872224 3.397114 29 H 6.182649 5.885658 4.915815 5.253656 5.506754 30 H 8.032130 7.952146 7.147452 7.512437 7.882759 31 H 8.374167 8.431424 8.287041 8.975769 9.545824 32 H 7.041492 7.092145 7.680849 8.686757 9.379251 33 H 4.822908 4.644444 5.636434 6.801344 7.469168 34 H 2.562651 4.005708 7.425508 8.159938 7.703123 35 H 2.531857 3.317559 6.864165 7.690901 7.380434 36 H 2.561684 3.216287 6.121382 6.716229 6.166356 37 H 3.124484 3.966963 6.585384 7.725464 7.998340 38 H 3.259291 3.514271 6.234534 7.533443 8.008929 39 H 3.708155 4.673188 7.787432 9.020582 9.331249 11 12 13 14 15 11 C 0.000000 12 C 1.389878 0.000000 13 C 6.121409 5.590883 0.000000 14 C 7.481472 6.978930 1.388115 0.000000 15 C 8.442914 7.768847 2.403553 1.389487 0.000000 16 C 8.247897 7.383483 2.773941 2.406615 1.390481 17 C 7.038413 6.089328 2.408315 2.784955 2.411584 18 C 5.588421 4.529743 7.674037 8.834281 9.166455 19 O 6.816830 5.485312 6.254856 7.144162 7.035775 20 C 4.504659 3.515010 3.329568 4.519631 5.046313 21 N 4.727887 3.674042 4.437564 5.555721 6.001238 22 C 7.417290 6.094443 5.657391 6.357812 6.029654 23 H 3.710698 3.026635 2.621493 4.000445 4.788615 24 H 3.869187 3.401726 5.286701 6.465096 7.034573 25 H 3.393515 3.873368 6.263272 7.416718 8.320923 26 H 2.146614 3.390791 6.922731 8.164879 9.260877 27 H 1.083700 2.143488 6.746539 8.082277 9.097559 28 H 2.157805 1.082700 5.878763 7.246724 7.963171 29 H 5.449014 5.131518 1.086043 2.146771 3.387739 30 H 7.911942 7.574014 2.145050 1.083867 2.150249 31 H 9.482734 8.840955 3.385985 2.146864 1.084045 32 H 9.172581 8.232448 3.857926 3.389306 2.148670 33 H 7.135702 6.040657 3.382666 3.867767 3.400943 34 H 6.377962 5.396675 8.067325 9.143658 9.447895 35 H 6.146380 5.063536 8.486685 9.653146 9.911009 36 H 4.829289 3.948593 7.722067 8.954549 9.441260 37 H 7.213314 5.976313 4.758491 5.392006 5.101302 38 H 7.329576 5.986842 5.571670 6.290948 5.909785 39 H 8.493006 7.168331 6.458171 6.999508 6.504248 16 17 18 19 20 16 C 0.000000 17 C 1.390001 0.000000 18 C 8.423103 7.198706 0.000000 19 O 6.012406 4.925209 3.189527 0.000000 20 C 4.604938 3.448966 4.352199 3.556726 0.000000 21 N 5.482848 4.349880 3.324928 2.944737 1.161708 22 C 4.895845 3.946906 4.540925 1.395984 3.646491 23 H 4.549181 3.403398 5.885476 5.214216 2.165639 24 H 6.572348 5.416548 7.099286 6.715130 4.931381 25 H 8.216946 7.192476 8.329423 8.618444 6.207343 26 H 9.273201 8.201047 7.729669 8.818728 6.210463 27 H 8.964039 7.782327 5.586248 7.225030 4.952532 28 H 7.506574 6.197594 3.489205 4.799870 3.237773 29 H 3.859979 3.391691 7.636780 6.666895 3.361172 30 H 3.390970 3.868803 9.614311 8.103485 5.285022 31 H 2.149970 3.393858 10.153704 7.932952 6.075572 32 H 1.083989 2.144574 8.935577 6.258593 5.416970 33 H 2.161373 1.083007 6.758081 4.243115 3.560367 34 H 8.748232 7.618518 1.093925 3.467120 4.765013 35 H 9.066858 7.814613 1.094798 3.495919 5.212145 36 H 8.810084 7.555786 1.094792 4.083146 4.441317 37 H 4.078883 3.199601 4.883846 2.078945 3.023455 38 H 4.669174 3.644767 5.044661 2.072298 3.894115 39 H 5.334224 4.603910 5.176283 2.043737 4.639989 21 22 23 24 25 21 N 0.000000 22 C 3.415856 0.000000 23 H 3.205316 5.115600 0.000000 24 H 5.654637 6.727430 3.218949 0.000000 25 H 6.912377 8.784009 4.322451 2.477250 0.000000 26 H 6.651177 9.273875 4.847391 4.288406 2.476196 27 H 5.001688 7.943451 4.482609 4.952885 4.289314 28 H 3.057302 5.592017 3.454723 4.288100 4.955775 29 H 4.449423 6.270418 2.376775 5.116942 5.688686 30 H 6.301195 7.368949 4.677781 7.124785 7.770189 31 H 6.991300 6.860016 5.852257 8.032843 9.263023 32 H 6.188744 5.001170 5.501846 7.301190 9.095333 33 H 4.286972 3.181270 3.728609 5.331546 7.368832 34 H 3.632832 4.792831 6.531163 8.053620 9.237615 35 H 4.256575 4.876923 6.600807 7.406226 8.737469 36 H 3.494435 5.364284 5.746536 6.863181 7.794903 37 H 2.971636 1.100966 4.575103 6.639091 8.557620 38 H 3.899957 1.098330 4.922011 6.096791 8.312400 39 H 4.345345 1.095278 6.161018 7.760718 9.861490 26 27 28 29 30 26 H 0.000000 27 H 2.474540 0.000000 28 H 4.292876 2.483783 0.000000 29 H 6.100465 6.004484 5.495605 0.000000 30 H 8.398343 8.443912 7.883646 2.469408 0.000000 31 H 10.228398 10.120056 9.033219 4.282626 2.476706 32 H 10.248387 9.906550 8.308822 4.943965 4.287410 33 H 8.443772 7.910794 6.072897 4.275563 4.951563 34 H 8.513660 6.264894 4.330940 8.046255 9.887102 35 H 8.249911 6.191595 4.089018 8.496222 10.481533 36 H 6.941664 4.691360 2.880888 7.532607 9.661531 37 H 8.995395 7.721005 5.531977 5.400184 6.373257 38 H 9.071867 7.981751 5.641274 6.231748 7.349011 39 H 10.366138 8.989483 6.623216 7.145527 8.002251 31 32 33 34 35 31 H 0.000000 32 H 2.477192 0.000000 33 H 4.299443 2.490281 0.000000 34 H 10.384047 9.230192 7.223608 0.000000 35 H 10.902676 9.506195 7.253576 1.762393 0.000000 36 H 10.455207 9.424929 7.218887 1.766457 1.760836 37 H 5.931053 4.298452 2.669483 5.066723 5.423966 38 H 6.762826 4.729270 2.691524 5.485917 5.266487 39 H 7.218986 5.240281 3.825731 5.270114 5.420030 36 37 38 39 36 H 0.000000 37 H 5.586088 0.000000 38 H 5.794803 1.770774 0.000000 39 H 6.101313 1.771820 1.776862 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866885 0.2193763 0.1463301 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2064.8330057546 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2064.8018732062 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.45402231 A.U. after 11 cycles Convg = 0.7049D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.16542168D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 114 vectors produced by pass 0 Test12= 3.68D-10 1.00D-07 XBig12= 1.43D-01 1.04D-01. AX will form 114 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 1 Test12= 3.68D-10 1.00D-07 XBig12= 6.13D-02 5.14D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 2 Test12= 3.68D-10 1.00D-07 XBig12= 1.49D-03 5.23D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 3 Test12= 3.68D-10 1.00D-07 XBig12= 1.76D-05 4.74D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 4 Test12= 3.68D-10 1.00D-07 XBig12= 1.64D-07 4.04D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 68 vectors produced by pass 5 Test12= 3.68D-10 1.00D-07 XBig12= 1.21D-09 3.10D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 6 vectors produced by pass 6 Test12= 3.68D-10 1.00D-07 XBig12= 9.17D-12 3.00D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 644 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000513991 0.000688980 -0.000274450 2 16 -0.005290722 0.002379672 0.000352341 3 7 0.002184589 -0.002209259 -0.001398974 4 6 0.003342804 0.010213873 0.015199234 5 6 0.001003427 0.002411007 0.004479046 6 13 0.003468711 -0.000486562 -0.005282287 7 8 0.003217825 0.000656510 0.003361260 8 6 -0.000148222 0.000444777 0.000253353 9 6 -0.000092909 0.000265890 0.000034036 10 6 -0.000025095 -0.000136793 0.000066155 11 6 0.000084840 -0.000199975 0.000097007 12 6 0.000535816 -0.000048542 -0.000221353 13 6 -0.000226332 0.000469283 0.001505019 14 6 -0.000441249 -0.000359481 -0.000297210 15 6 0.000076179 -0.000167058 -0.000420801 16 6 0.001097464 -0.000660597 -0.000397789 17 6 0.001343791 0.000294561 0.001488382 18 6 -0.000858800 -0.000099519 0.001654058 19 8 -0.001006183 -0.000841374 0.002453132 20 6 0.000199206 -0.002794970 -0.022894963 21 7 -0.008642487 -0.010025408 -0.000040220 22 6 -0.000183793 0.000056980 -0.000221549 23 1 -0.000209697 0.000277005 0.000537744 24 1 -0.000058327 0.000045137 0.000035289 25 1 -0.000024343 0.000024412 -0.000010571 26 1 -0.000005129 -0.000026442 -0.000001972 27 1 0.000018783 -0.000023241 0.000013421 28 1 0.000154152 -0.000000156 -0.000062921 29 1 -0.000086644 -0.000020536 0.000144697 30 1 -0.000063360 -0.000100208 -0.000103526 31 1 -0.000008282 -0.000010156 -0.000099089 32 1 0.000124120 -0.000098138 -0.000133502 33 1 0.000151571 0.000024504 0.000140018 34 1 0.000017051 0.000053148 0.000104288 35 1 -0.000147985 -0.000068186 0.000014849 36 1 -0.000024094 -0.000010292 0.000068996 37 1 -0.000124615 0.000068564 -0.000065039 38 1 0.000077127 -0.000022588 0.000005285 39 1 0.000056821 0.000035177 -0.000081394 ------------------------------------------------------------------- Cartesian Forces: Max 0.022894963 RMS 0.003217116 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17246 NET REACTION COORDINATE UP TO THIS POINT = 1.72077 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.884351 -1.391375 -0.628038 2 16 0 1.099471 0.002231 -1.487936 3 7 0 -0.457337 -0.080386 -1.134086 4 6 0 -0.903228 -0.591895 0.100625 5 6 0 -2.410625 -0.748402 0.140858 6 13 0 1.310913 2.560941 0.400907 7 8 0 1.783593 1.211260 -0.732310 8 6 0 1.702263 -2.651817 -1.188460 9 6 0 2.238980 -3.762057 -0.550209 10 6 0 2.943501 -3.606948 0.639025 11 6 0 3.117673 -2.342758 1.188956 12 6 0 2.589504 -1.224623 0.554326 13 6 0 -2.964610 -1.669777 1.022542 14 6 0 -4.342663 -1.776652 1.151716 15 6 0 -5.173603 -0.964526 0.389892 16 6 0 -4.622772 -0.061228 -0.512446 17 6 0 -3.243083 0.044566 -0.645504 18 6 0 2.926847 3.242391 1.226223 19 8 0 0.130818 3.609898 -0.263423 20 6 0 -0.413155 0.451051 1.262090 21 7 0 0.210065 1.356573 1.636144 22 6 0 -1.166922 3.399200 -0.732853 23 1 0 -0.420582 -1.527739 0.416763 24 1 0 1.147968 -2.763765 -2.114553 25 1 0 2.109078 -4.746942 -0.983113 26 1 0 3.363825 -4.474556 1.134268 27 1 0 3.670301 -2.222665 2.113429 28 1 0 2.736623 -0.231352 0.959316 29 1 0 -2.314679 -2.297486 1.625108 30 1 0 -4.765945 -2.491263 1.848104 31 1 0 -6.249780 -1.040678 0.495806 32 1 0 -5.269683 0.565865 -1.115229 33 1 0 -2.796201 0.738244 -1.346948 34 1 0 2.718424 3.969383 2.016514 35 1 0 3.543973 3.746528 0.475393 36 1 0 3.538023 2.445080 1.661236 37 1 0 -1.776253 2.818010 -0.023594 38 1 0 -1.172455 2.856782 -1.687813 39 1 0 -1.664986 4.362925 -0.883684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.815929 0.000000 3 N 2.730985 1.598651 0.000000 4 C 2.990102 2.624368 1.408889 0.000000 5 C 4.410377 3.941724 2.426326 1.516034 0.000000 6 Al 4.124120 3.187387 3.529804 3.864319 4.986905 7 O 2.606671 1.581374 2.617545 3.341280 4.711068 8 C 1.391381 2.738068 3.358436 3.562808 4.722915 9 C 2.398323 4.043226 4.600624 4.510763 5.583772 10 C 2.763334 4.577181 5.210208 4.917087 6.089837 11 C 2.393258 4.091194 4.826547 4.518588 5.848296 12 C 1.386734 2.810018 3.666504 3.578459 5.039745 13 C 5.129750 5.061112 3.669280 2.502210 1.390395 14 C 6.487809 6.304682 4.816427 3.786577 2.410790 15 C 7.143745 6.619087 5.034618 4.296351 2.782585 16 C 6.642688 5.805142 4.211609 3.806898 2.406784 17 C 5.324736 4.423715 2.831025 2.537068 1.392893 18 C 5.098713 4.604845 5.297604 5.535177 6.752262 19 O 5.312302 3.931028 3.836948 4.342446 5.061339 20 C 3.499379 3.170507 2.454798 1.636126 2.585679 21 N 3.934587 3.519256 3.191308 2.719148 3.678969 22 C 5.680745 4.152841 3.573796 4.085714 4.417326 23 H 2.534348 2.877368 2.121630 1.099407 2.154939 24 H 2.153007 2.836501 3.277018 3.719064 4.670347 25 H 3.381777 4.881475 5.327854 5.245274 6.138350 26 H 3.847151 5.660819 6.249435 5.860991 6.943728 27 H 3.375841 4.952692 5.672134 5.256231 6.560652 28 H 2.142829 2.953620 3.821846 3.757108 5.237497 29 H 4.850727 5.161023 3.997299 2.687989 2.147525 30 H 7.181049 7.193731 5.768005 4.645628 3.391133 31 H 8.218886 7.683383 6.093529 5.379888 3.866591 32 H 7.432923 6.404897 4.855581 4.678102 3.388106 33 H 5.192270 3.967096 2.487116 2.729117 2.138305 34 H 6.035483 5.535384 6.034266 6.131251 7.216836 35 H 5.510894 4.883648 5.765950 6.224143 7.468168 36 H 4.763800 4.672401 5.491330 5.602091 6.920714 37 H 5.611087 4.282837 3.372452 3.522081 3.626123 38 H 5.339853 3.653774 3.073266 3.894145 4.227819 39 H 6.765731 5.198364 4.611304 5.108755 5.266054 6 7 8 9 10 6 Al 0.000000 7 O 1.824623 0.000000 8 C 5.463707 3.890765 0.000000 9 C 6.461133 4.997441 1.388547 0.000000 10 C 6.384740 5.142088 2.406792 1.390930 0.000000 11 C 5.285042 4.254653 2.784064 2.410645 1.389581 12 C 3.998604 2.870270 2.421029 2.789523 2.409971 13 C 6.046941 5.824543 5.256675 5.824820 6.229405 14 C 7.165288 7.071647 6.540908 7.082119 7.530008 15 C 7.380920 7.375362 7.253667 7.978493 8.540014 16 C 6.551229 6.535219 6.868349 7.796230 8.434839 17 C 5.307165 5.161025 5.658775 6.674765 7.297767 18 C 1.938237 3.044401 6.486292 7.258868 6.874484 19 O 1.712971 2.950421 6.521825 7.672830 7.797978 20 C 2.857566 3.062883 4.484192 5.297974 5.303085 21 N 2.046504 2.847223 5.125645 5.924273 5.753474 22 C 2.850921 3.673230 6.712273 7.932032 8.237945 23 H 4.440229 3.698766 2.889077 3.605618 3.961005 24 H 5.891230 4.256224 1.085092 2.152688 3.393684 25 H 7.480491 5.972354 2.144112 1.083642 2.151089 26 H 7.365493 6.189486 3.387953 2.147182 1.083827 27 H 5.601994 4.842493 3.867791 3.393136 2.149033 28 H 3.184552 2.418883 3.397278 3.871976 3.397063 29 H 6.184489 5.887661 4.917066 5.254787 5.507768 30 H 8.034136 7.953845 7.147322 7.512376 7.883031 31 H 8.375246 8.432946 8.286586 8.975472 9.545819 32 H 7.041536 7.093085 7.678989 8.685055 9.377962 33 H 4.821369 4.645001 5.635052 6.800040 7.467862 34 H 2.564173 4.004645 7.425949 8.160459 7.703825 35 H 2.529372 3.314373 6.862880 7.689845 7.379767 36 H 2.561615 3.213938 6.121203 6.716141 6.166475 37 H 3.126800 3.969437 6.586046 7.726364 7.999702 38 H 3.258434 3.515530 6.233621 7.532667 8.008438 39 H 3.708543 4.674249 7.787031 9.020393 9.331434 11 12 13 14 15 11 C 0.000000 12 C 1.389944 0.000000 13 C 6.121663 5.591562 0.000000 14 C 7.481877 6.979725 1.388215 0.000000 15 C 8.442943 7.769204 2.403596 1.389383 0.000000 16 C 8.247100 7.382982 2.773648 2.406362 1.390531 17 C 7.037314 6.088474 2.408090 2.784944 2.411892 18 C 5.588532 4.529841 7.673339 8.834145 9.165963 19 O 6.816511 5.485111 6.253826 7.143499 7.034846 20 C 4.503051 3.510666 3.326442 4.518393 5.042465 21 N 4.726438 3.673505 4.428753 5.547892 5.993707 22 C 7.417627 6.094859 5.657528 6.358175 6.029607 23 H 3.712114 3.028435 2.619011 3.998104 4.786350 24 H 3.869129 3.401455 5.286915 6.464514 7.033617 25 H 3.393413 3.873146 6.263697 7.416541 8.320412 26 H 2.146659 3.390865 6.923030 8.165106 9.260782 27 H 1.083729 2.143598 6.746685 8.082785 9.097699 28 H 2.157770 1.082705 5.880231 7.248536 7.964513 29 H 5.450022 5.133091 1.086054 2.146645 3.387622 30 H 7.912519 7.575016 2.145041 1.083878 2.150230 31 H 9.482882 8.841392 3.386083 2.146851 1.084054 32 H 9.171538 8.231651 3.857658 3.389070 2.148656 33 H 7.134234 6.039330 3.382514 3.867760 3.401188 34 H 6.378665 5.397435 8.067525 9.144602 9.448462 35 H 6.145755 5.062567 8.485126 9.652044 9.909464 36 H 4.829403 3.948627 7.721671 8.954767 9.441088 37 H 7.214868 5.978019 4.758868 5.392470 5.101033 38 H 7.329135 5.986434 5.572036 6.291412 5.910029 39 H 8.493283 7.168629 6.458809 7.000516 6.504931 16 17 18 19 20 16 C 0.000000 17 C 1.390122 0.000000 18 C 8.422210 7.197047 0.000000 19 O 6.011305 4.923493 3.189339 0.000000 20 C 4.596987 3.436952 4.352985 3.549846 0.000000 21 N 5.475665 4.341833 3.332454 2.948238 1.161159 22 C 4.895513 3.946092 4.541091 1.396025 3.638619 23 H 4.546701 3.401040 5.883421 5.211718 2.151800 24 H 6.570532 5.415363 7.099233 6.714526 4.916692 25 H 8.215550 7.191534 8.329428 8.617903 6.198527 26 H 9.272263 8.200079 7.729856 8.818405 6.208343 27 H 8.963375 7.781191 5.586296 7.224691 4.954609 28 H 7.507045 6.197457 3.489171 4.800053 3.237043 29 H 3.859699 3.391581 7.636946 6.666647 3.361850 30 H 3.390836 3.868801 9.614601 8.103147 5.286530 31 H 2.150128 3.394196 10.153259 7.931980 6.072778 32 H 1.084014 2.144644 8.934723 6.257564 5.408391 33 H 2.161460 1.083012 6.756126 4.241210 3.545203 34 H 8.748407 7.617748 1.093854 3.467427 4.770178 35 H 9.064798 7.811854 1.094872 3.494874 5.209407 36 H 8.809373 7.554265 1.094750 4.082911 4.443790 37 H 4.078193 3.198492 4.884802 2.078827 3.018859 38 H 4.669150 3.644512 5.044262 2.072339 3.881496 39 H 5.334739 4.603840 5.176121 2.043694 4.634024 21 22 23 24 25 21 N 0.000000 22 C 3.417684 0.000000 23 H 3.194348 5.114037 0.000000 24 H 5.650184 6.726809 3.224232 0.000000 25 H 6.907942 8.783760 4.326904 2.477272 0.000000 26 H 6.648319 9.274149 4.849770 4.288550 2.476265 27 H 5.001198 7.943892 4.482959 4.952856 4.289285 28 H 3.059918 5.593032 3.455854 4.287845 4.955543 29 H 4.441464 6.271329 2.374913 5.117851 5.689664 30 H 6.293762 7.369658 4.675392 7.123992 7.769801 31 H 6.984037 6.859852 5.850045 8.031791 9.262510 32 H 6.182467 5.000665 5.499451 7.298721 9.093376 33 H 4.280047 3.179993 3.726784 5.330080 7.367591 34 H 3.641884 4.793750 6.529235 8.054026 9.238149 35 H 4.263117 4.875758 6.598411 7.404903 8.736430 36 H 3.501540 5.364561 5.744785 6.863017 7.794847 37 H 2.972538 1.100961 4.573543 6.639231 8.558328 38 H 3.900087 1.098270 4.921238 6.095656 8.311540 39 H 4.347815 1.095255 6.159515 7.759991 9.861193 26 27 28 29 30 26 H 0.000000 27 H 2.474610 0.000000 28 H 4.292874 2.483759 0.000000 29 H 6.101309 6.005335 5.497986 0.000000 30 H 8.398581 8.444690 7.885789 2.469003 0.000000 31 H 10.228418 10.120366 9.034671 4.282511 2.476827 32 H 10.247123 9.905728 8.309045 4.943710 4.287322 33 H 8.442489 7.909288 6.072159 4.275585 4.951561 34 H 8.514399 6.265534 4.331762 8.047296 9.888583 35 H 8.249411 6.191154 4.087728 8.495631 10.480892 36 H 6.941858 4.691462 2.880663 7.533084 9.662208 37 H 8.996808 7.722708 5.534507 5.401520 6.374157 38 H 9.071411 7.981386 5.641344 6.232704 7.349657 39 H 10.366394 8.989882 6.624061 7.146832 8.003655 31 32 33 34 35 31 H 0.000000 32 H 2.477299 0.000000 33 H 4.299711 2.490285 0.000000 34 H 10.384697 9.230471 7.222480 0.000000 35 H 10.901163 9.504063 7.250414 1.762455 0.000000 36 H 10.455133 9.424218 7.216983 1.766767 1.760689 37 H 5.930573 4.297427 2.667768 5.068512 5.423646 38 H 6.762959 4.728998 2.690901 5.486243 5.264580 39 H 7.219574 5.240717 3.825255 5.270703 5.418513 36 37 38 39 36 H 0.000000 37 H 5.587419 0.000000 38 H 5.794328 1.770792 0.000000 39 H 6.101315 1.771694 1.776985 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2868630 0.2194493 0.1463624 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2065.3605604451 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2065.3294241738 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.45569545 A.U. after 11 cycles Convg = 0.7016D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.15872495D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000537216 0.000705528 -0.000313760 2 16 -0.005180836 0.002516752 0.000393521 3 7 0.001928015 -0.002406782 -0.001460490 4 6 0.003099662 0.009673464 0.014415660 5 6 0.001012188 0.002589538 0.004772205 6 13 0.003518714 -0.000576724 -0.005388919 7 8 0.003456812 0.000595035 0.003374658 8 6 -0.000147740 0.000466802 0.000251093 9 6 -0.000114109 0.000281088 0.000023616 10 6 -0.000031346 -0.000126948 0.000057565 11 6 0.000082324 -0.000195734 0.000083335 12 6 0.000658525 -0.000064815 -0.000180177 13 6 -0.000214811 0.000534561 0.001695505 14 6 -0.000486990 -0.000398131 -0.000306717 15 6 0.000114373 -0.000193950 -0.000474544 16 6 0.001093340 -0.000689750 -0.000435783 17 6 0.001466551 0.000378244 0.001656753 18 6 -0.000878261 -0.000087653 0.001745879 19 8 -0.001066373 -0.000887899 0.002580888 20 6 0.000055285 -0.002633771 -0.022758978 21 7 -0.008579334 -0.009770950 -0.000075991 22 6 -0.000177692 0.000091912 -0.000229297 23 1 -0.000204597 0.000329591 0.000587054 24 1 -0.000048523 0.000054068 0.000053911 25 1 -0.000024180 0.000032041 -0.000005983 26 1 -0.000013259 -0.000014966 -0.000009365 27 1 0.000008012 -0.000022741 -0.000001910 28 1 0.000171571 -0.000008364 -0.000062315 29 1 -0.000100777 -0.000006178 0.000158767 30 1 -0.000064745 -0.000100265 -0.000121564 31 1 0.000011222 -0.000009995 -0.000115449 32 1 0.000151757 -0.000113311 -0.000139747 33 1 0.000163118 0.000027545 0.000170859 34 1 0.000000743 0.000035018 0.000100155 35 1 -0.000150908 -0.000068392 0.000037163 36 1 -0.000036660 -0.000000698 0.000078771 37 1 -0.000145861 0.000075202 -0.000071490 38 1 0.000077750 -0.000033598 0.000001738 39 1 0.000059823 0.000025227 -0.000086615 ------------------------------------------------------------------- Cartesian Forces: Max 0.022758978 RMS 0.003164899 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17245 NET REACTION COORDINATE UP TO THIS POINT = 1.89322 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.884801 -1.390800 -0.628288 2 16 0 1.097929 0.003006 -1.487809 3 7 0 -0.456088 -0.082112 -1.135136 4 6 0 -0.900844 -0.584335 0.111872 5 6 0 -2.409827 -0.746277 0.144780 6 13 0 1.312173 2.560718 0.398974 7 8 0 1.785742 1.211592 -0.730284 8 6 0 1.702150 -2.651429 -1.188253 9 6 0 2.238884 -3.761824 -0.550190 10 6 0 2.943467 -3.607047 0.639061 11 6 0 3.117744 -2.342922 1.189016 12 6 0 2.590074 -1.224673 0.554170 13 6 0 -2.964793 -1.669312 1.023980 14 6 0 -4.343058 -1.776978 1.151466 15 6 0 -5.173498 -0.964692 0.389482 16 6 0 -4.621862 -0.061792 -0.512807 17 6 0 -3.241887 0.044903 -0.644095 18 6 0 2.926126 3.242318 1.227651 19 8 0 0.130156 3.609349 -0.261833 20 6 0 -0.413276 0.448873 1.243892 21 7 0 0.204295 1.350106 1.636126 22 6 0 -1.167068 3.399278 -0.733045 23 1 0 -0.422382 -1.524827 0.422448 24 1 0 1.147466 -2.763242 -2.114088 25 1 0 2.108832 -4.746653 -0.983186 26 1 0 3.363702 -4.474740 1.134197 27 1 0 3.670412 -2.222889 2.113463 28 1 0 2.738352 -0.231413 0.958736 29 1 0 -2.315617 -2.297559 1.626758 30 1 0 -4.766621 -2.492291 1.846934 31 1 0 -6.249726 -1.040811 0.494637 32 1 0 -5.268239 0.564788 -1.116665 33 1 0 -2.794574 0.738568 -1.345248 34 1 0 2.718318 3.969738 2.017557 35 1 0 3.542569 3.745923 0.475827 36 1 0 3.537664 2.445052 1.662070 37 1 0 -1.777681 2.818780 -0.024299 38 1 0 -1.171695 2.856470 -1.687751 39 1 0 -1.664398 4.363219 -0.884579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.816766 0.000000 3 N 2.729344 1.595804 0.000000 4 C 2.992999 2.626603 1.416003 0.000000 5 C 4.410994 3.940955 2.428250 1.518005 0.000000 6 Al 4.122822 3.185551 3.530551 3.856323 4.985390 7 O 2.606274 1.583544 2.619805 3.339510 4.711877 8 C 1.391441 2.738766 3.355920 3.569143 4.723869 9 C 2.398589 4.044114 4.598404 4.515823 5.584535 10 C 2.763819 4.578435 5.208638 4.918683 6.089834 11 C 2.393591 4.092484 4.825476 4.516848 5.847542 12 C 1.386800 2.811294 3.665829 3.576614 5.039392 13 C 5.130898 5.060775 3.670775 2.503798 1.390314 14 C 6.488674 6.303845 4.817640 3.788402 2.411046 15 C 7.144019 6.617512 5.035610 4.298525 2.783067 16 C 6.642007 5.802658 4.212052 3.809101 2.407081 17 C 5.323948 4.421268 2.831595 2.539273 1.393059 18 C 5.098495 4.605341 5.298487 5.525752 6.749362 19 O 5.311738 3.930052 3.838389 4.334697 5.058491 20 C 3.488640 3.153526 2.437940 1.608325 2.573450 21 N 3.932459 3.517417 3.188612 2.699397 3.667774 22 C 5.680645 4.151450 3.575926 4.080923 4.415954 23 H 2.538720 2.880052 2.123353 1.099958 2.152481 24 H 2.152874 2.836690 3.273865 3.728017 4.671720 25 H 3.381996 4.882196 5.325397 5.251876 6.139511 26 H 3.847621 5.662054 6.247867 5.862316 6.943631 27 H 3.376089 4.953931 5.671359 5.252391 6.559375 28 H 2.142749 2.954915 3.822439 3.753063 5.237496 29 H 4.852933 5.161921 3.999264 2.689164 2.147466 30 H 7.182020 7.193049 5.769090 4.647039 3.391220 31 H 8.219123 7.681646 6.094383 5.381953 3.867037 32 H 7.431609 6.401675 4.855474 4.680163 3.388311 33 H 5.190837 3.963957 2.487203 2.731205 2.138452 34 H 6.035777 5.536082 6.036043 6.121237 7.214288 35 H 5.509373 4.882782 5.765268 6.215104 7.464615 36 H 4.763555 4.673075 5.491900 5.592911 6.918049 37 H 5.612409 4.282473 3.375758 3.516899 3.624614 38 H 5.338907 3.651496 3.074531 3.892446 4.227402 39 H 6.765444 5.196710 4.613433 5.104333 5.265187 6 7 8 9 10 6 Al 0.000000 7 O 1.821985 0.000000 8 C 5.462403 3.890971 0.000000 9 C 6.460205 4.997264 1.388591 0.000000 10 C 6.384362 5.141470 2.406896 1.390939 0.000000 11 C 5.284878 4.253530 2.783970 2.410501 1.389545 12 C 3.998288 2.869175 2.420760 2.789279 2.409937 13 C 6.047828 5.826203 5.257270 5.825365 6.229809 14 C 7.166833 7.073523 6.540909 7.082176 7.530283 15 C 7.381906 7.377067 7.253197 7.978117 8.539875 16 C 6.551464 6.536528 6.866992 7.794965 8.433851 17 C 5.306296 5.161942 5.657721 6.673743 7.296700 18 C 1.938073 3.042669 6.486213 7.258859 6.874630 19 O 1.712734 2.951211 6.521255 7.672293 7.797608 20 C 2.854987 3.052015 4.472385 5.289863 5.299437 21 N 2.055120 2.849571 5.121812 5.920419 5.750701 22 C 2.851541 3.674923 6.711980 7.931918 8.238189 23 H 4.438570 3.700350 2.894344 3.610058 3.963774 24 H 5.889581 4.256950 1.085057 2.152705 3.393738 25 H 7.479486 5.972356 2.144157 1.083646 2.151047 26 H 7.365256 6.188750 3.388066 2.147236 1.083812 27 H 5.602112 4.840924 3.867690 3.393028 2.149000 28 H 3.184857 2.417131 3.397021 3.871709 3.396935 29 H 6.186370 5.889902 4.918533 5.256107 5.508927 30 H 8.036244 7.955769 7.147215 7.512325 7.883343 31 H 8.376305 8.434601 8.286045 8.975082 9.545744 32 H 7.041500 7.094103 7.676946 8.683166 9.376508 33 H 4.819535 4.645560 5.633582 6.798628 7.466389 34 H 2.565617 4.003460 7.426282 8.160896 7.704453 35 H 2.526912 3.311190 6.861662 7.688860 7.379141 36 H 2.561562 3.211543 6.121076 6.716118 6.166646 37 H 3.129369 3.972335 6.586896 7.727465 8.001283 38 H 3.257528 3.516930 6.232610 7.531793 8.007850 39 H 3.708974 4.675470 7.786600 9.020186 9.331615 11 12 13 14 15 11 C 0.000000 12 C 1.389944 0.000000 13 C 6.121948 5.592403 0.000000 14 C 7.482331 6.980697 1.388330 0.000000 15 C 8.442954 7.769670 2.403634 1.389266 0.000000 16 C 8.246288 7.382598 2.773394 2.406117 1.390559 17 C 7.036115 6.087646 2.407860 2.784936 2.412195 18 C 5.588660 4.529958 7.672582 8.834035 9.165444 19 O 6.816170 5.484964 6.252703 7.142800 7.033833 20 C 4.501692 3.506649 3.323448 4.517316 5.038641 21 N 4.725097 3.673153 4.419811 5.540034 5.986073 22 C 7.418005 6.095405 5.657699 6.358610 6.029576 23 H 3.713408 3.030237 2.616595 3.995842 4.784135 24 H 3.869000 3.401164 5.287232 6.463932 7.032584 25 H 3.393271 3.872906 6.264217 7.416374 8.319843 26 H 2.146660 3.390850 6.923324 8.165315 9.260606 27 H 1.083721 2.143585 6.746804 8.083315 9.097798 28 H 2.157646 1.082694 5.881979 7.250676 7.966124 29 H 5.451155 5.134914 1.086032 2.146491 3.387458 30 H 7.913177 7.576216 2.145025 1.083861 2.150181 31 H 9.482993 8.841912 3.386149 2.146800 1.084029 32 H 9.170368 8.230853 3.857386 3.388841 2.148665 33 H 7.132572 6.037925 3.382322 3.867733 3.401420 34 H 6.379318 5.398134 8.067455 9.145376 9.448809 35 H 6.145173 5.061641 8.483573 9.651013 9.907935 36 H 4.829577 3.948703 7.721211 8.955001 9.440878 37 H 7.216681 5.980086 4.759317 5.393012 5.100730 38 H 7.328625 5.986054 5.572377 6.291863 5.910212 39 H 8.493586 7.169035 6.459494 7.001623 6.505663 16 17 18 19 20 16 C 0.000000 17 C 1.390307 0.000000 18 C 8.421310 7.195226 0.000000 19 O 6.010153 4.921593 3.189156 0.000000 20 C 4.589005 3.424723 4.353758 3.542759 0.000000 21 N 5.468378 4.333490 3.340012 2.951597 1.160803 22 C 4.895213 3.945202 4.541277 1.396052 3.630616 23 H 4.544315 3.398701 5.881031 5.208964 2.137836 24 H 6.568644 5.414146 7.099127 6.713843 4.902003 25 H 8.214099 7.190562 8.329432 8.617325 6.189863 26 H 9.271244 8.198981 7.730019 8.818005 6.206413 27 H 8.962669 7.779902 5.586333 7.224295 4.956911 28 H 7.507794 6.197474 3.489181 4.800410 3.236799 29 H 3.859425 3.391442 7.637107 6.666345 3.362793 30 H 3.390672 3.868772 9.614968 8.102798 5.288262 31 H 2.150200 3.394493 10.152771 7.930897 6.069983 32 H 1.083997 2.144693 8.933790 6.256418 5.399661 33 H 2.161600 1.082994 6.753886 4.239012 3.529611 34 H 8.748384 7.616611 1.093743 3.467575 4.775136 35 H 9.062783 7.809009 1.094924 3.493903 5.206647 36 H 8.808644 7.552577 1.094683 4.082658 4.446294 37 H 4.077463 3.197255 4.885955 2.078765 3.014361 38 H 4.669090 3.644149 5.043866 2.072411 3.868624 39 H 5.335310 4.603711 5.175986 2.043662 4.627937 21 22 23 24 25 21 N 0.000000 22 C 3.419461 0.000000 23 H 3.182920 5.112390 0.000000 24 H 5.645645 6.726143 3.229878 0.000000 25 H 6.903516 8.783524 4.331630 2.477314 0.000000 26 H 6.645495 9.274407 4.852114 4.288623 2.476276 27 H 5.000811 7.944343 4.483055 4.952719 4.289190 28 H 3.062924 5.594314 3.456988 4.287579 4.955275 29 H 4.433453 6.272304 2.373145 5.118959 5.690837 30 H 6.286371 7.370459 4.673067 7.123169 7.769400 31 H 6.976666 6.859665 5.847856 8.030608 9.261897 32 H 6.176019 5.000111 5.497062 7.296020 9.091227 33 H 4.272679 3.178513 3.724916 5.328552 7.366283 34 H 3.650790 4.794524 6.526761 8.054259 9.238582 35 H 4.269696 4.874650 6.595793 7.403608 8.735455 36 H 3.508693 5.364850 5.742697 6.862853 7.794842 37 H 2.973591 1.100975 4.572017 6.639478 8.559219 38 H 3.900082 1.098238 4.920383 6.094377 8.310581 39 H 4.350266 1.095209 6.157922 7.759170 9.860870 26 27 28 29 30 26 H 0.000000 27 H 2.474645 0.000000 28 H 4.292746 2.483567 0.000000 29 H 6.102245 6.006247 5.500711 0.000000 30 H 8.398824 8.445539 7.888288 2.468565 0.000000 31 H 10.228338 10.120625 9.036375 4.282327 2.476914 32 H 10.245664 9.904764 8.309437 4.943418 4.287222 33 H 8.441006 7.907525 6.071448 4.275545 4.951509 34 H 8.515048 6.266124 4.332571 8.048120 9.889956 35 H 8.248924 6.190711 4.086461 8.495097 10.480357 36 H 6.942077 4.691594 2.880459 7.533559 9.662954 37 H 8.998409 7.724647 5.537562 5.402990 6.375167 38 H 9.070824 7.980922 5.641577 6.233662 7.350288 39 H 10.366617 8.990287 6.625154 7.148207 8.005184 31 32 33 34 35 31 H 0.000000 32 H 2.477409 0.000000 33 H 4.299935 2.490275 0.000000 34 H 10.385119 9.230500 7.220865 0.000000 35 H 10.899643 9.501894 7.247060 1.762502 0.000000 36 H 10.455006 9.423412 7.214796 1.767021 1.760528 37 H 5.930002 4.296248 2.665757 5.070294 5.423539 38 H 6.762989 4.728596 2.690084 5.486426 5.262745 39 H 7.220181 5.241147 3.824606 5.271187 5.417035 36 37 38 39 36 H 0.000000 37 H 5.588953 0.000000 38 H 5.793843 1.770794 0.000000 39 H 6.101330 1.771498 1.777115 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2870376 0.2195198 0.1463941 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2065.8858087668 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2065.8546688563 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.45730883 A.U. after 11 cycles Convg = 0.7095D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.15200850D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000575306 0.000738209 -0.000298269 2 16 -0.004837267 0.002634587 0.000422991 3 7 0.001630788 -0.002579571 -0.001422992 4 6 0.002515471 0.008574795 0.012803675 5 6 0.001008474 0.002721004 0.005006057 6 13 0.003518384 -0.000630135 -0.005369546 7 8 0.003517740 0.000397173 0.003295185 8 6 -0.000154528 0.000510436 0.000259944 9 6 -0.000128345 0.000307873 0.000025819 10 6 -0.000052455 -0.000127480 0.000044491 11 6 0.000094309 -0.000206384 0.000074043 12 6 0.000686889 -0.000019436 -0.000229492 13 6 -0.000220918 0.000594662 0.001881550 14 6 -0.000460070 -0.000419123 -0.000326394 15 6 0.000149067 -0.000216939 -0.000546912 16 6 0.001248203 -0.000706263 -0.000455509 17 6 0.001495248 0.000467301 0.001839656 18 6 -0.000921292 -0.000093718 0.001797252 19 8 -0.001127621 -0.000926667 0.002666676 20 6 0.000392491 -0.001622121 -0.021578523 21 7 -0.008629101 -0.009734071 -0.000321139 22 6 -0.000177871 0.000071500 -0.000227861 23 1 -0.000170893 0.000377336 0.000626497 24 1 -0.000060311 0.000049761 0.000038709 25 1 -0.000030202 0.000030000 -0.000011748 26 1 -0.000011561 -0.000027173 -0.000003995 27 1 0.000014948 -0.000023450 0.000012273 28 1 0.000170687 -0.000003530 -0.000057135 29 1 -0.000092720 -0.000002222 0.000188093 30 1 -0.000072678 -0.000114100 -0.000121502 31 1 -0.000002333 -0.000018003 -0.000127520 32 1 0.000149830 -0.000113191 -0.000157910 33 1 0.000170536 0.000042482 0.000178398 34 1 -0.000017971 0.000043731 0.000118546 35 1 -0.000137342 -0.000057967 0.000052660 36 1 -0.000038421 -0.000009157 0.000094705 37 1 -0.000140677 0.000080269 -0.000072368 38 1 0.000082103 -0.000027584 0.000003402 39 1 0.000064102 0.000037165 -0.000101804 ------------------------------------------------------------------- Cartesian Forces: Max 0.021578523 RMS 0.002997363 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.884806 -1.390790 -0.628289 2 16 0 1.097932 0.003019 -1.487807 3 7 0 -0.456102 -0.082138 -1.135113 4 6 0 -0.900914 -0.584413 0.111749 5 6 0 -2.409810 -0.746237 0.144845 6 13 0 1.312186 2.560718 0.398956 7 8 0 1.785748 1.211573 -0.730270 8 6 0 1.702145 -2.651421 -1.188251 9 6 0 2.238882 -3.761819 -0.550189 10 6 0 2.943466 -3.607049 0.639063 11 6 0 3.117745 -2.342923 1.189017 12 6 0 2.590070 -1.224666 0.554163 13 6 0 -2.964791 -1.669309 1.024004 14 6 0 -4.343056 -1.776985 1.151459 15 6 0 -5.173495 -0.964694 0.389474 16 6 0 -4.621831 -0.061799 -0.512812 17 6 0 -3.241872 0.044911 -0.644072 18 6 0 2.926115 3.242317 1.227668 19 8 0 0.130146 3.609342 -0.261815 20 6 0 -0.413179 0.449036 1.243889 21 7 0 0.204208 1.349996 1.636094 22 6 0 -1.167068 3.399273 -0.733044 23 1 0 -0.422318 -1.524628 0.422662 24 1 0 1.147449 -2.763249 -2.114093 25 1 0 2.108820 -4.746647 -0.983194 26 1 0 3.363701 -4.474753 1.134200 27 1 0 3.670414 -2.222890 2.113474 28 1 0 2.738336 -0.231407 0.958739 29 1 0 -2.315619 -2.297544 1.626805 30 1 0 -4.766624 -2.492310 1.846920 31 1 0 -6.249733 -1.040812 0.494621 32 1 0 -5.268217 0.564770 -1.116689 33 1 0 -2.794565 0.738585 -1.345231 34 1 0 2.718318 3.969752 2.017578 35 1 0 3.542567 3.745919 0.475842 36 1 0 3.537656 2.445042 1.662086 37 1 0 -1.777676 2.818780 -0.024301 38 1 0 -1.171682 2.856481 -1.687760 39 1 0 -1.664385 4.363227 -0.884599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.816768 0.000000 3 N 2.729339 1.595828 0.000000 4 C 2.993014 2.626602 1.415910 0.000000 5 C 4.410999 3.940963 2.428228 1.517910 0.000000 6 Al 4.122807 3.185530 3.530566 3.856442 4.985356 7 O 2.606244 1.583527 2.619824 3.339568 4.711853 8 C 1.391443 2.738769 3.355901 3.569094 4.723880 9 C 2.398592 4.044119 4.598383 4.515793 5.584545 10 C 2.763829 4.578446 5.208624 4.918704 6.089833 11 C 2.393596 4.092491 4.825465 4.516911 5.847527 12 C 1.386791 2.811286 3.665814 3.576678 5.039369 13 C 5.130910 5.060789 3.670751 2.503756 1.390318 14 C 6.488676 6.303847 4.817606 3.788346 2.411048 15 C 7.144019 6.617511 5.035580 4.298453 2.783078 16 C 6.641979 5.802629 4.212003 3.808993 2.407074 17 C 5.323938 4.421260 2.831568 2.539173 1.393066 18 C 5.098488 4.605335 5.298502 5.525874 6.749308 19 O 5.311728 3.930042 3.838406 4.334768 5.058440 20 C 3.488659 3.153498 2.437958 1.608615 2.573541 21 N 3.932397 3.517364 3.188511 2.699418 3.667575 22 C 5.680635 4.151437 3.575941 4.080964 4.415921 23 H 2.538746 2.880062 2.123342 1.099875 2.152487 24 H 2.152894 2.836710 3.273856 3.727934 4.671748 25 H 3.381999 4.882198 5.325369 5.251818 6.139525 26 H 3.847639 5.662073 6.247859 5.862345 6.943637 27 H 3.376100 4.953944 5.671355 5.252480 6.559354 28 H 2.142741 2.954906 3.822425 3.753151 5.237450 29 H 4.852960 5.161950 3.999252 2.689164 2.147471 30 H 7.182029 7.193059 5.769060 4.647000 3.391225 31 H 8.219132 7.681652 6.094362 5.381892 3.867057 32 H 7.431587 6.401651 4.855438 4.680066 3.388317 33 H 5.190833 3.963951 2.487195 2.731122 2.138470 34 H 6.035791 5.536095 6.036076 6.121392 7.214248 35 H 5.509361 4.882772 5.765288 6.215212 7.464571 36 H 4.763542 4.673067 5.491908 5.593035 6.917993 37 H 5.612402 4.282461 3.375764 3.516951 3.624576 38 H 5.338905 3.651489 3.074565 3.892467 4.227408 39 H 6.765439 5.196697 4.613455 5.104384 5.265172 6 7 8 9 10 6 Al 0.000000 7 O 1.821978 0.000000 8 C 5.462388 3.890946 0.000000 9 C 6.460194 4.997238 1.388594 0.000000 10 C 6.384362 5.141450 2.406903 1.390940 0.000000 11 C 5.284878 4.253507 2.783972 2.410499 1.389546 12 C 3.998275 2.869140 2.420754 2.789278 2.409948 13 C 6.047837 5.826197 5.257271 5.825366 6.229809 14 C 7.166846 7.073515 6.540897 7.082166 7.530278 15 C 7.381915 7.377061 7.253185 7.978108 8.539871 16 C 6.551449 6.536501 6.866952 7.794929 8.433821 17 C 5.306283 5.161927 5.657706 6.673730 7.296688 18 C 1.938068 3.042676 6.486209 7.258855 6.874633 19 O 1.712731 2.951231 6.521243 7.672283 7.797606 20 C 2.854820 3.051892 4.472441 5.289937 5.299500 21 N 2.055231 2.849580 5.121726 5.920336 5.750644 22 C 2.851543 3.674937 6.711966 7.931908 8.238187 23 H 4.438368 3.700217 2.894485 3.610187 3.963813 24 H 5.889582 4.256947 1.085069 2.152710 3.393751 25 H 7.479475 5.972331 2.144156 1.083649 2.151054 26 H 7.365266 6.188739 3.388081 2.147245 1.083821 27 H 5.602117 4.840907 3.867701 3.393035 2.149009 28 H 3.184843 2.417099 3.397017 3.871708 3.396944 29 H 6.186379 5.889899 4.918556 5.256128 5.508939 30 H 8.036269 7.955768 7.147206 7.512317 7.883341 31 H 8.376323 8.434605 8.286041 8.975082 9.545750 32 H 7.041498 7.094089 7.676910 8.683134 9.376485 33 H 4.819518 4.645553 5.633575 6.798625 7.466388 34 H 2.565642 4.003487 7.426296 8.160911 7.704474 35 H 2.526898 3.311197 6.861655 7.688853 7.379140 36 H 2.561560 3.211540 6.121066 6.716107 6.166639 37 H 3.129375 3.972341 6.586883 7.727455 8.001282 38 H 3.257524 3.516945 6.232605 7.531792 8.007857 39 H 3.708980 4.675485 7.786591 9.020182 9.331621 11 12 13 14 15 11 C 0.000000 12 C 1.389957 0.000000 13 C 6.121946 5.592400 0.000000 14 C 7.482329 6.980692 1.388328 0.000000 15 C 8.442953 7.769663 2.403640 1.389268 0.000000 16 C 8.246259 7.382562 2.773386 2.406112 1.390565 17 C 7.036100 6.087622 2.407862 2.784932 2.412196 18 C 5.588660 4.529952 7.672569 8.834027 9.165434 19 O 6.816166 5.484950 6.252689 7.142786 7.033818 20 C 4.501718 3.506637 3.323621 4.517482 5.038777 21 N 4.725064 3.673118 4.419662 5.539900 5.985945 22 C 7.418003 6.095392 5.657698 6.358609 6.029570 23 H 3.713348 3.030141 2.616622 3.995875 4.784173 24 H 3.869015 3.401174 5.287237 6.463915 7.032566 25 H 3.393276 3.872908 6.264215 7.416356 8.319826 26 H 2.146671 3.390872 6.923328 8.165314 9.260608 27 H 1.083730 2.143606 6.746802 8.083316 9.097800 28 H 2.157656 1.082694 5.881962 7.250660 7.966106 29 H 5.451161 5.134921 1.086036 2.146494 3.387467 30 H 7.913181 7.576220 2.145024 1.083867 2.150187 31 H 9.483002 8.841916 3.386163 2.146813 1.084038 32 H 9.170350 8.230827 3.857388 3.388839 2.148665 33 H 7.132567 6.037909 3.382336 3.867735 3.401422 34 H 6.379336 5.398149 8.067460 9.145389 9.448819 35 H 6.145168 5.061630 8.483565 9.651009 9.907930 36 H 4.829568 3.948691 7.721194 8.954991 9.440868 37 H 7.216680 5.980073 4.759320 5.393018 5.100733 38 H 7.328631 5.986047 5.572403 6.291882 5.910228 39 H 8.493592 7.169029 6.459512 7.001643 6.505679 16 17 18 19 20 16 C 0.000000 17 C 1.390289 0.000000 18 C 8.421279 7.195198 0.000000 19 O 6.010122 4.921564 3.189154 0.000000 20 C 4.589086 3.424795 4.353569 3.542581 0.000000 21 N 5.468237 4.333344 3.340130 2.951641 1.160483 22 C 4.895194 3.945184 4.541274 1.396048 3.630498 23 H 4.544325 3.398715 5.880799 5.208778 2.137719 24 H 6.568602 5.414136 7.099143 6.713848 4.902079 25 H 8.214057 7.190545 8.329431 8.617313 6.189951 26 H 9.271221 8.198977 7.730031 8.818011 6.206492 27 H 8.962646 7.779890 5.586333 7.224294 4.956923 28 H 7.507749 6.197439 3.489175 4.800392 3.236720 29 H 3.859421 3.391449 7.637089 6.666329 3.362975 30 H 3.390676 3.868774 9.614970 8.102795 5.288445 31 H 2.150221 3.394503 10.152770 7.930889 6.070125 32 H 1.084007 2.144689 8.933775 6.256401 5.399734 33 H 2.161583 1.083000 6.753862 4.238983 3.529643 34 H 8.748375 7.616602 1.093755 3.467587 4.774967 35 H 9.062757 7.808987 1.094930 3.493910 5.206463 36 H 8.808613 7.552548 1.094691 4.082659 4.446124 37 H 4.077450 3.197238 4.885945 2.078746 3.014274 38 H 4.669089 3.644159 5.043860 2.072409 3.868551 39 H 5.335313 4.603712 5.175983 2.043660 4.627837 21 22 23 24 25 21 N 0.000000 22 C 3.419466 0.000000 23 H 3.182517 5.112251 0.000000 24 H 5.645564 6.726140 3.230090 0.000000 25 H 6.903425 8.783509 4.331801 2.477304 0.000000 26 H 6.645449 9.274414 4.852161 4.288639 2.476290 27 H 5.000799 7.944345 4.482953 4.952743 4.289205 28 H 3.062916 5.594296 3.456809 4.287591 4.955278 29 H 4.433301 6.272303 2.373172 5.118988 5.690858 30 H 6.286250 7.370467 4.673106 7.123153 7.769384 31 H 6.976552 6.859666 5.847908 8.030597 9.261888 32 H 6.175907 5.000102 5.497083 7.295978 9.091185 33 H 4.272559 3.178488 3.724933 5.328551 7.366275 34 H 3.650945 4.794537 6.526527 8.054293 9.238600 35 H 4.269810 4.874652 6.595590 7.403622 8.735450 36 H 3.508800 5.364851 5.742459 6.862864 7.794835 37 H 2.973567 1.100969 4.571866 6.639475 8.559206 38 H 3.900074 1.098239 4.920319 6.094382 8.310575 39 H 4.350298 1.095217 6.157799 7.759170 9.860862 26 27 28 29 30 26 H 0.000000 27 H 2.474659 0.000000 28 H 4.292767 2.483583 0.000000 29 H 6.102260 6.006247 5.500699 0.000000 30 H 8.398824 8.445546 7.888281 2.468565 0.000000 31 H 10.228349 10.120638 9.036367 4.282344 2.476928 32 H 10.245648 9.904752 8.309404 4.943423 4.287227 33 H 8.441013 7.907523 6.071421 4.275565 4.951518 34 H 8.515077 6.266139 4.332584 8.048119 9.889981 35 H 8.248931 6.190708 4.086453 8.495087 10.480364 36 H 6.942080 4.691584 2.880449 7.533537 9.662954 37 H 8.998417 7.724649 5.537542 5.402990 6.375183 38 H 9.070840 7.980932 5.641565 6.233691 7.350316 39 H 10.366633 8.990298 6.625142 7.148225 8.005215 31 32 33 34 35 31 H 0.000000 32 H 2.477416 0.000000 33 H 4.299942 2.490261 0.000000 34 H 10.385138 9.230508 7.220859 0.000000 35 H 10.899647 9.501883 7.247041 1.762510 0.000000 36 H 10.455005 9.423397 7.214774 1.767040 1.760534 37 H 5.930011 4.296249 2.665733 5.070302 5.423534 38 H 6.763009 4.728601 2.690086 5.486438 5.262739 39 H 7.220201 5.241159 3.824594 5.271199 5.417031 36 37 38 39 36 H 0.000000 37 H 5.588947 0.000000 38 H 5.793842 1.770804 0.000000 39 H 6.101333 1.771515 1.777106 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2870389 0.2195207 0.1463946 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2065.8931782682 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2065.8620382550 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.45730947 A.U. after 7 cycles Convg = 0.6717D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.15218056D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000570279 0.000734135 -0.000305554 2 16 -0.004857299 0.002616196 0.000425860 3 7 0.001641814 -0.002583084 -0.001470856 4 6 0.002574483 0.008678356 0.012880160 5 6 0.000975918 0.002700861 0.004978259 6 13 0.003508981 -0.000633523 -0.005354926 7 8 0.003515950 0.000407462 0.003300473 8 6 -0.000155876 0.000505700 0.000254935 9 6 -0.000130808 0.000307811 0.000022557 10 6 -0.000049983 -0.000128020 0.000046780 11 6 0.000093370 -0.000201326 0.000074445 12 6 0.000693309 -0.000025971 -0.000219255 13 6 -0.000213787 0.000600479 0.001883949 14 6 -0.000466388 -0.000419801 -0.000320683 15 6 0.000150790 -0.000218463 -0.000548015 16 6 0.001225888 -0.000702221 -0.000454111 17 6 0.001504501 0.000470661 0.001840964 18 6 -0.000916320 -0.000090811 0.001800291 19 8 -0.001121410 -0.000927375 0.002666406 20 6 -0.000029108 -0.002210599 -0.021812109 21 7 -0.008225333 -0.009156486 -0.000100990 22 6 -0.000178855 0.000078747 -0.000233244 23 1 -0.000161827 0.000317315 0.000612421 24 1 -0.000055848 0.000052059 0.000046304 25 1 -0.000029584 0.000031899 -0.000010094 26 1 -0.000013854 -0.000022224 -0.000006511 27 1 0.000011557 -0.000023598 0.000006822 28 1 0.000171713 -0.000003768 -0.000057096 29 1 -0.000094407 -0.000002152 0.000184778 30 1 -0.000071182 -0.000111298 -0.000124325 31 1 0.000004430 -0.000017777 -0.000129146 32 1 0.000154306 -0.000116022 -0.000154995 33 1 0.000170065 0.000037778 0.000181014 34 1 -0.000017465 0.000037818 0.000113210 35 1 -0.000138604 -0.000059351 0.000055112 36 1 -0.000041241 -0.000005199 0.000093370 37 1 -0.000144588 0.000078897 -0.000072040 38 1 0.000081666 -0.000029384 0.000004859 39 1 0.000064749 0.000032279 -0.000099018 ------------------------------------------------------------------- Cartesian Forces: Max 0.021812109 RMS 0.002994571 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000215 Magnitude of corrector gradient = 0.0323782019 Magnitude of analytic gradient = 0.0323912379 Magnitude of difference = 0.0000334344 Angle between gradients (degrees)= 0.0545 Pt 12 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17241 NET REACTION COORDINATE UP TO THIS POINT = 2.06563 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.885289 -1.390167 -0.628551 2 16 0 1.096400 0.003848 -1.487672 3 7 0 -0.454929 -0.084030 -1.136223 4 6 0 -0.898749 -0.577165 0.122525 5 6 0 -2.409010 -0.743964 0.149051 6 13 0 1.313505 2.560477 0.396948 7 8 0 1.787976 1.211815 -0.728177 8 6 0 1.702011 -2.650989 -1.188035 9 6 0 2.238766 -3.761553 -0.550172 10 6 0 2.943421 -3.607155 0.639102 11 6 0 3.117824 -2.343090 1.189077 12 6 0 2.590662 -1.224684 0.553978 13 6 0 -2.964970 -1.668787 1.025629 14 6 0 -4.343450 -1.777340 1.151193 15 6 0 -5.173358 -0.964887 0.388996 16 6 0 -4.620791 -0.062389 -0.513193 17 6 0 -3.240594 0.045328 -0.642489 18 6 0 2.925337 3.242241 1.229199 19 8 0 0.129431 3.608749 -0.260113 20 6 0 -0.413278 0.447126 1.225525 21 7 0 0.198339 1.343509 1.636044 22 6 0 -1.167219 3.399339 -0.733243 23 1 0 -0.424005 -1.521579 0.428593 24 1 0 1.146886 -2.762717 -2.113621 25 1 0 2.108514 -4.746319 -0.983294 26 1 0 3.363553 -4.474973 1.134134 27 1 0 3.670524 -2.223125 2.113538 28 1 0 2.740055 -0.231444 0.958171 29 1 0 -2.316560 -2.297561 1.628677 30 1 0 -4.767348 -2.493434 1.845663 31 1 0 -6.249675 -1.041017 0.493279 32 1 0 -5.266647 0.563596 -1.118256 33 1 0 -2.792837 0.738957 -1.343394 34 1 0 2.718100 3.970117 2.018729 35 1 0 3.541195 3.745331 0.476446 36 1 0 3.537221 2.444991 1.663053 37 1 0 -1.779142 2.819572 -0.025033 38 1 0 -1.170858 2.856176 -1.687710 39 1 0 -1.663735 4.363546 -0.885595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.817611 0.000000 3 N 2.727699 1.593067 0.000000 4 C 2.995989 2.628865 1.422886 0.000000 5 C 4.411717 3.940303 2.430200 1.519676 0.000000 6 Al 4.121428 3.183595 3.531484 3.848918 4.983763 7 O 2.605706 1.585653 2.622277 3.338058 4.712673 8 C 1.391505 2.739472 3.353261 3.575230 4.724938 9 C 2.398867 4.045015 4.596045 4.520714 5.585390 10 C 2.764349 4.579738 5.207012 4.920362 6.089872 11 C 2.393946 4.093807 4.824410 4.515405 5.846773 12 C 1.386834 2.812551 3.665173 3.575112 5.039026 13 C 5.132149 5.060546 3.672243 2.505296 1.390244 14 C 6.489575 6.303032 4.818731 3.790059 2.411268 15 C 7.144281 6.615905 5.036445 4.300420 2.783523 16 C 6.641187 5.800023 4.212249 3.810869 2.407298 17 C 5.323111 4.418776 2.832038 2.541059 1.393215 18 C 5.098248 4.605821 5.299574 5.516903 6.746243 19 O 5.311115 3.929025 3.840007 4.327290 5.055413 20 C 3.478024 3.136409 2.421098 1.581602 2.561335 21 N 3.930289 3.515509 3.185920 2.680173 3.656085 22 C 5.680504 4.150000 3.578212 4.076395 4.414458 23 H 2.543159 2.882817 2.125124 1.100444 2.150134 24 H 2.152804 2.836942 3.270548 3.736523 4.673269 25 H 3.382222 4.882914 5.322741 5.258166 6.140772 26 H 3.848162 5.663363 6.246255 5.863743 6.943580 27 H 3.376379 4.955223 5.670629 5.248959 6.558038 28 H 2.142651 2.956199 3.823106 3.749496 5.237387 29 H 4.855304 5.162985 4.001258 2.690436 2.147442 30 H 7.183071 7.192432 5.770081 4.648371 3.391297 31 H 8.219370 7.679891 6.095095 5.383774 3.867485 32 H 7.430154 6.398294 4.855139 4.681817 3.388490 33 H 5.189318 3.960728 2.487175 2.732885 2.138637 34 H 6.036084 5.536790 6.038041 6.111870 7.211485 35 H 5.507848 4.881955 5.764869 6.206637 7.460958 36 H 4.763272 4.673740 5.492645 5.584306 6.915149 37 H 5.613750 4.282098 3.379229 3.512077 3.622958 38 H 5.337909 3.649144 3.075955 3.890864 4.227022 39 H 6.765121 5.194980 4.615729 5.100209 5.264274 6 7 8 9 10 6 Al 0.000000 7 O 1.819318 0.000000 8 C 5.460996 3.891030 0.000000 9 C 6.459195 4.996927 1.388643 0.000000 10 C 6.383960 5.140718 2.407028 1.390952 0.000000 11 C 5.284695 4.252259 2.783881 2.410345 1.389514 12 C 3.997903 2.867883 2.420466 2.789028 2.409949 13 C 6.048741 5.827882 5.257922 5.825950 6.230230 14 C 7.168450 7.075413 6.540861 7.082183 7.530535 15 C 7.382929 7.378772 7.252632 7.977654 8.539686 16 C 6.551614 6.537745 6.865427 7.793504 8.432701 17 C 5.305301 5.162805 5.656597 6.672650 7.295557 18 C 1.937897 3.040977 6.486116 7.258834 6.874792 19 O 1.712494 2.952143 6.520611 7.671687 7.797205 20 C 2.852117 3.040924 4.460722 5.281991 5.296086 21 N 2.063968 2.851987 5.117857 5.916463 5.747908 22 C 2.852194 3.676747 6.711616 7.931748 8.238425 23 H 4.436567 3.701678 2.899827 3.614667 3.966548 24 H 5.887877 4.257623 1.085060 2.152731 3.393832 25 H 7.478393 5.972201 2.144194 1.083662 2.151030 26 H 7.365032 6.187907 3.388231 2.147323 1.083824 27 H 5.602237 4.839229 3.867622 3.392940 2.148996 28 H 3.185096 2.415206 3.396754 3.871442 3.396850 29 H 6.188300 5.892173 4.920132 5.257533 5.510145 30 H 8.038505 7.957751 7.147081 7.512243 7.883662 31 H 8.377453 8.436293 8.285417 8.974617 9.545645 32 H 7.041433 7.095073 7.674674 8.681064 9.374897 33 H 4.817548 4.646066 5.632009 6.797119 7.464827 34 H 2.567128 4.002356 7.426629 8.161356 7.705141 35 H 2.524441 3.308111 6.860467 7.687885 7.378540 36 H 2.561498 3.209137 6.120924 6.716066 6.166811 37 H 3.132039 3.975378 6.587719 7.728556 8.002906 38 H 3.256577 3.518427 6.231526 7.530861 8.007246 39 H 3.709439 4.676805 7.786105 9.019937 9.331810 11 12 13 14 15 11 C 0.000000 12 C 1.389994 0.000000 13 C 6.122237 5.593276 0.000000 14 C 7.482788 6.981691 1.388437 0.000000 15 C 8.442942 7.770117 2.403695 1.389162 0.000000 16 C 8.245331 7.382062 2.773126 2.405858 1.390603 17 C 7.034817 6.086708 2.407649 2.784906 2.412482 18 C 5.588790 4.530050 7.671724 8.833886 9.164863 19 O 6.815793 5.484749 6.251467 7.142016 7.032713 20 C 4.500591 3.502797 3.320871 4.516639 5.035069 21 N 4.723789 3.672831 4.410562 5.531964 5.978206 22 C 7.418382 6.095916 5.657865 6.359052 6.029513 23 H 3.714535 3.031846 2.614312 3.993697 4.782031 24 H 3.868914 3.400899 5.287621 6.463263 7.031413 25 H 3.393141 3.872671 6.264760 7.416112 8.319139 26 H 2.146701 3.390917 6.923630 8.165501 9.260388 27 H 1.083743 2.143645 6.746897 8.083849 9.097882 28 H 2.157563 1.082690 5.883691 7.252799 7.967685 29 H 5.452326 5.136816 1.086029 2.146370 3.387347 30 H 7.913890 7.577499 2.145009 1.083867 2.150158 31 H 9.483120 8.842453 3.386263 2.146792 1.084034 32 H 9.169077 8.229922 3.857135 3.388609 2.148667 33 H 7.130802 6.036387 3.382178 3.867702 3.401638 34 H 6.380023 5.398861 8.067266 9.146112 9.449095 35 H 6.144588 5.060690 8.482009 9.650016 9.906424 36 H 4.829727 3.948739 7.720620 8.955169 9.440586 37 H 7.218547 5.982178 4.759774 5.393587 5.100416 38 H 7.328101 5.985617 5.572821 6.292391 5.910434 39 H 8.493912 7.169420 6.460266 7.002847 6.506476 16 17 18 19 20 16 C 0.000000 17 C 1.390418 0.000000 18 C 8.420246 7.193203 0.000000 19 O 6.008819 4.919476 3.188961 0.000000 20 C 4.581038 3.412424 4.354196 3.535182 0.000000 21 N 5.460749 4.324725 3.347719 2.954907 1.160217 22 C 4.894807 3.944174 4.541461 1.396068 3.622258 23 H 4.541938 3.396408 5.878184 5.205850 2.123916 24 H 6.566523 5.412885 7.099073 6.713142 4.887443 25 H 8.212413 7.189505 8.329430 8.616665 6.181439 26 H 9.270077 8.197821 7.730230 8.817598 6.204826 27 H 8.961830 7.778504 5.586374 7.223871 4.959461 28 H 7.508364 6.197328 3.489164 4.800693 3.236579 29 H 3.859155 3.391336 7.637177 6.665950 3.364272 30 H 3.390525 3.868745 9.615373 8.102430 5.290500 31 H 2.150340 3.394802 10.152276 7.929748 6.067477 32 H 1.084015 2.144725 8.932764 6.255159 5.390924 33 H 2.161667 1.082994 6.751457 4.236608 3.513803 34 H 8.748203 7.615254 1.093667 3.467696 4.779766 35 H 9.060692 7.806069 1.094997 3.493037 5.203569 36 H 8.807732 7.550674 1.094640 4.082393 4.448520 37 H 4.076637 3.195861 4.887113 2.078633 3.009648 38 H 4.668999 3.643784 5.043433 2.072474 3.855436 39 H 5.335894 4.603542 5.175834 2.043622 4.621560 21 22 23 24 25 21 N 0.000000 22 C 3.421214 0.000000 23 H 3.170801 5.110544 0.000000 24 H 5.640994 6.725433 3.235888 0.000000 25 H 6.898963 8.783205 4.336591 2.477306 0.000000 26 H 6.642682 9.274685 4.854474 4.288746 2.476338 27 H 5.000494 7.944811 4.482898 4.952654 4.289143 28 H 3.065991 5.595556 3.457771 4.287357 4.955020 29 H 4.425174 6.273302 2.371521 5.120217 5.692108 30 H 6.278863 7.371326 4.670890 7.122261 7.768911 31 H 6.969129 6.859480 5.845815 8.029277 9.261148 32 H 6.169320 4.999498 5.494714 7.293046 9.088807 33 H 4.264934 3.176877 3.723080 5.326949 7.364860 34 H 3.659879 4.795293 6.523809 8.054569 9.239047 35 H 4.276459 4.873625 6.592833 7.402422 8.734503 36 H 3.515981 5.365143 5.740112 6.862739 7.794824 37 H 2.974622 1.100973 4.570314 6.639713 8.560072 38 H 3.900026 1.098202 4.919478 6.093052 8.309537 39 H 4.352770 1.095188 6.156194 7.758303 9.860479 26 27 28 29 30 26 H 0.000000 27 H 2.474729 0.000000 28 H 4.292698 2.483433 0.000000 29 H 6.103227 6.007147 5.503433 0.000000 30 H 8.399067 8.446450 7.890839 2.468160 0.000000 31 H 10.228240 10.120917 9.038074 4.282222 2.477045 32 H 10.244061 9.903703 8.309688 4.943164 4.287137 33 H 8.439451 7.905652 6.070566 4.275569 4.951478 34 H 8.515789 6.266765 4.333403 8.048834 9.891379 35 H 8.248486 6.190256 4.085171 8.494556 10.479925 36 H 6.942321 4.691696 2.880214 7.533906 9.663708 37 H 9.000076 7.726651 5.540625 5.404501 6.376277 38 H 9.070249 7.980461 5.641748 6.234746 7.351040 39 H 10.366887 8.990737 6.626218 7.149692 8.006894 31 32 33 34 35 31 H 0.000000 32 H 2.477533 0.000000 33 H 4.300163 2.490216 0.000000 34 H 10.385540 9.230452 7.219050 0.000000 35 H 10.898190 9.499716 7.243622 1.762569 0.000000 36 H 10.454853 9.422495 7.212413 1.767335 1.760379 37 H 5.929456 4.295027 2.663571 5.072071 5.423514 38 H 6.763077 4.728181 2.689235 5.486579 5.260952 39 H 7.220903 5.241634 3.823885 5.271656 5.415593 36 37 38 39 36 H 0.000000 37 H 5.590497 0.000000 38 H 5.793331 1.770832 0.000000 39 H 6.101344 1.771367 1.777212 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2872145 0.2195921 0.1464275 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2066.4280390855 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2066.3968952525 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.45879821 A.U. after 11 cycles Convg = 0.7166D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14547790D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000585475 0.000746368 -0.000303482 2 16 -0.004307936 0.002687198 0.000446830 3 7 0.001183776 -0.002758000 -0.001368501 4 6 0.001767787 0.006931595 0.010385829 5 6 0.000945159 0.002794583 0.005129887 6 13 0.003419331 -0.000680497 -0.005200247 7 8 0.003519260 0.000162201 0.003119814 8 6 -0.000165176 0.000539458 0.000248437 9 6 -0.000151986 0.000329185 0.000016685 10 6 -0.000067994 -0.000122418 0.000035604 11 6 0.000102881 -0.000198491 0.000060622 12 6 0.000740997 0.000017615 -0.000237068 13 6 -0.000199902 0.000656355 0.002074584 14 6 -0.000448240 -0.000442538 -0.000324464 15 6 0.000191714 -0.000249683 -0.000621170 16 6 0.001315003 -0.000698405 -0.000471463 17 6 0.001536369 0.000575209 0.002007222 18 6 -0.000933314 -0.000088626 0.001831345 19 8 -0.001167814 -0.000951576 0.002707942 20 6 0.000632967 -0.000514571 -0.019546363 21 7 -0.008251286 -0.009107556 -0.000491600 22 6 -0.000167231 0.000074189 -0.000220102 23 1 -0.000120931 0.000400872 0.000652437 24 1 -0.000057685 0.000050282 0.000044445 25 1 -0.000034321 0.000035272 -0.000011993 26 1 -0.000017506 -0.000023789 -0.000006799 27 1 0.000009568 -0.000022767 0.000007554 28 1 0.000167884 -0.000005295 -0.000052545 29 1 -0.000094056 0.000014242 0.000207469 30 1 -0.000073423 -0.000116085 -0.000131013 31 1 0.000007026 -0.000024783 -0.000145186 32 1 0.000165025 -0.000122626 -0.000164465 33 1 0.000173792 0.000049030 0.000197507 34 1 -0.000039755 0.000032388 0.000120311 35 1 -0.000122378 -0.000048988 0.000079339 36 1 -0.000049590 -0.000006252 0.000108439 37 1 -0.000144228 0.000082836 -0.000073313 38 1 0.000082582 -0.000029335 -0.000001741 39 1 0.000068156 0.000033401 -0.000110786 ------------------------------------------------------------------- Cartesian Forces: Max 0.019546363 RMS 0.002708466 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.885314 -1.390137 -0.628561 2 16 0 1.096406 0.003891 -1.487663 3 7 0 -0.455011 -0.084158 -1.136235 4 6 0 -0.898933 -0.577434 0.122131 5 6 0 -2.408991 -0.743837 0.149278 6 13 0 1.313545 2.560459 0.396889 7 8 0 1.788068 1.211763 -0.728137 8 6 0 1.702002 -2.650960 -1.188029 9 6 0 2.238755 -3.761535 -0.550173 10 6 0 2.943414 -3.607159 0.639100 11 6 0 3.117831 -2.343096 1.189075 12 6 0 2.590702 -1.224671 0.553963 13 6 0 -2.964972 -1.668747 1.025758 14 6 0 -4.343460 -1.777363 1.151179 15 6 0 -5.173339 -0.964903 0.388953 16 6 0 -4.620714 -0.062414 -0.513215 17 6 0 -3.240530 0.045378 -0.642368 18 6 0 2.925298 3.242238 1.229273 19 8 0 0.129390 3.608718 -0.260033 20 6 0 -0.413186 0.447444 1.225465 21 7 0 0.198196 1.343402 1.635980 22 6 0 -1.167222 3.399340 -0.733248 23 1 0 -0.423860 -1.521269 0.429055 24 1 0 1.146852 -2.762699 -2.113601 25 1 0 2.108481 -4.746291 -0.983308 26 1 0 3.363531 -4.474989 1.134128 27 1 0 3.670522 -2.223135 2.113544 28 1 0 2.740124 -0.231443 0.958165 29 1 0 -2.316599 -2.297503 1.628858 30 1 0 -4.767390 -2.493509 1.845575 31 1 0 -6.249664 -1.041052 0.493155 32 1 0 -5.266533 0.563513 -1.118374 33 1 0 -2.792743 0.739016 -1.343245 34 1 0 2.718009 3.970109 2.018802 35 1 0 3.541195 3.745345 0.476564 36 1 0 3.537167 2.444987 1.663153 37 1 0 -1.779213 2.819622 -0.025066 38 1 0 -1.170814 2.856167 -1.687721 39 1 0 -1.663686 4.363565 -0.885690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.817621 0.000000 3 N 2.727716 1.593157 0.000000 4 C 2.996006 2.628831 1.422629 0.000000 5 C 4.411779 3.940366 2.430176 1.519442 0.000000 6 Al 4.121369 3.183509 3.531609 3.849276 4.983669 7 O 2.605620 1.585632 2.622472 3.338286 4.712699 8 C 1.391504 2.739482 3.353187 3.575038 4.725016 9 C 2.398873 4.045031 4.595970 4.520572 5.585452 10 C 2.764368 4.579764 5.206981 4.920378 6.089892 11 C 2.393957 4.093829 4.824424 4.515564 5.846757 12 C 1.386835 2.812564 3.665229 3.575324 5.039037 13 C 5.132219 5.060612 3.672198 2.505200 1.390249 14 C 6.489610 6.303054 4.818634 3.789925 2.411255 15 C 7.144280 6.615887 5.036321 4.300218 2.783511 16 C 6.641126 5.799949 4.212091 3.810586 2.407271 17 C 5.323079 4.418740 2.831925 2.540754 1.393205 18 C 5.098236 4.605809 5.299720 5.517282 6.746097 19 O 5.311086 3.928991 3.840129 4.327513 5.055260 20 C 3.478105 3.136347 2.421153 1.582299 2.561361 21 N 3.930235 3.515425 3.185873 2.680493 3.655718 22 C 5.680495 4.149967 3.578324 4.076566 4.414381 23 H 2.543232 2.882903 2.125180 1.100328 2.150214 24 H 2.152811 2.836964 3.270442 3.736190 4.673377 25 H 3.382221 4.882919 5.322628 5.257937 6.140842 26 H 3.848183 5.663392 6.246216 5.863759 6.943590 27 H 3.376387 4.955240 5.670653 5.249187 6.557983 28 H 2.142655 2.956224 3.823230 3.749852 5.237388 29 H 4.855443 5.163112 4.001268 2.690472 2.147457 30 H 7.183123 7.192468 5.769989 4.648287 3.391287 31 H 8.219365 7.679862 6.094961 5.383579 3.867474 32 H 7.430046 6.398168 4.854950 4.681511 3.388458 33 H 5.189247 3.960650 2.487058 2.732560 2.138631 34 H 6.036071 5.536766 6.038162 6.112264 7.211279 35 H 5.507850 4.881972 5.765056 6.206993 7.460870 36 H 4.763271 4.673746 5.492780 5.584689 6.914999 37 H 5.613825 4.282139 3.379371 3.512343 3.622880 38 H 5.337867 3.649080 3.076039 3.890899 4.227017 39 H 6.765101 5.194924 4.615832 5.100394 5.264237 6 7 8 9 10 6 Al 0.000000 7 O 1.819296 0.000000 8 C 5.460930 3.890956 0.000000 9 C 6.459145 4.996847 1.388646 0.000000 10 C 6.383938 5.140639 2.407036 1.390952 0.000000 11 C 5.284682 4.252175 2.783878 2.410338 1.389514 12 C 3.997876 2.867788 2.420459 2.789025 2.409960 13 C 6.048750 5.827939 5.257970 5.825985 6.230246 14 C 7.168497 7.075474 6.540847 7.082167 7.530531 15 C 7.382947 7.378818 7.252584 7.977609 8.539659 16 C 6.551579 6.537752 6.865325 7.793406 8.432620 17 C 5.305213 5.162810 5.656555 6.672604 7.295502 18 C 1.937894 3.040983 6.486107 7.258829 6.874800 19 O 1.712488 2.952241 6.520572 7.671651 7.797183 20 C 2.851836 3.040767 4.460839 5.282157 5.296262 21 N 2.064116 2.852029 5.117753 5.916378 5.747874 22 C 2.852216 3.676854 6.711588 7.931729 8.238428 23 H 4.436228 3.701511 2.900078 3.614858 3.966559 24 H 5.887815 4.257583 1.085062 2.152726 3.393834 25 H 7.478333 5.972117 2.144189 1.083661 2.151033 26 H 7.365018 6.187832 3.388240 2.147326 1.083826 27 H 5.602233 4.839143 3.867621 3.392937 2.148999 28 H 3.185102 2.415133 3.396750 3.871434 3.396850 29 H 6.188335 5.892254 4.920258 5.257644 5.510223 30 H 8.038598 7.957830 7.147068 7.512228 7.883673 31 H 8.377486 8.436341 8.285359 8.974565 9.545621 32 H 7.041395 7.095062 7.674515 8.680912 9.374777 33 H 4.817398 4.646039 5.631942 6.797050 7.464746 34 H 2.567145 4.002367 7.426614 8.161350 7.705153 35 H 2.524426 3.308141 6.860482 7.687898 7.378555 36 H 2.561494 3.209121 6.120927 6.716070 6.166823 37 H 3.132150 3.975552 6.587763 7.728611 8.002990 38 H 3.256544 3.518500 6.231469 7.530813 8.007218 39 H 3.709461 4.676888 7.786066 9.019914 9.331816 11 12 13 14 15 11 C 0.000000 12 C 1.390003 0.000000 13 C 6.122247 5.593327 0.000000 14 C 7.482803 6.981743 1.388436 0.000000 15 C 8.442933 7.770137 2.403706 1.389165 0.000000 16 C 8.245264 7.382020 2.773126 2.405852 1.390607 17 C 7.034753 6.086665 2.407655 2.784896 2.412476 18 C 5.588796 4.530041 7.671667 8.833874 9.164829 19 O 6.815775 5.484732 6.251398 7.141973 7.032648 20 C 4.500724 3.502888 3.321109 4.516895 5.035230 21 N 4.723798 3.672852 4.410335 5.531803 5.978022 22 C 7.418395 6.095931 5.657873 6.359073 6.029505 23 H 3.714378 3.031692 2.614394 3.993784 4.782123 24 H 3.868914 3.400901 5.287666 6.463219 7.031335 25 H 3.393137 3.872667 6.264786 7.416071 8.319068 26 H 2.146708 3.390933 6.923633 8.165487 9.260353 27 H 1.083744 2.143650 6.746881 8.083858 9.097870 28 H 2.157559 1.082685 5.883752 7.252881 7.967739 29 H 5.452386 5.136922 1.086026 2.146366 3.387352 30 H 7.913933 7.577581 2.145004 1.083868 2.150158 31 H 9.483121 8.842481 3.386276 2.146803 1.084034 32 H 9.168984 8.229851 3.857132 3.388603 2.148668 33 H 7.130704 6.036301 3.382183 3.867691 3.401630 34 H 6.380036 5.398861 8.067163 9.146067 9.449028 35 H 6.144593 5.060680 8.481994 9.650035 9.906423 36 H 4.829735 3.948733 7.720551 8.955146 9.440543 37 H 7.218646 5.982285 4.759802 5.393624 5.100406 38 H 7.328080 5.985597 5.572865 6.292426 5.910445 39 H 8.493930 7.169434 6.460322 7.002929 6.506531 16 17 18 19 20 16 C 0.000000 17 C 1.390398 0.000000 18 C 8.420172 7.193079 0.000000 19 O 6.008727 4.919343 3.188956 0.000000 20 C 4.581077 3.412380 4.353890 3.534791 0.000000 21 N 5.460518 4.324416 3.347846 2.954870 1.159763 22 C 4.894769 3.944100 4.541463 1.396057 3.621991 23 H 4.541995 3.396463 5.877773 5.205545 2.123727 24 H 6.566399 5.412850 7.099081 6.713114 4.887546 25 H 8.212293 7.189454 8.329424 8.616618 6.181615 26 H 9.269991 8.197760 7.730245 8.817577 6.205020 27 H 8.961762 7.778421 5.586376 7.223849 4.959571 28 H 7.508360 6.197302 3.489162 4.800705 3.236618 29 H 3.859151 3.391343 7.637138 6.665900 3.364587 30 H 3.390520 3.868735 9.615408 8.102421 5.290826 31 H 2.150346 3.394794 10.152259 7.929690 6.067650 32 H 1.084013 2.144699 8.932699 6.255079 5.390922 33 H 2.161647 1.082994 6.751293 4.236437 3.513628 34 H 8.748098 7.615086 1.093673 3.467657 4.779428 35 H 9.060654 7.805994 1.094996 3.493086 5.203280 36 H 8.807648 7.550545 1.094643 4.082384 4.448262 37 H 4.076586 3.195769 4.887167 2.078617 3.009500 38 H 4.668982 3.643765 5.043415 2.072476 3.855204 39 H 5.335920 4.603518 5.175830 2.043615 4.621334 21 22 23 24 25 21 N 0.000000 22 C 3.421183 0.000000 23 H 3.170168 5.110375 0.000000 24 H 5.640867 6.725403 3.236261 0.000000 25 H 6.898857 8.783170 4.336852 2.477283 0.000000 26 H 6.642656 9.274690 4.854474 4.288746 2.476346 27 H 5.000530 7.944823 4.482642 4.952655 4.289147 28 H 3.066100 5.595607 3.457514 4.287367 4.955012 29 H 4.424979 6.273328 2.371609 5.120342 5.692214 30 H 6.278764 7.371378 4.670978 7.122205 7.768861 31 H 6.968972 6.859472 5.845914 8.029178 9.261065 32 H 6.169113 4.999459 5.494755 7.292851 9.088625 33 H 4.264596 3.176750 3.723109 5.326900 7.364791 34 H 3.660000 4.795266 6.523333 8.054563 9.239038 35 H 4.276589 4.873659 6.592506 7.402463 8.734516 36 H 3.516099 5.365147 5.739680 6.862760 7.794831 37 H 2.974634 1.100967 4.570180 6.639740 8.560107 38 H 3.899953 1.098211 4.919413 6.092996 8.309473 39 H 4.352793 1.095191 6.156053 7.758255 9.860438 26 27 28 29 30 26 H 0.000000 27 H 2.474742 0.000000 28 H 4.292701 2.483421 0.000000 29 H 6.103284 6.007168 5.503533 0.000000 30 H 8.399065 8.446495 7.890958 2.468150 0.000000 31 H 10.228210 10.120922 9.038140 4.282229 2.477056 32 H 10.243938 9.903618 8.309664 4.943158 4.287134 33 H 8.439368 7.905537 6.070493 4.275577 4.951466 34 H 8.515810 6.266779 4.333414 8.048745 9.891389 35 H 8.248505 6.190249 4.085155 8.494559 10.479985 36 H 6.942340 4.691695 2.880202 7.533855 9.663731 37 H 9.000161 7.726750 5.540772 5.404556 6.376352 38 H 9.070223 7.980441 5.641762 6.234808 7.351094 39 H 10.366899 8.990761 6.626268 7.149760 8.007013 31 32 33 34 35 31 H 0.000000 32 H 2.477539 0.000000 33 H 4.300152 2.490182 0.000000 34 H 10.385494 9.230367 7.218844 0.000000 35 H 10.898200 9.499681 7.243513 1.762569 0.000000 36 H 10.454827 9.422418 7.212248 1.767343 1.760380 37 H 5.929442 4.294968 2.663411 5.072083 5.423591 38 H 6.763080 4.728143 2.689172 5.486540 5.260968 39 H 7.220961 5.241664 3.823804 5.271635 5.415599 36 37 38 39 36 H 0.000000 37 H 5.590557 0.000000 38 H 5.793315 1.770849 0.000000 39 H 6.101345 1.771377 1.777196 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2872171 0.2195931 0.1464282 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2066.4377478820 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2066.4066038824 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.45880099 A.U. after 8 cycles Convg = 0.5289D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14589892D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000579830 0.000740584 -0.000305516 2 16 -0.004346210 0.002639289 0.000446821 3 7 0.001234503 -0.002755927 -0.001475273 4 6 0.001917137 0.007164644 0.010630663 5 6 0.000881342 0.002725898 0.005045861 6 13 0.003401451 -0.000679624 -0.005161678 7 8 0.003494842 0.000176101 0.003124429 8 6 -0.000163722 0.000534267 0.000247497 9 6 -0.000154102 0.000331724 0.000013743 10 6 -0.000068332 -0.000121034 0.000035427 11 6 0.000102233 -0.000193049 0.000057051 12 6 0.000740707 0.000011506 -0.000234626 13 6 -0.000201422 0.000667366 0.002075295 14 6 -0.000449085 -0.000434150 -0.000312883 15 6 0.000197440 -0.000253209 -0.000629042 16 6 0.001296497 -0.000688357 -0.000460850 17 6 0.001526808 0.000578975 0.002009547 18 6 -0.000931429 -0.000088293 0.001829700 19 8 -0.001156670 -0.000951776 0.002701448 20 6 0.000021391 -0.001391989 -0.019904945 21 7 -0.007674368 -0.008281056 -0.000172253 22 6 -0.000170553 0.000076445 -0.000231154 23 1 -0.000118495 0.000302179 0.000604360 24 1 -0.000056801 0.000051556 0.000046155 25 1 -0.000034163 0.000034548 -0.000011431 26 1 -0.000018206 -0.000022309 -0.000007089 27 1 0.000009247 -0.000022798 0.000006446 28 1 0.000168290 -0.000003137 -0.000051854 29 1 -0.000091093 0.000010224 0.000202654 30 1 -0.000073469 -0.000114843 -0.000129846 31 1 0.000007926 -0.000027338 -0.000146929 32 1 0.000162073 -0.000120556 -0.000163383 33 1 0.000173246 0.000044671 0.000193956 34 1 -0.000040826 0.000028901 0.000116842 35 1 -0.000119601 -0.000047792 0.000079686 36 1 -0.000050471 -0.000004781 0.000107813 37 1 -0.000145734 0.000081083 -0.000072313 38 1 0.000081962 -0.000029679 0.000003394 39 1 0.000067827 0.000031738 -0.000107726 ------------------------------------------------------------------- Cartesian Forces: Max 0.019904945 RMS 0.002706592 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000768 Magnitude of corrector gradient = 0.0292498569 Magnitude of analytic gradient = 0.0292762672 Magnitude of difference = 0.0001312631 Angle between gradients (degrees)= 0.2518 Pt 13 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.885332 -1.390116 -0.628568 2 16 0 1.096411 0.003919 -1.487656 3 7 0 -0.455068 -0.084256 -1.136267 4 6 0 -0.899044 -0.577616 0.121859 5 6 0 -2.408991 -0.743759 0.149427 6 13 0 1.313572 2.560447 0.396851 7 8 0 1.788132 1.211723 -0.728108 8 6 0 1.701996 -2.650939 -1.188024 9 6 0 2.238745 -3.761520 -0.550175 10 6 0 2.943407 -3.607161 0.639099 11 6 0 3.117836 -2.343100 1.189073 12 6 0 2.590732 -1.224661 0.553952 13 6 0 -2.964975 -1.668714 1.025858 14 6 0 -4.343467 -1.777378 1.151172 15 6 0 -5.173323 -0.964918 0.388917 16 6 0 -4.620661 -0.062429 -0.513229 17 6 0 -3.240485 0.045419 -0.642274 18 6 0 2.925270 3.242236 1.229328 19 8 0 0.129361 3.608695 -0.259974 20 6 0 -0.413183 0.447593 1.225404 21 7 0 0.198149 1.343412 1.635967 22 6 0 -1.167224 3.399342 -0.733254 23 1 0 -0.423776 -1.521207 0.429220 24 1 0 1.146831 -2.762685 -2.113588 25 1 0 2.108456 -4.746273 -0.983316 26 1 0 3.363513 -4.474997 1.134125 27 1 0 3.670519 -2.223140 2.113547 28 1 0 2.740166 -0.231440 0.958164 29 1 0 -2.316616 -2.297465 1.628975 30 1 0 -4.767420 -2.493557 1.845519 31 1 0 -6.249653 -1.041088 0.493058 32 1 0 -5.266461 0.563461 -1.118449 33 1 0 -2.792682 0.739050 -1.343148 34 1 0 2.717930 3.970095 2.018851 35 1 0 3.541211 3.745362 0.476661 36 1 0 3.537125 2.444986 1.663228 37 1 0 -1.779260 2.819654 -0.025087 38 1 0 -1.170786 2.856158 -1.687724 39 1 0 -1.663654 4.363575 -0.885751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.817625 0.000000 3 N 2.727728 1.593216 0.000000 4 C 2.996005 2.628795 1.422463 0.000000 5 C 4.411832 3.940419 2.430178 1.519310 0.000000 6 Al 4.121327 3.183450 3.531712 3.849510 4.983620 7 O 2.605556 1.585617 2.622614 3.338427 4.712729 8 C 1.391503 2.739486 3.353128 3.574895 4.725074 9 C 2.398876 4.045038 4.595912 4.520464 5.585497 10 C 2.764380 4.579780 5.206959 4.920377 6.089911 11 C 2.393964 4.093841 4.824441 4.515662 5.846757 12 C 1.386837 2.812573 3.665278 3.575459 5.039060 13 C 5.132272 5.060663 3.672182 2.505150 1.390249 14 C 6.489636 6.303071 4.818577 3.789850 2.411236 15 C 7.144276 6.615870 5.036237 4.300091 2.783487 16 C 6.641084 5.799898 4.211985 3.810406 2.407241 17 C 5.323058 4.418717 2.831853 2.540555 1.393189 18 C 5.098228 4.605803 5.299838 5.517530 6.746012 19 O 5.311064 3.928969 3.840226 4.327657 5.055165 20 C 3.478154 3.136306 2.421180 1.582695 2.561307 21 N 3.930252 3.515414 3.185940 2.680803 3.655579 22 C 5.680489 4.149947 3.578413 4.076682 4.414339 23 H 2.543241 2.882948 2.125219 1.100324 2.150300 24 H 2.152815 2.836976 3.270355 3.735954 4.673453 25 H 3.382221 4.882921 5.322542 5.257772 6.140892 26 H 3.848195 5.663407 6.246187 5.863758 6.943599 27 H 3.376391 4.955249 5.670678 5.249331 6.557955 28 H 2.142659 2.956241 3.823327 3.750079 5.237398 29 H 4.855528 5.163188 4.001277 2.690499 2.147463 30 H 7.183161 7.192493 5.769936 4.648243 3.391270 31 H 8.219358 7.679839 6.094870 5.383457 3.867450 32 H 7.429979 6.398089 4.854828 4.681320 3.388432 33 H 5.189199 3.960599 2.486980 2.732347 2.138626 34 H 6.036051 5.536738 6.038249 6.112508 7.211136 35 H 5.507867 4.882006 5.765220 6.207245 7.460844 36 H 4.763272 4.673753 5.492891 5.584939 6.914910 37 H 5.613874 4.282167 3.379482 3.512523 3.622834 38 H 5.337837 3.649037 3.076100 3.890917 4.227017 39 H 6.765087 5.194886 4.615911 5.100517 5.264217 6 7 8 9 10 6 Al 0.000000 7 O 1.819284 0.000000 8 C 5.460883 3.890900 0.000000 9 C 6.459107 4.996785 1.388647 0.000000 10 C 6.383920 5.140580 2.407040 1.390952 0.000000 11 C 5.284671 4.252113 2.783875 2.410332 1.389514 12 C 3.997856 2.867719 2.420455 2.789023 2.409967 13 C 6.048753 5.827979 5.258009 5.826013 6.230260 14 C 7.168529 7.075515 6.540838 7.082155 7.530529 15 C 7.382958 7.378846 7.252546 7.977571 8.539635 16 C 6.551553 6.537757 6.865255 7.793337 8.432563 17 C 5.305147 5.162811 5.656528 6.672574 7.295464 18 C 1.937892 3.040990 6.486101 7.258826 6.874805 19 O 1.712484 2.952311 6.520543 7.671623 7.797164 20 C 2.851726 3.040707 4.460888 5.282238 5.296365 21 N 2.064159 2.852059 5.117747 5.916383 5.747902 22 C 2.852233 3.676932 6.711568 7.931714 8.238430 23 H 4.436138 3.701466 2.900117 3.614863 3.966507 24 H 5.887770 4.257551 1.085063 2.152721 3.393834 25 H 7.478292 5.972056 2.144187 1.083662 2.151034 26 H 7.365005 6.187773 3.388245 2.147328 1.083826 27 H 5.602227 4.839078 3.867618 3.392934 2.149000 28 H 3.185102 2.415079 3.396748 3.871430 3.396852 29 H 6.188352 5.892300 4.920332 5.257706 5.510264 30 H 8.038661 7.957884 7.147062 7.512219 7.883681 31 H 8.377511 8.436373 8.285311 8.974519 9.545597 32 H 7.041372 7.095061 7.674412 8.680814 9.374701 33 H 4.817303 4.646025 5.631893 6.796999 7.464689 34 H 2.567141 4.002365 7.426592 8.161335 7.705152 35 H 2.524434 3.308184 6.860507 7.687919 7.378574 36 H 2.561490 3.209113 6.120931 6.716075 6.166833 37 H 3.132225 3.975671 6.587788 7.728644 8.003042 38 H 3.256522 3.518554 6.231428 7.530776 8.007196 39 H 3.709476 4.676948 7.786037 9.019895 9.331818 11 12 13 14 15 11 C 0.000000 12 C 1.390008 0.000000 13 C 6.122256 5.593367 0.000000 14 C 7.482815 6.981782 1.388435 0.000000 15 C 8.442923 7.770152 2.403711 1.389167 0.000000 16 C 8.245219 7.381995 2.773128 2.405851 1.390608 17 C 7.034707 6.086637 2.407660 2.784889 2.412468 18 C 5.588800 4.530035 7.671624 8.833865 9.164805 19 O 6.815760 5.484720 6.251346 7.141940 7.032600 20 C 4.500820 3.502968 3.321176 4.516982 5.035259 21 N 4.723840 3.672902 4.410271 5.531783 5.977979 22 C 7.418404 6.095944 5.657877 6.359088 6.029499 23 H 3.714283 3.031625 2.614465 3.993848 4.782184 24 H 3.868912 3.400902 5.287707 6.463192 7.031276 25 H 3.393134 3.872665 6.264811 7.416043 8.319013 26 H 2.146710 3.390941 6.923634 8.165475 9.260322 27 H 1.083744 2.143651 6.746868 8.083863 9.097858 28 H 2.157558 1.082684 5.883789 7.252933 7.967769 29 H 5.452418 5.136988 1.086023 2.146371 3.387359 30 H 7.913964 7.577641 2.144999 1.083867 2.150159 31 H 9.483117 8.842500 3.386281 2.146807 1.084035 32 H 9.168925 8.229811 3.857136 3.388602 2.148667 33 H 7.130639 6.036248 3.382189 3.867683 3.401618 34 H 6.380038 5.398852 8.067069 9.146017 9.448964 35 H 6.144603 5.060683 8.481998 9.650065 9.906440 36 H 4.829740 3.948729 7.720497 8.955126 9.440510 37 H 7.218709 5.982357 4.759816 5.393648 5.100397 38 H 7.328064 5.985583 5.572890 6.292446 5.910445 39 H 8.493940 7.169443 6.460356 7.002982 6.506566 16 17 18 19 20 16 C 0.000000 17 C 1.390385 0.000000 18 C 8.420118 7.192987 0.000000 19 O 6.008660 4.919243 3.188952 0.000000 20 C 4.581030 3.412272 4.353771 3.534582 0.000000 21 N 5.460436 4.324277 3.347847 2.954798 1.159647 22 C 4.894741 3.944044 4.541467 1.396051 3.621843 23 H 4.542036 3.396509 5.877641 5.205463 2.123722 24 H 6.566316 5.412833 7.099085 6.713093 4.887576 25 H 8.212210 7.189423 8.329421 8.616584 6.181695 26 H 9.269929 8.197716 7.730253 8.817558 6.205132 27 H 8.961713 7.778361 5.586375 7.223829 4.959661 28 H 7.508352 6.197277 3.489158 4.800709 3.236683 29 H 3.859151 3.391344 7.637105 6.665858 3.364709 30 H 3.390519 3.868727 9.615430 8.102410 5.290962 31 H 2.150349 3.394785 10.152249 7.929651 6.067691 32 H 1.084014 2.144689 8.932656 6.255024 5.390861 33 H 2.161629 1.082993 6.751188 4.236327 3.513463 34 H 8.748005 7.614944 1.093670 3.467613 4.779273 35 H 9.060646 7.805959 1.095001 3.493140 5.203185 36 H 8.807586 7.550448 1.094643 4.082374 4.448169 37 H 4.076548 3.195696 4.887201 2.078603 3.009414 38 H 4.668963 3.643744 5.043404 2.072478 3.855057 39 H 5.335932 4.603493 5.175826 2.043610 4.621209 21 22 23 24 25 21 N 0.000000 22 C 3.421154 0.000000 23 H 3.170027 5.110368 0.000000 24 H 5.640851 6.725381 3.236347 0.000000 25 H 6.898854 8.783146 4.336877 2.477268 0.000000 26 H 6.642686 9.274692 4.854413 4.288744 2.476351 27 H 5.000574 7.944831 4.482512 4.952653 4.289148 28 H 3.066176 5.595639 3.457428 4.287374 4.955009 29 H 4.424938 6.273343 2.371673 5.120417 5.692274 30 H 6.278783 7.371413 4.671040 7.122171 7.768830 31 H 6.968947 6.859471 5.845976 8.029102 9.260997 32 H 6.169043 4.999433 5.494791 7.292727 9.088506 33 H 4.264440 3.176670 3.723139 5.326865 7.364740 34 H 3.659967 4.795234 6.523162 8.054547 9.239022 35 H 4.276613 4.873704 6.592429 7.402508 8.734539 36 H 3.516102 5.365149 5.739529 6.862775 7.794837 37 H 2.974649 1.100966 4.570209 6.639756 8.560128 38 H 3.899910 1.098214 4.919430 6.092956 8.309427 39 H 4.352787 1.095191 6.156062 7.758221 9.860409 26 27 28 29 30 26 H 0.000000 27 H 2.474749 0.000000 28 H 4.292703 2.483412 0.000000 29 H 6.103310 6.007173 5.503589 0.000000 30 H 8.399063 8.446525 7.891035 2.468154 0.000000 31 H 10.228180 10.120921 9.038180 4.282238 2.477060 32 H 10.243857 9.903563 8.309649 4.943159 4.287133 33 H 8.439307 7.905459 6.070444 4.275579 4.951458 34 H 8.515815 6.266782 4.333411 8.048663 9.891376 35 H 8.248524 6.190245 4.085153 8.494570 10.480040 36 H 6.942353 4.691693 2.880194 7.533811 9.663742 37 H 9.000213 7.726812 5.540864 5.404589 6.376400 38 H 9.070200 7.980424 5.641767 6.234841 7.351124 39 H 10.366903 8.990773 6.626298 7.149801 8.007088 31 32 33 34 35 31 H 0.000000 32 H 2.477539 0.000000 33 H 4.300138 2.490162 0.000000 34 H 10.385448 9.230293 7.218693 0.000000 35 H 10.898229 9.499682 7.243467 1.762568 0.000000 36 H 10.454809 9.422367 7.212141 1.767345 1.760379 37 H 5.929436 4.294929 2.663310 5.072072 5.423661 38 H 6.763078 4.728116 2.689131 5.486498 5.261004 39 H 7.221003 5.241682 3.823754 5.271605 5.415623 36 37 38 39 36 H 0.000000 37 H 5.590594 0.000000 38 H 5.793304 1.770856 0.000000 39 H 6.101343 1.771383 1.777184 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2872184 0.2195936 0.1464287 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2066.4406197502 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2066.4094756762 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.45880106 A.U. after 7 cycles Convg = 0.7753D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14613892D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000576417 0.000736948 -0.000305654 2 16 -0.004364238 0.002608799 0.000442643 3 7 0.001266577 -0.002745924 -0.001538040 4 6 0.002008334 0.007261545 0.010785398 5 6 0.000852749 0.002683487 0.004990974 6 13 0.003390434 -0.000677571 -0.005138001 7 8 0.003477510 0.000184549 0.003125117 8 6 -0.000162779 0.000530974 0.000246281 9 6 -0.000154854 0.000331474 0.000012646 10 6 -0.000068979 -0.000119199 0.000034663 11 6 0.000102114 -0.000189939 0.000054592 12 6 0.000739117 0.000009115 -0.000233389 13 6 -0.000203766 0.000671598 0.002072976 14 6 -0.000448772 -0.000427796 -0.000304236 15 6 0.000199426 -0.000256470 -0.000632402 16 6 0.001281020 -0.000679860 -0.000454012 17 6 0.001516230 0.000581684 0.002004536 18 6 -0.000926916 -0.000088074 0.001822155 19 8 -0.001150253 -0.000950427 0.002694248 20 6 -0.000145633 -0.001648318 -0.019994049 21 7 -0.007518415 -0.008059646 -0.000099900 22 6 -0.000172238 0.000076410 -0.000233165 23 1 -0.000131915 0.000282793 0.000575501 24 1 -0.000056554 0.000052427 0.000046761 25 1 -0.000034128 0.000034800 -0.000011012 26 1 -0.000018410 -0.000022082 -0.000007035 27 1 0.000009385 -0.000022871 0.000006236 28 1 0.000168540 -0.000002801 -0.000051923 29 1 -0.000089968 0.000007960 0.000200670 30 1 -0.000074087 -0.000114457 -0.000128938 31 1 0.000008667 -0.000028802 -0.000148353 32 1 0.000161960 -0.000120361 -0.000161894 33 1 0.000173769 0.000042254 0.000193047 34 1 -0.000042104 0.000029223 0.000117907 35 1 -0.000120367 -0.000048597 0.000081893 36 1 -0.000050755 -0.000004713 0.000108333 37 1 -0.000146401 0.000080678 -0.000072583 38 1 0.000081967 -0.000030530 0.000004290 39 1 0.000067312 0.000031721 -0.000106279 ------------------------------------------------------------------- Cartesian Forces: Max 0.019994049 RMS 0.002709897 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000493 Magnitude of corrector gradient = 0.0292010778 Magnitude of analytic gradient = 0.0293120182 Magnitude of difference = 0.0001624905 Angle between gradients (degrees)= 0.2325 Pt 13 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.885320 -1.390129 -0.628563 2 16 0 1.096410 0.003901 -1.487660 3 7 0 -0.455036 -0.084196 -1.136246 4 6 0 -0.898974 -0.577506 0.122008 5 6 0 -2.408993 -0.743809 0.149330 6 13 0 1.313555 2.560456 0.396875 7 8 0 1.788090 1.211746 -0.728129 8 6 0 1.702000 -2.650953 -1.188028 9 6 0 2.238751 -3.761529 -0.550174 10 6 0 2.943411 -3.607160 0.639100 11 6 0 3.117833 -2.343097 1.189074 12 6 0 2.590712 -1.224667 0.553958 13 6 0 -2.964973 -1.668734 1.025795 14 6 0 -4.343461 -1.777368 1.151177 15 6 0 -5.173333 -0.964909 0.388940 16 6 0 -4.620695 -0.062419 -0.513220 17 6 0 -3.240515 0.045394 -0.642333 18 6 0 2.925289 3.242237 1.229291 19 8 0 0.129380 3.608709 -0.260012 20 6 0 -0.413177 0.447511 1.225449 21 7 0 0.198173 1.343402 1.635991 22 6 0 -1.167223 3.399340 -0.733250 23 1 0 -0.423810 -1.521282 0.429062 24 1 0 1.146851 -2.762698 -2.113600 25 1 0 2.108474 -4.746286 -0.983310 26 1 0 3.363525 -4.474990 1.134128 27 1 0 3.670519 -2.223135 2.113545 28 1 0 2.740122 -0.231442 0.958172 29 1 0 -2.316595 -2.297489 1.628887 30 1 0 -4.767395 -2.493516 1.845567 31 1 0 -6.249658 -1.041063 0.493131 32 1 0 -5.266516 0.563503 -1.118383 33 1 0 -2.792737 0.739023 -1.343224 34 1 0 2.717978 3.970103 2.018815 35 1 0 3.541211 3.745355 0.476603 36 1 0 3.537155 2.444987 1.663174 37 1 0 -1.779216 2.819625 -0.025069 38 1 0 -1.170811 2.856168 -1.687723 39 1 0 -1.663680 4.363565 -0.885701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.817622 0.000000 3 N 2.727722 1.593184 0.000000 4 C 2.995999 2.628806 1.422547 0.000000 5 C 4.411799 3.940388 2.430174 1.519395 0.000000 6 Al 4.121354 3.183488 3.531650 3.849368 4.983654 7 O 2.605595 1.585623 2.622525 3.338333 4.712710 8 C 1.391504 2.739484 3.353167 3.574974 4.725038 9 C 2.398874 4.045033 4.595949 4.520526 5.585469 10 C 2.764372 4.579769 5.206973 4.920377 6.089900 11 C 2.393959 4.093832 4.824431 4.515604 5.846759 12 C 1.386836 2.812566 3.665248 3.575375 5.039047 13 C 5.132238 5.060632 3.672188 2.505187 1.390248 14 C 6.489618 6.303061 4.818608 3.789901 2.411246 15 C 7.144278 6.615882 5.036286 4.300172 2.783500 16 C 6.641111 5.799933 4.212049 3.810517 2.407258 17 C 5.323073 4.418735 2.831897 2.540677 1.393199 18 C 5.098233 4.605805 5.299766 5.517381 6.746069 19 O 5.311078 3.928983 3.840166 4.327568 5.055227 20 C 3.478128 3.136336 2.421171 1.582479 2.561358 21 N 3.930250 3.515435 3.185908 2.680627 3.655670 22 C 5.680493 4.149961 3.578357 4.076607 4.414366 23 H 2.543198 2.882894 2.125178 1.100353 2.150271 24 H 2.152816 2.836974 3.270419 3.736095 4.673413 25 H 3.382222 4.882921 5.322598 5.257870 6.140863 26 H 3.848186 5.663396 6.246205 5.863759 6.943594 27 H 3.376388 4.955241 5.670662 5.249246 6.557973 28 H 2.142655 2.956226 3.823258 3.749926 5.237378 29 H 4.855458 5.163125 4.001253 2.690479 2.147451 30 H 7.183133 7.192475 5.769963 4.648272 3.391276 31 H 8.219363 7.679857 6.094925 5.383534 3.867463 32 H 7.430032 6.398152 4.854913 4.681442 3.388452 33 H 5.189244 3.960648 2.487042 2.732489 2.138638 34 H 6.036060 5.536751 6.038192 6.112362 7.211226 35 H 5.507864 4.881993 5.765130 6.207101 7.460873 36 H 4.763269 4.673745 5.492822 5.584791 6.914970 37 H 5.613827 4.282136 3.379400 3.512400 3.622858 38 H 5.337864 3.649074 3.076069 3.890904 4.227019 39 H 6.765096 5.194913 4.615861 5.100435 5.264224 6 7 8 9 10 6 Al 0.000000 7 O 1.819295 0.000000 8 C 5.460914 3.890934 0.000000 9 C 6.459132 4.996823 1.388647 0.000000 10 C 6.383932 5.140617 2.407037 1.390952 0.000000 11 C 5.284678 4.252152 2.783877 2.410336 1.389514 12 C 3.997869 2.867762 2.420458 2.789025 2.409963 13 C 6.048751 5.827952 5.257984 5.825995 6.230251 14 C 7.168508 7.075487 6.540843 7.082161 7.530529 15 C 7.382951 7.378827 7.252570 7.977594 8.539649 16 C 6.551570 6.537753 6.865300 7.793381 8.432600 17 C 5.305190 5.162810 5.656547 6.672595 7.295490 18 C 1.937893 3.040988 6.486105 7.258828 6.874802 19 O 1.712486 2.952268 6.520561 7.671640 7.797175 20 C 2.851784 3.040740 4.460866 5.282195 5.296305 21 N 2.064147 2.852057 5.117758 5.916384 5.747885 22 C 2.852222 3.676883 6.711580 7.931723 8.238428 23 H 4.436221 3.701492 2.900035 3.614809 3.966508 24 H 5.887805 4.257573 1.085063 2.152722 3.393833 25 H 7.478320 5.972094 2.144190 1.083662 2.151032 26 H 7.365013 6.187808 3.388242 2.147328 1.083826 27 H 5.602229 4.839118 3.867620 3.392937 2.149000 28 H 3.185097 2.415112 3.396748 3.871433 3.396852 29 H 6.188333 5.892257 4.920269 5.257651 5.510225 30 H 8.038612 7.957843 7.147066 7.512225 7.883673 31 H 8.377493 8.436351 8.285343 8.974549 9.545611 32 H 7.041389 7.095068 7.674490 8.680888 9.374758 33 H 4.817385 4.646051 5.631935 6.797042 7.464738 34 H 2.567138 4.002365 7.426603 8.161342 7.705151 35 H 2.524440 3.308169 6.860499 7.687912 7.378567 36 H 2.561492 3.209118 6.120927 6.716070 6.166826 37 H 3.132161 3.975580 6.587758 7.728608 8.002992 38 H 3.256543 3.518528 6.231462 7.530807 8.007218 39 H 3.709466 4.676913 7.786056 9.019907 9.331815 11 12 13 14 15 11 C 0.000000 12 C 1.390005 0.000000 13 C 6.122250 5.593341 0.000000 14 C 7.482806 6.981755 1.388435 0.000000 15 C 8.442929 7.770142 2.403707 1.389166 0.000000 16 C 8.245248 7.382011 2.773127 2.405852 1.390608 17 C 7.034738 6.086656 2.407656 2.784893 2.412472 18 C 5.588797 4.530038 7.671651 8.833870 9.164821 19 O 6.815769 5.484727 6.251378 7.141960 7.032630 20 C 4.500761 3.502917 3.321147 4.516938 5.035252 21 N 4.723815 3.672875 4.410305 5.531788 5.978002 22 C 7.418397 6.095935 5.657873 6.359077 6.029502 23 H 3.714328 3.031654 2.614448 3.993832 4.782167 24 H 3.868914 3.400904 5.287689 6.463217 7.031321 25 H 3.393136 3.872667 6.264798 7.416062 8.319050 26 H 2.146707 3.390935 6.923634 8.165482 9.260342 27 H 1.083744 2.143650 6.746875 8.083857 9.097863 28 H 2.157561 1.082685 5.883748 7.252881 7.967733 29 H 5.452386 5.136933 1.086024 2.146374 3.387358 30 H 7.913939 7.577597 2.144998 1.083866 2.150160 31 H 9.483118 8.842486 3.386275 2.146802 1.084035 32 H 9.168969 8.229843 3.857134 3.388600 2.148662 33 H 7.130697 6.036299 3.382190 3.867687 3.401619 34 H 6.380035 5.398855 8.067125 9.146045 9.449001 35 H 6.144600 5.060686 8.482005 9.650056 9.906440 36 H 4.829736 3.948730 7.720532 8.955139 9.440533 37 H 7.218651 5.982293 4.759800 5.393630 5.100405 38 H 7.328082 5.985599 5.572874 6.292433 5.910443 39 H 8.493932 7.169436 6.460326 7.002939 6.506536 16 17 18 19 20 16 C 0.000000 17 C 1.390392 0.000000 18 C 8.420152 7.193047 0.000000 19 O 6.008703 4.919307 3.188954 0.000000 20 C 4.581070 3.412353 4.353833 3.534705 0.000000 21 N 5.460487 4.324368 3.347857 2.954857 1.159704 22 C 4.894758 3.944080 4.541464 1.396054 3.621931 23 H 4.542028 3.396497 5.877751 5.205541 2.123792 24 H 6.566378 5.412854 7.099086 6.713112 4.887574 25 H 8.212266 7.189447 8.329423 8.616607 6.181655 26 H 9.269969 8.197746 7.730247 8.817569 6.205066 27 H 8.961742 7.778399 5.586373 7.223839 4.959600 28 H 7.508341 6.197280 3.489161 4.800699 3.236620 29 H 3.859150 3.391338 7.637119 6.665877 3.364637 30 H 3.390521 3.868730 9.615407 8.102408 5.290879 31 H 2.150350 3.394791 10.152253 7.929674 6.067673 32 H 1.084014 2.144701 8.932685 6.255060 5.390910 33 H 2.161631 1.082994 6.751277 4.236416 3.513598 34 H 8.748060 7.615031 1.093670 3.467636 4.779353 35 H 9.060662 7.805994 1.095001 3.493117 5.203243 36 H 8.807627 7.550511 1.094643 4.082380 4.448217 37 H 4.076576 3.195742 4.887165 2.078603 3.009449 38 H 4.668972 3.643757 5.043417 2.072480 3.855154 39 H 5.335917 4.603503 5.175829 2.043614 4.621277 21 22 23 24 25 21 N 0.000000 22 C 3.421182 0.000000 23 H 3.170166 5.110397 0.000000 24 H 5.640876 6.725402 3.236236 0.000000 25 H 6.898861 8.783162 4.336808 2.477275 0.000000 26 H 6.642666 9.274689 4.854423 4.288744 2.476347 27 H 5.000543 7.944823 4.482590 4.952655 4.289148 28 H 3.066118 5.595608 3.457472 4.287371 4.955011 29 H 4.424951 6.273325 2.371647 5.120360 5.692224 30 H 6.278751 7.371383 4.671023 7.122203 7.768854 31 H 6.968954 6.859471 5.845958 8.029161 9.261044 32 H 6.169088 4.999451 5.494790 7.292829 9.088597 33 H 4.264568 3.176736 3.723143 5.326903 7.364783 34 H 3.659991 4.795249 6.523301 8.054558 9.239030 35 H 4.276619 4.873686 6.592505 7.402491 8.734531 36 H 3.516110 5.365147 5.739649 6.862766 7.794832 37 H 2.974629 1.100966 4.570212 6.639741 8.560103 38 H 3.899955 1.098212 4.919437 6.092995 8.309465 39 H 4.352794 1.095190 6.156079 7.758251 9.860429 26 27 28 29 30 26 H 0.000000 27 H 2.474744 0.000000 28 H 4.292702 2.483418 0.000000 29 H 6.103283 6.007159 5.503525 0.000000 30 H 8.399063 8.446497 7.890960 2.468157 0.000000 31 H 10.228198 10.120917 9.038136 4.282235 2.477056 32 H 10.243918 9.903601 8.309650 4.943158 4.287131 33 H 8.439359 7.905525 6.070483 4.275578 4.951462 34 H 8.515809 6.266778 4.333410 8.048707 9.891370 35 H 8.248514 6.190248 4.085165 8.494564 10.480005 36 H 6.942343 4.691692 2.880202 7.533833 9.663727 37 H 9.000163 7.726753 5.540775 5.404554 6.376359 38 H 9.070222 7.980441 5.641763 6.234813 7.351100 39 H 10.366898 8.990761 6.626269 7.149762 8.007024 31 32 33 34 35 31 H 0.000000 32 H 2.477535 0.000000 33 H 4.300141 2.490169 0.000000 34 H 10.385470 9.230335 7.218807 0.000000 35 H 10.898220 9.499696 7.243528 1.762567 0.000000 36 H 10.454819 9.422402 7.212231 1.767346 1.760376 37 H 5.929443 4.294961 2.663393 5.072062 5.423614 38 H 6.763077 4.728135 2.689168 5.486525 5.261000 39 H 7.220968 5.241664 3.823794 5.271618 5.415621 36 37 38 39 36 H 0.000000 37 H 5.590556 0.000000 38 H 5.793317 1.770850 0.000000 39 H 6.101344 1.771380 1.777191 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2872175 0.2195932 0.1464284 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2066.4384368721 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2066.4072928397 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.45880014 A.U. after 6 cycles Convg = 0.7805D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14601088D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000578488 0.000739108 -0.000306108 2 16 -0.004355954 0.002626284 0.000444197 3 7 0.001250227 -0.002746784 -0.001507294 4 6 0.001956982 0.007186948 0.010698996 5 6 0.000873242 0.002711803 0.005023069 6 13 0.003397020 -0.000679618 -0.005152727 7 8 0.003488218 0.000180865 0.003126304 8 6 -0.000162783 0.000532393 0.000246677 9 6 -0.000154085 0.000331335 0.000013573 10 6 -0.000068274 -0.000119979 0.000035251 11 6 0.000102063 -0.000191402 0.000055998 12 6 0.000738960 0.000010009 -0.000233657 13 6 -0.000200714 0.000669088 0.002072874 14 6 -0.000448665 -0.000431146 -0.000308804 15 6 0.000198403 -0.000254690 -0.000628584 16 6 0.001287871 -0.000685214 -0.000456496 17 6 0.001521495 0.000580066 0.002005382 18 6 -0.000927881 -0.000087877 0.001824564 19 8 -0.001153421 -0.000951019 0.002697973 20 6 -0.000062758 -0.001524903 -0.019951967 21 7 -0.007594559 -0.008167565 -0.000135238 22 6 -0.000171440 0.000075408 -0.000230306 23 1 -0.000131094 0.000310631 0.000595014 24 1 -0.000056930 0.000052422 0.000046666 25 1 -0.000034301 0.000034975 -0.000011323 26 1 -0.000018337 -0.000022418 -0.000007114 27 1 0.000009339 -0.000023025 0.000006496 28 1 0.000169142 -0.000002852 -0.000051965 29 1 -0.000091298 0.000008929 0.000203282 30 1 -0.000074403 -0.000115575 -0.000129842 31 1 0.000008177 -0.000027697 -0.000148069 32 1 0.000163232 -0.000120959 -0.000163762 33 1 0.000175026 0.000043755 0.000194903 34 1 -0.000041302 0.000029455 0.000118501 35 1 -0.000121756 -0.000049003 0.000081278 36 1 -0.000050879 -0.000004834 0.000108719 37 1 -0.000147335 0.000080927 -0.000072837 38 1 0.000082630 -0.000029989 0.000003544 39 1 0.000067653 0.000032146 -0.000107166 ------------------------------------------------------------------- Cartesian Forces: Max 0.019951967 RMS 0.002707517 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000201 Magnitude of corrector gradient = 0.0293202355 Magnitude of analytic gradient = 0.0292862776 Magnitude of difference = 0.0000708436 Angle between gradients (degrees)= 0.1216 Pt 13 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17218 NET REACTION COORDINATE UP TO THIS POINT = 2.23781 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.885858 -1.389443 -0.628848 2 16 0 1.094889 0.004814 -1.487506 3 7 0 -0.454032 -0.086386 -1.137471 4 6 0 -0.897130 -0.570799 0.132006 5 6 0 -2.408192 -0.741306 0.153983 6 13 0 1.314958 2.560174 0.394749 7 8 0 1.790520 1.211873 -0.725948 8 6 0 1.701848 -2.650457 -1.187799 9 6 0 2.238607 -3.761221 -0.550162 10 6 0 2.943347 -3.607271 0.639131 11 6 0 3.117928 -2.343275 1.189125 12 6 0 2.591401 -1.224657 0.553740 13 6 0 -2.965162 -1.668110 1.027728 14 6 0 -4.343880 -1.777767 1.150893 15 6 0 -5.173147 -0.965148 0.388350 16 6 0 -4.619500 -0.063052 -0.513643 17 6 0 -3.239102 0.045937 -0.640465 18 6 0 2.924425 3.242156 1.230990 19 8 0 0.128575 3.608046 -0.258130 20 6 0 -0.413252 0.446076 1.206909 21 7 0 0.192137 1.336917 1.635872 22 6 0 -1.167383 3.399411 -0.733466 23 1 0 -0.425309 -1.517964 0.435521 24 1 0 1.146216 -2.762114 -2.113082 25 1 0 2.108092 -4.745898 -0.983435 26 1 0 3.363320 -4.475238 1.134049 27 1 0 3.670625 -2.223390 2.113615 28 1 0 2.742005 -0.231475 0.957589 29 1 0 -2.317606 -2.297392 1.631132 30 1 0 -4.768224 -2.494798 1.844124 31 1 0 -6.249566 -1.041386 0.491472 32 1 0 -5.264712 0.562161 -1.120201 33 1 0 -2.790793 0.739505 -1.341065 34 1 0 2.717508 3.970425 2.020128 35 1 0 3.539871 3.744817 0.477511 36 1 0 3.536587 2.444933 1.664386 37 1 0 -1.780852 2.820529 -0.025878 38 1 0 -1.169894 2.855826 -1.687682 39 1 0 -1.662928 4.363922 -0.886895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.818482 0.000000 3 N 2.726121 1.590596 0.000000 4 C 2.999015 2.631024 1.429183 0.000000 5 C 4.412682 3.939893 2.432184 1.520811 0.000000 6 Al 4.119848 3.181380 3.532888 3.842572 4.981925 7 O 2.604872 1.587723 2.625421 3.337284 4.713636 8 C 1.391562 2.740199 3.350345 3.580719 4.726274 9 C 2.399157 4.045951 4.593435 4.525150 5.586452 10 C 2.764926 4.581107 5.205298 4.922052 6.089999 11 C 2.394330 4.095187 4.823432 4.514405 5.846009 12 C 1.386889 2.813865 3.664767 3.574246 5.038786 13 C 5.133643 5.060542 3.673652 2.506625 1.390184 14 C 6.490601 6.302297 4.819575 3.791436 2.411425 15 C 7.144527 6.614223 5.036905 4.301808 2.783884 16 C 6.640201 5.797177 4.211987 3.811917 2.407413 17 C 5.322186 4.416180 2.832162 2.542029 1.393309 18 C 5.097972 4.606279 5.301204 5.509144 6.742752 19 O 5.310401 3.927901 3.842069 4.320535 5.051919 20 C 3.467713 3.119146 2.404433 1.556788 2.549180 21 N 3.928190 3.513538 3.183513 2.662235 3.643723 22 C 5.680347 4.148463 3.580903 4.072426 4.412789 23 H 2.547722 2.885808 2.127098 1.100844 2.148089 24 H 2.152730 2.837229 3.266823 3.744000 4.675154 25 H 3.382442 4.883639 5.319705 5.263745 6.142255 26 H 3.848744 5.664732 6.244518 5.865165 6.943567 27 H 3.376679 4.956549 5.670021 5.246161 6.556580 28 H 2.142582 2.957586 3.824262 3.747002 5.237388 29 H 4.858084 5.164415 4.003327 2.691887 2.147460 30 H 7.184302 7.191933 5.770841 4.649568 3.391321 31 H 8.219573 7.678014 6.095384 5.385095 3.867829 32 H 7.428380 6.394535 4.854231 4.682670 3.388551 33 H 5.187555 3.957239 2.486765 2.733641 2.138773 34 H 6.036298 5.537370 6.040431 6.103551 7.208031 35 H 5.506397 4.881276 5.765201 6.199266 7.457173 36 H 4.763010 4.674451 5.493907 5.576797 6.911861 37 H 5.615353 4.281880 3.383230 3.508134 3.621129 38 H 5.336764 3.646585 3.077629 3.889399 4.226638 39 H 6.764737 5.193083 4.618383 5.096674 5.263288 6 7 8 9 10 6 Al 0.000000 7 O 1.816600 0.000000 8 C 5.459379 3.890856 0.000000 9 C 6.458019 4.996333 1.388699 0.000000 10 C 6.383475 5.139708 2.407173 1.390963 0.000000 11 C 5.284462 4.250716 2.783776 2.410165 1.389481 12 C 3.997440 2.866303 2.420159 2.788767 2.409981 13 C 6.049667 5.829767 5.258759 5.826668 6.230717 14 C 7.170211 7.077523 6.540787 7.082147 7.530781 15 C 7.383999 7.380632 7.251901 7.977025 8.539390 16 C 6.551663 6.539026 6.863570 7.791753 8.431313 17 C 5.304010 5.163701 5.655361 6.671424 7.294242 18 C 1.937726 3.039308 6.485994 7.258797 6.874976 19 O 1.712247 2.953398 6.519841 7.670958 7.796718 20 C 2.848810 3.029684 4.449359 5.274562 5.293274 21 N 2.073034 2.854585 5.113853 5.912511 5.745227 22 C 2.852929 3.678936 6.711171 7.931520 8.238672 23 H 4.434118 3.702825 2.905599 3.619423 3.969194 24 H 5.885953 4.258150 1.085055 2.152730 3.393913 25 H 7.477108 5.971783 2.144218 1.083674 2.151010 26 H 7.364738 6.186802 3.388405 2.147409 1.083830 27 H 5.602334 4.837245 3.867531 3.392831 2.148990 28 H 3.185366 2.413063 3.396482 3.871153 3.396756 29 H 6.190324 5.894698 4.922097 5.259269 5.511576 30 H 8.041052 7.960011 7.146930 7.512131 7.884029 31 H 8.378700 8.438143 8.284567 8.973939 9.545429 32 H 7.041249 7.096045 7.671926 8.678500 9.372921 33 H 4.815088 4.646496 5.630200 6.795360 7.462975 34 H 2.568621 4.001231 7.426873 8.161745 7.705818 35 H 2.521997 3.305200 6.859382 7.687002 7.378019 36 H 2.561424 3.206693 6.120803 6.716050 6.167030 37 H 3.135084 3.979016 6.588699 7.729835 8.004805 38 H 3.255521 3.520165 6.230244 7.529750 8.006524 39 H 3.709976 4.678420 7.785485 9.019607 9.332012 11 12 13 14 15 11 C 0.000000 12 C 1.390054 0.000000 13 C 6.122571 5.594346 0.000000 14 C 7.483304 6.982882 1.388545 0.000000 15 C 8.442891 7.770644 2.403780 1.389067 0.000000 16 C 8.244188 7.381445 2.772881 2.405597 1.390645 17 C 7.033318 6.085664 2.407461 2.784851 2.412734 18 C 5.588938 4.530120 7.670675 8.833702 9.164176 19 O 6.815350 5.484493 6.249997 7.141091 7.031380 20 C 4.500003 3.499417 3.318755 4.516465 5.031720 21 N 4.722673 3.672756 4.400973 5.523759 5.970100 22 C 7.418806 6.096504 5.658055 6.359569 6.029428 23 H 3.715318 3.033240 2.612299 3.991798 4.780146 24 H 3.868804 3.400629 5.288190 6.462478 7.029978 25 H 3.392990 3.872420 6.265418 7.415733 8.318191 26 H 2.146746 3.391002 6.923941 8.165633 9.260025 27 H 1.083756 2.143688 6.746936 8.084410 9.097912 28 H 2.157458 1.082675 5.885626 7.255215 7.969438 29 H 5.453669 5.139055 1.086012 2.146259 3.387256 30 H 7.914757 7.579078 2.144981 1.083868 2.150132 31 H 9.483226 8.843086 3.386394 2.146796 1.084031 32 H 9.167508 8.228810 3.856894 3.388371 2.148670 33 H 7.128700 6.034586 3.382040 3.867634 3.401813 34 H 6.380729 5.399544 8.066640 9.146610 9.449075 35 H 6.144045 5.059751 8.480447 9.649140 9.904969 36 H 4.829915 3.948772 7.719792 8.955257 9.440148 37 H 7.220744 5.984654 4.760310 5.394277 5.100059 38 H 7.327488 5.985119 5.573368 6.293002 5.910650 39 H 8.494288 7.169865 6.461192 7.004315 6.507448 16 17 18 19 20 16 C 0.000000 17 C 1.390490 0.000000 18 C 8.418963 7.190773 0.000000 19 O 6.007201 4.916915 3.188750 0.000000 20 C 4.572968 3.399755 4.354161 3.526750 0.000000 21 N 5.452723 4.315292 3.355482 2.957923 1.159354 22 C 4.894292 3.942900 4.541663 1.396059 3.613303 23 H 4.539705 3.394255 5.874711 5.202299 2.110128 24 H 6.564040 5.411540 7.099021 6.712330 4.873065 25 H 8.210375 7.188310 8.329411 8.615854 6.173441 26 H 9.268640 8.196457 7.730472 8.817098 6.203800 27 H 8.960788 7.776833 5.586415 7.223360 4.962480 28 H 7.508971 6.197126 3.489145 4.801032 3.236801 29 H 3.858893 3.391239 7.637119 6.665382 3.366475 30 H 3.390364 3.868685 9.615893 8.102025 5.293445 31 H 2.150467 3.395062 10.151735 7.928418 6.065226 32 H 1.084021 2.144698 8.931541 6.253649 5.381968 33 H 2.161688 1.082985 6.748514 4.233673 3.497281 34 H 8.747607 7.613250 1.093586 3.467615 4.783724 35 H 9.058565 7.802952 1.095068 3.492394 5.200086 36 H 8.806563 7.548343 1.094595 4.082087 4.450386 37 H 4.075645 3.194146 4.888468 2.078470 3.004683 38 H 4.668833 3.643317 5.042950 2.072553 3.841621 39 H 5.336547 4.603265 5.175674 2.043570 4.614674 21 22 23 24 25 21 N 0.000000 22 C 3.422856 0.000000 23 H 3.157915 5.108599 0.000000 24 H 5.636220 6.724617 3.242371 0.000000 25 H 6.894366 8.782784 4.341787 2.477238 0.000000 26 H 6.639983 9.274965 4.856657 4.288846 2.476407 27 H 5.000390 7.945318 4.482220 4.952557 4.289087 28 H 3.069486 5.596991 3.458249 4.287155 4.954739 29 H 4.416677 6.274385 2.370186 5.121832 5.693675 30 H 6.271410 7.372362 4.668969 7.121202 7.768285 31 H 6.961431 6.859282 5.843991 8.027589 9.260087 32 H 6.162255 4.998766 5.492450 7.289486 9.085837 33 H 4.256398 3.174861 3.721281 5.325165 7.363193 34 H 3.668858 4.795906 6.520023 8.054779 9.239430 35 H 4.283353 4.872783 6.589483 7.401413 8.733648 36 H 3.523330 5.365450 5.736836 6.862687 7.794845 37 H 2.975770 1.100968 4.568688 6.640034 8.561053 38 H 3.899772 1.098189 4.918581 6.091517 8.308271 39 H 4.355271 1.095165 6.154435 7.757269 9.859956 26 27 28 29 30 26 H 0.000000 27 H 2.474834 0.000000 28 H 4.292633 2.483235 0.000000 29 H 6.104344 6.008092 5.506481 0.000000 30 H 8.399306 8.447511 7.893801 2.467765 0.000000 31 H 10.227992 10.121199 9.039998 4.282136 2.477185 32 H 10.242068 9.902378 8.309909 4.942905 4.287040 33 H 8.437584 7.903383 6.069469 4.275582 4.951401 34 H 8.516539 6.267417 4.334230 8.049175 9.892738 35 H 8.248122 6.189784 4.083866 8.494067 10.479736 36 H 6.942626 4.691803 2.879945 7.534078 9.664529 37 H 9.002008 7.728981 5.544201 5.406192 6.377617 38 H 9.069547 7.979907 5.641971 6.235979 7.351925 39 H 10.367166 8.991247 6.627460 7.151376 8.008955 31 32 33 34 35 31 H 0.000000 32 H 2.477658 0.000000 33 H 4.300334 2.490082 0.000000 34 H 10.385734 9.230047 7.216498 0.000000 35 H 10.896835 9.497509 7.239919 1.762625 0.000000 36 H 10.454613 9.421338 7.209504 1.767645 1.760222 37 H 5.928865 4.293606 2.660894 5.073820 5.423818 38 H 6.763138 4.727628 2.688173 5.486536 5.259301 39 H 7.221808 5.242201 3.822925 5.271986 5.414242 36 37 38 39 36 H 0.000000 37 H 5.592246 0.000000 38 H 5.792767 1.770906 0.000000 39 H 6.101352 1.771248 1.777272 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2873949 0.2196646 0.1464623 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2066.9809255003 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2066.9497774933 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46010604 A.U. after 11 cycles Convg = 0.7222D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13943122D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000577364 0.000734288 -0.000300160 2 16 -0.003628161 0.002619267 0.000456097 3 7 0.000698355 -0.002921146 -0.001399599 4 6 0.000976539 0.004931465 0.007488802 5 6 0.000779233 0.002714834 0.005036305 6 13 0.003219397 -0.000708947 -0.004840356 7 8 0.003400521 -0.000115693 0.002846075 8 6 -0.000171385 0.000559411 0.000233575 9 6 -0.000178025 0.000350600 0.000004004 10 6 -0.000090125 -0.000108775 0.000019857 11 6 0.000111630 -0.000179020 0.000032716 12 6 0.000783604 0.000060737 -0.000249526 13 6 -0.000185906 0.000728745 0.002258616 14 6 -0.000419143 -0.000440321 -0.000296430 15 6 0.000244625 -0.000293577 -0.000713788 16 6 0.001350829 -0.000656722 -0.000460228 17 6 0.001520722 0.000694022 0.002162537 18 6 -0.000930317 -0.000084302 0.001826899 19 8 -0.001182354 -0.000965971 0.002693234 20 6 0.000695277 0.000517000 -0.016746656 21 7 -0.007366167 -0.007772936 -0.000546489 22 6 -0.000155462 0.000072830 -0.000215304 23 1 -0.000073083 0.000357458 0.000603455 24 1 -0.000057520 0.000049575 0.000043981 25 1 -0.000039062 0.000037951 -0.000012730 26 1 -0.000022933 -0.000022742 -0.000007530 27 1 0.000006469 -0.000021063 0.000005567 28 1 0.000160163 -0.000003874 -0.000045470 29 1 -0.000087693 0.000027981 0.000222382 30 1 -0.000074591 -0.000116355 -0.000133871 31 1 0.000012038 -0.000038280 -0.000165934 32 1 0.000170741 -0.000125011 -0.000168651 33 1 0.000173732 0.000054748 0.000207387 34 1 -0.000070203 0.000019096 0.000120994 35 1 -0.000096306 -0.000033986 0.000109783 36 1 -0.000059995 -0.000005525 0.000124503 37 1 -0.000143540 0.000082417 -0.000073303 38 1 0.000080472 -0.000029708 -0.000003340 39 1 0.000070261 0.000031528 -0.000117403 ------------------------------------------------------------------- Cartesian Forces: Max 0.016746656 RMS 0.002320187 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.885891 -1.389401 -0.628863 2 16 0 1.094896 0.004869 -1.487493 3 7 0 -0.454146 -0.086583 -1.137523 4 6 0 -0.897373 -0.571210 0.131426 5 6 0 -2.408186 -0.741148 0.154279 6 13 0 1.315015 2.560150 0.394670 7 8 0 1.790647 1.211796 -0.725889 8 6 0 1.701836 -2.650416 -1.187789 9 6 0 2.238589 -3.761193 -0.550165 10 6 0 2.943335 -3.607274 0.639128 11 6 0 3.117938 -2.343281 1.189119 12 6 0 2.591461 -1.224638 0.553720 13 6 0 -2.965167 -1.668045 1.027922 14 6 0 -4.343894 -1.777796 1.150879 15 6 0 -5.173117 -0.965177 0.388280 16 6 0 -4.619399 -0.063082 -0.513670 17 6 0 -3.239013 0.046015 -0.640285 18 6 0 2.924369 3.242152 1.231099 19 8 0 0.128517 3.607999 -0.258012 20 6 0 -0.413160 0.446496 1.206856 21 7 0 0.191991 1.336864 1.635814 22 6 0 -1.167387 3.399414 -0.733476 23 1 0 -0.425138 -1.517689 0.436001 24 1 0 1.146167 -2.762081 -2.113050 25 1 0 2.108042 -4.745858 -0.983451 26 1 0 3.363283 -4.475257 1.134041 27 1 0 3.670620 -2.223402 2.113618 28 1 0 2.742109 -0.231473 0.957580 29 1 0 -2.317658 -2.297310 1.631388 30 1 0 -4.768289 -2.494902 1.843999 31 1 0 -6.249544 -1.041457 0.491267 32 1 0 -5.264549 0.562047 -1.120369 33 1 0 -2.790649 0.739581 -1.340848 34 1 0 2.717346 3.970399 2.020235 35 1 0 3.539886 3.744845 0.477705 36 1 0 3.536500 2.444930 1.664546 37 1 0 -1.780966 2.820598 -0.025936 38 1 0 -1.169832 2.855808 -1.687693 39 1 0 -1.662859 4.363946 -0.887025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.818491 0.000000 3 N 2.726141 1.590715 0.000000 4 C 2.999006 2.630951 1.428827 0.000000 5 C 4.412781 3.939992 2.432176 1.520512 0.000000 6 Al 4.119767 3.181266 3.533092 3.843095 4.981825 7 O 2.604748 1.587698 2.625705 3.337597 4.713691 8 C 1.391558 2.740208 3.350228 3.580407 4.726386 9 C 2.399163 4.045966 4.593318 4.524910 5.586539 10 C 2.764950 4.581138 5.205251 4.922041 6.090035 11 C 2.394344 4.095212 4.823457 4.514606 5.846004 12 C 1.386896 2.813885 3.664860 3.574530 5.038827 13 C 5.133746 5.060639 3.673609 2.506497 1.390187 14 C 6.490652 6.302328 4.819453 3.791258 2.411393 15 C 7.144518 6.614189 5.036734 4.301531 2.783845 16 C 6.640120 5.797078 4.211778 3.811538 2.407363 17 C 5.322142 4.416132 2.832015 2.541610 1.393281 18 C 5.097958 4.606269 5.301434 5.509693 6.742578 19 O 5.310358 3.927857 3.842261 4.320868 5.051725 20 C 3.467856 3.119101 2.404572 1.557799 2.549224 21 N 3.928178 3.513474 3.183566 2.662826 3.643350 22 C 5.680335 4.148422 3.581081 4.072692 4.412703 23 H 2.547793 2.885917 2.127178 1.100725 2.148223 24 H 2.152732 2.837246 3.266642 3.743480 4.675294 25 H 3.382438 4.883640 5.319530 5.263379 6.142348 26 H 3.848769 5.664764 6.244456 5.865152 6.943583 27 H 3.376687 4.956566 5.670063 5.246464 6.556520 28 H 2.142594 2.957626 3.824460 3.747503 5.237422 29 H 4.858278 5.164589 4.003356 2.691936 2.147484 30 H 7.184379 7.191984 5.770728 4.649461 3.391297 31 H 8.219554 7.677962 6.095193 5.384826 3.867788 32 H 7.428224 6.394354 4.853966 4.682252 3.388488 33 H 5.187439 3.957116 2.486591 2.733178 2.138748 34 H 6.036265 5.537321 6.040604 6.104097 7.207742 35 H 5.506421 4.881332 5.765509 6.199799 7.457097 36 H 4.763018 4.674471 5.494125 5.577346 6.911678 37 H 5.615465 4.281945 3.383455 3.508541 3.621038 38 H 5.336700 3.646495 3.077752 3.889458 4.226639 39 H 6.764709 5.193008 4.618543 5.096958 5.263252 6 7 8 9 10 6 Al 0.000000 7 O 1.816574 0.000000 8 C 5.459287 3.890749 0.000000 9 C 6.457947 4.996214 1.388702 0.000000 10 C 6.383440 5.139591 2.407181 1.390962 0.000000 11 C 5.284441 4.250592 2.783769 2.410154 1.389481 12 C 3.997404 2.866167 2.420151 2.788762 2.409993 13 C 6.049678 5.829847 5.258835 5.826723 6.230743 14 C 7.170277 7.077607 6.540771 7.082125 7.530776 15 C 7.384025 7.380691 7.251827 7.976952 8.539343 16 C 6.551618 6.539040 6.863435 7.791621 8.431203 17 C 5.303883 5.163706 5.655306 6.671362 7.294165 18 C 1.937720 3.039321 6.485982 7.258790 6.874985 19 O 1.712238 2.953536 6.519784 7.670903 7.796680 20 C 2.848468 3.029515 4.449540 5.274803 5.293527 21 N 2.073173 2.854643 5.113783 5.912466 5.745240 22 C 2.852963 3.679090 6.711132 7.931493 8.238675 23 H 4.433804 3.702673 2.905818 3.619568 3.969160 24 H 5.885858 4.258083 1.085055 2.152724 3.393913 25 H 7.477023 5.971660 2.144210 1.083672 2.151012 26 H 7.364715 6.186687 3.388413 2.147411 1.083831 27 H 5.602323 4.837115 3.867524 3.392824 2.148992 28 H 3.185376 2.412959 3.396478 3.871144 3.396754 29 H 6.190372 5.894808 4.922273 5.259421 5.511681 30 H 8.041187 7.960125 7.146918 7.512113 7.884049 31 H 8.378751 8.438205 8.284469 8.973848 9.545381 32 H 7.041194 7.096026 7.671700 8.678283 9.372748 33 H 4.814870 4.646444 5.630092 6.795247 7.462843 34 H 2.568617 4.001232 7.426835 8.161720 7.705820 35 H 2.521993 3.305270 6.859422 7.687034 7.378048 36 H 2.561417 3.206681 6.120814 6.716062 6.167050 37 H 3.135257 3.979271 6.588763 7.729916 8.004927 38 H 3.255474 3.520267 6.230159 7.529675 8.006477 39 H 3.710007 4.678538 7.785429 9.019571 9.332016 11 12 13 14 15 11 C 0.000000 12 C 1.390061 0.000000 13 C 6.122589 5.594425 0.000000 14 C 7.483326 6.982960 1.388543 0.000000 15 C 8.442872 7.770673 2.403790 1.389070 0.000000 16 C 8.244099 7.381398 2.772886 2.405592 1.390645 17 C 7.033227 6.085609 2.407469 2.784837 2.412719 18 C 5.588943 4.530108 7.670590 8.833683 9.164128 19 O 6.815318 5.484468 6.249893 7.141024 7.031285 20 C 4.500202 3.499575 3.319043 4.516777 5.031906 21 N 4.722729 3.672830 4.400757 5.523633 5.969934 22 C 7.418823 6.096530 5.658064 6.359599 6.029417 23 H 3.715128 3.033085 2.612418 3.991911 4.780256 24 H 3.868798 3.400628 5.288259 6.462416 7.029855 25 H 3.392983 3.872413 6.265461 7.415675 8.318080 26 H 2.146754 3.391018 6.923943 8.165608 9.259964 27 H 1.083756 2.143687 6.746912 8.084421 9.097890 28 H 2.157450 1.082670 5.885719 7.255337 7.969518 29 H 5.453752 5.139207 1.086008 2.146256 3.387261 30 H 7.914823 7.579202 2.144976 1.083867 2.150130 31 H 9.483220 8.843123 3.386406 2.146808 1.084030 32 H 9.167373 8.228712 3.856892 3.388367 2.148673 33 H 7.128546 6.034456 3.382040 3.867617 3.401800 34 H 6.380735 5.399530 8.066455 9.146509 9.448946 35 H 6.144056 5.059748 8.480438 9.649182 9.904985 36 H 4.829926 3.948767 7.719685 8.955215 9.440080 37 H 7.220890 5.984818 4.760343 5.394323 5.100035 38 H 7.327451 5.985090 5.573423 6.293048 5.910659 39 H 8.494309 7.169886 6.461265 7.004427 6.507524 16 17 18 19 20 16 C 0.000000 17 C 1.390467 0.000000 18 C 8.418861 7.190594 0.000000 19 O 6.007072 4.916719 3.188743 0.000000 20 C 4.573000 3.399671 4.353777 3.526238 0.000000 21 N 5.452486 4.314940 3.355563 2.957813 1.158865 22 C 4.894240 3.942792 4.541669 1.396045 3.612959 23 H 4.539778 3.394327 5.874306 5.202007 2.110068 24 H 6.563868 5.411492 7.099024 6.712280 4.873218 25 H 8.210210 7.188241 8.329401 8.615783 6.173690 26 H 9.268519 8.196368 7.730489 8.817060 6.204070 27 H 8.960694 7.776713 5.586412 7.223320 4.962644 28 H 7.508977 6.197095 3.489140 4.801049 3.236897 29 H 3.858894 3.391248 7.637062 6.665305 3.366870 30 H 3.390357 3.868670 9.615946 8.102010 5.293857 31 H 2.150463 3.395041 10.151716 7.928337 6.065431 32 H 1.084014 2.144659 8.931446 6.253531 5.381942 33 H 2.161670 1.082984 6.748274 4.233425 3.497020 34 H 8.747426 7.612973 1.093590 3.467531 4.783256 35 H 9.058535 7.802866 1.095063 3.492483 5.199744 36 H 8.806444 7.548154 1.094597 4.082071 4.450060 37 H 4.075561 3.194000 4.888560 2.078457 3.004501 38 H 4.668807 3.643283 5.042925 2.072556 3.841322 39 H 5.336582 4.603224 5.175667 2.043561 4.614380 21 22 23 24 25 21 N 0.000000 22 C 3.422800 0.000000 23 H 3.157353 5.108475 0.000000 24 H 5.636115 6.724566 3.242710 0.000000 25 H 6.894296 8.782733 4.341995 2.477210 0.000000 26 H 6.640002 9.274969 4.856604 4.288843 2.476414 27 H 5.000465 7.945333 4.481926 4.952551 4.289088 28 H 3.069655 5.597068 3.458013 4.287165 4.954727 29 H 4.416513 6.274423 2.370315 5.122003 5.693820 30 H 6.271376 7.372438 4.669086 7.121124 7.768217 31 H 6.961306 6.859275 5.844105 8.027425 9.259947 32 H 6.162038 4.998707 5.492493 7.289205 9.085576 33 H 4.255985 3.174680 3.721304 5.325078 7.363080 34 H 3.668883 4.795842 6.519518 8.054746 9.239400 35 H 4.283455 4.872854 6.589190 7.401486 8.733682 36 H 3.523404 5.365455 5.736398 6.862718 7.794859 37 H 2.975808 1.100963 4.568631 6.640064 8.561102 38 H 3.899673 1.098200 4.918549 6.091425 8.308173 39 H 4.355274 1.095167 6.154347 7.757192 9.859895 26 27 28 29 30 26 H 0.000000 27 H 2.474849 0.000000 28 H 4.292633 2.483211 0.000000 29 H 6.104416 6.008118 5.506627 0.000000 30 H 8.399304 8.447579 7.893980 2.467760 0.000000 31 H 10.227932 10.121199 9.040097 4.282146 2.477196 32 H 10.241888 9.902254 8.309880 4.942899 4.287037 33 H 8.437446 7.903202 6.069360 4.275584 4.951383 34 H 8.516553 6.267425 4.334233 8.049015 9.892720 35 H 8.248154 6.189772 4.083850 8.494083 10.479836 36 H 6.942653 4.691799 2.879929 7.533998 9.664558 37 H 9.002129 7.729127 5.544424 5.406269 6.377719 38 H 9.069500 7.979869 5.641990 6.236059 7.351996 39 H 10.367175 8.991274 6.627532 7.151469 8.009119 31 32 33 34 35 31 H 0.000000 32 H 2.477663 0.000000 33 H 4.300314 2.490042 0.000000 34 H 10.385642 9.229891 7.216167 0.000000 35 H 10.896872 9.497479 7.239780 1.762624 0.000000 36 H 10.454576 9.421224 7.209260 1.767649 1.760222 37 H 5.928842 4.293505 2.660655 5.073821 5.423960 38 H 6.763137 4.727568 2.688078 5.486455 5.259351 39 H 7.221894 5.242238 3.822811 5.271929 5.414271 36 37 38 39 36 H 0.000000 37 H 5.592343 0.000000 38 H 5.792745 1.770921 0.000000 39 H 6.101350 1.771256 1.777252 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2873975 0.2196656 0.1464632 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2066.9893393583 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2066.9581911833 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46011032 A.U. after 8 cycles Convg = 0.6606D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13998034D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000572356 0.000727342 -0.000297836 2 16 -0.003672849 0.002555384 0.000448904 3 7 0.000764543 -0.002915838 -0.001530490 4 6 0.001187912 0.005266834 0.007856155 5 6 0.000713780 0.002623634 0.004925578 6 13 0.003198866 -0.000704636 -0.004792330 7 8 0.003364462 -0.000097179 0.002852265 8 6 -0.000169939 0.000553679 0.000231782 9 6 -0.000179892 0.000352598 0.000001596 10 6 -0.000091572 -0.000106875 0.000018337 11 6 0.000111930 -0.000173668 0.000028984 12 6 0.000779427 0.000055599 -0.000251231 13 6 -0.000192149 0.000738222 0.002257227 14 6 -0.000419310 -0.000428713 -0.000279801 15 6 0.000248360 -0.000298746 -0.000723577 16 6 0.001332471 -0.000640982 -0.000447415 17 6 0.001499373 0.000698127 0.002159197 18 6 -0.000928456 -0.000085172 0.001824351 19 8 -0.001169936 -0.000965145 0.002682587 20 6 0.000011781 -0.000502107 -0.017197221 21 7 -0.006744978 -0.006878989 -0.000188094 22 6 -0.000160055 0.000073081 -0.000228023 23 1 -0.000076272 0.000253228 0.000544580 24 1 -0.000057031 0.000050285 0.000044662 25 1 -0.000038939 0.000036397 -0.000012381 26 1 -0.000023318 -0.000021633 -0.000007379 27 1 0.000006983 -0.000021120 0.000005361 28 1 0.000160562 -0.000001824 -0.000045037 29 1 -0.000083848 0.000023408 0.000215744 30 1 -0.000074857 -0.000114691 -0.000131361 31 1 0.000011599 -0.000042092 -0.000167418 32 1 0.000164330 -0.000121187 -0.000167253 33 1 0.000172323 0.000050090 0.000202133 34 1 -0.000071362 0.000016543 0.000118087 35 1 -0.000091838 -0.000031617 0.000109064 36 1 -0.000060673 -0.000004207 0.000123747 37 1 -0.000143496 0.000080804 -0.000071586 38 1 0.000080003 -0.000029541 0.000002253 39 1 0.000069712 0.000030704 -0.000114163 ------------------------------------------------------------------- Cartesian Forces: Max 0.017197221 RMS 0.002319646 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002695 Magnitude of corrector gradient = 0.0250598213 Magnitude of analytic gradient = 0.0250908044 Magnitude of difference = 0.0002604953 Angle between gradients (degrees)= 0.5910 Pt 14 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.885915 -1.389372 -0.628874 2 16 0 1.094903 0.004903 -1.487486 3 7 0 -0.454226 -0.086733 -1.137595 4 6 0 -0.897515 -0.571484 0.131029 5 6 0 -2.408198 -0.741059 0.154467 6 13 0 1.315054 2.560133 0.394619 7 8 0 1.790733 1.211737 -0.725849 8 6 0 1.701826 -2.650386 -1.187783 9 6 0 2.238574 -3.761171 -0.550169 10 6 0 2.943324 -3.607275 0.639124 11 6 0 3.117945 -2.343283 1.189113 12 6 0 2.591506 -1.224623 0.553704 13 6 0 -2.965174 -1.667993 1.028073 14 6 0 -4.343905 -1.777813 1.150876 15 6 0 -5.173092 -0.965203 0.388222 16 6 0 -4.619329 -0.063098 -0.513687 17 6 0 -3.238954 0.046079 -0.640147 18 6 0 2.924328 3.242149 1.231179 19 8 0 0.128475 3.607964 -0.257925 20 6 0 -0.413172 0.446698 1.206809 21 7 0 0.191954 1.336937 1.635811 22 6 0 -1.167392 3.399417 -0.733486 23 1 0 -0.425047 -1.517705 0.436084 24 1 0 1.146137 -2.762060 -2.113032 25 1 0 2.108006 -4.745833 -0.983460 26 1 0 3.363255 -4.475266 1.134037 27 1 0 3.670617 -2.223407 2.113618 28 1 0 2.742167 -0.231468 0.957579 29 1 0 -2.317676 -2.297257 1.631544 30 1 0 -4.768333 -2.494962 1.843929 31 1 0 -6.249526 -1.041528 0.491114 32 1 0 -5.264456 0.561982 -1.120465 33 1 0 -2.790565 0.739624 -1.340717 34 1 0 2.717209 3.970371 2.020304 35 1 0 3.539925 3.744879 0.477863 36 1 0 3.536436 2.444929 1.664663 37 1 0 -1.781032 2.820638 -0.025969 38 1 0 -1.169797 2.855794 -1.687696 39 1 0 -1.662817 4.363960 -0.887105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.818493 0.000000 3 N 2.726156 1.590793 0.000000 4 C 2.998979 2.630882 1.428599 0.000000 5 C 4.412861 3.940074 2.432195 1.520352 0.000000 6 Al 4.119711 3.181193 3.533261 3.843432 4.981782 7 O 2.604656 1.587677 2.625910 3.337783 4.713745 8 C 1.391554 2.740208 3.350134 3.580177 4.726464 9 C 2.399165 4.045969 4.593228 4.524730 5.586598 10 C 2.764964 4.581153 5.205218 4.922015 6.090064 11 C 2.394352 4.095224 4.823484 4.514724 5.846014 12 C 1.386900 2.813897 3.664939 3.574705 5.038876 13 C 5.133826 5.060715 3.673603 2.506438 1.390185 14 C 6.490690 6.302354 4.819383 3.791164 2.411359 15 C 7.144507 6.614163 5.036618 4.301363 2.783796 16 C 6.640066 5.797013 4.211639 3.811301 2.407314 17 C 5.322117 4.416106 2.831925 2.541345 1.393253 18 C 5.097949 4.606267 5.301620 5.510046 6.742484 19 O 5.310326 3.927830 3.842414 4.321079 5.051612 20 C 3.467952 3.119086 2.404675 1.558392 2.549180 21 N 3.928239 3.513490 3.183734 2.663341 3.643246 22 C 5.680328 4.148399 3.581221 4.072870 4.412664 23 H 2.547774 2.885950 2.127204 1.100735 2.148342 24 H 2.152735 2.837255 3.266499 3.743119 4.675392 25 H 3.382437 4.883637 5.319399 5.263119 6.142409 26 H 3.848783 5.664779 6.244413 5.865125 6.943596 27 H 3.376691 4.956573 5.670105 5.246650 6.556494 28 H 2.142602 2.957650 3.824609 3.747810 5.237455 29 H 4.858387 5.164686 4.003372 2.691968 2.147487 30 H 7.184435 7.192022 5.770664 4.649411 3.391267 31 H 8.219537 7.677924 6.095066 5.384666 3.867740 32 H 7.428139 6.394254 4.853806 4.682004 3.388448 33 H 5.187371 3.957047 2.486484 2.732888 2.138738 34 H 6.036227 5.537273 6.040730 6.104427 7.207546 35 H 5.506464 4.881408 5.765778 6.200174 7.457104 36 H 4.763024 4.674489 5.494301 5.577697 6.911576 37 H 5.615531 4.281985 3.383627 3.508810 3.620992 38 H 5.336657 3.646440 3.077842 3.889490 4.226648 39 H 6.764689 5.192962 4.618669 5.097146 5.263239 6 7 8 9 10 6 Al 0.000000 7 O 1.816561 0.000000 8 C 5.459222 3.890666 0.000000 9 C 6.457895 4.996123 1.388702 0.000000 10 C 6.383414 5.139503 2.407186 1.390962 0.000000 11 C 5.284423 4.250499 2.783764 2.410146 1.389480 12 C 3.997377 2.866068 2.420146 2.788758 2.410000 13 C 6.049683 5.829900 5.258897 5.826768 6.230766 14 C 7.170322 7.077661 6.540762 7.082110 7.530772 15 C 7.384043 7.380724 7.251768 7.976892 8.539304 16 C 6.551585 6.539046 6.863343 7.791528 8.431127 17 C 5.303791 5.163706 5.655275 6.671324 7.294114 18 C 1.937715 3.039336 6.485974 7.258784 6.874991 19 O 1.712231 2.953635 6.519740 7.670859 7.796650 20 C 2.848338 3.029464 4.449632 5.274931 5.293679 21 N 2.073191 2.854682 5.113819 5.912518 5.745316 22 C 2.852991 3.679199 6.711104 7.931471 8.238675 23 H 4.433784 3.702651 2.905770 3.619490 3.969062 24 H 5.885795 4.258033 1.085056 2.152716 3.393911 25 H 7.476966 5.971571 2.144208 1.083673 2.151011 26 H 7.364694 6.186599 3.388418 2.147414 1.083831 27 H 5.602311 4.837019 3.867518 3.392820 2.148994 28 H 3.185375 2.412881 3.396476 3.871138 3.396755 29 H 6.190392 5.894859 4.922367 5.259498 5.511730 30 H 8.041274 7.960196 7.146915 7.512106 7.884063 31 H 8.378792 8.438245 8.284391 8.973772 9.545338 32 H 7.041168 7.096027 7.671566 8.678153 9.372647 33 H 4.814744 4.646423 5.630021 6.795172 7.462760 34 H 2.568590 4.001221 7.426793 8.161689 7.705810 35 H 2.522023 3.305359 6.859475 7.687077 7.378082 36 H 2.561409 3.206678 6.120824 6.716071 6.167065 37 H 3.135364 3.979435 6.588795 7.729957 8.004996 38 H 3.255447 3.520342 6.230100 7.529620 8.006442 39 H 3.710031 4.678624 7.785389 9.019542 9.332015 11 12 13 14 15 11 C 0.000000 12 C 1.390066 0.000000 13 C 6.122605 5.594488 0.000000 14 C 7.483343 6.983020 1.388539 0.000000 15 C 8.442857 7.770693 2.403794 1.389074 0.000000 16 C 8.244040 7.381370 2.772894 2.405593 1.390643 17 C 7.033165 6.085576 2.407479 2.784827 2.412701 18 C 5.588945 4.530099 7.670526 8.833667 9.164093 19 O 6.815291 5.484448 6.249814 7.140973 7.031215 20 C 4.500345 3.499708 3.319123 4.516884 5.031937 21 N 4.722815 3.672928 4.400728 5.523663 5.969929 22 C 7.418834 6.096550 5.658069 6.359620 6.029409 23 H 3.715027 3.033039 2.612524 3.991996 4.780322 24 H 3.868794 3.400630 5.288326 6.462383 7.029766 25 H 3.392978 3.872410 6.265502 7.415638 8.317996 26 H 2.146756 3.391026 6.923945 8.165589 9.259913 27 H 1.083755 2.143684 6.746896 8.084428 9.097871 28 H 2.157447 1.082668 5.885772 7.255409 7.969558 29 H 5.453791 5.139295 1.086004 2.146268 3.387273 30 H 7.914871 7.579293 2.144967 1.083865 2.150133 31 H 9.483211 8.843150 3.386408 2.146811 1.084031 32 H 9.167299 8.228666 3.856903 3.388369 2.148669 33 H 7.128454 6.034384 3.382051 3.867608 3.401779 34 H 6.380728 5.399508 8.066296 9.146412 9.448832 35 H 6.144075 5.059763 8.480461 9.649241 9.905028 36 H 4.829934 3.948764 7.719605 8.955183 9.440031 37 H 7.220976 5.984919 4.760358 5.394353 5.100022 38 H 7.327425 5.985071 5.573457 6.293073 5.910654 39 H 8.494321 7.169900 6.461308 7.004497 6.507570 16 17 18 19 20 16 C 0.000000 17 C 1.390449 0.000000 18 C 8.418787 7.190464 0.000000 19 O 6.006975 4.916574 3.188738 0.000000 20 C 4.572937 3.399527 4.353625 3.525965 0.000000 21 N 5.452420 4.314792 3.355507 2.957673 1.158769 22 C 4.894200 3.942709 4.541675 1.396037 3.612774 23 H 4.539818 3.394373 5.874240 5.201973 2.110223 24 H 6.563757 5.411474 7.099030 6.712247 4.873286 25 H 8.210100 7.188203 8.329397 8.615733 6.173816 26 H 9.268434 8.196307 7.730497 8.817027 6.204227 27 H 8.960629 7.776629 5.586407 7.223287 4.962772 28 H 7.508968 6.197061 3.489134 4.801050 3.237003 29 H 3.858898 3.391247 7.637009 6.665237 3.367020 30 H 3.390356 3.868659 9.615973 8.101989 5.294026 31 H 2.150464 3.395024 10.151709 7.928287 6.065481 32 H 1.084017 2.144649 8.931389 6.253454 5.381863 33 H 2.161647 1.082984 6.748132 4.233274 3.496811 34 H 8.747272 7.612748 1.093584 3.467450 4.783025 35 H 9.058548 7.802837 1.095072 3.492581 5.199648 36 H 8.806356 7.548016 1.094597 4.082057 4.449940 37 H 4.075504 3.193890 4.888610 2.078437 3.004392 38 H 4.668779 3.643249 5.042912 2.072562 3.841143 39 H 5.336595 4.603183 5.175663 2.043557 4.614220 21 22 23 24 25 21 N 0.000000 22 C 3.422749 0.000000 23 H 3.157375 5.108528 0.000000 24 H 5.636139 6.724534 3.242688 0.000000 25 H 6.894340 8.782699 4.341920 2.477192 0.000000 26 H 6.640078 9.274968 4.856494 4.288839 2.476418 27 H 5.000544 7.945343 4.481808 4.952546 4.289088 28 H 3.069768 5.597113 3.457977 4.287173 4.954723 29 H 4.416517 6.274441 2.370415 5.122097 5.693894 30 H 6.271460 7.372485 4.669175 7.121084 7.768178 31 H 6.961329 6.859280 5.844171 8.027306 9.259838 32 H 6.161982 4.998673 5.492524 7.289043 9.085420 33 H 4.255810 3.174574 3.721321 5.325024 7.363007 34 H 3.668749 4.795776 6.519394 8.054710 9.239369 35 H 4.283449 4.872940 6.589199 7.401568 8.733730 36 H 3.523356 5.365459 5.736308 6.862743 7.794872 37 H 2.975829 1.100962 4.568743 6.640080 8.561127 38 H 3.899614 1.098202 4.918596 6.091366 8.308108 39 H 4.355244 1.095166 6.154420 7.757144 9.859854 26 27 28 29 30 26 H 0.000000 27 H 2.474858 0.000000 28 H 4.292634 2.483197 0.000000 29 H 6.104442 6.008119 5.506697 0.000000 30 H 8.399302 8.447624 7.894088 2.467776 0.000000 31 H 10.227877 10.121196 9.040151 4.282159 2.477198 32 H 10.241779 9.902182 8.309864 4.942905 4.287035 33 H 8.437356 7.903091 6.069292 4.275582 4.951371 34 H 8.516551 6.267423 4.334220 8.048873 9.892673 35 H 8.248185 6.189767 4.083856 8.494108 10.479929 36 H 6.942670 4.691794 2.879920 7.533927 9.664567 37 H 9.002195 7.729211 5.544551 5.406310 6.377781 38 H 9.069463 7.979842 5.641996 6.236097 7.352035 39 H 10.367176 8.991288 6.627572 7.151520 8.009219 31 32 33 34 35 31 H 0.000000 32 H 2.477659 0.000000 33 H 4.300293 2.490021 0.000000 34 H 10.385561 9.229763 7.215938 0.000000 35 H 10.896937 9.497506 7.239744 1.762622 0.000000 36 H 10.454552 9.421153 7.209113 1.767650 1.760220 37 H 5.928840 4.293448 2.660515 5.073784 5.424081 38 H 6.763134 4.727532 2.688021 5.486379 5.259429 39 H 7.221959 5.242261 3.822746 5.271865 5.414326 36 37 38 39 36 H 0.000000 37 H 5.592393 0.000000 38 H 5.792732 1.770926 0.000000 39 H 6.101347 1.771263 1.777240 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2873984 0.2196658 0.1464636 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2066.9899038875 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2066.9587556613 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46011034 A.U. after 8 cycles Convg = 0.3418D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14028497D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000569048 0.000722867 -0.000296095 2 16 -0.003694011 0.002515263 0.000438142 3 7 0.000806759 -0.002898022 -0.001604701 4 6 0.001309026 0.005409788 0.008080011 5 6 0.000690468 0.002571492 0.004855690 6 13 0.003186187 -0.000700308 -0.004763939 7 8 0.003338928 -0.000085159 0.002853787 8 6 -0.000168996 0.000549402 0.000229410 9 6 -0.000180397 0.000350865 0.000000797 10 6 -0.000092458 -0.000104454 0.000017241 11 6 0.000112608 -0.000170242 0.000026599 12 6 0.000775151 0.000053061 -0.000251652 13 6 -0.000196006 0.000741148 0.002249403 14 6 -0.000418980 -0.000419980 -0.000267445 15 6 0.000248339 -0.000303706 -0.000725921 16 6 0.001312257 -0.000628273 -0.000438696 17 6 0.001481207 0.000700637 0.002146195 18 6 -0.000920671 -0.000084439 0.001812029 19 8 -0.001161904 -0.000962142 0.002671213 20 6 -0.000143892 -0.000776400 -0.017303590 21 7 -0.006613385 -0.006690884 -0.000131438 22 6 -0.000162085 0.000071520 -0.000228680 23 1 -0.000095155 0.000243879 0.000516440 24 1 -0.000056876 0.000051346 0.000045237 25 1 -0.000038983 0.000036978 -0.000011958 26 1 -0.000023450 -0.000021675 -0.000007232 27 1 0.000007460 -0.000021368 0.000005447 28 1 0.000161259 -0.000001441 -0.000045331 29 1 -0.000082598 0.000020390 0.000214501 30 1 -0.000076193 -0.000114452 -0.000129782 31 1 0.000012328 -0.000043839 -0.000169213 32 1 0.000164624 -0.000121177 -0.000165057 33 1 0.000173191 0.000047440 0.000201720 34 1 -0.000072724 0.000018279 0.000121142 35 1 -0.000094317 -0.000033411 0.000112714 36 1 -0.000060971 -0.000004449 0.000124899 37 1 -0.000144401 0.000080604 -0.000071971 38 1 0.000080495 -0.000030296 0.000002753 39 1 0.000069119 0.000031160 -0.000112671 ------------------------------------------------------------------- Cartesian Forces: Max 0.017303590 RMS 0.002325746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001600 Magnitude of corrector gradient = 0.0249696664 Magnitude of analytic gradient = 0.0251567843 Magnitude of difference = 0.0003013115 Angle between gradients (degrees)= 0.5399 Pt 14 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.885897 -1.389395 -0.628866 2 16 0 1.094900 0.004878 -1.487492 3 7 0 -0.454173 -0.086625 -1.137545 4 6 0 -0.897404 -0.571288 0.131279 5 6 0 -2.408194 -0.741129 0.154319 6 13 0 1.315026 2.560148 0.394657 7 8 0 1.790668 1.211777 -0.725883 8 6 0 1.701834 -2.650409 -1.187789 9 6 0 2.238585 -3.761188 -0.550166 10 6 0 2.943332 -3.607273 0.639127 11 6 0 3.117940 -2.343280 1.189117 12 6 0 2.591472 -1.224634 0.553716 13 6 0 -2.965168 -1.668029 1.027961 14 6 0 -4.343894 -1.777799 1.150881 15 6 0 -5.173109 -0.965186 0.388265 16 6 0 -4.619383 -0.063084 -0.513672 17 6 0 -3.239003 0.046034 -0.640249 18 6 0 2.924361 3.242151 1.231114 19 8 0 0.128507 3.607989 -0.257990 20 6 0 -0.413153 0.446563 1.206860 21 7 0 0.191972 1.336880 1.635841 22 6 0 -1.167389 3.399414 -0.733476 23 1 0 -0.425077 -1.517776 0.435870 24 1 0 1.146177 -2.762087 -2.113057 25 1 0 2.108040 -4.745856 -0.983450 26 1 0 3.363279 -4.475255 1.134042 27 1 0 3.670616 -2.223397 2.113618 28 1 0 2.742076 -0.231472 0.957599 29 1 0 -2.317634 -2.297301 1.631386 30 1 0 -4.768283 -2.494886 1.844019 31 1 0 -6.249536 -1.041468 0.491261 32 1 0 -5.264553 0.562057 -1.120342 33 1 0 -2.790671 0.739578 -1.340857 34 1 0 2.717308 3.970390 2.020239 35 1 0 3.539921 3.744862 0.477750 36 1 0 3.536494 2.444930 1.664557 37 1 0 -1.780944 2.820582 -0.025931 38 1 0 -1.169844 2.855816 -1.687697 39 1 0 -1.662868 4.363941 -0.887010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.818491 0.000000 3 N 2.726149 1.590744 0.000000 4 C 2.998981 2.630906 1.428729 0.000000 5 C 4.412804 3.940017 2.432177 1.520481 0.000000 6 Al 4.119755 3.181249 3.533145 3.843190 4.981823 7 O 2.604722 1.587686 2.625762 3.337631 4.713707 8 C 1.391557 2.740208 3.350206 3.580325 4.726408 9 C 2.399163 4.045966 4.593296 4.524848 5.586555 10 C 2.764952 4.581140 5.205244 4.922029 6.090044 11 C 2.394345 4.095213 4.823467 4.514639 5.846011 12 C 1.386897 2.813886 3.664885 3.574572 5.038844 13 C 5.133765 5.060660 3.673601 2.506497 1.390185 14 C 6.490659 6.302335 4.819428 3.791246 2.411380 15 C 7.144514 6.614184 5.036697 4.301494 2.783826 16 C 6.640109 5.797067 4.211739 3.811478 2.407347 17 C 5.322141 4.416133 2.831991 2.541540 1.393273 18 C 5.097955 4.606266 5.301490 5.509796 6.742563 19 O 5.310350 3.927850 3.842305 4.320924 5.051701 20 C 3.467890 3.119109 2.404621 1.558009 2.549243 21 N 3.928213 3.513506 3.183636 2.662997 3.643335 22 C 5.680333 4.148417 3.581119 4.072734 4.412695 23 H 2.547694 2.885849 2.127128 1.100776 2.148302 24 H 2.152740 2.837261 3.266625 3.743377 4.675341 25 H 3.382441 4.883644 5.319503 5.263300 6.142371 26 H 3.848771 5.664765 6.244447 5.865144 6.943590 27 H 3.376685 4.956563 5.670074 5.246517 6.556515 28 H 2.142592 2.957621 3.824476 3.747546 5.237393 29 H 4.858262 5.164573 4.003317 2.691931 2.147463 30 H 7.184385 7.191989 5.770701 4.649453 3.391279 31 H 8.219551 7.677959 6.095159 5.384791 3.867770 32 H 7.428233 6.394364 4.853950 4.682202 3.388487 33 H 5.187461 3.957139 2.486598 2.733133 2.138770 34 H 6.036249 5.537299 6.040635 6.104192 7.207694 35 H 5.506449 4.881371 5.765610 6.199923 7.457130 36 H 4.763014 4.674468 5.494176 5.577451 6.911664 37 H 5.615439 4.281919 3.383468 3.508581 3.621011 38 H 5.336712 3.646505 3.077794 3.889466 4.226648 39 H 6.764706 5.193005 4.618577 5.096993 5.263233 6 7 8 9 10 6 Al 0.000000 7 O 1.816576 0.000000 8 C 5.459273 3.890724 0.000000 9 C 6.457936 4.996187 1.388702 0.000000 10 C 6.383434 5.139565 2.407182 1.390962 0.000000 11 C 5.284437 4.250565 2.783768 2.410152 1.389481 12 C 3.997397 2.866140 2.420151 2.788762 2.409994 13 C 6.049679 5.829856 5.258852 5.826735 6.230749 14 C 7.170288 7.077616 6.540768 7.082119 7.530772 15 C 7.384031 7.380696 7.251811 7.976935 8.539331 16 C 6.551612 6.539041 6.863416 7.791600 8.431185 17 C 5.303864 5.163707 5.655305 6.671358 7.294156 18 C 1.937718 3.039328 6.485979 7.258788 6.874985 19 O 1.712234 2.953563 6.519772 7.670890 7.796670 20 C 2.848424 3.029500 4.449578 5.274847 5.293571 21 N 2.073204 2.854684 5.113809 5.912491 5.745265 22 C 2.852969 3.679118 6.711125 7.931486 8.238672 23 H 4.433861 3.702655 2.905663 3.619428 3.969067 24 H 5.885858 4.258076 1.085056 2.152715 3.393909 25 H 7.477014 5.971637 2.144214 1.083673 2.151008 26 H 7.364708 6.186659 3.388415 2.147414 1.083830 27 H 5.602315 4.837085 3.867522 3.392824 2.148995 28 H 3.185360 2.412935 3.396476 3.871143 3.396757 29 H 6.190357 5.894785 4.922251 5.259398 5.511658 30 H 8.041186 7.960125 7.146920 7.512113 7.884046 31 H 8.378757 8.438213 8.284454 8.973831 9.545367 32 H 7.041196 7.096046 7.671703 8.678284 9.372748 33 H 4.814897 4.646486 5.630102 6.795256 7.462858 34 H 2.568598 4.001224 7.426817 8.161707 7.705812 35 H 2.522025 3.305319 6.859451 7.687058 7.378066 36 H 2.561414 3.206677 6.120811 6.716060 6.167050 37 H 3.135243 3.979270 6.588732 7.729885 8.004898 38 H 3.255487 3.520310 6.230165 7.529681 8.006488 39 H 3.710012 4.678569 7.785422 9.019563 9.332011 11 12 13 14 15 11 C 0.000000 12 C 1.390062 0.000000 13 C 6.122592 5.594440 0.000000 14 C 7.483328 6.982972 1.388540 0.000000 15 C 8.442867 7.770676 2.403789 1.389072 0.000000 16 C 8.244086 7.381392 2.772889 2.405593 1.390644 17 C 7.033215 6.085604 2.407472 2.784833 2.412711 18 C 5.588942 4.530105 7.670574 8.833678 9.164121 19 O 6.815309 5.484460 6.249869 7.141008 7.031266 20 C 4.500239 3.499609 3.319079 4.516818 5.031929 21 N 4.722757 3.672866 4.400742 5.523630 5.969928 22 C 7.418823 6.096532 5.658060 6.359600 6.029414 23 H 3.715078 3.033049 2.612510 3.991989 4.780317 24 H 3.868798 3.400635 5.288300 6.462429 7.029854 25 H 3.392980 3.872414 6.265479 7.415671 8.318065 26 H 2.146751 3.391018 6.923945 8.165603 9.259951 27 H 1.083755 2.143683 6.746904 8.084416 9.097879 28 H 2.157453 1.082669 5.885685 7.255305 7.969482 29 H 5.453731 5.139193 1.086004 2.146275 3.387273 30 H 7.914821 7.579209 2.144963 1.083864 2.150137 31 H 9.483213 8.843125 3.386399 2.146801 1.084031 32 H 9.167375 8.228721 3.856898 3.388362 2.148658 33 H 7.128567 6.034484 3.382059 3.867615 3.401778 34 H 6.380729 5.399518 8.066407 9.146477 9.448912 35 H 6.144069 5.059764 8.480466 9.649219 9.905021 36 H 4.829926 3.948763 7.719669 8.955212 9.440074 37 H 7.220863 5.984795 4.760326 5.394321 5.100037 38 H 7.327465 5.985106 5.573434 6.293052 5.910652 39 H 8.494306 7.169886 6.461251 7.004418 6.507512 16 17 18 19 20 16 C 0.000000 17 C 1.390460 0.000000 18 C 8.418844 7.190564 0.000000 19 O 6.007047 4.916682 3.188741 0.000000 20 C 4.573002 3.399656 4.353723 3.526159 0.000000 21 N 5.452471 4.314911 3.355565 2.957797 1.158821 22 C 4.894228 3.942769 4.541670 1.396043 3.612908 23 H 4.539820 3.394364 5.874356 5.202054 2.110259 24 H 6.563866 5.411516 7.099034 6.712287 4.873273 25 H 8.210193 7.188244 8.329401 8.615774 6.173741 26 H 9.268501 8.196358 7.730487 8.817048 6.204114 27 H 8.960675 7.776691 5.586406 7.223304 4.962667 28 H 7.508934 6.197050 3.489140 4.801028 3.236871 29 H 3.858893 3.391233 7.637032 6.665268 3.366906 30 H 3.390360 3.868664 9.615926 8.101980 5.293888 31 H 2.150471 3.395039 10.151708 7.928321 6.065450 32 H 1.084017 2.144673 8.931437 6.253514 5.381941 33 H 2.161640 1.082985 6.748297 4.233437 3.497044 34 H 8.747381 7.612911 1.093583 3.467500 4.783172 35 H 9.058566 7.802887 1.095074 3.492534 5.199728 36 H 8.806427 7.548125 1.094597 4.082067 4.450019 37 H 4.075556 3.193969 4.888536 2.078428 3.004429 38 H 4.668793 3.643273 5.042939 2.072569 3.841295 39 H 5.336564 4.603196 5.175667 2.043564 4.614318 21 22 23 24 25 21 N 0.000000 22 C 3.422801 0.000000 23 H 3.157490 5.108537 0.000000 24 H 5.636158 6.724576 3.242557 0.000000 25 H 6.894322 8.782729 4.341849 2.477202 0.000000 26 H 6.640023 9.274965 4.856518 4.288838 2.476413 27 H 5.000481 7.945328 4.481901 4.952551 4.289087 28 H 3.069654 5.597051 3.457982 4.287170 4.954728 29 H 4.416493 6.274408 2.370378 5.121999 5.693802 30 H 6.271355 7.372428 4.669161 7.121144 7.768222 31 H 6.961295 6.859274 5.844165 8.027426 9.259932 32 H 6.162025 4.998701 5.492543 7.289230 9.085582 33 H 4.256015 3.174695 3.721350 5.325103 7.363090 34 H 3.668851 4.795814 6.519569 8.054740 9.239389 35 H 4.283493 4.872901 6.589258 7.401532 8.733709 36 H 3.523411 5.365456 5.736441 6.862726 7.794858 37 H 2.975778 1.100962 4.568696 6.640054 8.561075 38 H 3.899694 1.098199 4.918590 6.091446 8.308183 39 H 4.355262 1.095165 6.154408 7.757203 9.859891 26 27 28 29 30 26 H 0.000000 27 H 2.474851 0.000000 28 H 4.292635 2.483210 0.000000 29 H 6.104393 6.008090 5.506569 0.000000 30 H 8.399300 8.447568 7.893940 2.467779 0.000000 31 H 10.227916 10.121186 9.040059 4.282155 2.477193 32 H 10.241887 9.902247 8.309852 4.942901 4.287030 33 H 8.437459 7.903218 6.069361 4.275585 4.951378 34 H 8.516545 6.267417 4.334221 8.048963 9.892671 35 H 8.248166 6.189771 4.083876 8.494089 10.479857 36 H 6.942651 4.691793 2.879934 7.533967 9.664539 37 H 9.002099 7.729094 5.544373 5.406242 6.377704 38 H 9.069510 7.979878 5.641991 6.236052 7.351993 39 H 10.367169 8.991265 6.627514 7.151446 8.009097 31 32 33 34 35 31 H 0.000000 32 H 2.477651 0.000000 33 H 4.300294 2.490026 0.000000 34 H 10.385606 9.229848 7.216160 0.000000 35 H 10.896908 9.497520 7.239852 1.762619 0.000000 36 H 10.454568 9.421215 7.209283 1.767655 1.760212 37 H 5.928848 4.293506 2.660669 5.073770 5.423983 38 H 6.763132 4.727564 2.688093 5.486440 5.259415 39 H 7.221884 5.242223 3.822817 5.271899 5.414318 36 37 38 39 36 H 0.000000 37 H 5.592317 0.000000 38 H 5.792759 1.770918 0.000000 39 H 6.101349 1.771259 1.777249 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2873975 0.2196654 0.1464633 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2066.9885087264 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2066.9573605318 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46010872 A.U. after 7 cycles Convg = 0.6543D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14011101D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000571524 0.000725944 -0.000298267 2 16 -0.003683733 0.002542324 0.000443191 3 7 0.000783271 -0.002898070 -0.001565916 4 6 0.001225730 0.005276554 0.007932400 5 6 0.000715210 0.002614490 0.004903013 6 13 0.003195264 -0.000704808 -0.004785515 7 8 0.003356870 -0.000091355 0.002855686 8 6 -0.000168218 0.000551152 0.000229970 9 6 -0.000179090 0.000351133 0.000002145 10 6 -0.000090962 -0.000105422 0.000018389 11 6 0.000111940 -0.000171677 0.000028257 12 6 0.000774823 0.000053810 -0.000250564 13 6 -0.000189239 0.000739235 0.002250155 14 6 -0.000417519 -0.000424698 -0.000274552 15 6 0.000248459 -0.000300506 -0.000719135 16 6 0.001320722 -0.000637521 -0.000440589 17 6 0.001490898 0.000698934 0.002149305 18 6 -0.000921112 -0.000084180 0.001814252 19 8 -0.001166050 -0.000963382 0.002677090 20 6 -0.000053782 -0.000626241 -0.017245613 21 7 -0.006685394 -0.006793305 -0.000161754 22 6 -0.000161212 0.000069991 -0.000223137 23 1 -0.000095459 0.000281534 0.000544988 24 1 -0.000057651 0.000051927 0.000045514 25 1 -0.000039413 0.000037540 -0.000012450 26 1 -0.000023499 -0.000022230 -0.000007453 27 1 0.000007251 -0.000021741 0.000005778 28 1 0.000162810 -0.000001395 -0.000045357 29 1 -0.000085229 0.000021667 0.000219438 30 1 -0.000077175 -0.000116993 -0.000131937 31 1 0.000011803 -0.000042051 -0.000169622 32 1 0.000167869 -0.000122708 -0.000169100 33 1 0.000176590 0.000049356 0.000205829 34 1 -0.000071822 0.000018424 0.000122512 35 1 -0.000097358 -0.000034433 0.000112307 36 1 -0.000061565 -0.000004505 0.000125992 37 1 -0.000147185 0.000080829 -0.000072867 38 1 0.000081951 -0.000029645 0.000001619 39 1 0.000069681 0.000032025 -0.000114001 ------------------------------------------------------------------- Cartesian Forces: Max 0.017245613 RMS 0.002320845 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000685 Magnitude of corrector gradient = 0.0251636893 Magnitude of analytic gradient = 0.0251037728 Magnitude of difference = 0.0001609171 Angle between gradients (degrees)= 0.3405 Pt 14 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17190 NET REACTION COORDINATE UP TO THIS POINT = 2.40971 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.886519 -1.388604 -0.629190 2 16 0 1.093398 0.005910 -1.487313 3 7 0 -0.453438 -0.089339 -1.139038 4 6 0 -0.896049 -0.565520 0.139964 5 6 0 -2.407429 -0.738308 0.159638 6 13 0 1.316570 2.559805 0.392348 7 8 0 1.793403 1.211699 -0.723551 8 6 0 1.701648 -2.649807 -1.187538 9 6 0 2.238387 -3.760803 -0.550167 10 6 0 2.943230 -3.607388 0.639144 11 6 0 3.118063 -2.343467 1.189145 12 6 0 2.592321 -1.224574 0.553440 13 6 0 -2.965379 -1.667220 1.030427 14 6 0 -4.344353 -1.778260 1.150587 15 6 0 -5.172837 -0.965518 0.387470 16 6 0 -4.617945 -0.063772 -0.514153 17 6 0 -3.237379 0.046803 -0.637898 18 6 0 2.923353 3.242059 1.233100 19 8 0 0.127552 3.607201 -0.255801 20 6 0 -0.413224 0.445883 1.188124 21 7 0 0.185756 1.330575 1.635665 22 6 0 -1.167565 3.399493 -0.733726 23 1 0 -0.426345 -1.514317 0.442812 24 1 0 1.145414 -2.761408 -2.112461 25 1 0 2.107521 -4.745369 -0.983612 26 1 0 3.362968 -4.475543 1.133944 27 1 0 3.670714 -2.223681 2.113687 28 1 0 2.744219 -0.231491 0.956991 29 1 0 -2.318745 -2.297013 1.634241 30 1 0 -4.769295 -2.496414 1.842286 31 1 0 -6.249382 -1.042051 0.489015 32 1 0 -5.262378 0.560452 -1.122556 33 1 0 -2.788366 0.740225 -1.338172 34 1 0 2.716350 3.970618 2.021828 35 1 0 3.538679 3.744428 0.479223 36 1 0 3.535683 2.444872 1.666213 37 1 0 -1.782867 2.821658 -0.026881 38 1 0 -1.168773 2.855412 -1.687668 39 1 0 -1.661947 4.364358 -0.888521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819364 0.000000 3 N 2.724598 1.588418 0.000000 4 C 3.001958 2.632957 1.434746 0.000000 5 C 4.413969 3.939810 2.434297 1.521352 0.000000 6 Al 4.118047 3.178885 3.534973 3.837581 4.979946 7 O 2.603681 1.589738 2.629378 3.337262 4.714821 8 C 1.391604 2.740924 3.347050 3.585323 4.727920 9 C 2.399455 4.046896 4.590462 4.528885 5.587745 10 C 2.765558 4.582534 5.203456 4.923638 6.090246 11 C 2.394745 4.096616 4.822567 4.513864 5.845295 12 C 1.386967 2.815232 3.664681 3.574079 5.038753 13 C 5.135453 5.060836 3.675070 2.507748 1.390129 14 C 6.491780 6.301660 4.820172 3.792480 2.411463 15 C 7.144726 6.612427 5.036928 4.302578 2.784065 16 C 6.639011 5.794078 4.211206 3.812103 2.407359 17 C 5.321165 4.413480 2.831961 2.542013 1.393298 18 C 5.097665 4.606739 5.303581 5.502766 6.738908 19 O 5.309562 3.926675 3.844745 4.314624 5.047987 20 C 3.457860 3.101847 2.388256 1.534502 2.537113 21 N 3.926334 3.511630 3.181776 2.646242 3.630914 22 C 5.680161 4.146836 3.584160 4.069198 4.410982 23 H 2.552320 2.888961 2.129213 1.101161 2.146408 24 H 2.152654 2.837528 3.262489 3.750055 4.677399 25 H 3.382651 4.884344 5.316134 5.268301 6.143967 26 H 3.849381 5.666159 6.242610 5.866473 6.943606 27 H 3.376993 4.957907 5.669592 5.244083 6.555033 28 H 2.142552 2.959086 3.826036 3.745752 5.237567 29 H 4.861335 5.166263 4.005530 2.693511 2.147528 30 H 7.185770 7.191594 5.771388 4.650622 3.391260 31 H 8.219694 7.675970 6.095177 5.385824 3.867991 32 H 7.426235 6.390341 4.852670 4.682585 3.388442 33 H 5.185472 3.953423 2.485904 2.733262 2.138834 34 H 6.036371 5.537775 6.043334 6.096506 7.203808 35 H 5.505110 4.880900 5.766588 6.193348 7.453406 36 H 4.762788 4.675255 5.495884 5.570649 6.908181 37 H 5.617248 4.281846 3.387946 3.505318 3.619147 38 H 5.335434 3.643792 3.079652 3.888109 4.226303 39 H 6.764277 5.191007 4.621545 5.093926 5.262280 6 7 8 9 10 6 Al 0.000000 7 O 1.813832 0.000000 8 C 5.457506 3.890364 0.000000 9 C 6.456637 4.995383 1.388756 0.000000 10 C 6.382883 5.138350 2.407334 1.390971 0.000000 11 C 5.284159 4.248804 2.783648 2.409954 1.389447 12 C 3.996875 2.864332 2.419833 2.788490 2.410039 13 C 6.050618 5.831863 5.259847 5.827568 6.231294 14 C 7.172153 7.079852 6.540685 7.082055 7.531013 15 C 7.385142 7.382625 7.250933 7.976153 8.538932 16 C 6.551592 6.540341 6.861361 7.789648 8.429631 17 C 5.302361 5.164599 5.654007 6.670050 7.292727 18 C 1.937547 3.037701 6.485841 7.258739 6.875180 19 O 1.711987 2.955043 6.518900 7.670056 7.796106 20 C 2.845015 3.018307 4.438441 5.267723 5.291141 21 N 2.082206 2.857370 5.109975 5.908747 5.742839 22 C 2.853777 3.681559 6.710615 7.931206 8.238919 23 H 4.431565 3.703897 2.911312 3.624018 3.971591 24 H 5.883763 4.258467 1.085049 2.152706 3.393988 25 H 7.475589 5.971011 2.144225 1.083684 2.150988 26 H 7.364362 6.185349 3.388595 2.147502 1.083835 27 H 5.602387 4.834879 3.867414 3.392701 2.148989 28 H 3.185645 2.410616 3.396205 3.870844 3.396662 29 H 6.192454 5.897458 4.924476 5.261347 5.513228 30 H 8.043967 7.962576 7.146780 7.511997 7.884469 31 H 8.380115 8.440148 8.283392 8.972944 9.545031 32 H 7.040945 7.096998 7.668614 8.675387 9.370511 33 H 4.812075 4.646790 5.628076 6.793265 7.460745 34 H 2.570017 4.000071 7.426956 8.162015 7.706456 35 H 2.519653 3.302631 6.858500 7.686280 7.377624 36 H 2.561328 3.204250 6.120729 6.716079 6.167310 37 H 3.138603 3.983343 6.589833 7.731307 8.007010 38 H 3.254348 3.522187 6.228714 7.528410 8.005649 39 H 3.710607 4.680376 7.784709 9.019165 9.332211 11 12 13 14 15 11 C 0.000000 12 C 1.390125 0.000000 13 C 6.122971 5.595667 0.000000 14 C 7.483890 6.984311 1.388646 0.000000 15 C 8.442775 7.771251 2.403882 1.388986 0.000000 16 C 8.242818 7.380728 2.772679 2.405344 1.390674 17 C 7.031580 6.084495 2.407315 2.784766 2.412918 18 C 5.589092 4.530157 7.669372 8.833457 9.163356 19 O 6.814798 5.484159 6.248210 7.139962 7.029771 20 C 4.500052 3.496649 3.317163 4.516857 5.028620 21 N 4.721906 3.673085 4.391212 5.515618 5.961925 22 C 7.419274 6.097174 5.658264 6.360168 6.029312 23 H 3.715822 3.034557 2.610625 3.990162 4.778434 24 H 3.868671 3.400357 5.289009 6.461549 7.028170 25 H 3.392816 3.872152 6.266233 7.415202 8.316896 26 H 2.146805 3.391118 6.924260 8.165685 9.259453 27 H 1.083767 2.143716 6.746914 8.085003 9.097868 28 H 2.157336 1.082654 5.887803 7.257949 7.971382 29 H 5.455195 5.141676 1.085986 2.146186 3.387205 30 H 7.915832 7.581035 2.144944 1.083867 2.150111 31 H 9.483295 8.843822 3.386537 2.146815 1.084028 32 H 9.165615 8.227489 3.856690 3.388144 2.148669 33 H 7.126177 6.032448 3.381921 3.867530 3.401926 34 H 6.381411 5.400145 8.065367 9.146704 9.448589 35 H 6.143564 5.058862 8.478948 9.648472 9.903663 36 H 4.830133 3.948800 7.718635 8.955204 9.439505 37 H 7.223320 5.987573 4.760910 5.395079 5.099635 38 H 7.326756 5.984537 5.574051 6.293721 5.910857 39 H 8.494711 7.170371 6.462294 7.006070 6.508616 16 17 18 19 20 16 C 0.000000 17 C 1.390504 0.000000 18 C 8.417398 7.187831 0.000000 19 O 6.005208 4.913776 3.188519 0.000000 20 C 4.564775 3.386661 4.353547 3.517284 0.000000 21 N 5.444397 4.305230 3.363075 2.960415 1.158339 22 C 4.893622 3.941300 4.541894 1.396024 3.603657 23 H 4.537551 3.392188 5.870958 5.198539 2.097152 24 H 6.561108 5.410107 7.098976 6.711364 4.859005 25 H 8.207900 7.186959 8.329370 8.614837 6.166011 26 H 9.266872 8.194852 7.730748 8.816465 6.203467 27 H 8.959499 7.774835 5.586439 7.222718 4.966064 28 H 7.509584 6.196824 3.489108 4.801392 3.237546 29 H 3.858663 3.391161 7.636873 6.664561 3.369497 30 H 3.390200 3.868595 9.616548 8.101555 5.297206 31 H 2.150573 3.395246 10.151174 7.926890 6.063286 32 H 1.084022 2.144610 8.930080 6.251823 5.372770 33 H 2.161661 1.082974 6.744950 4.230089 3.479958 34 H 8.746393 7.610345 1.093499 3.467209 4.786758 35 H 9.056473 7.799702 1.095140 3.492117 5.196199 36 H 8.805051 7.545463 1.094551 4.081727 4.451785 37 H 4.074408 3.191985 4.890071 2.078265 2.999410 38 H 4.668572 3.642724 5.042408 2.072653 3.827122 39 H 5.337266 4.602834 5.175501 2.043510 4.607191 21 22 23 24 25 21 N 0.000000 22 C 3.424312 0.000000 23 H 3.144992 5.106777 0.000000 24 H 5.631493 6.723650 3.248859 0.000000 25 H 6.889912 8.782221 4.346822 2.477105 0.000000 26 H 6.637575 9.275241 4.858541 4.288933 2.476489 27 H 5.000618 7.945866 4.481174 4.952435 4.289026 28 H 3.073497 5.598626 3.458685 4.286979 4.954434 29 H 4.408165 6.275560 2.369239 5.123850 5.695563 30 H 6.264268 7.373602 4.667360 7.119974 7.767502 31 H 6.953787 6.859101 5.842339 8.025389 9.258565 32 H 6.154919 4.997884 5.490196 7.285222 9.082205 33 H 4.247072 3.172389 3.719410 5.323118 7.361193 34 H 3.677344 4.796254 6.515699 8.054834 9.239685 35 H 4.290238 4.872264 6.586133 7.400706 8.732970 36 H 3.530524 5.365775 5.733197 6.862733 7.794920 37 H 2.977056 1.100964 4.567432 6.640414 8.562146 38 H 3.899284 1.098194 4.917792 6.089711 8.306724 39 H 4.357679 1.095145 6.152884 7.756020 9.859263 26 27 28 29 30 26 H 0.000000 27 H 2.474972 0.000000 28 H 4.292568 2.482974 0.000000 29 H 6.105584 6.009066 5.509869 0.000000 30 H 8.399547 8.448775 7.897247 2.467435 0.000000 31 H 10.227515 10.121468 9.042171 4.282100 2.477332 32 H 10.239610 9.900748 8.310071 4.942672 4.286939 33 H 8.435313 7.900620 6.068073 4.275582 4.951285 34 H 8.517282 6.268062 4.335018 8.048951 9.893918 35 H 8.247876 6.189284 4.082568 8.493674 10.479908 36 H 6.943002 4.691892 2.879640 7.533977 9.665400 37 H 9.004236 7.731690 5.548354 5.408075 6.379217 38 H 9.068686 7.979231 5.642225 6.237387 7.352984 39 H 10.367449 8.991819 6.628880 7.153292 8.011436 31 32 33 34 35 31 H 0.000000 32 H 2.477771 0.000000 33 H 4.300436 2.489889 0.000000 34 H 10.385601 9.229111 7.212970 0.000000 35 H 10.895716 9.495368 7.235998 1.762674 0.000000 36 H 10.454277 9.419880 7.205952 1.767957 1.760057 37 H 5.928250 4.291917 2.657607 5.075458 5.424620 38 H 6.763191 4.726923 2.686865 5.486185 5.257934 39 H 7.222979 5.242860 3.821694 5.272063 5.413091 36 37 38 39 36 H 0.000000 37 H 5.594239 0.000000 38 H 5.792147 1.771007 0.000000 39 H 6.101348 1.771150 1.777294 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2875769 0.2197368 0.1464987 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2067.5341600563 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2067.5030077498 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46119003 A.U. after 11 cycles Convg = 0.7163D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13395034D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000550461 0.000699405 -0.000284379 2 16 -0.002817760 0.002412137 0.000423846 3 7 0.000200232 -0.003047129 -0.001523084 4 6 0.000227702 0.002769565 0.004362809 5 6 0.000539884 0.002465890 0.004696933 6 13 0.002918694 -0.000706856 -0.004292104 7 8 0.003149119 -0.000414228 0.002483030 8 6 -0.000174601 0.000566329 0.000206594 9 6 -0.000206575 0.000366347 -0.000011542 10 6 -0.000117062 -0.000087444 -0.000002090 11 6 0.000124096 -0.000148333 -0.000005062 12 6 0.000809413 0.000108617 -0.000267086 13 6 -0.000181531 0.000802484 0.002415028 14 6 -0.000380363 -0.000411073 -0.000228577 15 6 0.000296573 -0.000353191 -0.000819057 16 6 0.001336916 -0.000567820 -0.000422364 17 6 0.001432201 0.000819056 0.002274414 18 6 -0.000906957 -0.000081607 0.001782410 19 8 -0.001168507 -0.000964337 0.002613556 20 6 0.000682268 0.001470142 -0.013291079 21 7 -0.006138042 -0.005951837 -0.000557561 22 6 -0.000143419 0.000065326 -0.000209850 23 1 -0.000030698 0.000270543 0.000498966 24 1 -0.000056455 0.000048329 0.000042290 25 1 -0.000044035 0.000039468 -0.000013080 26 1 -0.000029019 -0.000020957 -0.000007779 27 1 0.000004395 -0.000018664 0.000003265 28 1 0.000149567 -0.000001973 -0.000038117 29 1 -0.000076448 0.000041209 0.000231119 30 1 -0.000075651 -0.000110984 -0.000131421 31 1 0.000017329 -0.000058638 -0.000189925 32 1 0.000169032 -0.000122242 -0.000165820 33 1 0.000168819 0.000056982 0.000212695 34 1 -0.000106423 0.000005104 0.000122651 35 1 -0.000061832 -0.000014332 0.000144695 36 1 -0.000072028 -0.000004620 0.000142342 37 1 -0.000138158 0.000080474 -0.000072857 38 1 0.000077320 -0.000029944 -0.000003307 39 1 0.000071544 0.000028800 -0.000120502 ------------------------------------------------------------------- Cartesian Forces: Max 0.013291079 RMS 0.001874982 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.886565 -1.388546 -0.629212 2 16 0 1.093414 0.005977 -1.487299 3 7 0 -0.453601 -0.089640 -1.139170 4 6 0 -0.896368 -0.566143 0.139101 5 6 0 -2.407451 -0.738129 0.160010 6 13 0 1.316648 2.559773 0.392248 7 8 0 1.793574 1.211581 -0.723471 8 6 0 1.701630 -2.649747 -1.187526 9 6 0 2.238357 -3.760761 -0.550172 10 6 0 2.943209 -3.607390 0.639138 11 6 0 3.118079 -2.343472 1.189133 12 6 0 2.592411 -1.224544 0.553408 13 6 0 -2.965393 -1.667116 1.030724 14 6 0 -4.344375 -1.778293 1.150582 15 6 0 -5.172788 -0.965571 0.387354 16 6 0 -4.617808 -0.063802 -0.514185 17 6 0 -3.237263 0.046927 -0.637628 18 6 0 2.923270 3.242052 1.233262 19 8 0 0.127468 3.607130 -0.255628 20 6 0 -0.413149 0.446432 1.188151 21 7 0 0.185634 1.330655 1.635605 22 6 0 -1.167572 3.399496 -0.733743 23 1 0 -0.426163 -1.514147 0.443245 24 1 0 1.145337 -2.761350 -2.112411 25 1 0 2.107438 -4.745309 -0.983634 26 1 0 3.362904 -4.475568 1.133933 27 1 0 3.670710 -2.223697 2.113687 28 1 0 2.744385 -0.231485 0.956972 29 1 0 -2.318815 -2.296889 1.634617 30 1 0 -4.769405 -2.496561 1.842105 31 1 0 -6.249345 -1.042202 0.488660 32 1 0 -5.262146 0.560291 -1.122801 33 1 0 -2.788143 0.740330 -1.337846 34 1 0 2.716061 3.970562 2.021998 35 1 0 3.538732 3.744490 0.479558 36 1 0 3.535533 2.444868 1.666483 37 1 0 -1.783045 2.821759 -0.026976 38 1 0 -1.168675 2.855377 -1.687678 39 1 0 -1.661842 4.364393 -0.888711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819367 0.000000 3 N 2.724627 1.588581 0.000000 4 C 3.001894 2.632818 1.434251 0.000000 5 C 4.414124 3.939972 2.434325 1.520983 0.000000 6 Al 4.117938 3.178742 3.535309 3.838342 4.979860 7 O 2.603496 1.589696 2.629786 3.337681 4.714925 8 C 1.391597 2.740924 3.346865 3.584820 4.728074 9 C 2.399460 4.046902 4.590281 4.528485 5.587861 10 C 2.765588 4.582564 5.203389 4.923573 6.090303 11 C 2.394763 4.096641 4.822619 4.514116 5.845314 12 C 1.386977 2.815255 3.664835 3.574454 5.038847 13 C 5.135610 5.060988 3.675048 2.507589 1.390129 14 C 6.491856 6.301713 4.820025 3.792250 2.411400 15 C 7.144703 6.612376 5.036691 4.302202 2.783973 16 C 6.638904 5.793952 4.210926 3.811594 2.407267 17 C 5.321116 4.413432 2.831779 2.541447 1.393244 18 C 5.097648 4.606735 5.303948 5.503560 6.738717 19 O 5.309498 3.926623 3.845049 4.315120 5.047757 20 C 3.458127 3.101897 2.388605 1.536006 2.537223 21 N 3.926401 3.511604 3.182019 2.647281 3.630612 22 C 5.680144 4.146791 3.584438 4.069607 4.410900 23 H 2.552382 2.889099 2.129322 1.101049 2.146609 24 H 2.152647 2.837527 3.262182 3.749240 4.677566 25 H 3.382640 4.884327 5.315860 5.267714 6.144074 26 H 3.849411 5.666188 6.242521 5.866404 6.943628 27 H 3.377003 4.957924 5.669676 5.244491 6.554984 28 H 2.142575 2.959147 3.826362 3.746464 5.237676 29 H 4.861608 5.166513 4.005605 2.693586 2.147569 30 H 7.185892 7.191681 5.771260 4.650500 3.391217 31 H 8.219649 7.675885 6.094904 5.385461 3.867896 32 H 7.426013 6.390091 4.852296 4.682015 3.388330 33 H 5.185284 3.953238 2.485640 2.732591 2.138771 34 H 6.036308 5.537695 6.043590 6.097264 7.203412 35 H 5.505187 4.881043 5.767110 6.194157 7.453394 36 H 4.762812 4.675305 5.496236 5.571430 6.907966 37 H 5.617419 4.281960 3.388310 3.505946 3.619067 38 H 5.335328 3.643662 3.079824 3.888196 4.226322 39 H 6.764233 5.190908 4.621795 5.094363 5.262270 6 7 8 9 10 6 Al 0.000000 7 O 1.813811 0.000000 8 C 5.457380 3.890199 0.000000 9 C 6.456536 4.995202 1.388758 0.000000 10 C 6.382833 5.138175 2.407343 1.390969 0.000000 11 C 5.284126 4.248619 2.783638 2.409938 1.389447 12 C 3.996824 2.864134 2.419823 2.788483 2.410054 13 C 6.050630 5.831969 5.259972 5.827657 6.231339 14 C 7.172243 7.079960 6.540670 7.082027 7.531006 15 C 7.385178 7.382691 7.250815 7.976034 8.538853 16 C 6.551529 6.540353 6.861180 7.789467 8.429481 17 C 5.302183 5.164601 5.653946 6.669974 7.292627 18 C 1.937536 3.037735 6.485824 7.258728 6.875190 19 O 1.711972 2.955240 6.518814 7.669969 7.796044 20 C 2.844621 3.018175 4.438745 5.268085 5.291505 21 N 2.082273 2.857428 5.109982 5.908791 5.742948 22 C 2.853829 3.681775 6.710557 7.931162 8.238918 23 H 4.431345 3.703789 2.911444 3.624060 3.971487 24 H 5.883622 4.258349 1.085048 2.152698 3.393987 25 H 7.475468 5.970823 2.144209 1.083681 2.150991 26 H 7.364325 6.185176 3.388603 2.147502 1.083836 27 H 5.602370 4.834692 3.867403 3.392690 2.148990 28 H 3.185666 2.410471 3.396204 3.870831 3.396658 29 H 6.192514 5.897600 4.924732 5.261563 5.513374 30 H 8.044168 7.962737 7.146777 7.511985 7.884509 31 H 8.380201 8.440222 8.283224 8.972782 9.544940 32 H 7.040868 7.096958 7.668292 8.675075 9.370263 33 H 4.811747 4.646683 5.627902 6.793081 7.460531 34 H 2.569974 4.000070 7.426883 8.161961 7.706442 35 H 2.519690 3.302800 6.858599 7.686358 7.377685 36 H 2.561314 3.204264 6.120758 6.716104 6.167342 37 H 3.138866 3.983715 6.589933 7.731427 8.007193 38 H 3.254274 3.522311 6.228578 7.528284 8.005561 39 H 3.710648 4.680537 7.784625 9.019107 9.332210 11 12 13 14 15 11 C 0.000000 12 C 1.390134 0.000000 13 C 6.123004 5.595792 0.000000 14 C 7.483925 6.984429 1.388639 0.000000 15 C 8.442745 7.771291 2.403890 1.388994 0.000000 16 C 8.242702 7.380673 2.772695 2.405347 1.390669 17 C 7.031460 6.084431 2.407335 2.784748 2.412882 18 C 5.589094 4.530138 7.669245 8.833424 9.163287 19 O 6.814745 5.484119 6.248053 7.139860 7.029633 20 C 4.500348 3.496920 3.317502 4.517228 5.028836 21 N 4.722052 3.673250 4.391069 5.515596 5.961835 22 C 7.419295 6.097211 5.658274 6.360209 6.029297 23 H 3.715613 3.034435 2.610789 3.990299 4.778547 24 H 3.868659 3.400351 5.289116 6.461460 7.027970 25 H 3.392806 3.872142 6.266301 7.415117 8.316714 26 H 2.146816 3.391139 6.924261 8.165643 9.259347 27 H 1.083766 2.143713 6.746885 8.085020 9.097834 28 H 2.157321 1.082648 5.887957 7.258141 7.971510 29 H 5.455313 5.141894 1.085984 2.146188 3.387216 30 H 7.915947 7.581233 2.144942 1.083865 2.150105 31 H 9.483280 8.843873 3.386546 2.146830 1.084025 32 H 9.165426 8.227355 3.856694 3.388148 2.148675 33 H 7.125932 6.032241 3.381914 3.867505 3.401903 34 H 6.381402 5.400108 8.065045 9.146500 9.448355 35 H 6.143592 5.058881 8.478969 9.648564 9.903725 36 H 4.830148 3.948798 7.718461 8.955122 9.439392 37 H 7.223541 5.987823 4.760953 5.395139 5.099597 38 H 7.326686 5.984479 5.574123 6.293781 5.910864 39 H 8.494735 7.170397 6.462398 7.006233 6.508733 16 17 18 19 20 16 C 0.000000 17 C 1.390469 0.000000 18 C 8.417251 7.187574 0.000000 19 O 6.005018 4.913490 3.188508 0.000000 20 C 4.564805 3.386546 4.353071 3.516643 0.000000 21 N 5.444187 4.304855 3.363030 2.960149 1.157846 22 C 4.893543 3.941138 4.541904 1.396007 3.603251 23 H 4.537627 3.392274 5.870627 5.198309 2.097361 24 H 6.560864 5.410045 7.098972 6.711277 4.859265 25 H 8.207669 7.186869 8.329355 8.614727 6.166375 26 H 9.266700 8.194730 7.730770 8.816401 6.203837 27 H 8.959375 7.774675 5.586433 7.222657 4.966298 28 H 7.509614 6.196804 3.489097 4.801418 3.237751 29 H 3.858677 3.391183 7.636780 6.664440 3.369971 30 H 3.390192 3.868575 9.616633 8.101537 5.297719 31 H 2.150553 3.395198 10.151165 7.926790 6.063539 32 H 1.084010 2.144547 8.929945 6.251652 5.372730 33 H 2.161648 1.082968 6.744587 4.229720 3.479603 34 H 8.746082 7.609900 1.093511 3.467055 4.786099 35 H 9.056476 7.799627 1.095128 3.492290 5.195831 36 H 8.804869 7.545185 1.094554 4.081700 4.451364 37 H 4.074275 3.191760 4.890220 2.078257 2.999221 38 H 4.668534 3.642670 5.042363 2.072652 3.826777 39 H 5.337314 4.602771 5.175488 2.043495 4.606844 21 22 23 24 25 21 N 0.000000 22 C 3.424191 0.000000 23 H 3.144666 5.106748 0.000000 24 H 5.631444 6.723563 3.249078 0.000000 25 H 6.889927 8.782140 4.346898 2.477069 0.000000 26 H 6.637691 9.275239 4.858404 4.288928 2.476499 27 H 5.000774 7.945888 4.480871 4.952423 4.289026 28 H 3.073765 5.598745 3.458542 4.286990 4.954418 29 H 4.408100 6.275611 2.369427 5.124090 5.695763 30 H 6.264395 7.373715 4.667515 7.119866 7.767409 31 H 6.953769 6.859108 5.842452 8.025108 9.258319 32 H 6.154719 4.997797 5.490221 7.284810 9.081824 33 H 4.246558 3.172122 3.719395 5.322967 7.361006 34 H 3.677154 4.796127 6.515218 8.054759 9.239623 35 H 4.290257 4.872415 6.585968 7.400851 8.733053 36 H 3.530474 5.365781 5.732814 6.862783 7.794949 37 H 2.977123 1.100957 4.567529 6.640449 8.562218 38 H 3.899120 1.098207 4.917814 6.089554 8.306565 39 H 4.357626 1.095145 6.152906 7.755895 9.859166 26 27 28 29 30 26 H 0.000000 27 H 2.474992 0.000000 28 H 4.292566 2.482938 0.000000 29 H 6.105674 6.009100 5.510090 0.000000 30 H 8.399549 8.448891 7.897535 2.467450 0.000000 31 H 10.227400 10.121469 9.042331 4.282116 2.477337 32 H 10.239346 9.900574 8.310048 4.942674 4.286934 33 H 8.435085 7.900337 6.067906 4.275570 4.951258 34 H 8.517286 6.268062 4.335006 8.048663 9.893848 35 H 8.247937 6.189269 4.082559 8.493720 10.480095 36 H 6.943043 4.691883 2.879616 7.533835 9.665431 37 H 9.004414 7.731915 5.548700 5.408187 6.379368 38 H 9.068597 7.979161 5.642245 6.237492 7.353085 39 H 10.367453 8.991854 6.628987 7.153424 8.011679 31 32 33 34 35 31 H 0.000000 32 H 2.477772 0.000000 33 H 4.300403 2.489849 0.000000 34 H 10.385443 9.228840 7.212434 0.000000 35 H 10.895823 9.495374 7.235833 1.762673 0.000000 36 H 10.454223 9.419707 7.205576 1.767955 1.760062 37 H 5.928230 4.291760 2.657245 5.075431 5.424880 38 H 6.763193 4.726839 2.686723 5.486028 5.258052 39 H 7.223130 5.242917 3.821533 5.271941 5.413170 36 37 38 39 36 H 0.000000 37 H 5.594383 0.000000 38 H 5.792105 1.771020 0.000000 39 H 6.101336 1.771158 1.777271 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2875787 0.2197373 0.1464996 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2067.5374630589 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2067.5063106187 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46119648 A.U. after 8 cycles Convg = 0.8558D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13461577D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000544612 0.000690593 -0.000278983 2 16 -0.002872885 0.002326872 0.000402866 3 7 0.000289268 -0.003034896 -0.001673851 4 6 0.000521579 0.003254992 0.004917040 5 6 0.000482963 0.002350323 0.004556573 6 13 0.002896513 -0.000697730 -0.004235655 7 8 0.003097454 -0.000385083 0.002493633 8 6 -0.000173268 0.000559789 0.000205172 9 6 -0.000208764 0.000367387 -0.000014284 10 6 -0.000119608 -0.000084502 -0.000004456 11 6 0.000124931 -0.000142795 -0.000009783 12 6 0.000803890 0.000102319 -0.000269973 13 6 -0.000192119 0.000806905 0.002407758 14 6 -0.000383797 -0.000394403 -0.000206731 15 6 0.000298110 -0.000361319 -0.000830638 16 6 0.001311813 -0.000545779 -0.000406854 17 6 0.001400976 0.000820229 0.002260843 18 6 -0.000906108 -0.000080710 0.001784749 19 8 -0.001153672 -0.000961979 0.002597344 20 6 -0.000051632 0.000312124 -0.013862266 21 7 -0.005513978 -0.005050081 -0.000180404 22 6 -0.000146990 0.000065552 -0.000225645 23 1 -0.000040698 0.000169053 0.000428639 24 1 -0.000056219 0.000048287 0.000041488 25 1 -0.000043593 0.000036712 -0.000012634 26 1 -0.000029022 -0.000019822 -0.000007246 27 1 0.000005501 -0.000018510 0.000003157 28 1 0.000149400 -0.000000036 -0.000038420 29 1 -0.000072492 0.000037254 0.000220628 30 1 -0.000075519 -0.000108140 -0.000126402 31 1 0.000015317 -0.000063709 -0.000190237 32 1 0.000157564 -0.000115355 -0.000163175 33 1 0.000165382 0.000053237 0.000203392 34 1 -0.000106853 0.000000589 0.000116477 35 1 -0.000054907 -0.000010642 0.000141619 36 1 -0.000072234 -0.000003507 0.000140476 37 1 -0.000137075 0.000078199 -0.000069268 38 1 0.000076096 -0.000029818 0.000002025 39 1 0.000070066 0.000028401 -0.000116976 ------------------------------------------------------------------- Cartesian Forces: Max 0.013862266 RMS 0.001876716 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000007596 Magnitude of corrector gradient = 0.0202741833 Magnitude of analytic gradient = 0.0202997883 Magnitude of difference = 0.0004752940 Angle between gradients (degrees)= 1.3404 Pt 15 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.886596 -1.388508 -0.629227 2 16 0 1.093431 0.006013 -1.487294 3 7 0 -0.453712 -0.089864 -1.139316 4 6 0 -0.896534 -0.566537 0.138532 5 6 0 -2.407488 -0.738046 0.160223 6 13 0 1.316700 2.559752 0.392189 7 8 0 1.793678 1.211490 -0.723420 8 6 0 1.701616 -2.649704 -1.187520 9 6 0 2.238332 -3.760730 -0.550178 10 6 0 2.943191 -3.607388 0.639130 11 6 0 3.118093 -2.343472 1.189119 12 6 0 2.592478 -1.224522 0.553382 13 6 0 -2.965407 -1.667035 1.030948 14 6 0 -4.344392 -1.778310 1.150591 15 6 0 -5.172751 -0.965619 0.387258 16 6 0 -4.617720 -0.063811 -0.514201 17 6 0 -3.237193 0.047027 -0.637432 18 6 0 2.923212 3.242048 1.233378 19 8 0 0.127409 3.607078 -0.255506 20 6 0 -0.413183 0.446694 1.188186 21 7 0 0.185629 1.330849 1.635607 22 6 0 -1.167579 3.399498 -0.733759 23 1 0 -0.426074 -1.514305 0.443126 24 1 0 1.145297 -2.761318 -2.112390 25 1 0 2.107386 -4.745275 -0.983644 26 1 0 3.362859 -4.475577 1.133928 27 1 0 3.670710 -2.223702 2.113682 28 1 0 2.744461 -0.231476 0.956968 29 1 0 -2.318824 -2.296809 1.634818 30 1 0 -4.769470 -2.496623 1.842031 31 1 0 -6.249317 -1.042339 0.488418 32 1 0 -5.262043 0.560220 -1.122907 33 1 0 -2.788042 0.740383 -1.337677 34 1 0 2.715832 3.970509 2.022097 35 1 0 3.538821 3.744554 0.479815 36 1 0 3.535431 2.444867 1.666664 37 1 0 -1.783130 2.821811 -0.027020 38 1 0 -1.168630 2.855351 -1.687679 39 1 0 -1.661787 4.364410 -0.888817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819362 0.000000 3 N 2.724649 1.588689 0.000000 4 C 3.001817 2.632696 1.433948 0.000000 5 C 4.414237 3.940098 2.434375 1.520811 0.000000 6 Al 4.117867 3.178662 3.535580 3.838806 4.979845 7 O 2.603362 1.589662 2.630067 3.337902 4.715009 8 C 1.391591 2.740910 3.346722 3.584464 4.728169 9 C 2.399459 4.046892 4.590146 4.528197 5.587927 10 C 2.765602 4.582571 5.203345 4.923501 6.090340 11 C 2.394770 4.096648 4.822670 4.514251 5.845345 12 C 1.386983 2.815265 3.664962 3.574668 5.038937 13 C 5.135727 5.061107 3.675068 2.507536 1.390127 14 C 6.491911 6.301759 4.819950 3.792147 2.411343 15 C 7.144681 6.612341 5.036537 4.301995 2.783885 16 C 6.638839 5.793879 4.210750 3.811302 2.407192 17 C 5.321094 4.413417 2.831677 2.541115 1.393199 18 C 5.097638 4.606743 5.304237 5.504042 6.738633 19 O 5.309452 3.926598 3.845283 4.315413 5.047637 20 C 3.458314 3.101980 2.388892 1.536893 2.537236 21 N 3.926532 3.511667 3.182354 2.648090 3.630611 22 C 5.680133 4.146773 3.584652 4.069864 4.410879 23 H 2.552295 2.889080 2.129300 1.101078 2.146767 24 H 2.152651 2.837527 3.261958 3.748705 4.677679 25 H 3.382639 4.884312 5.315666 5.267320 6.144135 26 H 3.849424 5.666194 6.242462 5.866331 6.943640 27 H 3.377004 4.957925 5.669755 5.244724 6.554972 28 H 2.142584 2.959175 3.826587 3.746859 5.237747 29 H 4.861735 5.166629 4.005630 2.693626 2.147564 30 H 7.185977 7.191746 5.771195 4.650459 3.391170 31 H 8.219614 7.675834 6.094733 5.385266 3.867811 32 H 7.425921 6.389990 4.852105 4.681717 3.388275 33 H 5.185202 3.953165 2.485508 2.732221 2.138757 34 H 6.036241 5.537620 6.043771 6.097688 7.203157 35 H 5.505283 4.881202 5.767552 6.194704 7.453484 36 H 4.762827 4.675342 5.496511 5.571899 6.907863 37 H 5.617501 4.282023 3.388569 3.506332 3.619042 38 H 5.335266 3.643597 3.079951 3.888239 4.226348 39 H 6.764205 5.190860 4.621985 5.094634 5.262282 6 7 8 9 10 6 Al 0.000000 7 O 1.813809 0.000000 8 C 5.457295 3.890075 0.000000 9 C 6.456466 4.995068 1.388757 0.000000 10 C 6.382795 5.138046 2.407347 1.390968 0.000000 11 C 5.284101 4.248487 2.783630 2.409928 1.389447 12 C 3.996789 2.863994 2.419818 2.788479 2.410063 13 C 6.050634 5.832033 5.260071 5.827728 6.231375 14 C 7.172302 7.080023 6.540665 7.082009 7.531002 15 C 7.385203 7.382719 7.250724 7.975938 8.538788 16 C 6.551486 6.540352 6.861065 7.789349 8.429383 17 C 5.302060 5.164594 5.653918 6.669932 7.292565 18 C 1.937527 3.037774 6.485815 7.258721 6.875195 19 O 1.711962 2.955374 6.518750 7.669903 7.795994 20 C 2.844489 3.018177 4.438923 5.268287 5.291719 21 N 2.082213 2.857460 5.110094 5.908926 5.743109 22 C 2.853870 3.681919 6.710516 7.931128 8.238914 23 H 4.431455 3.703794 2.911220 3.623829 3.971318 24 H 5.883544 4.258268 1.085049 2.152685 3.393982 25 H 7.475394 5.970694 2.144209 1.083683 2.150989 26 H 7.364292 6.185047 3.388608 2.147506 1.083835 27 H 5.602351 4.834557 3.867395 3.392685 2.148994 28 H 3.185661 2.410362 3.396201 3.870825 3.396660 29 H 6.192523 5.897638 4.924842 5.261648 5.513422 30 H 8.044279 7.962824 7.146788 7.511985 7.884537 31 H 8.380270 8.440265 8.283099 8.972654 9.544863 32 H 7.040845 7.096967 7.668138 8.674921 9.370144 33 H 4.811594 4.646656 5.627812 6.792982 7.460423 34 H 2.569904 4.000052 7.426809 8.161903 7.706414 35 H 2.519773 3.302985 6.858707 7.686445 7.377751 36 H 2.561299 3.204282 6.120775 6.716121 6.167363 37 H 3.139005 3.983925 6.589969 7.731474 8.007276 38 H 3.254242 3.522405 6.228491 7.528201 8.005505 39 H 3.710680 4.680651 7.784568 9.019063 9.332203 11 12 13 14 15 11 C 0.000000 12 C 1.390138 0.000000 13 C 6.123035 5.595889 0.000000 14 C 7.483954 6.984519 1.388631 0.000000 15 C 8.442722 7.771319 2.403890 1.389001 0.000000 16 C 8.242631 7.380646 2.772716 2.405358 1.390663 17 C 7.031389 6.084401 2.407356 2.784739 2.412846 18 C 5.589094 4.530124 7.669153 8.833398 9.163242 19 O 6.814703 5.484088 6.247938 7.139784 7.029537 20 C 4.500548 3.497132 3.317593 4.517351 5.028877 21 N 4.722216 3.673424 4.391121 5.515723 5.961910 22 C 7.419309 6.097238 5.658280 6.360237 6.029289 23 H 3.715527 3.034434 2.610952 3.990416 4.778610 24 H 3.868653 3.400355 5.289226 6.461426 7.027838 25 H 3.392799 3.872140 6.266368 7.415071 8.316584 26 H 2.146818 3.391148 6.924266 8.165613 9.259263 27 H 1.083765 2.143707 6.746869 8.085034 9.097808 28 H 2.157318 1.082645 5.888030 7.258238 7.971561 29 H 5.455354 5.142002 1.085976 2.146216 3.387237 30 H 7.916022 7.581368 2.144928 1.083861 2.150110 31 H 9.483264 8.843910 3.386539 2.146827 1.084027 32 H 9.165346 8.227317 3.856720 3.388156 2.148664 33 H 7.125818 6.032159 3.381937 3.867495 3.401864 34 H 6.381381 5.400064 8.064785 9.146323 9.448164 35 H 6.143629 5.058922 8.479034 9.648679 9.903826 36 H 4.830156 3.948793 7.718339 8.955063 9.439318 37 H 7.223650 5.987956 4.760967 5.395178 5.099586 38 H 7.326644 5.984450 5.574164 6.293811 5.910851 39 H 8.494748 7.170415 6.462449 7.006323 6.508797 16 17 18 19 20 16 C 0.000000 17 C 1.390441 0.000000 18 C 8.417150 7.187397 0.000000 19 O 6.004881 4.913285 3.188501 0.000000 20 C 4.564742 3.386391 4.352882 3.516321 0.000000 21 N 5.444164 4.304720 3.362861 2.959884 1.157796 22 C 4.893485 3.941021 4.541915 1.395997 3.603060 23 H 4.537654 3.392307 5.870700 5.198365 2.097808 24 H 6.560726 5.410039 7.098983 6.711228 4.859424 25 H 8.207529 7.186831 8.329351 8.614656 6.166575 26 H 9.266588 8.194653 7.730778 8.816347 6.204046 27 H 8.959296 7.774571 5.586422 7.222605 4.966461 28 H 7.509605 6.196762 3.489087 4.801412 3.237915 29 H 3.858690 3.391178 7.636690 6.664327 3.370127 30 H 3.390197 3.868561 9.616661 8.101497 5.297911 31 H 2.150551 3.395165 10.151169 7.926735 6.063609 32 H 1.084015 2.144545 8.929876 6.251553 5.372661 33 H 2.161612 1.082969 6.744411 4.229525 3.479395 34 H 8.745830 7.609554 1.093499 3.466914 4.785752 35 H 9.056538 7.799635 1.095145 3.492468 5.195768 36 H 8.804743 7.544993 1.094553 4.081677 4.451200 37 H 4.074194 3.191602 4.890282 2.078222 2.999110 38 H 4.668488 3.642616 5.042349 2.072663 3.826608 39 H 5.337323 4.602705 5.175483 2.043491 4.606675 21 22 23 24 25 21 N 0.000000 22 C 3.424088 0.000000 23 H 3.145011 5.106892 0.000000 24 H 5.631542 6.723517 3.248832 0.000000 25 H 6.890058 8.782093 4.346637 2.477048 0.000000 26 H 6.637850 9.275232 4.858225 4.288921 2.476502 27 H 5.000917 7.945901 4.480808 4.952416 4.289026 28 H 3.073927 5.598802 3.458609 4.287002 4.954414 29 H 4.408196 6.275622 2.369587 5.124204 5.695846 30 H 6.264596 7.373775 4.667652 7.119830 7.767369 31 H 6.953891 6.859132 5.842513 8.024924 9.258142 32 H 6.154705 4.997756 5.490237 7.284621 9.081638 33 H 4.246385 3.171988 3.719377 5.322898 7.360910 34 H 3.676834 4.796006 6.515207 8.054692 9.239566 35 H 4.290189 4.872579 6.586147 7.401004 8.733150 36 H 3.530321 5.365785 5.732853 6.862824 7.794972 37 H 2.977131 1.100957 4.567771 6.640465 8.562244 38 H 3.899019 1.098208 4.917887 6.089467 8.306471 39 H 4.357540 1.095143 6.153076 7.755827 9.859108 26 27 28 29 30 26 H 0.000000 27 H 2.475001 0.000000 28 H 4.292566 2.482919 0.000000 29 H 6.105689 6.009091 5.510167 0.000000 30 H 8.399550 8.448960 7.897683 2.467495 0.000000 31 H 10.227304 10.121465 9.042405 4.282138 2.477329 32 H 10.239213 9.900495 8.310040 4.942692 4.286931 33 H 8.434966 7.900199 6.067824 4.275561 4.951243 34 H 8.517269 6.268049 4.334974 8.048418 9.893734 35 H 8.247992 6.189264 4.082585 8.493768 10.480249 36 H 6.943064 4.691872 2.879603 7.533711 9.665426 37 H 9.004491 7.732022 5.548862 5.408229 6.379445 38 H 9.068537 7.979118 5.642246 6.237522 7.353130 39 H 10.367446 8.991870 6.629035 7.153479 8.011804 31 32 33 34 35 31 H 0.000000 32 H 2.477756 0.000000 33 H 4.300366 2.489833 0.000000 34 H 10.385313 9.228630 7.212103 0.000000 35 H 10.895965 9.495467 7.235849 1.762668 0.000000 36 H 10.454193 9.419614 7.205389 1.767953 1.760059 37 H 5.928251 4.291689 2.657068 5.075337 5.425080 38 H 6.763192 4.726798 2.686649 5.485897 5.258213 39 H 7.223236 5.242948 3.821452 5.271823 5.413289 36 37 38 39 36 H 0.000000 37 H 5.594438 0.000000 38 H 5.792089 1.771023 0.000000 39 H 6.101327 1.771166 1.777258 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2875786 0.2197368 0.1465000 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2067.5324302785 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2067.5012778484 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46119625 A.U. after 8 cycles Convg = 0.4746D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13497074D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000541823 0.000684571 -0.000276220 2 16 -0.002900412 0.002275017 0.000380816 3 7 0.000344016 -0.003002786 -0.001750241 4 6 0.000673457 0.003460300 0.005232453 5 6 0.000475663 0.002295519 0.004475462 6 13 0.002883439 -0.000690809 -0.004206247 7 8 0.003063332 -0.000364838 0.002499445 8 6 -0.000172118 0.000553260 0.000201416 9 6 -0.000208727 0.000362880 -0.000014547 10 6 -0.000120296 -0.000081023 -0.000005409 11 6 0.000126080 -0.000138529 -0.000012633 12 6 0.000796585 0.000098412 -0.000270488 13 6 -0.000195726 0.000807473 0.002386879 14 6 -0.000383552 -0.000382083 -0.000191197 15 6 0.000294054 -0.000368435 -0.000828690 16 6 0.001280662 -0.000529560 -0.000394871 17 6 0.001376285 0.000820235 0.002233255 18 6 -0.000892448 -0.000078795 0.001764452 19 8 -0.001143411 -0.000956415 0.002580174 20 6 -0.000172375 0.000032458 -0.014000060 21 7 -0.005439973 -0.004943780 -0.000157941 22 6 -0.000149033 0.000061610 -0.000222773 23 1 -0.000064838 0.000179129 0.000409444 24 1 -0.000056126 0.000050037 0.000042370 25 1 -0.000043763 0.000038309 -0.000012125 26 1 -0.000029166 -0.000020159 -0.000007187 27 1 0.000006322 -0.000019062 0.000003334 28 1 0.000151062 0.000000535 -0.000039058 29 1 -0.000071640 0.000032950 0.000222163 30 1 -0.000078077 -0.000108464 -0.000123879 31 1 0.000016538 -0.000065111 -0.000192603 32 1 0.000160025 -0.000115990 -0.000160126 33 1 0.000167468 0.000050700 0.000204853 34 1 -0.000108187 0.000004780 0.000123256 35 1 -0.000061795 -0.000015117 0.000148066 36 1 -0.000072478 -0.000004240 0.000142821 37 1 -0.000139102 0.000078070 -0.000070306 38 1 0.000077256 -0.000030566 0.000001595 39 1 0.000069175 0.000029513 -0.000115655 ------------------------------------------------------------------- Cartesian Forces: Max 0.014000060 RMS 0.001886837 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000004192 Magnitude of corrector gradient = 0.0201051027 Magnitude of analytic gradient = 0.0204092656 Magnitude of difference = 0.0005212145 Angle between gradients (degrees)= 1.1972 Pt 15 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.886567 -1.388544 -0.629214 2 16 0 1.093420 0.005979 -1.487301 3 7 0 -0.453623 -0.089671 -1.139205 4 6 0 -0.896359 -0.566186 0.138972 5 6 0 -2.407467 -0.738135 0.160006 6 13 0 1.316656 2.559775 0.392241 7 8 0 1.793580 1.211563 -0.723473 8 6 0 1.701631 -2.649744 -1.187529 9 6 0 2.238353 -3.760758 -0.550172 10 6 0 2.943207 -3.607387 0.639136 11 6 0 3.118081 -2.343468 1.189129 12 6 0 2.592415 -1.224540 0.553405 13 6 0 -2.965394 -1.667100 1.030749 14 6 0 -4.344370 -1.778291 1.150591 15 6 0 -5.172781 -0.965581 0.387343 16 6 0 -4.617808 -0.063796 -0.514179 17 6 0 -3.237270 0.046945 -0.637608 18 6 0 2.923272 3.242052 1.233260 19 8 0 0.127463 3.607122 -0.255615 20 6 0 -0.413144 0.446460 1.188197 21 7 0 0.185622 1.330685 1.635649 22 6 0 -1.167574 3.399492 -0.733738 23 1 0 -0.426091 -1.514342 0.442849 24 1 0 1.145378 -2.761371 -2.112438 25 1 0 2.107453 -4.745315 -0.983627 26 1 0 3.362909 -4.475557 1.133937 27 1 0 3.670703 -2.223684 2.113686 28 1 0 2.744278 -0.231485 0.957016 29 1 0 -2.318747 -2.296898 1.634528 30 1 0 -4.769371 -2.496486 1.842198 31 1 0 -6.249333 -1.042196 0.488723 32 1 0 -5.262207 0.560357 -1.122680 33 1 0 -2.788239 0.740293 -1.337940 34 1 0 2.716046 3.970557 2.021975 35 1 0 3.538790 3.744510 0.479583 36 1 0 3.535552 2.444866 1.666449 37 1 0 -1.782960 2.821694 -0.026950 38 1 0 -1.168721 2.855405 -1.687686 39 1 0 -1.661887 4.364374 -0.888625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819365 0.000000 3 N 2.724638 1.588604 0.000000 4 C 3.001843 2.632747 1.434161 0.000000 5 C 4.414140 3.939992 2.434330 1.521005 0.000000 6 Al 4.117935 3.178740 3.535361 3.838387 4.979883 7 O 2.603476 1.589683 2.629822 3.337660 4.714940 8 C 1.391597 2.740920 3.346853 3.584741 4.728085 9 C 2.399458 4.046899 4.590270 4.528425 5.587867 10 C 2.765585 4.582560 5.203390 4.923548 6.090311 11 C 2.394760 4.096637 4.822635 4.514121 5.845329 12 C 1.386977 2.815252 3.664861 3.574455 5.038867 13 C 5.135620 5.061002 3.675048 2.507625 1.390126 14 C 6.491856 6.301718 4.820012 3.792276 2.411385 15 C 7.144696 6.612374 5.036667 4.302208 2.783949 16 C 6.638907 5.793958 4.210910 3.811585 2.407252 17 C 5.321128 4.413449 2.831776 2.541431 1.393238 18 C 5.097646 4.606733 5.303998 5.503610 6.738735 19 O 5.309492 3.926621 3.845084 4.315137 5.047758 20 C 3.458164 3.101943 2.388698 1.536172 2.537276 21 N 3.926452 3.511661 3.182116 2.647422 3.630654 22 C 5.680140 4.146792 3.584465 4.069617 4.410903 23 H 2.552162 2.888904 2.129164 1.101133 2.146707 24 H 2.152665 2.837556 3.262203 3.749183 4.677628 25 H 3.382649 4.884337 5.315857 5.267660 6.144095 26 H 3.849407 5.666183 6.242522 5.866387 6.943638 27 H 3.376996 4.957913 5.669690 5.244507 6.554989 28 H 2.142564 2.959123 3.826333 3.746393 5.237595 29 H 4.861513 5.166425 4.005513 2.693555 2.147517 30 H 7.185884 7.191676 5.771239 4.650512 3.391188 31 H 8.219648 7.675894 6.094892 5.385466 3.867872 32 H 7.426082 6.390170 4.852348 4.682039 3.388348 33 H 5.185369 3.953328 2.485713 2.732648 2.138827 34 H 6.036291 5.537673 6.043618 6.097312 7.203408 35 H 5.505226 4.881094 5.767216 6.194244 7.453469 36 H 4.762799 4.675288 5.496279 5.571486 6.907991 37 H 5.617318 4.281873 3.388259 3.505899 3.619025 38 H 5.335378 3.643716 3.079881 3.888206 4.226344 39 H 6.764236 5.190928 4.621819 5.094351 5.262234 6 7 8 9 10 6 Al 0.000000 7 O 1.813822 0.000000 8 C 5.457377 3.890179 0.000000 9 C 6.456532 4.995181 1.388758 0.000000 10 C 6.382829 5.138153 2.407342 1.390969 0.000000 11 C 5.284123 4.248599 2.783638 2.409938 1.389447 12 C 3.996821 2.864115 2.419825 2.788484 2.410054 13 C 6.050629 5.831966 5.259987 5.827667 6.231343 14 C 7.172247 7.079956 6.540670 7.082021 7.531000 15 C 7.385184 7.382686 7.250804 7.976018 8.538840 16 C 6.551532 6.540354 6.861183 7.789466 8.429479 17 C 5.302183 5.164606 5.653961 6.669985 7.292634 18 C 1.937532 3.037745 6.485822 7.258726 6.875187 19 O 1.711968 2.955256 6.518806 7.669959 7.796032 20 C 2.844618 3.018194 4.438787 5.268117 5.291525 21 N 2.082297 2.857477 5.110032 5.908834 5.742984 22 C 2.853831 3.681789 6.710552 7.931155 8.238910 23 H 4.431496 3.703756 2.911094 3.623774 3.971339 24 H 5.883651 4.258356 1.085050 2.152682 3.393978 25 H 7.475474 5.970812 2.144222 1.083684 2.150982 26 H 7.364316 6.185151 3.388605 2.147507 1.083835 27 H 5.602356 4.834665 3.867402 3.392693 2.148996 28 H 3.185625 2.410447 3.396198 3.870832 3.396665 29 H 6.192471 5.897517 4.924626 5.261461 5.513288 30 H 8.044120 7.962702 7.146789 7.511992 7.884498 31 H 8.380196 8.440219 8.283227 8.972776 9.544926 32 H 7.040887 7.097011 7.668375 8.675149 9.370319 33 H 4.811881 4.646798 5.627957 6.793134 7.460604 34 H 2.569948 4.000060 7.426866 8.161946 7.706431 35 H 2.519743 3.302866 6.858636 7.686389 7.377707 36 H 2.561310 3.204251 6.120744 6.716093 6.167334 37 H 3.138780 3.983630 6.589837 7.731326 8.007085 38 H 3.254320 3.522379 6.228622 7.528327 8.005606 39 H 3.710649 4.680571 7.784628 9.019102 9.332197 11 12 13 14 15 11 C 0.000000 12 C 1.390132 0.000000 13 C 6.123008 5.595798 0.000000 14 C 7.483923 6.984430 1.388633 0.000000 15 C 8.442738 7.771287 2.403884 1.388996 0.000000 16 C 8.242702 7.380676 2.772699 2.405353 1.390667 17 C 7.031467 6.084440 2.407339 2.784747 2.412869 18 C 5.589091 4.530135 7.669235 8.833420 9.163287 19 O 6.814734 5.484110 6.248032 7.139844 7.029623 20 C 4.500361 3.496940 3.317515 4.517242 5.028854 21 N 4.722087 3.673293 4.391073 5.515600 5.961844 22 C 7.419289 6.097207 5.658261 6.360201 6.029293 23 H 3.715581 3.034401 2.610942 3.990423 4.778628 24 H 3.868661 3.400365 5.289187 6.461513 7.028009 25 H 3.392802 3.872146 6.266331 7.415130 8.316716 26 H 2.146809 3.391133 6.924269 8.165640 9.259338 27 H 1.083765 2.143705 6.746875 8.085007 9.097819 28 H 2.157331 1.082646 5.887850 7.258031 7.971402 29 H 5.455241 5.141818 1.085977 2.146228 3.387238 30 H 7.915922 7.581209 2.144916 1.083859 2.150119 31 H 9.483266 8.843864 3.386525 2.146809 1.084025 32 H 9.165472 8.227406 3.856704 3.388135 2.148640 33 H 7.126028 6.032346 3.381954 3.867505 3.401860 34 H 6.381393 5.400095 8.065015 9.146477 9.448337 35 H 6.143608 5.058907 8.479016 9.648616 9.903784 36 H 4.830141 3.948787 7.718463 8.955129 9.439402 37 H 7.223431 5.987715 4.760898 5.395117 5.099606 38 H 7.326733 5.984529 5.574134 6.293783 5.910852 39 H 8.494722 7.170390 6.462337 7.006172 6.508678 16 17 18 19 20 16 C 0.000000 17 C 1.390461 0.000000 18 C 8.417247 7.187568 0.000000 19 O 6.005005 4.913472 3.188506 0.000000 20 C 4.564827 3.386571 4.353049 3.516622 0.000000 21 N 5.444196 4.304866 3.363030 2.960139 1.157837 22 C 4.893534 3.941123 4.541903 1.396006 3.603247 23 H 4.537673 3.392305 5.870799 5.198429 2.097727 24 H 6.560919 5.410117 7.098993 6.711307 4.859359 25 H 8.207688 7.186902 8.329357 8.614730 6.166423 26 H 9.266702 8.194739 7.730759 8.816385 6.203851 27 H 8.959364 7.774669 5.586419 7.222634 4.966287 28 H 7.509517 6.196714 3.489099 4.801364 3.237649 29 H 3.858674 3.391148 7.636737 6.664385 3.369948 30 H 3.390202 3.868567 9.616568 8.101471 5.297675 31 H 2.150570 3.395198 10.151147 7.926772 6.063535 32 H 1.084015 2.144588 8.929950 6.251649 5.372759 33 H 2.161588 1.082971 6.744718 4.229829 3.479768 34 H 8.746055 7.609867 1.093496 3.467025 4.786050 35 H 9.056535 7.799685 1.095151 3.492355 5.195868 36 H 8.804873 7.545185 1.094552 4.081695 4.451353 37 H 4.074286 3.191732 4.890138 2.078196 2.999119 38 H 4.668516 3.642664 5.042403 2.072680 3.826828 39 H 5.337261 4.602720 5.175489 2.043504 4.606799 21 22 23 24 25 21 N 0.000000 22 C 3.424192 0.000000 23 H 3.145019 5.106850 0.000000 24 H 5.631537 6.723600 3.248705 0.000000 25 H 6.889980 8.782149 4.346593 2.477062 0.000000 26 H 6.637719 9.275229 4.858283 4.288918 2.476493 27 H 5.000786 7.945870 4.480914 4.952424 4.289024 28 H 3.073702 5.598681 3.458516 4.286998 4.954423 29 H 4.408087 6.275567 2.369523 5.124027 5.695677 30 H 6.264332 7.373665 4.667640 7.119941 7.767447 31 H 6.953750 6.859101 5.842531 8.025170 9.258336 32 H 6.154723 4.997798 5.490289 7.284960 9.081926 33 H 4.246721 3.172216 3.719453 5.323048 7.361062 34 H 3.677121 4.796100 6.515427 8.054764 9.239614 35 H 4.290311 4.872478 6.586134 7.400911 8.733089 36 H 3.530492 5.365780 5.732987 6.862785 7.794939 37 H 2.977021 1.100954 4.567605 6.640410 8.562137 38 H 3.899175 1.098203 4.917862 6.089634 8.306622 39 H 4.357581 1.095141 6.152993 7.755946 9.859178 26 27 28 29 30 26 H 0.000000 27 H 2.474990 0.000000 28 H 4.292569 2.482943 0.000000 29 H 6.105601 6.009033 5.509917 0.000000 30 H 8.399543 8.448845 7.897386 2.467492 0.000000 31 H 10.227388 10.121440 9.042211 4.282131 2.477326 32 H 10.239403 9.900598 8.309991 4.942676 4.286919 33 H 8.435158 7.900432 6.067942 4.275572 4.951253 34 H 8.517269 6.268046 4.334985 8.048618 9.893757 35 H 8.247946 6.189268 4.082613 8.493718 10.480090 36 H 6.943027 4.691870 2.879629 7.533801 9.665381 37 H 9.004304 7.731792 5.548511 5.408102 6.379295 38 H 9.068640 7.979199 5.642243 6.237459 7.353060 39 H 10.367435 8.991824 6.628922 7.153342 8.011570 31 32 33 34 35 31 H 0.000000 32 H 2.477743 0.000000 33 H 4.300365 2.489826 0.000000 34 H 10.385402 9.228805 7.212544 0.000000 35 H 10.895870 9.495452 7.236021 1.762663 0.000000 36 H 10.454214 9.419722 7.205709 1.767971 1.760038 37 H 5.928242 4.291786 2.657350 5.075336 5.424867 38 H 6.763184 4.726849 2.686793 5.486034 5.258158 39 H 7.223070 5.242864 3.821585 5.271905 5.413249 36 37 38 39 36 H 0.000000 37 H 5.594298 0.000000 38 H 5.792145 1.771008 0.000000 39 H 6.101334 1.771159 1.777273 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2875783 0.2197367 0.1464996 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2067.5345548349 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2067.5034023945 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46119350 A.U. after 8 cycles Convg = 0.3782D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13475189D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000544898 0.000689010 -0.000280637 2 16 -0.002883329 0.002318000 0.000392771 3 7 0.000306926 -0.003002348 -0.001703643 4 6 0.000531761 0.003217303 0.004965370 5 6 0.000502701 0.002358224 0.004542900 6 13 0.002895613 -0.000698737 -0.004235631 7 8 0.003092368 -0.000377802 0.002500135 8 6 -0.000169599 0.000555868 0.000201966 9 6 -0.000206318 0.000364266 -0.000012457 10 6 -0.000117446 -0.000082145 -0.000003607 11 6 0.000124860 -0.000140362 -0.000009887 12 6 0.000794431 0.000099977 -0.000268303 13 6 -0.000182483 0.000806943 0.002391399 14 6 -0.000379700 -0.000389281 -0.000200814 15 6 0.000297300 -0.000362219 -0.000816706 16 6 0.001293838 -0.000544269 -0.000394865 17 6 0.001391107 0.000819005 0.002241858 18 6 -0.000892147 -0.000078780 0.001765528 19 8 -0.001148861 -0.000958484 0.002589040 20 6 -0.000066089 0.000241013 -0.013894259 21 7 -0.005499689 -0.005029084 -0.000178278 22 6 -0.000148498 0.000058658 -0.000212361 23 1 -0.000066685 0.000227457 0.000452142 24 1 -0.000057828 0.000051583 0.000043261 25 1 -0.000044872 0.000039402 -0.000013115 26 1 -0.000029530 -0.000021190 -0.000007602 27 1 0.000005843 -0.000019810 0.000003968 28 1 0.000154577 0.000000919 -0.000038963 29 1 -0.000076583 0.000035080 0.000231380 30 1 -0.000080583 -0.000114026 -0.000128691 31 1 0.000015166 -0.000062841 -0.000194995 32 1 0.000166153 -0.000119190 -0.000169046 33 1 0.000175229 0.000053784 0.000213123 34 1 -0.000107445 0.000004314 0.000125764 35 1 -0.000066622 -0.000016334 0.000147872 36 1 -0.000074085 -0.000004144 0.000145537 37 1 -0.000145303 0.000078315 -0.000072103 38 1 0.000080576 -0.000029425 -0.000000175 39 1 0.000070348 0.000031351 -0.000117877 ------------------------------------------------------------------- Cartesian Forces: Max 0.013894259 RMS 0.001877126 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002578 Magnitude of corrector gradient = 0.0204125022 Magnitude of analytic gradient = 0.0203042257 Magnitude of difference = 0.0003537767 Angle between gradients (degrees)= 0.9479 Pt 15 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17135 NET REACTION COORDINATE UP TO THIS POINT = 2.58106 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.887307 -1.387609 -0.629593 2 16 0 1.091969 0.007145 -1.487106 3 7 0 -0.453274 -0.093192 -1.141224 4 6 0 -0.895637 -0.561830 0.145704 5 6 0 -2.406807 -0.734983 0.166144 6 13 0 1.318393 2.559349 0.389708 7 8 0 1.796709 1.211167 -0.720938 8 6 0 1.701392 -2.648983 -1.187255 9 6 0 2.238066 -3.760259 -0.550197 10 6 0 2.943041 -3.607499 0.639123 11 6 0 3.118255 -2.343660 1.189107 12 6 0 2.593511 -1.224401 0.553031 13 6 0 -2.965654 -1.665999 1.034031 14 6 0 -4.344898 -1.778818 1.150325 15 6 0 -5.172377 -0.966084 0.386203 16 6 0 -4.616043 -0.064523 -0.514723 17 6 0 -3.235374 0.048071 -0.634538 18 6 0 2.922045 3.241944 1.235686 19 8 0 0.126288 3.606144 -0.252975 20 6 0 -0.413258 0.446824 1.169499 21 7 0 0.179300 1.324943 1.635396 22 6 0 -1.167774 3.399580 -0.734048 23 1 0 -0.427146 -1.511029 0.450019 24 1 0 1.144405 -2.760531 -2.111722 25 1 0 2.106708 -4.744682 -0.983841 26 1 0 3.362416 -4.475900 1.133810 27 1 0 3.670811 -2.224008 2.113734 28 1 0 2.746857 -0.231472 0.956334 29 1 0 -2.320000 -2.296300 1.638305 30 1 0 -4.770691 -2.498355 1.840057 31 1 0 -6.249084 -1.043301 0.485459 32 1 0 -5.259524 0.558387 -1.125465 33 1 0 -2.785385 0.741196 -1.334449 34 1 0 2.714236 3.970601 2.024005 35 1 0 3.537774 3.744279 0.482018 36 1 0 3.534319 2.444801 1.668856 37 1 0 -1.785340 2.823046 -0.028123 38 1 0 -1.167402 2.854874 -1.687663 39 1 0 -1.660699 4.364882 -0.890639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.820228 0.000000 3 N 2.723160 1.586656 0.000000 4 C 3.004625 2.634460 1.439268 0.000000 5 C 4.415715 3.940232 2.436678 1.521196 0.000000 6 Al 4.115959 3.176074 3.538153 3.834478 4.977923 7 O 2.601959 1.591648 2.634467 3.338160 4.716351 8 C 1.391624 2.741592 3.343169 3.588530 4.729946 9 C 2.399751 4.047798 4.586939 4.531481 5.589301 10 C 2.766248 4.583991 5.201437 4.924937 6.090643 11 C 2.395190 4.098077 4.821916 4.513860 5.844708 12 C 1.387069 2.816646 3.665111 3.574782 5.039087 13 C 5.137740 5.061605 3.676617 2.508642 1.390082 14 C 6.493191 6.301208 4.820505 3.793115 2.411306 15 C 7.144835 6.610483 5.036358 4.302530 2.783919 16 C 6.637569 5.790688 4.209748 3.811155 2.407035 17 C 5.320062 4.410719 2.831389 2.540694 1.393122 18 C 5.097324 4.607245 5.307129 5.498314 6.734726 19 O 5.308540 3.925355 3.848372 4.309905 5.043572 20 C 3.448837 3.084895 2.373322 1.515990 2.525396 21 N 3.924972 3.509926 3.181333 2.633360 3.618003 22 C 5.679931 4.145136 3.588281 4.067038 4.409100 23 H 2.556851 2.892233 2.131431 1.101394 2.145202 24 H 2.152563 2.837768 3.257168 3.753936 4.680025 25 H 3.382834 4.884959 5.311745 5.271261 6.145890 26 H 3.850075 5.667611 6.240465 5.867479 6.943686 27 H 3.377321 4.959287 5.669498 5.242940 6.553453 28 H 2.142578 2.960742 3.828800 3.746200 5.238146 29 H 4.865235 5.168712 4.008009 2.695376 2.147674 30 H 7.187619 7.191545 5.771736 4.651559 3.391078 31 H 8.219656 7.673689 6.094277 5.385781 3.867830 32 H 7.423610 6.385618 4.850242 4.681269 3.388075 33 H 5.182922 3.949178 2.484407 2.731278 2.138739 34 H 6.036208 5.537927 6.047000 6.091151 7.198559 35 H 5.504180 4.881146 5.769711 6.189573 7.449940 36 H 4.762656 4.676253 5.498988 5.566358 6.904068 37 H 5.619584 4.282154 3.393794 3.504165 3.617116 38 H 5.333800 3.640679 3.082153 3.887025 4.226086 39 H 6.763701 5.188721 4.625483 5.092330 5.261377 6 7 8 9 10 6 Al 0.000000 7 O 1.811053 0.000000 8 C 5.455293 3.889383 0.000000 9 C 6.454972 4.993900 1.388811 0.000000 10 C 6.382140 5.136477 2.407510 1.390974 0.000000 11 C 5.283753 4.246358 2.783491 2.409702 1.389414 12 C 3.996169 2.861797 2.419485 2.788196 2.410133 13 C 6.051593 5.834218 5.261339 5.828756 6.232018 14 C 7.174335 7.082441 6.540572 7.081899 7.531232 15 C 7.386391 7.384737 7.249594 7.974893 8.538211 16 C 6.551353 6.541659 6.858697 7.787075 8.427561 17 C 5.300225 5.165473 5.652544 6.668511 7.290968 18 C 1.937348 3.036250 6.485651 7.258654 6.875406 19 O 1.711705 2.957230 6.517703 7.668888 7.795292 20 C 2.840678 3.006980 4.428324 5.261789 5.289950 21 N 2.091179 2.860291 5.106487 5.905473 5.741063 22 C 2.854793 3.684764 6.709891 7.930754 8.239148 23 H 4.429279 3.705000 2.916553 3.628061 3.973552 24 H 5.881203 4.258424 1.085043 2.152652 3.394053 25 H 7.473750 5.969703 2.144203 1.083692 2.150965 26 H 7.363861 6.183386 3.388800 2.147600 1.083840 27 H 5.602379 4.831983 3.867266 3.392544 2.148993 28 H 3.185947 2.407744 3.395928 3.870509 3.396567 29 H 6.194693 5.900478 4.927450 5.263903 5.515179 30 H 8.047410 7.965550 7.146689 7.511883 7.885055 31 H 8.381823 8.442322 8.281682 8.971407 9.544311 32 H 7.040496 7.097901 7.664555 8.671534 9.367522 33 H 4.808262 4.646811 5.625491 6.790670 7.457948 34 H 2.571175 3.998880 7.426772 8.162074 7.707000 35 H 2.517585 3.300767 6.858030 7.685884 7.377468 36 H 2.561186 3.201915 6.120755 6.716193 6.167682 37 H 3.142813 3.988636 6.591206 7.733063 8.009664 38 H 3.252996 3.524526 6.226784 7.526688 8.004496 39 H 3.711364 4.682775 7.783698 9.018547 9.332388 11 12 13 14 15 11 C 0.000000 12 C 1.390213 0.000000 13 C 6.123497 5.597382 0.000000 14 C 7.484597 6.986104 1.388728 0.000000 15 C 8.442567 7.771974 2.403994 1.388934 0.000000 16 C 8.241169 7.379911 2.772571 2.405142 1.390678 17 C 7.029556 6.083207 2.407262 2.784655 2.412966 18 C 5.589244 4.530142 7.667697 8.833108 9.162357 19 O 6.814076 5.483703 6.245957 7.138527 7.027778 20 C 4.500974 3.494808 3.316187 4.517924 5.025840 21 N 4.721787 3.674109 4.381565 5.507902 5.953968 22 C 7.419797 6.097954 5.658495 6.360879 6.029165 23 H 3.716100 3.035974 2.609427 3.988849 4.776845 24 H 3.868506 3.400076 5.290213 6.460430 7.025767 25 H 3.392615 3.871864 6.267292 7.414461 8.315040 26 H 2.146885 3.391278 6.924591 8.165611 9.258531 27 H 1.083776 2.143731 6.746836 8.085663 9.097731 28 H 2.157187 1.082624 5.890389 7.261191 7.973642 29 H 5.456980 5.144840 1.085954 2.146189 3.387224 30 H 7.917268 7.583592 2.144913 1.083865 2.150092 31 H 9.483305 8.844707 3.386679 2.146848 1.084026 32 H 9.163313 8.225926 3.856574 3.387962 2.148662 33 H 7.123035 6.029815 3.381832 3.867383 3.401938 34 H 6.382020 5.400590 8.063030 9.146065 9.447323 35 H 6.143206 5.058108 8.477641 9.648199 9.902698 36 H 4.830387 3.948826 7.716951 8.954881 9.438533 37 H 7.226462 5.991152 4.761601 5.396038 5.099136 38 H 7.325805 5.983784 5.574910 6.294581 5.911046 39 H 8.495192 7.170953 6.463652 7.008245 6.510101 16 17 18 19 20 16 C 0.000000 17 C 1.390425 0.000000 18 C 8.415428 7.184175 0.000000 19 O 6.002667 4.909811 3.188262 0.000000 20 C 4.556477 3.373113 4.352164 3.506543 0.000000 21 N 5.435894 4.294532 3.370061 2.961864 1.157272 22 C 4.892717 3.939224 4.542172 1.395957 3.593265 23 H 4.535412 3.390162 5.867291 5.194800 2.085912 24 H 6.557563 5.408584 7.098934 6.710146 4.845601 25 H 8.204836 7.185425 8.329302 8.613508 6.159450 26 H 9.264649 8.192936 7.731068 8.815618 6.204047 27 H 8.957908 7.772434 5.586435 7.221886 4.970367 28 H 7.510271 6.196459 3.489033 4.801782 3.239113 29 H 3.858519 3.391136 7.636313 6.663340 3.373451 30 H 3.390050 3.868476 9.617405 8.100993 5.301975 31 H 2.150625 3.395281 10.150654 7.925149 6.061785 32 H 1.084017 2.144439 8.928303 6.249563 5.363357 33 H 2.161584 1.082953 6.740482 4.225559 3.461704 34 H 8.744162 7.606047 1.093422 3.466258 4.788362 35 H 9.054568 7.796421 1.095207 3.492497 5.191965 36 H 8.803019 7.541796 1.094510 4.081278 4.452487 37 H 4.072802 3.189173 4.892051 2.078009 2.993884 38 H 4.668168 3.641939 5.041763 2.072769 3.811930 39 H 5.338071 4.602179 5.175306 2.043434 4.599071 21 22 23 24 25 21 N 0.000000 22 C 3.425346 0.000000 23 H 3.132991 5.105352 0.000000 24 H 5.627026 6.722435 3.254773 0.000000 25 H 6.885902 8.781437 4.351193 2.476892 0.000000 26 H 6.635781 9.275489 4.859919 4.289002 2.476589 27 H 5.001451 7.946479 4.479905 4.952279 4.288961 28 H 3.078295 5.600560 3.459467 4.286835 4.954102 29 H 4.399989 6.276841 2.368875 5.126433 5.697891 30 H 6.257947 7.375138 4.666197 7.118543 7.766531 31 H 6.946585 6.859015 5.840803 8.022338 9.256258 32 H 6.147420 4.996799 5.487851 7.279989 9.077663 33 H 4.236756 3.169251 3.717274 5.320667 7.358692 34 H 3.684620 4.796137 6.511066 8.054610 9.239717 35 H 4.296838 4.872352 6.583303 7.400558 8.732648 36 H 3.537140 5.366119 5.729517 6.862940 7.795098 37 H 2.978493 1.100958 4.567003 6.640868 8.563407 38 H 3.898336 1.098220 4.917191 6.087451 8.304722 39 H 4.359780 1.095127 6.151857 7.754429 9.858306 26 27 28 29 30 26 H 0.000000 27 H 2.475151 0.000000 28 H 4.292502 2.482633 0.000000 29 H 6.106965 6.010081 5.513767 0.000000 30 H 8.399815 8.450392 7.901471 2.467269 0.000000 31 H 10.226633 10.121742 9.044763 4.282145 2.477451 32 H 10.236514 9.898739 8.310229 4.942517 4.286835 33 H 8.432428 7.897143 6.066256 4.275539 4.951123 34 H 8.517978 6.268674 4.335713 8.047754 9.894713 35 H 8.247843 6.188752 4.081314 8.493474 10.480712 36 H 6.943481 4.691943 2.879276 7.533394 9.666297 37 H 9.006891 7.734979 5.553382 5.410226 6.381201 38 H 9.067536 7.978344 5.642489 6.239001 7.354288 39 H 10.367714 8.992482 6.630560 7.155528 8.014535 31 32 33 34 35 31 H 0.000000 32 H 2.477844 0.000000 33 H 4.300431 2.489671 0.000000 34 H 10.384962 9.227308 7.207919 0.000000 35 H 10.895114 9.493491 7.231901 1.762714 0.000000 36 H 10.453816 9.417987 7.201443 1.768256 1.759897 37 H 5.927682 4.289848 2.653428 5.076839 5.426275 38 H 6.763262 4.726032 2.685193 5.485293 5.257113 39 H 7.224636 5.243672 3.820077 5.271685 5.412343 36 37 38 39 36 H 0.000000 37 H 5.596569 0.000000 38 H 5.791422 1.771139 0.000000 39 H 6.101306 1.771081 1.777277 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2877570 0.2198061 0.1465366 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2068.0654686590 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2068.0343121495 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46203833 A.U. after 11 cycles Convg = 0.6809D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12916654D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000504270 0.000636643 -0.000253715 2 16 -0.001933539 0.002014394 0.000300960 3 7 -0.000233113 -0.003097237 -0.001756194 4 6 -0.000274320 0.000887660 0.001581245 5 6 0.000268448 0.002020235 0.004065303 6 13 0.002522454 -0.000661728 -0.003562900 7 8 0.002736790 -0.000685974 0.002056804 8 6 -0.000175941 0.000555543 0.000169423 9 6 -0.000238512 0.000371369 -0.000030272 10 6 -0.000150022 -0.000054397 -0.000030323 11 6 0.000141079 -0.000104568 -0.000055292 12 6 0.000816284 0.000153577 -0.000285720 13 6 -0.000194595 0.000863914 0.002505963 14 6 -0.000338231 -0.000341312 -0.000110660 15 6 0.000334744 -0.000436331 -0.000930783 16 6 0.001243609 -0.000420176 -0.000350180 17 6 0.001252842 0.000931732 0.002304134 18 6 -0.000860553 -0.000073396 0.001705693 19 8 -0.001117223 -0.000944075 0.002457943 20 6 0.000569795 0.002092110 -0.009533314 21 7 -0.004706439 -0.003845690 -0.000588801 22 6 -0.000130193 0.000051501 -0.000207408 23 1 -0.000001733 0.000151805 0.000339804 24 1 -0.000054392 0.000046543 0.000038128 25 1 -0.000048457 0.000039020 -0.000012389 26 1 -0.000035245 -0.000017904 -0.000007429 27 1 0.000004283 -0.000015547 -0.000000498 28 1 0.000136270 0.000000196 -0.000032923 29 1 -0.000062041 0.000054087 0.000229925 30 1 -0.000075244 -0.000096466 -0.000118830 31 1 0.000023085 -0.000086528 -0.000215030 32 1 0.000155867 -0.000110039 -0.000150930 33 1 0.000156567 0.000058560 0.000207193 34 1 -0.000145467 -0.000012492 0.000121046 35 1 -0.000020907 0.000008454 0.000181496 36 1 -0.000083891 -0.000004018 0.000160892 37 1 -0.000127844 0.000076010 -0.000071300 38 1 0.000071290 -0.000030127 -0.000001848 39 1 0.000070223 0.000024652 -0.000119216 ------------------------------------------------------------------- Cartesian Forces: Max 0.009533314 RMS 0.001437907 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.887366 -1.387536 -0.629618 2 16 0 1.092015 0.007205 -1.487102 3 7 0 -0.453498 -0.093621 -1.141502 4 6 0 -0.895999 -0.562692 0.144499 5 6 0 -2.406875 -0.734831 0.166533 6 13 0 1.318486 2.559312 0.389607 7 8 0 1.796900 1.210989 -0.720847 8 6 0 1.701367 -2.648901 -1.187242 9 6 0 2.238017 -3.760198 -0.550205 10 6 0 2.943005 -3.607494 0.639112 11 6 0 3.118282 -2.343658 1.189083 12 6 0 2.593638 -1.224355 0.552984 13 6 0 -2.965682 -1.665840 1.034459 14 6 0 -4.344929 -1.778844 1.150349 15 6 0 -5.172305 -0.966182 0.386015 16 6 0 -4.615881 -0.064533 -0.514749 17 6 0 -3.235249 0.048263 -0.634165 18 6 0 2.921931 3.241937 1.235918 19 8 0 0.126174 3.606042 -0.252741 20 6 0 -0.413220 0.447481 1.169793 21 7 0 0.179256 1.325277 1.635307 22 6 0 -1.167786 3.399581 -0.734074 23 1 0 -0.426974 -1.511070 0.450212 24 1 0 1.144291 -2.760436 -2.111654 25 1 0 2.106577 -4.744597 -0.983867 26 1 0 3.362307 -4.475928 1.133799 27 1 0 3.670815 -2.224028 2.113725 28 1 0 2.747104 -0.231457 0.956296 29 1 0 -2.320087 -2.296100 1.638843 30 1 0 -4.770863 -2.498530 1.839836 31 1 0 -6.249027 -1.043612 0.484862 32 1 0 -5.259231 0.558196 -1.125781 33 1 0 -2.785075 0.741348 -1.333988 34 1 0 2.713727 3.970480 2.024264 35 1 0 3.537921 3.744412 0.482591 36 1 0 3.534068 2.444799 1.669307 37 1 0 -1.785598 2.823181 -0.028268 38 1 0 -1.167261 2.854817 -1.687671 39 1 0 -1.660548 4.364928 -0.890903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.820211 0.000000 3 N 2.723212 1.586889 0.000000 4 C 3.004454 2.634218 1.438622 0.000000 5 C 4.415924 3.940477 2.436758 1.520811 0.000000 6 Al 4.115829 3.175937 3.538683 3.835483 4.977897 7 O 2.601700 1.591574 2.635005 3.338634 4.716502 8 C 1.391611 2.741555 3.342901 3.587772 4.730119 9 C 2.399748 4.047768 4.586684 4.530863 5.589417 10 C 2.766272 4.583994 5.201357 4.924775 6.090709 11 C 2.395202 4.098083 4.822023 4.514138 5.844766 12 C 1.387082 2.816659 3.665363 3.575224 5.039257 13 C 5.137965 5.061844 3.676649 2.508496 1.390086 14 C 6.493297 6.301308 4.820352 3.792872 2.411205 15 C 7.144788 6.610428 5.036051 4.302084 2.783756 16 C 6.637450 5.790569 4.209405 3.810550 2.406897 17 C 5.320030 4.410714 2.831194 2.540015 1.393039 18 C 5.097310 4.607268 5.307692 5.499362 6.734571 19 O 5.308451 3.925318 3.848821 4.310566 5.043343 20 C 3.449327 3.085234 2.374131 1.518141 2.525679 21 N 3.925160 3.509969 3.181874 2.634978 3.617930 22 C 5.679908 4.145114 3.588686 4.067600 4.409059 23 H 2.556846 2.892348 2.131530 1.101302 2.145467 24 H 2.152544 2.837717 3.256689 3.752744 4.680170 25 H 3.382810 4.884896 5.311347 5.270389 6.145965 26 H 3.850099 5.667613 6.240351 5.867308 6.943693 27 H 3.377327 4.959291 5.669665 5.243441 6.553440 28 H 2.142613 2.960823 3.829309 3.747122 5.238378 29 H 4.865599 5.169060 4.008164 2.695513 2.147740 30 H 7.187804 7.191701 5.771621 4.651474 3.391020 31 H 8.219564 7.673575 6.093906 5.385354 3.867662 32 H 7.423335 6.385333 4.849761 4.680577 3.387910 33 H 5.182662 3.948954 2.484044 2.730394 2.138622 34 H 6.036083 5.537797 6.047340 6.092068 7.198034 35 H 5.504383 4.881482 5.770581 6.190727 7.450108 36 H 4.762717 4.676367 5.499538 5.567363 6.903853 37 H 5.619824 4.282356 3.394336 3.505050 3.617096 38 H 5.333646 3.640528 3.082377 3.887132 4.226144 39 H 6.763638 5.188622 4.625844 5.092939 5.261437 6 7 8 9 10 6 Al 0.000000 7 O 1.811066 0.000000 8 C 5.455138 3.889139 0.000000 9 C 6.454843 4.993637 1.388809 0.000000 10 C 6.382069 5.136227 2.407516 1.390971 0.000000 11 C 5.283705 4.246104 2.783476 2.409684 1.389414 12 C 3.996103 2.861528 2.419476 2.788188 2.410150 13 C 6.051598 5.834333 5.261532 5.828893 6.232087 14 C 7.174440 7.082552 6.540568 7.081866 7.531222 15 C 7.386439 7.384784 7.249417 7.974704 8.538082 16 C 6.551269 6.541651 6.858485 7.786855 8.427379 17 C 5.299997 5.165459 5.652501 6.668438 7.290858 18 C 1.937332 3.036341 6.485634 7.258641 6.875414 19 O 1.711684 2.957486 6.517579 7.668759 7.795193 20 C 2.840304 3.007008 4.428845 5.262320 5.290433 21 N 2.091041 2.860296 5.106632 5.905677 5.741336 22 C 2.854866 3.685034 6.709809 7.930684 8.239135 23 H 4.429256 3.704943 2.916462 3.627891 3.973340 24 H 5.881017 4.258223 1.085040 2.152646 3.394052 25 H 7.473593 5.969429 2.144178 1.083688 2.150970 26 H 7.363806 6.183142 3.388803 2.147596 1.083840 27 H 5.602354 4.831739 3.867250 3.392529 2.148993 28 H 3.185981 2.407560 3.395932 3.870495 3.396558 29 H 6.194741 5.900626 4.927810 5.264202 5.515374 30 H 8.047677 7.965748 7.146718 7.511891 7.885132 31 H 8.381968 8.442387 8.281404 8.971127 9.544146 32 H 7.040400 7.097824 7.664149 8.671133 9.367203 33 H 4.807804 4.646612 5.625254 6.790411 7.457643 34 H 2.571031 3.998875 7.426631 8.161960 7.706939 35 H 2.517737 3.301158 6.858259 7.686065 7.377598 36 H 2.561162 3.202011 6.120820 6.716247 6.167731 37 H 3.143181 3.989126 6.591345 7.733226 8.009910 38 H 3.252897 3.524651 6.226585 7.526498 8.004352 39 H 3.711415 4.682969 7.783578 9.018457 9.332371 11 12 13 14 15 11 C 0.000000 12 C 1.390220 0.000000 13 C 6.123558 5.597568 0.000000 14 C 7.484653 6.986274 1.388712 0.000000 15 C 8.442522 7.772027 2.403993 1.388948 0.000000 16 C 8.241039 7.379865 2.772613 2.405167 1.390667 17 C 7.029429 6.083157 2.407306 2.784637 2.412893 18 C 5.589241 4.530115 7.667519 8.833053 9.162274 19 O 6.813992 5.483640 6.245734 7.138377 7.027597 20 C 4.501370 3.495237 3.316550 4.518322 5.026096 21 N 4.722083 3.674410 4.381602 5.508086 5.954051 22 C 7.419819 6.098001 5.658501 6.360926 6.029151 23 H 3.715908 3.035929 2.609663 3.989018 4.776944 24 H 3.868489 3.400066 5.290374 6.460319 7.025460 25 H 3.392604 3.871852 6.267392 7.414344 8.314753 26 H 2.146901 3.391302 6.924588 8.165539 9.258354 27 H 1.083775 2.143727 6.746813 8.085693 9.097688 28 H 2.157164 1.082617 5.890627 7.261473 7.973837 29 H 5.457142 5.145135 1.085956 2.146198 3.387242 30 H 7.917454 7.583890 2.144920 1.083863 2.150079 31 H 9.483275 8.844774 3.386676 2.146865 1.084019 32 H 9.163082 8.225770 3.856597 3.387990 2.148677 33 H 7.122693 6.029528 3.381821 3.867356 3.401902 34 H 6.381969 5.400500 8.062476 9.145660 9.446904 35 H 6.143275 5.058189 8.477750 9.648398 9.902881 36 H 4.830405 3.948833 7.716679 8.954724 9.438356 37 H 7.226770 5.991504 4.761648 5.396105 5.099087 38 H 7.325689 5.983689 5.575002 6.294660 5.911056 39 H 8.495215 7.170983 6.463788 7.008463 6.510276 16 17 18 19 20 16 C 0.000000 17 C 1.390370 0.000000 18 C 8.415235 7.183845 0.000000 19 O 6.002404 4.909424 3.188249 0.000000 20 C 4.556555 3.373053 4.351619 3.505861 0.000000 21 N 5.435775 4.294196 3.369772 2.961322 1.156831 22 C 4.892601 3.938999 4.542192 1.395938 3.592907 23 H 4.535478 3.390251 5.867160 5.194704 2.086601 24 H 6.557254 5.408524 7.098924 6.710005 4.846077 25 H 8.204541 7.185325 8.329283 8.613345 6.159975 26 H 9.264427 8.192787 7.731093 8.815514 6.204503 27 H 8.957769 7.772253 5.586425 7.221797 4.970644 28 H 7.510351 6.196479 3.489014 4.801816 3.239473 29 H 3.858564 3.391183 7.636160 6.663149 3.373926 30 H 3.390048 3.868455 9.617524 8.100966 5.302546 31 H 2.150577 3.395183 10.150689 7.925057 6.062106 32 H 1.083998 2.144347 8.928130 6.249333 5.363371 33 H 2.161584 1.082947 6.739976 4.225037 3.461354 34 H 8.743631 7.605350 1.093442 3.465978 4.787426 35 H 9.054680 7.796441 1.095183 3.492831 5.191678 36 H 8.802756 7.541420 1.094516 4.081236 4.451952 37 H 4.072598 3.188851 4.892275 2.078012 2.993781 38 H 4.668119 3.641867 5.041698 2.072760 3.811685 39 H 5.338128 4.602086 5.175287 2.043413 4.598771 21 22 23 24 25 21 N 0.000000 22 C 3.425088 0.000000 23 H 3.133182 5.105471 0.000000 24 H 5.627083 6.722294 3.254681 0.000000 25 H 6.886073 8.781315 4.350995 2.476852 0.000000 26 H 6.636061 9.275471 4.859664 4.288995 2.476601 27 H 5.001743 7.946509 4.479672 4.952261 4.288961 28 H 3.078688 5.600728 3.459523 4.286848 4.954083 29 H 4.400125 6.276887 2.369175 5.126768 5.698166 30 H 6.258356 7.375289 4.666423 7.118421 7.766421 31 H 6.946797 6.859065 5.840892 8.021878 9.255839 32 H 6.147290 4.996682 5.487834 7.279448 9.077162 33 H 4.236147 3.168868 3.717175 5.320448 7.358426 34 H 3.684010 4.795884 6.510686 8.054452 9.239592 35 H 4.296696 4.872665 6.583429 7.400853 8.732842 36 H 3.536841 5.366124 5.729306 6.863030 7.795157 37 H 2.978565 1.100950 4.567333 6.640898 8.563496 38 H 3.898048 1.098232 4.917269 6.087208 8.304483 39 H 4.359598 1.095127 6.152044 7.754235 9.858160 26 27 28 29 30 26 H 0.000000 27 H 2.475174 0.000000 28 H 4.292496 2.482584 0.000000 29 H 6.107072 6.010125 5.514076 0.000000 30 H 8.399825 8.450580 7.901904 2.467323 0.000000 31 H 10.226420 10.121751 9.045010 4.282169 2.477440 32 H 10.236164 9.898530 8.310234 4.942542 4.286835 33 H 8.432097 7.896752 6.066032 4.275514 4.951093 34 H 8.517946 6.268648 4.335660 8.047227 9.894504 35 H 8.247964 6.188743 4.081339 8.493583 10.481046 36 H 6.943539 4.691924 2.879244 7.533138 9.666306 37 H 9.007127 7.735302 5.553878 5.410358 6.381397 38 H 9.067387 7.978236 5.642508 6.239122 7.354426 39 H 10.367702 8.992528 6.630708 7.155690 8.014864 31 32 33 34 35 31 H 0.000000 32 H 2.477833 0.000000 33 H 4.300379 2.489648 0.000000 34 H 10.384693 9.226838 7.207079 0.000000 35 H 10.895390 9.493615 7.231779 1.762713 0.000000 36 H 10.453749 9.417744 7.200909 1.768235 1.759916 37 H 5.927697 4.289618 2.652902 5.076723 5.426739 38 H 6.763283 4.725930 2.684989 5.485001 5.257390 39 H 7.224900 5.243749 3.819845 5.271440 5.412541 36 37 38 39 36 H 0.000000 37 H 5.596765 0.000000 38 H 5.791365 1.771147 0.000000 39 H 6.101279 1.771090 1.777247 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2877562 0.2198050 0.1465374 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2068.0561194005 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2068.0249628518 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46204682 A.U. after 9 cycles Convg = 0.4695D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12987577D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000497794 0.000626208 -0.000246651 2 16 -0.002007905 0.001909972 0.000260728 3 7 -0.000109840 -0.003067242 -0.001898108 4 6 0.000088064 0.001542016 0.002361297 5 6 0.000242448 0.001897955 0.003914764 6 13 0.002504390 -0.000648446 -0.003510085 7 8 0.002668104 -0.000639501 0.002078734 8 6 -0.000175555 0.000547330 0.000168457 9 6 -0.000241401 0.000370565 -0.000033575 10 6 -0.000153205 -0.000051709 -0.000032754 11 6 0.000142607 -0.000099876 -0.000060204 12 6 0.000809977 0.000145679 -0.000289316 13 6 -0.000203670 0.000860963 0.002482512 14 6 -0.000348502 -0.000319453 -0.000087529 15 6 0.000330301 -0.000446676 -0.000942201 16 6 0.001209509 -0.000395599 -0.000333233 17 6 0.001221480 0.000924685 0.002272208 18 6 -0.000862870 -0.000072107 0.001719219 19 8 -0.001101611 -0.000938195 0.002435249 20 6 -0.000158619 0.000841304 -0.010265211 21 7 -0.004154544 -0.003046637 -0.000225297 22 6 -0.000132143 0.000052744 -0.000227622 23 1 -0.000016982 0.000071498 0.000269548 24 1 -0.000053723 0.000045522 0.000036541 25 1 -0.000047306 0.000034784 -0.000011592 26 1 -0.000034569 -0.000016414 -0.000006588 27 1 0.000006021 -0.000015082 -0.000000878 28 1 0.000135294 0.000002228 -0.000034228 29 1 -0.000058565 0.000051174 0.000215067 30 1 -0.000073672 -0.000091645 -0.000110619 31 1 0.000018325 -0.000091733 -0.000211625 32 1 0.000138281 -0.000099570 -0.000145999 33 1 0.000148631 0.000055676 0.000194451 34 1 -0.000143477 -0.000017591 0.000111526 35 1 -0.000012018 0.000013111 0.000173764 36 1 -0.000083305 -0.000002548 0.000156196 37 1 -0.000124775 0.000072967 -0.000064740 38 1 0.000069261 -0.000030526 0.000002761 39 1 0.000067770 0.000024169 -0.000114970 ------------------------------------------------------------------- Cartesian Forces: Max 0.010265211 RMS 0.001441963 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000017194 Magnitude of corrector gradient = 0.0155951640 Magnitude of analytic gradient = 0.0155972193 Magnitude of difference = 0.0007740198 Angle between gradients (degrees)= 2.8438 Pt 16 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.887402 -1.387493 -0.629632 2 16 0 1.092059 0.007220 -1.487116 3 7 0 -0.453638 -0.093920 -1.141760 4 6 0 -0.896143 -0.563171 0.143781 5 6 0 -2.406938 -0.734803 0.166706 6 13 0 1.318541 2.559290 0.389561 7 8 0 1.796990 1.210862 -0.720797 8 6 0 1.701346 -2.648846 -1.187239 9 6 0 2.237977 -3.760158 -0.550217 10 6 0 2.942974 -3.607486 0.639096 11 6 0 3.118305 -2.343651 1.189055 12 6 0 2.593730 -1.224322 0.552943 13 6 0 -2.965709 -1.665721 1.034758 14 6 0 -4.344954 -1.778847 1.150388 15 6 0 -5.172257 -0.966268 0.385866 16 6 0 -4.615794 -0.064515 -0.514755 17 6 0 -3.235187 0.048407 -0.633914 18 6 0 2.921856 3.241933 1.236077 19 8 0 0.126099 3.605971 -0.252588 20 6 0 -0.413279 0.447761 1.170052 21 7 0 0.179310 1.325656 1.635282 22 6 0 -1.167794 3.399581 -0.734099 23 1 0 -0.426889 -1.511418 0.449713 24 1 0 1.144249 -2.760399 -2.111639 25 1 0 2.106506 -4.744561 -0.983871 26 1 0 3.362242 -4.475930 1.133795 27 1 0 3.670826 -2.224027 2.113704 28 1 0 2.747179 -0.231439 0.956284 29 1 0 -2.320068 -2.295984 1.639064 30 1 0 -4.770941 -2.498547 1.839814 31 1 0 -6.248990 -1.043852 0.484525 32 1 0 -5.259166 0.558165 -1.125834 33 1 0 -2.785005 0.741415 -1.333814 34 1 0 2.713376 3.970394 2.024394 35 1 0 3.538094 3.744523 0.482984 36 1 0 3.533921 2.444797 1.669565 37 1 0 -1.785673 2.823231 -0.028313 38 1 0 -1.167220 2.854777 -1.687672 39 1 0 -1.660493 4.364940 -0.891016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.820185 0.000000 3 N 2.723247 1.587034 0.000000 4 C 3.004297 2.634031 1.438271 0.000000 5 C 4.416052 3.940647 2.436841 1.520685 0.000000 6 Al 4.115757 3.175888 3.539080 3.836013 4.977942 7 O 2.601526 1.591517 2.635335 3.338810 4.716596 8 C 1.391601 2.741504 3.342704 3.587284 4.730193 9 C 2.399739 4.047721 4.586503 4.530459 5.589453 10 C 2.766274 4.583968 5.201304 4.924633 6.090732 11 C 2.395200 4.098068 4.822112 4.514255 5.844818 12 C 1.387086 2.816656 3.665553 3.575437 5.039393 13 C 5.138121 5.062021 3.676722 2.508497 1.390089 14 C 6.493372 6.301394 4.820297 3.792811 2.411133 15 C 7.144750 6.610400 5.035871 4.301888 2.783630 16 C 6.637396 5.790528 4.209221 3.810266 2.406807 17 C 5.320033 4.410749 2.831110 2.539678 1.392985 18 C 5.097308 4.607310 5.308106 5.499913 6.734540 19 O 5.308393 3.925321 3.849145 4.310897 5.043253 20 C 3.449660 3.085556 2.374768 1.519333 2.525833 21 N 3.925378 3.510093 3.182418 2.636066 3.618133 22 C 5.679896 4.145127 3.588977 4.067907 4.409088 23 H 2.556616 2.892191 2.131385 1.101347 2.145650 24 H 2.152554 2.837687 3.256380 3.752057 4.680259 25 H 3.382809 4.884852 5.311094 5.269869 6.145988 26 H 3.850100 5.667587 6.240280 5.867167 6.943682 27 H 3.377319 4.959275 5.669797 5.243687 6.553457 28 H 2.142617 2.960841 3.829612 3.747533 5.238485 29 H 4.865711 5.169174 4.008195 2.695565 2.147713 30 H 7.187916 7.191807 5.771578 4.651480 3.390958 31 H 8.219508 7.673533 6.093708 5.385177 3.867542 32 H 7.423290 6.385305 4.849595 4.680308 3.387865 33 H 5.182616 3.948945 2.483937 2.730024 2.138625 34 H 6.035979 5.537700 6.047575 6.092499 7.197743 35 H 5.504570 4.881784 5.771253 6.191425 7.450355 36 H 4.762749 4.676441 5.499933 5.567886 6.903785 37 H 5.619899 4.282448 3.394680 3.505510 3.617127 38 H 5.333575 3.640487 3.082537 3.887168 4.226192 39 H 6.763606 5.188603 4.626101 5.093262 5.261496 6 7 8 9 10 6 Al 0.000000 7 O 1.811095 0.000000 8 C 5.455045 3.888967 0.000000 9 C 6.454763 4.993456 1.388806 0.000000 10 C 6.382019 5.136056 2.407515 1.390969 0.000000 11 C 5.283670 4.245936 2.783467 2.409675 1.389415 12 C 3.996063 2.861352 2.419473 2.788186 2.410158 13 C 6.051594 5.834381 5.261673 5.828992 6.232137 14 C 7.174501 7.082596 6.540576 7.081851 7.531217 15 C 7.386477 7.384782 7.249286 7.974562 8.537982 16 C 6.551219 6.541623 6.858371 7.786732 8.427276 17 C 5.299856 5.165429 5.652495 6.668410 7.290801 18 C 1.937320 3.036434 6.485629 7.258637 6.875417 19 O 1.711670 2.957641 6.517493 7.668667 7.795117 20 C 2.840233 3.007146 4.429158 5.262610 5.290688 21 N 2.090818 2.860275 5.106847 5.905931 5.741613 22 C 2.854920 3.685188 6.709752 7.930633 8.239118 23 H 4.429539 3.704935 2.915946 3.627423 3.973077 24 H 5.880941 4.258101 1.085043 2.152626 3.394041 25 H 7.473516 5.969260 2.144185 1.083693 2.150963 26 H 7.363757 6.182971 3.388806 2.147603 1.083839 27 H 5.602324 4.831576 3.867240 3.392525 2.148999 28 H 3.185961 2.407425 3.395926 3.870489 3.396562 29 H 6.194709 5.900600 4.927907 5.264269 5.515395 30 H 8.047779 7.965812 7.146757 7.511913 7.885173 31 H 8.382075 8.442412 8.281222 8.970931 9.544019 32 H 7.040394 7.097845 7.664035 8.671009 9.367109 33 H 4.807680 4.646596 5.625185 6.790326 7.457550 34 H 2.570887 3.998857 7.426516 8.161866 7.706882 35 H 2.517919 3.301510 6.858459 7.686224 7.377708 36 H 2.561138 3.202086 6.120855 6.716276 6.167756 37 H 3.143316 3.989329 6.591361 7.733249 8.009972 38 H 3.252878 3.524747 6.226474 7.526389 8.004273 39 H 3.711454 4.683094 7.783503 9.018394 9.332348 11 12 13 14 15 11 C 0.000000 12 C 1.390221 0.000000 13 C 6.123612 5.597708 0.000000 14 C 7.484700 6.986399 1.388699 0.000000 15 C 8.442495 7.772069 2.403987 1.388960 0.000000 16 C 8.240978 7.379862 2.772657 2.405200 1.390657 17 C 7.029369 6.083152 2.407347 2.784631 2.412832 18 C 5.589235 4.530096 7.667399 8.833012 9.162231 19 O 6.813930 5.483595 6.245580 7.138271 7.027487 20 C 4.501603 3.495539 3.316625 4.518432 5.026161 21 N 4.722354 3.674680 4.381793 5.508359 5.954261 22 C 7.419831 6.098034 5.658501 6.360955 6.029152 23 H 3.715864 3.035988 2.609922 3.989197 4.777005 24 H 3.868483 3.400077 5.290547 6.460310 7.025289 25 H 3.392597 3.871855 6.267494 7.414301 8.314570 26 H 2.146898 3.391305 6.924597 8.165500 9.258229 27 H 1.083773 2.143716 6.746809 8.085721 9.097665 28 H 2.157164 1.082611 5.890705 7.261576 7.973884 29 H 5.457168 5.145243 1.085941 2.146252 3.387275 30 H 7.917555 7.584066 2.144896 1.083855 2.150093 31 H 9.483251 8.844826 3.386652 2.146845 1.084023 32 H 9.163038 8.225784 3.856653 3.388008 2.148647 33 H 7.122610 6.029492 3.381877 3.867353 3.401831 34 H 6.381922 5.400423 8.062082 9.145364 9.446619 35 H 6.143340 5.058275 8.477891 9.648600 9.903090 36 H 4.830410 3.948828 7.716510 8.954629 9.438262 37 H 7.226871 5.991637 4.761647 5.396144 5.099097 38 H 7.325636 5.983657 5.575041 6.294684 5.911029 39 H 8.495223 7.171003 6.463828 7.008551 6.510353 16 17 18 19 20 16 C 0.000000 17 C 1.390332 0.000000 18 C 8.415116 7.183638 0.000000 19 O 6.002228 4.909166 3.188245 0.000000 20 C 4.556548 3.372972 4.351423 3.505585 0.000000 21 N 5.435830 4.294113 3.369427 2.960864 1.156850 22 C 4.892522 3.938847 4.542212 1.395926 3.592816 23 H 4.535487 3.390256 5.867437 5.194872 2.087452 24 H 6.557127 5.408560 7.098949 6.709945 4.846409 25 H 8.204402 7.185311 8.329288 8.613255 6.160269 26 H 9.264305 8.192709 7.731093 8.815430 6.204724 27 H 8.957698 7.772154 5.586403 7.221725 4.970800 28 H 7.510339 6.196430 3.488998 4.801786 3.239677 29 H 3.858593 3.391171 7.636013 6.662968 3.374011 30 H 3.390070 3.868442 9.617522 8.100881 5.302690 31 H 2.150579 3.395135 10.150724 7.925020 6.062208 32 H 1.084010 2.144371 8.928066 6.249220 5.363385 33 H 2.161520 1.082951 6.739822 4.224838 3.461309 34 H 8.743254 7.604866 1.093419 3.465755 4.786943 35 H 9.054840 7.796542 1.095214 3.493132 5.191729 36 H 8.802599 7.541189 1.094514 4.081207 4.451748 37 H 4.072503 3.188650 4.892323 2.077945 2.993727 38 H 4.668047 3.641786 5.041700 2.072784 3.811658 39 H 5.338113 4.601981 5.175287 2.043412 4.598678 21 22 23 24 25 21 N 0.000000 22 C 3.424882 0.000000 23 H 3.134014 5.105709 0.000000 24 H 5.627288 6.722240 3.254066 0.000000 25 H 6.886333 8.781257 4.350456 2.476832 0.000000 26 H 6.636335 9.275447 4.859404 4.288984 2.476599 27 H 5.001982 7.946521 4.479727 4.952253 4.288958 28 H 3.078886 5.600778 3.459721 4.286861 4.954082 29 H 4.400362 6.276870 2.369436 5.126884 5.698235 30 H 6.258702 7.375338 4.666646 7.118428 7.766406 31 H 6.947075 6.859131 5.840949 8.021632 9.255579 32 H 6.147343 4.996641 5.487843 7.279313 9.077014 33 H 4.236040 3.168734 3.717114 5.320409 7.358347 34 H 3.683414 4.795685 6.510849 8.054347 9.239502 35 H 4.296526 4.872952 6.583853 7.401120 8.733021 36 H 3.536534 5.366129 5.729546 6.863097 7.795197 37 H 2.978495 1.100949 4.567711 6.640904 8.563505 38 H 3.897868 1.098231 4.917333 6.087104 8.304369 39 H 4.359392 1.095123 6.152310 7.754157 9.858089 26 27 28 29 30 26 H 0.000000 27 H 2.475179 0.000000 28 H 4.292495 2.482570 0.000000 29 H 6.107054 6.010098 5.514121 0.000000 30 H 8.399831 8.450669 7.902059 2.467409 0.000000 31 H 10.226264 10.121748 9.045088 4.282198 2.477413 32 H 10.236049 9.898483 8.310250 4.942582 4.286831 33 H 8.431988 7.896644 6.065975 4.275507 4.951082 34 H 8.517898 6.268616 4.335598 8.046834 9.894254 35 H 8.248050 6.188736 4.081401 8.493662 10.481267 36 H 6.943557 4.691900 2.879231 7.532936 9.666249 37 H 9.007179 7.735401 5.554025 5.410368 6.381460 38 H 9.067302 7.978183 5.642495 6.239116 7.354457 39 H 10.367676 8.992541 6.630746 7.155715 8.014972 31 32 33 34 35 31 H 0.000000 32 H 2.477794 0.000000 33 H 4.300317 2.489640 0.000000 34 H 10.384501 9.226520 7.206668 0.000000 35 H 10.895666 9.493837 7.231943 1.762703 0.000000 36 H 10.453724 9.417644 7.200738 1.768232 1.759908 37 H 5.927775 4.289548 2.652726 5.076518 5.427034 38 H 6.763293 4.725898 2.684910 5.484803 5.257697 39 H 7.225057 5.243770 3.819756 5.271244 5.412771 36 37 38 39 36 H 0.000000 37 H 5.596793 0.000000 38 H 5.791360 1.771144 0.000000 39 H 6.101267 1.771100 1.777237 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2877539 0.2198031 0.1465375 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2068.0409966993 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2068.0098402607 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46204597 A.U. after 8 cycles Convg = 0.6277D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13024744D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000495406 0.000619389 -0.000245494 2 16 -0.002049482 0.001854861 0.000227208 3 7 -0.000036622 -0.003010811 -0.001949422 4 6 0.000237352 0.001786848 0.002746885 5 6 0.000265405 0.001864303 0.003843991 6 13 0.002496015 -0.000639059 -0.003491368 7 8 0.002628780 -0.000607438 0.002092054 8 6 -0.000173430 0.000536451 0.000163189 9 6 -0.000239796 0.000361431 -0.000031925 10 6 -0.000152131 -0.000047681 -0.000032420 11 6 0.000144652 -0.000095443 -0.000062111 12 6 0.000797532 0.000139702 -0.000289477 13 6 -0.000200707 0.000858773 0.002436577 14 6 -0.000346293 -0.000303897 -0.000072930 15 6 0.000319183 -0.000453883 -0.000927467 16 6 0.001165589 -0.000381461 -0.000316514 17 6 0.001194174 0.000916928 0.002222415 18 6 -0.000839974 -0.000068929 0.001685845 19 8 -0.001088483 -0.000927545 0.002410591 20 6 -0.000211644 0.000591938 -0.010456687 21 7 -0.004174462 -0.003076798 -0.000246875 22 6 -0.000133913 0.000044750 -0.000216196 23 1 -0.000043284 0.000109482 0.000276657 24 1 -0.000054106 0.000048900 0.000038139 25 1 -0.000048091 0.000038534 -0.000011250 26 1 -0.000035005 -0.000017225 -0.000007069 27 1 0.000007120 -0.000016210 -0.000000615 28 1 0.000139537 0.000003462 -0.000034782 29 1 -0.000058924 0.000045028 0.000223827 30 1 -0.000078959 -0.000094087 -0.000107817 31 1 0.000020402 -0.000091311 -0.000215214 32 1 0.000146658 -0.000102024 -0.000143687 33 1 0.000154615 0.000053508 0.000201810 34 1 -0.000144094 -0.000008680 0.000125662 35 1 -0.000028020 0.000003560 0.000184803 36 1 -0.000083755 -0.000003951 0.000161077 37 1 -0.000130508 0.000073103 -0.000067658 38 1 0.000072375 -0.000031128 0.000000591 39 1 0.000066882 0.000026609 -0.000114344 ------------------------------------------------------------------- Cartesian Forces: Max 0.010456687 RMS 0.001455309 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000008044 Magnitude of corrector gradient = 0.0153246892 Magnitude of analytic gradient = 0.0157415694 Magnitude of difference = 0.0007504146 Angle between gradients (degrees)= 2.3019 Pt 16 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.887357 -1.387547 -0.629617 2 16 0 1.092017 0.007190 -1.487114 3 7 0 -0.453492 -0.093597 -1.141538 4 6 0 -0.895891 -0.562588 0.144518 5 6 0 -2.406891 -0.734880 0.166432 6 13 0 1.318484 2.559322 0.389614 7 8 0 1.796870 1.210987 -0.720865 8 6 0 1.701373 -2.648911 -1.187252 9 6 0 2.238019 -3.760205 -0.550204 10 6 0 2.943006 -3.607486 0.639110 11 6 0 3.118283 -2.343648 1.189077 12 6 0 2.593620 -1.224356 0.552986 13 6 0 -2.965679 -1.665835 1.034424 14 6 0 -4.344911 -1.778828 1.150373 15 6 0 -5.172305 -0.966189 0.386032 16 6 0 -4.615921 -0.064511 -0.514724 17 6 0 -3.235298 0.048264 -0.634202 18 6 0 2.921958 3.241939 1.235868 19 8 0 0.126186 3.606042 -0.252758 20 6 0 -0.413214 0.447384 1.169863 21 7 0 0.179234 1.325276 1.635360 22 6 0 -1.167788 3.399569 -0.734052 23 1 0 -0.426894 -1.511364 0.449435 24 1 0 1.144400 -2.760493 -2.111723 25 1 0 2.106635 -4.744625 -0.983847 26 1 0 3.362342 -4.475898 1.133807 27 1 0 3.670802 -2.223998 2.113723 28 1 0 2.746840 -0.231460 0.956388 29 1 0 -2.319942 -2.296170 1.638553 30 1 0 -4.770760 -2.498331 1.840084 31 1 0 -6.249010 -1.043522 0.485128 32 1 0 -5.259412 0.558382 -1.125457 33 1 0 -2.785326 0.741238 -1.334272 34 1 0 2.713833 3.970506 2.024175 35 1 0 3.537972 3.744410 0.482500 36 1 0 3.534166 2.444794 1.669136 37 1 0 -1.785375 2.823003 -0.028197 38 1 0 -1.167380 2.854900 -1.687693 39 1 0 -1.660679 4.364876 -0.890646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.820209 0.000000 3 N 2.723223 1.586877 0.000000 4 C 3.004382 2.634131 1.438614 0.000000 5 C 4.415907 3.940462 2.436759 1.520949 0.000000 6 Al 4.115850 3.175968 3.538687 3.835342 4.977951 7 O 2.601710 1.591565 2.634964 3.338475 4.716492 8 C 1.391613 2.741552 3.342928 3.587776 4.730096 9 C 2.399745 4.047763 4.586712 4.530870 5.589396 10 C 2.766260 4.583980 5.201377 4.924749 6.090705 11 C 2.395194 4.098072 4.822040 4.514074 5.844782 12 C 1.387079 2.816651 3.665368 3.575118 5.039258 13 C 5.137941 5.061825 3.676660 2.508608 1.390084 14 C 6.493276 6.301301 4.820374 3.792984 2.411201 15 C 7.144782 6.610437 5.036078 4.302202 2.783746 16 C 6.637488 5.790617 4.209460 3.810683 2.406903 17 C 5.320072 4.410760 2.831247 2.540152 1.393050 18 C 5.097310 4.607267 5.307685 5.499222 6.734642 19 O 5.308454 3.925328 3.848803 4.310446 5.043392 20 C 3.449308 3.085290 2.374206 1.518009 2.525741 21 N 3.925202 3.510038 3.181934 2.634869 3.618014 22 C 5.679903 4.145124 3.588658 4.067493 4.409071 23 H 2.556451 2.891941 2.131189 1.101412 2.145555 24 H 2.152581 2.837772 3.256816 3.752892 4.680253 25 H 3.382829 4.884924 5.311420 5.270465 6.145984 26 H 3.850085 5.667599 6.240380 5.867302 6.943707 27 H 3.377313 4.959270 5.669668 5.243352 6.553454 28 H 2.142583 2.960759 3.829154 3.746767 5.238167 29 H 4.865342 5.168823 4.007976 2.695435 2.147634 30 H 7.187753 7.191664 5.771622 4.651522 3.390981 31 H 8.219579 7.673618 6.093967 5.385462 3.867649 32 H 7.423531 6.385551 4.849970 4.680783 3.387976 33 H 5.182879 3.949174 2.484260 2.730704 2.138749 34 H 6.036092 5.537807 6.047364 6.091975 7.198171 35 H 5.504391 4.881484 5.770579 6.190606 7.450190 36 H 4.762676 4.676314 5.499521 5.567245 6.903955 37 H 5.619555 4.282129 3.394112 3.504745 3.617000 38 H 5.333788 3.640681 3.082459 3.887149 4.226190 39 H 6.763658 5.188693 4.625822 5.092776 5.261345 6 7 8 9 10 6 Al 0.000000 7 O 1.811084 0.000000 8 C 5.455163 3.889145 0.000000 9 C 6.454861 4.993645 1.388810 0.000000 10 C 6.382072 5.136228 2.407512 1.390970 0.000000 11 C 5.283704 4.246109 2.783479 2.409689 1.389415 12 C 3.996108 2.861538 2.419481 2.788191 2.410145 13 C 6.051594 5.834297 5.261527 5.828886 6.232082 14 C 7.174423 7.082514 6.540573 7.081864 7.531210 15 C 7.386446 7.384762 7.249430 7.974708 8.538077 16 C 6.551297 6.541657 6.858544 7.786906 8.427418 17 C 5.300051 5.165476 5.652552 6.668485 7.290903 18 C 1.937328 3.036345 6.485634 7.258639 6.875404 19 O 1.711678 2.957465 6.517587 7.668762 7.795185 20 C 2.840396 3.007060 4.428827 5.262269 5.290357 21 N 2.091087 2.860350 5.106683 5.905710 5.741350 22 C 2.854854 3.685005 6.709813 7.930680 8.239115 23 H 4.429493 3.704851 2.915867 3.627441 3.973151 24 H 5.881107 4.258269 1.085042 2.152619 3.394033 25 H 7.473635 5.969458 2.144208 1.083693 2.150951 26 H 7.363796 6.183136 3.388807 2.147606 1.083839 27 H 5.602330 4.831732 3.867252 3.392538 2.149003 28 H 3.185890 2.407545 3.395919 3.870499 3.396572 29 H 6.194659 5.900436 4.927533 5.263940 5.515166 30 H 8.047522 7.965630 7.146744 7.511910 7.885096 31 H 8.381920 8.442358 8.281469 8.971173 9.544149 32 H 7.040449 7.097937 7.664404 8.671366 9.367380 33 H 4.808167 4.646876 5.625407 6.790563 7.457843 34 H 2.571036 3.998876 7.426643 8.161968 7.706938 35 H 2.517775 3.301175 6.858260 7.686066 7.377594 36 H 2.561159 3.201965 6.120778 6.716211 6.167700 37 H 3.142935 3.988843 6.591105 7.732970 8.009624 38 H 3.253013 3.524767 6.226726 7.526635 8.004481 39 H 3.711402 4.683000 7.783610 9.018464 9.332343 11 12 13 14 15 11 C 0.000000 12 C 1.390215 0.000000 13 C 6.123556 5.597544 0.000000 14 C 7.484637 6.986239 1.388702 0.000000 15 C 8.442518 7.772008 2.403978 1.388949 0.000000 16 C 8.241075 7.379887 2.772615 2.405177 1.390664 17 C 7.029479 6.083195 2.407310 2.784639 2.412880 18 C 5.589232 4.530113 7.667535 8.833052 9.162295 19 O 6.813982 5.483631 6.245731 7.138369 7.027613 20 C 4.501299 3.495183 3.316492 4.518257 5.026084 21 N 4.722095 3.674428 4.381591 5.508045 5.954040 22 C 7.419796 6.097978 5.658466 6.360893 6.029144 23 H 3.715918 3.035886 2.609886 3.989199 4.777045 24 H 3.868495 3.400092 5.290489 6.460455 7.025601 25 H 3.392598 3.871860 6.267436 7.414399 8.314813 26 H 2.146883 3.391284 6.924607 8.165550 9.258370 27 H 1.083773 2.143713 6.746801 8.085659 9.097667 28 H 2.157186 1.082614 5.890364 7.261192 7.973580 29 H 5.456974 5.144933 1.085943 2.146268 3.387276 30 H 7.917369 7.583781 2.144867 1.083851 2.150108 31 H 9.483251 8.844739 3.386630 2.146816 1.084018 32 H 9.163221 8.225901 3.856609 3.387958 2.148604 33 H 7.122949 6.029790 3.381900 3.867363 3.401826 34 H 6.381967 5.400504 8.062555 9.145722 9.446991 35 H 6.143277 5.058202 8.477786 9.648423 9.902928 36 H 4.830383 3.948808 7.716743 8.954773 9.438421 37 H 7.226472 5.991201 4.761506 5.396026 5.099103 38 H 7.325818 5.983819 5.575019 6.294661 5.911047 39 H 8.495176 7.170959 6.463621 7.008278 6.510121 16 17 18 19 20 16 C 0.000000 17 C 1.390365 0.000000 18 C 8.415272 7.183907 0.000000 19 O 6.002430 4.909466 3.188248 0.000000 20 C 4.556601 3.373145 4.351697 3.505984 0.000000 21 N 5.435796 4.294263 3.369826 2.961368 1.156882 22 C 4.892604 3.939011 4.542186 1.395938 3.593003 23 H 4.535519 3.390256 5.867467 5.194884 2.087078 24 H 6.557440 5.408691 7.098962 6.710088 4.846178 25 H 8.204651 7.185422 8.329291 8.613380 6.159956 26 H 9.264484 8.192847 7.731064 8.815499 6.204419 27 H 8.957784 7.772289 5.586400 7.221766 4.970547 28 H 7.510146 6.196305 3.489022 4.801696 3.239188 29 H 3.858553 3.391116 7.636120 6.663086 3.373777 30 H 3.390070 3.868447 9.617364 8.100829 5.302324 31 H 2.150615 3.395196 10.150638 7.925026 6.062028 32 H 1.084007 2.144433 8.928167 6.249360 5.363437 33 H 2.161473 1.082952 6.740343 4.225361 3.461785 34 H 8.743721 7.605466 1.093414 3.466003 4.787552 35 H 9.054740 7.796519 1.095223 3.492855 5.191794 36 H 8.802828 7.541510 1.094513 4.081238 4.452048 37 H 4.072645 3.188839 4.892071 2.077894 2.993616 38 H 4.668110 3.641886 5.041794 2.072816 3.811892 39 H 5.338000 4.601992 5.175289 2.043432 4.598762 21 22 23 24 25 21 N 0.000000 22 C 3.425094 0.000000 23 H 3.133741 5.105568 0.000000 24 H 5.627227 6.722392 3.254047 0.000000 25 H 6.886133 8.781352 4.350523 2.476849 0.000000 26 H 6.636064 9.275448 4.859540 4.288980 2.476585 27 H 5.001722 7.946463 4.479823 4.952265 4.288953 28 H 3.078478 5.600560 3.459442 4.286855 4.954093 29 H 4.400086 6.276795 2.369294 5.126581 5.697938 30 H 6.258140 7.375148 4.666602 7.118611 7.766530 31 H 6.946694 6.859028 5.840992 8.022103 9.255964 32 H 6.147284 4.996692 5.487929 7.279867 9.077477 33 H 4.236558 3.169135 3.717261 5.320648 7.358585 34 H 3.684102 4.795912 6.511134 8.054509 9.239610 35 H 4.296792 4.872688 6.583648 7.400875 8.732847 36 H 3.536953 5.366123 5.729647 6.863009 7.795121 37 H 2.978304 1.100942 4.567312 6.640790 8.563294 38 H 3.898179 1.098223 4.917305 6.087427 8.304658 39 H 4.359490 1.095117 6.152092 7.754378 9.858213 26 27 28 29 30 26 H 0.000000 27 H 2.475164 0.000000 28 H 4.292502 2.482607 0.000000 29 H 6.106908 6.009992 5.513678 0.000000 30 H 8.399818 8.450450 7.901514 2.467386 0.000000 31 H 10.226440 10.121686 9.044713 4.282184 2.477418 32 H 10.236351 9.898619 8.310114 4.942541 4.286806 33 H 8.432303 7.897017 6.066146 4.275526 4.951089 34 H 8.517925 6.268627 4.335640 8.047286 9.894385 35 H 8.247940 6.188734 4.081422 8.493540 10.480929 36 H 6.943492 4.691903 2.879276 7.533144 9.666204 37 H 9.006841 7.734980 5.553389 5.410153 6.381190 38 H 9.067515 7.978344 5.642508 6.239057 7.354361 39 H 10.367663 8.992452 6.630540 7.155489 8.014555 31 32 33 34 35 31 H 0.000000 32 H 2.477777 0.000000 33 H 4.300312 2.489607 0.000000 34 H 10.384686 9.226885 7.207502 0.000000 35 H 10.895381 9.493697 7.232137 1.762693 0.000000 36 H 10.453744 9.417819 7.201288 1.768274 1.759864 37 H 5.927694 4.289688 2.653202 5.076600 5.426585 38 H 6.763269 4.725974 2.685186 5.485103 5.257500 39 H 7.224701 5.243607 3.819998 5.271439 5.412622 36 37 38 39 36 H 0.000000 37 H 5.596561 0.000000 38 H 5.791461 1.771119 0.000000 39 H 6.101280 1.771084 1.777261 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2877559 0.2198040 0.1465372 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2068.0530599731 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2068.0219034214 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46204185 A.U. after 8 cycles Convg = 0.6425D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12999734D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000498545 0.000625605 -0.000251655 2 16 -0.002009678 0.001917035 0.000248450 3 7 -0.000104178 -0.003016774 -0.001904780 4 6 0.000011650 0.001373538 0.002279632 5 6 0.000286733 0.001942434 0.003926401 6 13 0.002507605 -0.000652144 -0.003522300 7 8 0.002672901 -0.000634349 0.002087040 8 6 -0.000167955 0.000541675 0.000163367 9 6 -0.000235687 0.000365780 -0.000029565 10 6 -0.000147579 -0.000048372 -0.000030324 11 6 0.000141995 -0.000097222 -0.000058470 12 6 0.000792497 0.000142859 -0.000285226 13 6 -0.000178779 0.000860032 0.002452345 14 6 -0.000340561 -0.000314417 -0.000082412 15 6 0.000329527 -0.000442247 -0.000909199 16 6 0.001185477 -0.000400469 -0.000312672 17 6 0.001216182 0.000918803 0.002243344 18 6 -0.000838306 -0.000069608 0.001684362 19 8 -0.001095291 -0.000932073 0.002423755 20 6 -0.000063647 0.000928781 -0.010218008 21 7 -0.004218689 -0.003139933 -0.000267103 22 6 -0.000134419 0.000039436 -0.000198680 23 1 -0.000046051 0.000162810 0.000333988 24 1 -0.000057636 0.000051617 0.000039628 25 1 -0.000050432 0.000039979 -0.000012997 26 1 -0.000036002 -0.000019054 -0.000007550 27 1 0.000006260 -0.000017365 0.000000431 28 1 0.000146152 0.000004232 -0.000034940 29 1 -0.000067266 0.000049751 0.000239068 30 1 -0.000083813 -0.000104529 -0.000117069 31 1 0.000016367 -0.000090415 -0.000222047 32 1 0.000155337 -0.000107645 -0.000160841 33 1 0.000168530 0.000059316 0.000215822 34 1 -0.000145213 -0.000011739 0.000128390 35 1 -0.000032242 0.000003994 0.000184730 36 1 -0.000087275 -0.000003448 0.000166309 37 1 -0.000142091 0.000072993 -0.000070478 38 1 0.000078237 -0.000029117 -0.000002397 39 1 0.000068793 0.000030251 -0.000118350 ------------------------------------------------------------------- Cartesian Forces: Max 0.010218008 RMS 0.001438973 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000008671 Magnitude of corrector gradient = 0.0157312003 Magnitude of analytic gradient = 0.0155648689 Magnitude of difference = 0.0006991397 Angle between gradients (degrees)= 2.4867 Pt 16 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.887362 -1.387540 -0.629617 2 16 0 1.092027 0.007202 -1.487105 3 7 0 -0.453525 -0.093629 -1.141520 4 6 0 -0.895989 -0.562756 0.144316 5 6 0 -2.406896 -0.734851 0.166494 6 13 0 1.318484 2.559317 0.389612 7 8 0 1.796891 1.210973 -0.720867 8 6 0 1.701370 -2.648902 -1.187247 9 6 0 2.238017 -3.760199 -0.550206 10 6 0 2.943004 -3.607490 0.639110 11 6 0 3.118282 -2.343653 1.189079 12 6 0 2.593632 -1.224353 0.552984 13 6 0 -2.965682 -1.665830 1.034463 14 6 0 -4.344918 -1.778839 1.150360 15 6 0 -5.172298 -0.966186 0.386017 16 6 0 -4.615890 -0.064523 -0.514739 17 6 0 -3.235270 0.048273 -0.634164 18 6 0 2.921941 3.241937 1.235897 19 8 0 0.126177 3.606037 -0.252743 20 6 0 -0.413215 0.447496 1.169953 21 7 0 0.179274 1.325330 1.635352 22 6 0 -1.167786 3.399575 -0.734064 23 1 0 -0.426884 -1.511223 0.449803 24 1 0 1.144336 -2.760462 -2.111684 25 1 0 2.106595 -4.744607 -0.983858 26 1 0 3.362315 -4.475915 1.133804 27 1 0 3.670804 -2.224012 2.113725 28 1 0 2.746982 -0.231456 0.956342 29 1 0 -2.320014 -2.296105 1.638738 30 1 0 -4.770818 -2.498454 1.839932 31 1 0 -6.249015 -1.043600 0.484944 32 1 0 -5.259306 0.558267 -1.125657 33 1 0 -2.785183 0.741309 -1.334096 34 1 0 2.713719 3.970468 2.024225 35 1 0 3.537989 3.744440 0.482599 36 1 0 3.534091 2.444797 1.669257 37 1 0 -1.785501 2.823099 -0.028239 38 1 0 -1.167311 2.854857 -1.687682 39 1 0 -1.660600 4.364906 -0.890795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.820205 0.000000 3 N 2.723233 1.586924 0.000000 4 C 3.004377 2.634121 1.438481 0.000000 5 C 4.415930 3.940494 2.436744 1.520838 0.000000 6 Al 4.115839 3.175948 3.538716 3.835544 4.977930 7 O 2.601688 1.591547 2.635016 3.338601 4.716510 8 C 1.391610 2.741551 3.342916 3.587665 4.730122 9 C 2.399745 4.047762 4.586696 4.530783 5.589418 10 C 2.766266 4.583983 5.201372 4.924743 6.090718 11 C 2.395198 4.098071 4.822043 4.514143 5.844785 12 C 1.387081 2.816649 3.665386 3.575217 5.039273 13 C 5.137960 5.061852 3.676636 2.508538 1.390085 14 C 6.493284 6.301312 4.820330 3.792901 2.411189 15 C 7.144777 6.610434 5.036024 4.302092 2.783731 16 C 6.637458 5.790592 4.209392 3.810545 2.406881 17 C 5.320050 4.410748 2.831193 2.540005 1.393033 18 C 5.097308 4.607259 5.307719 5.499438 6.734609 19 O 5.308447 3.925319 3.848832 4.310605 5.043365 20 C 3.449415 3.085381 2.374311 1.518424 2.525794 21 N 3.925214 3.510031 3.181964 2.635194 3.618033 22 C 5.679904 4.145121 3.588686 4.067615 4.409068 23 H 2.556595 2.892113 2.131335 1.101349 2.145568 24 H 2.152563 2.837745 3.256743 3.752649 4.680218 25 H 3.382817 4.884905 5.311372 5.270310 6.145978 26 H 3.850092 5.667602 6.240366 5.867287 6.943705 27 H 3.377318 4.959272 5.669678 5.243467 6.553453 28 H 2.142602 2.960788 3.829265 3.747050 5.238294 29 H 4.865484 5.168960 4.008057 2.695486 2.147688 30 H 7.187778 7.191692 5.771590 4.651488 3.390991 31 H 8.219560 7.673595 6.093893 5.385363 3.867637 32 H 7.423414 6.385433 4.849819 4.680605 3.387927 33 H 5.182756 3.949061 2.484117 2.730447 2.138673 34 H 6.036058 5.537762 6.047336 6.092140 7.198048 35 H 5.504435 4.881538 5.770678 6.190842 7.450210 36 H 4.762704 4.676341 5.499560 5.567443 6.903896 37 H 5.619703 4.282259 3.394239 3.505000 3.617052 38 H 5.333709 3.640602 3.082426 3.887146 4.226173 39 H 6.763644 5.188654 4.625844 5.092930 5.261401 6 7 8 9 10 6 Al 0.000000 7 O 1.811096 0.000000 8 C 5.455148 3.889122 0.000000 9 C 6.454849 4.993623 1.388809 0.000000 10 C 6.382071 5.136215 2.407514 1.390970 0.000000 11 C 5.283704 4.246096 2.783476 2.409685 1.389415 12 C 3.996105 2.861522 2.419479 2.788190 2.410149 13 C 6.051593 5.834319 5.261540 5.828896 6.232087 14 C 7.174431 7.082534 6.540567 7.081860 7.531212 15 C 7.386436 7.384769 7.249414 7.974696 8.538072 16 C 6.551274 6.541647 6.858503 7.786868 8.427388 17 C 5.300014 5.165466 5.652528 6.668461 7.290878 18 C 1.937328 3.036358 6.485630 7.258637 6.875409 19 O 1.711677 2.957491 6.517576 7.668753 7.795183 20 C 2.840336 3.007103 4.428944 5.262383 5.290455 21 N 2.091026 2.860337 5.106698 5.905733 5.741377 22 C 2.854860 3.685032 6.709807 7.930678 8.239124 23 H 4.429360 3.704861 2.916113 3.627617 3.973200 24 H 5.881060 4.258228 1.085042 2.152632 3.394043 25 H 7.473610 5.969424 2.144191 1.083691 2.150963 26 H 7.363801 6.183127 3.388805 2.147601 1.083839 27 H 5.602340 4.831727 3.867249 3.392532 2.148998 28 H 3.185939 2.407552 3.395927 3.870498 3.396566 29 H 6.194684 5.900529 4.927697 5.264095 5.515283 30 H 8.047613 7.965698 7.146724 7.511892 7.885111 31 H 8.381954 8.442374 8.281416 8.971129 9.544135 32 H 7.040424 7.097873 7.664251 8.671224 9.367274 33 H 4.807953 4.646723 5.625323 6.790478 7.457729 34 H 2.570989 3.998864 7.426605 8.161936 7.706917 35 H 2.517809 3.301243 6.858307 7.686105 7.377626 36 H 2.561156 3.202011 6.120805 6.716234 6.167720 37 H 3.143073 3.989012 6.591234 7.733108 8.009781 38 H 3.252949 3.524710 6.226647 7.526557 8.004410 39 H 3.711406 4.682992 7.783587 9.018456 9.332356 11 12 13 14 15 11 C 0.000000 12 C 1.390217 0.000000 13 C 6.123558 5.597562 0.000000 14 C 7.484642 6.986257 1.388703 0.000000 15 C 8.442513 7.772014 2.403984 1.388950 0.000000 16 C 8.241046 7.379868 2.772616 2.405174 1.390664 17 C 7.029448 6.083174 2.407310 2.784633 2.412876 18 C 5.589235 4.530110 7.667519 8.833048 9.162276 19 O 6.813982 5.483630 6.245725 7.138367 7.027594 20 C 4.501372 3.495263 3.316563 4.518322 5.026124 21 N 4.722114 3.674443 4.381650 5.508121 5.954092 22 C 7.419806 6.097990 5.658485 6.360911 6.029143 23 H 3.715868 3.035863 2.609832 3.989159 4.777037 24 H 3.868492 3.400081 5.290436 6.460374 7.025511 25 H 3.392602 3.871857 6.267414 7.414357 8.314764 26 H 2.146894 3.391295 6.924593 8.165534 9.258348 27 H 1.083773 2.143718 6.746801 8.085670 9.097668 28 H 2.157175 1.082616 5.890506 7.261341 7.973713 29 H 5.457061 5.145040 1.085947 2.146232 3.387258 30 H 7.917415 7.583844 2.144891 1.083857 2.150093 31 H 9.483259 8.844757 3.386654 2.146845 1.084020 32 H 9.163139 8.225826 3.856610 3.387982 2.148647 33 H 7.122801 6.029640 3.381859 3.867356 3.401859 34 H 6.381948 5.400476 8.062449 9.145629 9.446880 35 H 6.143300 5.058227 8.477813 9.648458 9.902950 36 H 4.830395 3.948821 7.716687 8.954727 9.438364 37 H 7.226637 5.991369 4.761581 5.396067 5.099087 38 H 7.325746 5.983748 5.575018 6.294664 5.911050 39 H 8.495195 7.170970 6.463717 7.008386 6.510209 16 17 18 19 20 16 C 0.000000 17 C 1.390358 0.000000 18 C 8.415242 7.183861 0.000000 19 O 6.002404 4.909430 3.188246 0.000000 20 C 4.556624 3.373161 4.351611 3.505908 0.000000 21 N 5.435824 4.294262 3.369743 2.961308 1.156820 22 C 4.892596 3.938998 4.542187 1.395936 3.592970 23 H 4.535532 3.390286 5.867291 5.194785 2.086955 24 H 6.557326 5.408605 7.098941 6.710039 4.846247 25 H 8.204576 7.185368 8.329285 8.613353 6.160055 26 H 9.264440 8.192809 7.731080 8.815501 6.204508 27 H 8.957763 7.772261 5.586410 7.221774 4.970601 28 H 7.510248 6.196394 3.489014 4.801756 3.239360 29 H 3.858558 3.391148 7.636117 6.663095 3.373868 30 H 3.390059 3.868445 9.617457 8.100905 5.302470 31 H 2.150594 3.395180 10.150674 7.925048 6.062109 32 H 1.084007 2.144383 8.928148 6.249345 5.363459 33 H 2.161527 1.082951 6.740123 4.225164 3.461621 34 H 8.743607 7.605335 1.093424 3.465944 4.787362 35 H 9.054757 7.796529 1.095209 3.492899 5.191755 36 H 8.802768 7.541441 1.094514 4.081230 4.451937 37 H 4.072609 3.188830 4.892185 2.077958 2.993715 38 H 4.668112 3.641877 5.041738 2.072784 3.811840 39 H 5.338071 4.602040 5.175283 2.043420 4.598778 21 22 23 24 25 21 N 0.000000 22 C 3.425083 0.000000 23 H 3.133526 5.105528 0.000000 24 H 5.627195 6.722337 3.254312 0.000000 25 H 6.886143 8.781326 4.350710 2.476846 0.000000 26 H 6.636094 9.275457 4.859557 4.288987 2.476595 27 H 5.001745 7.946483 4.479705 4.952262 4.288959 28 H 3.078597 5.600650 3.459453 4.286855 4.954090 29 H 4.400141 6.276830 2.369293 5.126697 5.698074 30 H 6.258321 7.375232 4.666566 7.118495 7.766454 31 H 6.946810 6.859058 5.840986 8.021954 9.255866 32 H 6.147334 4.996690 5.487910 7.279618 9.077283 33 H 4.236355 3.168973 3.717226 5.320542 7.358494 34 H 3.683937 4.795848 6.510847 8.054448 9.239573 35 H 4.296731 4.872733 6.583562 7.400921 8.732886 36 H 3.536828 5.366116 5.729440 6.863029 7.795146 37 H 2.978454 1.100947 4.567353 6.640847 8.563399 38 H 3.898114 1.098229 4.917288 6.087306 8.304558 39 H 4.359538 1.095123 6.152085 7.754296 9.858177 26 27 28 29 30 26 H 0.000000 27 H 2.475172 0.000000 28 H 4.292500 2.482591 0.000000 29 H 6.106996 6.010051 5.513881 0.000000 30 H 8.399811 8.450519 7.901729 2.467359 0.000000 31 H 10.226411 10.121715 9.044875 4.282179 2.477430 32 H 10.236235 9.898563 8.310176 4.942545 4.286826 33 H 8.432182 7.896858 6.066072 4.275513 4.951087 34 H 8.517918 6.268621 4.335626 8.047174 9.894403 35 H 8.247979 6.188750 4.081406 8.493588 10.481047 36 H 6.943520 4.691910 2.879257 7.533102 9.666249 37 H 9.006996 7.735155 5.553658 5.410247 6.381309 38 H 9.067443 7.978281 5.642507 6.239086 7.354404 39 H 10.367681 8.992489 6.630629 7.155587 8.014739 31 32 33 34 35 31 H 0.000000 32 H 2.477809 0.000000 33 H 4.300342 2.489626 0.000000 34 H 10.384646 9.226809 7.207198 0.000000 35 H 10.895448 9.493713 7.231990 1.762703 0.000000 36 H 10.453740 9.417769 7.201057 1.768244 1.759899 37 H 5.927704 4.289652 2.653012 5.076618 5.426728 38 H 6.763282 4.725951 2.685072 5.485001 5.257502 39 H 7.224829 5.243696 3.819903 5.271394 5.412626 36 37 38 39 36 H 0.000000 37 H 5.596666 0.000000 38 H 5.791405 1.771134 0.000000 39 H 6.101270 1.771093 1.777248 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2877550 0.2198041 0.1465372 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2068.0509924469 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2068.0198359005 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46204094 A.U. after 7 cycles Convg = 0.7072D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13005303D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000497701 0.000625505 -0.000248307 2 16 -0.002025916 0.001901476 0.000250131 3 7 -0.000082688 -0.003032654 -0.001936652 4 6 0.000093029 0.001538401 0.002445847 5 6 0.000265842 0.001904572 0.003903563 6 13 0.002506874 -0.000651559 -0.003514160 7 8 0.002664680 -0.000629030 0.002089420 8 6 -0.000172636 0.000543378 0.000165373 9 6 -0.000238908 0.000367140 -0.000032024 10 6 -0.000151128 -0.000049600 -0.000031751 11 6 0.000142588 -0.000098189 -0.000059577 12 6 0.000800850 0.000144126 -0.000287918 13 6 -0.000191224 0.000863243 0.002465162 14 6 -0.000347349 -0.000315256 -0.000081796 15 6 0.000327521 -0.000447829 -0.000929217 16 6 0.001188064 -0.000393421 -0.000323475 17 6 0.001217460 0.000924691 0.002252781 18 6 -0.000847529 -0.000069955 0.001698025 19 8 -0.001098122 -0.000934359 0.002428145 20 6 -0.000185828 0.000753062 -0.010334658 21 7 -0.004137959 -0.003023912 -0.000214547 22 6 -0.000134247 0.000046288 -0.000215328 23 1 -0.000037228 0.000107465 0.000292874 24 1 -0.000055096 0.000048736 0.000038410 25 1 -0.000048395 0.000037916 -0.000011845 26 1 -0.000035012 -0.000017621 -0.000007023 27 1 0.000006409 -0.000016325 -0.000000141 28 1 0.000140314 0.000002573 -0.000034729 29 1 -0.000061508 0.000047622 0.000225727 30 1 -0.000078784 -0.000097027 -0.000112625 31 1 0.000018825 -0.000090681 -0.000215893 32 1 0.000147617 -0.000104557 -0.000149773 33 1 0.000157235 0.000055269 0.000203991 34 1 -0.000144127 -0.000011959 0.000122417 35 1 -0.000025573 0.000005796 0.000181554 36 1 -0.000084633 -0.000003512 0.000160933 37 1 -0.000132368 0.000073508 -0.000067594 38 1 0.000073394 -0.000030245 0.000000479 39 1 0.000067857 0.000026926 -0.000115798 ------------------------------------------------------------------- Cartesian Forces: Max 0.010334658 RMS 0.001444888 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000915 Magnitude of corrector gradient = 0.0155636372 Magnitude of analytic gradient = 0.0156288557 Magnitude of difference = 0.0002070984 Angle between gradients (degrees)= 0.7221 Pt 16 Step number 5 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16997 NET REACTION COORDINATE UP TO THIS POINT = 2.75103 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.888241 -1.386445 -0.630052 2 16 0 1.090709 0.008423 -1.486965 3 7 0 -0.453627 -0.098213 -1.144481 4 6 0 -0.895762 -0.559970 0.148750 5 6 0 -2.406411 -0.731549 0.173289 6 13 0 1.320438 2.558811 0.386889 7 8 0 1.800356 1.210141 -0.718102 8 6 0 1.701062 -2.647949 -1.186958 9 6 0 2.237586 -3.759555 -0.550261 10 6 0 2.942730 -3.607571 0.639052 11 6 0 3.118543 -2.343819 1.188966 12 6 0 2.595053 -1.224096 0.552470 13 6 0 -2.966023 -1.664304 1.038792 14 6 0 -4.345536 -1.779371 1.150239 15 6 0 -5.171735 -0.967004 0.384357 16 6 0 -4.613828 -0.065191 -0.515291 17 6 0 -3.233150 0.049905 -0.630218 18 6 0 2.920448 3.241817 1.238909 19 8 0 0.124726 3.604807 -0.249542 20 6 0 -0.413407 0.448923 1.151899 21 7 0 0.172938 1.320687 1.634926 22 6 0 -1.168024 3.399652 -0.734445 23 1 0 -0.427734 -1.508731 0.455909 24 1 0 1.143188 -2.759433 -2.110890 25 1 0 2.105576 -4.743813 -0.984101 26 1 0 3.361575 -4.476278 1.133656 27 1 0 3.670960 -2.224352 2.113707 28 1 0 2.749925 -0.231385 0.955605 29 1 0 -2.321304 -2.295101 1.643470 30 1 0 -4.772482 -2.500420 1.837663 31 1 0 -6.248637 -1.045531 0.480408 32 1 0 -5.256255 0.556158 -1.128713 33 1 0 -2.781917 0.742491 -1.329830 34 1 0 2.710708 3.970240 2.026829 35 1 0 3.537429 3.744547 0.486430 36 1 0 3.532320 2.444726 1.672655 37 1 0 -1.788275 2.824635 -0.029650 38 1 0 -1.165779 2.854205 -1.687681 39 1 0 -1.659195 4.365470 -0.893226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.820993 0.000000 3 N 2.721861 1.585446 0.000000 4 C 3.006704 2.635280 1.442619 0.000000 5 C 4.417950 3.941300 2.439467 1.520560 0.000000 6 Al 4.113589 3.173103 3.542905 3.833412 4.976093 7 O 2.599565 1.593385 2.640839 3.339727 4.718223 8 C 1.391608 2.742052 3.338509 3.589884 4.732251 9 C 2.400012 4.048506 4.582701 4.532530 5.590979 10 C 2.766942 4.585340 5.199214 4.925676 6.091120 11 C 2.395628 4.099483 4.821630 4.514290 5.844325 12 C 1.387191 2.818057 3.666293 3.576289 5.039942 13 C 5.140635 5.063056 3.678513 2.509524 1.390069 14 C 6.494906 6.301096 4.820683 3.793529 2.410927 15 C 7.144803 6.608442 5.035145 4.301759 2.783344 16 C 6.635947 5.787168 4.207641 3.809170 2.406422 17 C 5.318999 4.408116 2.830575 2.538133 1.392764 18 C 5.096987 4.607947 5.312319 5.495952 6.730424 19 O 5.307294 3.924069 3.853280 4.306437 5.038792 20 C 3.441149 3.069202 2.361003 1.502278 2.514609 21 N 3.924405 3.508638 3.182917 2.624445 3.605704 22 C 5.679646 4.143500 3.593543 4.066051 4.407313 23 H 2.560860 2.895200 2.133420 1.101610 2.144540 24 H 2.152459 2.837792 3.250517 3.755120 4.682888 25 H 3.382972 4.885342 5.306302 5.272183 6.147831 26 H 3.850772 5.668953 6.238039 5.867915 6.943700 27 H 3.377631 4.960627 5.669963 5.242726 6.551955 28 H 2.142655 2.962541 3.832863 3.748335 5.239273 29 H 4.869787 5.171815 4.010885 2.697598 2.147875 30 H 7.189979 7.191971 5.772027 4.652605 3.390773 31 H 8.219375 7.671204 6.092604 5.385076 3.867248 32 H 7.420660 6.380619 4.847028 4.678841 3.387478 33 H 5.180004 3.944716 2.482352 2.727670 2.138496 34 H 6.035689 5.537792 6.051655 6.087414 7.192172 35 H 5.503947 4.882555 5.775396 6.188382 7.447330 36 H 4.762702 4.677631 5.503686 5.564027 6.899663 37 H 5.622317 4.282915 3.401054 3.504848 3.615207 38 H 5.331860 3.637376 3.085287 3.886127 4.226111 39 H 6.762995 5.186363 4.630442 5.092004 5.260741 6 7 8 9 10 6 Al 0.000000 7 O 1.808380 0.000000 8 C 5.452726 3.887743 0.000000 9 C 6.452996 4.991715 1.388851 0.000000 10 C 6.381197 5.133929 2.407681 1.390969 0.000000 11 C 5.283208 4.243248 2.783301 2.409420 1.389382 12 C 3.995303 2.858567 2.419129 2.787894 2.410255 13 C 6.052555 5.836736 5.263384 5.830327 6.232932 14 C 7.176753 7.085187 6.540510 7.081689 7.531431 15 C 7.387806 7.386842 7.247755 7.973073 8.537096 16 C 6.550941 6.542887 6.855627 7.784049 8.425113 17 C 5.297573 5.166242 5.651090 6.666883 7.289010 18 C 1.937129 3.035162 6.485452 7.258557 6.875641 19 O 1.711397 2.960019 6.516176 7.667362 7.794173 20 C 2.836033 2.996181 4.419485 5.257033 5.289783 21 N 2.099357 2.863119 5.103750 5.903107 5.740317 22 C 2.856020 3.688565 6.708942 7.930091 8.239294 23 H 4.427840 3.706070 2.920377 3.630773 3.974757 24 H 5.878268 4.257846 1.085036 2.152559 3.394093 25 H 7.471570 5.967703 2.144161 1.083700 2.150930 26 H 7.363177 6.180759 3.389003 2.147702 1.083844 27 H 5.602277 4.828462 3.867082 3.392365 2.149004 28 H 3.186230 2.404365 3.395655 3.870156 3.396470 29 H 6.196913 5.903543 4.931050 5.266930 5.517380 30 H 8.051350 7.968840 7.146809 7.511901 7.885870 31 H 8.383968 8.444571 8.279226 8.969069 9.543084 32 H 7.039926 7.098736 7.659892 8.667043 9.364026 33 H 4.803692 4.646519 5.622508 6.787603 7.454604 34 H 2.571845 3.997691 7.426186 8.161800 7.707332 35 H 2.516133 3.300232 6.858314 7.686083 7.377709 36 H 2.560983 3.199940 6.120967 6.716457 6.168164 37 H 3.147739 3.994851 6.592724 7.734995 8.012668 38 H 3.251519 3.527179 6.224404 7.524522 8.003004 39 H 3.712267 4.685645 7.782394 9.017681 9.332469 11 12 13 14 15 11 C 0.000000 12 C 1.390305 0.000000 13 C 6.124234 5.599630 0.000000 14 C 7.485491 6.988378 1.388782 0.000000 15 C 8.442258 7.772859 2.404095 1.388927 0.000000 16 C 8.239309 7.379101 2.772651 2.405075 1.390645 17 C 7.027329 6.081922 2.407376 2.784543 2.412795 18 C 5.589371 4.530062 7.665547 8.832594 9.161215 19 O 6.813105 5.483069 6.243081 7.136666 7.025367 20 C 4.502827 3.494157 3.315777 4.519617 5.023510 21 N 4.722719 3.676176 4.372485 5.501081 5.946678 22 C 7.420352 6.098848 5.658694 6.361674 6.029022 23 H 3.716292 3.037693 2.608998 3.988047 4.775368 24 H 3.868309 3.399803 5.292014 6.459224 7.022628 25 H 3.392387 3.871569 6.268699 7.413512 8.312413 26 H 2.146976 3.391463 6.924934 8.165363 9.257097 27 H 1.083782 2.143724 6.746751 8.086439 9.097518 28 H 2.157015 1.082579 5.893407 7.264964 7.976224 29 H 5.459018 5.148582 1.085912 2.146339 3.387353 30 H 7.919193 7.586916 2.144896 1.083857 2.150085 31 H 9.483231 8.845786 3.386772 2.146856 1.084026 32 H 9.160717 8.224276 3.856642 3.387879 2.148615 33 H 7.119345 6.026800 3.381852 3.867225 3.401770 34 H 6.382451 5.400763 8.059131 9.144234 9.444946 35 H 6.143063 5.057652 8.476772 9.648598 9.902457 36 H 4.830666 3.948866 7.714556 8.954135 9.437170 37 H 7.230132 5.995385 4.762272 5.397091 5.098601 38 H 7.324614 5.982865 5.575972 6.295608 5.911232 39 H 8.495697 7.171605 6.465189 7.010795 6.511946 16 17 18 19 20 16 C 0.000000 17 C 1.390226 0.000000 18 C 8.413016 7.179743 0.000000 19 O 5.999450 4.904852 3.187995 0.000000 20 C 4.548338 3.359480 4.349990 3.494742 0.000000 21 N 5.427451 4.283363 3.375852 2.961545 1.156325 22 C 4.891496 3.936548 4.542537 1.395859 3.582533 23 H 4.533258 3.388123 5.864394 5.191450 2.077744 24 H 6.553481 5.407134 7.098931 6.708609 4.833459 25 H 8.201199 7.183798 8.329230 8.611782 6.154045 26 H 9.261953 8.190726 7.731408 8.814441 6.205516 27 H 8.956078 7.769691 5.586372 7.220791 4.975292 28 H 7.511060 6.196059 3.488907 4.802127 3.241607 29 H 3.858551 3.391190 7.635253 6.661491 3.378074 30 H 3.389971 3.868351 9.618366 8.100177 5.307583 31 H 2.150601 3.395090 10.150310 7.923271 6.060875 32 H 1.084008 2.144235 8.926190 6.246772 5.354051 33 H 2.161416 1.082932 6.735133 4.220006 3.443109 34 H 8.740476 7.599893 1.093347 3.464493 4.788034 35 H 9.053206 7.793460 1.095275 3.493955 5.187782 36 H 8.800371 7.537239 1.094476 4.080726 4.452322 37 H 4.070712 3.185510 4.894421 2.077641 2.988365 38 H 4.667592 3.640927 5.041074 2.072933 3.796664 39 H 5.338862 4.601153 5.175106 2.043358 4.590628 21 22 23 24 25 21 N 0.000000 22 C 3.425521 0.000000 23 H 3.123539 5.104626 0.000000 24 H 5.623158 6.720910 3.258912 0.000000 25 H 6.882772 8.780365 4.353968 2.476611 0.000000 26 H 6.635020 9.275632 4.860508 4.289041 2.476692 27 H 5.003268 7.947148 4.478805 4.952087 4.288884 28 H 3.084034 5.602769 3.461044 4.286726 4.953751 29 H 4.392635 6.278116 2.369448 5.129671 5.700665 30 H 6.252931 7.376904 4.665783 7.117114 7.765490 31 H 6.940355 6.859165 5.839356 8.018190 9.252835 32 H 6.139898 4.995452 5.485382 7.273973 9.072328 33 H 4.225548 3.165382 3.714707 5.317892 7.355722 34 H 3.689715 4.795287 6.506669 8.053965 9.239405 35 H 4.302782 4.873477 6.581822 7.401366 8.732978 36 H 3.542645 5.366493 5.726458 6.863413 7.795450 37 H 2.979770 1.100950 4.567812 6.641299 8.564721 38 H 3.896609 1.098261 4.916798 6.084683 8.302208 39 H 4.361074 1.095110 6.151659 7.752439 9.857017 26 27 28 29 30 26 H 0.000000 27 H 2.475357 0.000000 28 H 4.292428 2.482222 0.000000 29 H 6.108401 6.011103 5.518101 0.000000 30 H 8.400151 8.452463 7.906526 2.467416 0.000000 31 H 10.225114 10.122040 9.047805 4.282299 2.477474 32 H 10.232826 9.896448 8.310446 4.942531 4.286734 33 H 8.428927 7.893018 6.064068 4.275469 4.950943 34 H 8.518513 6.269179 4.336209 8.045036 9.894613 35 H 8.248139 6.188184 4.080236 8.493576 10.482369 36 H 6.944061 4.691912 2.878867 7.532046 9.667029 37 H 9.009860 7.738831 5.559249 5.412499 6.383461 38 H 9.066028 7.977239 5.642744 6.240766 7.355840 39 H 10.367879 8.993218 6.632465 7.157962 8.018152 31 32 33 34 35 31 H 0.000000 32 H 2.477801 0.000000 33 H 4.300248 2.489481 0.000000 34 H 10.383605 9.224202 7.201004 0.000000 35 H 10.895502 9.492280 7.228089 1.762735 0.000000 36 H 10.453252 9.415594 7.195979 1.768524 1.759742 37 H 5.927325 4.287285 2.648229 5.077634 5.429152 38 H 6.763431 4.724983 2.683151 5.483637 5.257340 39 H 7.226948 5.244536 3.817998 5.270577 5.412383 36 37 38 39 36 H 0.000000 37 H 5.599188 0.000000 38 H 5.790653 1.771283 0.000000 39 H 6.101216 1.771044 1.777229 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2879272 0.2198666 0.1465753 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2068.5348566641 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2068.5036963657 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46267326 A.U. after 11 cycles Convg = 0.5911D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13065394D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000441575 0.000542710 -0.000214861 2 16 -0.001070627 0.001415852 0.000036428 3 7 -0.000505820 -0.003003458 -0.002001554 4 6 -0.000450814 -0.000386772 -0.000352412 5 6 0.000068826 0.001458720 0.003203394 6 13 0.002076560 -0.000543864 -0.002736989 7 8 0.002160581 -0.000872059 0.001622063 8 6 -0.000171011 0.000517230 0.000120432 9 6 -0.000269738 0.000356319 -0.000048190 10 6 -0.000182376 -0.000012720 -0.000060595 11 6 0.000163795 -0.000050397 -0.000113301 12 6 0.000791074 0.000186412 -0.000303223 13 6 -0.000204450 0.000896066 0.002452785 14 6 -0.000291193 -0.000220939 0.000046629 15 6 0.000336951 -0.000533015 -0.001007129 16 6 0.001053340 -0.000229286 -0.000232970 17 6 0.000988870 0.000994321 0.002187711 18 6 -0.000784933 -0.000060785 0.001597269 19 8 -0.001022034 -0.000891980 0.002212636 20 6 0.000419564 0.002213280 -0.006006703 21 7 -0.003349624 -0.001860748 -0.000689519 22 6 -0.000116155 0.000022888 -0.000193036 23 1 0.000000976 0.000095886 0.000196463 24 1 -0.000053169 0.000047104 0.000034136 25 1 -0.000053481 0.000037998 -0.000011080 26 1 -0.000041635 -0.000014258 -0.000007268 27 1 0.000007928 -0.000013013 -0.000004987 28 1 0.000126274 0.000006695 -0.000032906 29 1 -0.000050757 0.000067531 0.000231300 30 1 -0.000075480 -0.000077584 -0.000097651 31 1 0.000027589 -0.000118012 -0.000240142 32 1 0.000138249 -0.000091098 -0.000129689 33 1 0.000142115 0.000062779 0.000204627 34 1 -0.000181121 -0.000027199 0.000124058 35 1 0.000011172 0.000027202 0.000218714 36 1 -0.000096551 -0.000003420 0.000180900 37 1 -0.000120694 0.000071142 -0.000070579 38 1 0.000067973 -0.000029704 -0.000000846 39 1 0.000068249 0.000020176 -0.000113915 ------------------------------------------------------------------- Cartesian Forces: Max 0.006006703 RMS 0.001072280 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.888313 -1.386363 -0.630082 2 16 0 1.090829 0.008431 -1.487007 3 7 0 -0.453933 -0.098817 -1.144974 4 6 0 -0.896160 -0.561134 0.147105 5 6 0 -2.406526 -0.731503 0.173621 6 13 0 1.320533 2.558776 0.386823 7 8 0 1.800507 1.209877 -0.718027 8 6 0 1.701017 -2.647837 -1.186954 9 6 0 2.237499 -3.759471 -0.550289 10 6 0 2.942664 -3.607554 0.639016 11 6 0 3.118595 -2.343806 1.188903 12 6 0 2.595244 -1.224025 0.552382 13 6 0 -2.966076 -1.664066 1.039401 14 6 0 -4.345589 -1.779368 1.150326 15 6 0 -5.171639 -0.967185 0.384047 16 6 0 -4.613649 -0.065149 -0.515296 17 6 0 -3.233029 0.050192 -0.629709 18 6 0 2.920282 3.241808 1.239262 19 8 0 0.124576 3.604667 -0.249243 20 6 0 -0.413426 0.449682 1.152822 21 7 0 0.173077 1.321485 1.634724 22 6 0 -1.168037 3.399653 -0.734503 23 1 0 -0.427583 -1.508905 0.455940 24 1 0 1.142957 -2.759257 -2.110777 25 1 0 2.105328 -4.743690 -0.984144 26 1 0 3.361373 -4.476321 1.133630 27 1 0 3.671010 -2.224390 2.113653 28 1 0 2.750408 -0.231337 0.955454 29 1 0 -2.321468 -2.294708 1.644389 30 1 0 -4.772786 -2.500664 1.837346 31 1 0 -6.248567 -1.046212 0.479284 32 1 0 -5.255860 0.555900 -1.129202 33 1 0 -2.781428 0.742806 -1.329039 34 1 0 2.709751 3.969984 2.027266 35 1 0 3.537761 3.744824 0.487471 36 1 0 3.531838 2.444725 1.673497 37 1 0 -1.788742 2.824925 -0.029881 38 1 0 -1.165523 2.854051 -1.687669 39 1 0 -1.658911 4.365552 -0.893739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.820920 0.000000 3 N 2.721949 1.585805 0.000000 4 C 3.006378 2.634929 1.441794 0.000000 5 C 4.418192 3.941659 2.439591 1.520176 0.000000 6 Al 4.113465 3.173053 3.543718 3.834714 4.976179 7 O 2.599213 1.593250 2.641489 3.340202 4.718381 8 C 1.391583 2.741919 3.338125 3.588784 4.732379 9 C 2.399987 4.048379 4.582340 4.531615 5.591028 10 C 2.766940 4.585260 5.199109 4.925365 6.091149 11 C 2.395621 4.099432 4.821817 4.514590 5.844423 12 C 1.387201 2.818035 3.666687 3.576811 5.040213 13 C 5.140951 5.063444 3.678636 2.509423 1.390088 14 C 6.495062 6.301301 4.820544 3.793298 2.410797 15 C 7.144724 6.608418 5.034752 4.301249 2.783106 16 C 6.635834 5.787116 4.207240 3.808478 2.406248 17 C 5.319007 4.408226 2.830385 2.537345 1.392657 18 C 5.096997 4.608055 5.313161 5.497309 6.730354 19 O 5.307182 3.924107 3.853932 4.307306 5.038616 20 C 3.442064 3.070209 2.362701 1.505406 2.515249 21 N 3.924771 3.508787 3.183885 2.626887 3.606097 22 C 5.679624 4.143564 3.594123 4.066815 4.407379 23 H 2.560826 2.895328 2.133535 1.101460 2.144825 24 H 2.152406 2.837587 3.249735 3.753368 4.682850 25 H 3.382913 4.885154 5.305707 5.270904 6.147755 26 H 3.850769 5.668871 6.237879 5.867581 6.943625 27 H 3.377629 4.960602 5.670261 5.243355 6.552013 28 H 2.142713 2.962652 3.833688 3.749621 5.239790 29 H 4.870376 5.172414 4.011256 2.697896 2.148024 30 H 7.190278 7.192278 5.771966 4.652625 3.390737 31 H 8.219198 7.671070 6.092090 5.384599 3.867009 32 H 7.420290 6.380299 4.846381 4.678002 3.387249 33 H 5.179612 3.944444 2.481823 2.726444 2.138253 34 H 6.035455 5.537592 6.052036 6.088402 7.191403 35 H 5.504424 4.883305 5.776856 6.190055 7.447855 36 H 4.762866 4.677910 5.504521 5.565270 6.899436 37 H 5.622803 4.283432 3.401972 3.506197 3.615418 38 H 5.331559 3.637162 3.085500 3.886186 4.226190 39 H 6.762902 5.186284 4.630948 5.092875 5.261003 6 7 8 9 10 6 Al 0.000000 7 O 1.808479 0.000000 8 C 5.452556 3.887384 0.000000 9 C 6.452848 4.991344 1.388842 0.000000 10 C 6.381108 5.133588 2.407677 1.390965 0.000000 11 C 5.283150 4.242923 2.783282 2.409404 1.389384 12 C 3.995233 2.858221 2.419126 2.787893 2.410273 13 C 6.052543 5.836815 5.263670 5.830525 6.233030 14 C 7.176864 7.085254 6.540532 7.081662 7.531423 15 C 7.387876 7.386812 7.247485 7.972776 8.536889 16 C 6.550826 6.542797 6.855393 7.783795 8.424900 17 C 5.297289 5.166155 5.651080 6.666822 7.288893 18 C 1.937106 3.035394 6.485449 7.258552 6.875649 19 O 1.711368 2.960324 6.516001 7.667176 7.794020 20 C 2.835780 2.996577 4.420412 5.257846 5.290416 21 N 2.098762 2.862940 5.104115 5.903578 5.740860 22 C 2.856121 3.688854 6.708824 7.929985 8.239258 23 H 4.427947 3.705989 2.920138 3.630455 3.974470 24 H 5.878012 4.257482 1.085032 2.152573 3.394100 25 H 7.471377 5.967302 2.144108 1.083692 2.150950 26 H 7.363106 6.180435 3.388988 2.147685 1.083843 27 H 5.602264 4.828186 3.867064 3.392346 2.148997 28 H 3.186317 2.404152 3.395674 3.870150 3.396459 29 H 6.196932 5.903711 4.931692 5.267477 5.517737 30 H 8.051738 7.969079 7.146900 7.511956 7.886024 31 H 8.384258 8.444590 8.278735 8.968562 9.542784 32 H 7.039801 7.098526 7.659335 8.666486 9.363586 33 H 4.802918 4.646033 5.622185 6.787236 7.454133 34 H 2.571475 3.997693 7.425922 8.161574 7.707177 35 H 2.516533 3.301095 6.858822 7.686486 7.377979 36 H 2.560938 3.200272 6.121133 6.716590 6.168254 37 H 3.148344 3.995577 6.593054 7.735354 8.013140 38 H 3.251335 3.527159 6.224030 7.524152 8.002688 39 H 3.712326 4.685801 7.782206 9.017536 9.332430 11 12 13 14 15 11 C 0.000000 12 C 1.390311 0.000000 13 C 6.124346 5.599920 0.000000 14 C 7.485594 6.988641 1.388760 0.000000 15 C 8.442207 7.772952 2.404088 1.388951 0.000000 16 C 8.239185 7.379097 2.772745 2.405141 1.390626 17 C 7.027212 6.081919 2.407462 2.784530 2.412668 18 C 5.589360 4.530024 7.665295 8.832497 9.161125 19 O 6.812983 5.482980 6.242778 7.136456 7.025154 20 C 4.503337 3.494842 3.316144 4.520019 5.023855 21 N 4.723261 3.676681 4.372895 5.501661 5.947117 22 C 7.420379 6.098915 5.658704 6.361735 6.029035 23 H 3.716137 3.037752 2.609301 3.988245 4.775427 24 H 3.868286 3.399778 5.292184 6.459033 7.022093 25 H 3.392387 3.871559 6.268808 7.413332 8.311930 26 H 2.147002 3.391493 6.924902 8.165236 9.256792 27 H 1.083782 2.143727 6.746769 8.086526 9.097502 28 H 2.156985 1.082577 5.893891 7.265504 7.976642 29 H 5.459319 5.149068 1.085928 2.146331 3.387367 30 H 7.919531 7.587411 2.144951 1.083864 2.150050 31 H 9.483198 8.845901 3.386772 2.146892 1.084016 32 H 9.160426 8.224092 3.856708 3.387967 2.148675 33 H 7.118812 6.026340 3.381810 3.867197 3.401742 34 H 6.382315 5.400568 8.058127 9.143408 9.444158 35 H 6.143217 5.057866 8.477064 9.649004 9.902898 36 H 4.830697 3.948903 7.714086 8.953800 9.436860 37 H 7.230710 5.996029 4.762407 5.397209 5.098571 38 H 7.324347 5.982634 5.576045 6.295682 5.911245 39 H 8.495731 7.171644 6.465447 7.011169 6.512303 16 17 18 19 20 16 C 0.000000 17 C 1.390146 0.000000 18 C 8.412762 7.179325 0.000000 19 O 5.999092 4.904341 3.187991 0.000000 20 C 4.548576 3.359638 4.349374 3.494161 0.000000 21 N 5.427531 4.283154 3.375080 2.960507 1.155966 22 C 4.891334 3.936250 4.542578 1.395836 3.582424 23 H 4.533308 3.388207 5.864389 5.191413 2.078919 24 H 6.553037 5.407016 7.098903 6.708348 4.834324 25 H 8.200806 7.183661 8.329217 8.611534 6.154823 26 H 9.261661 8.190533 7.731444 8.814281 6.206043 27 H 8.955963 7.769525 5.586364 7.220690 4.975587 28 H 7.511329 6.196251 3.488860 4.802210 3.242313 29 H 3.858661 3.391316 7.634991 6.661201 3.378452 30 H 3.389982 3.868343 9.618575 8.100189 5.308213 31 H 2.150496 3.394913 10.150492 7.923281 6.061371 32 H 1.083982 2.144079 8.925974 6.246471 5.354258 33 H 2.161482 1.082922 6.734291 4.219131 3.442817 34 H 8.739515 7.598745 1.093396 3.463969 4.786588 35 H 9.053559 7.793715 1.095215 3.494599 5.187730 36 H 8.799957 7.536709 1.094487 4.080665 4.451563 37 H 4.070412 3.185106 4.894836 2.077716 2.988655 38 H 4.667522 3.640808 5.040941 2.072884 3.796713 39 H 5.338989 4.601075 5.175085 2.043318 4.590608 21 22 23 24 25 21 N 0.000000 22 C 3.424997 0.000000 23 H 3.124329 5.104837 0.000000 24 H 5.623336 6.720639 3.258529 0.000000 25 H 6.883198 8.780163 4.353540 2.476577 0.000000 26 H 6.635577 9.275583 4.860145 4.289039 2.476712 27 H 5.003812 7.947215 4.478659 4.952064 4.288891 28 H 3.084689 5.603058 3.461404 4.286730 4.953735 29 H 4.393143 6.278159 2.369958 5.130236 5.701159 30 H 6.253914 7.377151 4.666118 7.116921 7.765334 31 H 6.941077 6.859357 5.839392 8.017330 9.252055 32 H 6.139932 4.995299 5.485285 7.273143 9.071592 33 H 4.224674 3.164702 3.714423 5.317552 7.355336 34 H 3.688272 4.794777 6.506163 8.053629 9.239158 35 H 4.302309 4.874105 6.582295 7.401962 8.733406 36 H 3.541814 5.366487 5.726312 6.863593 7.795595 37 H 2.979929 1.100945 4.568463 6.641391 8.564947 38 H 3.896012 1.098277 4.916808 6.084187 8.301752 39 H 4.360694 1.095114 6.151995 7.752068 9.856772 26 27 28 29 30 26 H 0.000000 27 H 2.475382 0.000000 28 H 4.292424 2.482174 0.000000 29 H 6.108600 6.011235 5.518701 0.000000 30 H 8.400177 8.452832 7.907340 2.467511 0.000000 31 H 10.224714 10.122118 9.048333 4.282327 2.477437 32 H 10.232319 9.896217 8.310587 4.942614 4.286764 33 H 8.428406 7.892423 6.063751 4.275434 4.950919 34 H 8.518407 6.269111 4.336074 8.044013 9.894125 35 H 8.248385 6.188193 4.080293 8.493820 10.483009 36 H 6.944162 4.691880 2.878807 7.531552 9.666980 37 H 9.010307 7.739457 5.560172 5.412728 6.383803 38 H 9.065697 7.977008 5.642716 6.240877 7.356021 39 H 10.367844 8.993319 6.632722 7.158222 8.018726 31 32 33 34 35 31 H 0.000000 32 H 2.477793 0.000000 33 H 4.300195 2.489514 0.000000 34 H 10.383157 9.223352 7.199480 0.000000 35 H 10.896161 9.492662 7.227999 1.762744 0.000000 36 H 10.453187 9.415223 7.195074 1.768444 1.759815 37 H 5.927478 4.286944 2.647349 5.077347 5.430055 38 H 6.763510 4.724853 2.682745 5.483046 5.257908 39 H 7.227540 5.244705 3.817567 5.270100 5.412804 36 37 38 39 36 H 0.000000 37 H 5.599520 0.000000 38 H 5.790526 1.771302 0.000000 39 H 6.101160 1.771056 1.777186 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2879200 0.2198623 0.1465756 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2068.5007641558 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2068.4696040164 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46268473 A.U. after 9 cycles Convg = 0.6058D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13042394D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000437233 0.000532458 -0.000206895 2 16 -0.001194882 0.001301290 -0.000015753 3 7 -0.000328297 -0.002957753 -0.002095135 4 6 -0.000018290 0.000538948 0.000738634 5 6 0.000074853 0.001343168 0.003073272 6 13 0.002068769 -0.000530904 -0.002704403 7 8 0.002081614 -0.000795952 0.001660805 8 6 -0.000176204 0.000507558 0.000123385 9 6 -0.000276256 0.000353237 -0.000052833 10 6 -0.000188211 -0.000012572 -0.000063061 11 6 0.000167993 -0.000050268 -0.000116631 12 6 0.000792039 0.000179227 -0.000308076 13 6 -0.000212995 0.000884026 0.002412214 14 6 -0.000314306 -0.000198723 0.000060321 15 6 0.000319962 -0.000546915 -0.001028867 16 6 0.001020073 -0.000208477 -0.000227918 17 6 0.000976021 0.000970923 0.002144633 18 6 -0.000804876 -0.000058087 0.001648367 19 8 -0.001009146 -0.000881325 0.002189308 20 6 -0.000294697 0.000877373 -0.007009177 21 7 -0.002918172 -0.001242339 -0.000344868 22 6 -0.000114758 0.000031824 -0.000231837 23 1 0.000000659 -0.000010193 0.000118011 24 1 -0.000049435 0.000041383 0.000030239 25 1 -0.000049307 0.000029563 -0.000008942 26 1 -0.000038554 -0.000011754 -0.000005399 27 1 0.000009855 -0.000011164 -0.000006717 28 1 0.000119125 0.000004886 -0.000034882 29 1 -0.000044770 0.000066281 0.000199323 30 1 -0.000065699 -0.000063148 -0.000083700 31 1 0.000021026 -0.000119880 -0.000223201 32 1 0.000108298 -0.000074112 -0.000113489 33 1 0.000119863 0.000060012 0.000175972 34 1 -0.000172103 -0.000034595 0.000102667 35 1 0.000028465 0.000034946 0.000198126 36 1 -0.000091830 -0.000001599 0.000166952 37 1 -0.000106713 0.000067319 -0.000058211 38 1 0.000060042 -0.000031798 0.000005488 39 1 0.000063610 0.000017136 -0.000107721 ------------------------------------------------------------------- Cartesian Forces: Max 0.007009177 RMS 0.001079695 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000039743 Magnitude of corrector gradient = 0.0117389616 Magnitude of analytic gradient = 0.0116786915 Magnitude of difference = 0.0012351083 Angle between gradients (degrees)= 6.0395 Pt 17 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.888350 -1.386330 -0.630092 2 16 0 1.090920 0.008385 -1.487062 3 7 0 -0.454069 -0.099158 -1.145331 4 6 0 -0.896213 -0.561575 0.146384 5 6 0 -2.406595 -0.731584 0.173661 6 13 0 1.320575 2.558768 0.386824 7 8 0 1.800515 1.209724 -0.718002 8 6 0 1.700986 -2.647780 -1.186957 9 6 0 2.237435 -3.759427 -0.550307 10 6 0 2.942614 -3.607536 0.638990 11 6 0 3.118636 -2.343788 1.188855 12 6 0 2.595363 -1.223981 0.552321 13 6 0 -2.966114 -1.663911 1.039737 14 6 0 -4.345622 -1.779334 1.150406 15 6 0 -5.171595 -0.967328 0.383831 16 6 0 -4.613593 -0.065085 -0.515282 17 6 0 -3.233001 0.050369 -0.629444 18 6 0 2.920187 3.241807 1.239482 19 8 0 0.124495 3.604587 -0.249085 20 6 0 -0.413510 0.449882 1.153445 21 7 0 0.173209 1.322083 1.634624 22 6 0 -1.168041 3.399649 -0.734548 23 1 0 -0.427480 -1.509406 0.455023 24 1 0 1.142922 -2.759231 -2.110778 25 1 0 2.105248 -4.743669 -0.984131 26 1 0 3.361291 -4.476304 1.133630 27 1 0 3.671052 -2.224378 2.113603 28 1 0 2.750461 -0.231300 0.955412 29 1 0 -2.321402 -2.294545 1.644573 30 1 0 -4.772840 -2.500570 1.837449 31 1 0 -6.248529 -1.046569 0.478897 32 1 0 -5.255902 0.555968 -1.129112 33 1 0 -2.781478 0.742899 -1.328924 34 1 0 2.709281 3.969877 2.027421 35 1 0 3.538030 3.744977 0.488006 36 1 0 3.531650 2.444720 1.673826 37 1 0 -1.788767 2.824989 -0.029895 38 1 0 -1.165509 2.853968 -1.687659 39 1 0 -1.658861 4.365552 -0.893866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.820858 0.000000 3 N 2.721986 1.585981 0.000000 4 C 3.006149 2.634711 1.441475 0.000000 5 C 4.418288 3.941848 2.439685 1.520165 0.000000 6 Al 4.113427 3.173112 3.544210 3.835166 4.976309 7 O 2.599026 1.593171 2.641766 3.340210 4.718422 8 C 1.391568 2.741799 3.337885 3.588245 4.732369 9 C 2.399962 4.048261 4.582120 4.531158 5.590973 10 C 2.766912 4.585167 5.199036 4.925153 6.091114 11 C 2.395600 4.099376 4.821930 4.514647 5.844484 12 C 1.387201 2.818007 3.666918 3.576964 5.040379 13 C 5.141129 5.063676 3.678769 2.509525 1.390102 14 C 6.495154 6.301441 4.820538 3.793339 2.410734 15 C 7.144678 6.608430 5.034591 4.301152 2.782979 16 C 6.635821 5.787160 4.207108 3.808309 2.406180 17 C 5.319054 4.408351 2.830364 2.537117 1.392614 18 C 5.097023 4.608175 5.313659 5.497771 6.730410 19 O 5.307127 3.924185 3.854311 4.307568 5.038601 20 C 3.442563 3.070913 2.363781 1.506724 2.515597 21 N 3.925066 3.508976 3.184580 2.628057 3.606570 22 C 5.679615 4.143652 3.594461 4.067091 4.407487 23 H 2.560408 2.894982 2.133223 1.101523 2.145010 24 H 2.152429 2.837503 3.249378 3.752672 4.682851 25 H 3.382915 4.885061 5.305428 5.270365 6.147685 26 H 3.850742 5.668779 6.237791 5.867376 6.943557 27 H 3.377605 4.960555 5.670435 5.243546 6.552069 28 H 2.142697 2.962635 3.834005 3.749912 5.239909 29 H 4.870418 5.172482 4.011262 2.697947 2.147950 30 H 7.190392 7.192420 5.771961 4.652702 3.390666 31 H 8.219130 7.671078 6.091919 5.384522 3.866891 32 H 7.420369 6.380448 4.846344 4.677893 3.387264 33 H 5.179698 3.944614 2.481854 2.726244 2.138316 34 H 6.035334 5.537517 6.052287 6.088673 7.191130 35 H 5.504716 4.883785 5.777717 6.190768 7.448287 36 H 4.762921 4.678045 5.504990 5.565686 6.899431 37 H 5.622867 4.283596 3.402389 3.506643 3.615572 38 H 5.331475 3.637176 3.085647 3.886150 4.226226 39 H 6.762871 5.186335 4.631240 5.093165 5.261132 6 7 8 9 10 6 Al 0.000000 7 O 1.808563 0.000000 8 C 5.452490 3.887180 0.000000 9 C 6.452785 4.991140 1.388834 0.000000 10 C 6.381058 5.133402 2.407666 1.390962 0.000000 11 C 5.283118 4.242758 2.783276 2.409405 1.389386 12 C 3.995205 2.858045 2.419133 2.787900 2.410276 13 C 6.052521 5.836795 5.263838 5.830639 6.233085 14 C 7.176905 7.085225 6.540561 7.081654 7.531417 15 C 7.387938 7.386738 7.247322 7.972588 8.536756 16 C 6.550782 6.542706 6.855317 7.783699 8.424818 17 C 5.297161 5.166064 5.651111 6.666819 7.288856 18 C 1.937092 3.035584 6.485468 7.258565 6.875652 19 O 1.711352 2.960455 6.515906 7.667069 7.793920 20 C 2.835870 2.996928 4.420870 5.258190 5.290640 21 N 2.098295 2.862794 5.104433 5.903956 5.741257 22 C 2.856180 3.688952 6.708755 7.929917 8.239220 23 H 4.428361 3.705889 2.919309 3.629746 3.974107 24 H 5.877983 4.257330 1.085035 2.152538 3.394074 25 H 7.471332 5.967124 2.144135 1.083701 2.150931 26 H 7.363048 6.180249 3.388987 2.147698 1.083843 27 H 5.602231 4.828038 3.867057 3.392352 2.149007 28 H 3.186275 2.404010 3.395662 3.870150 3.396471 29 H 6.196820 5.903546 4.931729 5.267483 5.517700 30 H 8.051764 7.969040 7.146966 7.511994 7.886058 31 H 8.384406 8.444556 8.278511 8.968303 9.542605 32 H 7.039838 7.098551 7.659350 8.666473 9.363580 33 H 4.802916 4.646053 5.622219 6.787243 7.454140 34 H 2.571244 3.997705 7.425784 8.161462 7.707099 35 H 2.516831 3.301654 6.859124 7.686723 7.378127 36 H 2.560905 3.200451 6.121191 6.716636 6.168278 37 H 3.148418 3.995687 6.593055 7.735352 8.013161 38 H 3.251343 3.527190 6.223884 7.524001 8.002562 39 H 3.712368 4.685879 7.782114 9.017452 9.332382 11 12 13 14 15 11 C 0.000000 12 C 1.390308 0.000000 13 C 6.124431 5.600102 0.000000 14 C 7.485668 6.988805 1.388744 0.000000 15 C 8.442194 7.773024 2.404077 1.388965 0.000000 16 C 8.239170 7.379150 2.772817 2.405198 1.390616 17 C 7.027196 6.081970 2.407519 2.784530 2.412588 18 C 5.589348 4.530006 7.665149 8.832427 9.161107 19 O 6.812908 5.482929 6.242595 7.136324 7.025066 20 C 4.503543 3.495209 3.316148 4.520057 5.023959 21 N 4.723649 3.677044 4.373260 5.502098 5.947505 22 C 7.420387 6.098951 5.658692 6.361756 6.029072 23 H 3.716132 3.037847 2.609680 3.988515 4.775515 24 H 3.868283 3.399805 5.292415 6.459074 7.021903 25 H 3.392381 3.871576 6.268944 7.413315 8.311709 26 H 2.146988 3.391485 6.924913 8.165196 9.256633 27 H 1.083781 2.143712 6.746798 8.086586 9.097510 28 H 2.157001 1.082567 5.893956 7.265592 7.976679 29 H 5.459315 5.149146 1.085901 2.146417 3.387414 30 H 7.919636 7.587598 2.144901 1.083846 2.150079 31 H 9.483175 8.845977 3.386724 2.146842 1.084022 32 H 9.160483 8.224220 3.856799 3.387987 2.148613 33 H 7.118861 6.026451 3.381919 3.867206 3.401627 34 H 6.382251 5.400468 8.057618 9.142989 9.443812 35 H 6.143300 5.057993 8.477285 9.649288 9.903244 36 H 4.830693 3.948895 7.713874 8.953659 9.436770 37 H 7.230782 5.996143 4.762403 5.397260 5.098663 38 H 7.324267 5.982586 5.576028 6.295651 5.911184 39 H 8.495731 7.171663 6.465458 7.011231 6.512405 16 17 18 19 20 16 C 0.000000 17 C 1.390107 0.000000 18 C 8.412643 7.179128 0.000000 19 O 5.998902 4.904071 3.187999 0.000000 20 C 4.548685 3.359737 4.349228 3.494095 0.000000 21 N 5.427688 4.283167 3.374517 2.959823 1.156074 22 C 4.891246 3.936087 4.542612 1.395824 3.582592 23 H 4.533331 3.388202 5.864833 5.191663 2.080095 24 H 6.552976 5.407116 7.098969 6.708299 4.834877 25 H 8.200718 7.183697 8.329249 8.611449 6.155188 26 H 9.261562 8.190475 7.731430 8.814167 6.206192 27 H 8.955943 7.769474 5.586328 7.220609 4.975662 28 H 7.511315 6.196202 3.488836 4.802139 3.242520 29 H 3.858705 3.391281 7.634759 6.660939 3.378334 30 H 3.390028 3.868327 9.618478 8.100027 5.308181 31 H 2.150516 3.394865 10.150567 7.923297 6.061504 32 H 1.084000 2.144161 8.925940 6.246374 5.354445 33 H 2.161364 1.082932 6.734258 4.219003 3.443151 34 H 8.739035 7.598170 1.093351 3.463674 4.786024 35 H 9.053845 7.793951 1.095274 3.495030 5.187979 36 H 8.799789 7.536475 1.094481 4.080635 4.451344 37 H 4.070353 3.184931 4.894824 2.077592 2.988772 38 H 4.667400 3.640674 5.040980 2.072929 3.796973 39 H 5.338942 4.600938 5.175100 2.043323 4.590736 21 22 23 24 25 21 N 0.000000 22 C 3.424647 0.000000 23 H 3.125638 5.105128 0.000000 24 H 5.623655 6.720593 3.257539 0.000000 25 H 6.883603 8.780110 4.352738 2.476570 0.000000 26 H 6.635974 9.275536 4.859812 4.289019 2.476699 27 H 5.004170 7.947230 4.478843 4.952060 4.288884 28 H 3.084891 5.603072 3.461683 4.286739 4.953746 29 H 4.393539 6.278081 2.370320 5.130316 5.701186 30 H 6.254375 7.377149 4.666440 7.116997 7.765365 31 H 6.941537 6.859494 5.839470 8.017056 9.251734 32 H 6.140066 4.995278 5.485336 7.273181 9.071587 33 H 4.224718 3.164614 3.714384 5.317624 7.355365 34 H 3.687379 4.794503 6.506477 8.053512 9.239057 35 H 4.301995 4.874526 6.582924 7.402360 8.733679 36 H 3.541324 5.366493 5.726718 6.863698 7.795659 37 H 2.979715 1.100941 4.568942 6.641415 8.564958 38 H 3.895690 1.098269 4.916787 6.084068 8.301619 39 H 4.360326 1.095105 6.152311 7.751993 9.856701 26 27 28 29 30 26 H 0.000000 27 H 2.475373 0.000000 28 H 4.292427 2.482187 0.000000 29 H 6.108530 6.011191 5.518670 0.000000 30 H 8.400176 8.452920 7.907441 2.467629 0.000000 31 H 10.224500 10.122134 9.048401 4.282356 2.477386 32 H 10.232291 9.896264 8.310649 4.942676 4.286754 33 H 8.428396 7.892456 6.063794 4.275443 4.950911 34 H 8.518330 6.269069 4.335988 8.043465 9.893680 35 H 8.248486 6.188170 4.080381 8.493904 10.483244 36 H 6.944164 4.691835 2.878795 7.531249 9.666810 37 H 9.010315 7.739530 5.560245 5.412686 6.383827 38 H 9.065565 7.976936 5.642652 6.240756 7.355970 39 H 10.367790 8.993332 6.632722 7.158178 8.018763 31 32 33 34 35 31 H 0.000000 32 H 2.477726 0.000000 33 H 4.300099 2.489506 0.000000 34 H 10.382920 9.222940 7.199088 0.000000 35 H 10.896593 9.493055 7.228409 1.762725 0.000000 36 H 10.453175 9.415143 7.195018 1.768452 1.759794 37 H 5.927673 4.286929 2.647273 5.076983 5.430411 38 H 6.763523 4.724838 2.682659 5.482798 5.258393 39 H 7.227765 5.244708 3.817481 5.269834 5.413166 36 37 38 39 36 H 0.000000 37 H 5.599473 0.000000 38 H 5.790541 1.771291 0.000000 39 H 6.101151 1.771060 1.777186 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2879141 0.2198583 0.1465753 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2068.4728447019 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2068.4416847956 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46268299 A.U. after 8 cycles Convg = 0.7342D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13019287D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000438281 0.000525937 -0.000211154 2 16 -0.001259930 0.001265381 -0.000045166 3 7 -0.000244225 -0.002874649 -0.002087121 4 6 0.000078773 0.000739044 0.001104847 5 6 0.000129915 0.001363564 0.003044105 6 13 0.002068157 -0.000524717 -0.002710881 7 8 0.002051300 -0.000752183 0.001680945 8 6 -0.000172439 0.000489270 0.000116832 9 6 -0.000271003 0.000337024 -0.000046268 10 6 -0.000182671 -0.000008417 -0.000059326 11 6 0.000170599 -0.000045754 -0.000116728 12 6 0.000772715 0.000169250 -0.000307915 13 6 -0.000197537 0.000880772 0.002333153 14 6 -0.000303807 -0.000183569 0.000065417 15 6 0.000303633 -0.000548049 -0.000989845 16 6 0.000966913 -0.000208553 -0.000205701 17 6 0.000952500 0.000952674 0.002070876 18 6 -0.000767757 -0.000054171 0.001588837 19 8 -0.000991759 -0.000863438 0.002157482 20 6 -0.000234962 0.000756310 -0.007241190 21 7 -0.003063504 -0.001460389 -0.000415437 22 6 -0.000116124 0.000018476 -0.000204226 23 1 -0.000026647 0.000059353 0.000161057 24 1 -0.000050830 0.000047958 0.000032769 25 1 -0.000051567 0.000037319 -0.000009453 26 1 -0.000040062 -0.000013199 -0.000007279 27 1 0.000011032 -0.000013358 -0.000006246 28 1 0.000127664 0.000007552 -0.000033987 29 1 -0.000046911 0.000056313 0.000221372 30 1 -0.000077096 -0.000070813 -0.000080493 31 1 0.000023406 -0.000115983 -0.000230132 32 1 0.000127236 -0.000078752 -0.000115177 33 1 0.000134627 0.000057708 0.000193866 34 1 -0.000172008 -0.000017814 0.000130681 35 1 -0.000002636 0.000017188 0.000217754 36 1 -0.000092755 -0.000004013 0.000177554 37 1 -0.000119783 0.000066833 -0.000064326 38 1 0.000066529 -0.000032516 -0.000000170 39 1 0.000062734 0.000022410 -0.000109326 ------------------------------------------------------------------- Cartesian Forces: Max 0.007241190 RMS 0.001092871 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000010960 Magnitude of corrector gradient = 0.0113400738 Magnitude of analytic gradient = 0.0118212019 Magnitude of difference = 0.0008782220 Angle between gradients (degrees)= 3.6364 Pt 17 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.888290 -1.386394 -0.630078 2 16 0 1.090813 0.008395 -1.487030 3 7 0 -0.453859 -0.098691 -1.144984 4 6 0 -0.895891 -0.560716 0.147495 5 6 0 -2.406520 -0.731589 0.173399 6 13 0 1.320520 2.558799 0.386845 7 8 0 1.800433 1.209914 -0.718057 8 6 0 1.701036 -2.647872 -1.186972 9 6 0 2.237513 -3.759494 -0.550282 10 6 0 2.942675 -3.607542 0.639018 11 6 0 3.118593 -2.343789 1.188902 12 6 0 2.595188 -1.224036 0.552396 13 6 0 -2.966063 -1.664088 1.039254 14 6 0 -4.345551 -1.779334 1.150362 15 6 0 -5.171653 -0.967176 0.384123 16 6 0 -4.613748 -0.065114 -0.515246 17 6 0 -3.233135 0.050154 -0.629849 18 6 0 2.920350 3.241812 1.239133 19 8 0 0.124615 3.604684 -0.249308 20 6 0 -0.413420 0.449354 1.152756 21 7 0 0.172993 1.321355 1.634783 22 6 0 -1.168039 3.399627 -0.734452 23 1 0 -0.427512 -1.509203 0.454911 24 1 0 1.143159 -2.759361 -2.110899 25 1 0 2.105458 -4.743749 -0.984111 26 1 0 3.361458 -4.476265 1.133642 27 1 0 3.670983 -2.224342 2.113661 28 1 0 2.749937 -0.231348 0.955613 29 1 0 -2.321246 -2.294888 1.643822 30 1 0 -4.772582 -2.500325 1.837772 31 1 0 -6.248544 -1.045938 0.479884 32 1 0 -5.256176 0.556225 -1.128642 33 1 0 -2.781865 0.742589 -1.329579 34 1 0 2.710126 3.970083 2.027072 35 1 0 3.537720 3.744747 0.487116 36 1 0 3.532080 2.444716 1.673083 37 1 0 -1.788348 2.824595 -0.029756 38 1 0 -1.165734 2.854218 -1.687708 39 1 0 -1.659152 4.365457 -0.893241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.820927 0.000000 3 N 2.721942 1.585709 0.000000 4 C 3.006331 2.634872 1.441999 0.000000 5 C 4.418115 3.941566 2.439586 1.520484 0.000000 6 Al 4.113520 3.173127 3.543611 3.834206 4.976248 7 O 2.599284 1.593276 2.641316 3.339831 4.718324 8 C 1.391590 2.741927 3.338211 3.589018 4.732311 9 C 2.399985 4.048384 4.582426 4.531809 5.590972 10 C 2.766917 4.585245 5.199148 4.925376 6.091124 11 C 2.395608 4.099424 4.821815 4.514416 5.844425 12 C 1.387194 2.818029 3.666632 3.576530 5.040161 13 C 5.140868 5.063354 3.678659 2.509637 1.390089 14 C 6.495009 6.301259 4.820626 3.793538 2.410823 15 C 7.144728 6.608436 5.034879 4.301551 2.783139 16 C 6.635922 5.787208 4.207419 3.808846 2.406299 17 C 5.319085 4.408291 2.830529 2.537743 1.392703 18 C 5.096998 4.608053 5.313028 5.496779 6.730472 19 O 5.307202 3.924129 3.853810 4.306906 5.038709 20 C 3.441851 3.070119 2.362541 1.504517 2.515197 21 N 3.924760 3.508842 3.183799 2.626163 3.606121 22 C 5.679616 4.143578 3.593998 4.066474 4.407378 23 H 2.560317 2.894745 2.133050 1.101595 2.144855 24 H 2.152461 2.837680 3.250019 3.753945 4.682958 25 H 3.382947 4.885213 5.305897 5.271280 6.147780 26 H 3.850745 5.668856 6.237943 5.867626 6.943648 27 H 3.377610 4.960581 5.670227 5.243071 6.552020 28 H 2.142658 2.962545 3.833330 3.748813 5.239384 29 H 4.869926 5.171991 4.010966 2.697774 2.147863 30 H 7.190156 7.192175 5.772005 4.652726 3.390695 31 H 8.219245 7.671149 6.092277 5.384869 3.867026 32 H 7.420629 6.380660 4.846796 4.678479 3.387376 33 H 5.179982 3.944802 2.482224 2.727132 2.138463 34 H 6.035537 5.537694 6.052079 6.088046 7.191793 35 H 5.504303 4.883127 5.776545 6.189447 7.447818 36 H 4.762772 4.677794 5.504374 5.564797 6.899633 37 H 5.622320 4.283012 3.401499 3.505457 3.615226 38 H 5.331832 3.637441 3.085610 3.886201 4.226261 39 H 6.762942 5.186413 4.630845 5.092433 5.260814 6 7 8 9 10 6 Al 0.000000 7 O 1.808484 0.000000 8 C 5.452625 3.887451 0.000000 9 C 6.452900 4.991414 1.388844 0.000000 10 C 6.381123 5.133639 2.407670 1.390963 0.000000 11 C 5.283155 4.242976 2.783292 2.409416 1.389385 12 C 3.995251 2.858286 2.419135 2.787898 2.410259 13 C 6.052537 5.836738 5.263623 5.830485 6.233008 14 C 7.176818 7.085176 6.540543 7.081663 7.531404 15 C 7.387883 7.386779 7.247546 7.972822 8.536909 16 C 6.550895 6.542824 6.855534 7.783922 8.425001 17 C 5.297428 5.166201 5.651175 6.666914 7.288991 18 C 1.937100 3.035361 6.485452 7.258551 6.875630 19 O 1.711361 2.960239 6.516039 7.667206 7.794022 20 C 2.836005 2.996587 4.420188 5.257584 5.290151 21 N 2.098912 2.863011 5.104114 5.903540 5.740793 22 C 2.856085 3.688758 6.708845 7.929989 8.239224 23 H 4.428193 3.705832 2.919428 3.629956 3.974303 24 H 5.878181 4.257601 1.085033 2.152534 3.394070 25 H 7.471469 5.967406 2.144157 1.083699 2.150918 26 H 7.363102 6.180472 3.388993 2.147700 1.083842 27 H 5.602232 4.828219 3.867072 3.392362 2.149010 28 H 3.186165 2.404156 3.395652 3.870157 3.396478 29 H 6.196832 5.903418 4.931201 5.267015 5.517386 30 H 8.051448 7.968856 7.146927 7.511973 7.885945 31 H 8.384123 8.444522 8.278914 8.968711 9.542831 32 H 7.039882 7.098706 7.659793 8.666908 9.363906 33 H 4.803571 4.646483 5.622451 6.787503 7.454486 34 H 2.571589 3.997724 7.426013 8.161647 7.707215 35 H 2.516447 3.300907 6.858685 7.686376 7.377893 36 H 2.560941 3.200138 6.121037 6.716508 6.168186 37 H 3.147898 3.995034 6.592636 7.734904 8.012629 38 H 3.251538 3.527336 6.224315 7.524428 8.002938 39 H 3.712287 4.685815 7.782282 9.017563 9.332381 11 12 13 14 15 11 C 0.000000 12 C 1.390302 0.000000 13 C 6.124331 5.599838 0.000000 14 C 7.485555 6.988546 1.388745 0.000000 15 C 8.442210 7.772908 2.404060 1.388945 0.000000 16 C 8.239270 7.379141 2.772734 2.405147 1.390625 17 C 7.027323 6.081991 2.407458 2.784537 2.412664 18 C 5.589344 4.530027 7.665355 8.832503 9.161175 19 O 6.812979 5.482974 6.242807 7.136463 7.025211 20 C 4.503118 3.494623 3.315948 4.519814 5.023757 21 N 4.723203 3.676630 4.372780 5.501471 5.946996 22 C 7.420332 6.098862 5.658634 6.361663 6.029022 23 H 3.716200 3.037687 2.609538 3.988439 4.775528 24 H 3.868297 3.399816 5.292333 6.459273 7.022386 25 H 3.392379 3.871571 6.268863 7.413450 8.312094 26 H 2.146973 3.391461 6.924939 8.165274 9.256860 27 H 1.083781 2.143711 6.746749 8.086457 9.097470 28 H 2.157021 1.082572 5.893420 7.264994 7.976191 29 H 5.459047 5.148714 1.085910 2.146417 3.387400 30 H 7.919354 7.587169 2.144862 1.083843 2.150093 31 H 9.483162 8.845822 3.386692 2.146810 1.084005 32 H 9.160668 8.224301 3.856705 3.387910 2.148570 33 H 7.119260 6.026785 3.381921 3.867210 3.401640 34 H 6.382347 5.400626 8.058461 9.143686 9.444482 35 H 6.143162 5.057810 8.477001 9.648903 9.902828 36 H 4.830651 3.948855 7.714265 8.953933 9.437022 37 H 7.230172 5.995474 4.762150 5.397049 5.098586 38 H 7.324590 5.982872 5.576073 6.295688 5.911254 39 H 8.495655 7.171590 6.465135 7.010814 6.512012 16 17 18 19 20 16 C 0.000000 17 C 1.390148 0.000000 18 C 8.412862 7.179495 0.000000 19 O 5.999185 4.904486 3.187988 0.000000 20 C 4.548590 3.359738 4.349632 3.494477 0.000000 21 N 5.427505 4.283249 3.375302 2.960697 1.156121 22 C 4.891360 3.936310 4.542561 1.395839 3.582613 23 H 4.533339 3.388188 5.864753 5.191590 2.079215 24 H 6.553400 5.407295 7.098958 6.708503 4.834277 25 H 8.201048 7.183842 8.329228 8.611620 6.154613 26 H 9.261803 8.190668 7.731392 8.814275 6.205787 27 H 8.956014 7.769622 5.586331 7.220657 4.975372 28 H 7.510986 6.195973 3.488878 4.802009 3.241766 29 H 3.858631 3.391215 7.634995 6.661166 3.378138 30 H 3.390011 3.868332 9.618300 8.099973 5.307744 31 H 2.150548 3.394939 10.150363 7.923204 6.061133 32 H 1.083988 2.144200 8.926047 6.246538 5.354296 33 H 2.161323 1.082928 6.734957 4.219739 3.443473 34 H 8.739870 7.599173 1.093352 3.464143 4.787118 35 H 9.053519 7.793723 1.095271 3.494457 5.187890 36 H 8.800145 7.536946 1.094481 4.080678 4.451873 37 H 4.070505 3.185129 4.894485 2.077539 2.988400 38 H 4.667544 3.640878 5.041102 2.072967 3.797049 39 H 5.338772 4.600939 5.175078 2.043342 4.590623 21 22 23 24 25 21 N 0.000000 22 C 3.425034 0.000000 23 H 3.124863 5.104859 0.000000 24 H 5.623486 6.720817 3.257803 0.000000 25 H 6.883205 8.780244 4.353046 2.476583 0.000000 26 H 6.635500 9.275549 4.860086 4.289016 2.476684 27 H 5.003721 7.947132 4.478899 4.952075 4.288877 28 H 3.084283 5.602753 3.461185 4.286733 4.953750 29 H 4.393009 6.278024 2.370029 5.129889 5.700760 30 H 6.253412 7.376890 4.666289 7.117239 7.765527 31 H 6.940750 6.859242 5.839490 8.017808 9.252374 32 H 6.139855 4.995317 5.485401 7.273886 9.072170 33 H 4.225351 3.165196 3.714558 5.317887 7.355622 34 H 3.688725 4.794955 6.506846 8.053794 9.239248 35 H 4.302482 4.873962 6.582408 7.401826 8.733295 36 H 3.542156 5.366488 5.726761 6.863518 7.795509 37 H 2.979477 1.100927 4.568215 6.641194 8.564599 38 H 3.896255 1.098260 4.916831 6.084598 8.302098 39 H 4.360529 1.095095 6.151917 7.752333 9.856885 26 27 28 29 30 26 H 0.000000 27 H 2.475359 0.000000 28 H 4.292432 2.482222 0.000000 29 H 6.108340 6.011034 5.518037 0.000000 30 H 8.400163 8.452577 7.906627 2.467563 0.000000 31 H 10.224807 10.121999 9.047791 4.282323 2.477411 32 H 10.232668 9.896375 8.310369 4.942591 4.286720 33 H 8.428779 7.892896 6.063949 4.275458 4.950914 34 H 8.518407 6.269102 4.336085 8.044343 9.894086 35 H 8.248279 6.188169 4.080371 8.493683 10.482667 36 H 6.944069 4.691855 2.878859 7.531675 9.666849 37 H 9.009804 7.738882 5.559296 5.412389 6.383423 38 H 9.065951 7.977217 5.642724 6.240800 7.355915 39 H 10.367779 8.993178 6.632416 7.157881 8.018157 31 32 33 34 35 31 H 0.000000 32 H 2.477716 0.000000 33 H 4.300098 2.489442 0.000000 34 H 10.383257 9.223607 7.200401 0.000000 35 H 10.895948 9.492626 7.228450 1.762711 0.000000 36 H 10.453181 9.415387 7.195770 1.768519 1.759724 37 H 5.927403 4.287060 2.647898 5.077297 5.429626 38 H 6.763478 4.724939 2.683116 5.483341 5.257887 39 H 7.227115 5.244449 3.817860 5.270212 5.412776 36 37 38 39 36 H 0.000000 37 H 5.599190 0.000000 38 H 5.790687 1.771251 0.000000 39 H 6.101160 1.771031 1.777212 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2879215 0.2198616 0.1465754 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2068.5037959906 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2068.4726357809 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46267760 A.U. after 9 cycles Convg = 0.4369D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13026465D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000439063 0.000533400 -0.000216135 2 16 -0.001163142 0.001340667 -0.000022550 3 7 -0.000360600 -0.002899043 -0.002051771 4 6 -0.000258103 0.000105287 0.000363725 5 6 0.000139561 0.001438776 0.003128838 6 13 0.002073091 -0.000541124 -0.002727923 7 8 0.002102770 -0.000804205 0.001661856 8 6 -0.000163689 0.000501612 0.000117322 9 6 -0.000266161 0.000348254 -0.000047154 10 6 -0.000177755 -0.000009139 -0.000058816 11 6 0.000165405 -0.000048266 -0.000112142 12 6 0.000766326 0.000176823 -0.000300595 13 6 -0.000166929 0.000882129 0.002372264 14 6 -0.000301748 -0.000196709 0.000059455 15 6 0.000323685 -0.000529268 -0.000973565 16 6 0.000999254 -0.000225440 -0.000200425 17 6 0.000988216 0.000957483 0.002115232 18 6 -0.000769920 -0.000057009 0.001595689 19 8 -0.001002775 -0.000873278 0.002176993 20 6 0.000009017 0.001330966 -0.006727298 21 7 -0.003111770 -0.001527745 -0.000476462 22 6 -0.000116597 0.000013543 -0.000186621 23 1 -0.000025794 0.000111706 0.000222299 24 1 -0.000056497 0.000050150 0.000034083 25 1 -0.000054913 0.000036959 -0.000011457 26 1 -0.000041452 -0.000015552 -0.000006956 27 1 0.000009941 -0.000014177 -0.000005295 28 1 0.000136962 0.000008500 -0.000036074 29 1 -0.000057965 0.000068111 0.000238493 30 1 -0.000082104 -0.000084678 -0.000093829 31 1 0.000011977 -0.000121128 -0.000241312 32 1 0.000130774 -0.000085173 -0.000139907 33 1 0.000149626 0.000069323 0.000210143 34 1 -0.000177236 -0.000027526 0.000127148 35 1 0.000003569 0.000024763 0.000213598 36 1 -0.000098259 -0.000002566 0.000182978 37 1 -0.000134400 0.000064983 -0.000064885 38 1 0.000074123 -0.000029701 -0.000003887 39 1 0.000064448 0.000028290 -0.000115056 ------------------------------------------------------------------- Cartesian Forces: Max 0.006727298 RMS 0.001072308 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000022841 Magnitude of corrector gradient = 0.0118168046 Magnitude of analytic gradient = 0.0115987793 Magnitude of difference = 0.0012171921 Angle between gradients (degrees)= 5.8632 Pt 17 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.888300 -1.386375 -0.630075 2 16 0 1.090848 0.008411 -1.487017 3 7 0 -0.453946 -0.098790 -1.144992 4 6 0 -0.896096 -0.561123 0.146999 5 6 0 -2.406546 -0.731568 0.173509 6 13 0 1.320519 2.558788 0.386850 7 8 0 1.800468 1.209871 -0.718064 8 6 0 1.701023 -2.647844 -1.186961 9 6 0 2.237500 -3.759474 -0.550290 10 6 0 2.942663 -3.607548 0.639014 11 6 0 3.118594 -2.343798 1.188900 12 6 0 2.595230 -1.224025 0.552386 13 6 0 -2.966078 -1.664064 1.039379 14 6 0 -4.345576 -1.779354 1.150344 15 6 0 -5.171634 -0.967191 0.384050 16 6 0 -4.613678 -0.065126 -0.515282 17 6 0 -3.233073 0.050194 -0.629736 18 6 0 2.920298 3.241808 1.239227 19 8 0 0.124590 3.604666 -0.249265 20 6 0 -0.413437 0.449614 1.153086 21 7 0 0.173128 1.321566 1.634750 22 6 0 -1.168033 3.399647 -0.734494 23 1 0 -0.427503 -1.509077 0.455385 24 1 0 1.143008 -2.759293 -2.110811 25 1 0 2.105353 -4.743710 -0.984129 26 1 0 3.361382 -4.476302 1.133641 27 1 0 3.671002 -2.224370 2.113651 28 1 0 2.750270 -0.231332 0.955489 29 1 0 -2.321382 -2.294703 1.644251 30 1 0 -4.772723 -2.500569 1.837464 31 1 0 -6.248556 -1.046230 0.479367 32 1 0 -5.255979 0.555988 -1.129050 33 1 0 -2.781581 0.742772 -1.329183 34 1 0 2.709714 3.969958 2.027205 35 1 0 3.537872 3.744870 0.487493 36 1 0 3.531854 2.444721 1.673443 37 1 0 -1.788621 2.824844 -0.029837 38 1 0 -1.165586 2.854083 -1.687674 39 1 0 -1.658965 4.365527 -0.893621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.820908 0.000000 3 N 2.721972 1.585831 0.000000 4 C 3.006285 2.634829 1.441697 0.000000 5 C 4.418170 3.941660 2.439570 1.520268 0.000000 6 Al 4.113493 3.173098 3.543725 3.834679 4.976241 7 O 2.599221 1.593222 2.641447 3.340092 4.718374 8 C 1.391581 2.741903 3.338162 3.588715 4.732347 9 C 2.399980 4.048361 4.582375 4.531566 5.590999 10 C 2.766926 4.585236 5.199136 4.925328 6.091141 11 C 2.395611 4.099411 4.821842 4.514557 5.844440 12 C 1.387199 2.818018 3.666704 3.576749 5.040221 13 C 5.140931 5.063447 3.678637 2.509511 1.390092 14 C 6.495039 6.301307 4.820544 3.793375 2.410787 15 C 7.144707 6.608432 5.034747 4.301315 2.783084 16 C 6.635857 5.787166 4.207260 3.808549 2.406244 17 C 5.319041 4.408284 2.830412 2.537417 1.392660 18 C 5.096998 4.608053 5.313155 5.497283 6.730434 19 O 5.307182 3.924123 3.853909 4.307276 5.038682 20 C 3.442167 3.070453 2.362954 1.505577 2.515402 21 N 3.924817 3.508848 3.183959 2.627006 3.606287 22 C 5.679620 4.143588 3.594091 4.066778 4.407417 23 H 2.560512 2.895010 2.133264 1.101498 2.144897 24 H 2.152427 2.837608 3.249822 3.753345 4.682853 25 H 3.382923 4.885158 5.305768 5.270880 6.147735 26 H 3.850755 5.668847 6.237909 5.867556 6.943622 27 H 3.377616 4.960576 5.670277 5.243329 6.552038 28 H 2.142692 2.962600 3.833613 3.749454 5.239703 29 H 4.870219 5.172280 4.011138 2.697870 2.147958 30 H 7.190230 7.192261 5.771952 4.652672 3.390708 31 H 8.219184 7.671100 6.092101 5.384665 3.866988 32 H 7.420409 6.380454 4.846495 4.678121 3.387289 33 H 5.179750 3.944604 2.481942 2.726592 2.138320 34 H 6.035409 5.537539 6.051965 6.088328 7.191429 35 H 5.504519 4.883416 5.776966 6.190121 7.448033 36 H 4.762852 4.677887 5.504509 5.565238 6.899508 37 H 5.622668 4.283341 3.401847 3.506087 3.615418 38 H 5.331624 3.637253 3.085513 3.886165 4.226213 39 H 6.762908 5.186333 4.630916 5.092813 5.260991 6 7 8 9 10 6 Al 0.000000 7 O 1.808525 0.000000 8 C 5.452585 3.887379 0.000000 9 C 6.452870 4.991346 1.388841 0.000000 10 C 6.381117 5.133595 2.407673 1.390964 0.000000 11 C 5.283154 4.242939 2.783284 2.409409 1.389385 12 C 3.995243 2.858240 2.419131 2.787897 2.410269 13 C 6.052536 5.836786 5.263672 5.830524 6.233028 14 C 7.176840 7.085214 6.540537 7.081661 7.531413 15 C 7.387868 7.386776 7.247488 7.972773 8.536879 16 C 6.550836 6.542782 6.855438 7.783834 8.424930 17 C 5.297329 5.166158 5.651125 6.666863 7.288932 18 C 1.937100 3.035420 6.485447 7.258550 6.875641 19 O 1.711359 2.960301 6.516003 7.667175 7.794011 20 C 2.835901 2.996760 4.420521 5.257888 5.290392 21 N 2.098685 2.862943 5.104187 5.903643 5.740904 22 C 2.856107 3.688819 6.708826 7.929981 8.239244 23 H 4.428071 3.705876 2.919711 3.630139 3.974333 24 H 5.878078 4.257494 1.085034 2.152557 3.394088 25 H 7.471415 5.967317 2.144127 1.083697 2.150940 26 H 7.363105 6.180439 3.388989 2.147691 1.083843 27 H 5.602251 4.828200 3.867065 3.392353 2.149003 28 H 3.186269 2.404157 3.395665 3.870154 3.396470 29 H 6.196844 5.903576 4.931552 5.267349 5.517629 30 H 8.051644 7.968998 7.146903 7.511953 7.885992 31 H 8.384248 8.444561 8.278745 8.968558 9.542764 32 H 7.039850 7.098585 7.659488 8.666626 9.363697 33 H 4.803114 4.646162 5.622298 6.787346 7.454264 34 H 2.571386 3.997663 7.425875 8.161531 7.707136 35 H 2.516659 3.301237 6.858907 7.686556 7.378027 36 H 2.560925 3.200290 6.121117 6.716575 6.168238 37 H 3.148200 3.995416 6.592940 7.735229 8.012994 38 H 3.251394 3.527187 6.224095 7.524213 8.002741 39 H 3.712308 4.685794 7.782219 9.017537 9.332411 11 12 13 14 15 11 C 0.000000 12 C 1.390307 0.000000 13 C 6.124347 5.599905 0.000000 14 C 7.485580 6.988614 1.388747 0.000000 15 C 8.442198 7.772932 2.404073 1.388951 0.000000 16 C 8.239212 7.379113 2.772754 2.405154 1.390625 17 C 7.027255 6.081954 2.407471 2.784527 2.412645 18 C 5.589352 4.530021 7.665308 8.832490 9.161134 19 O 6.812973 5.482970 6.242783 7.136452 7.025166 20 C 4.503296 3.494851 3.316103 4.519958 5.023863 21 N 4.723288 3.676700 4.372992 5.501730 5.947196 22 C 7.420362 6.098897 5.658689 6.361716 6.029033 23 H 3.716129 3.037693 2.609489 3.988397 4.775511 24 H 3.868290 3.399796 5.292240 6.459099 7.022155 25 H 3.392388 3.871569 6.268829 7.413357 8.311952 26 H 2.146992 3.391483 6.924905 8.165231 9.256787 27 H 1.083781 2.143718 6.746765 8.086503 9.097485 28 H 2.157001 1.082575 5.893759 7.265354 7.976503 29 H 5.459221 5.148940 1.085913 2.146367 3.387378 30 H 7.919476 7.587339 2.144912 1.083855 2.150067 31 H 9.483176 8.845874 3.386738 2.146862 1.084017 32 H 9.160520 8.224181 3.856730 3.387963 2.148642 33 H 7.118969 6.026498 3.381861 3.867201 3.401690 34 H 6.382277 5.400524 8.058078 9.143335 9.444101 35 H 6.143260 5.057935 8.477176 9.649102 9.903016 36 H 4.830681 3.948890 7.714096 8.953789 9.436863 37 H 7.230555 5.995870 4.762344 5.397173 5.098589 38 H 7.324400 5.982688 5.576042 6.295666 5.911227 39 H 8.495705 7.171625 6.465370 7.011079 6.512233 16 17 18 19 20 16 C 0.000000 17 C 1.390132 0.000000 18 C 8.412782 7.179373 0.000000 19 O 5.999109 4.904378 3.187986 0.000000 20 C 4.548674 3.359813 4.349432 3.494340 0.000000 21 N 5.427620 4.283280 3.375013 2.960475 1.156009 22 C 4.891336 3.936267 4.542570 1.395835 3.582606 23 H 4.533348 3.388220 5.864563 5.191503 2.079293 24 H 6.553142 5.407114 7.098924 6.708390 4.834524 25 H 8.200875 7.183725 8.329223 8.611552 6.154885 26 H 9.261696 8.190574 7.731425 8.814267 6.205988 27 H 8.955979 7.769561 5.586348 7.220670 4.975492 28 H 7.511226 6.196176 3.488857 4.802136 3.242187 29 H 3.858655 3.391274 7.634933 6.661136 3.378279 30 H 3.389999 3.868332 9.618490 8.100124 5.308044 31 H 2.150516 3.394907 10.150494 7.923302 6.061358 32 H 1.083994 2.144129 8.926022 6.246517 5.354407 33 H 2.161414 1.082928 6.734488 4.219300 3.443212 34 H 8.739463 7.598724 1.093370 3.463902 4.786541 35 H 9.053695 7.793878 1.095250 3.494706 5.187925 36 H 8.799974 7.536752 1.094483 4.080653 4.451578 37 H 4.070446 3.185122 4.894721 2.077654 2.988671 38 H 4.667507 3.640814 5.040984 2.072908 3.796988 39 H 5.338929 4.601039 5.175078 2.043324 4.590722 21 22 23 24 25 21 N 0.000000 22 C 3.424975 0.000000 23 H 3.124772 5.104877 0.000000 24 H 5.623459 6.720691 3.258052 0.000000 25 H 6.883284 8.780185 4.353207 2.476577 0.000000 26 H 6.635612 9.275565 4.860052 4.289029 2.476704 27 H 5.003812 7.947186 4.478754 4.952068 4.288890 28 H 3.084566 5.602960 3.461356 4.286732 4.953746 29 H 4.393184 6.278078 2.370102 5.130139 5.701052 30 H 6.253899 7.377080 4.666276 7.116999 7.765371 31 H 6.941137 6.859372 5.839474 8.017407 9.252079 32 H 6.140024 4.995334 5.485354 7.273374 9.071770 33 H 4.224950 3.164834 3.714456 5.317687 7.355452 34 H 3.688126 4.794701 6.506349 8.053605 9.239124 35 H 4.302337 4.874216 6.582492 7.402073 8.733486 36 H 3.541753 5.366469 5.726491 6.863594 7.795585 37 H 2.979790 1.100940 4.568474 6.641346 8.564853 38 H 3.896057 1.098270 4.916771 6.084294 8.301836 39 H 4.360611 1.095107 6.152016 7.752139 9.856799 26 27 28 29 30 26 H 0.000000 27 H 2.475376 0.000000 28 H 4.292431 2.482194 0.000000 29 H 6.108511 6.011152 5.518473 0.000000 30 H 8.400151 8.452755 7.907132 2.467546 0.000000 31 H 10.224694 10.122082 9.048183 4.282328 2.477421 32 H 10.232430 9.896287 8.310547 4.942620 4.286757 33 H 8.428536 7.892583 6.063826 4.275435 4.950915 34 H 8.518359 6.269071 4.336019 8.043914 9.893967 35 H 8.248414 6.188209 4.080383 8.493844 10.483030 36 H 6.944135 4.691860 2.878818 7.531491 9.666892 37 H 9.010158 7.739288 5.559911 5.412593 6.383706 38 H 9.065749 7.977050 5.642696 6.240800 7.355973 39 H 10.367817 8.993274 6.632622 7.158090 8.018579 31 32 33 34 35 31 H 0.000000 32 H 2.477764 0.000000 33 H 4.300150 2.489495 0.000000 34 H 10.383089 9.223307 7.199610 0.000000 35 H 10.896278 9.492839 7.228305 1.762732 0.000000 36 H 10.453180 9.415269 7.195266 1.768449 1.759801 37 H 5.927522 4.287021 2.647507 5.077176 5.430065 38 H 6.763512 4.724893 2.682833 5.483014 5.258076 39 H 7.227486 5.244666 3.817635 5.270014 5.412930 36 37 38 39 36 H 0.000000 37 H 5.599384 0.000000 38 H 5.790563 1.771285 0.000000 39 H 6.101140 1.771057 1.777190 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2879179 0.2198611 0.1465752 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2068.4933429269 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2068.4621828123 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46267775 A.U. after 8 cycles Convg = 0.4951D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13032949D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000438440 0.000532986 -0.000210458 2 16 -0.001210852 0.001305471 -0.000023961 3 7 -0.000306181 -0.002916572 -0.002108347 4 6 -0.000066654 0.000478630 0.000760975 5 6 0.000110560 0.001373356 0.003086078 6 13 0.002076822 -0.000537548 -0.002721066 7 8 0.002083860 -0.000786880 0.001672317 8 6 -0.000174118 0.000502291 0.000120519 9 6 -0.000273058 0.000347966 -0.000050073 10 6 -0.000185452 -0.000010747 -0.000060800 11 6 0.000168134 -0.000049145 -0.000115173 12 6 0.000782990 0.000177860 -0.000307188 13 6 -0.000192779 0.000889606 0.002387502 14 6 -0.000312816 -0.000196728 0.000061396 15 6 0.000314374 -0.000548424 -0.001013695 16 6 0.000996095 -0.000212225 -0.000219130 17 6 0.000982089 0.000969004 0.002122892 18 6 -0.000786431 -0.000055597 0.001622231 19 8 -0.001007078 -0.000875777 0.002183199 20 6 -0.000237248 0.000917766 -0.007038771 21 7 -0.002973388 -0.001324808 -0.000370855 22 6 -0.000116222 0.000025055 -0.000216304 23 1 -0.000014002 0.000029115 0.000158665 24 1 -0.000050676 0.000045236 0.000032051 25 1 -0.000050393 0.000034219 -0.000009394 26 1 -0.000039089 -0.000012958 -0.000006407 27 1 0.000010166 -0.000012665 -0.000005957 28 1 0.000124843 0.000005254 -0.000034290 29 1 -0.000047485 0.000060347 0.000213531 30 1 -0.000072715 -0.000069474 -0.000084717 31 1 0.000020914 -0.000116596 -0.000226664 32 1 0.000120751 -0.000079658 -0.000116718 33 1 0.000129831 0.000059174 0.000187642 34 1 -0.000171770 -0.000025016 0.000118759 35 1 0.000009243 0.000024054 0.000208332 36 1 -0.000092603 -0.000003012 0.000172771 37 1 -0.000115855 0.000067507 -0.000061219 38 1 0.000064598 -0.000031806 0.000001675 39 1 0.000063154 0.000020740 -0.000109351 ------------------------------------------------------------------- Cartesian Forces: Max 0.007038771 RMS 0.001082619 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000005330 Magnitude of corrector gradient = 0.0115965215 Magnitude of analytic gradient = 0.0117103170 Magnitude of difference = 0.0005373394 Angle between gradients (degrees)= 2.5822 Pt 17 Step number 5 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.888310 -1.386370 -0.630076 2 16 0 1.090871 0.008395 -1.487026 3 7 0 -0.453971 -0.098864 -1.145063 4 6 0 -0.896108 -0.561228 0.146867 5 6 0 -2.406566 -0.731598 0.173507 6 13 0 1.320521 2.558785 0.386861 7 8 0 1.800457 1.209841 -0.718061 8 6 0 1.701011 -2.647835 -1.186960 9 6 0 2.237484 -3.759467 -0.550293 10 6 0 2.942651 -3.607545 0.639008 11 6 0 3.118605 -2.343795 1.188888 12 6 0 2.595262 -1.224015 0.552369 13 6 0 -2.966091 -1.664035 1.039446 14 6 0 -4.345588 -1.779348 1.150358 15 6 0 -5.171630 -0.967226 0.383996 16 6 0 -4.613670 -0.065113 -0.515283 17 6 0 -3.233067 0.050231 -0.629686 18 6 0 2.920277 3.241810 1.239277 19 8 0 0.124573 3.604656 -0.249238 20 6 0 -0.413465 0.449666 1.153251 21 7 0 0.173198 1.321739 1.634732 22 6 0 -1.168033 3.399650 -0.734512 23 1 0 -0.427514 -1.509265 0.455128 24 1 0 1.143015 -2.759294 -2.110819 25 1 0 2.105352 -4.743708 -0.984127 26 1 0 3.361377 -4.476295 1.133636 27 1 0 3.671014 -2.224369 2.113639 28 1 0 2.750253 -0.231328 0.955495 29 1 0 -2.321357 -2.294728 1.644215 30 1 0 -4.772732 -2.500514 1.837523 31 1 0 -6.248546 -1.046243 0.479358 32 1 0 -5.256003 0.556037 -1.128977 33 1 0 -2.781615 0.742746 -1.329220 34 1 0 2.709706 3.969978 2.027231 35 1 0 3.537870 3.744858 0.487536 36 1 0 3.531853 2.444721 1.673464 37 1 0 -1.788601 2.824870 -0.029823 38 1 0 -1.165602 2.854050 -1.687668 39 1 0 -1.658966 4.365524 -0.893652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.820890 0.000000 3 N 2.721978 1.585869 0.000000 4 C 3.006241 2.634798 1.441648 0.000000 5 C 4.418194 3.941704 2.439591 1.520270 0.000000 6 Al 4.113489 3.173118 3.543828 3.834778 4.976276 7 O 2.599186 1.593201 2.641493 3.340097 4.718381 8 C 1.391580 2.741873 3.338106 3.588600 4.732338 9 C 2.399975 4.048330 4.582324 4.531464 5.590982 10 C 2.766917 4.585208 5.199115 4.925274 6.091131 11 C 2.395605 4.099393 4.821861 4.514563 5.844458 12 C 1.387198 2.818007 3.666751 3.576784 5.040267 13 C 5.140973 5.063499 3.678666 2.509524 1.390092 14 C 6.495065 6.301342 4.820546 3.793379 2.410773 15 C 7.144703 6.608440 5.034717 4.301297 2.783057 16 C 6.635861 5.787182 4.207239 3.808522 2.406230 17 C 5.319054 4.408313 2.830410 2.537380 1.392653 18 C 5.097008 4.608083 5.313261 5.497386 6.730460 19 O 5.307179 3.924148 3.853995 4.307351 5.038698 20 C 3.442303 3.070637 2.363213 1.505875 2.515498 21 N 3.924897 3.508899 3.184135 2.627303 3.606460 22 C 5.679624 4.143614 3.594168 4.066857 4.407456 23 H 2.560432 2.894952 2.133200 1.101535 2.144930 24 H 2.152437 2.837594 3.249760 3.753221 4.682865 25 H 3.382925 4.885137 5.305715 5.270773 6.147727 26 H 3.850746 5.668819 6.237888 5.867507 6.943613 27 H 3.377610 4.960560 5.670310 5.243361 6.552057 28 H 2.142686 2.962587 3.833660 3.749488 5.239710 29 H 4.870197 5.172268 4.011113 2.697854 2.147934 30 H 7.190261 7.192294 5.771953 4.652673 3.390686 31 H 8.219182 7.671113 6.092074 5.384643 3.866957 32 H 7.420448 6.380511 4.846510 4.678113 3.387294 33 H 5.179782 3.944658 2.481965 2.726595 2.138350 34 H 6.035432 5.537578 6.052089 6.088472 7.191478 35 H 5.504508 4.883426 5.777056 6.190201 7.448060 36 H 4.762855 4.677902 5.504609 5.565345 6.899543 37 H 5.622679 4.283378 3.401944 3.506197 3.615479 38 H 5.331608 3.637263 3.085537 3.886163 4.226208 39 H 6.762908 5.186354 4.630980 5.092888 5.261025 6 7 8 9 10 6 Al 0.000000 7 O 1.808547 0.000000 8 C 5.452575 3.887340 0.000000 9 C 6.452859 4.991308 1.388839 0.000000 10 C 6.381106 5.133561 2.407670 1.390963 0.000000 11 C 5.283148 4.242912 2.783284 2.409409 1.389386 12 C 3.995239 2.858210 2.419135 2.787900 2.410270 13 C 6.052530 5.836777 5.263704 5.830548 6.233041 14 C 7.176846 7.085204 6.540542 7.081662 7.531415 15 C 7.387881 7.386755 7.247451 7.972733 8.536853 16 C 6.550827 6.542756 6.855421 7.783816 8.424915 17 C 5.297299 5.166127 5.651128 6.666861 7.288924 18 C 1.937100 3.035468 6.485457 7.258557 6.875645 19 O 1.711362 2.960325 6.515989 7.667160 7.793997 20 C 2.835921 2.996852 4.420645 5.257984 5.290456 21 N 2.098528 2.862888 5.104280 5.903750 5.741008 22 C 2.856122 3.688831 6.708815 7.929971 8.239239 23 H 4.428241 3.705909 2.919489 3.629945 3.974242 24 H 5.878085 4.257468 1.085034 2.152545 3.394079 25 H 7.471411 5.967286 2.144136 1.083698 2.150931 26 H 7.363092 6.180404 3.388989 2.147695 1.083842 27 H 5.602244 4.828178 3.867064 3.392354 2.149006 28 H 3.186253 2.404136 3.395663 3.870155 3.396473 29 H 6.196839 5.903534 4.931499 5.267292 5.517582 30 H 8.051625 7.968975 7.146926 7.511975 7.886006 31 H 8.384245 8.444535 8.278718 8.968527 9.542738 32 H 7.039846 7.098587 7.659517 8.666649 9.363712 33 H 4.803172 4.646190 5.622296 6.787342 7.454273 34 H 2.571403 3.997714 7.425896 8.161553 7.707158 35 H 2.516653 3.301270 6.858900 7.686546 7.378012 36 H 2.560926 3.200320 6.121122 6.716580 6.168240 37 H 3.148184 3.995413 6.592940 7.735228 8.012992 38 H 3.251409 3.527190 6.224059 7.524176 8.002710 39 H 3.712325 4.685806 7.782202 9.017522 9.332403 11 12 13 14 15 11 C 0.000000 12 C 1.390306 0.000000 13 C 6.124372 5.599955 0.000000 14 C 7.485604 6.988661 1.388745 0.000000 15 C 8.442203 7.772959 2.404072 1.388956 0.000000 16 C 8.239216 7.379135 2.772770 2.405167 1.390622 17 C 7.027256 6.081972 2.407486 2.784532 2.412632 18 C 5.589352 4.530019 7.665284 8.832482 9.161138 19 O 6.812966 5.482969 6.242757 7.136435 7.025158 20 C 4.503356 3.494954 3.316109 4.519967 5.023890 21 N 4.723382 3.676788 4.373139 5.501889 5.947343 22 C 7.420371 6.098913 5.658696 6.361730 6.029050 23 H 3.716155 3.037762 2.609550 3.988433 4.775511 24 H 3.868290 3.399805 5.292307 6.459129 7.022133 25 H 3.392383 3.871572 6.268872 7.413372 8.311922 26 H 2.146986 3.391478 6.924920 8.165238 9.256766 27 H 1.083781 2.143714 6.746778 8.086524 9.097495 28 H 2.157006 1.082572 5.893749 7.265350 7.976490 29 H 5.459205 5.148951 1.085910 2.146398 3.387399 30 H 7.919501 7.587385 2.144896 1.083849 2.150077 31 H 9.483174 8.845895 3.386721 2.146842 1.084014 32 H 9.160545 8.224224 3.856744 3.387956 2.148612 33 H 7.119004 6.026553 3.381894 3.867205 3.401659 34 H 6.382300 5.400545 8.058070 9.143349 9.444134 35 H 6.143238 5.057907 8.477160 9.649099 9.903022 36 H 4.830681 3.948884 7.714086 8.953797 9.436881 37 H 7.230562 5.995888 4.762362 5.397206 5.098640 38 H 7.324384 5.982682 5.576020 6.295639 5.911192 39 H 8.495712 7.171637 6.465371 7.011089 6.512251 16 17 18 19 20 16 C 0.000000 17 C 1.390128 0.000000 18 C 8.412763 7.179335 0.000000 19 O 5.999077 4.904327 3.187993 0.000000 20 C 4.548706 3.359847 4.349403 3.494342 0.000000 21 N 5.427709 4.283336 3.374834 2.960307 1.156075 22 C 4.891324 3.936237 4.542581 1.395833 3.582657 23 H 4.533341 3.388212 5.864751 5.191639 2.079659 24 H 6.553150 5.407152 7.098948 6.708395 4.834688 25 H 8.200874 7.183746 8.329234 8.611546 6.154995 26 H 9.261686 8.190570 7.731421 8.814250 6.206038 27 H 8.955982 7.769554 5.586343 7.220662 4.975517 28 H 7.511204 6.196144 3.488857 4.802119 3.242217 29 H 3.858668 3.391265 7.634918 6.661117 3.378283 30 H 3.390011 3.868332 9.618450 8.100078 5.308013 31 H 2.150522 3.394900 10.150477 7.923279 6.061356 32 H 1.083992 2.144154 8.926005 6.246488 5.354442 33 H 2.161378 1.082928 6.734544 4.219339 3.443355 34 H 8.739461 7.598696 1.093362 3.463912 4.786506 35 H 9.053681 7.793847 1.095260 3.494723 5.187921 36 H 8.799967 7.536725 1.094483 4.080660 4.451562 37 H 4.070466 3.185112 4.894689 2.077605 2.988688 38 H 4.667458 3.640760 5.041009 2.072930 3.797050 39 H 5.338912 4.601002 5.175093 2.043330 4.590754 21 22 23 24 25 21 N 0.000000 22 C 3.424899 0.000000 23 H 3.125204 5.105003 0.000000 24 H 5.623569 6.720697 3.257794 0.000000 25 H 6.883407 8.780185 4.352986 2.476575 0.000000 26 H 6.635720 9.275562 4.859973 4.289022 2.476697 27 H 5.003893 7.947196 4.478835 4.952067 4.288884 28 H 3.084573 5.602954 3.461458 4.286737 4.953747 29 H 4.393373 6.278093 2.370132 5.130106 5.701003 30 H 6.254036 7.377069 4.666317 7.117053 7.765415 31 H 6.941255 6.859377 5.839468 8.017402 9.252062 32 H 6.140082 4.995321 5.485359 7.273436 9.071815 33 H 4.225064 3.164880 3.714465 5.317698 7.355455 34 H 3.687967 4.794722 6.506594 8.053638 9.239148 35 H 4.302161 4.874228 6.582639 7.402079 8.733479 36 H 3.541631 5.366485 5.726686 6.863608 7.795590 37 H 2.979732 1.100937 4.568639 6.641371 8.564867 38 H 3.895985 1.098267 4.916794 6.084275 8.301809 39 H 4.360525 1.095104 6.152140 7.752137 9.856794 26 27 28 29 30 26 H 0.000000 27 H 2.475369 0.000000 28 H 4.292430 2.482199 0.000000 29 H 6.108469 6.011142 5.518441 0.000000 30 H 8.400172 8.452772 7.907116 2.467581 0.000000 31 H 10.224674 10.122081 9.048159 4.282338 2.477406 32 H 10.232449 9.896304 8.310541 4.942631 4.286744 33 H 8.428547 7.892621 6.063853 4.275442 4.950913 34 H 8.518375 6.269092 4.336039 8.043932 9.893945 35 H 8.248391 6.188183 4.080365 8.493825 10.482998 36 H 6.944130 4.691857 2.878822 7.531488 9.666871 37 H 9.010156 7.739291 5.559891 5.412626 6.383709 38 H 9.065718 7.977037 5.642675 6.240764 7.355930 39 H 10.367811 8.993284 6.632616 7.158107 8.018562 31 32 33 34 35 31 H 0.000000 32 H 2.477738 0.000000 33 H 4.300121 2.489488 0.000000 34 H 10.383095 9.223294 7.199681 0.000000 35 H 10.896268 9.492834 7.228359 1.762724 0.000000 36 H 10.453177 9.415264 7.195326 1.768469 1.759777 37 H 5.927553 4.287029 2.647594 5.077155 5.430039 38 H 6.763475 4.724868 2.682832 5.483045 5.258108 39 H 7.227490 5.244639 3.817667 5.270039 5.412948 36 37 38 39 36 H 0.000000 37 H 5.599368 0.000000 38 H 5.790582 1.771279 0.000000 39 H 6.101160 1.771050 1.777195 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2879158 0.2198599 0.1465749 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2068.4847577565 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2068.4535977822 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46267611 A.U. after 7 cycles Convg = 0.4658D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13020930D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000438574 0.000530704 -0.000211885 2 16 -0.001225587 0.001300274 -0.000029583 3 7 -0.000292754 -0.002898983 -0.002095265 4 6 -0.000043748 0.000510427 0.000823998 5 6 0.000124798 0.001384755 0.003080594 6 13 0.002075596 -0.000531971 -0.002722291 7 8 0.002079959 -0.000777503 0.001676449 8 6 -0.000170523 0.000498306 0.000118885 9 6 -0.000270869 0.000344725 -0.000047897 10 6 -0.000182569 -0.000009302 -0.000059971 11 6 0.000168817 -0.000047623 -0.000115153 12 6 0.000775352 0.000174128 -0.000305373 13 6 -0.000190154 0.000882444 0.002365596 14 6 -0.000308160 -0.000191770 0.000063141 15 6 0.000315485 -0.000543539 -0.000995961 16 6 0.000987842 -0.000213843 -0.000208765 17 6 0.000970563 0.000958823 0.002103492 18 6 -0.000777084 -0.000055766 0.001605783 19 8 -0.001000624 -0.000872023 0.002174087 20 6 -0.000170566 0.000952912 -0.007055407 21 7 -0.003060337 -0.001448831 -0.000423215 22 6 -0.000115963 0.000019921 -0.000205048 23 1 -0.000021462 0.000064471 0.000173827 24 1 -0.000052243 0.000047332 0.000032596 25 1 -0.000052026 0.000035466 -0.000010030 26 1 -0.000040067 -0.000013785 -0.000006661 27 1 0.000010349 -0.000013214 -0.000005840 28 1 0.000128601 0.000006841 -0.000034564 29 1 -0.000050447 0.000062108 0.000221851 30 1 -0.000076543 -0.000073616 -0.000085264 31 1 0.000018099 -0.000118247 -0.000231857 32 1 0.000123974 -0.000079478 -0.000122783 33 1 0.000136394 0.000061923 0.000194893 34 1 -0.000173417 -0.000024689 0.000123200 35 1 0.000005922 0.000023371 0.000211621 36 1 -0.000094396 -0.000002949 0.000176671 37 1 -0.000121979 0.000066304 -0.000063025 38 1 0.000067601 -0.000031341 -0.000000145 39 1 0.000063594 0.000023237 -0.000110701 ------------------------------------------------------------------- Cartesian Forces: Max 0.007055407 RMS 0.001085442 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000743 Magnitude of corrector gradient = 0.0116618437 Magnitude of analytic gradient = 0.0117408502 Magnitude of difference = 0.0001773621 Angle between gradients (degrees)= 0.7775 Pt 17 Step number 6 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.888291 -1.386392 -0.630073 2 16 0 1.090850 0.008388 -1.487027 3 7 0 -0.453910 -0.098728 -1.144984 4 6 0 -0.896002 -0.560976 0.147164 5 6 0 -2.406543 -0.731616 0.173399 6 13 0 1.320503 2.558798 0.386875 7 8 0 1.800418 1.209890 -0.718083 8 6 0 1.701028 -2.647862 -1.186968 9 6 0 2.237505 -3.759487 -0.550287 10 6 0 2.942667 -3.607544 0.639014 11 6 0 3.118595 -2.343792 1.188898 12 6 0 2.595207 -1.224030 0.552390 13 6 0 -2.966072 -1.664080 1.039303 14 6 0 -4.345563 -1.779338 1.150358 15 6 0 -5.171646 -0.967186 0.384083 16 6 0 -4.613724 -0.065110 -0.515261 17 6 0 -3.233118 0.050171 -0.629807 18 6 0 2.920328 3.241811 1.239174 19 8 0 0.124609 3.604682 -0.249305 20 6 0 -0.413434 0.449495 1.153128 21 7 0 0.173133 1.321550 1.634762 22 6 0 -1.168034 3.399638 -0.734478 23 1 0 -0.427499 -1.509191 0.455080 24 1 0 1.143078 -2.759328 -2.110854 25 1 0 2.105400 -4.743733 -0.984118 26 1 0 3.361415 -4.476283 1.133642 27 1 0 3.670997 -2.224355 2.113651 28 1 0 2.750113 -0.231339 0.955544 29 1 0 -2.321311 -2.294780 1.644039 30 1 0 -4.772654 -2.500440 1.837621 31 1 0 -6.248553 -1.046111 0.479599 32 1 0 -5.256091 0.556113 -1.128843 33 1 0 -2.781732 0.742690 -1.329380 34 1 0 2.709891 3.970008 2.027135 35 1 0 3.537827 3.744825 0.487330 36 1 0 3.531955 2.444720 1.673281 37 1 0 -1.788484 2.824736 -0.029791 38 1 0 -1.165661 2.854136 -1.687685 39 1 0 -1.659050 4.365492 -0.893455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.820905 0.000000 3 N 2.721970 1.585797 0.000000 4 C 3.006276 2.634831 1.441792 0.000000 5 C 4.418133 3.941622 2.439561 1.520375 0.000000 6 Al 4.113525 3.173144 3.543667 3.834494 4.976270 7 O 2.599259 1.593226 2.641348 3.339955 4.718337 8 C 1.391584 2.741900 3.338204 3.588811 4.732308 9 C 2.399978 4.048355 4.582416 4.531641 5.590966 10 C 2.766913 4.585220 5.199152 4.925330 6.091126 11 C 2.395604 4.099399 4.821837 4.514491 5.844442 12 C 1.387195 2.818008 3.666674 3.576645 5.040200 13 C 5.140892 5.063409 3.678641 2.509570 1.390091 14 C 6.495019 6.301298 4.820581 3.793452 2.410802 15 C 7.144715 6.608453 5.034808 4.301427 2.783105 16 C 6.635900 5.787219 4.207343 3.808694 2.406269 17 C 5.319073 4.408318 2.830472 2.537577 1.392679 18 C 5.097004 4.608057 5.313087 5.497095 6.730494 19 O 5.307200 3.924144 3.853851 4.307150 5.038739 20 C 3.442124 3.070483 2.362943 1.505286 2.515427 21 N 3.924818 3.508870 3.183922 2.626766 3.606356 22 C 5.679622 4.143605 3.594030 4.066664 4.407426 23 H 2.560375 2.894859 2.133145 1.101552 2.144897 24 H 2.152443 2.837629 3.249935 3.753565 4.682867 25 H 3.382931 4.885169 5.305848 5.271021 6.147728 26 H 3.850742 5.668831 6.237935 5.867569 6.943626 27 H 3.377609 4.960563 5.670260 5.243222 6.552049 28 H 2.142677 2.962562 3.833479 3.749172 5.239573 29 H 4.870062 5.172137 4.011044 2.697817 2.147912 30 H 7.190188 7.192230 5.771975 4.652698 3.390701 31 H 8.219208 7.671142 6.092182 5.384763 3.867002 32 H 7.420532 6.380592 4.846650 4.678297 3.387330 33 H 5.179878 3.944736 2.482084 2.726849 2.138385 34 H 6.035462 5.537605 6.051990 6.088232 7.191627 35 H 5.504447 4.883313 5.776790 6.189868 7.447993 36 H 4.762824 4.677848 5.504440 5.565073 6.899602 37 H 5.622509 4.283214 3.401673 3.505835 3.615373 38 H 5.331720 3.637360 3.085533 3.886178 4.226232 39 H 6.762926 5.186390 4.630863 5.092664 5.260935 6 7 8 9 10 6 Al 0.000000 7 O 1.808537 0.000000 8 C 5.452622 3.887413 0.000000 9 C 6.452897 4.991383 1.388841 0.000000 10 C 6.381125 5.133626 2.407669 1.390963 0.000000 11 C 5.283158 4.242973 2.783289 2.409414 1.389386 12 C 3.995254 2.858279 2.419137 2.787901 2.410264 13 C 6.052527 5.836741 5.263643 5.830501 6.233015 14 C 7.176812 7.085170 6.540542 7.081664 7.531408 15 C 7.387866 7.386752 7.247518 7.972798 8.536894 16 C 6.550862 6.542781 6.855501 7.783892 8.424977 17 C 5.297387 5.166161 5.651160 6.666898 7.288971 18 C 1.937101 3.035418 6.485454 7.258553 6.875635 19 O 1.711362 2.960256 6.516027 7.667196 7.794021 20 C 2.835989 2.996793 4.420477 5.257815 5.290302 21 N 2.098681 2.862937 5.104200 5.903643 5.740888 22 C 2.856091 3.688763 6.708839 7.929987 8.239232 23 H 4.428170 3.705850 2.919508 3.629992 3.974285 24 H 5.878146 4.257535 1.085034 2.152546 3.394078 25 H 7.471455 5.967362 2.144141 1.083698 2.150931 26 H 7.363107 6.180466 3.388988 2.147694 1.083842 27 H 5.602243 4.828232 3.867069 3.392358 2.149007 28 H 3.186225 2.404181 3.395662 3.870158 3.396473 29 H 6.196813 5.903472 4.931378 5.267185 5.517508 30 H 8.051528 7.968905 7.146918 7.511965 7.885969 31 H 8.384185 8.444520 8.278822 8.968625 9.542792 32 H 7.039868 7.098624 7.659657 8.666782 9.363813 33 H 4.803344 4.646295 5.622389 6.787438 7.454385 34 H 2.571452 3.997702 7.425932 8.161578 7.707163 35 H 2.516600 3.301137 6.858829 7.686493 7.377977 36 H 2.560932 3.200258 6.121087 6.716550 6.168214 37 H 3.148037 3.995209 6.592805 7.735082 8.012822 38 H 3.251467 3.527222 6.224195 7.524308 8.002824 39 H 3.712294 4.685777 7.782250 9.017549 9.332394 11 12 13 14 15 11 C 0.000000 12 C 1.390303 0.000000 13 C 6.124341 5.599871 0.000000 14 C 7.485569 6.988578 1.388745 0.000000 15 C 8.442207 7.772922 2.404066 1.388950 0.000000 16 C 8.239254 7.379138 2.772749 2.405155 1.390625 17 C 7.027303 6.081986 2.407468 2.784533 2.412650 18 C 5.589347 4.530024 7.665339 8.832497 9.161162 19 O 6.812982 5.482976 6.242810 7.136467 7.025203 20 C 4.503216 3.494781 3.316040 4.519883 5.023843 21 N 4.723269 3.676676 4.373004 5.501706 5.947199 22 C 7.420347 6.098878 5.658665 6.361689 6.029034 23 H 3.716158 3.037687 2.609533 3.988435 4.775535 24 H 3.868295 3.399808 5.292275 6.459185 7.022266 25 H 3.392386 3.871573 6.268837 7.413403 8.312020 26 H 2.146982 3.391471 6.924917 8.165250 9.256821 27 H 1.083781 2.143714 6.746764 8.086483 9.097484 28 H 2.157010 1.082573 5.893601 7.265182 7.976359 29 H 5.459133 5.148821 1.085911 2.146392 3.387389 30 H 7.919418 7.587254 2.144888 1.083848 2.150078 31 H 9.483171 8.845849 3.386714 2.146837 1.084011 32 H 9.160608 8.224253 3.856722 3.387942 2.148608 33 H 7.119126 6.026651 3.381891 3.867207 3.401664 34 H 6.382300 5.400561 8.058246 9.143476 9.444265 35 H 6.143224 5.057893 8.477124 9.649032 9.902960 36 H 4.830667 3.948875 7.714177 8.953849 9.436938 37 H 7.230374 5.995681 4.762263 5.397119 5.098602 38 H 7.324481 5.982767 5.576040 6.295661 5.911230 39 H 8.495680 7.171606 6.465262 7.010953 6.512134 16 17 18 19 20 16 C 0.000000 17 C 1.390139 0.000000 18 C 8.412830 7.179453 0.000000 19 O 5.999159 4.904453 3.187991 0.000000 20 C 4.548712 3.359900 4.349529 3.494497 0.000000 21 N 5.427654 4.283365 3.375052 2.960533 1.156076 22 C 4.891352 3.936300 4.542566 1.395837 3.582711 23 H 4.533366 3.388227 5.864705 5.191596 2.079403 24 H 6.553282 5.407206 7.098943 6.708448 4.834548 25 H 8.200973 7.183789 8.329229 8.611592 6.154832 26 H 9.261758 8.190629 7.731408 8.814275 6.205896 27 H 8.956011 7.769609 5.586340 7.220672 4.975405 28 H 7.511125 6.196098 3.488867 4.802081 3.242005 29 H 3.858647 3.391247 7.634955 6.661151 3.378171 30 H 3.390006 3.868331 9.618397 8.100059 5.307866 31 H 2.150529 3.394918 10.150449 7.923280 6.061278 32 H 1.083991 2.144163 8.926047 6.246543 5.354446 33 H 2.161371 1.082929 6.734729 4.219524 3.443493 34 H 8.739640 7.598935 1.093361 3.464004 4.786759 35 H 9.053650 7.793853 1.095261 3.494614 5.187961 36 H 8.800060 7.536862 1.094482 4.080668 4.451693 37 H 4.070488 3.185152 4.894603 2.077602 2.988617 38 H 4.667517 3.640838 5.041042 2.072934 3.797151 39 H 5.338855 4.601000 5.175081 2.043331 4.590762 21 22 23 24 25 21 N 0.000000 22 C 3.424978 0.000000 23 H 3.124980 5.104903 0.000000 24 H 5.623523 6.720753 3.257849 0.000000 25 H 6.883302 8.780215 4.353060 2.476582 0.000000 26 H 6.635595 9.275554 4.860036 4.289022 2.476694 27 H 5.003781 7.947160 4.478838 4.952072 4.288885 28 H 3.084416 5.602859 3.461298 4.286734 4.953751 29 H 4.393197 6.278040 2.370084 5.130012 5.700908 30 H 6.253764 7.376984 4.666301 7.117118 7.765449 31 H 6.941057 6.859325 5.839496 8.017591 9.252210 32 H 6.140023 4.995335 5.485398 7.273642 9.071982 33 H 4.225216 3.165013 3.714522 5.317797 7.355549 34 H 3.688283 4.794802 6.506627 8.053685 9.239175 35 H 4.302328 4.874124 6.582517 7.401985 8.733419 36 H 3.541847 5.366476 5.726666 6.863566 7.795556 37 H 2.979639 1.100934 4.568402 6.641284 8.564741 38 H 3.896132 1.098264 4.916802 6.084433 8.301954 39 H 4.360546 1.095101 6.152005 7.752229 9.856840 26 27 28 29 30 26 H 0.000000 27 H 2.475366 0.000000 28 H 4.292431 2.482208 0.000000 29 H 6.108423 6.011095 5.518257 0.000000 30 H 8.400156 8.452671 7.906889 2.467559 0.000000 31 H 10.224741 10.122048 9.048003 4.282326 2.477413 32 H 10.232559 9.896347 8.310478 4.942610 4.286740 33 H 8.428666 7.892752 6.063903 4.275445 4.950915 34 H 8.518371 6.269079 4.336040 8.044087 9.893992 35 H 8.248360 6.188195 4.080391 8.493780 10.482877 36 H 6.944104 4.691857 2.878839 7.531563 9.666858 37 H 9.009989 7.739095 5.559617 5.412490 6.383572 38 H 9.065834 7.977122 5.642702 6.240773 7.355927 39 H 10.367795 8.993229 6.632523 7.157981 8.018374 31 32 33 34 35 31 H 0.000000 32 H 2.477739 0.000000 33 H 4.300123 2.489474 0.000000 34 H 10.383161 9.223435 7.199980 0.000000 35 H 10.896162 9.492781 7.228421 1.762722 0.000000 36 H 10.453187 9.415333 7.195521 1.768476 1.759769 37 H 5.927491 4.287057 2.647714 5.077201 5.429877 38 H 6.763493 4.724916 2.682960 5.483153 5.258024 39 H 7.227328 5.244567 3.817741 5.270095 5.412885 36 37 38 39 36 H 0.000000 37 H 5.599280 0.000000 38 H 5.790622 1.771267 0.000000 39 H 6.101150 1.771045 1.777198 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2879176 0.2198605 0.1465750 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2068.4920587480 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2068.4608986471 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46267309 A.U. after 7 cycles Convg = 0.8431D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13025771D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000439609 0.000533949 -0.000213270 2 16 -0.001201214 0.001324848 -0.000022526 3 7 -0.000323837 -0.002905050 -0.002076625 4 6 -0.000147289 0.000326717 0.000617691 5 6 0.000131383 0.001410485 0.003113570 6 13 0.002079253 -0.000539777 -0.002732661 7 8 0.002096057 -0.000790091 0.001672727 8 6 -0.000169523 0.000501540 0.000119389 9 6 -0.000269660 0.000347375 -0.000048309 10 6 -0.000181614 -0.000010352 -0.000059471 11 6 0.000166894 -0.000049214 -0.000113361 12 6 0.000775217 0.000175992 -0.000304368 13 6 -0.000180558 0.000885639 0.002377321 14 6 -0.000308015 -0.000196690 0.000058202 15 6 0.000318029 -0.000539305 -0.000993859 16 6 0.000997124 -0.000220655 -0.000210890 17 6 0.000986610 0.000962197 0.002116509 18 6 -0.000778245 -0.000056162 0.001609033 19 8 -0.001005043 -0.000874525 0.002181346 20 6 -0.000117868 0.001100086 -0.006940995 21 7 -0.003059500 -0.001450770 -0.000423624 22 6 -0.000115767 0.000019684 -0.000202570 23 1 -0.000022049 0.000076374 0.000189587 24 1 -0.000053251 0.000047612 0.000033026 25 1 -0.000052333 0.000035664 -0.000010257 26 1 -0.000040021 -0.000014241 -0.000006666 27 1 0.000010164 -0.000013448 -0.000005567 28 1 0.000130494 0.000007200 -0.000034990 29 1 -0.000052257 0.000063028 0.000225233 30 1 -0.000077497 -0.000077068 -0.000088020 31 1 0.000016509 -0.000117980 -0.000232645 32 1 0.000125412 -0.000081774 -0.000127389 33 1 0.000139058 0.000063606 0.000197941 34 1 -0.000173746 -0.000024991 0.000123768 35 1 0.000004851 0.000023211 0.000211191 36 1 -0.000094937 -0.000002973 0.000177386 37 1 -0.000124764 0.000066108 -0.000062519 38 1 0.000069093 -0.000031184 -0.000001351 39 1 0.000063231 0.000024934 -0.000111988 ------------------------------------------------------------------- Cartesian Forces: Max 0.006940995 RMS 0.001081169 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001405 Magnitude of corrector gradient = 0.0117453038 Magnitude of analytic gradient = 0.0116946261 Magnitude of difference = 0.0003082163 Angle between gradients (degrees)= 1.4863 Pt 17 Step number 7 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.888292 -1.386388 -0.630072 2 16 0 1.090862 0.008392 -1.487023 3 7 0 -0.453938 -0.098746 -1.144980 4 6 0 -0.896071 -0.561118 0.146996 5 6 0 -2.406553 -0.731613 0.173420 6 13 0 1.320500 2.558794 0.386880 7 8 0 1.800424 1.209878 -0.718090 8 6 0 1.701025 -2.647856 -1.186966 9 6 0 2.237503 -3.759483 -0.550289 10 6 0 2.942665 -3.607545 0.639014 11 6 0 3.118594 -2.343794 1.188898 12 6 0 2.595216 -1.224027 0.552388 13 6 0 -2.966074 -1.664075 1.039331 14 6 0 -4.345568 -1.779343 1.150352 15 6 0 -5.171642 -0.967189 0.384067 16 6 0 -4.613709 -0.065114 -0.515270 17 6 0 -3.233104 0.050181 -0.629783 18 6 0 2.920318 3.241811 1.239192 19 8 0 0.124604 3.604679 -0.249298 20 6 0 -0.413443 0.449569 1.153263 21 7 0 0.173193 1.321631 1.634753 22 6 0 -1.168032 3.399643 -0.734487 23 1 0 -0.427502 -1.509187 0.455159 24 1 0 1.143052 -2.759318 -2.110839 25 1 0 2.105385 -4.743726 -0.984122 26 1 0 3.361405 -4.476289 1.133641 27 1 0 3.671000 -2.224360 2.113650 28 1 0 2.750170 -0.231335 0.955523 29 1 0 -2.321333 -2.294761 1.644103 30 1 0 -4.772679 -2.500487 1.837564 31 1 0 -6.248554 -1.046150 0.479521 32 1 0 -5.256056 0.556068 -1.128918 33 1 0 -2.781681 0.742714 -1.329319 34 1 0 2.709833 3.969994 2.027157 35 1 0 3.537842 3.744837 0.487383 36 1 0 3.531921 2.444721 1.673336 37 1 0 -1.788531 2.824785 -0.029801 38 1 0 -1.165637 2.854108 -1.687679 39 1 0 -1.659018 4.365506 -0.893528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.820899 0.000000 3 N 2.721983 1.585837 0.000000 4 C 3.006257 2.634817 1.441690 0.000000 5 C 4.418147 3.941648 2.439550 1.520303 0.000000 6 Al 4.113519 3.173137 3.543690 3.834655 4.976270 7 O 2.599243 1.593206 2.641378 3.340043 4.718350 8 C 1.391582 2.741895 3.338201 3.588710 4.732318 9 C 2.399977 4.048349 4.582412 4.531559 5.590975 10 C 2.766915 4.585216 5.199155 4.925311 6.091132 11 C 2.395604 4.099394 4.821847 4.514535 5.844448 12 C 1.387196 2.818002 3.666695 3.576713 5.040216 13 C 5.140904 5.063432 3.678627 2.509520 1.390091 14 C 6.495024 6.301311 4.820554 3.793392 2.410791 15 C 7.144710 6.608456 5.034771 4.301349 2.783090 16 C 6.635885 5.787214 4.207299 3.808602 2.406254 17 C 5.319063 4.408320 2.830437 2.537478 1.392668 18 C 5.097004 4.608053 5.313115 5.497270 6.730491 19 O 5.307197 3.924143 3.853870 4.307284 5.038737 20 C 3.442238 3.070616 2.363093 1.505653 2.515506 21 N 3.924839 3.508875 3.183972 2.627069 3.606438 22 C 5.679623 4.143610 3.594045 4.066768 4.407437 23 H 2.560412 2.894917 2.133187 1.101524 2.144910 24 H 2.152438 2.837620 3.249908 3.753388 4.682854 25 H 3.382927 4.885160 5.305831 5.270899 6.147726 26 H 3.850744 5.668828 6.237935 5.867549 6.943627 27 H 3.377610 4.960558 5.670274 5.243304 6.552055 28 H 2.142683 2.962567 3.833535 3.749339 5.239632 29 H 4.870109 5.172189 4.011063 2.697817 2.147929 30 H 7.190200 7.192250 5.771954 4.652662 3.390699 31 H 8.219199 7.671140 6.092139 5.384692 3.866990 32 H 7.420492 6.380561 4.846585 4.678198 3.387311 33 H 5.179834 3.944704 2.482021 2.726722 2.138361 34 H 6.035448 5.537583 6.051987 6.088393 7.191582 35 H 5.504470 4.883340 5.776854 6.190048 7.448020 36 H 4.762835 4.677856 5.504471 5.565240 6.899588 37 H 5.622574 4.283278 3.401734 3.506007 3.615414 38 H 5.331681 3.637327 3.085512 3.886189 4.226222 39 H 6.762922 5.186379 4.630874 5.092780 5.260970 6 7 8 9 10 6 Al 0.000000 7 O 1.808551 0.000000 8 C 5.452613 3.887395 0.000000 9 C 6.452891 4.991367 1.388841 0.000000 10 C 6.381123 5.133616 2.407670 1.390963 0.000000 11 C 5.283156 4.242966 2.783287 2.409413 1.389386 12 C 3.995251 2.858269 2.419136 2.787901 2.410267 13 C 6.052523 5.836749 5.263653 5.830509 6.233019 14 C 7.176813 7.085177 6.540539 7.081663 7.531409 15 C 7.387860 7.386750 7.247506 7.972788 8.536888 16 C 6.550848 6.542770 6.855480 7.783874 8.424962 17 C 5.297362 5.166149 5.651149 6.666887 7.288959 18 C 1.937102 3.035435 6.485452 7.258553 6.875638 19 O 1.711364 2.960272 6.516021 7.667191 7.794020 20 C 2.835971 2.996871 4.420598 5.257919 5.290377 21 N 2.098588 2.862907 5.104233 5.903685 5.740927 22 C 2.856096 3.688776 6.708836 7.929986 8.239237 23 H 4.428165 3.705871 2.919549 3.630014 3.974284 24 H 5.878129 4.257512 1.085034 2.152549 3.394081 25 H 7.471445 5.967342 2.144137 1.083698 2.150933 26 H 7.363106 6.180458 3.388988 2.147693 1.083842 27 H 5.602245 4.828229 3.867068 3.392357 2.149005 28 H 3.186240 2.404182 3.395665 3.870158 3.396473 29 H 6.196818 5.903502 4.931429 5.267233 5.517543 30 H 8.051561 7.968930 7.146911 7.511961 7.885977 31 H 8.384199 8.444524 8.278796 8.968603 9.542782 32 H 7.039861 7.098603 7.659601 8.666730 9.363775 33 H 4.803267 4.646239 5.622356 6.787405 7.454343 34 H 2.571428 3.997705 7.425916 8.161565 7.707157 35 H 2.516626 3.301182 6.858853 7.686512 7.377992 36 H 2.560931 3.200287 6.121099 6.716559 6.168223 37 H 3.148086 3.995280 6.592862 7.735143 8.012890 38 H 3.251442 3.527195 6.224152 7.524267 8.002787 39 H 3.712301 4.685777 7.782239 9.017546 9.332402 11 12 13 14 15 11 C 0.000000 12 C 1.390305 0.000000 13 C 6.124343 5.599885 0.000000 14 C 7.485573 6.988592 1.388746 0.000000 15 C 8.442204 7.772927 2.404070 1.388952 0.000000 16 C 8.239241 7.379131 2.772754 2.405157 1.390624 17 C 7.027288 6.081977 2.407472 2.784532 2.412647 18 C 5.589349 4.530022 7.665329 8.832495 9.161154 19 O 6.812981 5.482976 6.242806 7.136466 7.025194 20 C 4.503269 3.494853 3.316082 4.519919 5.023876 21 N 4.723294 3.676694 4.373096 5.501808 5.947284 22 C 7.420353 6.098886 5.658677 6.361702 6.029036 23 H 3.716146 3.037696 2.609521 3.988423 4.775530 24 H 3.868293 3.399806 5.292263 6.459154 7.022225 25 H 3.392386 3.871573 6.268837 7.413389 8.311997 26 H 2.146985 3.391476 6.924914 8.165245 9.256810 27 H 1.083781 2.143715 6.746765 8.086491 9.097486 28 H 2.157008 1.082574 5.893659 7.265244 7.976412 29 H 5.459160 5.148861 1.085912 2.146385 3.387388 30 H 7.919439 7.587286 2.144896 1.083850 2.150076 31 H 9.483173 8.845859 3.386723 2.146845 1.084014 32 H 9.160581 8.224233 3.856729 3.387950 2.148618 33 H 7.119073 6.026601 3.381884 3.867206 3.401672 34 H 6.382295 5.400550 8.058192 9.143432 9.444214 35 H 6.143234 5.057903 8.477140 9.649054 9.902978 36 H 4.830672 3.948880 7.714150 8.953829 9.436915 37 H 7.230443 5.995753 4.762302 5.397147 5.098608 38 H 7.324446 5.982733 5.576032 6.295653 5.911220 39 H 8.495692 7.171615 6.465307 7.011003 6.512174 16 17 18 19 20 16 C 0.000000 17 C 1.390136 0.000000 18 C 8.412814 7.179426 0.000000 19 O 5.999144 4.904429 3.187992 0.000000 20 C 4.548752 3.359948 4.349478 3.494480 0.000000 21 N 5.427716 4.283406 3.374945 2.960459 1.156057 22 C 4.891348 3.936290 4.542568 1.395835 3.582728 23 H 4.533367 3.388234 5.864690 5.191600 2.079488 24 H 6.553234 5.407176 7.098939 6.708430 4.834666 25 H 8.200943 7.183771 8.329228 8.611581 6.154934 26 H 9.261739 8.190613 7.731414 8.814275 6.205959 27 H 8.956002 7.769595 5.586343 7.220675 4.975431 28 H 7.511163 6.196128 3.488862 4.802103 3.242094 29 H 3.858653 3.391258 7.634952 6.661154 3.378212 30 H 3.390006 3.868333 9.618432 8.100088 5.307922 31 H 2.150526 3.394914 10.150464 7.923291 6.061323 32 H 1.083993 2.144154 8.926043 6.246540 5.354493 33 H 2.161385 1.082929 6.734651 4.219453 3.443501 34 H 8.739582 7.598866 1.093364 3.463973 4.786641 35 H 9.053664 7.793860 1.095257 3.494644 5.187951 36 H 8.800032 7.536826 1.094483 4.080666 4.451629 37 H 4.070483 3.185153 4.894641 2.077618 2.988672 38 H 4.667505 3.640820 5.041022 2.072925 3.797177 39 H 5.338883 4.601015 5.175085 2.043330 4.590793 21 22 23 24 25 21 N 0.000000 22 C 3.424955 0.000000 23 H 3.125029 5.104925 0.000000 24 H 5.623543 6.720734 3.257885 0.000000 25 H 6.883344 8.780207 4.353078 2.476580 0.000000 26 H 6.635637 9.275560 4.860025 4.289024 2.476697 27 H 5.003803 7.947171 4.478815 4.952071 4.288886 28 H 3.084455 5.602896 3.461339 4.286736 4.953750 29 H 4.393295 6.278059 2.370087 5.130045 5.700950 30 H 6.253908 7.377022 4.666292 7.117074 7.765423 31 H 6.941167 6.859344 5.839491 8.017528 9.252169 32 H 6.140091 4.995341 5.485391 7.273551 9.071913 33 H 4.225181 3.164959 3.714509 5.317757 7.355515 34 H 3.688136 4.794770 6.506572 8.053661 9.239160 35 H 4.302237 4.874154 6.582535 7.402014 8.733439 36 H 3.541733 5.366475 5.726637 6.863578 7.795566 37 H 2.979694 1.100937 4.568468 6.641318 8.564792 38 H 3.896089 1.098267 4.916802 6.084378 8.301906 39 H 4.360548 1.095104 6.152041 7.752198 9.856828 26 27 28 29 30 26 H 0.000000 27 H 2.475368 0.000000 28 H 4.292432 2.482204 0.000000 29 H 6.108449 6.011114 5.518334 0.000000 30 H 8.400156 8.452703 7.906978 2.467559 0.000000 31 H 10.224727 10.122061 9.048068 4.282329 2.477415 32 H 10.232518 9.896331 8.310508 4.942618 4.286746 33 H 8.428622 7.892697 6.063881 4.275442 4.950916 34 H 8.518369 6.269079 4.336034 8.044036 9.893991 35 H 8.248376 6.188198 4.080383 8.493803 10.482930 36 H 6.944114 4.691859 2.878831 7.531543 9.666873 37 H 9.010056 7.739168 5.559724 5.412540 6.383629 38 H 9.065796 7.977091 5.642695 6.240773 7.355934 39 H 10.367806 8.993250 6.632562 7.158030 8.018454 31 32 33 34 35 31 H 0.000000 32 H 2.477747 0.000000 33 H 4.300133 2.489484 0.000000 34 H 10.383139 9.223399 7.199861 0.000000 35 H 10.896200 9.492804 7.228383 1.762725 0.000000 36 H 10.453185 9.415316 7.195439 1.768468 1.759779 37 H 5.927509 4.287058 2.647663 5.077190 5.429937 38 H 6.763492 4.724906 2.682910 5.483108 5.258041 39 H 7.227387 5.244608 3.817710 5.270075 5.412901 36 37 38 39 36 H 0.000000 37 H 5.599316 0.000000 38 H 5.790602 1.771275 0.000000 39 H 6.101152 1.771050 1.777196 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2879162 0.2198602 0.1465748 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2068.4876510305 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2068.4564909808 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46267160 A.U. after 7 cycles Convg = 0.5632D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13021132D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000439019 0.000533085 -0.000212280 2 16 -0.001217565 0.001314459 -0.000022792 3 7 -0.000307249 -0.002908810 -0.002095420 4 6 -0.000082744 0.000447431 0.000743734 5 6 0.000120590 0.001391683 0.003097122 6 13 0.002079994 -0.000536879 -0.002730018 7 8 0.002091624 -0.000784447 0.001676377 8 6 -0.000170993 0.000500939 0.000119786 9 6 -0.000270640 0.000347104 -0.000048634 10 6 -0.000182721 -0.000010232 -0.000059881 11 6 0.000167581 -0.000048820 -0.000114121 12 6 0.000777486 0.000175800 -0.000305286 13 6 -0.000188107 0.000885389 0.002377850 14 6 -0.000309592 -0.000195924 0.000060790 15 6 0.000316835 -0.000542349 -0.000999299 16 6 0.000995093 -0.000216427 -0.000212966 17 6 0.000980018 0.000963273 0.002115508 18 6 -0.000780358 -0.000056083 0.001611304 19 8 -0.001004681 -0.000874588 0.002181151 20 6 -0.000177452 0.000987810 -0.007032903 21 7 -0.003036115 -0.001415586 -0.000403226 22 6 -0.000116521 0.000021389 -0.000206956 23 1 -0.000019171 0.000054615 0.000175119 24 1 -0.000052309 0.000046992 0.000032696 25 1 -0.000051793 0.000035299 -0.000010036 26 1 -0.000039895 -0.000013718 -0.000006644 27 1 0.000010144 -0.000013166 -0.000005762 28 1 0.000128529 0.000006460 -0.000034640 29 1 -0.000050401 0.000062066 0.000221139 30 1 -0.000075934 -0.000073885 -0.000086748 31 1 0.000018468 -0.000117908 -0.000231347 32 1 0.000124115 -0.000080852 -0.000123204 33 1 0.000136037 0.000061765 0.000194446 34 1 -0.000173223 -0.000025140 0.000122092 35 1 0.000006645 0.000023709 0.000210563 36 1 -0.000094202 -0.000002916 0.000176011 37 1 -0.000121578 0.000066673 -0.000062642 38 1 0.000067474 -0.000031270 0.000000041 39 1 0.000063590 0.000023057 -0.000110924 ------------------------------------------------------------------- Cartesian Forces: Max 0.007032903 RMS 0.001084982 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000596 Magnitude of corrector gradient = 0.0116747205 Magnitude of analytic gradient = 0.0117358712 Magnitude of difference = 0.0001801577 Angle between gradients (degrees)= 0.8295 Pt 17 Step number 8 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16657 NET REACTION COORDINATE UP TO THIS POINT = 2.91760 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 8 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.889317 -1.385160 -0.630566 2 16 0 1.089796 0.009520 -1.487054 3 7 0 -0.454492 -0.104491 -1.149078 4 6 0 -0.896205 -0.559911 0.148989 5 6 0 -2.406236 -0.728364 0.180585 6 13 0 1.322639 2.558245 0.384074 7 8 0 1.804025 1.208540 -0.715160 8 6 0 1.700631 -2.646708 -1.186688 9 6 0 2.236875 -3.758689 -0.550394 10 6 0 2.942243 -3.607568 0.638881 11 6 0 3.118987 -2.343905 1.188636 12 6 0 2.597014 -1.223624 0.551683 13 6 0 -2.966505 -1.662036 1.044770 14 6 0 -4.346279 -1.779784 1.150484 15 6 0 -5.170933 -0.968444 0.381770 16 6 0 -4.611424 -0.065619 -0.515757 17 6 0 -3.230843 0.052384 -0.624939 18 6 0 2.918515 3.241683 1.242934 19 8 0 0.122863 3.603175 -0.245521 20 6 0 -0.413719 0.451919 1.136800 21 7 0 0.166991 1.318580 1.633891 22 6 0 -1.168305 3.399686 -0.734957 23 1 0 -0.428072 -1.507398 0.460138 24 1 0 1.141650 -2.758042 -2.109959 25 1 0 2.103984 -4.742767 -0.984387 26 1 0 3.360331 -4.476658 1.133460 27 1 0 3.671291 -2.224717 2.113489 28 1 0 2.753656 -0.231151 0.954582 29 1 0 -2.322704 -2.293095 1.650085 30 1 0 -4.774725 -2.502444 1.835270 31 1 0 -6.248062 -1.049282 0.473325 32 1 0 -5.252681 0.553924 -1.132195 33 1 0 -2.778005 0.744388 -1.324056 34 1 0 2.705251 3.969381 2.030520 35 1 0 3.537897 3.745411 0.493040 36 1 0 3.529412 2.444643 1.678085 37 1 0 -1.791817 2.826560 -0.031511 38 1 0 -1.163809 2.853270 -1.687693 39 1 0 -1.657326 4.366123 -0.896500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.821521 0.000000 3 N 2.720737 1.584946 0.000000 4 C 3.007969 2.635354 1.444817 0.000000 5 C 4.420535 3.943062 2.442647 1.519727 0.000000 6 Al 4.111090 3.170384 3.549494 3.834244 4.974707 7 O 2.596481 1.594865 2.648251 3.341469 4.720196 8 C 1.391537 2.742058 3.332992 3.589194 4.734536 9 C 2.400179 4.048768 4.577668 4.531832 5.592466 10 C 2.767534 4.586336 5.196744 4.925636 6.091476 11 C 2.395992 4.100676 4.821787 4.515005 5.844162 12 C 1.387314 2.819361 3.668342 3.578443 5.041379 13 C 5.144164 5.065355 3.680914 2.510627 1.390130 14 C 6.496963 6.301518 4.820850 3.793955 2.410385 15 C 7.144621 6.606485 5.033361 4.300510 2.782384 16 C 6.634306 5.783855 4.205079 3.806451 2.405614 17 C 5.318140 4.406019 2.829745 2.534641 1.392269 18 C 5.096758 4.609114 5.319378 5.495536 6.726279 19 O 5.305856 3.923101 3.859603 4.304116 5.033899 20 C 3.435465 3.056287 2.352975 1.494109 2.505501 21 N 3.924843 3.507921 3.186893 2.619932 3.594937 22 C 5.679322 4.142209 3.600039 4.066178 4.405847 23 H 2.564152 2.897675 2.135046 1.101678 2.144335 24 H 2.152304 2.837269 3.242267 3.753329 4.685475 25 H 3.383015 4.885231 5.299672 5.270860 6.149364 26 H 3.851367 5.669939 6.235278 5.867554 6.943412 27 H 3.377888 4.961839 5.671136 5.243363 6.550688 28 H 2.142782 2.964446 3.838442 3.752139 5.241257 29 H 4.875125 5.175793 4.014414 2.700392 2.148206 30 H 7.192923 7.193081 5.772428 4.654020 3.390440 31 H 8.218779 7.668657 6.090178 5.383962 3.866304 32 H 7.417534 6.375682 4.843182 4.675569 3.386725 33 H 5.176853 3.940367 2.479905 2.722541 2.138026 34 H 6.034753 5.537465 6.057248 6.084827 7.184592 35 H 5.504823 4.885781 5.784243 6.189946 7.446141 36 H 4.763105 4.679706 5.510210 5.563412 6.895099 37 H 5.625674 4.284626 3.410052 3.507547 3.613860 38 H 5.329483 3.633993 3.088946 3.885205 4.226368 39 H 6.762149 5.184151 4.636485 5.092952 5.260682 6 7 8 9 10 6 Al 0.000000 7 O 1.806031 0.000000 8 C 5.449927 3.885353 0.000000 9 C 6.450791 4.988775 1.388859 0.000000 10 C 6.380069 5.130679 2.407811 1.390955 0.000000 11 C 5.282543 4.239509 2.783089 2.409140 1.389357 12 C 3.994327 2.854670 2.418802 2.787620 2.410389 13 C 6.053432 5.839137 5.266037 5.832295 6.234031 14 C 7.179311 7.087803 6.540570 7.081452 7.531605 15 C 7.389453 7.388677 7.245345 7.970572 8.535497 16 C 6.550379 6.543793 6.852314 7.780692 8.422380 17 C 5.294491 5.166694 5.649787 6.665266 7.286939 18 C 1.936892 3.034780 6.485326 7.258503 6.875877 19 O 1.711061 2.963299 6.514306 7.665444 7.792681 20 C 2.831633 2.986741 4.412546 5.253712 5.290542 21 N 2.105786 2.865315 5.102081 5.902049 5.740993 22 C 2.857456 3.692730 6.707736 7.929164 8.239274 23 H 4.427214 3.706738 2.922574 3.632001 3.975134 24 H 5.875020 4.256522 1.085027 2.152453 3.394105 25 H 7.469133 5.964940 2.144081 1.083706 2.150896 26 H 7.362311 6.177456 3.389160 2.147788 1.083847 27 H 5.602122 4.824437 3.866878 3.392181 2.149013 28 H 3.186537 2.400531 3.395411 3.869824 3.396384 29 H 6.198936 5.906414 4.935539 5.270658 5.519968 30 H 8.055705 7.972205 7.147257 7.512129 7.886967 31 H 8.386759 8.446677 8.275816 8.965658 9.541170 32 H 7.039261 7.099263 7.654774 8.662019 9.360102 33 H 4.798236 4.645556 5.619305 6.784193 7.450764 34 H 2.571713 3.996649 7.425114 8.161100 7.707333 35 H 2.515673 3.301783 6.859753 7.687192 7.378507 36 H 2.560706 3.198832 6.121537 6.717000 6.168789 37 H 3.153496 4.001930 6.594565 7.737254 8.016156 38 H 3.249874 3.529730 6.221397 7.521708 8.000939 39 H 3.713284 4.688727 7.780737 9.016493 9.332372 11 12 13 14 15 11 C 0.000000 12 C 1.390394 0.000000 13 C 6.125264 5.602507 0.000000 14 C 7.486647 6.991222 1.388818 0.000000 15 C 8.441902 7.773994 2.404192 1.388974 0.000000 16 C 8.237403 7.378481 2.773004 2.405208 1.390575 17 C 7.025069 6.080834 2.407704 2.784451 2.412364 18 C 5.589449 4.529918 7.662845 8.831812 9.160018 19 O 6.811852 5.482238 6.239510 7.134305 7.022639 20 C 4.505478 3.494899 3.315719 4.521693 5.021811 21 N 4.725075 3.679536 4.364622 5.495738 5.940683 22 C 7.420911 6.099841 5.658797 6.362493 6.028985 23 H 3.716462 3.039746 2.609473 3.987871 4.774027 24 H 3.868087 3.399538 5.294382 6.457928 7.018553 25 H 3.392167 3.871299 6.270426 7.412343 8.308810 26 H 2.147074 3.391659 6.925230 8.164879 9.255002 27 H 1.083789 2.143712 6.746785 8.087445 9.097362 28 H 2.156844 1.082528 5.897101 7.269505 7.979400 29 H 5.461458 5.153046 1.085873 2.146612 3.387585 30 H 7.921740 7.591147 2.144956 1.083852 2.150070 31 H 9.483107 8.847140 3.386832 2.146848 1.084031 32 H 9.157975 8.222702 3.856975 3.387977 2.148576 33 H 7.115174 6.023479 3.381974 3.867076 3.401432 34 H 6.382596 5.400553 8.053159 9.140647 9.441121 35 H 6.143217 5.057668 8.476564 9.649883 9.903360 36 H 4.830963 3.948965 7.711215 8.952689 9.435337 37 H 7.234533 6.000495 4.762958 5.398222 5.098165 38 H 7.322994 5.981609 5.577101 6.296709 5.911447 39 H 8.496201 7.172301 6.466929 7.013757 6.514369 16 17 18 19 20 16 C 0.000000 17 C 1.389910 0.000000 18 C 8.410186 7.174620 0.000000 19 O 5.995544 4.898920 3.187765 0.000000 20 C 4.540872 3.346571 4.347164 3.482692 0.000000 21 N 5.419432 4.272099 3.379654 2.958633 1.155606 22 C 4.889934 3.933267 4.543029 1.395733 3.572423 23 H 4.531173 3.386124 5.862269 5.188395 2.072921 24 H 6.548930 5.405782 7.099003 6.706648 4.823325 25 H 8.197075 7.182135 8.329218 8.609617 6.150042 26 H 9.258837 8.188270 7.731752 8.812859 6.207603 27 H 8.954217 7.766829 5.586240 7.219459 4.980523 28 H 7.512237 6.195926 3.488683 4.802434 3.245312 29 H 3.858855 3.391419 7.633474 6.658838 3.382719 30 H 3.390003 3.868249 9.619345 8.099052 5.313614 31 H 2.150455 3.394622 10.150409 7.921538 6.060805 32 H 1.083992 2.143987 8.923773 6.243444 5.345493 33 H 2.161222 1.082911 6.728764 4.213186 3.425084 34 H 8.734900 7.591543 1.093305 3.461675 4.785316 35 H 9.052793 7.791288 1.095316 3.496879 5.184283 36 H 8.797020 7.531790 1.094452 4.080077 4.451092 37 H 4.068093 3.181038 4.897322 2.077241 2.983794 38 H 4.666840 3.639647 5.040318 2.073099 3.782444 39 H 5.339662 4.599787 5.174926 2.043266 4.582778 21 22 23 24 25 21 N 0.000000 22 C 3.424245 0.000000 23 H 3.117363 5.104475 0.000000 24 H 5.620073 6.718938 3.260910 0.000000 25 H 6.880934 8.778931 4.354948 2.476314 0.000000 26 H 6.635709 9.275576 4.860233 4.289050 2.476791 27 H 5.006505 7.947908 4.478046 4.951871 4.288806 28 H 3.090949 5.605292 3.463622 4.286625 4.953418 29 H 4.386689 6.279237 2.371270 5.133795 5.704113 30 H 6.249907 7.378853 4.666315 7.115733 7.764416 31 H 6.935891 6.859824 5.838006 8.012556 9.247888 32 H 6.132599 4.993824 5.482829 7.267228 9.066273 33 H 4.213330 3.160503 3.711613 5.314919 7.352419 34 H 3.691453 4.793418 6.502225 8.052741 9.238653 35 H 4.307443 4.876048 6.581945 7.403547 8.734304 36 H 3.546244 5.366882 5.723959 6.864299 7.796118 37 H 2.980687 1.100943 4.569980 6.641758 8.566210 38 H 3.893484 1.098315 4.916290 6.081141 8.298969 39 H 4.361023 1.095097 6.152217 7.749869 9.855305 26 27 28 29 30 26 H 0.000000 27 H 2.475559 0.000000 28 H 4.292363 2.481819 0.000000 29 H 6.109970 6.012270 5.523112 0.000000 30 H 8.400547 8.455159 7.912705 2.467899 0.000000 31 H 10.222714 10.122516 9.051622 4.282554 2.477357 32 H 10.228583 9.894068 8.310981 4.942809 4.286687 33 H 8.424837 7.888328 6.061612 4.275408 4.950773 34 H 8.518769 6.269527 4.336411 8.040129 9.893062 35 H 8.248884 6.187575 4.079351 8.494055 10.485083 36 H 6.944754 4.691762 2.878390 7.529556 9.667320 37 H 9.013256 7.743512 5.566264 5.414839 6.385993 38 H 9.063917 7.975784 5.642854 6.242505 7.357558 39 H 10.367853 8.994073 6.634620 7.160517 8.022341 31 32 33 34 35 31 H 0.000000 32 H 2.477650 0.000000 33 H 4.299897 2.489398 0.000000 34 H 10.381408 9.219370 7.191652 0.000000 35 H 10.897452 9.492167 7.224860 1.762756 0.000000 36 H 10.452653 9.412632 7.189383 1.768694 1.759660 37 H 5.927489 4.284152 2.641719 5.077561 5.433718 38 H 6.763840 4.723816 2.680530 5.480915 5.259045 39 H 7.230345 5.245473 3.815192 5.268484 5.413543 36 37 38 39 36 H 0.000000 37 H 5.602147 0.000000 38 H 5.789798 1.771452 0.000000 39 H 6.101051 1.771029 1.777152 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2880739 0.2199112 0.1466134 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2068.8946425556 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2068.8634791911 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46314429 A.U. after 11 cycles Convg = 0.4630D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13516252D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000376565 0.000426328 -0.000179117 2 16 -0.000378040 0.000690158 -0.000324609 3 7 -0.000517408 -0.002739856 -0.002089174 4 6 -0.000287849 -0.000706580 -0.001030711 5 6 -0.000000966 0.000899678 0.002270046 6 13 0.001633966 -0.000365623 -0.001931559 7 8 0.001459228 -0.000924915 0.001221043 8 6 -0.000166954 0.000446175 0.000068995 9 6 -0.000299435 0.000313184 -0.000061485 10 6 -0.000210372 0.000029784 -0.000087216 11 6 0.000193439 0.000003258 -0.000170779 12 6 0.000745236 0.000203019 -0.000320182 13 6 -0.000200525 0.000886736 0.002218989 14 6 -0.000243719 -0.000065496 0.000199037 15 6 0.000286398 -0.000623401 -0.001028821 16 6 0.000794076 -0.000038153 -0.000098403 17 6 0.000700063 0.000971783 0.001921470 18 6 -0.000701989 -0.000040858 0.001496304 19 8 -0.000890863 -0.000802312 0.001891740 20 6 0.000216612 0.001742286 -0.003410250 21 7 -0.002289573 -0.000351809 -0.000815372 22 6 -0.000097362 -0.000008819 -0.000183077 23 1 0.000010187 0.000033839 0.000079029 24 1 -0.000049780 0.000046011 0.000028718 25 1 -0.000056723 0.000034297 -0.000007711 26 1 -0.000045568 -0.000009642 -0.000006766 27 1 0.000014513 -0.000009515 -0.000012846 28 1 0.000110428 0.000014258 -0.000036951 29 1 -0.000040158 0.000080703 0.000222435 30 1 -0.000068552 -0.000046883 -0.000063710 31 1 0.000032673 -0.000143890 -0.000249128 32 1 0.000110940 -0.000061655 -0.000092993 33 1 0.000115900 0.000067984 0.000190206 34 1 -0.000201748 -0.000038674 0.000122252 35 1 0.000033615 0.000039373 0.000245736 36 1 -0.000104220 -0.000002824 0.000193416 37 1 -0.000107578 0.000069060 -0.000065759 38 1 0.000061288 -0.000030425 0.000001843 39 1 0.000064254 0.000013418 -0.000104640 ------------------------------------------------------------------- Cartesian Forces: Max 0.003410250 RMS 0.000801916 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.889384 -1.385112 -0.630595 2 16 0 1.090006 0.009399 -1.487186 3 7 0 -0.454754 -0.105095 -1.149668 4 6 0 -0.896443 -0.560972 0.147394 5 6 0 -2.406332 -0.728511 0.180624 6 13 0 1.322696 2.558248 0.384105 7 8 0 1.803968 1.208247 -0.715156 8 6 0 1.700572 -2.646609 -1.186704 9 6 0 2.236749 -3.758612 -0.550432 10 6 0 2.942149 -3.607530 0.638824 11 6 0 3.119071 -2.343867 1.188530 12 6 0 2.597231 -1.223535 0.551560 13 6 0 -2.966558 -1.661752 1.045367 14 6 0 -4.346329 -1.779699 1.150658 15 6 0 -5.170858 -0.968712 0.381393 16 6 0 -4.611332 -0.065491 -0.515697 17 6 0 -3.230806 0.052694 -0.624466 18 6 0 2.918333 3.241681 1.243364 19 8 0 0.122723 3.603034 -0.245259 20 6 0 -0.413749 0.452484 1.138414 21 7 0 0.167265 1.319721 1.633548 22 6 0 -1.168312 3.399675 -0.735034 23 1 0 -0.427871 -1.507720 0.459718 24 1 0 1.141390 -2.757844 -2.109861 25 1 0 2.103662 -4.742661 -0.984407 26 1 0 3.360069 -4.476680 1.133435 27 1 0 3.671419 -2.224738 2.113364 28 1 0 2.754153 -0.231058 0.954342 29 1 0 -2.322853 -2.292511 1.651132 30 1 0 -4.775018 -2.502493 1.835161 31 1 0 -6.248005 -1.050265 0.471971 32 1 0 -5.252411 0.553842 -1.132491 33 1 0 -2.777626 0.744839 -1.323211 34 1 0 2.703985 3.969026 2.031056 35 1 0 3.538429 3.745814 0.494433 36 1 0 3.528783 2.444644 1.679182 37 1 0 -1.792300 2.826908 -0.031728 38 1 0 -1.163549 2.853048 -1.687660 39 1 0 -1.657012 4.366193 -0.897083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.821377 0.000000 3 N 2.720820 1.585342 0.000000 4 C 3.007541 2.634986 1.444051 0.000000 5 C 4.420676 3.943409 2.442740 1.519519 0.000000 6 Al 4.111063 3.170568 3.550378 3.835380 4.974920 7 O 2.596143 1.594682 2.648678 3.341609 4.720178 8 C 1.391503 2.741799 3.332581 3.588062 4.734485 9 C 2.400123 4.048510 4.577276 4.530867 5.592330 10 C 2.767468 4.586123 5.196605 4.925221 6.091383 11 C 2.395946 4.100540 4.821981 4.515200 5.844256 12 C 1.387316 2.819280 3.668746 3.578840 5.041654 13 C 5.144468 5.065795 3.681103 2.510667 1.390170 14 C 6.497129 6.301811 4.820805 3.793883 2.410301 15 C 7.144546 6.606565 5.033053 4.300190 2.782196 16 C 6.634298 5.783999 4.204834 3.805994 2.405511 17 C 5.318240 4.406311 2.829700 2.534089 1.392196 18 C 5.096830 4.609374 5.320266 5.496711 6.726358 19 O 5.305768 3.923293 3.860266 4.304860 5.033862 20 C 3.436652 3.058002 2.355398 1.497400 2.506490 21 N 3.925323 3.508186 3.187993 2.622429 3.595780 22 C 5.679313 4.142427 3.600625 4.066856 4.406023 23 H 2.563881 2.897591 2.134995 1.101561 2.144614 24 H 2.152235 2.836899 3.241407 3.751560 4.685172 25 H 3.382932 4.884911 5.299040 5.269547 6.149044 26 H 3.851300 5.669722 6.235077 5.867107 6.943198 27 H 3.377859 4.961756 5.671470 5.243903 6.550819 28 H 2.142823 2.964500 3.839246 3.753246 5.241822 29 H 4.875715 5.176430 4.014856 2.700759 2.148362 30 H 7.193243 7.193476 5.772470 4.654182 3.390455 31 H 8.218569 7.668610 6.089731 5.383677 3.866118 32 H 7.417323 6.375616 4.842728 4.674974 3.386572 33 H 5.176620 3.940347 2.479564 2.721520 2.137788 34 H 6.034464 5.537292 6.057483 6.085404 7.183752 35 H 5.505582 4.886961 5.786024 6.191682 7.447028 36 H 4.763374 4.680164 5.511091 5.564416 6.894938 37 H 5.626238 4.285370 3.411079 3.508899 3.614295 38 H 5.329145 3.633873 3.089083 3.885139 4.226412 39 H 6.762060 5.184205 4.636986 5.093756 5.261078 6 7 8 9 10 6 Al 0.000000 7 O 1.806239 0.000000 8 C 5.449841 3.884966 0.000000 9 C 6.450703 4.988399 1.388840 0.000000 10 C 6.379994 5.130344 2.407786 1.390951 0.000000 11 C 5.282499 4.239226 2.783079 2.409146 1.389360 12 C 3.994291 2.854365 2.418821 2.787642 2.410397 13 C 6.053377 5.839029 5.266326 5.832478 6.234112 14 C 7.179361 7.087682 6.540628 7.081436 7.531591 15 C 7.389567 7.388489 7.245055 7.970225 8.535252 16 C 6.550293 6.543567 6.852193 7.780525 8.422234 17 C 5.294280 5.166477 5.649854 6.665261 7.286873 18 C 1.936870 3.035204 6.485378 7.258537 6.875880 19 O 1.711027 2.963510 6.514135 7.665250 7.792496 20 C 2.831690 2.987503 4.413718 5.254586 5.291064 21 N 2.104775 2.864897 5.102609 5.902711 5.741712 22 C 2.857550 3.692858 6.707611 7.929034 8.239192 23 H 4.427448 3.706469 2.921993 3.631407 3.974709 24 H 5.874824 4.256065 1.085024 2.152479 3.394108 25 H 7.469003 5.964530 2.144024 1.083697 2.150921 26 H 7.362241 6.177147 3.389120 2.147761 1.083845 27 H 5.602124 4.824240 3.866866 3.392175 2.149003 28 H 3.186607 2.400349 3.395438 3.869844 3.396389 29 H 6.198810 5.906377 4.936259 5.271272 5.520353 30 H 8.055978 7.972250 7.147427 7.512241 7.887141 31 H 8.387169 8.446563 8.275228 8.965016 9.540775 32 H 7.039158 7.098937 7.654398 8.661615 9.359775 33 H 4.797501 4.644942 5.619147 6.783967 7.450404 34 H 2.571129 3.996700 7.424786 8.160808 7.707090 35 H 2.516338 3.303135 6.860540 7.687816 7.378893 36 H 2.560654 3.199456 6.121806 6.717210 6.168897 37 H 3.154092 4.002535 6.594961 7.737659 8.016648 38 H 3.249697 3.529489 6.220962 7.521260 8.000522 39 H 3.713323 4.688721 7.780530 9.016318 9.332285 11 12 13 14 15 11 C 0.000000 12 C 1.390393 0.000000 13 C 6.125411 5.602823 0.000000 14 C 7.486783 6.991513 1.388800 0.000000 15 C 8.441887 7.774130 2.404185 1.388999 0.000000 16 C 8.237386 7.378582 2.773130 2.405301 1.390557 17 C 7.025056 6.080939 2.407799 2.784443 2.412224 18 C 5.589423 4.529884 7.662559 8.831657 9.159990 19 O 6.811717 5.482142 6.239178 7.134061 7.022503 20 C 4.505875 3.495631 3.315944 4.521943 5.022247 21 N 4.725789 3.680161 4.365316 5.496554 5.941412 22 C 7.420918 6.099894 5.658760 6.362510 6.029062 23 H 3.716330 3.039808 2.609913 3.988193 4.774159 24 H 3.868073 3.399520 5.294536 6.457771 7.017964 25 H 3.392186 3.871311 6.270496 7.412155 8.308234 26 H 2.147093 3.391674 6.925156 8.164716 9.254628 27 H 1.083788 2.143716 6.746874 8.087592 9.097428 28 H 2.156844 1.082529 5.897602 7.270053 7.979863 29 H 5.461793 5.153542 1.085893 2.146603 3.387597 30 H 7.922117 7.591667 2.145028 1.083859 2.150027 31 H 9.483090 8.847291 3.386827 2.146873 1.084021 32 H 9.157815 8.222650 3.857077 3.388092 2.148642 33 H 7.114773 6.023151 3.381943 3.867059 3.401396 34 H 6.382380 5.400278 8.051851 9.139468 9.440117 35 H 6.143439 5.058018 8.477037 9.650457 9.904101 36 H 4.830987 3.949032 7.710620 8.952195 9.434989 37 H 7.235158 6.001191 4.763096 5.398326 5.098240 38 H 7.322652 5.981312 5.577069 6.296704 5.911460 39 H 8.496215 7.172322 6.467159 7.014104 6.514816 16 17 18 19 20 16 C 0.000000 17 C 1.389838 0.000000 18 C 8.409967 7.174283 0.000000 19 O 5.995205 4.898456 3.187791 0.000000 20 C 4.541374 3.347147 4.346655 3.482574 0.000000 21 N 5.419691 4.272103 3.378543 2.957265 1.155350 22 C 4.889772 3.932987 4.543092 1.395709 3.572829 23 H 4.531314 3.386266 5.862422 5.188444 2.074422 24 H 6.548582 5.405703 7.099010 6.706354 4.824516 25 H 8.196753 7.182030 8.329248 8.609360 6.150875 26 H 9.258589 8.188107 7.731773 8.812660 6.207930 27 H 8.954232 7.766797 5.586213 7.219368 4.980627 28 H 7.512576 6.196200 3.488610 4.802471 3.246031 29 H 3.859002 3.391565 7.633059 6.658423 3.382684 30 H 3.390030 3.868248 9.619429 8.098980 5.313945 31 H 2.150341 3.394434 10.150744 7.921729 6.061431 32 H 1.083970 2.143857 8.923578 6.243142 5.346020 33 H 2.161294 1.082904 6.727963 4.212278 3.425344 34 H 8.733678 7.590204 1.093359 3.460993 4.783633 35 H 9.053453 7.791894 1.095247 3.497796 5.184635 36 H 8.796575 7.531286 1.094465 4.080023 4.450246 37 H 4.067817 3.180707 4.897751 2.077326 2.984548 38 H 4.666752 3.639494 5.040208 2.073040 3.783068 39 H 5.339783 4.599719 5.174923 2.043219 4.583238 21 22 23 24 25 21 N 0.000000 22 C 3.423470 0.000000 23 H 3.118731 5.104724 0.000000 24 H 5.620370 6.718624 3.260081 0.000000 25 H 6.881555 8.778703 4.354194 2.476311 0.000000 26 H 6.636443 9.275472 4.859744 4.289045 2.476804 27 H 5.007246 7.947980 4.478039 4.951856 4.288820 28 H 3.091638 5.605527 3.464072 4.286606 4.953428 29 H 4.387393 6.279151 2.371987 5.134450 5.704677 30 H 6.251090 7.379012 4.666809 7.115637 7.764313 31 H 6.936986 6.860183 5.838097 8.011544 9.246901 32 H 6.132734 4.993657 5.482824 7.266581 9.065688 33 H 4.212516 3.159747 3.711362 5.314723 7.352171 34 H 3.689415 4.792713 6.501721 8.052308 9.238339 35 H 4.306769 4.876967 6.582731 7.404438 8.734971 36 H 3.545044 5.366863 5.723930 6.864573 7.796347 37 H 2.980713 1.100937 4.570797 6.641884 8.566475 38 H 3.892631 1.098327 4.916172 6.080551 8.298435 39 H 4.360398 1.095101 6.152605 7.749437 9.855025 26 27 28 29 30 26 H 0.000000 27 H 2.475569 0.000000 28 H 4.292379 2.481828 0.000000 29 H 6.110173 6.012450 5.523686 0.000000 30 H 8.400564 8.455581 7.913512 2.468009 0.000000 31 H 10.222180 10.122675 9.052217 4.282571 2.477286 32 H 10.228167 9.893979 8.311198 4.942933 4.286729 33 H 8.424409 7.887878 6.061369 4.275398 4.950763 34 H 8.518576 6.269404 4.336189 8.038675 9.892140 35 H 8.249215 6.187577 4.079474 8.494348 10.485814 36 H 6.944856 4.691694 2.878337 7.528816 9.667037 37 H 9.013707 7.744209 5.567201 5.414975 6.386266 38 H 9.063477 7.975501 5.642718 6.242459 7.357636 39 H 10.367763 8.994184 6.634822 7.160662 8.022841 31 32 33 34 35 31 H 0.000000 32 H 2.477632 0.000000 33 H 4.299838 2.489461 0.000000 34 H 10.380855 9.218230 7.189892 0.000000 35 H 10.898494 9.492863 7.225111 1.762761 0.000000 36 H 10.452623 9.412227 7.188497 1.768572 1.759763 37 H 5.927857 4.283792 2.640796 5.077016 5.434879 38 H 6.763990 4.723702 2.680040 5.480153 5.259958 39 H 7.231151 5.245602 3.814652 5.267830 5.414221 36 37 38 39 36 H 0.000000 37 H 5.602434 0.000000 38 H 5.789680 1.771475 0.000000 39 H 6.100980 1.771028 1.777112 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2880598 0.2199036 0.1466130 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2068.8398519510 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2068.8086888664 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46315459 A.U. after 9 cycles Convg = 0.5579D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13490752D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000381083 0.000419586 -0.000178596 2 16 -0.000548444 0.000623011 -0.000353877 3 7 -0.000331519 -0.002668640 -0.002085905 4 6 0.000073195 0.000141171 0.000030639 5 6 0.000031230 0.000861767 0.002228978 6 13 0.001639861 -0.000372391 -0.001948697 7 8 0.001409950 -0.000830320 0.001272256 8 6 -0.000173239 0.000433508 0.000074232 9 6 -0.000305692 0.000306157 -0.000061992 10 6 -0.000213025 0.000025598 -0.000086908 11 6 0.000198025 -0.000000580 -0.000171440 12 6 0.000745950 0.000194582 -0.000324937 13 6 -0.000194320 0.000873261 0.002163026 14 6 -0.000264400 -0.000052425 0.000189962 15 6 0.000263560 -0.000627086 -0.001037880 16 6 0.000774492 -0.000041390 -0.000103841 17 6 0.000717969 0.000935305 0.001873676 18 6 -0.000729419 -0.000039165 0.001564170 19 8 -0.000880978 -0.000783295 0.001872025 20 6 -0.000369614 0.000580549 -0.004542342 21 7 -0.002009615 0.000029299 -0.000497815 22 6 -0.000094808 0.000002891 -0.000221088 23 1 0.000005316 -0.000033395 0.000033726 24 1 -0.000045239 0.000038566 0.000024962 25 1 -0.000051216 0.000025368 -0.000005227 26 1 -0.000040753 -0.000007706 -0.000004743 27 1 0.000016278 -0.000007962 -0.000013104 28 1 0.000103543 0.000009955 -0.000037729 29 1 -0.000035059 0.000077420 0.000188166 30 1 -0.000056688 -0.000034600 -0.000051422 31 1 0.000025076 -0.000136784 -0.000222814 32 1 0.000084525 -0.000047605 -0.000078005 33 1 0.000093107 0.000064031 0.000160290 34 1 -0.000186693 -0.000041846 0.000101992 35 1 0.000045398 0.000043284 0.000219317 36 1 -0.000097367 -0.000001326 0.000175743 37 1 -0.000091864 0.000063740 -0.000052129 38 1 0.000052509 -0.000033716 0.000007304 39 1 0.000058881 0.000011183 -0.000099973 ------------------------------------------------------------------- Cartesian Forces: Max 0.004542342 RMS 0.000811150 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000043531 Magnitude of corrector gradient = 0.0088629428 Magnitude of analytic gradient = 0.0087739289 Magnitude of difference = 0.0013920165 Angle between gradients (degrees)= 9.0353 Pt 18 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.889422 -1.385110 -0.630609 2 16 0 1.090133 0.009265 -1.487300 3 7 0 -0.454804 -0.105367 -1.150001 4 6 0 -0.896338 -0.561179 0.146953 5 6 0 -2.406357 -0.728685 0.180471 6 13 0 1.322705 2.558265 0.384168 7 8 0 1.803817 1.208111 -0.715180 8 6 0 1.700535 -2.646577 -1.186721 9 6 0 2.236663 -3.758587 -0.550450 10 6 0 2.942086 -3.607500 0.638790 11 6 0 3.119134 -2.343834 1.188457 12 6 0 2.597354 -1.223486 0.551480 13 6 0 -2.966586 -1.661581 1.045620 14 6 0 -4.346350 -1.779607 1.150776 15 6 0 -5.170843 -0.968900 0.381159 16 6 0 -4.611348 -0.065385 -0.515643 17 6 0 -3.230838 0.052855 -0.624285 18 6 0 2.918230 3.241685 1.243633 19 8 0 0.122661 3.602971 -0.245150 20 6 0 -0.413805 0.452478 1.139252 21 7 0 0.167396 1.320383 1.633372 22 6 0 -1.168309 3.399662 -0.735086 23 1 0 -0.427751 -1.508164 0.458726 24 1 0 1.141374 -2.757838 -2.109889 25 1 0 2.103575 -4.742671 -0.984368 26 1 0 3.359986 -4.476642 1.133437 27 1 0 3.671504 -2.224714 2.113278 28 1 0 2.754135 -0.231000 0.954272 29 1 0 -2.322757 -2.292304 1.651245 30 1 0 -4.775002 -2.502247 1.835436 31 1 0 -6.247980 -1.050648 0.471665 32 1 0 -5.252565 0.554048 -1.132216 33 1 0 -2.777818 0.744952 -1.323196 34 1 0 2.703491 3.968928 2.031247 35 1 0 3.538712 3.745967 0.495041 36 1 0 3.528573 2.444635 1.679557 37 1 0 -1.792261 2.826978 -0.031693 38 1 0 -1.163571 2.852923 -1.687636 39 1 0 -1.656983 4.366170 -0.897198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.821280 0.000000 3 N 2.720828 1.585478 0.000000 4 C 3.007311 2.634816 1.443886 0.000000 5 C 4.420685 3.943535 2.442793 1.519651 0.000000 6 Al 4.111100 3.170787 3.550796 3.835539 4.975082 7 O 2.596011 1.594599 2.648709 3.341332 4.720056 8 C 1.391488 2.741611 3.332354 3.587662 4.734351 9 C 2.400083 4.048324 4.577059 4.530506 5.592154 10 C 2.767399 4.585954 5.196496 4.924984 6.091262 11 C 2.395902 4.100438 4.822048 4.515152 5.844295 12 C 1.387308 2.819222 3.668909 3.578851 5.041785 13 C 5.144608 5.066002 3.681250 2.510859 1.390193 14 C 6.497216 6.301972 4.820870 3.794050 2.410292 15 C 7.144525 6.606645 5.033007 4.300289 2.782151 16 C 6.634372 5.784166 4.204862 3.806067 2.405520 17 C 5.318349 4.406527 2.829801 2.534114 1.392194 18 C 5.096907 4.609607 5.320677 5.496855 6.726468 19 O 5.305749 3.923476 3.860569 4.304910 5.033918 20 C 3.437148 3.058928 2.356597 1.498331 2.506924 21 N 3.925643 3.508428 3.188583 2.623214 3.596360 22 C 5.679319 4.142605 3.600898 4.066967 4.406161 23 H 2.563412 2.897167 2.134613 1.101615 2.144736 24 H 2.152261 2.836741 3.241106 3.751122 4.685041 25 H 3.382931 4.884762 5.298804 5.269178 6.148855 26 H 3.851232 5.669555 6.234962 5.866881 6.943057 27 H 3.377820 4.961682 5.671599 5.243945 6.550896 28 H 2.142789 2.964439 3.839406 3.753230 5.241863 29 H 4.875685 5.176437 4.014838 2.700807 2.148272 30 H 7.193324 7.193613 5.772519 4.654326 3.390415 31 H 8.218527 7.668694 6.089684 5.383781 3.866074 32 H 7.417541 6.375946 4.842898 4.675117 3.386658 33 H 5.176868 3.940711 2.479805 2.721632 2.137897 34 H 6.034393 5.537330 6.057643 6.085327 7.183556 35 H 5.505923 4.887551 5.786804 6.192119 7.447503 36 H 4.763468 4.680385 5.511461 5.564497 6.894970 37 H 5.626293 4.285615 3.411459 3.509160 3.614536 38 H 5.329070 3.633966 3.089156 3.885000 4.226377 39 H 6.762047 5.184351 4.637218 5.093879 5.261224 6 7 8 9 10 6 Al 0.000000 7 O 1.806364 0.000000 8 C 5.449847 3.884796 0.000000 9 C 6.450694 4.988244 1.388827 0.000000 10 C 6.379960 5.130205 2.407761 1.390949 0.000000 11 C 5.282482 4.239128 2.783082 2.409165 1.389364 12 C 3.994292 2.854259 2.418845 2.787666 2.410391 13 C 6.053317 5.838861 5.266458 5.832553 6.234141 14 C 7.179347 7.087511 6.540669 7.081427 7.531575 15 C 7.389660 7.388316 7.244907 7.970031 8.535115 16 C 6.550282 6.543389 6.852209 7.780502 8.422212 17 C 5.294224 5.166296 5.649930 6.665291 7.286875 18 C 1.936864 3.035505 6.485448 7.258586 6.875881 19 O 1.711011 2.963539 6.514069 7.665165 7.792394 20 C 2.831953 2.987933 4.414151 5.254821 5.291114 21 N 2.104187 2.864642 5.102961 5.903125 5.742137 22 C 2.857592 3.692806 6.707551 7.928962 8.239126 23 H 4.427810 3.706225 2.921144 3.630695 3.974347 24 H 5.874875 4.255913 1.085025 2.152442 3.394072 25 H 7.469024 5.964405 2.144061 1.083706 2.150896 26 H 7.362190 6.177011 3.389107 2.147774 1.083847 27 H 5.602104 4.824181 3.866869 3.392194 2.149014 28 H 3.186536 2.400253 3.395428 3.869862 3.396411 29 H 6.198621 5.906055 4.936237 5.271220 5.520269 30 H 8.055867 7.972029 7.147506 7.512276 7.887141 31 H 8.387324 8.446421 8.275030 8.964755 9.540584 32 H 7.039211 7.098890 7.654578 8.661744 9.359874 33 H 4.797654 4.644951 5.619318 6.784100 7.450538 34 H 2.570876 3.996796 7.424697 8.160733 7.707017 35 H 2.516667 3.303817 6.860891 7.688088 7.379031 36 H 2.560624 3.199772 6.121904 6.717285 6.168914 37 H 3.154071 4.002456 6.594961 7.737636 8.016614 38 H 3.249733 3.529371 6.220813 7.521094 8.000359 39 H 3.713349 4.688667 7.780448 9.016229 9.332208 11 12 13 14 15 11 C 0.000000 12 C 1.390386 0.000000 13 C 6.125509 5.602993 0.000000 14 C 7.486870 6.991670 1.388790 0.000000 15 C 8.441913 7.774233 2.404177 1.389009 0.000000 16 C 8.237453 7.378708 2.773198 2.405356 1.390549 17 C 7.025118 6.081059 2.407842 2.784444 2.412161 18 C 5.589403 4.529878 7.662394 8.831541 9.160021 19 O 6.811649 5.482099 6.238994 7.133920 7.022496 20 C 4.505934 3.495914 3.315826 4.521863 5.022393 21 N 4.726224 3.680551 4.365708 5.496976 5.941856 22 C 7.420911 6.099915 5.658701 6.362488 6.029147 23 H 3.716348 3.039886 2.610299 3.988488 4.774279 24 H 3.868077 3.399558 5.294748 6.457863 7.017813 25 H 3.392189 3.871344 6.270606 7.412161 8.308018 26 H 2.147069 3.391652 6.925157 8.164675 9.254470 27 H 1.083788 2.143704 6.746944 8.087677 9.097494 28 H 2.156881 1.082521 5.897589 7.270054 7.979864 29 H 5.461777 5.153576 1.085868 2.146685 3.387641 30 H 7.922188 7.591798 2.144970 1.083840 2.150062 31 H 9.483087 8.847382 3.386770 2.146805 1.084020 32 H 9.157979 8.222876 3.857160 3.388101 2.148570 33 H 7.114987 6.023423 3.382059 3.867070 3.401277 34 H 6.382320 5.400198 8.051327 9.138990 9.439813 35 H 6.143496 5.058142 8.477241 9.650708 9.904508 36 H 4.830968 3.949030 7.710381 8.951997 9.434929 37 H 7.235182 6.001256 4.763067 5.398355 5.098427 38 H 7.322551 5.981246 5.576944 6.296587 5.911386 39 H 8.496199 7.172329 6.467101 7.014091 6.514936 16 17 18 19 20 16 C 0.000000 17 C 1.389818 0.000000 18 C 8.409894 7.174175 0.000000 19 O 5.995068 4.898266 3.187822 0.000000 20 C 4.541610 3.347451 4.346611 3.482810 0.000000 21 N 5.419872 4.272193 3.377926 2.956527 1.155512 22 C 4.889706 3.932863 4.543136 1.395699 3.573277 23 H 4.531389 3.386294 5.862826 5.188650 2.075434 24 H 6.548644 5.405854 7.099127 6.706334 4.825104 25 H 8.196761 7.182109 8.329321 8.609309 6.151141 26 H 9.258554 8.188094 7.731744 8.812543 6.207879 27 H 8.954304 7.766845 5.586163 7.219306 4.980546 28 H 7.512550 6.196152 3.488581 4.802354 3.246106 29 H 3.859044 3.391522 7.632767 6.658127 3.382317 30 H 3.390081 3.868232 9.619189 8.098742 5.313672 31 H 2.150369 3.394404 10.150836 7.921809 6.061572 32 H 1.083983 2.143961 8.923561 6.243066 5.346352 33 H 2.161162 1.082914 6.728094 4.212272 3.426039 34 H 8.733224 7.589712 1.093311 3.460721 4.783159 35 H 9.053804 7.792224 1.095303 3.498248 5.185023 36 H 8.796443 7.531130 1.094458 4.080010 4.450052 37 H 4.067828 3.180633 4.897669 2.077174 2.984879 38 H 4.666611 3.639325 5.040295 2.073096 3.783593 39 H 5.339714 4.599585 5.174959 2.043226 4.583623 21 22 23 24 25 21 N 0.000000 22 C 3.423025 0.000000 23 H 3.120044 5.104935 0.000000 24 H 5.620723 6.718595 3.259084 0.000000 25 H 6.882004 8.778664 4.353409 2.476326 0.000000 26 H 6.636872 9.275397 4.859429 4.289020 2.476779 27 H 5.007674 7.947991 4.478267 4.951860 4.288813 28 H 3.091793 5.605461 3.464262 4.286606 4.953456 29 H 4.387789 6.278997 2.372346 5.134497 5.704662 30 H 6.251450 7.378912 4.667132 7.115787 7.764381 31 H 6.937464 6.860362 5.838198 8.011334 9.246596 32 H 6.132840 4.993634 5.482941 7.266835 9.065864 33 H 4.212683 3.159727 3.711413 5.314931 7.352333 34 H 3.688478 4.792442 6.502002 8.052241 9.238278 35 H 4.306394 4.877416 6.583315 7.404887 8.735287 36 H 3.544515 5.366869 5.724294 6.864717 7.796440 37 H 2.980356 1.100929 4.571198 6.641934 8.566488 38 H 3.892203 1.098315 4.916033 6.080437 8.298306 39 H 4.359926 1.095090 6.152832 7.749381 9.854967 26 27 28 29 30 26 H 0.000000 27 H 2.475543 0.000000 28 H 4.292392 2.481885 0.000000 29 H 6.110076 6.012421 5.523547 0.000000 30 H 8.400540 8.455630 7.913464 2.468098 0.000000 31 H 10.221956 10.122721 9.052227 4.282581 2.477231 32 H 10.228248 9.894127 8.311256 4.942990 4.286719 33 H 8.424531 7.888093 6.061505 4.275430 4.950758 34 H 8.518491 6.269368 4.336108 8.038072 9.891527 35 H 8.249290 6.187516 4.079549 8.494371 10.485927 36 H 6.944835 4.691626 2.878335 7.528443 9.666710 37 H 9.013659 7.744238 5.567142 5.414865 6.386200 38 H 9.063308 7.975418 5.642577 6.242212 7.357467 39 H 10.367680 8.994192 6.634747 7.160524 8.022748 31 32 33 34 35 31 H 0.000000 32 H 2.477566 0.000000 33 H 4.299737 2.489436 0.000000 34 H 10.380620 9.217794 7.189649 0.000000 35 H 10.898964 9.493306 7.225692 1.762735 0.000000 36 H 10.452607 9.412161 7.188603 1.768591 1.759730 37 H 5.928136 4.283815 2.640859 5.076569 5.435187 38 H 6.763998 4.723685 2.679954 5.479938 5.260519 39 H 7.231388 5.245543 3.814573 5.267573 5.414631 36 37 38 39 36 H 0.000000 37 H 5.602306 0.000000 38 H 5.789724 1.771460 0.000000 39 H 6.100980 1.771020 1.777122 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2880514 0.2198988 0.1466127 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2068.8087582661 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2068.7775954182 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46315312 A.U. after 8 cycles Convg = 0.6257D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13467492D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000387313 0.000415039 -0.000189544 2 16 -0.000618622 0.000634859 -0.000356511 3 7 -0.000274438 -0.002586818 -0.002014622 4 6 0.000056983 0.000179161 0.000212858 5 6 0.000089542 0.000941634 0.002264947 6 13 0.001643029 -0.000380049 -0.001982021 7 8 0.001411805 -0.000786971 0.001291448 8 6 -0.000166774 0.000413799 0.000069938 9 6 -0.000297010 0.000289583 -0.000051487 10 6 -0.000201851 0.000026633 -0.000080258 11 6 0.000199231 0.000000656 -0.000168058 12 6 0.000722932 0.000183942 -0.000323234 13 6 -0.000166315 0.000866465 0.002080098 14 6 -0.000247445 -0.000048401 0.000178278 15 6 0.000253146 -0.000609425 -0.000978194 16 6 0.000741358 -0.000063378 -0.000087272 17 6 0.000714666 0.000907612 0.001805076 18 6 -0.000694098 -0.000038093 0.001502362 19 8 -0.000863741 -0.000761361 0.001842964 20 6 -0.000204429 0.000686158 -0.004720146 21 7 -0.002230918 -0.000314744 -0.000594478 22 6 -0.000095937 -0.000010332 -0.000185544 23 1 -0.000013703 0.000036749 0.000095777 24 1 -0.000048100 0.000045628 0.000026890 25 1 -0.000054830 0.000033197 -0.000006600 26 1 -0.000043101 -0.000009007 -0.000007337 27 1 0.000016951 -0.000010414 -0.000012872 28 1 0.000116329 0.000012097 -0.000036785 29 1 -0.000039144 0.000069409 0.000214711 30 1 -0.000069850 -0.000045760 -0.000050944 31 1 0.000021899 -0.000132114 -0.000230987 32 1 0.000104650 -0.000052406 -0.000086734 33 1 0.000112244 0.000064626 0.000182157 34 1 -0.000185654 -0.000024504 0.000133314 35 1 0.000012483 0.000025683 0.000236504 36 1 -0.000098453 -0.000003742 0.000188831 37 1 -0.000109579 0.000061334 -0.000058880 38 1 0.000061086 -0.000034484 0.000000227 39 1 0.000058345 0.000017739 -0.000103875 ------------------------------------------------------------------- Cartesian Forces: Max 0.004720146 RMS 0.000818175 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000006958 Magnitude of corrector gradient = 0.0085043001 Magnitude of analytic gradient = 0.0088499146 Magnitude of difference = 0.0006473028 Angle between gradients (degrees)= 3.6153 Pt 18 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.889361 -1.385150 -0.630593 2 16 0 1.089971 0.009350 -1.487220 3 7 0 -0.454622 -0.104923 -1.149642 4 6 0 -0.896095 -0.560346 0.148068 5 6 0 -2.406291 -0.728590 0.180384 6 13 0 1.322677 2.558271 0.384132 7 8 0 1.803871 1.208313 -0.715181 8 6 0 1.700594 -2.646653 -1.186723 9 6 0 2.236766 -3.758643 -0.550423 10 6 0 2.942164 -3.607517 0.638828 11 6 0 3.119070 -2.343850 1.188530 12 6 0 2.597164 -1.223551 0.551576 13 6 0 -2.966541 -1.661788 1.045170 14 6 0 -4.346288 -1.779658 1.150690 15 6 0 -5.170878 -0.968694 0.381490 16 6 0 -4.611445 -0.065459 -0.515645 17 6 0 -3.230921 0.052632 -0.624647 18 6 0 2.918403 3.241684 1.243226 19 8 0 0.122771 3.603056 -0.245338 20 6 0 -0.413730 0.452038 1.138112 21 7 0 0.167106 1.319481 1.633613 22 6 0 -1.168310 3.399648 -0.734979 23 1 0 -0.427829 -1.507817 0.459035 24 1 0 1.141552 -2.757929 -2.109959 25 1 0 2.103775 -4.742717 -0.984380 26 1 0 3.360146 -4.476633 1.133445 27 1 0 3.671389 -2.224701 2.113377 28 1 0 2.753740 -0.231065 0.954468 29 1 0 -2.322700 -2.292662 1.650654 30 1 0 -4.774833 -2.502241 1.835481 31 1 0 -6.247981 -1.050010 0.472500 32 1 0 -5.252668 0.554088 -1.132072 33 1 0 -2.777982 0.744660 -1.323668 34 1 0 2.704350 3.969113 2.030871 35 1 0 3.538350 3.745732 0.494071 36 1 0 3.528995 2.444634 1.678804 37 1 0 -1.791987 2.826647 -0.031622 38 1 0 -1.163718 2.853184 -1.687679 39 1 0 -1.657193 4.366111 -0.896665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.821391 0.000000 3 N 2.720781 1.585176 0.000000 4 C 3.007554 2.634991 1.444423 0.000000 5 C 4.420563 3.943260 2.442732 1.519882 0.000000 6 Al 4.111127 3.170663 3.550190 3.834637 4.974954 7 O 2.596250 1.594744 2.648421 3.341133 4.720073 8 C 1.391511 2.741808 3.332675 3.588473 4.734390 9 C 2.400122 4.048518 4.577368 4.531204 5.592251 10 C 2.767442 4.586112 5.196628 4.925274 6.091334 11 C 2.395933 4.100540 4.821941 4.514974 5.844230 12 C 1.387308 2.819284 3.668633 3.578480 5.041560 13 C 5.144366 5.065668 3.681136 2.510919 1.390177 14 C 6.497071 6.301748 4.820926 3.794180 2.410358 15 C 7.144559 6.606578 5.033243 4.300582 2.782272 16 C 6.634401 5.784089 4.205078 3.806475 2.405599 17 C 5.318322 4.406360 2.829890 2.534609 1.392264 18 C 5.096835 4.609391 5.320046 5.495926 6.726446 19 O 5.305795 3.923323 3.860085 4.304274 5.033940 20 C 3.436249 3.057688 2.354930 1.495923 2.506277 21 N 3.925280 3.508235 3.187786 2.621257 3.595669 22 C 5.679309 4.142441 3.600460 4.066377 4.406000 23 H 2.563534 2.897140 2.134636 1.101669 2.144563 24 H 2.152269 2.836952 3.241669 3.752340 4.685197 25 H 3.382956 4.884955 5.299230 5.270093 6.149031 26 H 3.851273 5.669711 6.235126 5.867185 6.943194 27 H 3.377845 4.961753 5.671394 5.243513 6.550801 28 H 2.142774 2.964416 3.838851 3.752333 5.241436 29 H 4.875359 5.176083 4.014670 2.700719 2.148255 30 H 7.193115 7.193355 5.772549 4.654345 3.390454 31 H 8.218606 7.668656 6.089955 5.384024 3.866165 32 H 7.417594 6.375887 4.843124 4.675516 3.386690 33 H 5.176923 3.940620 2.479935 2.722231 2.137941 34 H 6.034545 5.537410 6.057437 6.084748 7.184106 35 H 5.505450 4.886780 5.785599 6.190826 7.446926 36 H 4.763293 4.680080 5.510857 5.563675 6.895087 37 H 5.625862 4.285044 3.410662 3.508081 3.614143 38 H 5.329372 3.634101 3.089126 3.885071 4.226435 39 H 6.762089 5.184306 4.636844 5.093203 5.260909 6 7 8 9 10 6 Al 0.000000 7 O 1.806218 0.000000 8 C 5.449921 3.885071 0.000000 9 C 6.450764 4.988506 1.388841 0.000000 10 C 6.380012 5.130426 2.407777 1.390950 0.000000 11 C 5.282506 4.239307 2.783090 2.409161 1.389361 12 C 3.994312 2.854461 2.418831 2.787648 2.410381 13 C 6.053367 5.838933 5.266257 5.832420 6.234081 14 C 7.179303 7.087587 6.540639 7.081438 7.531574 15 C 7.389569 7.388448 7.245134 7.970286 8.535283 16 C 6.550370 6.543591 6.852353 7.780668 8.422350 17 C 5.294441 5.166519 5.649948 6.665353 7.286977 18 C 1.936863 3.035151 6.485386 7.258539 6.875858 19 O 1.711018 2.963384 6.514184 7.665289 7.792502 20 C 2.831926 2.987373 4.413288 5.254152 5.290680 21 N 2.105029 2.864994 5.102558 5.902614 5.741590 22 C 2.857506 3.692723 6.707640 7.929044 8.239157 23 H 4.427522 3.706296 2.921584 3.631155 3.974659 24 H 5.874970 4.256189 1.085023 2.152458 3.394088 25 H 7.469093 5.964659 2.144057 1.083701 2.150902 26 H 7.362243 6.177218 3.389118 2.147767 1.083844 27 H 5.602102 4.824308 3.866877 3.392190 2.149011 28 H 3.186475 2.400372 3.395420 3.869853 3.396404 29 H 6.198741 5.906148 4.935880 5.270917 5.520093 30 H 8.055732 7.972041 7.147429 7.512230 7.887056 31 H 8.387035 8.446474 8.275394 8.965155 9.540822 32 H 7.039231 7.099052 7.654775 8.661962 9.360038 33 H 4.798037 4.645277 5.619377 6.784198 7.450698 34 H 2.571235 3.996710 7.424877 8.160878 7.707118 35 H 2.516219 3.302908 6.860393 7.687700 7.378798 36 H 2.560650 3.199329 6.121723 6.717139 6.168829 37 H 3.153729 4.002056 6.594649 7.737315 8.016243 38 H 3.249851 3.529580 6.221209 7.521496 8.000722 39 H 3.713267 4.688666 7.780599 9.016342 9.332233 11 12 13 14 15 11 C 0.000000 12 C 1.390383 0.000000 13 C 6.125391 5.602722 0.000000 14 C 7.486742 6.991403 1.388787 0.000000 15 C 8.441895 7.774082 2.404153 1.388985 0.000000 16 C 8.237483 7.378630 2.773106 2.405298 1.390558 17 C 7.025178 6.081013 2.407784 2.784449 2.412230 18 C 5.589405 4.529890 7.662626 8.831658 9.160040 19 O 6.811716 5.482137 6.239218 7.134072 7.022573 20 C 4.505575 3.495297 3.315682 4.521686 5.022093 21 N 4.725694 3.680081 4.365085 5.496235 5.941180 22 C 7.420868 6.099835 5.658683 6.362429 6.029051 23 H 3.716397 3.039729 2.610042 3.988308 4.774220 24 H 3.868083 3.399543 5.294600 6.457959 7.018222 25 H 3.392186 3.871321 6.270510 7.412257 8.308395 26 H 2.147072 3.391645 6.925180 8.164747 9.254698 27 H 1.083787 2.143708 6.746855 8.087519 9.097399 28 H 2.156875 1.082527 5.897186 7.269597 7.979471 29 H 5.461597 5.153254 1.085884 2.146636 3.387593 30 H 7.921953 7.591430 2.144965 1.083843 2.150048 31 H 9.483057 8.847201 3.386750 2.146804 1.083996 32 H 9.158014 8.222805 3.857054 3.388052 2.148586 33 H 7.115142 6.023502 3.382002 3.867067 3.401337 34 H 6.382401 5.400330 8.052184 9.139726 9.440425 35 H 6.143376 5.057955 8.476944 9.650316 9.903996 36 H 4.830940 3.948991 7.710783 8.952297 9.435126 37 H 7.234728 6.000739 4.762888 5.398181 5.098253 38 H 7.322842 5.981493 5.577060 6.296690 5.911475 39 H 8.496135 7.172257 6.466891 7.013799 6.514584 16 17 18 19 20 16 C 0.000000 17 C 1.389846 0.000000 18 C 8.410079 7.174482 0.000000 19 O 5.995320 4.898636 3.187785 0.000000 20 C 4.541313 3.347150 4.346985 3.482912 0.000000 21 N 5.419586 4.272146 3.378891 2.957555 1.155572 22 C 4.889811 3.933071 4.543068 1.395712 3.572991 23 H 4.531339 3.386251 5.862592 5.188480 2.074218 24 H 6.548908 5.405916 7.099043 6.706478 4.824185 25 H 8.196989 7.182184 8.329256 8.609441 6.150470 26 H 9.258737 8.188242 7.731728 8.812662 6.207573 27 H 8.954296 7.766911 5.586190 7.219347 4.980388 28 H 7.512296 6.195987 3.488622 4.802293 3.245492 29 H 3.858968 3.391499 7.633096 6.658423 3.382343 30 H 3.390044 3.868239 9.619217 8.098826 5.313503 31 H 2.150354 3.394438 10.150629 7.921666 6.061162 32 H 1.083968 2.143921 8.923654 6.243224 5.345977 33 H 2.161199 1.082906 6.728512 4.212788 3.425737 34 H 8.734036 7.590655 1.093324 3.461167 4.784272 35 H 9.053389 7.791889 1.095277 3.497608 5.184799 36 H 8.796756 7.531535 1.094459 4.080028 4.450602 37 H 4.067911 3.180781 4.897475 2.077205 2.984399 38 H 4.666793 3.639567 5.040322 2.073092 3.783263 39 H 5.339625 4.599642 5.174896 2.043221 4.583283 21 22 23 24 25 21 N 0.000000 22 C 3.423544 0.000000 23 H 3.118845 5.104625 0.000000 24 H 5.620422 6.718763 3.259673 0.000000 25 H 6.881484 8.778772 4.353969 2.476325 0.000000 26 H 6.636310 9.275437 4.859779 4.289030 2.476783 27 H 5.007135 7.947900 4.478209 4.951866 4.288813 28 H 3.091295 5.605246 3.463803 4.286595 4.953442 29 H 4.387140 6.279033 2.372019 5.134172 5.704371 30 H 6.250526 7.378792 4.666897 7.115862 7.764445 31 H 6.936571 6.860067 5.838145 8.011946 9.247184 32 H 6.132600 4.993683 5.482895 7.267170 9.066157 33 H 4.213011 3.160152 3.711455 5.314990 7.352412 34 H 3.689983 4.792882 6.502152 8.052447 9.238421 35 H 4.307033 4.876780 6.582673 7.404270 8.734849 36 H 3.545463 5.366849 5.724173 6.864493 7.796269 37 H 2.980369 1.100915 4.570476 6.641733 8.566211 38 H 3.892854 1.098309 4.916121 6.080886 8.298725 39 H 4.360313 1.095080 6.152422 7.749645 9.855116 26 27 28 29 30 26 H 0.000000 27 H 2.475548 0.000000 28 H 4.292390 2.481881 0.000000 29 H 6.109990 6.012307 5.523142 0.000000 30 H 8.400534 8.455349 7.912890 2.468004 0.000000 31 H 10.222265 10.122563 9.051737 4.282530 2.477269 32 H 10.228455 9.894109 8.310997 4.942900 4.286705 33 H 8.424721 7.888267 6.061508 4.275417 4.950758 34 H 8.518572 6.269394 4.336195 8.039007 9.892158 35 H 8.249111 6.187561 4.079521 8.494221 10.485493 36 H 6.944772 4.691675 2.878376 7.528950 9.666937 37 H 9.013310 7.743746 5.566472 5.414705 6.385961 38 H 9.063681 7.975663 5.642695 6.242390 7.357539 39 H 10.367698 8.994050 6.634535 7.160377 8.022379 31 32 33 34 35 31 H 0.000000 32 H 2.477585 0.000000 33 H 4.299762 2.489397 0.000000 34 H 10.380962 9.218500 7.190688 0.000000 35 H 10.898251 9.492782 7.225417 1.762728 0.000000 36 H 10.452606 9.412374 7.189068 1.768623 1.759698 37 H 5.927773 4.283903 2.641257 5.077023 5.434479 38 H 6.763950 4.723775 2.680340 5.480408 5.259859 39 H 7.230790 5.245415 3.814893 5.267935 5.414119 36 37 38 39 36 H 0.000000 37 H 5.602172 0.000000 38 H 5.789791 1.771426 0.000000 39 H 6.100956 1.770994 1.777124 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2880631 0.2199041 0.1466134 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2068.8518904515 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2068.8207272058 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46314822 A.U. after 9 cycles Convg = 0.4305D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13496577D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000383981 0.000423263 -0.000187360 2 16 -0.000479712 0.000685978 -0.000348387 3 7 -0.000401145 -0.002633758 -0.002007158 4 6 -0.000263217 -0.000444247 -0.000544747 5 6 0.000082613 0.000968694 0.002318811 6 13 0.001642801 -0.000386883 -0.001975027 7 8 0.001439729 -0.000855145 0.001258609 8 6 -0.000164520 0.000433355 0.000072281 9 6 -0.000297765 0.000305511 -0.000058873 10 6 -0.000204274 0.000025573 -0.000083778 11 6 0.000194007 -0.000002292 -0.000165549 12 6 0.000727884 0.000196482 -0.000318763 13 6 -0.000144253 0.000873538 0.002144135 14 6 -0.000258045 -0.000060146 0.000176399 15 6 0.000271784 -0.000604248 -0.001000108 16 6 0.000777832 -0.000065919 -0.000093859 17 6 0.000758932 0.000921488 0.001870322 18 6 -0.000710208 -0.000042826 0.001533532 19 8 -0.000880006 -0.000778354 0.001870119 20 6 0.000065856 0.001332207 -0.004038316 21 7 -0.002278956 -0.000374793 -0.000701318 22 6 -0.000092414 -0.000006303 -0.000191494 23 1 -0.000006430 0.000062575 0.000123272 24 1 -0.000050582 0.000043614 0.000026474 25 1 -0.000055321 0.000029342 -0.000006654 26 1 -0.000042601 -0.000010256 -0.000005497 27 1 0.000016537 -0.000009651 -0.000012547 28 1 0.000119149 0.000010961 -0.000039172 29 1 -0.000043873 0.000081773 0.000216048 30 1 -0.000067494 -0.000049689 -0.000057564 31 1 0.000006833 -0.000139522 -0.000233123 32 1 0.000095814 -0.000054026 -0.000096799 33 1 0.000111694 0.000074858 0.000183400 34 1 -0.000191221 -0.000034997 0.000121390 35 1 0.000032003 0.000038374 0.000225681 36 1 -0.000100743 -0.000002151 0.000186849 37 1 -0.000113905 0.000058679 -0.000052267 38 1 0.000062729 -0.000033828 -0.000002105 39 1 0.000056506 0.000022771 -0.000106857 ------------------------------------------------------------------- Cartesian Forces: Max 0.004038316 RMS 0.000806647 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000023675 Magnitude of corrector gradient = 0.0088459994 Magnitude of analytic gradient = 0.0087252254 Magnitude of difference = 0.0012471837 Angle between gradients (degrees)= 8.1023 Pt 18 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.889369 -1.385130 -0.630583 2 16 0 1.090034 0.009353 -1.487211 3 7 0 -0.454739 -0.105044 -1.149678 4 6 0 -0.896340 -0.560898 0.147387 5 6 0 -2.406335 -0.728618 0.180458 6 13 0 1.322669 2.558263 0.384155 7 8 0 1.803883 1.208248 -0.715205 8 6 0 1.700572 -2.646617 -1.186711 9 6 0 2.236744 -3.758618 -0.550436 10 6 0 2.942141 -3.607522 0.638819 11 6 0 3.119075 -2.343858 1.188522 12 6 0 2.597223 -1.223533 0.551559 13 6 0 -2.966565 -1.661749 1.045336 14 6 0 -4.346324 -1.779671 1.150681 15 6 0 -5.170859 -0.968740 0.381367 16 6 0 -4.611375 -0.065455 -0.515683 17 6 0 -3.230859 0.052695 -0.624507 18 6 0 2.918336 3.241683 1.243357 19 8 0 0.122740 3.603034 -0.245290 20 6 0 -0.413768 0.452350 1.138760 21 7 0 0.167349 1.319853 1.633531 22 6 0 -1.168301 3.399674 -0.735042 23 1 0 -0.427812 -1.507842 0.459246 24 1 0 1.141406 -2.757867 -2.109877 25 1 0 2.103666 -4.742683 -0.984388 26 1 0 3.360061 -4.476664 1.133448 27 1 0 3.671431 -2.224723 2.113350 28 1 0 2.754074 -0.231042 0.954331 29 1 0 -2.322801 -2.292456 1.651070 30 1 0 -4.774970 -2.502410 1.835257 31 1 0 -6.247996 -1.050378 0.471938 32 1 0 -5.252525 0.553916 -1.132378 33 1 0 -2.777765 0.744855 -1.323301 34 1 0 2.703818 3.968968 2.031027 35 1 0 3.538595 3.745894 0.494580 36 1 0 3.528724 2.444637 1.679236 37 1 0 -1.792230 2.826931 -0.031674 38 1 0 -1.163591 2.853006 -1.687636 39 1 0 -1.657006 4.366183 -0.897086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.821354 0.000000 3 N 2.720831 1.585351 0.000000 4 C 3.007452 2.634915 1.444019 0.000000 5 C 4.420618 3.943389 2.442710 1.519641 0.000000 6 Al 4.111105 3.170657 3.550355 3.835261 4.974993 7 O 2.596166 1.594655 2.648561 3.341429 4.720127 8 C 1.391500 2.741758 3.332616 3.588035 4.734401 9 C 2.400112 4.048468 4.577310 4.530848 5.592252 10 C 2.767443 4.586076 5.196621 4.925176 6.091336 11 C 2.395930 4.100507 4.821992 4.515137 5.844257 12 C 1.387311 2.819257 3.668746 3.578746 5.041651 13 C 5.144446 5.065804 3.681126 2.510780 1.390181 14 C 6.497109 6.301830 4.820836 3.793995 2.410312 15 C 7.144525 6.606590 5.033076 4.300302 2.782196 16 C 6.634336 5.784075 4.204894 3.806128 2.405535 17 C 5.318281 4.406387 2.829757 2.534225 1.392214 18 C 5.096844 4.609408 5.320228 5.496592 6.726453 19 O 5.305771 3.923336 3.860212 4.304770 5.033954 20 C 3.436764 3.058331 2.355698 1.497454 2.506662 21 N 3.925366 3.508246 3.188036 2.622457 3.596040 22 C 5.679314 4.142476 3.600575 4.066789 4.406094 23 H 2.563613 2.897314 2.134760 1.101579 2.144636 24 H 2.152247 2.836875 3.241471 3.751576 4.685078 25 H 3.382937 4.884888 5.299099 5.269561 6.148958 26 H 3.851275 5.669676 6.235096 5.867068 6.943152 27 H 3.377844 4.961728 5.671478 5.243839 6.550850 28 H 2.142799 2.964447 3.839168 3.753064 5.241783 29 H 4.875608 5.176347 4.014799 2.700768 2.148317 30 H 7.193198 7.193471 5.772486 4.654261 3.390447 31 H 8.218535 7.668635 6.089755 5.383785 3.866115 32 H 7.417436 6.375775 4.842859 4.675143 3.386626 33 H 5.176759 3.940520 2.479703 2.721705 2.137844 34 H 6.034390 5.537224 6.057305 6.085140 7.183703 35 H 5.505756 4.887196 5.786193 6.191740 7.447290 36 H 4.763388 4.680193 5.511043 5.564260 6.894984 37 H 5.626218 4.285415 3.411055 3.508856 3.614424 38 H 5.329139 3.633917 3.089002 3.885032 4.226372 39 H 6.762056 5.184250 4.636930 5.093689 5.261141 6 7 8 9 10 6 Al 0.000000 7 O 1.806294 0.000000 8 C 5.449881 3.884968 0.000000 9 C 6.450734 4.988414 1.388838 0.000000 10 C 6.380004 5.130366 2.407777 1.390951 0.000000 11 C 5.282506 4.239264 2.783082 2.409156 1.389362 12 C 3.994307 2.854407 2.418829 2.787650 2.410392 13 C 6.053362 5.838969 5.266324 5.832476 6.234108 14 C 7.179326 7.087612 6.540638 7.081441 7.531585 15 C 7.389565 7.388422 7.245047 7.970210 8.535234 16 C 6.550304 6.543521 6.852251 7.780577 8.422275 17 C 5.294325 5.166445 5.649900 6.665304 7.286914 18 C 1.936864 3.035264 6.485388 7.258545 6.875874 19 O 1.711017 2.963454 6.514136 7.665249 7.792483 20 C 2.831874 2.987732 4.413824 5.254602 5.290995 21 N 2.104605 2.864832 5.102688 5.902794 5.741773 22 C 2.857535 3.692780 6.707613 7.929032 8.239177 23 H 4.427531 3.706338 2.921643 3.631158 3.974605 24 H 5.874886 4.256061 1.085025 2.152469 3.394097 25 H 7.469048 5.964554 2.144041 1.083701 2.150914 26 H 7.362241 6.177170 3.389116 2.147766 1.083845 27 H 5.602120 4.824287 3.866869 3.392184 2.149008 28 H 3.186572 2.400368 3.395428 3.869851 3.396401 29 H 6.198709 5.906243 4.936189 5.271215 5.520296 30 H 8.055887 7.972148 7.147429 7.512239 7.887113 31 H 8.387190 8.446505 8.275193 8.964966 9.540726 32 H 7.039209 7.098950 7.654537 8.661741 9.359876 33 H 4.797647 4.644999 5.619275 6.784091 7.450533 34 H 2.570963 3.996655 7.424710 8.160741 7.707026 35 H 2.516543 3.303400 6.860705 7.687950 7.378976 36 H 2.560629 3.199544 6.121819 6.717218 6.168888 37 H 3.153997 4.002422 6.594961 7.737648 8.016610 38 H 3.249720 3.529413 6.220950 7.521241 8.000491 39 H 3.713303 4.688645 7.780526 9.016310 9.332264 11 12 13 14 15 11 C 0.000000 12 C 1.390388 0.000000 13 C 6.125422 5.602820 0.000000 14 C 7.486783 6.991500 1.388790 0.000000 15 C 8.441887 7.774123 2.404168 1.388996 0.000000 16 C 8.237432 7.378620 2.773144 2.405318 1.390556 17 C 7.025112 6.080989 2.407809 2.784443 2.412201 18 C 5.589416 4.529884 7.662566 8.831640 9.160009 19 O 6.811708 5.482133 6.239187 7.134057 7.022535 20 C 4.505799 3.495633 3.315858 4.521842 5.022256 21 N 4.725833 3.680186 4.365472 5.496675 5.941552 22 C 7.420906 6.099882 5.658754 6.362499 6.029086 23 H 3.716338 3.039768 2.610069 3.988322 4.774222 24 H 3.868076 3.399533 5.294552 6.457809 7.017975 25 H 3.392191 3.871324 6.270501 7.412174 8.308227 26 H 2.147084 3.391663 6.925151 8.164707 9.254607 27 H 1.083788 2.143710 6.746894 8.087595 9.097436 28 H 2.156864 1.082528 5.897535 7.269970 7.979791 29 H 5.461740 5.153460 1.085881 2.146621 3.387595 30 H 7.922080 7.591616 2.144998 1.083851 2.150039 31 H 9.483069 8.847271 3.386790 2.146838 1.084016 32 H 9.157913 8.222744 3.857101 3.388096 2.148622 33 H 7.114923 6.023301 3.381986 3.867066 3.401353 34 H 6.382321 5.400209 8.051696 9.139276 9.439962 35 H 6.143503 5.058125 8.477207 9.650611 9.904302 36 H 4.830973 3.949028 7.710578 8.952124 9.434953 37 H 7.235113 6.001143 4.763115 5.398346 5.098319 38 H 7.322630 5.981295 5.576994 6.296629 5.911406 39 H 8.496197 7.172306 6.467141 7.014079 6.514831 16 17 18 19 20 16 C 0.000000 17 C 1.389830 0.000000 18 C 8.409989 7.174340 0.000000 19 O 5.995228 4.898503 3.187789 0.000000 20 C 4.541498 3.347363 4.346750 3.482850 0.000000 21 N 5.419815 4.272264 3.378401 2.957173 1.155447 22 C 4.889785 3.933018 4.543085 1.395707 3.573119 23 H 4.531353 3.386277 5.862552 5.188499 2.074678 24 H 6.548666 5.405764 7.099032 6.706372 4.824697 25 H 8.196823 7.182083 8.329264 8.609374 6.150902 26 H 9.258627 8.188145 7.731758 8.812643 6.207816 27 H 8.954279 7.766859 5.586201 7.219359 4.980501 28 H 7.512536 6.196181 3.488601 4.802411 3.245961 29 H 3.859005 3.391542 7.632983 6.658352 3.382429 30 H 3.390049 3.868240 9.619351 8.098931 5.313737 31 H 2.150348 3.394419 10.150788 7.921800 6.061440 32 H 1.083978 2.143896 8.923630 6.243197 5.346210 33 H 2.161243 1.082909 6.728109 4.212389 3.425754 34 H 8.733519 7.590089 1.093337 3.460852 4.783523 35 H 9.053675 7.792149 1.095270 3.497984 5.184937 36 H 8.796558 7.531306 1.094462 4.080001 4.450232 37 H 4.067891 3.180800 4.897668 2.077276 2.984747 38 H 4.666702 3.639448 5.040230 2.073053 3.783372 39 H 5.339774 4.599727 5.174915 2.043216 4.583493 21 22 23 24 25 21 N 0.000000 22 C 3.423412 0.000000 23 H 3.119138 5.104739 0.000000 24 H 5.620471 6.718648 3.259663 0.000000 25 H 6.881655 8.778720 4.353924 2.476321 0.000000 26 H 6.636498 9.275452 4.859674 4.289038 2.476797 27 H 5.007279 7.947967 4.478143 4.951859 4.288821 28 H 3.091559 5.605453 3.464062 4.286597 4.953440 29 H 4.387474 6.279072 2.372140 5.134400 5.704635 30 H 6.251152 7.378963 4.666943 7.115677 7.764332 31 H 6.937142 6.860252 5.838148 8.011526 9.246851 32 H 6.132858 4.993706 5.482880 7.266758 9.065838 33 H 4.212740 3.159824 3.711388 5.314854 7.352299 34 H 3.689104 4.792551 6.501773 8.052237 9.238278 35 H 4.306760 4.877163 6.582961 7.404635 8.735119 36 H 3.544865 5.366831 5.724041 6.864598 7.796362 37 H 2.980628 1.100931 4.570875 6.641922 8.566489 38 H 3.892571 1.098319 4.916042 6.080559 8.298435 39 H 4.360323 1.095094 6.152620 7.749456 9.855035 26 27 28 29 30 26 H 0.000000 27 H 2.475560 0.000000 28 H 4.292390 2.481861 0.000000 29 H 6.110125 6.012412 5.523544 0.000000 30 H 8.400533 8.455539 7.913385 2.468024 0.000000 31 H 10.222122 10.122664 9.052142 4.282553 2.477264 32 H 10.228262 9.894068 8.311207 4.942945 4.286729 33 H 8.424535 7.888035 6.061455 4.275410 4.950762 34 H 8.518509 6.269359 4.336114 8.038451 9.891882 35 H 8.249271 6.187594 4.079566 8.494416 10.485899 36 H 6.944835 4.691668 2.878338 7.528691 9.666900 37 H 9.013663 7.744155 5.567072 5.414910 6.386239 38 H 9.063443 7.975479 5.642645 6.242316 7.357535 39 H 10.367737 8.994165 6.634746 7.160577 8.022778 31 32 33 34 35 31 H 0.000000 32 H 2.477610 0.000000 33 H 4.299796 2.489447 0.000000 34 H 10.380730 9.218086 7.189867 0.000000 35 H 10.898720 9.493130 7.225465 1.762749 0.000000 36 H 10.452604 9.412244 7.188623 1.768562 1.759765 37 H 5.927984 4.283899 2.640951 5.076755 5.434992 38 H 6.763974 4.723718 2.680038 5.480026 5.260216 39 H 7.231220 5.245617 3.814680 5.267676 5.414404 36 37 38 39 36 H 0.000000 37 H 5.602313 0.000000 38 H 5.789681 1.771462 0.000000 39 H 6.100948 1.771023 1.777114 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2880567 0.2199023 0.1466127 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2068.8313684626 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2068.8002054378 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46314882 A.U. after 8 cycles Convg = 0.6785D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13488806D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000384302 0.000420883 -0.000184272 2 16 -0.000558590 0.000644054 -0.000351710 3 7 -0.000324642 -0.002636737 -0.002065642 4 6 -0.000010631 0.000041205 -0.000008146 5 6 0.000058896 0.000910700 0.002267729 6 13 0.001651287 -0.000381761 -0.001976567 7 8 0.001420972 -0.000824872 0.001279374 8 6 -0.000173054 0.000428333 0.000073856 9 6 -0.000303531 0.000301452 -0.000058053 10 6 -0.000210185 0.000025616 -0.000083993 11 6 0.000198612 -0.000001022 -0.000169481 12 6 0.000740443 0.000194124 -0.000325326 13 6 -0.000171719 0.000880344 0.002140436 14 6 -0.000261508 -0.000055553 0.000182385 15 6 0.000258060 -0.000626368 -0.001026559 16 6 0.000763409 -0.000054093 -0.000101502 17 6 0.000735465 0.000929351 0.001859627 18 6 -0.000718449 -0.000038343 0.001549003 19 8 -0.000880211 -0.000776390 0.001869027 20 6 -0.000233507 0.000766999 -0.004518803 21 7 -0.002134493 -0.000159308 -0.000563556 22 6 -0.000094886 -0.000000017 -0.000209425 23 1 0.000000422 -0.000006005 0.000072112 24 1 -0.000045652 0.000041085 0.000025232 25 1 -0.000051670 0.000029087 -0.000005818 26 1 -0.000041011 -0.000008198 -0.000006056 27 1 0.000016236 -0.000009076 -0.000012673 28 1 0.000107900 0.000009607 -0.000035724 29 1 -0.000035947 0.000071062 0.000198010 30 1 -0.000062328 -0.000038643 -0.000050758 31 1 0.000020751 -0.000131427 -0.000221826 32 1 0.000093555 -0.000050340 -0.000079186 33 1 0.000100404 0.000062835 0.000167928 34 1 -0.000183682 -0.000031077 0.000117497 35 1 0.000027829 0.000032950 0.000224806 36 1 -0.000096378 -0.000002489 0.000179681 37 1 -0.000099470 0.000062046 -0.000053172 38 1 0.000055640 -0.000034702 0.000003367 39 1 0.000057361 0.000014687 -0.000101825 ------------------------------------------------------------------- Cartesian Forces: Max 0.004518803 RMS 0.000813846 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000008931 Magnitude of corrector gradient = 0.0087035196 Magnitude of analytic gradient = 0.0088030923 Magnitude of difference = 0.0007154947 Angle between gradients (degrees)= 4.6391 Pt 18 Step number 5 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.889377 -1.385135 -0.630586 2 16 0 1.090057 0.009324 -1.487226 3 7 0 -0.454739 -0.105084 -1.149729 4 6 0 -0.896302 -0.560905 0.147372 5 6 0 -2.406348 -0.728660 0.180408 6 13 0 1.322662 2.558267 0.384178 7 8 0 1.803844 1.208232 -0.715213 8 6 0 1.700565 -2.646619 -1.186714 9 6 0 2.236730 -3.758618 -0.550436 10 6 0 2.942132 -3.607517 0.638815 11 6 0 3.119087 -2.343852 1.188509 12 6 0 2.597242 -1.223527 0.551545 13 6 0 -2.966572 -1.661731 1.045354 14 6 0 -4.346328 -1.779656 1.150702 15 6 0 -5.170863 -0.968765 0.381341 16 6 0 -4.611390 -0.065437 -0.515670 17 6 0 -3.230876 0.052714 -0.624499 18 6 0 2.918329 3.241686 1.243386 19 8 0 0.122735 3.603036 -0.245289 20 6 0 -0.413788 0.452331 1.138905 21 7 0 0.167404 1.319991 1.633515 22 6 0 -1.168303 3.399670 -0.735047 23 1 0 -0.427824 -1.508000 0.459001 24 1 0 1.141432 -2.757873 -2.109898 25 1 0 2.103674 -4.742687 -0.984387 26 1 0 3.360065 -4.476653 1.133440 27 1 0 3.671440 -2.224720 2.113339 28 1 0 2.754016 -0.231040 0.954353 29 1 0 -2.322774 -2.292500 1.650988 30 1 0 -4.774962 -2.502326 1.835349 31 1 0 -6.247987 -1.050333 0.472009 32 1 0 -5.252566 0.553996 -1.132268 33 1 0 -2.777818 0.744810 -1.323377 34 1 0 2.703904 3.969007 2.031039 35 1 0 3.538545 3.745857 0.494541 36 1 0 3.528761 2.444639 1.679201 37 1 0 -1.792182 2.826902 -0.031665 38 1 0 -1.163618 2.853010 -1.687642 39 1 0 -1.657036 4.366166 -0.897048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.821335 0.000000 3 N 2.720831 1.585367 0.000000 4 C 3.007421 2.634899 1.444030 0.000000 5 C 4.420624 3.943408 2.442721 1.519694 0.000000 6 Al 4.111123 3.170705 3.550418 3.835246 4.975030 7 O 2.596157 1.594640 2.648548 3.341360 4.720106 8 C 1.391500 2.741727 3.332583 3.587995 4.734377 9 C 2.400105 4.048435 4.577277 4.530805 5.592222 10 C 2.767428 4.586041 5.196601 4.925133 6.091322 11 C 2.395920 4.100483 4.821999 4.515110 5.844275 12 C 1.387309 2.819241 3.668766 3.578725 5.041681 13 C 5.144465 5.065829 3.681147 2.510818 1.390182 14 C 6.497126 6.301856 4.820854 3.794035 2.410308 15 C 7.144532 6.606611 5.033085 4.300344 2.782188 16 C 6.634363 5.784117 4.204920 3.806179 2.405535 17 C 5.318311 4.406431 2.829788 2.534275 1.392216 18 C 5.096860 4.609445 5.320288 5.496577 6.726496 19 O 5.305782 3.923376 3.860265 4.304768 5.033991 20 C 3.436851 3.058491 2.355893 1.497533 2.506741 21 N 3.925437 3.508299 3.188158 2.622568 3.596205 22 C 5.679320 4.142512 3.600617 4.066793 4.406123 23 H 2.563536 2.897246 2.134691 1.101622 2.144654 24 H 2.152254 2.836854 3.241446 3.751573 4.685077 25 H 3.382936 4.884862 5.299073 5.269538 6.148939 26 H 3.851260 5.669640 6.235079 5.867033 6.943144 27 H 3.377836 4.961709 5.671492 5.243812 6.550871 28 H 2.142794 2.964430 3.839159 3.752979 5.241753 29 H 4.875562 5.176310 4.014767 2.700759 2.148299 30 H 7.193217 7.193493 5.772502 4.654287 3.390436 31 H 8.218546 7.668661 6.089766 5.383815 3.866096 32 H 7.417497 6.375854 4.842915 4.675202 3.386632 33 H 5.176807 3.940588 2.479751 2.721782 2.137866 34 H 6.034446 5.537308 6.057436 6.085211 7.183842 35 H 5.505701 4.887143 5.786164 6.191655 7.447263 36 H 4.763387 4.680202 5.511098 5.564258 6.895050 37 H 5.626174 4.285405 3.411065 3.508831 3.614442 38 H 5.329167 3.633974 3.089043 3.885043 4.226387 39 H 6.762064 5.184293 4.636965 5.093678 5.261143 6 7 8 9 10 6 Al 0.000000 7 O 1.806320 0.000000 8 C 5.449895 3.884953 0.000000 9 C 6.450741 4.988401 1.388835 0.000000 10 C 6.380002 5.130354 2.407772 1.390950 0.000000 11 C 5.282505 4.239260 2.783084 2.409159 1.389362 12 C 3.994312 2.854401 2.418836 2.787655 2.410389 13 C 6.053352 5.838934 5.266337 5.832481 6.234112 14 C 7.179316 7.087575 6.540646 7.081441 7.531584 15 C 7.389576 7.388389 7.245034 7.970189 8.535221 16 C 6.550308 6.543492 6.852269 7.780588 8.422284 17 C 5.294331 5.166416 5.649920 6.665317 7.286926 18 C 1.936867 3.035312 6.485405 7.258556 6.875875 19 O 1.711022 2.963451 6.514140 7.665249 7.792478 20 C 2.831932 2.987814 4.413897 5.254637 5.290998 21 N 2.104470 2.864778 5.102772 5.902883 5.741854 22 C 2.857539 3.692757 6.707610 7.929024 8.239166 23 H 4.427677 3.706351 2.921451 3.630991 3.974533 24 H 5.874913 4.256046 1.085024 2.152462 3.394089 25 H 7.469061 5.964544 2.144046 1.083701 2.150908 26 H 7.362235 6.177156 3.389112 2.147765 1.083845 27 H 5.602117 4.824290 3.866871 3.392187 2.149009 28 H 3.186551 2.400371 3.395431 3.869856 3.396403 29 H 6.198705 5.906183 4.936113 5.271133 5.520236 30 H 8.055838 7.972095 7.147457 7.512261 7.887122 31 H 8.387160 8.446455 8.275203 8.964967 9.540719 32 H 7.039200 7.098935 7.654602 8.661797 9.359915 33 H 4.797740 4.645024 5.619287 6.784098 7.450556 34 H 2.571024 3.996734 7.424765 8.160788 7.707059 35 H 2.516483 3.303366 6.860652 7.687903 7.378932 36 H 2.560637 3.199571 6.121820 6.717218 6.168884 37 H 3.153941 4.002341 6.594912 7.737592 8.016547 38 H 3.249755 3.529412 6.220965 7.521253 8.000501 39 H 3.713306 4.688635 7.780524 9.016300 9.332248 11 12 13 14 15 11 C 0.000000 12 C 1.390386 0.000000 13 C 6.125441 5.602848 0.000000 14 C 7.486800 6.991526 1.388787 0.000000 15 C 8.441899 7.774145 2.404166 1.388999 0.000000 16 C 8.237456 7.378652 2.773153 2.405327 1.390554 17 C 7.025138 6.081022 2.407818 2.784448 2.412195 18 C 5.589414 4.529886 7.662557 8.831631 9.160025 19 O 6.811709 5.482138 6.239178 7.134051 7.022550 20 C 4.505808 3.495682 3.315828 4.521810 5.022268 21 N 4.725909 3.680253 4.365593 5.496789 5.941669 22 C 7.420905 6.099885 5.658744 6.362493 6.029100 23 H 3.716371 3.039822 2.610112 3.988348 4.774225 24 H 3.868078 3.399542 5.294605 6.457858 7.017994 25 H 3.392190 3.871329 6.270528 7.412198 8.308223 26 H 2.147078 3.391656 6.925163 8.164716 9.254602 27 H 1.083787 2.143708 6.746906 8.087604 9.097447 28 H 2.156868 1.082526 5.897482 7.269914 7.979742 29 H 5.461719 5.153449 1.085881 2.146641 3.387608 30 H 7.922092 7.591632 2.144986 1.083846 2.150043 31 H 9.483072 8.847283 3.386771 2.146822 1.084007 32 H 9.157953 8.222792 3.857104 3.388090 2.148602 33 H 7.114977 6.023367 3.382005 3.867069 3.401334 34 H 6.382352 5.400249 8.051776 9.139359 9.440077 35 H 6.143459 5.058070 8.477143 9.650547 9.904255 36 H 4.830968 3.949022 7.710602 8.952150 9.434999 37 H 7.235060 6.001096 4.763086 5.398336 5.098348 38 H 7.322649 5.981320 5.576988 6.296621 5.911402 39 H 8.496190 7.172306 6.467098 7.014035 6.514810 16 17 18 19 20 16 C 0.000000 17 C 1.389828 0.000000 18 C 8.409995 7.174348 0.000000 19 O 5.995226 4.898499 3.187801 0.000000 20 C 4.541538 3.347428 4.346772 3.482929 0.000000 21 N 5.419897 4.272344 3.378269 2.957059 1.155534 22 C 4.889780 3.933007 4.543096 1.395707 3.573206 23 H 4.531357 3.386281 5.862722 5.188624 2.074937 24 H 6.548720 5.405819 7.099055 6.706390 4.824815 25 H 8.196856 7.182117 8.329276 8.609383 6.150951 26 H 9.258644 8.188163 7.731751 8.812637 6.207808 27 H 8.954298 7.766880 5.586196 7.219361 4.980483 28 H 7.512497 6.196146 3.488605 4.802387 3.245927 29 H 3.859013 3.391536 7.632988 6.658357 3.382388 30 H 3.390055 3.868241 9.619294 8.098885 5.313649 31 H 2.150344 3.394408 10.150754 7.921771 6.061405 32 H 1.083973 2.143908 8.923616 6.243175 5.346244 33 H 2.161222 1.082908 6.728206 4.212474 3.425932 34 H 8.733613 7.590181 1.093330 3.460931 4.783610 35 H 9.053614 7.792087 1.095274 3.497929 5.184926 36 H 8.796590 7.531336 1.094461 4.080019 4.450270 37 H 4.067901 3.180788 4.897624 2.077240 2.984760 38 H 4.666689 3.639435 5.040267 2.073071 3.783500 39 H 5.339734 4.599687 5.174928 2.043218 4.583544 21 22 23 24 25 21 N 0.000000 22 C 3.423341 0.000000 23 H 3.119505 5.104829 0.000000 24 H 5.620574 6.718663 3.259446 0.000000 25 H 6.881760 8.778723 4.353740 2.476322 0.000000 26 H 6.636584 9.275442 4.859617 4.289031 2.476790 27 H 5.007342 7.947966 4.478223 4.951861 4.288817 28 H 3.091525 5.605419 3.464117 4.286601 4.953445 29 H 4.387639 6.279074 2.372152 5.134351 5.704564 30 H 6.251226 7.378922 4.666972 7.115757 7.764390 31 H 6.937203 6.860227 5.838144 8.011582 9.246881 32 H 6.132893 4.993681 5.482891 7.266873 9.065924 33 H 4.212882 3.159898 3.711400 5.314877 7.352312 34 H 3.689058 4.792636 6.502048 8.052304 9.238327 35 H 4.306586 4.877104 6.583035 7.404577 8.735071 36 H 3.544804 5.366850 5.724229 6.864600 7.796360 37 H 2.980534 1.100924 4.570952 6.641901 8.566449 38 H 3.892538 1.098315 4.916084 6.080589 8.298457 39 H 4.360219 1.095088 6.152695 7.749474 9.855037 26 27 28 29 30 26 H 0.000000 27 H 2.475552 0.000000 28 H 4.292388 2.481869 0.000000 29 H 6.110077 6.012400 5.523469 0.000000 30 H 8.400554 8.455533 7.913306 2.468045 0.000000 31 H 10.222125 10.122657 9.052070 4.282554 2.477253 32 H 10.228307 9.894094 8.311175 4.942948 4.286719 33 H 8.424561 7.888095 6.061479 4.275414 4.950761 34 H 8.518533 6.269382 4.336146 8.038557 9.891911 35 H 8.249225 6.187564 4.079537 8.494361 10.485798 36 H 6.944825 4.691667 2.878348 7.528727 9.666884 37 H 9.013603 7.744100 5.566971 5.414898 6.386188 38 H 9.063453 7.975499 5.642638 6.242304 7.357506 39 H 10.367721 8.994157 6.634710 7.160553 8.022695 31 32 33 34 35 31 H 0.000000 32 H 2.477588 0.000000 33 H 4.299771 2.489440 0.000000 34 H 10.380786 9.218147 7.190051 0.000000 35 H 10.898631 9.493056 7.225479 1.762738 0.000000 36 H 10.452605 9.412257 7.188729 1.768581 1.759740 37 H 5.927971 4.283886 2.641042 5.076805 5.434889 38 H 6.763948 4.723706 2.680082 5.480125 5.260175 39 H 7.231156 5.245550 3.814725 5.267754 5.414367 36 37 38 39 36 H 0.000000 37 H 5.602287 0.000000 38 H 5.789717 1.771449 0.000000 39 H 6.100968 1.771012 1.777115 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2880547 0.2199011 0.1466123 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2068.8240032585 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2068.7928403428 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46314716 A.U. after 6 cycles Convg = 0.5815D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13478728D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000385278 0.000420105 -0.000185447 2 16 -0.000567131 0.000650722 -0.000353789 3 7 -0.000320913 -0.002621247 -0.002038288 4 6 -0.000034807 0.000000637 -0.000023574 5 6 0.000079666 0.000932835 0.002280808 6 13 0.001649751 -0.000380554 -0.001981342 7 8 0.001424719 -0.000818129 0.001282807 8 6 -0.000168866 0.000426953 0.000073115 9 6 -0.000300838 0.000299738 -0.000057090 10 6 -0.000206784 0.000025813 -0.000083462 11 6 0.000198168 -0.000001208 -0.000168158 12 6 0.000733014 0.000190941 -0.000322524 13 6 -0.000165743 0.000871721 0.002124129 14 6 -0.000259944 -0.000053190 0.000179559 15 6 0.000262917 -0.000615624 -0.001008062 16 6 0.000762371 -0.000058944 -0.000095218 17 6 0.000735587 0.000917895 0.001847547 18 6 -0.000711923 -0.000040297 0.001535712 19 8 -0.000875666 -0.000774107 0.001863928 20 6 -0.000121874 0.000898175 -0.004479035 21 7 -0.002247060 -0.000323603 -0.000635272 22 6 -0.000092801 -0.000004020 -0.000200881 23 1 -0.000005869 0.000032907 0.000090830 24 1 -0.000047591 0.000042338 0.000025690 25 1 -0.000053290 0.000029301 -0.000005977 26 1 -0.000041760 -0.000009042 -0.000005771 27 1 0.000016568 -0.000009375 -0.000012648 28 1 0.000112313 0.000010854 -0.000037129 29 1 -0.000038925 0.000075058 0.000205574 30 1 -0.000065044 -0.000043478 -0.000051612 31 1 0.000014288 -0.000134955 -0.000226398 32 1 0.000093907 -0.000050222 -0.000086246 33 1 0.000104899 0.000067700 0.000174082 34 1 -0.000186777 -0.000031489 0.000120490 35 1 0.000028317 0.000034385 0.000226146 36 1 -0.000098026 -0.000002606 0.000182822 37 1 -0.000105466 0.000060175 -0.000052827 38 1 0.000058529 -0.000034591 0.000000974 39 1 0.000056807 0.000018429 -0.000103464 ------------------------------------------------------------------- Cartesian Forces: Max 0.004479035 RMS 0.000814583 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000344 Magnitude of corrector gradient = 0.0087677217 Magnitude of analytic gradient = 0.0088110620 Magnitude of difference = 0.0000870002 Angle between gradients (degrees)= 0.4918 Pt 18 Step number 6 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.889355 -1.385155 -0.630582 2 16 0 1.090020 0.009331 -1.487220 3 7 0 -0.454670 -0.104929 -1.149630 4 6 0 -0.896194 -0.560606 0.147734 5 6 0 -2.406316 -0.728655 0.180330 6 13 0 1.322647 2.558275 0.384181 7 8 0 1.803826 1.208293 -0.715228 8 6 0 1.700585 -2.646647 -1.186720 9 6 0 2.236757 -3.758638 -0.550430 10 6 0 2.942153 -3.607519 0.638823 11 6 0 3.119071 -2.343852 1.188525 12 6 0 2.597180 -1.223545 0.551572 13 6 0 -2.966551 -1.661785 1.045202 14 6 0 -4.346301 -1.779655 1.150688 15 6 0 -5.170877 -0.968712 0.381440 16 6 0 -4.611435 -0.065446 -0.515658 17 6 0 -3.230916 0.052644 -0.624624 18 6 0 2.918382 3.241686 1.243268 19 8 0 0.122773 3.603061 -0.245355 20 6 0 -0.413749 0.452152 1.138635 21 7 0 0.167294 1.319715 1.633576 22 6 0 -1.168301 3.399661 -0.735013 23 1 0 -0.427807 -1.507864 0.459048 24 1 0 1.141481 -2.757907 -2.109922 25 1 0 2.103718 -4.742710 -0.984378 26 1 0 3.360102 -4.476646 1.133450 27 1 0 3.671415 -2.224708 2.113358 28 1 0 2.753894 -0.231053 0.954395 29 1 0 -2.322740 -2.292538 1.650841 30 1 0 -4.774888 -2.502302 1.835389 31 1 0 -6.247995 -1.050220 0.472214 32 1 0 -5.252631 0.554022 -1.132200 33 1 0 -2.777908 0.744765 -1.323509 34 1 0 2.704048 3.969021 2.030934 35 1 0 3.538523 3.745838 0.494351 36 1 0 3.528847 2.444636 1.679032 37 1 0 -1.792087 2.826793 -0.031635 38 1 0 -1.163666 2.853084 -1.687652 39 1 0 -1.657101 4.366142 -0.896881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.821361 0.000000 3 N 2.720817 1.585273 0.000000 4 C 3.007481 2.634947 1.444208 0.000000 5 C 4.420561 3.943312 2.442693 1.519793 0.000000 6 Al 4.111148 3.170706 3.550224 3.834916 4.975000 7 O 2.596237 1.594679 2.648407 3.341229 4.720072 8 C 1.391505 2.741771 3.332691 3.588258 4.734359 9 C 2.400112 4.048478 4.577380 4.531029 5.592221 10 C 2.767431 4.586072 5.196644 4.925217 6.091322 11 C 2.395924 4.100504 4.821967 4.515038 5.844247 12 C 1.387307 2.819253 3.668675 3.578581 5.041598 13 C 5.144376 5.065724 3.681119 2.510861 1.390180 14 C 6.497074 6.301795 4.820888 3.794106 2.410340 15 C 7.144543 6.606609 5.033180 4.300475 2.782242 16 C 6.634389 5.784126 4.205018 3.806348 2.405576 17 C 5.318315 4.406408 2.829841 2.534469 1.392244 18 C 5.096848 4.609403 5.320082 5.496236 6.726504 19 O 5.305800 3.923352 3.860097 4.304525 5.034011 20 C 3.436585 3.058190 2.355455 1.496769 2.506587 21 N 3.925331 3.508261 3.187897 2.621896 3.596000 22 C 5.679316 4.142484 3.600462 4.066570 4.406078 23 H 2.563512 2.897177 2.134664 1.101636 2.144610 24 H 2.152257 2.836901 3.241627 3.751968 4.685081 25 H 3.382943 4.884908 5.299214 5.269834 6.148951 26 H 3.851263 5.669671 6.235130 5.867117 6.943159 27 H 3.377839 4.961723 5.671431 5.243660 6.550847 28 H 2.142785 2.964413 3.838972 3.752659 5.241617 29 H 4.875447 5.176191 4.014717 2.700732 2.148283 30 H 7.193134 7.193412 5.772523 4.654313 3.390454 31 H 8.218565 7.668669 6.089874 5.383937 3.866148 32 H 7.417546 6.375887 4.843030 4.675378 3.386665 33 H 5.176877 3.940625 2.479848 2.722021 2.137891 34 H 6.034450 5.537296 6.057273 6.084875 7.183921 35 H 5.505662 4.887052 5.785903 6.191310 7.447201 36 H 4.763355 4.680143 5.510900 5.563932 6.895074 37 H 5.626034 4.285249 3.410805 3.508456 3.614334 38 H 5.329259 3.634034 3.089010 3.885030 4.226392 39 H 6.762077 5.184301 4.636831 5.093431 5.261051 6 7 8 9 10 6 Al 0.000000 7 O 1.806290 0.000000 8 C 5.449934 3.885038 0.000000 9 C 6.450775 4.988486 1.388838 0.000000 10 C 6.380021 5.130427 2.407774 1.390950 0.000000 11 C 5.282515 4.239325 2.783088 2.409163 1.389362 12 C 3.994323 2.854475 2.418835 2.787654 2.410384 13 C 6.053353 5.838917 5.266269 5.832431 6.234085 14 C 7.179286 7.087562 6.540642 7.081443 7.531578 15 C 7.389553 7.388403 7.245108 7.970264 8.535269 16 C 6.550340 6.543532 6.852337 7.780656 8.422340 17 C 5.294412 5.166464 5.649940 6.665345 7.286966 18 C 1.936867 3.035231 6.485394 7.258547 6.875865 19 O 1.711020 2.963382 6.514178 7.665287 7.792506 20 C 2.831965 2.987673 4.413643 5.254415 5.290825 21 N 2.104723 2.864879 5.102654 5.902730 5.741690 22 C 2.857507 3.692699 6.707636 7.929044 8.239165 23 H 4.427548 3.706294 2.921546 3.631106 3.974607 24 H 5.874960 4.256126 1.085024 2.152466 3.394092 25 H 7.469097 5.964630 2.144048 1.083701 2.150910 26 H 7.362251 6.177227 3.389113 2.147764 1.083844 27 H 5.602116 4.824343 3.866875 3.392190 2.149010 28 H 3.186529 2.400413 3.395427 3.869856 3.396402 29 H 6.198682 5.906152 4.936020 5.271058 5.520186 30 H 8.055767 7.972053 7.147428 7.512235 7.887078 31 H 8.387109 8.446462 8.275299 8.965062 9.540774 32 H 7.039227 7.098980 7.654702 8.661894 9.359991 33 H 4.797872 4.645121 5.619367 6.784184 7.450653 34 H 2.571044 3.996677 7.424776 8.160791 7.707050 35 H 2.516456 3.303240 6.860603 7.687869 7.378915 36 H 2.560639 3.199488 6.121784 6.717188 6.168860 37 H 3.153819 4.002178 6.594810 7.737483 8.016415 38 H 3.249793 3.529441 6.221085 7.521371 8.000602 39 H 3.713273 4.688606 7.780570 9.016330 9.332245 11 12 13 14 15 11 C 0.000000 12 C 1.390384 0.000000 13 C 6.125403 5.602753 0.000000 14 C 7.486758 6.991433 1.388788 0.000000 15 C 8.441898 7.774098 2.404159 1.388991 0.000000 16 C 8.237482 7.378639 2.773126 2.405310 1.390557 17 C 7.025171 6.081019 2.407794 2.784446 2.412215 18 C 5.589410 4.529889 7.662617 8.831651 9.160039 19 O 6.811725 5.482145 6.239236 7.134087 7.022586 20 C 4.505657 3.495469 3.315759 4.521734 5.022197 21 N 4.725757 3.680115 4.365377 5.496528 5.941449 22 C 7.420883 6.099851 5.658719 6.362457 6.029076 23 H 3.716363 3.039728 2.610075 3.988338 4.774246 24 H 3.868082 3.399541 5.294546 6.457887 7.018117 25 H 3.392193 3.871327 6.270481 7.412217 8.308324 26 H 2.147077 3.391651 6.925155 8.164723 9.254659 27 H 1.083787 2.143708 6.746884 8.087558 9.097428 28 H 2.156870 1.082527 5.897350 7.269764 7.979625 29 H 5.461655 5.153324 1.085883 2.146626 3.387592 30 H 7.922003 7.591495 2.144982 1.083845 2.150041 31 H 9.483064 8.847229 3.386768 2.146821 1.084005 32 H 9.157992 8.222795 3.857076 3.388076 2.148606 33 H 7.115071 6.023433 3.381991 3.867067 3.401346 34 H 6.382339 5.400247 8.051915 9.139449 9.440153 35 H 6.143464 5.058080 8.477135 9.650508 9.904210 36 H 4.830956 3.949015 7.710683 8.952192 9.435035 37 H 7.234904 6.000919 4.763011 5.398264 5.098304 38 H 7.322730 5.981387 5.577000 6.296635 5.911430 39 H 8.496161 7.172275 6.467012 7.013926 6.514705 16 17 18 19 20 16 C 0.000000 17 C 1.389839 0.000000 18 C 8.410059 7.174460 0.000000 19 O 5.995309 4.898626 3.187793 0.000000 20 C 4.541493 3.347404 4.346900 3.483032 0.000000 21 N 5.419791 4.272326 3.378579 2.957370 1.155527 22 C 4.889811 3.933076 4.543075 1.395711 3.573193 23 H 4.531376 3.386288 5.862611 5.188534 2.074537 24 H 6.548822 5.405845 7.099040 6.706436 4.824556 25 H 8.196938 7.182142 8.329265 8.609425 6.150725 26 H 9.258706 8.188211 7.731741 8.812665 6.207659 27 H 8.954315 7.766920 5.586195 7.219369 4.980385 28 H 7.512427 6.196106 3.488613 4.802357 3.245717 29 H 3.858987 3.391519 7.633028 6.658392 3.382296 30 H 3.390046 3.868238 9.619273 8.098892 5.313549 31 H 2.150349 3.394427 10.150736 7.921781 6.061325 32 H 1.083972 2.143909 8.923667 6.243244 5.346199 33 H 2.161224 1.082908 6.728349 4.212626 3.425934 34 H 8.733748 7.590375 1.093331 3.460983 4.783850 35 H 9.053608 7.792117 1.095272 3.497842 5.184971 36 H 8.796668 7.531457 1.094461 4.080018 4.450402 37 H 4.067929 3.180843 4.897554 2.077248 2.984671 38 H 4.666744 3.639507 5.040280 2.073068 3.783483 39 H 5.339699 4.599704 5.174910 2.043216 4.583510 21 22 23 24 25 21 N 0.000000 22 C 3.423479 0.000000 23 H 3.119113 5.104696 0.000000 24 H 5.620482 6.718713 3.259582 0.000000 25 H 6.881600 8.778753 4.353886 2.476327 0.000000 26 H 6.636410 9.275441 4.859705 4.289033 2.476790 27 H 5.007194 7.947931 4.478195 4.951865 4.288820 28 H 3.091386 5.605337 3.463933 4.286595 4.953445 29 H 4.387361 6.279025 2.372099 5.134270 5.704494 30 H 6.250896 7.378862 4.666941 7.115773 7.764389 31 H 6.936951 6.860184 5.838168 8.011740 9.247013 32 H 6.132813 4.993713 5.482916 7.267012 9.066040 33 H 4.212973 3.160005 3.711445 5.314956 7.352392 34 H 3.689422 4.792674 6.501970 8.052320 9.238331 35 H 4.306866 4.877024 6.582888 7.404508 8.735031 36 H 3.545074 5.366832 5.724136 6.864557 7.796326 37 H 2.980501 1.100921 4.570698 6.641835 8.566353 38 H 3.892715 1.098312 4.916063 6.080726 8.298583 39 H 4.360316 1.095085 6.152533 7.749555 9.855080 26 27 28 29 30 26 H 0.000000 27 H 2.475552 0.000000 28 H 4.292390 2.481875 0.000000 29 H 6.110050 6.012356 5.523311 0.000000 30 H 8.400524 8.455434 7.913108 2.468013 0.000000 31 H 10.222189 10.122622 9.051935 4.282539 2.477263 32 H 10.228389 9.894119 8.311116 4.942922 4.286717 33 H 8.424663 7.888194 6.061509 4.275412 4.950759 34 H 8.518519 6.269360 4.336132 8.038668 9.891954 35 H 8.249214 6.187590 4.079577 8.494343 10.485726 36 H 6.944803 4.691668 2.878361 7.528790 9.666884 37 H 9.013473 7.743934 5.566742 5.414782 6.386089 38 H 9.063555 7.975566 5.642658 6.242308 7.357507 39 H 10.367713 8.994106 6.634629 7.160445 8.022557 31 32 33 34 35 31 H 0.000000 32 H 2.477597 0.000000 33 H 4.299779 2.489425 0.000000 34 H 10.380822 9.218263 7.190268 0.000000 35 H 10.898559 9.493036 7.225535 1.762738 0.000000 36 H 10.452610 9.412321 7.188878 1.768580 1.759741 37 H 5.927918 4.283934 2.641140 5.076821 5.434768 38 H 6.763964 4.723754 2.680184 5.480183 5.260107 39 H 7.231024 5.245519 3.814785 5.267773 5.414316 36 37 38 39 36 H 0.000000 37 H 5.602210 0.000000 38 H 5.789737 1.771440 0.000000 39 H 6.100948 1.771008 1.777116 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2880577 0.2199025 0.1466126 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2068.8363293604 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2068.8051662594 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46314445 A.U. after 8 cycles Convg = 0.3488D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13492444D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000385790 0.000423965 -0.000186306 2 16 -0.000529259 0.000675269 -0.000346920 3 7 -0.000361326 -0.002633183 -0.002025419 4 6 -0.000151076 -0.000219925 -0.000279086 5 6 0.000079834 0.000953879 0.002311803 6 13 0.001653854 -0.000387878 -0.001990257 7 8 0.001438548 -0.000837168 0.001274781 8 6 -0.000169620 0.000431294 0.000073975 9 6 -0.000300817 0.000303209 -0.000057867 10 6 -0.000207301 0.000024815 -0.000083228 11 6 0.000196460 -0.000002944 -0.000166858 12 6 0.000735292 0.000194410 -0.000322632 13 6 -0.000156347 0.000878147 0.002144206 14 6 -0.000260835 -0.000059357 0.000174600 15 6 0.000265285 -0.000616612 -0.001015316 16 6 0.000773410 -0.000065008 -0.000099858 17 6 0.000753373 0.000925813 0.001866622 18 6 -0.000716928 -0.000040385 0.001546187 19 8 -0.000881567 -0.000778069 0.001873699 20 6 -0.000065406 0.001076075 -0.004305717 21 7 -0.002231658 -0.000303593 -0.000637036 22 6 -0.000092373 -0.000002778 -0.000201669 23 1 -0.000005552 0.000038454 0.000102811 24 1 -0.000047758 0.000042145 0.000025686 25 1 -0.000052925 0.000029235 -0.000006168 26 1 -0.000041277 -0.000009280 -0.000005791 27 1 0.000016315 -0.000009466 -0.000012354 28 1 0.000113326 0.000010562 -0.000037020 29 1 -0.000039880 0.000074729 0.000205977 30 1 -0.000065097 -0.000044945 -0.000053057 31 1 0.000013088 -0.000133210 -0.000224712 32 1 0.000094252 -0.000051376 -0.000088080 33 1 0.000105762 0.000068236 0.000174467 34 1 -0.000185576 -0.000031513 0.000120099 35 1 0.000027508 0.000034039 0.000224041 36 1 -0.000097814 -0.000002559 0.000182324 37 1 -0.000106780 0.000059994 -0.000051593 38 1 0.000059060 -0.000034716 0.000000001 39 1 0.000056018 0.000019697 -0.000104336 ------------------------------------------------------------------- Cartesian Forces: Max 0.004305717 RMS 0.000812202 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001976 Magnitude of corrector gradient = 0.0088174588 Magnitude of analytic gradient = 0.0087853075 Magnitude of difference = 0.0003700001 Angle between gradients (degrees)= 2.3997 Pt 18 Step number 7 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.889358 -1.385149 -0.630581 2 16 0 1.090043 0.009333 -1.487215 3 7 0 -0.454715 -0.104967 -1.149637 4 6 0 -0.896297 -0.560841 0.147456 5 6 0 -2.406337 -0.728660 0.180349 6 13 0 1.322643 2.558270 0.384190 7 8 0 1.803830 1.208269 -0.715238 8 6 0 1.700579 -2.646638 -1.186717 9 6 0 2.236752 -3.758632 -0.550432 10 6 0 2.942148 -3.607520 0.638821 11 6 0 3.119072 -2.343853 1.188524 12 6 0 2.597196 -1.223539 0.551567 13 6 0 -2.966556 -1.661775 1.045247 14 6 0 -4.346309 -1.779660 1.150686 15 6 0 -5.170872 -0.968722 0.381412 16 6 0 -4.611418 -0.065446 -0.515667 17 6 0 -3.230900 0.052664 -0.624587 18 6 0 2.918369 3.241686 1.243295 19 8 0 0.122764 3.603057 -0.245343 20 6 0 -0.413769 0.452268 1.138895 21 7 0 0.167406 1.319875 1.633549 22 6 0 -1.168301 3.399667 -0.735024 23 1 0 -0.427819 -1.507913 0.459087 24 1 0 1.141461 -2.757897 -2.109910 25 1 0 2.103710 -4.742702 -0.984384 26 1 0 3.360095 -4.476650 1.133446 27 1 0 3.671419 -2.224714 2.113355 28 1 0 2.753951 -0.231049 0.954378 29 1 0 -2.322756 -2.292539 1.650885 30 1 0 -4.774915 -2.502334 1.835350 31 1 0 -6.247995 -1.050240 0.472158 32 1 0 -5.252602 0.553994 -1.132251 33 1 0 -2.777864 0.744777 -1.323463 34 1 0 2.704025 3.969023 2.030956 35 1 0 3.538516 3.745835 0.494380 36 1 0 3.528828 2.444638 1.679070 37 1 0 -1.792127 2.826841 -0.031641 38 1 0 -1.163647 2.853056 -1.687648 39 1 0 -1.657075 4.366156 -0.896951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.821348 0.000000 3 N 2.720839 1.585339 0.000000 4 C 3.007441 2.634918 1.444045 0.000000 5 C 4.420586 3.943358 2.442679 1.519692 0.000000 6 Al 4.111141 3.170700 3.550276 3.835179 4.975013 7 O 2.596209 1.594644 2.648456 3.341359 4.720093 8 C 1.391503 2.741759 3.332681 3.588083 4.734372 9 C 2.400110 4.048465 4.577370 4.530884 5.592231 10 C 2.767432 4.586061 5.196648 4.925176 6.091332 11 C 2.395924 4.100491 4.821988 4.515102 5.844263 12 C 1.387309 2.819241 3.668714 3.578682 5.041631 13 C 5.144397 5.065764 3.681102 2.510788 1.390179 14 C 6.497083 6.301820 4.820849 3.794018 2.410321 15 C 7.144535 6.606618 5.033122 4.300359 2.782213 16 C 6.634373 5.784129 4.204956 3.806214 2.405550 17 C 5.318306 4.406422 2.829793 2.534326 1.392226 18 C 5.096849 4.609399 5.320141 5.496521 6.726513 19 O 5.305795 3.923356 3.860138 4.304744 5.034018 20 C 3.436792 3.058446 2.355751 1.497390 2.506736 21 N 3.925374 3.508269 3.187999 2.622409 3.596169 22 C 5.679318 4.142495 3.600495 4.066741 4.406101 23 H 2.563544 2.897246 2.134707 1.101604 2.144636 24 H 2.152255 2.836892 3.241596 3.751695 4.685078 25 H 3.382940 4.884895 5.299192 5.269636 6.148956 26 H 3.851264 5.669661 6.235131 5.867079 6.943167 27 H 3.377839 4.961711 5.671458 5.243784 6.550863 28 H 2.142793 2.964414 3.839051 3.752892 5.241689 29 H 4.875484 5.176243 4.014720 2.700715 2.148297 30 H 7.193153 7.193445 5.772491 4.654252 3.390445 31 H 8.218559 7.668679 6.089815 5.383829 3.866123 32 H 7.417516 6.375876 4.842959 4.675243 3.386643 33 H 5.176835 3.940608 2.479777 2.721862 2.137872 34 H 6.034453 5.537293 6.057327 6.085192 7.183924 35 H 5.505657 4.887043 5.785962 6.191558 7.447214 36 H 4.763362 4.680144 5.510960 5.564214 6.895082 37 H 5.626093 4.285318 3.410877 3.508700 3.614384 38 H 5.329223 3.634013 3.089003 3.885071 4.226391 39 H 6.762074 5.184300 4.636858 5.093610 5.261094 6 7 8 9 10 6 Al 0.000000 7 O 1.806318 0.000000 8 C 5.449923 3.885006 0.000000 9 C 6.450765 4.988456 1.388838 0.000000 10 C 6.380016 5.130407 2.407775 1.390950 0.000000 11 C 5.282511 4.239310 2.783086 2.409160 1.389362 12 C 3.994318 2.854455 2.418835 2.787654 2.410388 13 C 6.053347 5.838925 5.266287 5.832446 6.234092 14 C 7.179288 7.087567 6.540639 7.081442 7.531579 15 C 7.389548 7.388396 7.245086 7.970246 8.535257 16 C 6.550321 6.543515 6.852311 7.780634 8.422321 17 C 5.294379 5.166445 5.649930 6.665335 7.286952 18 C 1.936868 3.035264 6.485393 7.258547 6.875869 19 O 1.711024 2.963409 6.514167 7.665278 7.792502 20 C 2.831951 2.987823 4.413860 5.254595 5.290948 21 N 2.104542 2.864811 5.102720 5.902813 5.741768 22 C 2.857515 3.692719 6.707631 7.929042 8.239169 23 H 4.427592 3.706338 2.921549 3.631089 3.974586 24 H 5.874947 4.256092 1.085024 2.152465 3.394092 25 H 7.469086 5.964598 2.144047 1.083701 2.150910 26 H 7.362248 6.177208 3.389114 2.147765 1.083845 27 H 5.602115 4.824334 3.866873 3.392188 2.149009 28 H 3.186543 2.400413 3.395431 3.869856 3.396402 29 H 6.198694 5.906176 4.936051 5.271086 5.520206 30 H 8.055793 7.972074 7.147430 7.512238 7.887090 31 H 8.387112 8.446459 8.275276 8.965044 9.540765 32 H 7.039217 7.098959 7.654655 8.661852 9.359959 33 H 4.797811 4.645071 5.619328 6.784146 7.450610 34 H 2.571046 3.996710 7.424776 8.160794 7.707058 35 H 2.516455 3.303263 6.860599 7.687863 7.378912 36 H 2.560640 3.199521 6.121791 6.717194 6.168867 37 H 3.153861 4.002248 6.594860 7.737536 8.016476 38 H 3.249777 3.529423 6.221042 7.521329 8.000566 39 H 3.713286 4.688617 7.780558 9.016326 9.332254 11 12 13 14 15 11 C 0.000000 12 C 1.390386 0.000000 13 C 6.125409 5.602777 0.000000 14 C 7.486765 6.991457 1.388788 0.000000 15 C 8.441894 7.774108 2.404164 1.388995 0.000000 16 C 8.237468 7.378636 2.773136 2.405316 1.390556 17 C 7.025156 6.081014 2.407805 2.784447 2.412209 18 C 5.589412 4.529886 7.662603 8.831649 9.160032 19 O 6.811724 5.482144 6.239229 7.134084 7.022575 20 C 4.505743 3.495596 3.315822 4.521782 5.022253 21 N 4.725811 3.680152 4.365553 5.496717 5.941610 22 C 7.420891 6.099862 5.658735 6.362474 6.029082 23 H 3.716357 3.039759 2.610066 3.988322 4.774234 24 H 3.868080 3.399541 5.294555 6.457867 7.018075 25 H 3.392191 3.871328 6.270495 7.412211 8.308301 26 H 2.147079 3.391656 6.925158 8.164723 9.254648 27 H 1.083787 2.143709 6.746886 8.087569 9.097431 28 H 2.156868 1.082527 5.897409 7.269829 7.979678 29 H 5.461676 5.153367 1.085882 2.146627 3.387597 30 H 7.922029 7.591537 2.144986 1.083848 2.150043 31 H 9.483067 8.847244 3.386775 2.146827 1.084009 32 H 9.157972 8.222785 3.857089 3.388084 2.148609 33 H 7.115024 6.023393 3.381994 3.867068 3.401348 34 H 6.382348 5.400251 8.051894 9.139444 9.440144 35 H 6.143458 5.058066 8.477126 9.650508 9.904203 36 H 4.830961 3.949016 7.710666 8.952187 9.435025 37 H 7.234968 6.000988 4.763049 5.398295 5.098316 38 H 7.322698 5.981358 5.576997 6.296629 5.911417 39 H 8.496176 7.172288 6.467057 7.013976 6.514745 16 17 18 19 20 16 C 0.000000 17 C 1.389835 0.000000 18 C 8.410038 7.174423 0.000000 19 O 5.995287 4.898590 3.187795 0.000000 20 C 4.541570 3.347504 4.346825 3.483023 0.000000 21 N 5.419907 4.272410 3.378380 2.957220 1.155503 22 C 4.889804 3.933058 4.543079 1.395709 3.573241 23 H 4.531374 3.386298 5.862648 5.188582 2.074764 24 H 6.548779 5.405828 7.099041 6.706421 4.824794 25 H 8.196911 7.182134 8.329265 8.609414 6.150912 26 H 9.258688 8.188198 7.731746 8.812663 6.207762 27 H 8.954305 7.766903 5.586198 7.219371 4.980418 28 H 7.512463 6.196133 3.488609 4.802379 3.245831 29 H 3.858997 3.391530 7.633031 6.658401 3.382357 30 H 3.390049 3.868241 9.619299 8.098910 5.313598 31 H 2.150349 3.394423 10.150739 7.921777 6.061375 32 H 1.083975 2.143906 8.923658 6.243233 5.346285 33 H 2.161230 1.082908 6.728288 4.212570 3.426034 34 H 8.733724 7.590330 1.093332 3.460979 4.783720 35 H 9.053589 7.792085 1.095273 3.497848 5.184933 36 H 8.796646 7.531420 1.094461 4.080021 4.450325 37 H 4.067924 3.180835 4.897584 2.077255 2.984731 38 H 4.666725 3.639482 5.040268 2.073064 3.783575 39 H 5.339720 4.599709 5.174918 2.043218 4.583557 21 22 23 24 25 21 N 0.000000 22 C 3.423417 0.000000 23 H 3.119301 5.104758 0.000000 24 H 5.620543 6.718698 3.259578 0.000000 25 H 6.881692 8.778747 4.353861 2.476325 0.000000 26 H 6.636495 9.275447 4.859676 4.289034 2.476791 27 H 5.007238 7.947944 4.478187 4.951863 4.288819 28 H 3.091417 5.605376 3.464009 4.286601 4.953445 29 H 4.387567 6.279056 2.372089 5.134290 5.704519 30 H 6.251123 7.378896 4.666928 7.115750 7.764382 31 H 6.937120 6.860193 5.838157 8.011693 9.246987 32 H 6.132921 4.993712 5.482914 7.266944 9.065990 33 H 4.212988 3.159968 3.711442 5.314915 7.352357 34 H 3.689221 4.792674 6.502003 8.052319 9.238333 35 H 4.306666 4.877027 6.582927 7.404508 8.735025 36 H 3.544901 5.366838 5.724166 6.864566 7.796333 37 H 2.980532 1.100926 4.570803 6.641870 8.566402 38 H 3.892646 1.098315 4.916092 6.080676 8.298538 39 H 4.360274 1.095090 6.152609 7.749529 9.855072 26 27 28 29 30 26 H 0.000000 27 H 2.475553 0.000000 28 H 4.292389 2.481869 0.000000 29 H 6.110064 6.012372 5.523388 0.000000 30 H 8.400535 8.455467 7.913196 2.468021 0.000000 31 H 10.222181 10.122633 9.051996 4.282546 2.477264 32 H 10.228359 9.894106 8.311150 4.942934 4.286722 33 H 8.424621 7.888145 6.061499 4.275413 4.950762 34 H 8.518529 6.269371 4.336141 8.038665 9.891980 35 H 8.249212 6.187584 4.079553 8.494350 10.485750 36 H 6.944811 4.691671 2.878353 7.528790 9.666908 37 H 9.013534 7.744001 5.566844 5.414842 6.386140 38 H 9.063521 7.975540 5.642657 6.242314 7.357512 39 H 10.367725 8.994129 6.634671 7.160504 8.022628 31 32 33 34 35 31 H 0.000000 32 H 2.477600 0.000000 33 H 4.299785 2.489436 0.000000 34 H 10.380824 9.218255 7.190201 0.000000 35 H 10.898561 9.493026 7.225480 1.762741 0.000000 36 H 10.452611 9.412310 7.188817 1.768579 1.759744 37 H 5.927927 4.283931 2.641112 5.076837 5.434796 38 H 6.763954 4.723739 2.680143 5.480172 5.260098 39 H 7.231068 5.245547 3.814769 5.267784 5.414311 36 37 38 39 36 H 0.000000 37 H 5.602247 0.000000 38 H 5.789724 1.771450 0.000000 39 H 6.100959 1.771014 1.777116 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2880553 0.2199017 0.1466122 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2068.8275400627 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2068.7963770753 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46314333 A.U. after 7 cycles Convg = 0.9230D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13478940D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000384994 0.000422054 -0.000185294 2 16 -0.000558673 0.000658915 -0.000348245 3 7 -0.000332918 -0.002635030 -0.002049926 4 6 -0.000047881 -0.000023042 -0.000067897 5 6 0.000068630 0.000929266 0.002286064 6 13 0.001653582 -0.000383378 -0.001984994 7 8 0.001432080 -0.000826055 0.001282382 8 6 -0.000170103 0.000429379 0.000073854 9 6 -0.000301124 0.000302086 -0.000057906 10 6 -0.000207645 0.000025348 -0.000083579 11 6 0.000197234 -0.000001723 -0.000167716 12 6 0.000735998 0.000192822 -0.000323144 13 6 -0.000166940 0.000875555 0.002137385 14 6 -0.000261084 -0.000056516 0.000179747 15 6 0.000263519 -0.000617447 -0.001014857 16 6 0.000767615 -0.000058748 -0.000098918 17 6 0.000740230 0.000924154 0.001859286 18 6 -0.000714868 -0.000040356 0.001540347 19 8 -0.000879360 -0.000777242 0.001870555 20 6 -0.000153021 0.000890361 -0.004471715 21 7 -0.002206636 -0.000264622 -0.000608115 22 6 -0.000094030 -0.000002273 -0.000203404 23 1 -0.000002676 0.000015857 0.000085303 24 1 -0.000047252 0.000042046 0.000025676 25 1 -0.000052953 0.000029330 -0.000006066 26 1 -0.000041663 -0.000008846 -0.000005873 27 1 0.000016377 -0.000009286 -0.000012622 28 1 0.000111631 0.000010487 -0.000036784 29 1 -0.000038114 0.000074275 0.000204072 30 1 -0.000064491 -0.000042516 -0.000052325 31 1 0.000015659 -0.000134561 -0.000226038 32 1 0.000094166 -0.000051024 -0.000084997 33 1 0.000104254 0.000066639 0.000173053 34 1 -0.000186433 -0.000031702 0.000119559 35 1 0.000028888 0.000034470 0.000225777 36 1 -0.000097698 -0.000002475 0.000182161 37 1 -0.000104240 0.000060757 -0.000053002 38 1 0.000057936 -0.000034536 0.000001549 39 1 0.000057011 0.000017579 -0.000103354 ------------------------------------------------------------------- Cartesian Forces: Max 0.004471715 RMS 0.000815122 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001464 Magnitude of corrector gradient = 0.0087559732 Magnitude of analytic gradient = 0.0088168910 Magnitude of difference = 0.0002808209 Angle between gradients (degrees)= 1.7877 Pt 18 Step number 8 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16561 NET REACTION COORDINATE UP TO THIS POINT = 3.08321 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 8 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.890546 -1.383870 -0.631158 2 16 0 1.089365 0.010104 -1.487600 3 7 0 -0.455522 -0.111783 -1.154862 4 6 0 -0.896418 -0.560764 0.147525 5 6 0 -2.406083 -0.725716 0.187378 6 13 0 1.324883 2.557752 0.381482 7 8 0 1.807114 1.206431 -0.712282 8 6 0 1.700077 -2.645353 -1.186491 9 6 0 2.235847 -3.757730 -0.550587 10 6 0 2.941533 -3.607446 0.638583 11 6 0 3.119672 -2.343861 1.188026 12 6 0 2.599414 -1.222965 0.550595 13 6 0 -2.967044 -1.659136 1.051650 14 6 0 -4.347078 -1.779837 1.151201 15 6 0 -5.170085 -0.970552 0.378407 16 6 0 -4.609086 -0.065661 -0.515968 17 6 0 -3.228650 0.055430 -0.619008 18 6 0 2.916209 3.241562 1.247964 19 8 0 0.120768 3.601310 -0.241092 20 6 0 -0.414081 0.455073 1.124846 21 7 0 0.161383 1.318787 1.631967 22 6 0 -1.168593 3.399642 -0.735607 23 1 0 -0.428026 -1.506849 0.462592 24 1 0 1.139789 -2.756386 -2.108993 25 1 0 2.101811 -4.741648 -0.984594 26 1 0 3.358619 -4.476976 1.133240 27 1 0 3.672003 -2.225049 2.112916 28 1 0 2.757954 -0.230678 0.953072 29 1 0 -2.324155 -2.289912 1.658183 30 1 0 -4.777206 -2.503878 1.833464 31 1 0 -6.247429 -1.054893 0.464199 32 1 0 -5.249148 0.552159 -1.135331 33 1 0 -2.774064 0.747138 -1.317257 34 1 0 2.697546 3.967947 2.035282 35 1 0 3.539353 3.746982 0.502329 36 1 0 3.525397 2.444552 1.685537 37 1 0 -1.795870 2.828908 -0.033582 38 1 0 -1.161549 2.851897 -1.687631 39 1 0 -1.655093 4.366769 -0.900536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.821688 0.000000 3 N 2.719652 1.585007 0.000000 4 C 3.008492 2.634931 1.446439 0.000000 5 C 4.423143 3.945268 2.446061 1.519172 0.000000 6 Al 4.108747 3.168508 3.557613 3.835891 4.973826 7 O 2.592914 1.596082 2.655765 3.342355 4.721611 8 C 1.391406 2.741366 3.326648 3.587046 4.736357 9 C 2.400195 4.048332 4.571821 4.529795 5.593319 10 C 2.767870 4.586703 5.193851 4.924762 6.091383 11 C 2.396197 4.101496 4.822168 4.515645 5.844113 12 C 1.387417 2.820452 3.670960 3.580757 5.043232 13 C 5.148184 5.068393 3.683849 2.512241 1.390294 14 C 6.499349 6.302545 4.821259 3.794806 2.409893 15 C 7.144408 6.604876 5.031452 4.299472 2.781393 16 C 6.632961 5.781190 4.202667 3.803847 2.404910 17 C 5.317697 4.404743 2.829371 2.531121 1.391784 18 C 5.096833 4.611180 5.327951 5.495887 6.722420 19 O 5.304365 3.922846 3.867059 4.302157 5.029087 20 C 3.431701 3.046837 2.349492 1.489876 2.498235 21 N 3.926334 3.507920 3.192729 2.618249 3.585905 22 C 5.679017 4.141598 3.607540 4.066794 4.404754 23 H 2.566552 2.899461 2.136147 1.101697 2.144440 24 H 2.152075 2.835866 3.232539 3.749503 4.687233 25 H 3.382931 4.884384 5.291937 5.267909 6.149987 26 H 3.851707 5.670291 6.232014 5.866319 6.942507 27 H 3.378034 4.962826 5.672807 5.244338 6.549720 28 H 2.142904 2.966318 3.844991 3.756635 5.243914 29 H 4.881158 5.180554 4.018614 2.703788 2.148648 30 H 7.196367 7.194875 5.773142 4.656027 3.390233 31 H 8.217948 7.666309 6.087447 5.383099 3.865349 32 H 7.414690 6.371395 4.839427 4.672320 3.386081 33 H 5.174023 3.936790 2.477853 2.716937 2.137436 34 H 6.033499 5.537280 6.063255 6.081894 7.175811 35 H 5.507177 4.891473 5.796152 6.193435 7.446639 36 H 4.764098 4.682903 5.518190 5.563259 6.890394 37 H 5.629766 4.287704 3.420741 3.511651 3.613383 38 H 5.326645 3.630759 3.092849 3.883858 4.226564 39 H 6.761211 5.182396 4.643391 5.094566 5.261268 6 7 8 9 10 6 Al 0.000000 7 O 1.804144 0.000000 8 C 5.447165 3.882341 0.000000 9 C 6.448560 4.985264 1.388815 0.000000 10 C 6.378818 5.126905 2.407848 1.390936 0.000000 11 C 5.281817 4.235392 2.782890 2.408931 1.389341 12 C 3.993351 2.850362 2.418566 2.787439 2.410505 13 C 6.054082 5.840849 5.269148 5.834496 6.235208 14 C 7.181802 7.089742 6.540795 7.081175 7.531717 15 C 7.391451 7.389870 7.242444 7.967385 8.533419 16 C 6.549786 6.544034 6.849084 7.777255 8.419565 17 C 5.291243 5.166471 5.648771 6.663753 7.284871 18 C 1.936674 3.035525 6.485469 7.258634 6.876110 19 O 1.710702 2.966686 6.512203 7.663212 7.790809 20 C 2.828046 2.978806 4.407333 5.251372 5.291564 21 N 2.110090 2.866455 5.101538 5.902370 5.743154 22 C 2.859036 3.696695 6.706305 7.927952 8.238981 23 H 4.427217 3.706490 2.923096 3.631696 3.974595 24 H 5.871693 4.254414 1.085016 2.152362 3.394077 25 H 7.466660 5.961597 2.143970 1.083707 2.150872 26 H 7.361292 6.173673 3.389212 2.147837 1.083849 27 H 5.601966 4.820229 3.866683 3.392036 2.149016 28 H 3.186809 2.396411 3.395216 3.869585 3.396347 29 H 6.200426 5.908545 4.940947 5.275109 5.522947 30 H 8.060015 7.974991 7.148100 7.512573 7.888252 31 H 8.390349 8.448276 8.271469 8.961088 9.538498 32 H 7.038537 7.099146 7.649734 8.656918 9.356086 33 H 4.792223 4.643720 5.616407 6.780916 7.446862 34 H 2.570586 3.995992 7.423645 8.160023 7.706937 35 H 2.516496 3.306105 6.862725 7.689504 7.379944 36 H 2.560397 3.199215 6.122701 6.717997 6.169577 37 H 3.159890 4.009309 6.596846 7.739887 8.020065 38 H 3.248091 3.531547 6.217701 7.518134 7.998104 39 H 3.714346 4.691488 7.778740 9.014952 9.331986 11 12 13 14 15 11 C 0.000000 12 C 1.390465 0.000000 13 C 6.126627 5.605958 0.000000 14 C 7.488112 6.994611 1.388874 0.000000 15 C 8.441654 7.775505 2.404328 1.389062 0.000000 16 C 8.235745 7.378305 2.773607 2.405515 1.390488 17 C 7.023044 6.080181 2.408168 2.784371 2.411773 18 C 5.589448 4.529755 7.659507 8.830580 9.158941 19 O 6.810349 5.481248 6.235227 7.131400 7.019889 20 C 4.508373 3.496674 3.315548 4.523713 5.020872 21 N 4.729011 3.684273 4.357964 5.491705 5.936080 22 C 7.421415 6.100876 5.658617 6.363160 6.029226 23 H 3.716584 3.041994 2.610899 3.988442 4.773031 24 H 3.867873 3.399308 5.297141 6.456642 7.013621 25 H 3.392005 3.871116 6.272277 7.410945 8.304181 26 H 2.147156 3.391822 6.925381 8.164107 9.252220 27 H 1.083794 2.143704 6.747110 8.088805 9.097517 28 H 2.156753 1.082477 5.901341 7.274657 7.983199 29 H 5.464358 5.158164 1.085848 2.146956 3.387898 30 H 7.924826 7.596118 2.145112 1.083849 2.150031 31 H 9.483034 8.848861 3.386906 2.146823 1.084040 32 H 9.155439 8.221517 3.857553 3.388239 2.148559 33 H 7.111036 6.020336 3.382176 3.866944 3.400979 34 H 6.382394 5.399953 8.044824 9.134843 9.435764 35 H 6.143670 5.058279 8.477091 9.652075 9.905796 36 H 4.831255 3.949204 7.706741 8.950242 9.433077 37 H 7.239642 6.006452 4.763604 5.399343 5.098134 38 H 7.320803 5.979883 5.577894 6.297581 5.911684 39 H 8.496648 7.172987 6.468677 7.016920 6.517504 16 17 18 19 20 16 C 0.000000 17 C 1.389563 0.000000 18 C 8.407095 7.169122 0.000000 19 O 5.991140 4.892309 3.187663 0.000000 20 C 4.534479 3.335047 4.344020 3.471405 0.000000 21 N 5.411811 4.260902 3.381359 2.952949 1.155133 22 C 4.888103 3.929527 4.543694 1.395589 3.563854 23 H 4.529445 3.384386 5.860727 5.185521 2.070727 24 H 6.544257 5.404593 7.099310 6.704308 4.815152 25 H 8.192717 7.180489 8.329417 8.607106 6.146979 26 H 9.255481 8.185670 7.732058 8.810855 6.209545 27 H 8.952678 7.764213 5.585982 7.217969 4.985521 28 H 7.513894 6.196186 3.488331 4.802593 3.249857 29 H 3.859422 3.391804 7.630655 6.655177 3.386410 30 H 3.390133 3.868165 9.619850 8.097361 5.319247 31 H 2.150227 3.393992 10.151161 7.920328 6.061716 32 H 1.083970 2.143768 8.921101 6.239630 5.338136 33 H 2.161021 1.082895 6.721735 4.205292 3.408619 34 H 8.727299 7.581085 1.093307 3.457757 4.780315 35 H 9.053741 7.790431 1.095321 3.501516 5.182068 36 H 8.793043 7.525688 1.094443 4.079397 4.448807 37 H 4.065146 3.176124 4.900646 2.076817 2.981005 38 H 4.665882 3.638007 5.039610 2.073266 3.770080 39 H 5.340449 4.598150 5.174838 2.043154 4.576423 21 22 23 24 25 21 N 0.000000 22 C 3.421140 0.000000 23 H 3.114332 5.104681 0.000000 24 H 5.617748 6.716509 3.260742 0.000000 25 H 6.880445 8.777137 4.354118 2.476091 0.000000 26 H 6.637915 9.275201 4.859023 4.289022 2.476860 27 H 5.011441 7.948748 4.477680 4.951661 4.288746 28 H 3.099020 5.607908 3.466937 4.286479 4.953173 29 H 4.381928 6.279854 2.374433 5.138883 5.708280 30 H 6.248442 7.380634 4.667839 7.114602 7.763372 31 H 6.933319 6.861268 5.836927 8.005460 9.241265 32 H 6.125316 4.991880 5.480519 7.260373 9.060007 33 H 4.200185 3.154621 3.708398 5.312228 7.349258 34 H 3.689558 4.790390 6.497380 8.050980 9.237510 35 H 4.310788 4.880357 6.583648 7.407476 8.736950 36 H 3.547789 5.367278 5.721775 6.865808 7.797285 37 H 2.980832 1.100933 4.573399 6.642359 8.567944 38 H 3.888484 1.098373 4.915301 6.076721 8.294921 39 H 4.359283 1.095089 6.153308 7.746681 9.853155 26 27 28 29 30 26 H 0.000000 27 H 2.475712 0.000000 28 H 4.292355 2.481580 0.000000 29 H 6.111689 6.013727 5.528604 0.000000 30 H 8.400898 8.458426 7.919670 2.468595 0.000000 31 H 10.219316 10.123372 9.056228 4.282866 2.477095 32 H 10.224103 9.891963 8.311916 4.943346 4.286705 33 H 8.420576 7.883639 6.059187 4.275433 4.950628 34 H 8.518652 6.269673 4.336275 8.032465 9.889245 35 H 8.250103 6.186820 4.078668 8.494752 10.488580 36 H 6.945530 4.691409 2.877903 7.525500 9.666543 37 H 9.016994 7.749037 5.574215 5.416961 6.388492 38 H 9.060994 7.973880 5.642525 6.243743 7.359036 39 H 10.367516 8.995049 6.636819 7.162826 8.026714 31 32 33 34 35 31 H 0.000000 32 H 2.477434 0.000000 33 H 4.299438 2.489409 0.000000 34 H 10.378334 9.212510 7.179948 0.000000 35 H 10.901402 9.493502 7.222824 1.762784 0.000000 36 H 10.452077 9.409096 7.182004 1.768726 1.759687 37 H 5.928582 4.280487 2.634094 5.076259 5.440098 38 H 6.764582 4.722531 2.677199 5.477067 5.262659 39 H 7.235086 5.246294 3.811493 5.265317 5.416127 36 37 38 39 36 H 0.000000 37 H 5.605264 0.000000 38 H 5.788925 1.771658 0.000000 39 H 6.100833 1.771000 1.777060 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2881897 0.2199382 0.1466511 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.1396401553 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.1084743224 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46350425 A.U. after 11 cycles Convg = 0.3390D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13884442D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000332524 0.000298030 -0.000169140 2 16 0.000071379 0.000010137 -0.000661188 3 7 -0.000346547 -0.002312350 -0.001840386 4 6 -0.000047270 -0.000568755 -0.000937976 5 6 0.000039864 0.000523100 0.001495349 6 13 0.001214573 -0.000188835 -0.001253841 7 8 0.000760864 -0.000838028 0.000862744 8 6 -0.000160101 0.000341043 0.000022971 9 6 -0.000323239 0.000242674 -0.000058593 10 6 -0.000221132 0.000058148 -0.000102461 11 6 0.000224737 0.000045495 -0.000221320 12 6 0.000685438 0.000197014 -0.000336678 13 6 -0.000160812 0.000839858 0.001830499 14 6 -0.000178524 0.000085630 0.000282462 15 6 0.000204611 -0.000659107 -0.000961114 16 6 0.000546212 0.000082390 0.000017478 17 6 0.000456751 0.000855721 0.001549588 18 6 -0.000631456 -0.000019760 0.001429872 19 8 -0.000733117 -0.000661381 0.001520683 20 6 0.000095526 0.001088726 -0.001848928 21 7 -0.001600064 0.000515700 -0.000901062 22 6 -0.000069807 -0.000035763 -0.000173664 23 1 0.000010908 0.000019212 0.000027028 24 1 -0.000044287 0.000039728 0.000021984 25 1 -0.000057333 0.000026019 -0.000002225 26 1 -0.000045035 -0.000004788 -0.000005721 27 1 0.000023411 -0.000006220 -0.000019982 28 1 0.000085932 0.000024992 -0.000040311 29 1 -0.000031757 0.000090070 0.000199859 30 1 -0.000051434 -0.000015438 -0.000026114 31 1 0.000036682 -0.000148893 -0.000229526 32 1 0.000080534 -0.000029678 -0.000054966 33 1 0.000081119 0.000068726 0.000163396 34 1 -0.000198716 -0.000043720 0.000115000 35 1 0.000035967 0.000038893 0.000255100 36 1 -0.000105632 -0.000001717 0.000193598 37 1 -0.000090482 0.000068853 -0.000053995 38 1 0.000052047 -0.000032016 0.000006799 39 1 0.000057664 0.000006291 -0.000095223 ------------------------------------------------------------------- Cartesian Forces: Max 0.002312350 RMS 0.000607043 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.890621 -1.383886 -0.631208 2 16 0 1.089629 0.009836 -1.487822 3 7 0 -0.455635 -0.112241 -1.155297 4 6 0 -0.896454 -0.561517 0.146348 5 6 0 -2.406104 -0.725971 0.187126 6 13 0 1.324877 2.557802 0.381619 7 8 0 1.806779 1.206182 -0.712384 8 6 0 1.700010 -2.645311 -1.186535 9 6 0 2.235685 -3.757695 -0.550623 10 6 0 2.941425 -3.607392 0.638510 11 6 0 3.119796 -2.343798 1.187873 12 6 0 2.599633 -1.222872 0.550434 13 6 0 -2.967067 -1.658837 1.052065 14 6 0 -4.347091 -1.779656 1.151421 15 6 0 -5.170061 -0.970866 0.378046 16 6 0 -4.609107 -0.065484 -0.515842 17 6 0 -3.228708 0.055683 -0.618702 18 6 0 2.916015 3.241566 1.248473 19 8 0 0.120673 3.601216 -0.240938 20 6 0 -0.414060 0.455329 1.126796 21 7 0 0.161688 1.320030 1.631497 22 6 0 -1.168584 3.399620 -0.735691 23 1 0 -0.427794 -1.507155 0.462025 24 1 0 1.139571 -2.756249 -2.108955 25 1 0 2.101464 -4.741614 -0.984554 26 1 0 3.358364 -4.476959 1.133221 27 1 0 3.672230 -2.225041 2.112708 28 1 0 2.758256 -0.230535 0.952779 29 1 0 -2.324228 -2.289231 1.659072 30 1 0 -4.777326 -2.503616 1.833706 31 1 0 -6.247399 -1.055889 0.463065 32 1 0 -5.249094 0.552345 -1.135250 33 1 0 -2.773981 0.747613 -1.316634 34 1 0 2.696300 3.967614 2.035861 35 1 0 3.539885 3.747370 0.503797 36 1 0 3.524750 2.444549 1.686688 37 1 0 -1.796226 2.829280 -0.033684 38 1 0 -1.161365 2.851606 -1.687562 39 1 0 -1.654826 4.366799 -0.901096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.821493 0.000000 3 N 2.719681 1.585344 0.000000 4 C 3.008100 2.634669 1.445839 0.000000 5 C 4.423162 3.945506 2.446036 1.519129 0.000000 6 Al 4.108867 3.168956 3.558294 3.836641 4.974053 7 O 2.592696 1.595886 2.655734 3.342102 4.721304 8 C 1.391371 2.741012 3.326293 3.586140 4.736136 9 C 2.400111 4.047972 4.571452 4.528975 5.593016 10 C 2.767734 4.586368 5.193635 4.924316 6.091174 11 C 2.396113 4.101282 4.822239 4.515701 5.844179 12 C 1.387409 2.820314 3.671196 3.580964 5.043442 13 C 5.148411 5.068755 3.683979 2.512344 1.390337 14 C 6.499496 6.302842 4.821271 3.794856 2.409886 15 C 7.144397 6.605071 5.031321 4.299415 2.781345 16 C 6.633095 5.781523 4.202668 3.803727 2.404918 17 C 5.317898 4.405168 2.829500 2.530938 1.391769 18 C 5.097003 4.611623 5.328616 5.496639 6.722556 19 O 5.304363 3.923214 3.867550 4.302660 5.029154 20 C 3.432906 3.048897 2.351980 1.492635 2.499338 21 N 3.926857 3.508252 3.193541 2.620220 3.586904 22 C 5.679048 4.141964 3.607982 4.067267 4.404946 23 H 2.566203 2.899265 2.135952 1.101601 2.144652 24 H 2.152019 2.835406 3.231861 3.748151 4.686771 25 H 3.382846 4.883991 5.291409 5.266845 6.149503 26 H 3.851568 5.669952 6.231747 5.865840 6.942197 27 H 3.377980 4.962693 5.673010 5.244688 6.549902 28 H 2.142902 2.966248 3.845396 3.757231 5.244263 29 H 4.881596 5.181030 4.018905 2.704046 2.148746 30 H 7.196604 7.195217 5.773199 4.656188 3.390271 31 H 8.217808 7.666401 6.087208 5.383059 3.865299 32 H 7.414753 6.371658 4.839352 4.672115 3.386054 33 H 5.174129 3.937145 2.477925 2.716478 2.137306 34 H 6.033319 5.537305 6.063283 6.082037 7.175102 35 H 5.508004 4.892797 5.797703 6.194787 7.447540 36 H 4.764446 4.683498 5.518833 5.563823 6.890277 37 H 5.630332 4.288583 3.421658 3.512763 3.613933 38 H 5.326339 3.630775 3.092854 3.883660 4.226451 39 H 6.761169 5.182606 4.643756 5.095151 5.261649 6 7 8 9 10 6 Al 0.000000 7 O 1.804425 0.000000 8 C 5.447221 3.882038 0.000000 9 C 6.448577 4.984998 1.388787 0.000000 10 C 6.378780 5.126679 2.407799 1.390934 0.000000 11 C 5.281804 4.235251 2.782896 2.408968 1.389348 12 C 3.993369 2.850199 2.418619 2.787492 2.410501 13 C 6.053951 5.840481 5.269351 5.834590 6.235236 14 C 7.181737 7.089366 6.540858 7.081139 7.531677 15 C 7.391598 7.389511 7.242206 7.967052 8.533189 16 C 6.549750 6.543650 6.849109 7.777198 8.419511 17 C 5.291160 5.166096 5.648899 6.663789 7.284864 18 C 1.936670 3.036141 6.485619 7.258736 6.876113 19 O 1.710672 2.966716 6.512109 7.663077 7.790642 20 C 2.828352 2.979679 4.408487 5.252091 5.291824 21 N 2.108858 2.865845 5.102124 5.903084 5.743905 22 C 2.859089 3.696552 6.706213 7.927828 8.238861 23 H 4.427437 3.706043 2.922447 3.631047 3.974138 24 H 5.871663 4.253990 1.085015 2.152384 3.394066 25 H 7.466659 5.961309 2.143933 1.083701 2.150890 26 H 7.361239 6.173473 3.389150 2.147808 1.083847 27 H 5.601993 4.820202 3.866689 3.392053 2.149007 28 H 3.186788 2.396296 3.395246 3.869646 3.396393 29 H 6.200127 5.908209 4.941534 5.275599 5.523241 30 H 8.059986 7.974685 7.148273 7.512660 7.888341 31 H 8.390754 8.447983 8.270958 8.960470 9.538104 32 H 7.038454 7.098708 7.649685 8.656798 9.355973 33 H 4.791814 4.643142 5.616535 6.780954 7.446780 34 H 2.569998 3.996199 7.423423 8.159808 7.706712 35 H 2.517194 3.307626 6.863581 7.690172 7.380301 36 H 2.560366 3.200083 6.123052 6.718265 6.169679 37 H 3.160294 4.009579 6.597263 7.740269 8.020469 38 H 3.247958 3.531043 6.217282 7.517675 7.997634 39 H 3.714358 4.691249 7.778566 9.014783 9.331861 11 12 13 14 15 11 C 0.000000 12 C 1.390457 0.000000 13 C 6.126787 5.606233 0.000000 14 C 7.488257 6.994868 1.388862 0.000000 15 C 8.441711 7.775691 2.404327 1.389075 0.000000 16 C 8.235854 7.378511 2.773698 2.405578 1.390475 17 C 7.023156 6.080391 2.408215 2.784347 2.411672 18 C 5.589408 4.529742 7.659189 8.830334 9.158977 19 O 6.810244 5.481181 6.234914 7.131154 7.019896 20 C 4.508545 3.497270 3.315589 4.523771 5.021375 21 N 4.729782 3.684919 4.358726 5.492505 5.936909 22 C 7.421398 6.100903 5.658498 6.363097 6.029376 23 H 3.716479 3.042030 2.611334 3.988787 4.773233 24 H 3.867877 3.399319 5.297248 6.456566 7.013146 25 H 3.392044 3.871163 6.272267 7.410766 8.303631 26 H 2.147156 3.391813 6.925278 8.163934 9.251865 27 H 1.083793 2.143713 6.747282 8.089002 9.097698 28 H 2.156817 1.082487 5.901629 7.274970 7.983521 29 H 5.464650 5.158547 1.085862 2.146940 3.387902 30 H 7.925098 7.596487 2.145146 1.083851 2.150002 31 H 9.483058 8.849039 3.386893 2.146821 1.084027 32 H 9.155482 8.221645 3.857632 3.388319 2.148601 33 H 7.110976 6.020340 3.382162 3.866919 3.400928 34 H 6.382191 5.399721 8.043540 9.133603 9.434860 35 H 6.143839 5.058613 8.477505 9.652556 9.906600 36 H 4.831260 3.949290 7.706115 8.949654 9.432780 37 H 7.240180 6.007055 4.763708 5.399414 5.098371 38 H 7.320429 5.979558 5.577653 6.297402 5.911656 39 H 8.496641 7.172990 6.468779 7.017124 6.517956 16 17 18 19 20 16 C 0.000000 17 C 1.389519 0.000000 18 C 8.406952 7.168948 0.000000 19 O 5.990916 4.892020 3.187732 0.000000 20 C 4.535188 3.335975 4.343653 3.471777 0.000000 21 N 5.412134 4.261075 3.380137 2.951526 1.154952 22 C 4.887993 3.929340 4.543770 1.395566 3.564690 23 H 4.529682 3.384606 5.860880 5.185599 2.072065 24 H 6.544121 5.404598 7.099426 6.704103 4.816439 25 H 8.192536 7.180435 8.329530 8.606934 6.147673 26 H 9.255329 8.185573 7.732049 8.810668 6.209565 27 H 8.952849 7.764358 5.585925 7.217928 4.985396 28 H 7.514128 6.196387 3.488238 4.802512 3.250273 29 H 3.859530 3.391897 7.630102 6.654693 3.385952 30 H 3.390156 3.868143 9.619621 8.097130 5.319133 31 H 2.150154 3.393863 10.151510 7.920643 6.062357 32 H 1.083957 2.143701 8.920933 6.239375 5.338897 33 H 2.161037 1.082891 6.721282 4.204663 3.409547 34 H 8.726170 7.579950 1.093344 3.457155 4.778795 35 H 9.054479 7.791175 1.095260 3.502428 5.182600 36 H 8.792669 7.525338 1.094453 4.079383 4.447999 37 H 4.065025 3.176018 4.900931 2.076858 2.982069 38 H 4.665755 3.637795 5.039583 2.073224 3.771103 39 H 5.340536 4.598105 5.174880 2.043116 4.577274 21 22 23 24 25 21 N 0.000000 22 C 3.420220 0.000000 23 H 3.115787 5.104874 0.000000 24 H 5.618121 6.716260 3.259878 0.000000 25 H 6.881132 8.776950 4.353327 2.476124 0.000000 26 H 6.638682 9.275052 4.858521 4.289008 2.476855 27 H 5.012284 7.948816 4.477757 4.951664 4.288762 28 H 3.099528 5.607943 3.467205 4.286442 4.953229 29 H 4.382613 6.279604 2.375085 5.139459 5.708738 30 H 6.249401 7.380584 4.668284 7.114637 7.763309 31 H 6.934452 6.861701 5.837075 8.004613 9.240329 32 H 6.125421 4.991711 5.480672 7.260161 9.059769 33 H 4.199678 3.154035 3.708397 5.312317 7.349276 34 H 3.687475 4.789724 6.496924 8.050667 9.237283 35 H 4.309978 4.881285 6.584395 7.408444 8.737683 36 H 3.546516 5.367259 5.721745 6.866169 7.797578 37 H 2.980619 1.100926 4.574167 6.642573 8.568231 38 H 3.887461 1.098376 4.915044 6.076176 8.294412 39 H 4.358504 1.095091 6.153621 7.746314 9.852912 26 27 28 29 30 26 H 0.000000 27 H 2.475690 0.000000 28 H 4.292413 2.481701 0.000000 29 H 6.111835 6.013935 5.528899 0.000000 30 H 8.400846 8.458749 7.920096 2.468633 0.000000 31 H 10.218782 10.123600 9.056646 4.282853 2.477031 32 H 10.223903 9.892074 8.312064 4.943443 4.286743 33 H 8.420428 7.883572 6.059097 4.275456 4.950608 34 H 8.518445 6.269556 4.336053 8.030927 9.888012 35 H 8.250377 6.186745 4.078757 8.494883 10.489017 36 H 6.945595 4.691302 2.877883 7.524625 9.665941 37 H 9.017349 7.749656 5.574843 5.416951 6.388574 38 H 9.060498 7.973584 5.642200 6.243430 7.358866 39 H 10.367380 8.995159 6.636838 7.162771 8.026939 31 32 33 34 35 31 H 0.000000 32 H 2.477427 0.000000 33 H 4.299370 2.489420 0.000000 34 H 10.377814 9.211368 7.178552 0.000000 35 H 10.902472 9.494251 7.223394 1.762772 0.000000 36 H 10.452044 9.408725 7.181473 1.768609 1.759774 37 H 5.929101 4.280207 2.633496 5.075590 5.441126 38 H 6.764722 4.722412 2.676734 5.476398 5.263668 39 H 7.235897 5.246298 3.810995 5.264728 5.416866 36 37 38 39 36 H 0.000000 37 H 5.605398 0.000000 38 H 5.788863 1.771683 0.000000 39 H 6.100793 1.770978 1.777032 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2881714 0.2199300 0.1466504 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.0823471722 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.0511816616 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46351185 A.U. after 9 cycles Convg = 0.4403D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13848777D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000344805 0.000296140 -0.000177684 2 16 -0.000121786 0.000019546 -0.000634385 3 7 -0.000201458 -0.002242694 -0.001792014 4 6 0.000185260 0.000036528 -0.000130354 5 6 0.000062199 0.000555446 0.001533555 6 13 0.001226697 -0.000217956 -0.001310978 7 8 0.000770657 -0.000745682 0.000911134 8 6 -0.000162067 0.000326655 0.000027368 9 6 -0.000324656 0.000231655 -0.000052119 10 6 -0.000215993 0.000051670 -0.000098396 11 6 0.000228656 0.000039531 -0.000217514 12 6 0.000676390 0.000189220 -0.000340383 13 6 -0.000140024 0.000828661 0.001779088 14 6 -0.000189094 0.000080317 0.000258989 15 6 0.000191301 -0.000639478 -0.000942117 16 6 0.000540309 0.000056571 0.000003580 17 6 0.000497366 0.000819992 0.001509240 18 6 -0.000657006 -0.000024076 0.001481751 19 8 -0.000723008 -0.000634697 0.001505507 20 6 -0.000342754 0.000240465 -0.002903795 21 7 -0.001424114 0.000723893 -0.000607266 22 6 -0.000070183 -0.000023781 -0.000194710 23 1 0.000005403 -0.000029607 0.000011692 24 1 -0.000041167 0.000034151 0.000020104 25 1 -0.000053205 0.000020426 -0.000000255 26 1 -0.000040470 -0.000004495 -0.000004134 27 1 0.000023098 -0.000005451 -0.000019065 28 1 0.000087498 0.000015609 -0.000040325 29 1 -0.000028385 0.000083468 0.000175591 30 1 -0.000045523 -0.000013104 -0.000021955 31 1 0.000026767 -0.000136644 -0.000206010 32 1 0.000066508 -0.000025325 -0.000050490 33 1 0.000070805 0.000064828 0.000142962 34 1 -0.000185853 -0.000042310 0.000103868 35 1 0.000042415 0.000040426 0.000229819 36 1 -0.000099144 -0.000001254 0.000179533 37 1 -0.000080783 0.000061797 -0.000045129 38 1 0.000046467 -0.000036763 0.000009294 39 1 0.000054076 0.000006322 -0.000093998 ------------------------------------------------------------------- Cartesian Forces: Max 0.002903795 RMS 0.000616730 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000030434 Magnitude of corrector gradient = 0.0067259618 Magnitude of analytic gradient = 0.0066709501 Magnitude of difference = 0.0012757744 Angle between gradients (degrees)= 10.9189 Pt 19 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.890673 -1.383926 -0.631248 2 16 0 1.089762 0.009628 -1.487975 3 7 0 -0.455569 -0.112385 -1.155457 4 6 0 -0.896243 -0.561512 0.146253 5 6 0 -2.406070 -0.726142 0.186852 6 13 0 1.324843 2.557842 0.381734 7 8 0 1.806476 1.206105 -0.712472 8 6 0 1.699974 -2.645327 -1.186567 9 6 0 2.235580 -3.757707 -0.550626 10 6 0 2.941363 -3.607358 0.638475 11 6 0 3.119884 -2.343752 1.187774 12 6 0 2.599748 -1.222829 0.550331 13 6 0 -2.967061 -1.658665 1.052171 14 6 0 -4.347077 -1.779518 1.151546 15 6 0 -5.170074 -0.971049 0.377865 16 6 0 -4.609182 -0.065375 -0.515760 17 6 0 -3.228783 0.055788 -0.618653 18 6 0 2.915894 3.241569 1.248800 19 8 0 0.120647 3.601200 -0.240908 20 6 0 -0.414050 0.455154 1.127580 21 7 0 0.161762 1.320617 1.631291 22 6 0 -1.168571 3.399600 -0.735739 23 1 0 -0.427699 -1.507457 0.461324 24 1 0 1.139558 -2.756275 -2.108999 25 1 0 2.101347 -4.741665 -0.984477 26 1 0 3.358288 -4.476910 1.133228 27 1 0 3.672357 -2.225007 2.112588 28 1 0 2.758188 -0.230464 0.952673 29 1 0 -2.324133 -2.288986 1.659135 30 1 0 -4.777227 -2.503294 1.834060 31 1 0 -6.247389 -1.056206 0.462896 32 1 0 -5.249284 0.552602 -1.134913 33 1 0 -2.774236 0.747733 -1.316696 34 1 0 2.695827 3.967535 2.036113 35 1 0 3.540095 3.747486 0.504430 36 1 0 3.524513 2.444534 1.687126 37 1 0 -1.796172 2.829391 -0.033606 38 1 0 -1.161395 2.851426 -1.687506 39 1 0 -1.654792 4.366760 -0.901248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.821382 0.000000 3 N 2.719643 1.585402 0.000000 4 C 3.007951 2.634600 1.445807 0.000000 5 C 4.423118 3.945535 2.446007 1.519319 0.000000 6 Al 4.108994 3.169301 3.558502 3.836541 4.974158 7 O 2.592672 1.595820 2.655465 3.341641 4.721007 8 C 1.391359 2.740802 3.326128 3.585950 4.735943 9 C 2.400061 4.047757 4.571266 4.528755 5.592779 10 C 2.767633 4.586153 5.193473 4.924091 6.091010 11 C 2.396052 4.101150 4.822198 4.515576 5.844201 12 C 1.387396 2.820231 3.671207 3.580862 5.043514 13 C 5.148491 5.068862 3.684047 2.512513 1.390355 14 C 6.499567 6.302962 4.821352 3.795051 2.409926 15 C 7.144433 6.605197 5.031396 4.299651 2.781399 16 C 6.633252 5.781764 4.202848 3.803989 2.404991 17 C 5.318060 4.405415 2.829692 2.531182 1.391801 18 C 5.097143 4.611957 5.328811 5.496492 6.722631 19 O 5.304417 3.923487 3.867705 4.302572 5.029232 20 C 3.433284 3.049766 2.352888 1.493024 2.499715 21 N 3.927183 3.508518 3.193832 2.620519 3.587394 22 C 5.679085 4.142201 3.608126 4.067244 4.405034 23 H 2.565896 2.898965 2.135646 1.101642 2.144701 24 H 2.152037 2.835201 3.231690 3.748017 4.686561 25 H 3.382833 4.883810 5.291245 5.266666 6.149247 26 H 3.851470 5.669739 6.231585 5.865620 6.942025 27 H 3.377936 4.962605 5.673012 5.244597 6.549988 28 H 2.142863 2.966151 3.845307 3.756963 5.244210 29 H 4.881555 5.180985 4.018837 2.704043 2.148677 30 H 7.196639 7.195294 5.773248 4.656313 3.390272 31 H 8.217822 7.666530 6.087286 5.383284 3.865342 32 H 7.415039 6.372046 4.839663 4.672430 3.386165 33 H 5.174474 3.937590 2.478310 2.716836 2.137408 34 H 6.033343 5.537479 6.063264 6.081678 7.174938 35 H 5.508335 4.893403 5.798203 6.194905 7.447892 36 H 4.764599 4.683807 5.518982 5.563603 6.890271 37 H 5.630457 4.288924 3.421961 3.512897 3.614194 38 H 5.326257 3.630887 3.092806 3.883442 4.226279 39 H 6.761185 5.182801 4.643868 5.095147 5.261752 6 7 8 9 10 6 Al 0.000000 7 O 1.804564 0.000000 8 C 5.447317 3.881963 0.000000 9 C 6.448635 4.984952 1.388770 0.000000 10 C 6.378773 5.126641 2.407764 1.390933 0.000000 11 C 5.281809 4.235264 2.782910 2.409003 1.389352 12 C 3.993405 2.850205 2.418659 2.787531 2.410487 13 C 6.053831 5.840165 5.269409 5.834588 6.235224 14 C 7.181642 7.089056 6.540889 7.081102 7.531640 15 C 7.391687 7.389254 7.242114 7.966885 8.533079 16 C 6.549765 6.543396 6.849203 7.777230 8.419539 17 C 5.291177 5.165836 5.648999 6.663830 7.284896 18 C 1.936680 3.036530 6.485756 7.258831 6.876114 19 O 1.710662 2.966627 6.512116 7.663053 7.790575 20 C 2.828663 2.980009 4.408782 5.252153 5.291693 21 N 2.108288 2.865558 5.102464 5.903461 5.744284 22 C 2.859093 3.696331 6.706186 7.927770 8.238778 23 H 4.427685 3.705773 2.921863 3.630526 3.973857 24 H 5.871790 4.253882 1.085014 2.152360 3.394032 25 H 7.466746 5.961283 2.143962 1.083706 2.150872 26 H 7.361208 6.173442 3.389123 2.147811 1.083849 27 H 5.601993 4.820271 3.866703 3.392080 2.149013 28 H 3.186707 2.396287 3.395251 3.869686 3.396422 29 H 6.199881 5.907801 4.941502 5.275526 5.523160 30 H 8.059753 7.974309 7.148321 7.512639 7.888283 31 H 8.390866 8.447738 8.270829 8.960251 9.537943 32 H 7.038491 7.098540 7.649941 8.656982 9.356114 33 H 4.792035 4.643071 5.616791 6.781158 7.446984 34 H 2.569787 3.996394 7.423432 8.159804 7.706665 35 H 2.517468 3.308309 6.863934 7.690437 7.380392 36 H 2.560358 3.200536 6.123214 6.718384 6.169695 37 H 3.160219 4.009363 6.597340 7.740297 8.020453 38 H 3.247973 3.530727 6.217128 7.517485 7.997419 39 H 3.714358 4.691029 7.778511 9.014704 9.331771 11 12 13 14 15 11 C 0.000000 12 C 1.390447 0.000000 13 C 6.126878 5.606351 0.000000 14 C 7.488337 6.994980 1.388857 0.000000 15 C 8.441781 7.775813 2.404323 1.389074 0.000000 16 C 8.235988 7.378681 2.773724 2.405597 1.390471 17 C 7.023286 6.080556 2.408216 2.784338 2.411650 18 C 5.589378 4.529752 7.658990 8.830148 9.159015 19 O 6.810214 5.481173 6.234756 7.131031 7.019977 20 C 4.508457 3.497402 3.315387 4.523609 5.021543 21 N 4.730200 3.685291 4.359018 5.492779 5.937279 22 C 7.421377 6.100906 5.658378 6.363019 6.029487 23 H 3.716512 3.042100 2.611576 3.988979 4.773345 24 H 3.867891 3.399360 5.297364 6.456653 7.013057 25 H 3.392061 3.871207 6.272287 7.410741 8.303438 26 H 2.147132 3.391784 6.925252 8.163878 9.251734 27 H 1.083793 2.143712 6.747378 8.089091 9.097816 28 H 2.156869 1.082483 5.901537 7.274882 7.983496 29 H 5.464660 5.158561 1.085848 2.146976 3.387918 30 H 7.925119 7.596533 2.145099 1.083839 2.150025 31 H 9.483092 8.849138 3.386850 2.146766 1.084015 32 H 9.155693 8.221892 3.857665 3.388312 2.148554 33 H 7.111280 6.020682 3.382228 3.866917 3.400852 34 H 6.382151 5.399690 8.043046 9.133103 9.434607 35 H 6.143836 5.058695 8.477593 9.652669 9.906949 36 H 4.831228 3.949309 7.705839 8.949379 9.432720 37 H 7.240220 6.007128 4.763669 5.399420 5.098614 38 H 7.320278 5.979437 5.577382 6.297176 5.911563 39 H 8.496618 7.172984 6.468667 7.017057 6.518094 16 17 18 19 20 16 C 0.000000 17 C 1.389522 0.000000 18 C 8.406922 7.168935 0.000000 19 O 5.990877 4.891964 3.187784 0.000000 20 C 4.535489 3.336397 4.343654 3.472213 0.000000 21 N 5.412275 4.261201 3.379586 2.950912 1.155124 22 C 4.887970 3.929282 4.543811 1.395558 3.565252 23 H 4.529801 3.384695 5.861142 5.185768 2.072661 24 H 6.544262 5.404741 7.099600 6.704135 4.816888 25 H 8.192593 7.180506 8.329648 8.606942 6.147758 26 H 9.255343 8.185593 7.732011 8.810586 6.209333 27 H 8.952995 7.764499 5.585859 7.217914 4.985201 28 H 7.514100 6.196355 3.488205 4.802385 3.250193 29 H 3.859542 3.391854 7.629764 6.654427 3.385450 30 H 3.390183 3.868124 9.619256 8.096883 5.318726 31 H 2.150171 3.393857 10.151565 7.920773 6.062496 32 H 1.083963 2.143776 8.920917 6.239339 5.339276 33 H 2.160943 1.082897 6.721500 4.204752 3.410361 34 H 8.725800 7.579614 1.093306 3.456961 4.778450 35 H 9.054801 7.791512 1.095292 3.502792 5.182955 36 H 8.792574 7.525272 1.094446 4.079398 4.447808 37 H 4.065117 3.176087 4.900819 2.076742 2.982552 38 H 4.665614 3.637599 5.039682 2.073268 3.771652 39 H 5.340491 4.598020 5.174933 2.043115 4.577800 21 22 23 24 25 21 N 0.000000 22 C 3.419765 0.000000 23 H 3.116776 5.105003 0.000000 24 H 5.618443 6.716256 3.259202 0.000000 25 H 6.881533 8.776925 4.352759 2.476158 0.000000 26 H 6.639063 9.274961 4.858271 4.288984 2.476827 27 H 5.012721 7.948821 4.477947 4.951678 4.288759 28 H 3.099645 5.607810 3.467277 4.286434 4.953274 29 H 4.382885 6.279391 2.375290 5.139489 5.708695 30 H 6.249562 7.380408 4.668457 7.114777 7.763326 31 H 6.934814 6.861875 5.837159 8.004490 9.240069 32 H 6.125452 4.991689 5.480830 7.260496 9.060004 33 H 4.199870 3.154055 3.708568 5.312589 7.349501 34 H 3.686671 4.789498 6.497070 8.050686 9.237290 35 H 4.309599 4.881657 6.584806 7.408879 8.737993 36 H 3.546040 5.367258 5.721958 6.866366 7.797712 37 H 2.980233 1.100915 4.574487 6.642698 8.568296 38 H 3.886971 1.098365 4.914839 6.076048 8.294261 39 H 4.358052 1.095082 6.153762 7.746269 9.852863 26 27 28 29 30 26 H 0.000000 27 H 2.475652 0.000000 28 H 4.292438 2.481796 0.000000 29 H 6.111751 6.013951 5.528706 0.000000 30 H 8.400769 8.458753 7.919916 2.468643 0.000000 31 H 10.218590 10.123682 9.056607 4.282834 2.477000 32 H 10.224028 9.892273 8.312088 4.943464 4.286740 33 H 8.420622 7.883891 6.059258 4.275491 4.950598 34 H 8.518375 6.269532 4.336004 8.030328 9.887315 35 H 8.250402 6.186626 4.078773 8.494793 10.488947 36 H 6.945562 4.691214 2.877897 7.524204 9.665479 37 H 9.017317 7.749704 5.574734 5.416816 6.388458 38 H 9.060276 7.973460 5.641961 6.243060 7.358580 39 H 10.367284 8.995173 6.636707 7.162579 8.026778 31 32 33 34 35 31 H 0.000000 32 H 2.477392 0.000000 33 H 4.299295 2.489375 0.000000 34 H 10.377577 9.210970 7.178443 0.000000 35 H 10.902845 9.494625 7.223973 1.762742 0.000000 36 H 10.451985 9.408657 7.181665 1.768627 1.759744 37 H 5.929394 4.280260 2.633672 5.075152 5.441335 38 H 6.764699 4.722371 2.676617 5.476240 5.264173 39 H 7.236118 5.246215 3.810919 5.264538 5.417221 36 37 38 39 36 H 0.000000 37 H 5.605241 0.000000 38 H 5.788907 1.771670 0.000000 39 H 6.100806 1.770959 1.777042 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2881622 0.2199264 0.1466504 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.0584916478 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.0273263114 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46351118 A.U. after 8 cycles Convg = 0.4493D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13832499D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000351934 0.000296596 -0.000190434 2 16 -0.000181119 0.000080691 -0.000600593 3 7 -0.000188412 -0.002191818 -0.001713298 4 6 0.000091678 -0.000069088 -0.000139882 5 6 0.000098468 0.000651449 0.001610947 6 13 0.001230004 -0.000239507 -0.001358019 7 8 0.000808231 -0.000716652 0.000921741 8 6 -0.000154847 0.000313112 0.000026899 9 6 -0.000314601 0.000219915 -0.000041693 10 6 -0.000202356 0.000048401 -0.000090938 11 6 0.000226573 0.000036408 -0.000211477 12 6 0.000656739 0.000180716 -0.000337677 13 6 -0.000112097 0.000818000 0.001727163 14 6 -0.000175443 0.000067919 0.000238107 15 6 0.000192854 -0.000605624 -0.000884554 16 6 0.000536329 0.000025273 0.000002499 17 6 0.000516701 0.000795321 0.001469401 18 6 -0.000637598 -0.000029415 0.001433586 19 8 -0.000710735 -0.000613958 0.001488206 20 6 -0.000132034 0.000527062 -0.002964060 21 7 -0.001651510 0.000355297 -0.000708275 22 6 -0.000070776 -0.000030319 -0.000167266 23 1 -0.000004648 0.000023708 0.000063845 24 1 -0.000044085 0.000038965 0.000020875 25 1 -0.000056681 0.000025122 -0.000001270 26 1 -0.000042447 -0.000005270 -0.000006061 27 1 0.000023217 -0.000006912 -0.000019266 28 1 0.000101798 0.000014902 -0.000040790 29 1 -0.000031748 0.000079504 0.000194872 30 1 -0.000054709 -0.000022430 -0.000024617 31 1 0.000017423 -0.000133784 -0.000211219 32 1 0.000080057 -0.000030107 -0.000060319 33 1 0.000086343 0.000067570 0.000158953 34 1 -0.000184786 -0.000028669 0.000129620 35 1 0.000020134 0.000029367 0.000238333 36 1 -0.000099384 -0.000003268 0.000190635 37 1 -0.000095249 0.000057537 -0.000048832 38 1 0.000053629 -0.000038056 0.000003214 39 1 0.000053152 0.000012040 -0.000098359 ------------------------------------------------------------------- Cartesian Forces: Max 0.002964060 RMS 0.000617482 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002526 Magnitude of corrector gradient = 0.0064901121 Magnitude of analytic gradient = 0.0066790924 Magnitude of difference = 0.0003785212 Angle between gradients (degrees)= 2.8544 Pt 19 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.890608 -1.383923 -0.631211 2 16 0 1.089595 0.009775 -1.487862 3 7 0 -0.455487 -0.112080 -1.155227 4 6 0 -0.896143 -0.560932 0.147036 5 6 0 -2.406043 -0.726033 0.186932 6 13 0 1.324847 2.557815 0.381657 7 8 0 1.806667 1.206256 -0.712410 8 6 0 1.700022 -2.645351 -1.186548 9 6 0 2.235689 -3.757725 -0.550614 10 6 0 2.941432 -3.607384 0.638512 11 6 0 3.119801 -2.343785 1.187867 12 6 0 2.599591 -1.222885 0.550438 13 6 0 -2.967054 -1.658864 1.051895 14 6 0 -4.347064 -1.779617 1.151434 15 6 0 -5.170077 -0.970860 0.378103 16 6 0 -4.609192 -0.065464 -0.515814 17 6 0 -3.228789 0.055622 -0.618858 18 6 0 2.916040 3.241565 1.248411 19 8 0 0.120715 3.601239 -0.241007 20 6 0 -0.414025 0.454929 1.126423 21 7 0 0.161540 1.319819 1.631562 22 6 0 -1.168573 3.399609 -0.735670 23 1 0 -0.427779 -1.507115 0.461766 24 1 0 1.139614 -2.756283 -2.108985 25 1 0 2.101490 -4.741651 -0.984533 26 1 0 3.358382 -4.476939 1.133233 27 1 0 3.672223 -2.225025 2.112710 28 1 0 2.758067 -0.230526 0.952799 29 1 0 -2.324198 -2.289235 1.658911 30 1 0 -4.777236 -2.503532 1.833804 31 1 0 -6.247381 -1.055873 0.463193 32 1 0 -5.249210 0.552423 -1.135130 33 1 0 -2.774140 0.747577 -1.316815 34 1 0 2.696311 3.967597 2.035784 35 1 0 3.539913 3.747382 0.503760 36 1 0 3.524760 2.444541 1.686621 37 1 0 -1.796134 2.829267 -0.033623 38 1 0 -1.161426 2.851595 -1.687527 39 1 0 -1.654833 4.366770 -0.901016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.821502 0.000000 3 N 2.719622 1.585173 0.000000 4 C 3.008150 2.634721 1.446214 0.000000 5 C 4.423053 3.945357 2.446017 1.519424 0.000000 6 Al 4.108928 3.169062 3.558081 3.835940 4.974045 7 O 2.592811 1.595958 2.655454 3.341674 4.721174 8 C 1.391375 2.741005 3.326359 3.586547 4.736032 9 C 2.400106 4.047965 4.571511 4.529301 5.592924 10 C 2.767707 4.586350 5.193622 4.924368 6.091108 11 C 2.396099 4.101281 4.822166 4.515495 5.844138 12 C 1.387402 2.820320 3.671060 3.580652 5.043350 13 C 5.148332 5.068641 3.684005 2.512548 1.390348 14 C 6.499458 6.302783 4.821383 3.795111 2.409951 15 C 7.144412 6.605072 5.031497 4.299761 2.781433 16 C 6.633179 5.781584 4.202890 3.804155 2.405009 17 C 5.317957 4.405191 2.829667 2.531397 1.391831 18 C 5.097022 4.611676 5.328378 5.495885 6.722585 19 O 5.304397 3.923262 3.867369 4.302121 5.029207 20 C 3.432491 3.048528 2.351414 1.491179 2.499091 21 N 3.926836 3.508319 3.193313 2.619110 3.586775 22 C 5.679057 4.141991 3.607836 4.066851 4.404935 23 H 2.566066 2.899039 2.135780 1.101673 2.144564 24 H 2.152018 2.835379 3.231998 3.748800 4.686665 25 H 3.382846 4.883987 5.291521 5.267320 6.149421 26 H 3.851541 5.669932 6.231744 5.865891 6.942145 27 H 3.377973 4.962702 5.672913 5.244335 6.549879 28 H 2.142871 2.966204 3.845092 3.756550 5.244055 29 H 4.881479 5.180889 4.018887 2.704096 2.148725 30 H 7.196525 7.195129 5.773288 4.656368 3.390316 31 H 8.217799 7.666384 6.087369 5.383370 3.865358 32 H 7.414875 6.371761 4.839601 4.672547 3.386132 33 H 5.174285 3.937266 2.478159 2.716970 2.137353 34 H 6.033307 5.537325 6.063015 6.081174 7.175127 35 H 5.508054 4.892885 5.797492 6.194144 7.447565 36 H 4.764445 4.683530 5.518585 5.563054 6.890286 37 H 5.630289 4.288563 3.421528 3.512275 3.613973 38 H 5.326381 3.630827 3.092744 3.883470 4.226357 39 H 6.761170 5.182632 4.643613 5.094730 5.261615 6 7 8 9 10 6 Al 0.000000 7 O 1.804396 0.000000 8 C 5.447290 3.882147 0.000000 9 C 6.448628 4.985112 1.388785 0.000000 10 C 6.378793 5.126774 2.407790 1.390934 0.000000 11 C 5.281810 4.235347 2.782906 2.408983 1.389348 12 C 3.993389 2.850306 2.418627 2.787499 2.410487 13 C 6.053926 5.840385 5.269286 5.834534 6.235208 14 C 7.181675 7.089270 6.540864 7.081138 7.531666 15 C 7.391590 7.389452 7.242259 7.967088 8.533208 16 C 6.549799 6.543635 6.849225 7.777300 8.419596 17 C 5.291276 5.166093 5.648956 6.663841 7.284931 18 C 1.936665 3.036118 6.485639 7.258748 6.876098 19 O 1.710666 2.966580 6.512154 7.663114 7.790651 20 C 2.828513 2.979475 4.408035 5.251656 5.291459 21 N 2.109071 2.865927 5.102083 5.903002 5.743803 22 C 2.859052 3.696402 6.706241 7.927841 8.238839 23 H 4.427389 3.705917 2.922337 3.631007 3.974160 24 H 5.871733 4.254069 1.085012 2.152390 3.394062 25 H 7.466717 5.961424 2.143936 1.083700 2.150893 26 H 7.361243 6.173567 3.389138 2.147802 1.083846 27 H 5.601989 4.820300 3.866698 3.392063 2.149006 28 H 3.186717 2.396336 3.395239 3.869659 3.396405 29 H 6.200065 5.908101 4.941437 5.275512 5.523186 30 H 8.059862 7.974553 7.148252 7.512627 7.888285 31 H 8.390711 8.447897 8.270991 8.960485 9.538094 32 H 7.038499 7.098703 7.649851 8.656947 9.356089 33 H 4.792022 4.643219 5.616676 6.781090 7.446929 34 H 2.569929 3.996129 7.423416 8.159794 7.706672 35 H 2.517239 3.307648 6.863628 7.690210 7.380307 36 H 2.560347 3.200085 6.123053 6.718260 6.169651 37 H 3.160169 4.009375 6.597256 7.740241 8.020397 38 H 3.247981 3.530944 6.217337 7.517717 7.997644 39 H 3.714305 4.691097 7.778587 9.014785 9.331823 11 12 13 14 15 11 C 0.000000 12 C 1.390450 0.000000 13 C 6.126778 5.606164 0.000000 14 C 7.488237 6.994796 1.388855 0.000000 15 C 8.441725 7.775665 2.404299 1.389056 0.000000 16 C 8.235934 7.378555 2.773671 2.405566 1.390476 17 C 7.023247 6.080448 2.408191 2.784345 2.411680 18 C 5.589394 4.529749 7.659218 8.830309 9.158999 19 O 6.810250 5.481184 6.234949 7.131167 7.019962 20 C 4.508270 3.496956 3.315363 4.523563 5.021244 21 N 4.729711 3.684870 4.358517 5.492226 5.936709 22 C 7.421369 6.100867 5.658451 6.363046 6.029389 23 H 3.716525 3.041976 2.611360 3.988822 4.773255 24 H 3.867884 3.399319 5.297189 6.456612 7.013241 25 H 3.392056 3.871170 6.272221 7.410793 8.303694 26 H 2.147149 3.391796 6.925265 8.163931 9.251887 27 H 1.083793 2.143716 6.747286 8.088968 9.097695 28 H 2.156843 1.082490 5.901438 7.274752 7.983347 29 H 5.464611 5.158441 1.085864 2.146912 3.387862 30 H 7.925020 7.596358 2.145135 1.083849 2.149993 31 H 9.483036 8.848979 3.386845 2.146785 1.083998 32 H 9.155581 8.221711 3.857603 3.388311 2.148611 33 H 7.111153 6.020493 3.382153 3.866917 3.400925 34 H 6.382151 5.399696 8.043557 9.133547 9.434847 35 H 6.143844 5.058650 8.477533 9.652544 9.906641 36 H 4.831233 3.949286 7.706131 8.949612 9.432782 37 H 7.240091 6.006951 4.763688 5.399391 5.098430 38 H 7.320435 5.979559 5.577541 6.297310 5.911622 39 H 8.496593 7.172941 6.468697 7.017031 6.517928 16 17 18 19 20 16 C 0.000000 17 C 1.389530 0.000000 18 C 8.407024 7.169090 0.000000 19 O 5.991013 4.892171 3.187723 0.000000 20 C 4.535105 3.335918 4.343910 3.472042 0.000000 21 N 5.412035 4.261094 3.380411 2.951788 1.155195 22 C 4.888039 3.929426 4.543745 1.395567 3.564810 23 H 4.529706 3.384605 5.860879 5.185558 2.071612 24 H 6.544270 5.404649 7.099435 6.704146 4.815968 25 H 8.192660 7.180489 8.329543 8.606980 6.147227 26 H 9.255415 8.185643 7.732027 8.810674 6.209221 27 H 8.952914 7.764456 5.585914 7.217932 4.985212 28 H 7.514025 6.196323 3.488231 4.802418 3.249947 29 H 3.859506 3.391883 7.630095 6.654695 3.385667 30 H 3.390150 3.868140 9.619528 8.097097 5.318880 31 H 2.150123 3.393841 10.151494 7.920684 6.062215 32 H 1.083955 2.143700 8.920990 6.239457 5.338833 33 H 2.161031 1.082890 6.721497 4.204870 3.409575 34 H 8.726202 7.580072 1.093325 3.457122 4.779117 35 H 9.054570 7.791321 1.095250 3.502421 5.182816 36 H 8.792725 7.525463 1.094448 4.079366 4.448191 37 H 4.065129 3.176179 4.900835 2.076837 2.982183 38 H 4.665751 3.637789 5.039597 2.073227 3.771065 39 H 5.340535 4.598146 5.174843 2.043090 4.577402 21 22 23 24 25 21 N 0.000000 22 C 3.420309 0.000000 23 H 3.115651 5.104760 0.000000 24 H 5.618089 6.716303 3.259739 0.000000 25 H 6.881045 8.776979 4.353298 2.476143 0.000000 26 H 6.638564 9.275027 4.858573 4.289005 2.476850 27 H 5.012217 7.948778 4.477837 4.951671 4.288767 28 H 3.099393 5.607789 3.467045 4.286415 4.953241 29 H 4.382341 6.279525 2.375136 5.139374 5.708664 30 H 6.249034 7.380496 4.668309 7.114673 7.763315 31 H 6.934211 6.861697 5.837071 8.004698 9.240374 32 H 6.125332 4.991757 5.480691 7.260371 9.059949 33 H 4.199834 3.154180 3.708423 5.312442 7.349408 34 H 3.687707 4.789665 6.496918 8.050651 9.237269 35 H 4.310267 4.881288 6.584382 7.408477 8.737721 36 H 3.546727 5.367217 5.721749 6.866157 7.797571 37 H 2.980564 1.100905 4.574059 6.642598 8.568227 38 H 3.887535 1.098363 4.914881 6.076242 8.294469 39 H 4.358563 1.095074 6.153484 7.746354 9.852932 26 27 28 29 30 26 H 0.000000 27 H 2.475678 0.000000 28 H 4.292430 2.481754 0.000000 29 H 6.111799 6.013910 5.528679 0.000000 30 H 8.400798 8.458646 7.919817 2.468584 0.000000 31 H 10.218773 10.123555 9.056434 4.282790 2.477018 32 H 10.224020 9.892150 8.311975 4.943418 4.286746 33 H 8.420577 7.883755 6.059137 4.275467 4.950606 34 H 8.518399 6.269521 4.336002 8.030908 9.887882 35 H 8.250373 6.186750 4.078808 8.494876 10.488942 36 H 6.945560 4.691284 2.877898 7.524607 9.665827 37 H 9.017274 7.749551 5.574594 5.416880 6.388505 38 H 9.060505 7.973583 5.642093 6.243302 7.358752 39 H 10.367337 8.995100 6.636673 7.162658 8.026810 31 32 33 34 35 31 H 0.000000 32 H 2.477418 0.000000 33 H 4.299333 2.489390 0.000000 34 H 10.377761 9.211374 7.178739 0.000000 35 H 10.902478 9.494335 7.223614 1.762741 0.000000 36 H 10.452005 9.408769 7.181675 1.768600 1.759769 37 H 5.929144 4.280312 2.633726 5.075461 5.441058 38 H 6.764676 4.722426 2.676783 5.476371 5.263721 39 H 7.235857 5.246294 3.811075 5.264654 5.416864 36 37 38 39 36 H 0.000000 37 H 5.605280 0.000000 38 H 5.788860 1.771651 0.000000 39 H 6.100738 1.770946 1.777021 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2881740 0.2199315 0.1466512 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.0967249438 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.0655592958 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46350808 A.U. after 8 cycles Convg = 0.8497D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13877006D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000348702 0.000302457 -0.000183431 2 16 -0.000045623 0.000090721 -0.000614403 3 7 -0.000282487 -0.002235970 -0.001717261 4 6 -0.000119327 -0.000498524 -0.000683566 5 6 0.000086952 0.000640715 0.001629928 6 13 0.001231107 -0.000231597 -0.001341359 7 8 0.000800715 -0.000780910 0.000886846 8 6 -0.000161239 0.000331638 0.000029830 9 6 -0.000322278 0.000233930 -0.000051585 10 6 -0.000212859 0.000048102 -0.000097123 11 6 0.000225436 0.000035187 -0.000212778 12 6 0.000672929 0.000195352 -0.000338025 13 6 -0.000103703 0.000833266 0.001790028 14 6 -0.000190525 0.000062265 0.000239734 15 6 0.000198019 -0.000626207 -0.000941237 16 6 0.000563025 0.000034516 -0.000010154 17 6 0.000550443 0.000814916 0.001530320 18 6 -0.000663169 -0.000031719 0.001488934 19 8 -0.000727797 -0.000633917 0.001515682 20 6 0.000099424 0.001048823 -0.002347098 21 7 -0.001710446 0.000288891 -0.000840069 22 6 -0.000063765 -0.000020705 -0.000191527 23 1 0.000004765 0.000029874 0.000066474 24 1 -0.000042248 0.000033257 0.000018484 25 1 -0.000053664 0.000019883 0.000000107 26 1 -0.000039797 -0.000005142 -0.000003984 27 1 0.000023261 -0.000005330 -0.000019128 28 1 0.000095215 0.000012161 -0.000040762 29 1 -0.000029641 0.000085825 0.000180887 30 1 -0.000045613 -0.000015060 -0.000023477 31 1 0.000006855 -0.000134648 -0.000200118 32 1 0.000066836 -0.000027115 -0.000052955 33 1 0.000073261 0.000070660 0.000146150 34 1 -0.000184535 -0.000033805 0.000115859 35 1 0.000040200 0.000039539 0.000222126 36 1 -0.000097005 -0.000002212 0.000181561 37 1 -0.000089234 0.000055548 -0.000037773 38 1 0.000049527 -0.000039681 0.000002572 39 1 0.000048282 0.000015019 -0.000097712 ------------------------------------------------------------------- Cartesian Forces: Max 0.002347098 RMS 0.000616603 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000012555 Magnitude of corrector gradient = 0.0067004340 Magnitude of analytic gradient = 0.0066695820 Magnitude of difference = 0.0008898021 Angle between gradients (degrees)= 7.6274 Pt 19 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.890611 -1.383913 -0.631198 2 16 0 1.089667 0.009759 -1.487862 3 7 0 -0.455586 -0.112167 -1.155251 4 6 0 -0.896342 -0.561425 0.146434 5 6 0 -2.406087 -0.726096 0.186933 6 13 0 1.324834 2.557816 0.381696 7 8 0 1.806639 1.206196 -0.712445 8 6 0 1.699999 -2.645325 -1.186540 9 6 0 2.235665 -3.757705 -0.550627 10 6 0 2.941407 -3.607384 0.638503 11 6 0 3.119809 -2.343787 1.187856 12 6 0 2.599641 -1.222867 0.550422 13 6 0 -2.967076 -1.658827 1.052020 14 6 0 -4.347094 -1.779615 1.151438 15 6 0 -5.170071 -0.970921 0.377985 16 6 0 -4.609156 -0.065447 -0.515832 17 6 0 -3.228756 0.055677 -0.618757 18 6 0 2.915987 3.241569 1.248529 19 8 0 0.120692 3.601224 -0.240981 20 6 0 -0.414072 0.455172 1.127191 21 7 0 0.161817 1.320223 1.631429 22 6 0 -1.168564 3.399630 -0.735725 23 1 0 -0.427762 -1.507213 0.461799 24 1 0 1.139540 -2.756256 -2.108947 25 1 0 2.101432 -4.741635 -0.984532 26 1 0 3.358334 -4.476948 1.133231 27 1 0 3.672266 -2.225037 2.112679 28 1 0 2.758250 -0.230506 0.952719 29 1 0 -2.324235 -2.289122 1.659119 30 1 0 -4.777303 -2.503556 1.833756 31 1 0 -6.247392 -1.056082 0.462898 32 1 0 -5.249165 0.552392 -1.135214 33 1 0 -2.774069 0.747682 -1.316643 34 1 0 2.695995 3.967534 2.035894 35 1 0 3.540068 3.747467 0.504093 36 1 0 3.524594 2.444543 1.686895 37 1 0 -1.796250 2.829468 -0.033625 38 1 0 -1.161372 2.851451 -1.687494 39 1 0 -1.654726 4.366813 -0.901299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.821457 0.000000 3 N 2.719670 1.585340 0.000000 4 C 3.008040 2.634656 1.445850 0.000000 5 C 4.423084 3.945468 2.445980 1.519238 0.000000 6 Al 4.108927 3.169092 3.558217 3.836487 4.974111 7 O 2.592742 1.595863 2.655526 3.341895 4.721196 8 C 1.391366 2.740944 3.326322 3.586147 4.736012 9 C 2.400093 4.047902 4.571471 4.528971 5.592898 10 C 2.767696 4.586294 5.193617 4.924259 6.091094 11 C 2.396090 4.101234 4.822212 4.515623 5.844168 12 C 1.387403 2.820282 3.671156 3.580868 5.043433 13 C 5.148390 5.068762 3.683990 2.512432 1.390349 14 C 6.499487 6.302867 4.821310 3.794958 2.409913 15 C 7.144386 6.605107 5.031366 4.299542 2.781376 16 C 6.633146 5.781616 4.202759 3.803890 2.404964 17 C 5.317941 4.405251 2.829571 2.531104 1.391794 18 C 5.097044 4.611711 5.328528 5.496474 6.722635 19 O 5.304382 3.923295 3.867462 4.302568 5.029256 20 C 3.433035 3.049283 2.352262 1.492628 2.499520 21 N 3.926902 3.508304 3.193511 2.620211 3.587216 22 C 5.679063 4.142046 3.607916 4.067218 4.405039 23 H 2.566067 2.899133 2.135832 1.101607 2.144636 24 H 2.152016 2.835325 3.231898 3.748179 4.686585 25 H 3.382838 4.883929 5.291452 5.266868 6.149358 26 H 3.851531 5.669878 6.231729 5.865779 6.942112 27 H 3.377965 4.962663 5.672984 5.244608 6.549939 28 H 2.142881 2.966199 3.845293 3.757080 5.244274 29 H 4.881586 5.181030 4.018913 2.704077 2.148739 30 H 7.196574 7.195224 5.773226 4.656263 3.390289 31 H 8.217762 7.666416 6.087233 5.383175 3.865317 32 H 7.414830 6.371782 4.839467 4.672288 3.386103 33 H 5.174241 3.937297 2.478054 2.716655 2.137328 34 H 6.033242 5.537250 6.062989 6.081646 7.174961 35 H 5.508235 4.893139 5.797883 6.194853 7.447826 36 H 4.764507 4.683602 5.518731 5.563590 6.890269 37 H 5.630507 4.288832 3.421789 3.512892 3.614219 38 H 5.326224 3.630736 3.092644 3.883459 4.226302 39 H 6.761154 5.182631 4.643672 5.095136 5.261797 6 7 8 9 10 6 Al 0.000000 7 O 1.804484 0.000000 8 C 5.447274 3.882055 0.000000 9 C 6.448616 4.985034 1.388781 0.000000 10 C 6.378789 5.126725 2.407786 1.390934 0.000000 11 C 5.281813 4.235320 2.782902 2.408983 1.389350 12 C 3.993391 2.850269 2.418632 2.787506 2.410494 13 C 6.053916 5.840381 5.269338 5.834577 6.235226 14 C 7.181683 7.089256 6.540866 7.081142 7.531672 15 C 7.391602 7.389409 7.242185 7.967021 8.533164 16 C 6.549755 6.543558 6.849165 7.777246 8.419550 17 C 5.291199 5.166012 5.648931 6.663815 7.284891 18 C 1.936669 3.036251 6.485655 7.258763 6.876114 19 O 1.710668 2.966624 6.512117 7.663083 7.790633 20 C 2.828545 2.979909 4.408598 5.252096 5.291731 21 N 2.108572 2.865692 5.102208 5.903183 5.743983 22 C 2.859076 3.696421 6.706219 7.927830 8.238848 23 H 4.427467 3.705939 2.922274 3.630918 3.974071 24 H 5.871712 4.253970 1.085014 2.152384 3.394058 25 H 7.466705 5.961344 2.143938 1.083702 2.150890 26 H 7.361239 6.173524 3.389138 2.147807 1.083848 27 H 5.602002 4.820296 3.866695 3.392063 2.149008 28 H 3.186768 2.396341 3.395243 3.869661 3.396407 29 H 6.200025 5.908103 4.941570 5.275643 5.523266 30 H 8.059903 7.974565 7.148268 7.512649 7.888318 31 H 8.390796 8.447884 8.270875 8.960372 9.538030 32 H 7.038480 7.098631 7.649765 8.656867 9.356029 33 H 4.791863 4.643078 5.616646 6.781057 7.446869 34 H 2.569778 3.996163 7.423342 8.159738 7.706641 35 H 2.517442 3.307991 6.863810 7.690352 7.380399 36 H 2.560336 3.200267 6.123115 6.718312 6.169688 37 H 3.160293 4.009566 6.597449 7.740445 8.020612 38 H 3.247921 3.530818 6.217150 7.517531 7.997475 39 H 3.714340 4.691078 7.778536 9.014760 9.331840 11 12 13 14 15 11 C 0.000000 12 C 1.390453 0.000000 13 C 6.126809 5.606247 0.000000 14 C 7.488274 6.994878 1.388857 0.000000 15 C 8.441728 7.775709 2.404314 1.389068 0.000000 16 C 8.235915 7.378569 2.773706 2.405585 1.390474 17 C 7.023216 6.080450 2.408214 2.784343 2.411659 18 C 5.589404 4.529748 7.659173 8.830292 9.158999 19 O 6.810245 5.481183 6.234925 7.131155 7.019957 20 C 4.508455 3.497277 3.315489 4.523662 5.021412 21 N 4.729846 3.684952 4.358948 5.492692 5.937128 22 C 7.421398 6.100903 5.658503 6.363098 6.029438 23 H 3.716487 3.042018 2.611411 3.988856 4.773273 24 H 3.867882 3.399327 5.297203 6.456554 7.013091 25 H 3.392056 3.871179 6.272243 7.410763 8.303584 26 H 2.147150 3.391803 6.925259 8.163918 9.251828 27 H 1.083793 2.143715 6.747330 8.089037 9.097742 28 H 2.156843 1.082488 5.901637 7.274967 7.983534 29 H 5.464677 5.158553 1.085857 2.146926 3.387882 30 H 7.925093 7.596474 2.145134 1.083848 2.150002 31 H 9.483049 8.849039 3.386863 2.146794 1.084013 32 H 9.155557 8.221719 3.857643 3.388328 2.148606 33 H 7.111083 6.020445 3.382174 3.866919 3.400909 34 H 6.382129 5.399646 8.043278 9.133296 9.434617 35 H 6.143902 5.058732 8.477686 9.652721 9.906847 36 H 4.831252 3.949304 7.706003 8.949508 9.432701 37 H 7.240319 6.007195 4.763848 5.399521 5.098533 38 H 7.320290 5.979428 5.577464 6.297232 5.911547 39 H 8.496640 7.172981 6.468852 7.017204 6.518099 16 17 18 19 20 16 C 0.000000 17 C 1.389520 0.000000 18 C 8.406967 7.168999 0.000000 19 O 5.990949 4.892078 3.187737 0.000000 20 C 4.535338 3.336222 4.343734 3.472104 0.000000 21 N 5.412300 4.261268 3.379887 2.951368 1.155083 22 C 4.888024 3.929389 4.543766 1.395562 3.565045 23 H 4.529736 3.384642 5.860933 5.185637 2.072170 24 H 6.544156 5.404594 7.099459 6.704095 4.816593 25 H 8.192583 7.180453 8.329563 8.606945 6.147678 26 H 9.255358 8.185592 7.732042 8.810656 6.209420 27 H 8.952924 7.764439 5.585920 7.217944 4.985265 28 H 7.514157 6.196426 3.488222 4.802478 3.250266 29 H 3.859534 3.391896 7.630010 6.654639 3.385678 30 H 3.390164 3.868137 9.619546 8.097112 5.318937 31 H 2.150137 3.393840 10.151578 7.920760 6.062408 32 H 1.083960 2.143712 8.920964 6.239422 5.339105 33 H 2.161023 1.082893 6.721333 4.204687 3.409908 34 H 8.725908 7.579742 1.093328 3.456954 4.778593 35 H 9.054745 7.791476 1.095260 3.502665 5.182923 36 H 8.792607 7.525321 1.094450 4.079359 4.447916 37 H 4.065156 3.176220 4.900911 2.076841 2.982480 38 H 4.665650 3.637668 5.039571 2.073221 3.771347 39 H 5.340614 4.598184 5.174876 2.043099 4.577655 21 22 23 24 25 21 N 0.000000 22 C 3.420126 0.000000 23 H 3.116093 5.104896 0.000000 24 H 5.618188 6.716249 3.259644 0.000000 25 H 6.881242 8.776957 4.353181 2.476142 0.000000 26 H 6.638759 9.275036 4.858463 4.289004 2.476850 27 H 5.012357 7.948831 4.477824 4.951669 4.288765 28 H 3.099496 5.607905 3.467226 4.286424 4.953245 29 H 4.382761 6.279550 2.375198 5.139482 5.708786 30 H 6.249571 7.380571 4.668348 7.114618 7.763295 31 H 6.934713 6.861819 5.837090 8.004483 9.240196 32 H 6.125569 4.991759 5.480725 7.260224 9.059840 33 H 4.199804 3.154035 3.708445 5.312406 7.349382 34 H 3.686992 4.789489 6.496806 8.050566 9.237214 35 H 4.309870 4.881533 6.584613 7.408706 8.737880 36 H 3.546187 5.367217 5.721744 6.866237 7.797632 37 H 2.980646 1.100917 4.574386 6.642750 8.568416 38 H 3.887253 1.098369 4.914834 6.076034 8.294275 39 H 4.358468 1.095085 6.153670 7.746253 9.852892 26 27 28 29 30 26 H 0.000000 27 H 2.475677 0.000000 28 H 4.292430 2.481750 0.000000 29 H 6.111852 6.013971 5.528884 0.000000 30 H 8.400810 8.458759 7.920073 2.468608 0.000000 31 H 10.218691 10.123629 9.056661 4.282814 2.477013 32 H 10.223949 9.892161 8.312105 4.943451 4.286753 33 H 8.420511 7.883688 6.059160 4.275475 4.950606 34 H 8.518379 6.269525 4.335976 8.030592 9.887672 35 H 8.250445 6.186746 4.078821 8.494972 10.489136 36 H 6.945590 4.691276 2.877878 7.524437 9.665751 37 H 9.017483 7.749794 5.574925 5.417020 6.388656 38 H 9.060335 7.973462 5.642041 6.243200 7.358685 39 H 10.367362 8.995187 6.636798 7.162782 8.027015 31 32 33 34 35 31 H 0.000000 32 H 2.477420 0.000000 33 H 4.299338 2.489408 0.000000 34 H 10.377630 9.211118 7.178340 0.000000 35 H 10.902760 9.494548 7.223720 1.762755 0.000000 36 H 10.451998 9.408686 7.181486 1.768582 1.759794 37 H 5.929308 4.280326 2.633647 5.075271 5.441338 38 H 6.764658 4.722365 2.676596 5.476179 5.263976 39 H 7.236118 5.246381 3.810977 5.264532 5.417066 36 37 38 39 36 H 0.000000 37 H 5.605332 0.000000 38 H 5.788813 1.771676 0.000000 39 H 6.100756 1.770965 1.777026 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2881671 0.2199291 0.1466502 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.0744641444 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.0432987460 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46350815 A.U. after 8 cycles Convg = 0.6309D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13851855D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000349760 0.000299092 -0.000184119 2 16 -0.000130242 0.000059558 -0.000611820 3 7 -0.000210501 -0.002231474 -0.001756086 4 6 0.000101425 -0.000067994 -0.000198145 5 6 0.000073146 0.000607074 0.001590118 6 13 0.001237446 -0.000228411 -0.001345202 7 8 0.000792531 -0.000747645 0.000909918 8 6 -0.000163600 0.000323694 0.000029473 9 6 -0.000323758 0.000228354 -0.000047886 10 6 -0.000213173 0.000049296 -0.000095766 11 6 0.000229000 0.000037431 -0.000215411 12 6 0.000674941 0.000189729 -0.000341793 13 6 -0.000124018 0.000833204 0.001769884 14 6 -0.000186497 0.000068820 0.000245256 15 6 0.000190644 -0.000633191 -0.000937751 16 6 0.000547726 0.000039380 -0.000006322 17 6 0.000521376 0.000813575 0.001507616 18 6 -0.000659132 -0.000027876 0.001480855 19 8 -0.000722949 -0.000628472 0.001508056 20 6 -0.000164619 0.000524144 -0.002840372 21 7 -0.001591988 0.000467325 -0.000700773 22 6 -0.000068152 -0.000021334 -0.000191967 23 1 0.000007391 -0.000016135 0.000032454 24 1 -0.000040460 0.000034250 0.000018657 25 1 -0.000052908 0.000021624 -0.000000441 26 1 -0.000040165 -0.000004168 -0.000005081 27 1 0.000022702 -0.000005590 -0.000019086 28 1 0.000089632 0.000013665 -0.000038010 29 1 -0.000026317 0.000078612 0.000176545 30 1 -0.000047239 -0.000012818 -0.000020527 31 1 0.000016283 -0.000131347 -0.000199727 32 1 0.000068999 -0.000025313 -0.000048232 33 1 0.000072854 0.000063538 0.000143193 34 1 -0.000180944 -0.000031457 0.000116779 35 1 0.000032793 0.000034270 0.000227179 36 1 -0.000095823 -0.000002159 0.000180696 37 1 -0.000084291 0.000058147 -0.000042554 38 1 0.000047277 -0.000039091 0.000005897 39 1 0.000050850 0.000009692 -0.000095503 ------------------------------------------------------------------- Cartesian Forces: Max 0.002840372 RMS 0.000618372 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000007146 Magnitude of corrector gradient = 0.0066282168 Magnitude of analytic gradient = 0.0066887182 Magnitude of difference = 0.0006459526 Angle between gradients (degrees)= 5.5362 Pt 19 Step number 5 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16820 NET REACTION COORDINATE UP TO THIS POINT = 3.25141 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.892014 -1.382739 -0.631954 2 16 0 1.089413 0.009894 -1.488754 3 7 0 -0.456255 -0.119652 -1.161089 4 6 0 -0.895999 -0.561687 0.145768 5 6 0 -2.405712 -0.723507 0.193350 6 13 0 1.327015 2.557416 0.379273 7 8 0 1.809050 1.204041 -0.709724 8 6 0 1.699387 -2.644076 -1.186423 9 6 0 2.234403 -3.756829 -0.550781 10 6 0 2.940596 -3.607197 0.638150 11 6 0 3.120716 -2.343641 1.187018 12 6 0 2.602274 -1.222137 0.549082 13 6 0 -2.967513 -1.655563 1.058920 14 6 0 -4.347791 -1.779344 1.152396 15 6 0 -5.169294 -0.973314 0.374448 16 6 0 -4.606986 -0.065335 -0.515842 17 6 0 -3.226685 0.058834 -0.612877 18 6 0 2.913400 3.241443 1.254341 19 8 0 0.118571 3.599397 -0.236539 20 6 0 -0.414225 0.457780 1.115519 21 7 0 0.155803 1.320938 1.629050 22 6 0 -1.168832 3.399505 -0.736425 23 1 0 -0.427614 -1.506696 0.464063 24 1 0 1.137616 -2.754665 -2.108062 25 1 0 2.098884 -4.740666 -0.984502 26 1 0 3.356452 -4.477180 1.133049 27 1 0 3.673353 -2.225282 2.111790 28 1 0 2.762549 -0.229876 0.950864 29 1 0 -2.325553 -2.285257 1.667540 30 1 0 -4.779476 -2.504262 1.832738 31 1 0 -6.246788 -1.062242 0.453566 32 1 0 -5.245908 0.551147 -1.137669 33 1 0 -2.770552 0.750797 -1.309843 34 1 0 2.687420 3.965952 2.041391 35 1 0 3.541700 3.749201 0.514699 36 1 0 3.520050 2.444431 1.695432 37 1 0 -1.800293 2.831962 -0.035590 38 1 0 -1.159077 2.849731 -1.687317 39 1 0 -1.652468 4.367328 -0.905624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.821456 0.000000 3 N 2.718407 1.585319 0.000000 4 C 3.008654 2.634432 1.447980 0.000000 5 C 4.425626 3.947563 2.449394 1.519106 0.000000 6 Al 4.106900 3.167940 3.566435 3.837333 4.973156 7 O 2.589278 1.597107 2.662235 3.341699 4.721780 8 C 1.391227 2.739896 3.319661 3.584286 4.737531 9 C 2.400025 4.047097 4.565213 4.526978 5.593339 10 C 2.767834 4.586278 5.190263 4.923113 6.090692 11 C 2.396185 4.101838 4.822287 4.515924 5.844110 12 C 1.387482 2.821245 3.673521 3.582844 5.045305 13 C 5.152522 5.071789 3.686988 2.514275 1.390525 14 C 6.502028 6.303986 4.821913 3.796163 2.409612 15 C 7.144406 6.603759 5.029846 4.299160 2.780752 16 C 6.632197 5.779376 4.200936 3.802041 2.404527 17 C 5.317855 4.404346 2.829784 2.528376 1.391423 18 C 5.097489 4.614586 5.337212 5.495840 6.718592 19 O 5.303125 3.923660 3.875119 4.300016 5.024372 20 C 3.429272 3.040357 2.349072 1.487225 2.492360 21 N 3.928923 3.508727 3.199186 2.617383 3.578038 22 C 5.678868 4.141875 3.615601 4.067400 4.403814 23 H 2.568520 2.900847 2.136781 1.101698 2.144654 24 H 2.151789 2.833488 3.221874 3.744929 4.687992 25 H 3.382715 4.882737 5.283341 5.264095 6.149494 26 H 3.851672 5.669845 6.227989 5.864226 6.940866 27 H 3.378043 4.963534 5.674423 5.245167 6.549105 28 H 2.142950 2.967930 3.851388 3.760752 5.246754 29 H 4.887749 5.185741 4.023092 2.707417 2.149122 30 H 7.200090 7.197024 5.774046 4.658417 3.390197 31 H 8.217127 7.664329 6.084888 5.382958 3.864753 32 H 7.412530 6.368085 4.836455 4.669830 3.385715 33 H 5.172140 3.934499 2.477051 2.712078 2.136883 34 H 6.032241 5.537684 6.068833 6.077319 7.165632 35 H 5.511177 4.899994 5.810329 6.197825 7.448496 36 H 4.765968 4.687643 5.526774 5.562346 6.885255 37 H 5.634934 4.292569 3.432959 3.516744 3.613905 38 H 5.323228 3.627645 3.096468 3.881647 4.225996 39 H 6.760290 5.181234 4.650718 5.096358 5.262293 6 7 8 9 10 6 Al 0.000000 7 O 1.802747 0.000000 8 C 5.444776 3.879081 0.000000 9 C 6.446553 4.981608 1.388705 0.000000 10 C 6.377548 5.123004 2.407753 1.390919 0.000000 11 C 5.281116 4.231329 2.782744 2.408858 1.389342 12 C 3.992511 2.846074 2.418490 2.787416 2.410582 13 C 6.054262 5.841317 5.272445 5.836641 6.236319 14 C 7.183915 7.090470 6.541116 7.080715 7.531672 15 C 7.393789 7.390100 7.239236 7.963588 8.530955 16 C 6.549231 6.543273 6.846162 7.773863 8.416798 17 C 5.288049 5.165221 5.648085 6.662329 7.282872 18 C 1.936557 3.037787 6.486177 7.259153 6.876358 19 O 1.710346 2.969740 6.510162 7.660911 7.788704 20 C 2.825323 2.971762 4.403159 5.249258 5.292140 21 N 2.112477 2.866488 5.102046 5.903893 5.746605 22 C 2.860620 3.699805 6.704777 7.926511 8.238369 23 H 4.427519 3.705204 2.922648 3.630336 3.973317 24 H 5.868638 4.251767 1.085005 2.152301 3.394000 25 H 7.464427 5.958108 2.143843 1.083705 2.150868 26 H 7.360186 6.169808 3.389113 2.147832 1.083850 27 H 5.601886 4.816308 3.866541 3.391975 2.149008 28 H 3.186923 2.392244 3.395095 3.869531 3.396437 29 H 6.200998 5.909444 4.947121 5.280121 5.526256 30 H 8.063646 7.976484 7.149164 7.512961 7.889424 31 H 8.394638 8.449012 8.266406 8.955452 9.535140 32 H 7.037723 7.098017 7.645191 8.652060 9.352230 33 H 4.786131 4.640941 5.614335 6.778233 7.443387 34 H 2.568523 3.996039 7.422093 8.158794 7.706216 35 H 2.518634 3.313476 6.867453 7.693162 7.381948 36 H 2.560164 3.201697 6.124769 6.719671 6.170560 37 H 3.166629 4.016458 6.599937 7.743149 8.024508 38 H 3.246059 3.531822 6.213182 7.513591 7.994188 39 H 3.715381 4.693279 7.776475 9.013080 9.331266 11 12 13 14 15 11 C 0.000000 12 C 1.390510 0.000000 13 C 6.128327 5.609841 0.000000 14 C 7.489875 6.998419 1.388966 0.000000 15 C 8.441702 7.777511 2.404539 1.389156 0.000000 16 C 8.234549 7.378732 2.774270 2.405832 1.390407 17 C 7.021468 6.080115 2.408575 2.784236 2.411197 18 C 5.589336 4.529651 7.655324 8.828566 9.157965 19 O 6.808752 5.480253 6.230308 7.128000 7.017443 20 C 4.510974 3.498891 3.314921 4.525376 5.020747 21 N 4.734474 3.690363 4.351978 5.488288 5.932477 22 C 7.421831 6.101912 5.657935 6.363482 6.029865 23 H 3.716691 3.044408 2.612872 3.989476 4.772426 24 H 3.867710 3.399159 5.299989 6.455348 7.008079 25 H 3.391957 3.871089 6.273899 7.409141 8.298559 26 H 2.147201 3.391918 6.925282 8.162967 9.248831 27 H 1.083798 2.143727 6.747904 8.090615 9.098252 28 H 2.156862 1.082450 5.905749 7.280000 7.987433 29 H 5.467738 5.163783 1.085838 2.147269 3.388236 30 H 7.928164 7.601437 2.145296 1.083846 2.149969 31 H 9.483147 8.851022 3.387053 2.146809 1.084049 32 H 9.153380 8.220926 3.858194 3.388540 2.148569 33 H 7.107525 6.017917 3.382366 3.866771 3.400493 34 H 6.381901 5.399121 8.033987 9.126496 9.428839 35 H 6.144263 5.059437 8.478060 9.654819 9.909754 36 H 4.831520 3.949702 7.700881 8.946400 9.430306 37 H 7.245548 6.013331 4.764267 5.400482 5.098865 38 H 7.317756 5.977403 5.577628 6.297635 5.911716 39 H 8.497032 7.173640 6.470240 7.020100 6.521435 16 17 18 19 20 16 C 0.000000 17 C 1.389268 0.000000 18 C 8.403840 7.163529 0.000000 19 O 5.986582 4.885484 3.187777 0.000000 20 C 4.529264 3.325123 4.340638 3.461458 0.000000 21 N 5.404302 4.249750 3.381284 2.945027 1.154854 22 C 4.886172 3.925570 4.544529 1.395439 3.557087 23 H 4.528232 3.383118 5.859329 5.182794 2.069720 24 H 6.539733 5.403562 7.100174 6.701877 4.808273 25 H 8.188226 7.178788 8.330061 8.604519 6.144074 26 H 9.252003 8.182993 7.732280 8.808560 6.210647 27 H 8.951751 7.762186 5.585502 7.216510 4.989957 28 H 7.515873 6.196739 3.487824 4.802487 3.254517 29 H 3.860071 3.392213 7.626387 6.650445 3.388533 30 H 3.390272 3.868030 9.619148 8.094901 5.323862 31 H 2.150006 3.393396 10.152437 7.919907 6.063616 32 H 1.083947 2.143604 8.918167 6.235503 5.332048 33 H 2.160786 1.082880 6.714586 4.196849 3.394189 34 H 8.717745 7.568841 1.093356 3.452870 4.773333 35 H 9.056146 7.791101 1.095285 3.507792 5.181098 36 H 8.788479 7.519162 1.094447 4.078789 4.445402 37 H 4.062326 3.171449 4.904130 2.076385 2.980432 38 H 4.664552 3.635730 5.039034 2.073437 3.759272 39 H 5.341312 4.596410 5.174960 2.043030 4.571961 21 22 23 24 25 21 N 0.000000 22 C 3.416221 0.000000 23 H 3.113372 5.105035 0.000000 24 H 5.616093 6.713783 3.259325 0.000000 25 H 6.881080 8.775072 4.352022 2.476010 0.000000 26 H 6.641411 9.274442 4.857002 4.288950 2.476878 27 H 5.018154 7.949673 4.477645 4.951501 4.288722 28 H 3.108068 5.610268 3.470502 4.286256 4.953112 29 H 4.377586 6.279615 2.378379 5.144809 5.712968 30 H 6.247449 7.381856 4.669808 7.113690 7.762098 31 H 6.932135 6.863592 5.836132 7.997228 9.233043 32 H 6.117663 4.989658 5.478706 7.253925 9.053878 33 H 4.186372 3.148011 3.705722 5.310291 7.346660 34 H 3.684455 4.786210 6.491632 8.049009 9.236212 35 H 4.313065 4.886379 6.586537 7.413417 8.741119 36 H 3.547505 5.367653 5.719416 6.868271 7.799190 37 H 2.980022 1.100916 4.577975 6.643556 8.570222 38 H 3.881290 1.098427 4.913445 6.071333 8.289897 39 H 4.356020 1.095087 6.154712 7.742946 9.850605 26 27 28 29 30 26 H 0.000000 27 H 2.475763 0.000000 28 H 4.292493 2.481724 0.000000 29 H 6.113541 6.015633 5.534167 0.000000 30 H 8.400910 8.462034 7.926706 2.469208 0.000000 31 H 10.214975 10.124800 9.061363 4.283174 2.476801 32 H 10.219629 9.890438 8.313083 4.943972 4.286770 33 H 8.416628 7.879628 6.057040 4.275565 4.950454 34 H 8.518167 6.269641 4.335882 8.021676 9.882395 35 H 8.251667 6.185667 4.078035 8.495197 10.492139 36 H 6.946346 4.690743 2.877517 7.519428 9.663878 37 H 9.021157 7.755499 5.582784 5.418716 6.390733 38 H 9.056936 7.971283 5.641200 6.243704 7.359573 39 H 10.366812 8.996203 6.638766 7.164573 8.030913 31 32 33 34 35 31 H 0.000000 32 H 2.477259 0.000000 33 H 4.298946 2.489355 0.000000 34 H 10.374199 9.203533 7.166412 0.000000 35 H 10.907255 9.496311 7.222458 1.762829 0.000000 36 H 10.451321 9.404945 7.174381 1.768612 1.759837 37 H 5.930887 4.276559 2.626094 5.073397 5.448030 38 H 6.765480 4.720995 2.672988 5.472180 5.268322 39 H 7.241230 5.246894 3.806942 5.261238 5.420219 36 37 38 39 36 H 0.000000 37 H 5.608267 0.000000 38 H 5.788047 1.771913 0.000000 39 H 6.100653 1.770921 1.776958 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882725 0.2199544 0.1466903 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.3080402147 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.2768722731 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46378670 A.U. after 11 cycles Convg = 0.2628D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14170987D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 114 vectors produced by pass 0 Test12= 3.68D-10 1.00D-07 XBig12= 1.42D-01 8.12D-02. AX will form 114 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 1 Test12= 3.68D-10 1.00D-07 XBig12= 6.64D-02 6.16D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 2 Test12= 3.68D-10 1.00D-07 XBig12= 1.51D-03 6.12D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 3 Test12= 3.68D-10 1.00D-07 XBig12= 1.73D-05 4.00D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 4 Test12= 3.68D-10 1.00D-07 XBig12= 1.56D-07 3.80D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 70 vectors produced by pass 5 Test12= 3.68D-10 1.00D-07 XBig12= 1.17D-09 3.44D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 7 vectors produced by pass 6 Test12= 3.68D-10 1.00D-07 XBig12= 8.47D-12 2.15D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 647 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000313682 0.000191500 -0.000182836 2 16 0.000302788 -0.000440929 -0.000852673 3 7 -0.000109576 -0.001778797 -0.001299433 4 6 -0.000024462 -0.000555715 -0.000799327 5 6 0.000123316 0.000390631 0.001000800 6 13 0.000828177 -0.000057842 -0.000746730 7 8 0.000144385 -0.000694637 0.000537345 8 6 -0.000152049 0.000219981 -0.000009605 9 6 -0.000336576 0.000159198 -0.000025622 10 6 -0.000206913 0.000059351 -0.000094295 11 6 0.000257379 0.000061126 -0.000247527 12 6 0.000562450 0.000194095 -0.000379276 13 6 -0.000079287 0.000761104 0.001389566 14 6 -0.000070355 0.000185875 0.000274859 15 6 0.000142387 -0.000602461 -0.000802349 16 6 0.000422301 0.000104033 0.000084052 17 6 0.000300460 0.000684613 0.001160441 18 6 -0.000606182 -0.000012786 0.001397034 19 8 -0.000554428 -0.000471954 0.001131622 20 6 0.000163746 0.000768388 -0.000918975 21 7 -0.001197553 0.000775104 -0.000940851 22 6 -0.000037358 -0.000076667 -0.000157384 23 1 0.000007643 0.000038446 0.000038546 24 1 -0.000043122 0.000024034 0.000007019 25 1 -0.000057757 0.000013226 0.000002554 26 1 -0.000035919 -0.000008005 -0.000000140 27 1 0.000033577 -0.000002504 -0.000016176 28 1 0.000049502 0.000035394 -0.000042212 29 1 -0.000019553 0.000082619 0.000166995 30 1 -0.000031517 -0.000001319 0.000005223 31 1 0.000029683 -0.000125271 -0.000177603 32 1 0.000047377 -0.000005990 -0.000035356 33 1 0.000049725 0.000059774 0.000116331 34 1 -0.000168102 -0.000033646 0.000107168 35 1 0.000019317 0.000026384 0.000240539 36 1 -0.000098637 -0.000005309 0.000180479 37 1 -0.000061317 0.000062099 -0.000036954 38 1 0.000042036 -0.000028175 0.000014782 39 1 0.000050734 0.000005032 -0.000090033 ------------------------------------------------------------------- Cartesian Forces: Max 0.001778797 RMS 0.000468601 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0002702235 Current lowest Hessian eigenvalue = 0.0000255306 Pt 20 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.892113 -1.382808 -0.632077 2 16 0 1.089666 0.009529 -1.489033 3 7 0 -0.456135 -0.119887 -1.161155 4 6 0 -0.895929 -0.562153 0.145142 5 6 0 -2.405645 -0.723690 0.192994 6 13 0 1.326933 2.557493 0.379502 7 8 0 1.808400 1.203863 -0.709896 8 6 0 1.699305 -2.644118 -1.186497 9 6 0 2.234198 -3.756848 -0.550780 10 6 0 2.940501 -3.607147 0.638091 11 6 0 3.120875 -2.343556 1.186831 12 6 0 2.602408 -1.222041 0.548863 13 6 0 -2.967460 -1.655284 1.059092 14 6 0 -4.347712 -1.779118 1.152583 15 6 0 -5.169277 -0.973580 0.374196 16 6 0 -4.607016 -0.065187 -0.515699 17 6 0 -3.226763 0.058993 -0.612790 18 6 0 2.913152 3.241439 1.254969 19 8 0 0.118544 3.599396 -0.236511 20 6 0 -0.414164 0.457761 1.117198 21 7 0 0.156107 1.322086 1.628467 22 6 0 -1.168794 3.399436 -0.736491 23 1 0 -0.427493 -1.506952 0.463757 24 1 0 1.137441 -2.754680 -2.108097 25 1 0 2.098511 -4.740714 -0.984388 26 1 0 3.356278 -4.477147 1.133046 27 1 0 3.673613 -2.225226 2.111561 28 1 0 2.762440 -0.229680 0.950547 29 1 0 -2.325521 -2.284718 1.668033 30 1 0 -4.779353 -2.503884 1.833136 31 1 0 -6.246738 -1.062861 0.453006 32 1 0 -5.245964 0.551393 -1.137422 33 1 0 -2.770687 0.751055 -1.309695 34 1 0 2.686676 3.965836 2.041983 35 1 0 3.541896 3.749327 0.515871 36 1 0 3.519505 2.444386 1.696413 37 1 0 -1.800394 2.832225 -0.035554 38 1 0 -1.158963 2.849422 -1.687222 39 1 0 -1.652274 4.367269 -0.906086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.821235 0.000000 3 N 2.718302 1.585483 0.000000 4 C 3.008442 2.634376 1.447561 0.000000 5 C 4.425597 3.947661 2.449263 1.519088 0.000000 6 Al 4.107151 3.168570 3.566696 3.837737 4.973237 7 O 2.589195 1.596893 2.661591 3.341152 4.721106 8 C 1.391208 2.739531 3.319383 3.583724 4.737262 9 C 2.399937 4.046711 4.564859 4.526376 5.592977 10 C 2.767693 4.585912 5.189933 4.922721 6.090461 11 C 2.396105 4.101593 4.822110 4.515885 5.844151 12 C 1.387438 2.821024 3.673363 3.582849 5.045354 13 C 5.152645 5.071964 3.686963 2.514255 1.390550 14 C 6.502115 6.304164 4.821909 3.796149 2.409640 15 C 7.144458 6.603976 5.029891 4.299214 2.780816 16 C 6.632371 5.779719 4.201121 3.802085 2.404559 17 C 5.318087 4.404748 2.830031 2.528452 1.391443 18 C 5.097757 4.615180 5.337440 5.496191 6.718604 19 O 5.303242 3.924160 3.875344 4.300384 5.024448 20 C 3.430244 3.042180 2.350815 1.489031 2.493186 21 N 3.929405 3.509009 3.199393 2.618661 3.578876 22 C 5.678901 4.142273 3.615779 4.067667 4.403852 23 H 2.568431 2.900841 2.136612 1.101632 2.144737 24 H 2.151789 2.833085 3.221539 3.744176 4.687579 25 H 3.382640 4.882340 5.282945 5.263353 6.148995 26 H 3.851541 5.669488 6.227645 5.863820 6.940597 27 H 3.378011 4.963385 5.674323 5.245314 6.549266 28 H 2.142866 2.967650 3.851048 3.760702 5.246622 29 H 4.887984 5.185956 4.023109 2.707427 2.149178 30 H 7.200178 7.197183 5.774031 4.658393 3.390228 31 H 8.217097 7.664488 6.084883 5.382997 3.864795 32 H 7.412736 6.368473 4.836697 4.669878 3.385743 33 H 5.172451 3.935016 2.477450 2.712156 2.136868 34 H 6.032406 5.538129 6.068813 6.077478 7.165343 35 H 5.511658 4.900934 5.810980 6.198434 7.448850 36 H 4.766307 4.688253 5.526926 5.562533 6.885083 37 H 5.635331 4.293328 3.433508 3.517458 3.614290 38 H 5.322985 3.627755 3.096370 3.881442 4.225702 39 H 6.760262 5.181501 4.650847 5.096698 5.262452 6 7 8 9 10 6 Al 0.000000 7 O 1.803028 0.000000 8 C 5.444976 3.878919 0.000000 9 C 6.446662 4.981493 1.388674 0.000000 10 C 6.377558 5.122942 2.407719 1.390931 0.000000 11 C 5.281125 4.231352 2.782783 2.408917 1.389357 12 C 3.992542 2.846038 2.418548 2.787479 2.410601 13 C 6.054019 5.840623 5.272490 5.836566 6.236266 14 C 7.183693 7.089762 6.541095 7.080565 7.531563 15 C 7.393865 7.389485 7.239052 7.963266 8.530757 16 C 6.549167 6.542611 6.846205 7.773789 8.416752 17 C 5.288033 5.164593 5.648193 6.662325 7.282885 18 C 1.936573 3.038566 6.486444 7.259320 6.876366 19 O 1.710333 2.969560 6.510203 7.660880 7.788622 20 C 2.825684 2.972328 4.404022 5.249657 5.292145 21 N 2.111156 2.865657 5.102573 5.904502 5.747262 22 C 2.860587 3.699315 6.704703 7.926364 8.238202 23 H 4.427733 3.704753 2.922286 3.629865 3.972983 24 H 5.868835 4.251495 1.085017 2.152313 3.394005 25 H 7.464540 5.957979 2.143812 1.083706 2.150897 26 H 7.360178 6.169784 3.389075 2.147828 1.083859 27 H 5.601904 4.816460 3.866594 3.392026 2.149017 28 H 3.186707 2.392135 3.395103 3.869618 3.396560 29 H 6.200624 5.908811 4.947396 5.280278 5.526354 30 H 8.063332 7.975769 7.149186 7.512847 7.889327 31 H 8.394812 8.448410 8.266072 8.954967 9.534832 32 H 7.037647 7.097362 7.645289 8.652046 9.352224 33 H 4.786136 4.640349 5.614553 6.778350 7.443485 34 H 2.568302 3.996586 7.422228 8.158860 7.706193 35 H 2.518953 3.314649 6.867994 7.693535 7.382027 36 H 2.560160 3.202671 6.125126 6.719910 6.170603 37 H 3.166690 4.016179 6.600219 7.743337 8.024674 38 H 3.245959 3.531045 6.212842 7.513178 7.993746 39 H 3.715333 4.692749 7.776326 9.012890 9.331097 11 12 13 14 15 11 C 0.000000 12 C 1.390542 0.000000 13 C 6.128446 5.609944 0.000000 14 C 7.489963 6.998499 1.388946 0.000000 15 C 8.441790 7.777617 2.404537 1.389153 0.000000 16 C 8.234674 7.378848 2.774260 2.405819 1.390406 17 C 7.021636 6.080273 2.408562 2.784191 2.411163 18 C 5.589272 4.529657 7.654923 8.828172 9.157936 19 O 6.808713 5.480205 6.230062 7.127794 7.017558 20 C 4.510956 3.499207 3.314763 4.525227 5.021144 21 N 4.735168 3.690869 4.352653 5.488927 5.933210 22 C 7.421750 6.101815 5.657695 6.363297 6.029988 23 H 3.716673 3.044457 2.613017 3.989570 4.772527 24 H 3.867762 3.399198 5.299997 6.455281 7.007766 25 H 3.392018 3.871154 6.273735 7.408879 8.298059 26 H 2.147211 3.391947 6.925174 8.162794 9.248563 27 H 1.083811 2.143801 6.748064 8.090754 9.098448 28 H 2.157030 1.082470 5.905581 7.279824 7.987346 29 H 5.467928 5.163943 1.085856 2.147225 3.388221 30 H 7.928242 7.601506 2.145280 1.083860 2.149971 31 H 9.483188 8.851097 3.387030 2.146796 1.084023 32 H 9.153516 8.221044 3.858196 3.388549 2.148584 33 H 7.107726 6.018098 3.382357 3.866730 3.400454 34 H 6.381868 5.399127 8.033200 9.125686 9.428432 35 H 6.144157 5.059469 8.478008 9.654792 9.910118 36 H 4.831456 3.949762 7.700272 8.945772 9.430041 37 H 7.245814 6.013592 4.764244 5.400461 5.099158 38 H 7.317391 5.977023 5.577210 6.297301 5.911633 39 H 8.496965 7.173533 6.470145 7.020083 6.521740 16 17 18 19 20 16 C 0.000000 17 C 1.389225 0.000000 18 C 8.403687 7.163452 0.000000 19 O 5.986487 4.885399 3.187864 0.000000 20 C 4.529882 3.326047 4.340377 3.462106 0.000000 21 N 5.404564 4.249994 3.380046 2.943756 1.154843 22 C 4.886075 3.925443 4.544574 1.395422 3.557960 23 H 4.528402 3.383348 5.859448 5.182984 2.070570 24 H 6.539716 5.403606 7.100479 6.701885 4.809343 25 H 8.188059 7.178705 8.330253 8.604477 6.144456 26 H 9.251907 8.182965 7.732256 8.808470 6.210459 27 H 8.951931 7.762404 5.585380 7.216521 4.989699 28 H 7.515705 6.196605 3.487700 4.802199 3.254407 29 H 3.860080 3.392251 7.625793 6.650078 3.387904 30 H 3.390276 3.868001 9.618609 8.094620 5.323419 31 H 2.149984 3.393336 10.152523 7.920157 6.064022 32 H 1.083958 2.143565 8.918018 6.235376 5.332763 33 H 2.160737 1.082881 6.714577 4.196716 3.395443 34 H 8.717157 7.568355 1.093359 3.452697 4.772528 35 H 9.056457 7.791481 1.095233 3.508261 5.181352 36 H 8.788159 7.518953 1.094454 4.078821 4.444763 37 H 4.062346 3.171521 4.904123 2.076358 2.981367 38 H 4.664384 3.635477 5.039076 2.073415 3.760258 39 H 5.341307 4.596333 5.175014 2.042977 4.572838 21 22 23 24 25 21 N 0.000000 22 C 3.415226 0.000000 23 H 3.114577 5.105170 0.000000 24 H 5.616488 6.713655 3.258877 0.000000 25 H 6.881677 8.774895 4.351441 2.476027 0.000000 26 H 6.642110 9.274265 4.856638 4.288955 2.476888 27 H 5.018929 7.949661 4.477750 4.951565 4.288768 28 H 3.108138 5.609918 3.470456 4.286205 4.953202 29 H 4.378250 6.279280 2.378594 5.145107 5.713083 30 H 6.248096 7.381620 4.669878 7.113696 7.761885 31 H 6.932972 6.863856 5.836176 7.996724 9.232329 32 H 6.117718 4.989530 5.478888 7.253977 9.053790 33 H 4.186287 3.147785 3.705980 5.310470 7.346730 34 H 3.682959 4.785956 6.491552 8.049138 9.236280 35 H 4.311953 4.886863 6.586898 7.414089 8.741564 36 H 3.546353 5.367615 5.719380 6.868683 7.799460 37 H 2.979494 1.100891 4.578496 6.643780 8.570365 38 H 3.880201 1.098409 4.913222 6.070961 8.289468 39 H 4.355151 1.095087 6.154919 7.742705 9.850374 26 27 28 29 30 26 H 0.000000 27 H 2.475751 0.000000 28 H 4.292659 2.482014 0.000000 29 H 6.113574 6.015801 5.534014 0.000000 30 H 8.400737 8.462140 7.926514 2.469127 0.000000 31 H 10.214584 10.124982 9.061293 4.283126 2.476798 32 H 10.219579 9.890619 8.312895 4.943995 4.286801 33 H 8.416697 7.879863 6.056900 4.275624 4.950430 34 H 8.518127 6.269619 4.335818 8.020684 9.881421 35 H 8.251680 6.185374 4.077866 8.494925 10.491951 36 H 6.946340 4.690561 2.877514 7.518614 9.663080 37 H 9.021297 7.755815 5.582752 5.418585 6.390638 38 H 9.056485 7.970985 5.640576 6.243235 7.359214 39 H 10.366645 8.996235 6.638428 7.164375 8.030859 31 32 33 34 35 31 H 0.000000 32 H 2.477262 0.000000 33 H 4.298876 2.489284 0.000000 34 H 10.373935 9.202924 7.165987 0.000000 35 H 10.907725 9.496665 7.222952 1.762752 0.000000 36 H 10.451141 9.404653 7.174300 1.768568 1.759845 37 H 5.931303 4.276477 2.626056 5.072971 5.448413 38 H 6.765500 4.720889 2.672700 5.471955 5.268921 39 H 7.241722 5.246812 3.806672 5.261059 5.420628 36 37 38 39 36 H 0.000000 37 H 5.608160 0.000000 38 H 5.788014 1.771931 0.000000 39 H 6.100638 1.770911 1.776904 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882552 0.2199529 0.1466917 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.2791683003 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.2480004233 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46379281 A.U. after 8 cycles Convg = 0.9957D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14128458D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000315645 0.000164558 -0.000216209 2 16 0.000117947 -0.000365776 -0.000737741 3 7 -0.000127159 -0.001782203 -0.001303725 4 6 0.000171168 -0.000212614 -0.000309549 5 6 0.000101795 0.000423312 0.001053076 6 13 0.000814208 -0.000113101 -0.000811085 7 8 0.000306291 -0.000573649 0.000551858 8 6 -0.000139533 0.000200251 -0.000013980 9 6 -0.000328382 0.000134499 -0.000023853 10 6 -0.000191543 0.000065864 -0.000096507 11 6 0.000238905 0.000075940 -0.000256979 12 6 0.000619699 0.000147909 -0.000325215 13 6 -0.000055635 0.000751908 0.001364104 14 6 -0.000115747 0.000150140 0.000264530 15 6 0.000154954 -0.000556763 -0.000757301 16 6 0.000330338 0.000076104 0.000045493 17 6 0.000373423 0.000659182 0.001124051 18 6 -0.000608741 -0.000031338 0.001401352 19 8 -0.000544503 -0.000443454 0.001121445 20 6 -0.000005413 0.000461400 -0.001563435 21 7 -0.001226672 0.000711462 -0.000778042 22 6 -0.000027481 -0.000017746 -0.000166102 23 1 0.000004360 0.000000252 0.000027774 24 1 -0.000030873 0.000027860 0.000022340 25 1 -0.000052505 0.000014096 0.000010525 26 1 -0.000039505 0.000005433 -0.000005539 27 1 0.000023111 -0.000000871 -0.000032724 28 1 0.000075853 0.000010760 -0.000042920 29 1 -0.000024886 0.000088892 0.000146233 30 1 -0.000027493 0.000006675 -0.000006503 31 1 0.000021957 -0.000119111 -0.000169338 32 1 0.000057355 -0.000015320 -0.000026976 33 1 0.000051840 0.000060488 0.000121111 34 1 -0.000175722 -0.000042628 0.000103463 35 1 0.000032890 0.000033166 0.000220916 36 1 -0.000098384 0.000001460 0.000176397 37 1 -0.000074372 0.000052340 -0.000031403 38 1 0.000039802 -0.000049246 0.000006916 39 1 0.000043009 -0.000000128 -0.000086456 ------------------------------------------------------------------- Cartesian Forces: Max 0.001782203 RMS 0.000464318 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000004686 Magnitude of corrector gradient = 0.0050419209 Magnitude of analytic gradient = 0.0050223624 Magnitude of difference = 0.0002282946 Angle between gradients (degrees)= 2.5900 Pt 20 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.892206 -1.382906 -0.632161 2 16 0 1.089782 0.009299 -1.489160 3 7 0 -0.456083 -0.119979 -1.161096 4 6 0 -0.895771 -0.562309 0.145027 5 6 0 -2.405590 -0.723785 0.192715 6 13 0 1.326831 2.557528 0.379651 7 8 0 1.808105 1.203884 -0.710109 8 6 0 1.699294 -2.644199 -1.186544 9 6 0 2.234090 -3.756922 -0.550760 10 6 0 2.940458 -3.607114 0.638046 11 6 0 3.120996 -2.343510 1.186694 12 6 0 2.602586 -1.222031 0.548729 13 6 0 -2.967432 -1.655114 1.059077 14 6 0 -4.347673 -1.778969 1.152687 15 6 0 -5.169296 -0.973685 0.374124 16 6 0 -4.607135 -0.065123 -0.515642 17 6 0 -3.226840 0.059035 -0.612853 18 6 0 2.912973 3.241410 1.255359 19 8 0 0.118559 3.599452 -0.236565 20 6 0 -0.414087 0.457707 1.118103 21 7 0 0.156178 1.322663 1.628230 22 6 0 -1.168763 3.399453 -0.736537 23 1 0 -0.427393 -1.507135 0.463579 24 1 0 1.137441 -2.754742 -2.108135 25 1 0 2.098377 -4.740838 -0.984237 26 1 0 3.356218 -4.477075 1.133063 27 1 0 3.673784 -2.225183 2.111378 28 1 0 2.762515 -0.229650 0.950385 29 1 0 -2.325447 -2.284479 1.668008 30 1 0 -4.779204 -2.503576 1.833453 31 1 0 -6.246734 -1.062977 0.453069 32 1 0 -5.246133 0.551599 -1.137153 33 1 0 -2.770910 0.751165 -1.309786 34 1 0 2.686204 3.965740 2.042309 35 1 0 3.541916 3.749383 0.516462 36 1 0 3.519256 2.444373 1.696900 37 1 0 -1.800380 2.832422 -0.035452 38 1 0 -1.158988 2.849164 -1.687120 39 1 0 -1.652245 4.367245 -0.906320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.821145 0.000000 3 N 2.718311 1.585572 0.000000 4 C 3.008357 2.634336 1.447390 0.000000 5 C 4.425596 3.947625 2.449074 1.519178 0.000000 6 Al 4.107363 3.168930 3.566753 3.837759 4.973221 7 O 2.589330 1.596853 2.661306 3.340904 4.720828 8 C 1.391192 2.739368 3.319335 3.583533 4.737132 9 C 2.399888 4.046537 4.564745 4.526113 5.592790 10 C 2.767554 4.585679 5.189750 4.922454 6.090330 11 C 2.396020 4.101431 4.822001 4.515767 5.844198 12 C 1.387452 2.820947 3.673347 3.582835 5.045475 13 C 5.152714 5.071959 3.686825 2.514257 1.390548 14 C 6.502202 6.304219 4.821858 3.796218 2.409698 15 C 7.144570 6.604101 5.029920 4.299388 2.780905 16 C 6.632613 5.779978 4.201292 3.802355 2.404664 17 C 5.318288 4.404953 2.830143 2.528702 1.391474 18 C 5.097940 4.615512 5.337484 5.496149 6.718564 19 O 5.303415 3.924470 3.875453 4.300550 5.024538 20 C 3.430782 3.043110 2.351645 1.489742 2.493662 21 N 3.929792 3.509226 3.199441 2.619086 3.579289 22 C 5.679031 4.142537 3.615877 4.067831 4.403901 23 H 2.568388 2.900790 2.136491 1.101611 2.144823 24 H 2.151767 2.832900 3.221518 3.743988 4.687404 25 H 3.382627 4.882214 5.282885 5.263103 6.148792 26 H 3.851393 5.669245 6.227446 5.863532 6.940451 27 H 3.377937 4.963251 5.674220 5.245238 6.549370 28 H 2.142870 2.967577 3.850942 3.760627 5.246669 29 H 4.887965 5.185839 4.022861 2.707271 2.149111 30 H 7.200198 7.197173 5.773927 4.658364 3.390239 31 H 8.217203 7.664627 6.084934 5.383156 3.864871 32 H 7.413043 6.368816 4.836959 4.670164 3.385830 33 H 5.172822 3.935414 2.477787 2.712534 2.136924 34 H 6.032515 5.538345 6.068680 6.077290 7.165124 35 H 5.511921 4.901399 5.811210 6.198525 7.448951 36 H 4.766538 4.688593 5.526967 5.562455 6.885027 37 H 5.635623 4.293754 3.433786 3.517825 3.614547 38 H 5.322889 3.627808 3.096222 3.881263 4.225371 39 H 6.760365 5.181709 4.650903 5.096871 5.262509 6 7 8 9 10 6 Al 0.000000 7 O 1.803207 0.000000 8 C 5.445150 3.878991 0.000000 9 C 6.446787 4.981611 1.388661 0.000000 10 C 6.377568 5.123031 2.407659 1.390920 0.000000 11 C 5.281147 4.231494 2.782788 2.408959 1.389354 12 C 3.992644 2.846214 2.418610 2.787533 2.410551 13 C 6.053815 5.840346 5.272517 5.836523 6.236243 14 C 7.183508 7.089501 6.541134 7.080510 7.531521 15 C 7.393861 7.389282 7.239049 7.963162 8.530692 16 C 6.549184 6.542438 6.846371 7.773865 8.416820 17 C 5.288048 5.164378 5.648309 6.662367 7.282922 18 C 1.936596 3.038966 6.486625 7.259449 6.876344 19 O 1.710336 2.969437 6.510327 7.660968 7.788623 20 C 2.825838 2.972756 4.404498 5.249861 5.292088 21 N 2.110514 2.865450 5.102956 5.904905 5.747641 22 C 2.860543 3.699050 6.704774 7.926389 8.238153 23 H 4.427847 3.704675 2.922092 3.629589 3.972753 24 H 5.869000 4.251468 1.085001 2.152306 3.393953 25 H 7.464691 5.958113 2.143849 1.083702 2.150868 26 H 7.360141 6.169865 3.389012 2.147801 1.083850 27 H 5.601910 4.816643 3.866585 3.392039 2.149002 28 H 3.186736 2.392312 3.395137 3.869667 3.396540 29 H 6.200325 5.908500 4.947364 5.280189 5.526295 30 H 8.063001 7.975437 7.149202 7.512765 7.889231 31 H 8.394781 8.448200 8.266073 8.954853 9.534744 32 H 7.037635 7.097191 7.645556 8.652222 9.352352 33 H 4.786296 4.640253 5.614839 6.778569 7.443679 34 H 2.568149 3.996839 7.422317 8.158917 7.706148 35 H 2.519094 3.315139 6.868288 7.693763 7.382044 36 H 2.560210 3.203209 6.125364 6.720096 6.170630 37 H 3.166595 4.016025 6.600463 7.743510 8.024759 38 H 3.245904 3.530600 6.212681 7.512967 7.993459 39 H 3.715332 4.692481 7.776355 9.012886 9.331044 11 12 13 14 15 11 C 0.000000 12 C 1.390490 0.000000 13 C 6.128550 5.610091 0.000000 14 C 7.490051 6.998646 1.388945 0.000000 15 C 8.441897 7.777810 2.404519 1.389139 0.000000 16 C 8.234865 7.379120 2.774245 2.405808 1.390394 17 C 7.021795 6.080511 2.408516 2.784180 2.411177 18 C 5.589214 4.529676 7.654648 8.827895 9.157876 19 O 6.808750 5.480308 6.229967 7.127739 7.017688 20 C 4.510912 3.499432 3.314674 4.525153 5.021394 21 N 4.735602 3.691301 4.352934 5.489166 5.933522 22 C 7.421757 6.101894 5.657569 6.363230 6.030106 23 H 3.716649 3.044554 2.613104 3.989656 4.772653 24 H 3.867751 3.399232 5.300037 6.455352 7.007760 25 H 3.392031 3.871203 6.273694 7.408823 8.297931 26 H 2.147163 3.391861 6.925134 8.162725 9.248466 27 H 1.083798 2.143747 6.748190 8.090857 9.098592 28 H 2.157024 1.082462 5.905595 7.279841 7.987446 29 H 5.467988 5.164019 1.085837 2.147205 3.388184 30 H 7.928245 7.601559 2.145242 1.083843 2.149972 31 H 9.483266 8.851267 3.386989 2.146752 1.084010 32 H 9.153730 8.221336 3.858171 3.388532 2.148570 33 H 7.108022 6.018475 3.382352 3.866721 3.400429 34 H 6.381830 5.399143 8.032705 9.125159 9.428131 35 H 6.144080 5.059480 8.477890 9.654691 9.910240 36 H 4.831433 3.949822 7.699983 8.945466 9.429942 37 H 7.245954 6.013814 4.764240 5.400492 5.099393 38 H 7.317167 5.976880 5.576790 6.296970 5.911470 39 H 8.496986 7.173616 6.470032 7.020028 6.521865 16 17 18 19 20 16 C 0.000000 17 C 1.389273 0.000000 18 C 8.403668 7.163451 0.000000 19 O 5.986583 4.885472 3.187912 0.000000 20 C 4.530356 3.326669 4.340182 3.462571 0.000000 21 N 5.404748 4.250179 3.379429 2.943236 1.154809 22 C 4.886152 3.925478 4.544580 1.395411 3.558525 23 H 4.528633 3.383562 5.859492 5.183193 2.071034 24 H 6.539896 5.403716 7.100665 6.701990 4.809956 25 H 8.188149 7.178763 8.330404 8.604599 6.144687 26 H 9.251948 8.182980 7.732169 8.808439 6.210273 27 H 8.952135 7.762583 5.585270 7.216566 4.989508 28 H 7.515853 6.196727 3.487679 4.802226 3.254442 29 H 3.860048 3.392181 7.625403 6.649902 3.387517 30 H 3.390267 3.867974 9.618142 8.094443 5.323078 31 H 2.149977 3.393356 10.152422 7.920278 6.064200 32 H 1.083946 2.143608 8.917972 6.235414 5.333260 33 H 2.160720 1.082881 6.714746 4.196853 3.396377 34 H 8.716867 7.568112 1.093330 3.452569 4.772029 35 H 9.056640 7.791667 1.095250 3.508404 5.181415 36 H 8.788125 7.518950 1.094443 4.078876 4.444439 37 H 4.062540 3.171728 4.903994 2.076320 2.981907 38 H 4.664241 3.635228 5.039138 2.073444 3.760748 39 H 5.341338 4.596319 5.175092 2.042995 4.573381 21 22 23 24 25 21 N 0.000000 22 C 3.414770 0.000000 23 H 3.115241 5.105342 0.000000 24 H 5.616808 6.713716 3.258672 0.000000 25 H 6.882090 8.774959 4.351152 2.476110 0.000000 26 H 6.642470 9.274188 4.856384 4.288912 2.476831 27 H 5.019382 7.949681 4.477777 4.951541 4.288737 28 H 3.108398 5.609906 3.470513 4.286199 4.953247 29 H 4.378530 6.279080 2.378555 5.145095 5.712996 30 H 6.248217 7.381456 4.669872 7.113781 7.761819 31 H 6.933223 6.863981 5.836276 7.996742 9.232193 32 H 6.117749 4.989561 5.479141 7.254290 9.054010 33 H 4.186454 3.147844 3.706320 5.310739 7.346974 34 H 3.682166 4.785754 6.491474 8.049207 9.236342 35 H 4.311405 4.887019 6.587047 7.414422 8.741839 36 H 3.545876 5.367618 5.719400 6.868925 7.799657 37 H 2.979149 1.100902 4.578851 6.644036 8.570575 38 H 3.879616 1.098417 4.913052 6.070800 8.289307 39 H 4.354747 1.095081 6.155098 7.742700 9.850402 26 27 28 29 30 26 H 0.000000 27 H 2.475676 0.000000 28 H 4.292607 2.482029 0.000000 29 H 6.113507 6.015885 5.533956 0.000000 30 H 8.400615 8.462136 7.926416 2.469068 0.000000 31 H 10.214457 10.125087 9.061365 4.283063 2.476778 32 H 10.219681 9.890824 8.313039 4.943953 4.286795 33 H 8.416870 7.880171 6.057158 4.275608 4.950407 34 H 8.518027 6.269578 4.335829 8.020099 9.880687 35 H 8.251624 6.185191 4.077800 8.494674 10.491663 36 H 6.946290 4.690461 2.877558 7.518206 9.662571 37 H 9.021345 7.755947 5.582846 5.418500 6.390546 38 H 9.056175 7.970777 5.640365 6.242740 7.358819 39 H 10.366571 8.996288 6.638441 7.164202 8.030717 31 32 33 34 35 31 H 0.000000 32 H 2.477270 0.000000 33 H 4.298851 2.489249 0.000000 34 H 10.373575 9.202571 7.165901 0.000000 35 H 10.907818 9.496845 7.223314 1.762743 0.000000 36 H 10.450990 9.404600 7.174490 1.768570 1.759829 37 H 5.931514 4.276578 2.626307 5.072566 5.448444 38 H 6.765384 4.720808 2.672504 5.471827 5.269219 39 H 7.241864 5.246758 3.806604 5.260966 5.420827 36 37 38 39 36 H 0.000000 37 H 5.608043 0.000000 38 H 5.788041 1.771912 0.000000 39 H 6.100706 1.770886 1.776941 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882425 0.2199496 0.1466907 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.2524595973 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.2212920242 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46379249 A.U. after 8 cycles Convg = 0.5095D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14099610D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000325942 0.000182622 -0.000208263 2 16 0.000044958 -0.000294462 -0.000696515 3 7 -0.000079957 -0.001765152 -0.001288016 4 6 0.000151073 -0.000121254 -0.000175630 5 6 0.000105715 0.000467475 0.001108099 6 13 0.000826458 -0.000135468 -0.000855110 7 8 0.000335376 -0.000568420 0.000569759 8 6 -0.000135001 0.000196724 -0.000008334 9 6 -0.000315293 0.000134286 -0.000016477 10 6 -0.000180505 0.000051450 -0.000087558 11 6 0.000247082 0.000056528 -0.000242335 12 6 0.000583353 0.000157287 -0.000352357 13 6 -0.000052203 0.000732903 0.001345625 14 6 -0.000095646 0.000139984 0.000248546 15 6 0.000147803 -0.000522567 -0.000719714 16 6 0.000382522 0.000058268 0.000041366 17 6 0.000370864 0.000645757 0.001111561 18 6 -0.000603783 -0.000037321 0.001359429 19 8 -0.000538551 -0.000427491 0.001115556 20 6 -0.000098233 0.000309923 -0.001884730 21 7 -0.001203880 0.000711709 -0.000681282 22 6 -0.000039393 -0.000038003 -0.000152638 23 1 0.000002406 -0.000001985 0.000037503 24 1 -0.000038433 0.000026904 0.000014860 25 1 -0.000056872 0.000014368 0.000006491 26 1 -0.000038400 -0.000002213 -0.000003181 27 1 0.000028676 -0.000002520 -0.000024782 28 1 0.000084698 0.000015887 -0.000043869 29 1 -0.000020445 0.000081502 0.000161681 30 1 -0.000035817 -0.000003672 -0.000004663 31 1 0.000011961 -0.000120967 -0.000174776 32 1 0.000056361 -0.000015934 -0.000038279 33 1 0.000060266 0.000061571 0.000124507 34 1 -0.000175118 -0.000030970 0.000121156 35 1 0.000023356 0.000029066 0.000227977 36 1 -0.000096712 -0.000003583 0.000183973 37 1 -0.000074650 0.000054405 -0.000035827 38 1 0.000043963 -0.000041925 0.000008068 39 1 0.000046060 0.000005287 -0.000091821 ------------------------------------------------------------------- Cartesian Forces: Max 0.001884730 RMS 0.000467872 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000003286 Magnitude of corrector gradient = 0.0049330351 Magnitude of analytic gradient = 0.0050608101 Magnitude of difference = 0.0004443310 Angle between gradients (degrees)= 4.8815 Pt 20 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.892134 -1.382858 -0.632067 2 16 0 1.089662 0.009478 -1.489023 3 7 0 -0.456122 -0.119826 -1.161059 4 6 0 -0.895789 -0.562007 0.145386 5 6 0 -2.405628 -0.723762 0.192837 6 13 0 1.326870 2.557481 0.379559 7 8 0 1.808416 1.203965 -0.710006 8 6 0 1.699329 -2.644154 -1.186501 9 6 0 2.234206 -3.756892 -0.550786 10 6 0 2.940502 -3.607149 0.638071 11 6 0 3.120909 -2.343567 1.186803 12 6 0 2.602505 -1.222071 0.548853 13 6 0 -2.967489 -1.655288 1.058984 14 6 0 -4.347740 -1.779085 1.152582 15 6 0 -5.169316 -0.973580 0.374204 16 6 0 -4.607118 -0.065181 -0.515709 17 6 0 -3.226824 0.058946 -0.612890 18 6 0 2.913115 3.241422 1.254995 19 8 0 0.118569 3.599431 -0.236577 20 6 0 -0.414138 0.457656 1.117313 21 7 0 0.156111 1.322145 1.628532 22 6 0 -1.168783 3.399501 -0.736522 23 1 0 -0.427452 -1.506938 0.463780 24 1 0 1.137427 -2.754654 -2.108067 25 1 0 2.098496 -4.740762 -0.984358 26 1 0 3.356237 -4.477138 1.133052 27 1 0 3.673686 -2.225251 2.111495 28 1 0 2.762660 -0.229700 0.950462 29 1 0 -2.325588 -2.284585 1.668096 30 1 0 -4.779374 -2.503835 1.833150 31 1 0 -6.246761 -1.062999 0.452874 32 1 0 -5.246012 0.551427 -1.137435 33 1 0 -2.770724 0.751176 -1.309606 34 1 0 2.686271 3.965672 2.042034 35 1 0 3.542009 3.749470 0.516172 36 1 0 3.519354 2.444404 1.696644 37 1 0 -1.800519 2.832503 -0.035527 38 1 0 -1.158974 2.849253 -1.687127 39 1 0 -1.652161 4.367332 -0.906344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.821245 0.000000 3 N 2.718343 1.585474 0.000000 4 C 3.008446 2.634370 1.447629 0.000000 5 C 4.425566 3.947575 2.449153 1.519221 0.000000 6 Al 4.107211 3.168626 3.566586 3.837481 4.973225 7 O 2.589350 1.596958 2.661579 3.341119 4.721168 8 C 1.391200 2.739521 3.319465 3.583838 4.737210 9 C 2.399928 4.046704 4.564926 4.526457 5.592935 10 C 2.767633 4.585861 5.189927 4.922677 6.090424 11 C 2.396067 4.101564 4.822098 4.515791 5.844173 12 C 1.387462 2.821054 3.673410 3.582810 5.045439 13 C 5.152650 5.071908 3.686895 2.514331 1.390553 14 C 6.502153 6.304155 4.821905 3.796273 2.409692 15 C 7.144520 6.604000 5.029923 4.299393 2.780876 16 C 6.632502 5.779811 4.201218 3.802347 2.404646 17 C 5.318166 4.404782 2.830059 2.528693 1.391470 18 C 5.097781 4.615201 5.337327 5.495913 6.718624 19 O 5.303315 3.924207 3.875281 4.300277 5.024536 20 C 3.430264 3.042247 2.350793 1.488739 2.493279 21 N 3.929520 3.509097 3.199363 2.618443 3.579031 22 C 5.679004 4.142353 3.615768 4.067657 4.403952 23 H 2.568415 2.900792 2.136587 1.101640 2.144751 24 H 2.151739 2.833005 3.221574 3.744292 4.687422 25 H 3.382634 4.882336 5.283024 5.263464 6.148919 26 H 3.851469 5.669423 6.227615 5.863741 6.940528 27 H 3.377970 4.963358 5.674304 5.245194 6.549334 28 H 2.142893 2.967695 3.851123 3.760695 5.246838 29 H 4.888051 5.185948 4.023084 2.707443 2.149178 30 H 7.200201 7.197163 5.774018 4.658484 3.390273 31 H 8.217118 7.664482 6.084888 5.383163 3.864842 32 H 7.412826 6.368523 4.836754 4.670097 3.385780 33 H 5.172563 3.935084 2.477518 2.712348 2.136837 34 H 6.032267 5.537960 6.068421 6.076867 7.165038 35 H 5.511927 4.901261 5.811162 6.198417 7.449076 36 H 4.766412 4.688363 5.526857 5.562230 6.885066 37 H 5.635674 4.293632 3.433726 3.517665 3.614600 38 H 5.322892 3.627663 3.096156 3.881246 4.225500 39 H 6.760321 5.181506 4.650804 5.096726 5.262618 6 7 8 9 10 6 Al 0.000000 7 O 1.803065 0.000000 8 C 5.445023 3.879041 0.000000 9 C 6.446713 4.981641 1.388673 0.000000 10 C 6.377562 5.123060 2.407682 1.390919 0.000000 11 C 5.281144 4.231489 2.782771 2.408930 1.389350 12 C 3.992608 2.846217 2.418573 2.787501 2.410559 13 C 6.053970 5.840712 5.272499 5.836585 6.236287 14 C 7.183632 7.089857 6.541155 7.080621 7.531600 15 C 7.393839 7.389584 7.239123 7.963326 8.530794 16 C 6.549204 6.542748 6.846338 7.773910 8.416846 17 C 5.288077 5.164701 5.648253 6.662381 7.282929 18 C 1.936579 3.038556 6.486461 7.259350 6.876356 19 O 1.710344 2.969507 6.510261 7.660948 7.788652 20 C 2.825713 2.972510 4.404035 5.249637 5.292062 21 N 2.111082 2.865805 5.102691 5.904618 5.747328 22 C 2.860580 3.699297 6.704798 7.926462 8.238257 23 H 4.427668 3.704844 2.922308 3.629884 3.972955 24 H 5.868811 4.251525 1.085002 2.152331 3.393980 25 H 7.464584 5.958119 2.143819 1.083698 2.150890 26 H 7.360159 6.169890 3.389027 2.147794 1.083846 27 H 5.601934 4.816598 3.866567 3.392015 2.148995 28 H 3.186816 2.392306 3.395125 3.869637 3.396525 29 H 6.200514 5.908920 4.947522 5.280421 5.526466 30 H 8.063254 7.975863 7.149236 7.512896 7.889359 31 H 8.394829 8.448508 8.266073 8.954954 9.534820 32 H 7.037635 7.097426 7.645385 8.652135 9.352282 33 H 4.786052 4.640373 5.614695 6.778481 7.443557 34 H 2.568034 3.996421 7.422081 8.158742 7.706060 35 H 2.519194 3.314884 6.868259 7.693778 7.382175 36 H 2.560172 3.202805 6.125229 6.720016 6.170652 37 H 3.166781 4.016401 6.600565 7.743684 8.024970 38 H 3.245882 3.530885 6.212733 7.513062 7.993584 39 H 3.715338 4.692657 7.776368 9.012951 9.331137 11 12 13 14 15 11 C 0.000000 12 C 1.390495 0.000000 13 C 6.128512 5.610057 0.000000 14 C 7.490029 6.998618 1.388949 0.000000 15 C 8.441860 7.777753 2.404514 1.389135 0.000000 16 C 8.234803 7.379047 2.774253 2.405814 1.390396 17 C 7.021729 6.080438 2.408530 2.784189 2.411170 18 C 5.589269 4.529668 7.654913 8.828137 9.157933 19 O 6.808765 5.480303 6.230112 7.127841 7.017635 20 C 4.510902 3.499252 3.314745 4.525205 5.021191 21 N 4.735250 3.691014 4.352742 5.488973 5.933284 22 C 7.421824 6.101945 5.657745 6.363351 6.030076 23 H 3.716662 3.044507 2.613056 3.989633 4.772606 24 H 3.867733 3.399189 5.299920 6.455279 7.007774 25 H 3.392022 3.871168 6.273723 7.408913 8.298098 26 H 2.147183 3.391881 6.925159 8.162789 9.248557 27 H 1.083797 2.143746 6.748173 8.090849 9.098545 28 H 2.156997 1.082470 5.905818 7.280058 7.987595 29 H 5.468039 5.164082 1.085849 2.147180 3.388167 30 H 7.928299 7.601610 2.145295 1.083855 2.149943 31 H 9.483236 8.851216 3.387005 2.146778 1.084008 32 H 9.153603 8.221197 3.858175 3.388563 2.148623 33 H 7.107801 6.018236 3.382307 3.866727 3.400477 34 H 6.381758 5.399008 8.032844 9.125277 9.428049 35 H 6.144279 5.059640 8.478184 9.654951 9.910324 36 H 4.831497 3.949820 7.700208 8.945671 9.429975 37 H 7.246120 6.013959 4.764456 5.400619 5.099308 38 H 7.317258 5.976957 5.576983 6.297118 5.911513 39 H 8.497036 7.173646 6.470282 7.020240 6.521927 16 17 18 19 20 16 C 0.000000 17 C 1.389267 0.000000 18 C 8.403745 7.163519 0.000000 19 O 5.986602 4.885519 3.187859 0.000000 20 C 4.530033 3.326225 4.340383 3.462303 0.000000 21 N 5.404701 4.250164 3.379975 2.943820 1.154933 22 C 4.886198 3.925573 4.544560 1.395418 3.558180 23 H 4.528540 3.383444 5.859380 5.183015 2.070486 24 H 6.539776 5.403571 7.100435 6.701861 4.809300 25 H 8.188159 7.178733 8.330280 8.604539 6.144420 26 H 9.251962 8.182974 7.732231 8.808481 6.210327 27 H 8.952084 7.762529 5.585389 7.216592 4.989658 28 H 7.516006 6.196879 3.487702 4.802345 3.254588 29 H 3.860069 3.392236 7.625708 6.650062 3.387756 30 H 3.390256 3.867993 9.618557 8.094656 5.323358 31 H 2.149936 3.393323 10.152575 7.920292 6.064105 32 H 1.083944 2.143550 8.918024 6.235431 5.332888 33 H 2.160799 1.082877 6.714502 4.196661 3.395525 34 H 8.716843 7.568079 1.093356 3.452434 4.772193 35 H 9.056744 7.791780 1.095207 3.508430 5.181554 36 H 8.788177 7.518994 1.094448 4.078819 4.444676 37 H 4.062529 3.171800 4.904183 2.076415 2.981777 38 H 4.664316 3.635354 5.039027 2.073398 3.760240 39 H 5.341492 4.596506 5.175017 2.042974 4.573123 21 22 23 24 25 21 N 0.000000 22 C 3.415294 0.000000 23 H 3.114627 5.105237 0.000000 24 H 5.616533 6.713670 3.258840 0.000000 25 H 6.881779 8.774988 4.351451 2.476085 0.000000 26 H 6.642137 9.274295 4.856574 4.288930 2.476860 27 H 5.019023 7.949751 4.477752 4.951523 4.288744 28 H 3.108392 5.610103 3.470593 4.286184 4.953214 29 H 4.378229 6.279269 2.378662 5.145177 5.713216 30 H 6.248119 7.381663 4.669925 7.113694 7.761913 31 H 6.933099 6.863996 5.836229 7.996647 9.232275 32 H 6.117803 4.989595 5.478985 7.254005 9.053866 33 H 4.186290 3.147740 3.706063 5.310558 7.346868 34 H 3.682517 4.785642 6.491196 8.048916 9.236153 35 H 4.312025 4.887052 6.587047 7.414329 8.741817 36 H 3.546196 5.367600 5.719295 6.868741 7.799565 37 H 2.979711 1.100896 4.578797 6.644041 8.570703 38 H 3.880091 1.098417 4.913037 6.070785 8.289350 39 H 4.355297 1.095075 6.155015 7.742650 9.850426 26 27 28 29 30 26 H 0.000000 27 H 2.475706 0.000000 28 H 4.292599 2.481973 0.000000 29 H 6.113649 6.015929 5.534241 0.000000 30 H 8.400728 8.462228 7.926734 2.469085 0.000000 31 H 10.214527 10.125074 9.061549 4.283064 2.476771 32 H 10.219602 9.890727 8.313141 4.943971 4.286811 33 H 8.416739 7.879940 6.057092 4.275594 4.950422 34 H 8.517989 6.269556 4.335725 8.020242 9.880992 35 H 8.251795 6.185441 4.077963 8.495024 10.492076 36 H 6.946365 4.690586 2.877534 7.518477 9.662949 37 H 9.021561 7.756127 5.583178 5.418729 6.390777 38 H 9.056299 7.970867 5.640571 6.242981 7.359021 39 H 10.366669 8.996340 6.638605 7.164443 8.031016 31 32 33 34 35 31 H 0.000000 32 H 2.477287 0.000000 33 H 4.298884 2.489296 0.000000 34 H 10.373622 9.202566 7.165562 0.000000 35 H 10.907973 9.496905 7.223145 1.762749 0.000000 36 H 10.451117 9.404627 7.174234 1.768495 1.759893 37 H 5.931487 4.276556 2.626119 5.072635 5.448652 38 H 6.765419 4.720810 2.672487 5.471650 5.269171 39 H 7.241983 5.246933 3.806624 5.260822 5.420766 36 37 38 39 36 H 0.000000 37 H 5.608216 0.000000 38 H 5.787967 1.771904 0.000000 39 H 6.100636 1.770884 1.776913 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882509 0.2199498 0.1466898 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.2658370647 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.2346695805 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46379086 A.U. after 8 cycles Convg = 0.5047D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14140766D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000326565 0.000184570 -0.000203685 2 16 0.000142203 -0.000322377 -0.000730185 3 7 -0.000111472 -0.001777217 -0.001274981 4 6 0.000044991 -0.000346262 -0.000452014 5 6 0.000109696 0.000455299 0.001110759 6 13 0.000831520 -0.000115511 -0.000843173 7 8 0.000292840 -0.000613767 0.000545777 8 6 -0.000145436 0.000208319 -0.000007011 9 6 -0.000329047 0.000142927 -0.000022245 10 6 -0.000193402 0.000052135 -0.000093938 11 6 0.000253304 0.000059562 -0.000248360 12 6 0.000598709 0.000170980 -0.000356309 13 6 -0.000051948 0.000753857 0.001383201 14 6 -0.000104908 0.000142854 0.000251657 15 6 0.000142691 -0.000558536 -0.000778595 16 6 0.000393445 0.000068765 0.000034845 17 6 0.000383793 0.000663061 0.001148554 18 6 -0.000633474 -0.000035016 0.001429565 19 8 -0.000550223 -0.000446328 0.001135185 20 6 0.000128635 0.000712303 -0.001432188 21 7 -0.001330216 0.000546234 -0.000858864 22 6 -0.000029202 -0.000030453 -0.000177063 23 1 0.000007008 0.000010605 0.000039656 24 1 -0.000034703 0.000021545 0.000012651 25 1 -0.000052139 0.000010192 0.000007738 26 1 -0.000034602 -0.000001851 -0.000001719 27 1 0.000027850 -0.000001403 -0.000023628 28 1 0.000069686 0.000012534 -0.000041195 29 1 -0.000018455 0.000080979 0.000142428 30 1 -0.000025555 0.000005106 -0.000002649 31 1 0.000011369 -0.000112981 -0.000156828 32 1 0.000046398 -0.000012837 -0.000027259 33 1 0.000045748 0.000058062 0.000107459 34 1 -0.000167272 -0.000031258 0.000108128 35 1 0.000033879 0.000032711 0.000209441 36 1 -0.000092154 -0.000002924 0.000170814 37 1 -0.000065973 0.000053383 -0.000024878 38 1 0.000038455 -0.000044280 0.000007843 39 1 0.000041394 0.000007021 -0.000088933 ------------------------------------------------------------------- Cartesian Forces: Max 0.001777217 RMS 0.000471038 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000004574 Magnitude of corrector gradient = 0.0051130341 Magnitude of analytic gradient = 0.0050950549 Magnitude of difference = 0.0005121137 Angle between gradients (degrees)= 5.7476 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0004108579 Current lowest Hessian eigenvalue = 0.0000255034 Pt 20 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.892128 -1.382861 -0.632067 2 16 0 1.089715 0.009445 -1.489042 3 7 0 -0.456150 -0.119830 -1.161035 4 6 0 -0.895879 -0.562259 0.145079 5 6 0 -2.405638 -0.723802 0.192798 6 13 0 1.326860 2.557497 0.379598 7 8 0 1.808326 1.203925 -0.710029 8 6 0 1.699309 -2.644147 -1.186502 9 6 0 2.234179 -3.756883 -0.550786 10 6 0 2.940483 -3.607137 0.638066 11 6 0 3.120907 -2.343553 1.186793 12 6 0 2.602498 -1.222055 0.548849 13 6 0 -2.967486 -1.655259 1.059024 14 6 0 -4.347738 -1.779076 1.152586 15 6 0 -5.169313 -0.973632 0.374131 16 6 0 -4.607107 -0.065167 -0.515708 17 6 0 -3.226814 0.058972 -0.612860 18 6 0 2.913086 3.241433 1.255085 19 8 0 0.118565 3.599426 -0.236579 20 6 0 -0.414150 0.457750 1.117851 21 7 0 0.156293 1.322368 1.628394 22 6 0 -1.168772 3.399495 -0.736550 23 1 0 -0.427435 -1.506989 0.463793 24 1 0 1.137408 -2.754659 -2.108068 25 1 0 2.098470 -4.740762 -0.984342 26 1 0 3.356229 -4.477123 1.133049 27 1 0 3.673687 -2.225239 2.111485 28 1 0 2.762591 -0.229686 0.950477 29 1 0 -2.325577 -2.284554 1.668120 30 1 0 -4.779361 -2.503806 1.833173 31 1 0 -6.246757 -1.063045 0.452827 32 1 0 -5.246018 0.551449 -1.137410 33 1 0 -2.770740 0.751187 -1.309608 34 1 0 2.686208 3.965698 2.042089 35 1 0 3.542050 3.749459 0.516290 36 1 0 3.519289 2.444403 1.696758 37 1 0 -1.800526 2.832578 -0.035498 38 1 0 -1.158965 2.849154 -1.687104 39 1 0 -1.652128 4.367325 -0.906463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.821205 0.000000 3 N 2.718357 1.585559 0.000000 4 C 3.008376 2.634346 1.447425 0.000000 5 C 4.425557 3.947623 2.449112 1.519127 0.000000 6 Al 4.107239 3.168694 3.566617 3.837766 4.973265 7 O 2.589317 1.596886 2.661501 3.341159 4.721093 8 C 1.391194 2.739468 3.319462 3.583624 4.737171 9 C 2.399914 4.046647 4.564912 4.526269 5.592889 10 C 2.767615 4.585804 5.189912 4.922600 6.090394 11 C 2.396056 4.101517 4.822093 4.515833 5.844171 12 C 1.387460 2.821011 3.673408 3.582876 5.045439 13 C 5.152654 5.071958 3.686870 2.514259 1.390552 14 C 6.502146 6.304197 4.821867 3.796188 2.409678 15 C 7.144498 6.604035 5.029872 4.299294 2.780862 16 C 6.632490 5.779855 4.201176 3.802230 2.404630 17 C 5.318159 4.404835 2.830025 2.528568 1.391456 18 C 5.097822 4.615264 5.337366 5.496217 6.718658 19 O 5.303312 3.924253 3.875279 4.300510 5.024567 20 C 3.430595 3.042775 2.351316 1.489553 2.493554 21 N 3.929513 3.509052 3.199365 2.618990 3.579279 22 C 5.678992 4.142396 3.615753 4.067830 4.403987 23 H 2.568403 2.900842 2.136610 1.101605 2.144786 24 H 2.151746 2.832974 3.221587 3.744001 4.687382 25 H 3.382628 4.882292 5.283021 5.263231 6.148871 26 H 3.851452 5.669368 6.227604 5.863673 6.940504 27 H 3.377963 4.963318 5.674301 5.245302 6.549341 28 H 2.142887 2.967651 3.851084 3.760808 5.246792 29 H 4.888041 5.185973 4.023047 2.707395 2.149170 30 H 7.200187 7.197193 5.773974 4.658401 3.390251 31 H 8.217100 7.664523 6.084845 5.383065 3.864828 32 H 7.412830 6.368588 4.836735 4.669992 3.385775 33 H 5.172577 3.935160 2.477513 2.712260 2.136847 34 H 6.032309 5.538016 6.068440 6.077203 7.165068 35 H 5.511957 4.901327 5.811233 6.198704 7.449141 36 H 4.766448 4.688409 5.526880 5.562503 6.885070 37 H 5.635735 4.293758 3.433787 3.517942 3.614709 38 H 5.322802 3.627635 3.096057 3.881218 4.225428 39 H 6.760301 5.181526 4.650778 5.096906 5.262673 6 7 8 9 10 6 Al 0.000000 7 O 1.803123 0.000000 8 C 5.445042 3.878991 0.000000 9 C 6.446723 4.981599 1.388670 0.000000 10 C 6.377562 5.123033 2.407678 1.390920 0.000000 11 C 5.281142 4.231478 2.782774 2.408935 1.389352 12 C 3.992607 2.846202 2.418582 2.787509 2.410562 13 C 6.053952 5.840622 5.272500 5.836577 6.236275 14 C 7.183623 7.089764 6.541136 7.080596 7.531581 15 C 7.393860 7.389492 7.239072 7.963269 8.530756 16 C 6.549191 6.542640 6.846312 7.773879 8.416821 17 C 5.288057 5.164590 5.648239 6.662360 7.282906 18 C 1.936584 3.038685 6.486498 7.259374 6.876364 19 O 1.710341 2.969490 6.510247 7.660929 7.788632 20 C 2.825787 2.972763 4.404375 5.249869 5.292170 21 N 2.110749 2.865565 5.102723 5.904679 5.747390 22 C 2.860581 3.699235 6.704771 7.926432 8.238230 23 H 4.427718 3.704800 2.922267 3.629819 3.972891 24 H 5.868848 4.251474 1.085001 2.152321 3.393972 25 H 7.464602 5.958081 2.143826 1.083700 2.150883 26 H 7.360156 6.169866 3.389027 2.147799 1.083848 27 H 5.601928 4.816605 3.866571 3.392020 2.148998 28 H 3.186788 2.392310 3.395125 3.869641 3.396531 29 H 6.200487 5.908827 4.947513 5.280405 5.526448 30 H 8.063225 7.975761 7.149216 7.512869 7.889335 31 H 8.394841 8.448417 8.266030 8.954903 9.534784 32 H 7.037632 7.097333 7.645378 8.652121 9.352270 33 H 4.786073 4.640292 5.614693 6.778475 7.443553 34 H 2.568022 3.996526 7.422117 8.158774 7.706087 35 H 2.519231 3.315026 6.868289 7.693786 7.382156 36 H 2.560165 3.202937 6.125265 6.720038 6.170656 37 H 3.166783 4.016380 6.600619 7.743730 8.025010 38 H 3.245866 3.530760 6.212623 7.512947 7.993472 39 H 3.715346 4.692592 7.776328 9.012915 9.331114 11 12 13 14 15 11 C 0.000000 12 C 1.390496 0.000000 13 C 6.128507 5.610050 0.000000 14 C 7.490025 6.998611 1.388950 0.000000 15 C 8.441851 7.777742 2.404524 1.389142 0.000000 16 C 8.234790 7.379030 2.774263 2.405818 1.390395 17 C 7.021712 6.080417 2.408534 2.784186 2.411167 18 C 5.589269 4.529676 7.654878 8.828113 9.157949 19 O 6.808748 5.480283 6.230090 7.127828 7.017655 20 C 4.510952 3.499382 3.314783 4.525230 5.021309 21 N 4.735286 3.690993 4.352980 5.489230 5.933537 22 C 7.421806 6.101922 5.657738 6.363353 6.030106 23 H 3.716625 3.044490 2.613071 3.989642 4.772621 24 H 3.867737 3.399201 5.299935 6.455266 7.007717 25 H 3.392022 3.871177 6.273722 7.408890 8.298035 26 H 2.147181 3.391882 6.925154 8.162778 9.248527 27 H 1.083798 2.143748 6.748164 8.090847 9.098547 28 H 2.157005 1.082465 5.905744 7.279989 7.987535 29 H 5.468030 5.164067 1.085843 2.147189 3.388179 30 H 7.928286 7.601593 2.145281 1.083850 2.149953 31 H 9.483225 8.851204 3.387007 2.146773 1.084009 32 H 9.153600 8.221191 3.858185 3.388559 2.148607 33 H 7.107808 6.018241 3.382323 3.866724 3.400460 34 H 6.381782 5.399033 8.032797 9.125242 9.428058 35 H 6.144244 5.059622 8.478183 9.654964 9.910380 36 H 4.831490 3.949826 7.700142 8.945615 9.429958 37 H 7.246160 6.013994 4.764500 5.400665 5.099388 38 H 7.317158 5.976858 5.576891 6.297033 5.911453 39 H 8.497027 7.173628 6.470303 7.020273 6.521988 16 17 18 19 20 16 C 0.000000 17 C 1.389266 0.000000 18 C 8.403726 7.163494 0.000000 19 O 5.986580 4.885486 3.187878 0.000000 20 C 4.530215 3.326479 4.340303 3.462427 0.000000 21 N 5.404850 4.250271 3.379657 2.943559 1.154826 22 C 4.886185 3.925549 4.544574 1.395414 3.558387 23 H 4.528569 3.383480 5.859415 5.183061 2.070789 24 H 6.539759 5.403573 7.100489 6.701859 4.809726 25 H 8.188136 7.178725 8.330310 8.604528 6.144673 26 H 9.251944 8.182958 7.732229 8.808461 6.210391 27 H 8.952073 7.762512 5.585377 7.216580 4.989604 28 H 7.515931 6.196799 3.487707 4.802299 3.254576 29 H 3.860073 3.392228 7.625662 6.650033 3.387710 30 H 3.390262 3.867986 9.618508 8.094628 5.323304 31 H 2.149947 3.393327 10.152580 7.920306 6.064188 32 H 1.083944 2.143565 8.918017 6.235416 5.333097 33 H 2.160777 1.082877 6.714525 4.196658 3.395905 34 H 8.716803 7.568032 1.093348 3.452430 4.772016 35 H 9.056774 7.791803 1.095219 3.508499 5.181577 36 H 8.788132 7.518945 1.094447 4.078823 4.444533 37 H 4.062564 3.171835 4.904172 2.076391 2.981956 38 H 4.664239 3.635260 5.039043 2.073406 3.760497 39 H 5.341496 4.596493 5.175046 2.042980 4.573315 21 22 23 24 25 21 N 0.000000 22 C 3.415144 0.000000 23 H 3.114851 5.105291 0.000000 24 H 5.616573 6.713653 3.258817 0.000000 25 H 6.881859 8.774967 4.351388 2.476086 0.000000 26 H 6.642218 9.274273 4.856512 4.288926 2.476853 27 H 5.019060 7.949739 4.477720 4.951527 4.288741 28 H 3.108253 5.610047 3.470538 4.286188 4.953219 29 H 4.378486 6.279255 2.378645 5.145179 5.713205 30 H 6.248377 7.381653 4.669914 7.113682 7.761889 31 H 6.933340 6.864023 5.836241 7.996602 9.232220 32 H 6.117920 4.989588 5.479029 7.254010 9.053863 33 H 4.186361 3.147734 3.706128 5.310567 7.346870 34 H 3.682229 4.785634 6.491233 8.048962 9.236187 35 H 4.311716 4.887118 6.587095 7.414385 8.741834 36 H 3.545897 5.367598 5.719296 6.868792 7.799591 37 H 2.979666 1.100900 4.578921 6.644112 8.570761 38 H 3.879884 1.098419 4.912991 6.070689 8.289245 39 H 4.355186 1.095079 6.155083 7.742611 9.850395 26 27 28 29 30 26 H 0.000000 27 H 2.475701 0.000000 28 H 4.292605 2.481988 0.000000 29 H 6.113638 6.015917 5.534161 0.000000 30 H 8.400712 8.462214 7.926652 2.469082 0.000000 31 H 10.214498 10.125070 9.061484 4.283069 2.476773 32 H 10.219597 9.890725 8.313077 4.943975 4.286808 33 H 8.416741 7.879950 6.057049 4.275600 4.950415 34 H 8.518011 6.269580 4.335747 8.020193 9.880934 35 H 8.251762 6.185386 4.077950 8.495003 10.492063 36 H 6.946358 4.690565 2.877548 7.518399 9.662866 37 H 9.021604 7.756162 5.583157 5.418767 6.390805 38 H 9.056190 7.970776 5.640452 6.242874 7.358927 39 H 10.366653 8.996344 6.638560 7.164461 8.031042 31 32 33 34 35 31 H 0.000000 32 H 2.477281 0.000000 33 H 4.298873 2.489287 0.000000 34 H 10.373615 9.202528 7.165559 0.000000 35 H 10.908023 9.496953 7.223216 1.762750 0.000000 36 H 10.451087 9.404594 7.174237 1.768506 1.759885 37 H 5.931552 4.276585 2.626187 5.072584 5.448693 38 H 6.765370 4.720764 2.672412 5.471646 5.269254 39 H 7.242044 5.246931 3.806609 5.260839 5.420836 36 37 38 39 36 H 0.000000 37 H 5.608192 0.000000 38 H 5.787954 1.771913 0.000000 39 H 6.100651 1.770889 1.776922 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882471 0.2199494 0.1466897 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.2576157714 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.2264482559 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46379037 A.U. after 8 cycles Convg = 0.3634D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14118218D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000327389 0.000182135 -0.000205357 2 16 0.000081772 -0.000329118 -0.000716467 3 7 -0.000079118 -0.001780338 -0.001296866 4 6 0.000164505 -0.000115291 -0.000186844 5 6 0.000101169 0.000443664 0.001093578 6 13 0.000833164 -0.000117804 -0.000845938 7 8 0.000305961 -0.000589135 0.000558952 8 6 -0.000142724 0.000202181 -0.000007799 9 6 -0.000326855 0.000138343 -0.000019256 10 6 -0.000190090 0.000054032 -0.000092611 11 6 0.000251847 0.000059986 -0.000248037 12 6 0.000594726 0.000163753 -0.000356078 13 6 -0.000062755 0.000749743 0.001367903 14 6 -0.000100654 0.000145101 0.000251760 15 6 0.000146364 -0.000550805 -0.000761959 16 6 0.000385641 0.000066387 0.000037173 17 6 0.000366729 0.000658567 0.001132341 18 6 -0.000625632 -0.000035821 0.001409241 19 8 -0.000545512 -0.000439743 0.001129046 20 6 -0.000066146 0.000354752 -0.001775603 21 7 -0.001219045 0.000714569 -0.000724834 22 6 -0.000033172 -0.000032904 -0.000171539 23 1 0.000007743 -0.000015502 0.000019630 24 1 -0.000034904 0.000023364 0.000012813 25 1 -0.000053036 0.000011635 0.000007124 26 1 -0.000035764 -0.000001352 -0.000002561 27 1 0.000027586 -0.000001650 -0.000023990 28 1 0.000073627 0.000014820 -0.000040930 29 1 -0.000016840 0.000078461 0.000145304 30 1 -0.000029187 0.000003374 -0.000001271 31 1 0.000011222 -0.000115193 -0.000161610 32 1 0.000048299 -0.000011647 -0.000028547 33 1 0.000049471 0.000057301 0.000110409 34 1 -0.000168488 -0.000029313 0.000112807 35 1 0.000029843 0.000030698 0.000214938 36 1 -0.000092281 -0.000003015 0.000173991 37 1 -0.000066808 0.000053942 -0.000028945 38 1 0.000038995 -0.000043521 0.000009098 39 1 0.000042957 0.000005344 -0.000089068 ------------------------------------------------------------------- Cartesian Forces: Max 0.001780338 RMS 0.000470250 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002213 Magnitude of corrector gradient = 0.0050543659 Magnitude of analytic gradient = 0.0050865355 Magnitude of difference = 0.0003868202 Angle between gradients (degrees)= 4.3570 Pt 20 Step number 5 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.892133 -1.382877 -0.632080 2 16 0 1.089705 0.009428 -1.489052 3 7 0 -0.456114 -0.119806 -1.161032 4 6 0 -0.895799 -0.562112 0.145264 5 6 0 -2.405628 -0.723808 0.192746 6 13 0 1.326846 2.557504 0.379610 7 8 0 1.808299 1.203948 -0.710046 8 6 0 1.699319 -2.644168 -1.186512 9 6 0 2.234181 -3.756899 -0.550779 10 6 0 2.940491 -3.607136 0.638067 11 6 0 3.120914 -2.343548 1.186786 12 6 0 2.602489 -1.222061 0.548840 13 6 0 -2.967473 -1.655269 1.058968 14 6 0 -4.347720 -1.779060 1.152604 15 6 0 -5.169315 -0.973602 0.374191 16 6 0 -4.607135 -0.065161 -0.515690 17 6 0 -3.226841 0.058950 -0.612914 18 6 0 2.913107 3.241428 1.255049 19 8 0 0.118581 3.599448 -0.236608 20 6 0 -0.414133 0.457650 1.117712 21 7 0 0.156227 1.322310 1.628433 22 6 0 -1.168774 3.399482 -0.736526 23 1 0 -0.427444 -1.507024 0.463676 24 1 0 1.137431 -2.754677 -2.108086 25 1 0 2.098467 -4.740780 -0.984327 26 1 0 3.356235 -4.477117 1.133055 27 1 0 3.673698 -2.225228 2.111473 28 1 0 2.762571 -0.229686 0.950465 29 1 0 -2.325550 -2.284551 1.668066 30 1 0 -4.779328 -2.503760 1.833232 31 1 0 -6.246754 -1.063012 0.452907 32 1 0 -5.246055 0.551484 -1.137349 33 1 0 -2.770780 0.751175 -1.309660 34 1 0 2.686268 3.965690 2.042073 35 1 0 3.542032 3.749458 0.516235 36 1 0 3.519327 2.444401 1.696705 37 1 0 -1.800469 2.832475 -0.035503 38 1 0 -1.158982 2.849216 -1.687121 39 1 0 -1.652184 4.367295 -0.906342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.821210 0.000000 3 N 2.718346 1.585514 0.000000 4 C 3.008402 2.634364 1.447538 0.000000 5 C 4.425546 3.947585 2.449109 1.519205 0.000000 6 Al 4.107270 3.168726 3.566583 3.837587 4.973257 7 O 2.589357 1.596905 2.661443 3.341058 4.721065 8 C 1.391197 2.739477 3.319480 3.583744 4.737164 9 C 2.399915 4.046653 4.564926 4.526358 5.592879 10 C 2.767608 4.585802 5.189909 4.922615 6.090392 11 C 2.396052 4.101514 4.822075 4.515779 5.844171 12 C 1.387458 2.821008 3.673376 3.582796 5.045423 13 C 5.152632 5.071914 3.686864 2.514295 1.390551 14 C 6.502141 6.304176 4.821891 3.796243 2.409691 15 C 7.144518 6.604041 5.029924 4.299380 2.780879 16 C 6.632526 5.779877 4.201241 3.802346 2.404648 17 C 5.318188 4.404842 2.830073 2.528697 1.391470 18 C 5.097827 4.615269 5.337321 5.496027 6.718670 19 O 5.303343 3.924276 3.875266 4.300393 5.024591 20 C 3.430477 3.042639 2.351146 1.489151 2.493482 21 N 3.929545 3.509096 3.199340 2.618701 3.579231 22 C 5.678998 4.142401 3.615726 4.067714 4.403960 23 H 2.568372 2.900778 2.136556 1.101635 2.144770 24 H 2.151745 2.832977 3.221621 3.744188 4.687379 25 H 3.382627 4.882297 5.283040 5.263351 6.148856 26 H 3.851444 5.669364 6.227600 5.863683 6.940502 27 H 3.377959 4.963314 5.674279 5.245210 6.549349 28 H 2.142885 2.967642 3.851029 3.760654 5.246767 29 H 4.888000 5.185914 4.023023 2.707381 2.149164 30 H 7.200176 7.197168 5.773996 4.658436 3.390262 31 H 8.217117 7.664527 6.084895 5.383147 3.864841 32 H 7.412879 6.368624 4.836809 4.670109 3.385786 33 H 5.172625 3.935189 2.477574 2.712394 2.136851 34 H 6.032322 5.538038 6.068420 6.077012 7.165109 35 H 5.511955 4.901317 5.811162 6.198516 7.449121 36 H 4.766451 4.688412 5.526839 5.562322 6.885095 37 H 5.635637 4.293659 3.433667 3.517717 3.614618 38 H 5.322878 3.627702 3.096108 3.881245 4.225462 39 H 6.760316 5.181555 4.650755 5.096768 5.262603 6 7 8 9 10 6 Al 0.000000 7 O 1.803126 0.000000 8 C 5.445078 3.879033 0.000000 9 C 6.446749 4.981641 1.388670 0.000000 10 C 6.377573 5.123065 2.407676 1.390919 0.000000 11 C 5.281148 4.231508 2.782777 2.408939 1.389352 12 C 3.992621 2.846235 2.418585 2.787511 2.410557 13 C 6.053938 5.840594 5.272480 5.836552 6.236263 14 C 7.183593 7.089738 6.541143 7.080592 7.531576 15 C 7.393838 7.389478 7.239110 7.963295 8.530772 16 C 6.549203 6.542645 6.846359 7.773916 8.416852 17 C 5.288094 5.164600 5.648266 6.662381 7.282933 18 C 1.936588 3.038672 6.486505 7.259376 6.876354 19 O 1.710344 2.969464 6.510284 7.660961 7.788651 20 C 2.825808 2.972687 4.404248 5.249748 5.292074 21 N 2.110833 2.865631 5.102744 5.904678 5.747381 22 C 2.860561 3.699194 6.704786 7.926436 8.238219 23 H 4.427752 3.704800 2.922215 3.629781 3.972892 24 H 5.868882 4.251504 1.085002 2.152328 3.393975 25 H 7.464628 5.958122 2.143823 1.083699 2.150887 26 H 7.360163 6.169897 3.389021 2.147793 1.083847 27 H 5.601927 4.816631 3.866573 3.392022 2.148997 28 H 3.186787 2.392329 3.395129 3.869646 3.396530 29 H 6.200453 5.908787 4.947475 5.280363 5.526420 30 H 8.063174 7.975725 7.149226 7.512867 7.889326 31 H 8.394816 8.448400 8.266065 8.954925 9.534795 32 H 7.037635 7.097338 7.645444 8.652176 9.352312 33 H 4.786125 4.640313 5.614740 6.778515 7.443596 34 H 2.568034 3.996524 7.422133 8.158777 7.706072 35 H 2.519220 3.314999 6.868290 7.693789 7.382152 36 H 2.560177 3.202935 6.125268 6.720038 6.170646 37 H 3.166706 4.016257 6.600527 7.743628 8.024898 38 H 3.245892 3.530770 6.212710 7.513028 7.993538 39 H 3.715324 4.692573 7.776354 9.012923 9.331099 11 12 13 14 15 11 C 0.000000 12 C 1.390493 0.000000 13 C 6.128500 5.610025 0.000000 14 C 7.490014 6.998585 1.388947 0.000000 15 C 8.441857 7.777736 2.404516 1.389138 0.000000 16 C 8.234816 7.379046 2.774253 2.405815 1.390396 17 C 7.021745 6.080440 2.408528 2.784188 2.411171 18 C 5.589258 4.529674 7.654888 8.828103 9.157944 19 O 6.808764 5.480300 6.230112 7.127840 7.017670 20 C 4.510880 3.499294 3.314728 4.525173 5.021260 21 N 4.735286 3.691009 4.352903 5.489121 5.933441 22 C 7.421789 6.101906 5.657705 6.363317 6.030081 23 H 3.716652 3.044496 2.613062 3.989635 4.772618 24 H 3.867740 3.399201 5.299921 6.455293 7.007779 25 H 3.392027 3.871178 6.273689 7.408886 8.298063 26 H 2.147179 3.391877 6.925142 8.162770 9.248540 27 H 1.083797 2.143747 6.748168 8.090837 9.098548 28 H 2.157005 1.082468 5.905714 7.279949 7.987509 29 H 5.468005 5.164022 1.085846 2.147183 3.388170 30 H 7.928264 7.601555 2.145283 1.083850 2.149947 31 H 9.483225 8.851193 3.386999 2.146772 1.084005 32 H 9.153632 8.221213 3.858173 3.388557 2.148611 33 H 7.107855 6.018281 3.382316 3.866726 3.400467 34 H 6.381764 5.399030 8.032836 9.125256 9.428075 35 H 6.144242 5.059625 8.478165 9.654930 9.910350 36 H 4.831481 3.949827 7.700168 8.945620 9.429967 37 H 7.246049 6.013881 4.764411 5.400587 5.099333 38 H 7.317216 5.976913 5.576920 6.297065 5.911490 39 H 8.497003 7.173611 6.470217 7.020174 6.521898 16 17 18 19 20 16 C 0.000000 17 C 1.389269 0.000000 18 C 8.403754 7.163548 0.000000 19 O 5.986621 4.885548 3.187884 0.000000 20 C 4.530186 3.326462 4.340370 3.462494 0.000000 21 N 5.404808 4.250278 3.379766 2.943664 1.154896 22 C 4.886188 3.925566 4.544570 1.395417 3.558378 23 H 4.528569 3.383481 5.859467 5.183107 2.070720 24 H 6.539821 5.403601 7.100491 6.701895 4.809591 25 H 8.188170 7.178736 8.330312 8.604559 6.144542 26 H 9.251971 8.182982 7.732217 8.808479 6.210301 27 H 8.952098 7.762550 5.585363 7.216592 4.989565 28 H 7.515932 6.196815 3.487702 4.802301 3.254512 29 H 3.860067 3.392226 7.625652 6.650039 3.387635 30 H 3.390258 3.867988 9.618473 8.094621 5.323235 31 H 2.149939 3.393325 10.152571 7.920319 6.064144 32 H 1.083942 2.143559 8.918032 6.235442 5.333064 33 H 2.160785 1.082876 6.714586 4.196725 3.395891 34 H 8.716858 7.568119 1.093351 3.452468 4.772135 35 H 9.056771 7.791820 1.095211 3.508461 5.181604 36 H 8.788172 7.519009 1.094447 4.078837 4.444607 37 H 4.062542 3.171810 4.904138 2.076401 2.981883 38 H 4.664290 3.635319 5.039058 2.073403 3.760516 39 H 5.341442 4.596463 5.175043 2.042973 4.573280 21 22 23 24 25 21 N 0.000000 22 C 3.415158 0.000000 23 H 3.114877 5.105277 0.000000 24 H 5.616596 6.713674 3.258747 0.000000 25 H 6.881851 8.774972 4.351335 2.476092 0.000000 26 H 6.642198 9.274257 4.856516 4.288926 2.476854 27 H 5.019059 7.949716 4.477769 4.951529 4.288745 28 H 3.108273 5.610015 3.470555 4.286186 4.953223 29 H 4.378383 6.279206 2.378636 5.145151 5.713158 30 H 6.248235 7.381599 4.669909 7.113718 7.761891 31 H 6.933238 6.863999 5.836234 7.996662 9.232244 32 H 6.117873 4.989586 5.479027 7.254096 9.053920 33 H 4.186401 3.147766 3.706131 5.310611 7.346903 34 H 3.682345 4.785661 6.491312 8.048977 9.236191 35 H 4.311811 4.887084 6.587117 7.414374 8.741837 36 H 3.546011 5.367596 5.719364 6.868790 7.799590 37 H 2.979588 1.100894 4.578824 6.644029 8.570657 38 H 3.879964 1.098416 4.913034 6.070777 8.289327 39 H 4.355154 1.095073 6.155043 7.742649 9.850406 26 27 28 29 30 26 H 0.000000 27 H 2.475700 0.000000 28 H 4.292604 2.481991 0.000000 29 H 6.113613 6.015904 5.534112 0.000000 30 H 8.400700 8.462189 7.926596 2.469080 0.000000 31 H 10.214505 10.125066 9.061453 4.283061 2.476770 32 H 10.219635 9.890751 8.313078 4.943966 4.286805 33 H 8.416781 7.880001 6.057080 4.275596 4.950418 34 H 8.517990 6.269553 4.335736 8.020207 9.880916 35 H 8.251759 6.185385 4.077954 8.494969 10.492008 36 H 6.946346 4.690554 2.877551 7.518405 9.662847 37 H 9.021489 7.756054 5.583037 5.418655 6.390710 38 H 9.056254 7.970827 5.640485 6.242895 7.358950 39 H 10.366630 8.996309 6.638526 7.164360 8.030920 31 32 33 34 35 31 H 0.000000 32 H 2.477279 0.000000 33 H 4.298874 2.489288 0.000000 34 H 10.373629 9.202568 7.165653 0.000000 35 H 10.907989 9.496939 7.223239 1.762745 0.000000 36 H 10.451092 9.404622 7.174308 1.768498 1.759885 37 H 5.931511 4.276570 2.626174 5.072603 5.448632 38 H 6.765403 4.720804 2.672480 5.471686 5.269226 39 H 7.241952 5.246874 3.806605 5.260855 5.420824 36 37 38 39 36 H 0.000000 37 H 5.608153 0.000000 38 H 5.787981 1.771900 0.000000 39 H 6.100647 1.770881 1.776915 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882475 0.2199496 0.1466898 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.2597576293 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.2285900800 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46378945 A.U. after 7 cycles Convg = 0.5948D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14128227D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000327194 0.000184479 -0.000204716 2 16 0.000103321 -0.000312556 -0.000718405 3 7 -0.000100511 -0.001776760 -0.001273573 4 6 0.000086009 -0.000264041 -0.000348118 5 6 0.000111884 0.000462059 0.001116943 6 13 0.000835503 -0.000122406 -0.000854415 7 8 0.000311371 -0.000596860 0.000556699 8 6 -0.000142910 0.000206103 -0.000006650 9 6 -0.000326678 0.000140497 -0.000020699 10 6 -0.000190903 0.000052235 -0.000092319 11 6 0.000251861 0.000058142 -0.000246940 12 6 0.000596345 0.000166120 -0.000355834 13 6 -0.000054939 0.000750431 0.001376489 14 6 -0.000103769 0.000143213 0.000248335 15 6 0.000146812 -0.000551946 -0.000767215 16 6 0.000392567 0.000063554 0.000035735 17 6 0.000381364 0.000658926 0.001141690 18 6 -0.000630792 -0.000036731 0.001418614 19 8 -0.000548002 -0.000442539 0.001134118 20 6 0.000055534 0.000573246 -0.001610773 21 7 -0.001297514 0.000593630 -0.000797351 22 6 -0.000029875 -0.000032398 -0.000174219 23 1 0.000005201 0.000010537 0.000038574 24 1 -0.000035175 0.000022500 0.000013003 25 1 -0.000052465 0.000010910 0.000007481 26 1 -0.000034926 -0.000001952 -0.000001901 27 1 0.000027632 -0.000001699 -0.000023479 28 1 0.000073959 0.000013499 -0.000041575 29 1 -0.000018346 0.000079598 0.000145136 30 1 -0.000028388 0.000001632 -0.000002162 31 1 0.000008780 -0.000113514 -0.000158481 32 1 0.000047019 -0.000012407 -0.000030674 33 1 0.000048946 0.000058713 0.000109707 34 1 -0.000168475 -0.000030085 0.000110910 35 1 0.000032252 0.000032058 0.000211170 36 1 -0.000092191 -0.000003391 0.000172533 37 1 -0.000068156 0.000052578 -0.000025397 38 1 0.000039540 -0.000044044 0.000007605 39 1 0.000040919 0.000008669 -0.000089845 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776760 RMS 0.000470836 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000509 Magnitude of corrector gradient = 0.0050853503 Magnitude of analytic gradient = 0.0050928730 Magnitude of difference = 0.0001811530 Angle between gradients (degrees)= 2.0379 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0001062259 Current lowest Hessian eigenvalue = 0.0000028589 Pt 20 Step number 6 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16833 NET REACTION COORDINATE UP TO THIS POINT = 3.41974 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 6 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.893805 -1.381903 -0.633121 2 16 0 1.089833 0.008906 -1.490381 3 7 0 -0.456574 -0.127682 -1.166726 4 6 0 -0.895261 -0.563165 0.143813 5 6 0 -2.405099 -0.721419 0.198573 6 13 0 1.328765 2.557190 0.377629 7 8 0 1.809652 1.201678 -0.707823 8 6 0 1.698597 -2.643095 -1.186527 9 6 0 2.232540 -3.756166 -0.550880 10 6 0 2.939531 -3.606884 0.637609 11 6 0 3.122187 -2.343271 1.185545 12 6 0 2.605560 -1.221228 0.547032 13 6 0 -2.967797 -1.651476 1.066058 14 6 0 -4.348269 -1.778376 1.153849 15 6 0 -5.168522 -0.976364 0.370305 16 6 0 -4.605075 -0.064862 -0.515548 17 6 0 -3.224873 0.062324 -0.607035 18 6 0 2.909884 3.241220 1.262240 19 8 0 0.116460 3.597746 -0.232211 20 6 0 -0.414143 0.460255 1.108788 21 7 0 0.150615 1.324991 1.625050 22 6 0 -1.168942 3.399320 -0.737393 23 1 0 -0.427113 -1.506906 0.465850 24 1 0 1.135234 -2.753219 -2.107235 25 1 0 2.095249 -4.740047 -0.983931 26 1 0 3.354067 -4.477263 1.132920 27 1 0 3.675363 -2.225362 2.110056 28 1 0 2.767168 -0.228815 0.947900 29 1 0 -2.326767 -2.279764 1.677098 30 1 0 -4.781202 -2.503812 1.832865 31 1 0 -6.246088 -1.069974 0.442957 32 1 0 -5.242956 0.550572 -1.139468 33 1 0 -2.767530 0.754717 -1.302758 34 1 0 2.676022 3.963805 2.048834 35 1 0 3.543836 3.751376 0.529161 36 1 0 3.513672 2.444196 1.707251 37 1 0 -1.804724 2.835754 -0.037263 38 1 0 -1.156513 2.846623 -1.686624 39 1 0 -1.649555 4.367738 -0.911820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.820883 0.000000 3 N 2.717000 1.585807 0.000000 4 C 3.008795 2.634094 1.449001 0.000000 5 C 4.428152 3.949746 2.452206 1.519096 0.000000 6 Al 4.105769 3.168643 3.575053 3.838955 4.972231 7 O 2.586031 1.597886 2.667128 3.340136 4.720591 8 C 1.391032 2.737888 3.312470 3.581063 4.738318 9 C 2.399714 4.045269 4.558124 4.523383 5.592769 10 C 2.767460 4.585156 5.185943 4.920741 6.089641 11 C 2.395975 4.101680 4.821779 4.515958 5.844263 12 C 1.387506 2.821650 3.675524 3.584883 5.047568 13 C 5.157039 5.075097 3.689650 2.516021 1.390743 14 C 6.504917 6.305497 4.822360 3.797391 2.409486 15 C 7.144774 6.603024 5.028437 4.299162 2.780467 16 C 6.632033 5.778211 4.199767 3.800760 2.404356 17 C 5.318585 4.404526 2.830696 2.526282 1.391146 18 C 5.098831 4.619238 5.346253 5.495758 6.714383 19 O 5.302508 3.925585 3.883362 4.298622 5.019863 20 C 3.428471 3.036665 2.350624 1.486620 2.487720 21 N 3.932598 3.510003 3.205145 2.617834 3.571317 22 C 5.679031 4.142941 3.623746 4.068502 4.402796 23 H 2.570996 2.902697 2.137389 1.101598 2.144960 24 H 2.151500 2.830531 3.211207 3.739848 4.688168 25 H 3.382422 4.880564 5.274384 5.259401 6.148237 26 H 3.851300 5.668701 6.223200 5.861338 6.938830 27 H 3.377927 4.963876 5.675427 5.245915 6.548865 28 H 2.142896 2.969036 3.856732 3.764536 5.249428 29 H 4.894538 5.190770 4.026962 2.710514 2.149561 30 H 7.203852 7.199081 5.774596 4.660423 3.390236 31 H 8.216636 7.662736 6.082555 5.383093 3.864507 32 H 7.411087 6.365592 4.834276 4.667940 3.385520 33 H 5.171228 3.933279 2.477428 2.708278 2.136429 34 H 6.031695 5.539248 6.073982 6.072613 7.154899 35 H 5.515801 4.909864 5.824638 6.202366 7.450169 36 H 4.768684 4.693664 5.535084 5.561227 6.879613 37 H 5.641170 4.298963 3.446034 3.523147 3.615183 38 H 5.319281 3.624530 3.099467 3.878841 4.224199 39 H 6.759546 5.180579 4.658002 5.098738 5.263396 6 7 8 9 10 6 Al 0.000000 7 O 1.801908 0.000000 8 C 5.443007 3.876051 0.000000 9 C 6.444951 4.978321 1.388549 0.000000 10 C 6.376360 5.119481 2.407546 1.390908 0.000000 11 C 5.280494 4.227796 2.782666 2.408924 1.389357 12 C 3.991910 2.842288 2.418577 2.787555 2.410622 13 C 6.053697 5.840476 5.275669 5.838469 6.237285 14 C 7.185288 7.089890 6.541383 7.079888 7.531400 15 C 7.395999 7.389258 7.235955 7.959372 8.528283 16 C 6.548540 6.541392 6.843521 7.770454 8.414082 17 C 5.284841 5.162822 5.647625 6.660884 7.280941 18 C 1.936588 3.041610 6.487592 7.260138 6.876596 19 O 1.710071 2.972246 6.508607 7.658940 7.786720 20 C 2.823023 2.965644 4.400332 5.247631 5.292519 21 N 2.112442 2.865293 5.103618 5.906542 5.751216 22 C 2.861991 3.701692 6.703378 7.925014 8.237541 23 H 4.428065 3.703654 2.922314 3.628590 3.971612 24 H 5.866212 4.249047 1.084992 2.152261 3.393877 25 H 7.462641 5.954989 2.143732 1.083700 2.150875 26 H 7.359065 6.166354 3.388892 2.147786 1.083851 27 H 5.601842 4.813099 3.866467 3.392002 2.148989 28 H 3.186853 2.388423 3.395051 3.869673 3.396666 29 H 6.200618 5.909167 4.953375 5.284973 5.529528 30 H 8.066173 7.976535 7.150100 7.512870 7.890192 31 H 8.398749 8.448648 8.261232 8.949329 9.531495 32 H 7.036733 7.095740 7.641131 8.647397 9.348558 33 H 4.780402 4.637274 5.612925 6.775993 7.440371 34 H 2.566436 3.997387 7.421189 8.158010 7.705603 35 H 2.521028 3.322421 6.872973 7.697348 7.383829 36 H 2.560172 3.206262 6.127722 6.721974 6.171656 37 H 3.173088 4.022881 6.603928 7.747046 8.029384 38 H 3.243688 3.530160 6.207959 7.508157 7.989204 39 H 3.716336 4.693790 7.774148 9.011036 9.330329 11 12 13 14 15 11 C 0.000000 12 C 1.390534 0.000000 13 C 6.130316 5.613984 0.000000 14 C 7.491851 7.002456 1.389069 0.000000 15 C 8.442092 7.779945 2.404795 1.389237 0.000000 16 C 8.233799 7.379669 2.774797 2.406027 1.390339 17 C 7.020357 6.080570 2.408824 2.784045 2.410775 18 C 5.589052 4.529633 7.650104 8.825468 9.156648 19 O 6.807357 5.479538 6.225148 7.124441 7.015450 20 C 4.513455 3.501651 3.313968 4.526682 5.021290 21 N 4.741261 3.697581 4.346990 5.485697 5.929911 22 C 7.422185 6.102956 5.656753 6.363447 6.030775 23 H 3.716854 3.047181 2.614618 3.990302 4.771956 24 H 3.867615 3.399116 5.302687 6.453975 7.002339 25 H 3.392014 3.871221 6.275043 7.406789 8.292264 26 H 2.147197 3.391945 6.924992 8.161520 9.245128 27 H 1.083802 2.143784 6.749138 8.092763 9.099508 28 H 2.157184 1.082449 5.909970 7.285122 7.991722 29 H 5.471450 5.169662 1.085835 2.147475 3.388530 30 H 7.931479 7.606750 2.145439 1.083859 2.149929 31 H 9.483528 8.853553 3.387269 2.146839 1.084062 32 H 9.151810 8.220874 3.858718 3.388771 2.148602 33 H 7.104784 6.016326 3.382478 3.866551 3.400080 34 H 6.381500 5.398605 8.021840 9.116705 9.421231 35 H 6.144376 5.060382 8.478233 9.656797 9.913725 36 H 4.831696 3.950456 7.693835 8.941280 9.426990 37 H 7.252036 6.020890 4.765007 5.401719 5.100343 38 H 7.313797 5.974096 5.575922 6.296524 5.911210 39 H 8.497419 7.174315 6.471530 7.023160 6.525826 16 17 18 19 20 16 C 0.000000 17 C 1.389065 0.000000 18 C 8.400316 7.157850 0.000000 19 O 5.982296 4.878956 3.188057 0.000000 20 C 4.525276 3.317017 4.336643 3.453066 0.000000 21 N 5.397262 4.239157 3.378924 2.935302 1.154663 22 C 4.884341 3.921657 4.545365 1.395292 3.551931 23 H 4.527471 3.382459 5.857856 5.180755 2.069603 24 H 6.535432 5.402630 7.101834 6.699878 4.803101 25 H 8.183586 7.176943 8.331239 8.602295 6.141633 26 H 9.248495 8.180327 7.732335 8.806330 6.211205 27 H 8.951380 7.760757 5.584646 7.215302 4.993909 28 H 7.517880 6.197349 3.487165 4.802236 3.259055 29 H 3.860593 3.392527 7.620754 6.645295 3.389515 30 H 3.390360 3.867858 9.616850 8.092011 5.327400 31 H 2.149862 3.392981 10.153297 7.919942 6.066014 32 H 1.083941 2.143485 8.914964 6.231510 5.327312 33 H 2.160551 1.082868 6.707827 4.188828 3.382409 34 H 8.707502 7.556174 1.093412 3.447974 4.765256 35 H 9.058689 7.792014 1.095245 3.514285 5.180062 36 H 8.783522 7.512471 1.094459 4.078386 4.440935 37 H 4.060086 3.167551 4.907203 2.075954 2.981635 38 H 4.662697 3.632623 5.038560 2.073635 3.749693 39 H 5.342291 4.594683 5.175333 2.042932 4.569194 21 22 23 24 25 21 N 0.000000 22 C 3.409576 0.000000 23 H 3.114025 5.105796 0.000000 24 H 5.615267 6.711142 3.258066 0.000000 25 H 6.882810 8.772971 4.349411 2.476071 0.000000 26 H 6.646085 9.273416 4.854413 4.288841 2.476840 27 H 5.026339 7.950617 4.477712 4.951408 4.288725 28 H 3.117562 5.612177 3.474092 4.285986 4.953248 29 H 4.374287 6.278720 2.381831 5.150805 5.717368 30 H 6.247058 7.382521 4.671258 7.112722 7.760198 31 H 6.931884 6.866239 5.835401 7.988786 9.224064 32 H 6.110065 4.987446 5.477463 7.247959 9.047878 33 H 4.172870 3.141504 3.704114 5.308894 7.344433 34 H 3.677039 4.781783 6.485673 8.047692 9.235367 35 H 4.313035 4.892686 6.589535 7.420357 8.745977 36 H 3.545353 5.367999 5.716823 6.871710 7.801777 37 H 2.978094 1.100912 4.583626 6.645657 8.573140 38 H 3.871838 1.098484 4.911047 6.065249 8.284039 39 H 4.351395 1.095102 6.156605 7.738999 9.847868 26 27 28 29 30 26 H 0.000000 27 H 2.475699 0.000000 28 H 4.292784 2.482262 0.000000 29 H 6.115309 6.017972 5.539521 0.000000 30 H 8.400419 8.465688 7.933263 2.469557 0.000000 31 H 10.210222 10.126665 9.066493 4.283430 2.476616 32 H 10.215267 9.889471 8.314242 4.944493 4.286869 33 H 8.413090 7.876487 6.055219 4.275733 4.950255 34 H 8.517644 6.269626 4.335715 8.009260 9.873546 35 H 8.252941 6.183682 4.076821 8.494492 10.494441 36 H 6.947080 4.689687 2.877302 7.511820 9.659373 37 H 9.025668 7.762553 5.591451 5.420341 6.392790 38 H 9.051766 7.967863 5.638644 6.242113 7.358827 39 H 10.365869 8.997526 6.640354 7.165920 8.034844 31 32 33 34 35 31 H 0.000000 32 H 2.477199 0.000000 33 H 4.298534 2.489191 0.000000 34 H 10.369273 9.193782 7.152879 0.000000 35 H 10.913087 9.499325 7.222827 1.762849 0.000000 36 H 10.449916 9.400433 7.167146 1.768487 1.759978 37 H 5.933889 4.272979 2.619006 5.069654 5.455850 38 H 6.765991 4.719136 2.668108 5.467181 5.274615 39 H 7.247914 5.247390 3.802187 5.257305 5.424726 36 37 38 39 36 H 0.000000 37 H 5.610881 0.000000 38 H 5.787137 1.772198 0.000000 39 H 6.100693 1.770848 1.776852 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2883154 0.2199712 0.1467307 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.4260612557 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.3948918062 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46400630 A.U. after 10 cycles Convg = 0.7797D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14298562D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000296294 0.000064461 -0.000224570 2 16 0.000261089 -0.000658414 -0.000788449 3 7 0.000030104 -0.001328411 -0.000811778 4 6 0.000195079 -0.000197541 -0.000248040 5 6 0.000131286 0.000288117 0.000624307 6 13 0.000432720 -0.000005689 -0.000366890 7 8 -0.000134569 -0.000423668 0.000214052 8 6 -0.000117403 0.000084089 -0.000041019 9 6 -0.000318083 0.000048609 0.000010510 10 6 -0.000160398 0.000053089 -0.000083372 11 6 0.000270695 0.000074713 -0.000276621 12 6 0.000526916 0.000128677 -0.000366401 13 6 -0.000026257 0.000643460 0.000964730 14 6 -0.000014612 0.000217358 0.000248875 15 6 0.000108855 -0.000447989 -0.000557043 16 6 0.000240555 0.000085764 0.000076335 17 6 0.000196798 0.000494823 0.000765007 18 6 -0.000571640 -0.000028935 0.001298129 19 8 -0.000370172 -0.000248231 0.000741190 20 6 0.000137567 0.000374779 -0.000680571 21 7 -0.000952551 0.000759505 -0.000791786 22 6 -0.000001071 -0.000045035 -0.000139621 23 1 0.000011814 -0.000006271 0.000014212 24 1 -0.000030489 0.000013988 0.000010815 25 1 -0.000054895 0.000004444 0.000014944 26 1 -0.000033157 0.000001339 0.000000068 27 1 0.000033491 0.000001676 -0.000029583 28 1 0.000038445 0.000026890 -0.000045051 29 1 -0.000013693 0.000082534 0.000121062 30 1 -0.000009760 0.000019684 0.000012529 31 1 0.000045770 -0.000098650 -0.000134905 32 1 0.000038945 -0.000003862 -0.000011932 33 1 0.000026851 0.000049564 0.000084978 34 1 -0.000155484 -0.000048585 0.000083912 35 1 0.000005578 0.000016312 0.000235076 36 1 -0.000100097 -0.000000112 0.000166324 37 1 -0.000041485 0.000058009 -0.000031904 38 1 0.000030284 -0.000038150 0.000022431 39 1 0.000046682 -0.000012345 -0.000079953 ------------------------------------------------------------------- Cartesian Forces: Max 0.001328411 RMS 0.000349411 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.893942 -1.382079 -0.633310 2 16 0 1.089985 0.008532 -1.490606 3 7 0 -0.456351 -0.127646 -1.166424 4 6 0 -0.895012 -0.563258 0.143835 5 6 0 -2.404976 -0.721497 0.198132 6 13 0 1.328563 2.557268 0.377881 7 8 0 1.808990 1.201734 -0.708208 8 6 0 1.698562 -2.643279 -1.186616 9 6 0 2.232345 -3.756311 -0.550808 10 6 0 2.939489 -3.606855 0.637572 11 6 0 3.122401 -2.343190 1.185316 12 6 0 2.605730 -1.221202 0.546767 13 6 0 -2.967686 -1.651242 1.065929 14 6 0 -4.348114 -1.778126 1.154009 15 6 0 -5.168500 -0.976448 0.370320 16 6 0 -4.605190 -0.064788 -0.515444 17 6 0 -3.224993 0.062332 -0.607240 18 6 0 2.909544 3.241159 1.262924 19 8 0 0.116549 3.597909 -0.232412 20 6 0 -0.413961 0.460060 1.109902 21 7 0 0.150695 1.325681 1.624750 22 6 0 -1.168860 3.399281 -0.737463 23 1 0 -0.427016 -1.507127 0.465694 24 1 0 1.135124 -2.753403 -2.107275 25 1 0 2.094834 -4.740262 -0.983624 26 1 0 3.353940 -4.477204 1.133000 27 1 0 3.675727 -2.225255 2.109732 28 1 0 2.767092 -0.228680 0.947503 29 1 0 -2.326627 -2.279215 1.677267 30 1 0 -4.780879 -2.503341 1.833357 31 1 0 -6.246001 -1.070280 0.442901 32 1 0 -5.243123 0.550776 -1.139166 33 1 0 -2.767831 0.754899 -1.302907 34 1 0 2.674999 3.963547 2.049469 35 1 0 3.543988 3.751516 0.530523 36 1 0 3.512961 2.444113 1.708381 37 1 0 -1.804665 2.836073 -0.037111 38 1 0 -1.156469 2.846163 -1.686431 39 1 0 -1.649409 4.367625 -0.912336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.820742 0.000000 3 N 2.716927 1.585810 0.000000 4 C 3.008768 2.634114 1.448779 0.000000 5 C 4.428133 3.949625 2.451900 1.519204 0.000000 6 Al 4.106168 3.169262 3.574851 3.838847 4.972115 7 O 2.586294 1.597762 2.666267 3.339580 4.719934 8 C 1.391024 2.737677 3.312472 3.580952 4.738122 9 C 2.399646 4.045027 4.557991 4.523105 5.592473 10 C 2.767298 4.584848 5.185656 4.920432 6.089475 11 C 2.395881 4.101447 4.821492 4.515800 5.844341 12 C 1.387482 2.821457 3.675219 3.584751 5.047617 13 C 5.157062 5.074979 3.689383 2.515938 1.390733 14 C 6.504969 6.305478 4.822272 3.797403 2.409553 15 C 7.144921 6.603171 5.028558 4.299387 2.780596 16 C 6.632334 5.778524 4.200070 3.801123 2.404453 17 C 5.318881 4.404800 2.830928 2.526715 1.391201 18 C 5.099164 4.619805 5.346010 5.495506 6.714204 19 O 5.302841 3.926100 3.883343 4.298851 5.020032 20 C 3.429093 3.037824 2.351352 1.487237 2.488281 21 N 3.933155 3.510355 3.204890 2.618149 3.571783 22 C 5.679173 4.143282 3.623657 4.068586 4.402741 23 H 2.571049 2.902692 2.137203 1.101591 2.145025 24 H 2.151490 2.830301 3.211323 3.739744 4.687841 25 H 3.382376 4.880348 5.274295 5.259059 6.147789 26 H 3.851136 5.668388 6.222887 5.860974 6.938619 27 H 3.377866 4.963698 5.675142 5.245821 6.549080 28 H 2.142822 2.968725 3.856097 3.764151 5.249259 29 H 4.894571 5.190611 4.026632 2.710248 2.149527 30 H 7.203812 7.198978 5.774440 4.660297 3.390257 31 H 8.216697 7.662830 6.082642 5.383270 3.864587 32 H 7.411445 6.365988 4.834686 4.668322 3.385576 33 H 5.171765 3.933832 2.477993 2.708883 2.136475 34 H 6.031837 5.539543 6.073317 6.071933 7.154245 35 H 5.516426 4.910908 5.824967 6.202542 7.450403 36 H 4.769118 4.694293 5.534789 5.560783 6.879239 37 H 5.641627 4.299609 3.446292 3.523586 3.615524 38 H 5.319032 3.624508 3.099050 3.878451 4.223571 39 H 6.759607 5.180769 4.657833 5.098844 5.263381 6 7 8 9 10 6 Al 0.000000 7 O 1.802185 0.000000 8 C 5.443367 3.876235 0.000000 9 C 6.445197 4.978575 1.388530 0.000000 10 C 6.376436 5.119735 2.407496 1.390912 0.000000 11 C 5.280558 4.228116 2.782702 2.408990 1.389363 12 C 3.992057 2.842601 2.418651 2.787627 2.410598 13 C 6.053323 5.839834 5.275601 5.838277 6.237197 14 C 7.184892 7.089241 6.541354 7.079693 7.531275 15 C 7.395880 7.388712 7.235947 7.959185 8.528186 16 C 6.548483 6.540866 6.843711 7.770487 8.414146 17 C 5.284888 5.162306 5.647778 6.660913 7.281025 18 C 1.936622 3.042340 6.487937 7.260358 6.876573 19 O 1.710079 2.971934 6.508894 7.659146 7.786815 20 C 2.823212 2.965993 4.400848 5.247731 5.292308 21 N 2.111602 2.864960 5.104147 5.907026 5.751678 22 C 2.861835 3.701035 6.703460 7.924994 8.237426 23 H 4.428214 3.703470 2.922165 3.628265 3.971366 24 H 5.866571 4.249070 1.084990 2.152280 3.393862 25 H 7.462895 5.955239 2.143729 1.083696 2.150889 26 H 7.359086 6.166624 3.388831 2.147760 1.083848 27 H 5.601876 4.813496 3.866502 3.392043 2.148982 28 H 3.186745 2.388603 3.395071 3.869763 3.396740 29 H 6.200031 5.908538 4.953435 5.284918 5.529518 30 H 8.065572 7.975807 7.150033 7.512622 7.889976 31 H 8.398652 8.448075 8.261098 8.948998 9.531281 32 H 7.036655 7.095193 7.641416 8.647531 9.348681 33 H 4.780589 4.636875 5.613359 6.776313 7.440689 34 H 2.566069 3.997795 7.421308 8.158037 7.705478 35 H 2.521435 3.323562 6.873686 7.697866 7.383936 36 H 2.560201 3.207324 6.128182 6.722289 6.171687 37 H 3.172865 4.022429 6.604337 7.747313 8.029540 38 H 3.243491 3.529166 6.207656 7.507753 7.988698 39 H 3.716231 4.693086 7.774118 9.010940 9.330194 11 12 13 14 15 11 C 0.000000 12 C 1.390521 0.000000 13 C 6.130432 5.614039 0.000000 14 C 7.491920 7.002489 1.389042 0.000000 15 C 8.442230 7.780084 2.404746 1.389205 0.000000 16 C 8.234036 7.379902 2.774706 2.405969 1.390330 17 C 7.020627 6.080833 2.408743 2.784006 2.410791 18 C 5.588943 4.529663 7.649589 8.824889 9.156404 19 O 6.807478 5.479687 6.225092 7.124403 7.015680 20 C 4.513287 3.501757 3.313765 4.526475 5.021571 21 N 4.741809 3.698088 4.347257 5.485845 5.930197 22 C 7.422127 6.102921 5.656481 6.363242 6.030862 23 H 3.716883 3.047273 2.614585 3.990267 4.772043 24 H 3.867648 3.399157 5.302550 6.453916 7.002266 25 H 3.392071 3.871290 6.274697 7.406437 8.291893 26 H 2.147176 3.391907 6.924847 8.161317 9.244943 27 H 1.083801 2.143799 6.749366 8.092920 9.099749 28 H 2.157302 1.082463 5.909770 7.284887 7.991616 29 H 5.471564 5.169678 1.085837 2.147394 3.388445 30 H 7.931421 7.606654 2.145388 1.083853 2.149915 31 H 9.483587 8.853627 3.387186 2.146787 1.084011 32 H 9.152063 8.221118 3.858620 3.388728 2.148611 33 H 7.105226 6.016762 3.382431 3.866515 3.400068 34 H 6.381368 5.398567 8.020791 9.115523 9.420380 35 H 6.144260 5.060486 8.478110 9.656653 9.913968 36 H 4.831605 3.950563 7.693079 8.940421 9.426474 37 H 7.252246 6.021128 4.765009 5.401733 5.100657 38 H 7.313347 5.973674 5.575181 6.295931 5.910920 39 H 8.497373 7.174272 6.471332 7.023036 6.525972 16 17 18 19 20 16 C 0.000000 17 C 1.389075 0.000000 18 C 8.400184 7.157862 0.000000 19 O 5.982497 4.879211 3.188121 0.000000 20 C 4.525882 3.317931 4.336313 3.453888 0.000000 21 N 5.397432 4.239469 3.378049 2.934832 1.154645 22 C 4.884406 3.921717 4.545319 1.395280 3.552696 23 H 4.527705 3.382760 5.857851 5.181139 2.070024 24 H 6.535578 5.402692 7.102224 6.700132 4.803774 25 H 8.183493 7.176847 8.331494 8.602501 6.141682 26 H 9.248488 8.180353 7.732237 8.806390 6.210812 27 H 8.951689 7.761116 5.584424 7.215443 4.993609 28 H 7.517820 6.197338 3.487057 4.802120 3.258809 29 H 3.860507 3.392474 7.619953 6.645041 3.388779 30 H 3.390320 3.867813 9.615990 8.091814 5.326829 31 H 2.149813 3.392948 10.153075 7.920231 6.066260 32 H 1.083932 2.143449 8.914829 6.231638 5.327977 33 H 2.160526 1.082865 6.708021 4.189070 3.383678 34 H 8.706745 7.555625 1.093393 3.447656 4.764334 35 H 9.059102 7.792540 1.095170 3.514684 5.180224 36 H 8.783186 7.512324 1.094453 4.078423 4.440199 37 H 4.060386 3.167966 4.906929 2.075958 2.982471 38 H 4.662459 3.632238 5.038569 2.073612 3.750238 39 H 5.342326 4.594680 5.175397 2.042882 4.569993 21 22 23 24 25 21 N 0.000000 22 C 3.408972 0.000000 23 H 3.114797 5.105953 0.000000 24 H 5.615696 6.711203 3.257860 0.000000 25 H 6.883237 8.772938 4.348955 2.476135 0.000000 26 H 6.646508 9.273261 4.854099 4.288825 2.476821 27 H 5.026947 7.950594 4.477842 4.951440 4.288744 28 H 3.117729 5.611856 3.474031 4.285932 4.953337 29 H 4.374375 6.278269 2.381712 5.150857 5.717203 30 H 6.247027 7.382191 4.671088 7.112679 7.759808 31 H 6.932179 6.866410 5.835404 7.988573 9.223517 32 H 6.110073 4.987481 5.477721 7.248232 9.047922 33 H 4.173099 3.141527 3.704608 5.309260 7.344674 34 H 3.675708 4.781280 6.485299 8.047804 9.235395 35 H 4.312360 4.893138 6.589871 7.421225 8.746598 36 H 3.544393 5.367863 5.716642 6.872228 7.802129 37 H 2.977667 1.100883 4.584116 6.646065 8.573379 38 H 3.870977 1.098469 4.910690 6.064953 8.283644 39 H 4.350932 1.095079 6.156778 7.738898 9.847743 26 27 28 29 30 26 H 0.000000 27 H 2.475647 0.000000 28 H 4.292873 2.482480 0.000000 29 H 6.115245 6.018155 5.539244 0.000000 30 H 8.400113 8.465689 7.932886 2.469403 0.000000 31 H 10.209908 10.126844 9.066353 4.283302 2.476614 32 H 10.215323 9.889771 8.314162 4.944401 4.286863 33 H 8.413359 7.876982 6.055340 4.275739 4.950216 34 H 8.517461 6.269478 4.335617 8.007925 9.872054 35 H 8.252935 6.183287 4.076690 8.494049 10.494000 36 H 6.947013 4.689411 2.877339 7.510765 9.658194 37 H 9.025762 7.762775 5.591345 5.420121 6.392640 38 H 9.051226 7.967449 5.637961 6.241253 7.358155 39 H 10.365708 8.997557 6.640068 7.165553 8.034619 31 32 33 34 35 31 H 0.000000 32 H 2.477200 0.000000 33 H 4.298463 2.489086 0.000000 34 H 10.368447 9.192989 7.152498 0.000000 35 H 10.913353 9.499786 7.223589 1.762753 0.000000 36 H 10.449389 9.400121 7.167262 1.768389 1.760004 37 H 5.934261 4.273184 2.619391 5.068768 5.456037 38 H 6.765790 4.719009 2.667764 5.466776 5.275305 39 H 7.248180 5.247339 3.801999 5.257002 5.425201 36 37 38 39 36 H 0.000000 37 H 5.610484 0.000000 38 H 5.787052 1.772150 0.000000 39 H 6.100666 1.770812 1.776811 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882960 0.2199728 0.1467322 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.4105769085 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.3794074662 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46400933 A.U. after 8 cycles Convg = 0.6528D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14281885D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000299022 0.000079053 -0.000227142 2 16 0.000167115 -0.000534491 -0.000716077 3 7 0.000014006 -0.001336266 -0.000845590 4 6 0.000167805 -0.000169993 -0.000162187 5 6 0.000121723 0.000334710 0.000713399 6 13 0.000454407 -0.000053009 -0.000451811 7 8 -0.000036010 -0.000400705 0.000249126 8 6 -0.000116283 0.000085039 -0.000033491 9 6 -0.000310353 0.000049822 0.000016823 10 6 -0.000151484 0.000043078 -0.000076622 11 6 0.000268915 0.000066816 -0.000266791 12 6 0.000516677 0.000126992 -0.000367690 13 6 -0.000000412 0.000634795 0.000990872 14 6 -0.000023208 0.000186190 0.000237802 15 6 0.000125960 -0.000416934 -0.000548625 16 6 0.000266920 0.000064013 0.000048810 17 6 0.000259736 0.000491923 0.000778774 18 6 -0.000605992 -0.000058730 0.001315158 19 8 -0.000366065 -0.000235650 0.000756233 20 6 0.000058890 0.000312574 -0.000985976 21 7 -0.000946956 0.000718007 -0.000691150 22 6 0.000004639 -0.000037909 -0.000152086 23 1 0.000005855 -0.000005179 0.000024970 24 1 -0.000030111 0.000011787 0.000009630 25 1 -0.000051763 0.000002765 0.000014643 26 1 -0.000029887 -0.000000355 0.000001157 27 1 0.000031488 0.000001611 -0.000026870 28 1 0.000058344 0.000013957 -0.000043930 29 1 -0.000010518 0.000073529 0.000114277 30 1 -0.000014360 0.000011445 0.000008790 31 1 0.000010811 -0.000091702 -0.000121525 32 1 0.000033210 -0.000006721 -0.000019317 33 1 0.000032880 0.000047536 0.000079437 34 1 -0.000155510 -0.000032681 0.000100314 35 1 0.000023579 0.000025218 0.000201441 36 1 -0.000091530 -0.000004796 0.000162128 37 1 -0.000049462 0.000049265 -0.000017415 38 1 0.000031825 -0.000045604 0.000012526 39 1 0.000036098 0.000000596 -0.000082015 ------------------------------------------------------------------- Cartesian Forces: Max 0.001336266 RMS 0.000352693 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000003171 Magnitude of corrector gradient = 0.0038232174 Magnitude of analytic gradient = 0.0038149534 Magnitude of difference = 0.0001284417 Angle between gradients (degrees)= 1.9230 Pt 21 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.894031 -1.382197 -0.633445 2 16 0 1.090047 0.008335 -1.490719 3 7 0 -0.456215 -0.127571 -1.166173 4 6 0 -0.894876 -0.563289 0.143942 5 6 0 -2.404899 -0.721515 0.197876 6 13 0 1.328397 2.557300 0.378046 7 8 0 1.808599 1.201826 -0.708477 8 6 0 1.698547 -2.643425 -1.186667 9 6 0 2.232232 -3.756428 -0.550740 10 6 0 2.939482 -3.606856 0.637566 11 6 0 3.122549 -2.343151 1.185168 12 6 0 2.605843 -1.221207 0.546584 13 6 0 -2.967593 -1.651134 1.065794 14 6 0 -4.348001 -1.777987 1.154089 15 6 0 -5.168482 -0.976427 0.370397 16 6 0 -4.605248 -0.064769 -0.515419 17 6 0 -3.225037 0.062296 -0.607444 18 6 0 2.909286 3.241089 1.263382 19 8 0 0.116638 3.598072 -0.232591 20 6 0 -0.413860 0.459943 1.110464 21 7 0 0.150741 1.326021 1.624633 22 6 0 -1.168799 3.399260 -0.737508 23 1 0 -0.426994 -1.507248 0.465687 24 1 0 1.135102 -2.753590 -2.107317 25 1 0 2.094647 -4.740430 -0.983416 26 1 0 3.353926 -4.477171 1.133064 27 1 0 3.675932 -2.225178 2.109546 28 1 0 2.767108 -0.228650 0.947276 29 1 0 -2.326478 -2.279075 1.677100 30 1 0 -4.780649 -2.503104 1.833615 31 1 0 -6.245973 -1.070171 0.443212 32 1 0 -5.243266 0.550848 -1.139009 33 1 0 -2.768018 0.754855 -1.303215 34 1 0 2.674569 3.963470 2.049858 35 1 0 3.543917 3.751463 0.531136 36 1 0 3.512614 2.444027 1.708919 37 1 0 -1.804517 2.836219 -0.036943 38 1 0 -1.156481 2.845874 -1.686318 39 1 0 -1.649405 4.367537 -0.912586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.820683 0.000000 3 N 2.716899 1.585788 0.000000 4 C 3.008811 2.634159 1.448681 0.000000 5 C 4.428137 3.949517 2.451688 1.519248 0.000000 6 Al 4.106421 3.169592 3.574630 3.838726 4.971981 7 O 2.586524 1.597698 2.665738 3.339315 4.719564 8 C 1.391030 2.737618 3.312543 3.580968 4.738034 9 C 2.399623 4.044946 4.557972 4.523000 5.592326 10 C 2.767227 4.584716 5.185524 4.920292 6.089412 11 C 2.395839 4.101331 4.821322 4.515724 5.844410 12 C 1.387466 2.821349 3.675020 3.584691 5.047655 13 C 5.157046 5.074844 3.689166 2.515824 1.390718 14 C 6.504990 6.305420 4.822188 3.797362 2.409589 15 C 7.145029 6.603234 5.028625 4.299497 2.780671 16 C 6.632508 5.778662 4.200226 3.801333 2.404504 17 C 5.319031 4.404888 2.831008 2.526972 1.391232 18 C 5.099360 4.620109 5.345765 5.495279 6.714024 19 O 5.303102 3.926400 3.883316 4.299053 5.020188 20 C 3.429440 3.038394 2.351605 1.487463 2.488554 21 N 3.933499 3.510556 3.204672 2.618254 3.572022 22 C 5.679268 4.143439 3.623543 4.068633 4.402689 23 H 2.571164 2.902745 2.137132 1.101587 2.145043 24 H 2.151508 2.830274 3.211544 3.739839 4.687734 25 H 3.382374 4.880302 5.274350 5.258963 6.147605 26 H 3.851067 5.668258 6.222756 5.860816 6.938559 27 H 3.377838 4.963597 5.674939 5.245738 6.549198 28 H 2.142805 2.968588 3.855735 3.763968 5.249207 29 H 4.894456 5.190372 4.026296 2.709978 2.149475 30 H 7.203761 7.198861 5.774307 4.660162 3.390264 31 H 8.216825 7.662927 6.082756 5.383375 3.864660 32 H 7.411698 6.366229 4.834961 4.668592 3.385631 33 H 5.172067 3.934097 2.478284 2.709322 2.136539 34 H 6.032040 5.539809 6.072996 6.071655 7.154015 35 H 5.516597 4.911251 5.824845 6.202410 7.450303 36 H 4.769326 4.694582 5.534516 5.560492 6.879017 37 H 5.641817 4.299871 3.446321 3.523750 3.615670 38 H 5.318904 3.624468 3.098757 3.878231 4.223151 39 H 6.759682 5.180876 4.657682 5.098883 5.263303 6 7 8 9 10 6 Al 0.000000 7 O 1.802342 0.000000 8 C 5.443609 3.876434 0.000000 9 C 6.445364 4.978818 1.388524 0.000000 10 C 6.376501 5.119977 2.407477 1.390915 0.000000 11 C 5.280610 4.228383 2.782723 2.409023 1.389364 12 C 3.992166 2.842863 2.418687 2.787660 2.410584 13 C 6.053052 5.839471 5.275517 5.838118 6.237128 14 C 7.184598 7.088876 6.541320 7.079558 7.531200 15 C 7.395723 7.388397 7.235981 7.959113 8.528167 16 C 6.548409 6.540562 6.843819 7.770503 8.414197 17 C 5.284884 5.161998 5.647841 6.660905 7.281073 18 C 1.936646 3.042752 6.488154 7.260488 6.876549 19 O 1.710101 2.971732 6.509146 7.659348 7.786952 20 C 2.823260 2.966186 4.401133 5.247779 5.292202 21 N 2.111137 2.864842 5.104470 5.907295 5.751926 22 C 2.861704 3.700602 6.703541 7.925009 8.237382 23 H 4.428276 3.703460 2.922173 3.628142 3.971279 24 H 5.866851 4.249196 1.084989 2.152280 3.393852 25 H 7.463081 5.955487 2.143743 1.083697 2.150887 26 H 7.359117 6.166873 3.388814 2.147758 1.083850 27 H 5.601884 4.813788 3.866524 3.392067 2.148981 28 H 3.186758 2.388832 3.395096 3.869801 3.396750 29 H 6.199691 5.908173 4.953255 5.284665 5.529374 30 H 8.065160 7.975395 7.149949 7.512422 7.889819 31 H 8.398444 8.447750 8.261176 8.948960 9.531271 32 H 7.036623 7.094922 7.641624 8.647645 9.348802 33 H 4.780802 4.636692 5.613563 6.776459 7.440882 34 H 2.566018 3.998124 7.421508 8.158161 7.705491 35 H 2.521506 3.323946 6.873925 7.698013 7.383870 36 H 2.560245 3.207886 6.128411 6.722430 6.171666 37 H 3.172564 4.022039 6.604530 7.747407 8.029552 38 H 3.243377 3.528564 6.207515 7.507549 7.988434 39 H 3.716180 4.692672 7.774155 9.010929 9.330156 11 12 13 14 15 11 C 0.000000 12 C 1.390515 0.000000 13 C 6.130495 5.614054 0.000000 14 C 7.491962 7.002500 1.389034 0.000000 15 C 8.442333 7.780173 2.404729 1.389194 0.000000 16 C 8.234188 7.380042 2.774653 2.405940 1.390332 17 C 7.020789 6.080980 2.408702 2.784006 2.410830 18 C 5.588858 4.529676 7.649222 8.824472 9.156157 19 O 6.807618 5.479845 6.225146 7.124457 7.015848 20 C 4.513214 3.501832 3.313638 4.526335 5.021682 21 N 4.742108 3.698389 4.347385 5.485887 5.930305 22 C 7.422104 6.102911 5.656327 6.363124 6.030883 23 H 3.716939 3.047369 2.614474 3.990175 4.772061 24 H 3.867669 3.399186 5.302466 6.453913 7.002325 25 H 3.392091 3.871324 6.274495 7.406262 8.291778 26 H 2.147159 3.391886 6.924783 8.161233 9.244908 27 H 1.083801 2.143805 6.749472 8.092984 9.099873 28 H 2.157324 1.082465 5.909679 7.284778 7.991593 29 H 5.471562 5.169617 1.085833 2.147367 3.388415 30 H 7.931369 7.606574 2.145362 1.083852 2.149922 31 H 9.483679 8.853707 3.387167 2.146776 1.084009 32 H 9.152261 8.221308 3.858571 3.388698 2.148597 33 H 7.105524 6.017055 3.382428 3.866521 3.400080 34 H 6.381367 5.398651 8.020359 9.115000 9.420012 35 H 6.144073 5.060403 8.477835 9.656359 9.913863 36 H 4.831515 3.950594 7.692661 8.939939 9.426164 37 H 7.252268 6.021169 4.764988 5.401737 5.100829 38 H 7.313105 5.973448 5.574704 6.295539 5.910687 39 H 8.497379 7.174285 6.471167 7.022894 6.525941 16 17 18 19 20 16 C 0.000000 17 C 1.389099 0.000000 18 C 8.400063 7.157838 0.000000 19 O 5.982691 4.879448 3.188143 0.000000 20 C 4.526207 3.318441 4.336065 3.454428 0.000000 21 N 5.397550 4.239699 3.377508 2.934733 1.154657 22 C 4.884464 3.921780 4.545257 1.395283 3.553099 23 H 4.527816 3.382917 5.857797 5.181449 2.070206 24 H 6.535710 5.402744 7.102501 6.700408 4.804185 25 H 8.183484 7.176808 8.331650 8.602724 6.141728 26 H 9.248526 8.180397 7.732156 8.806509 6.210622 27 H 8.951857 7.761311 5.584248 7.215568 4.993440 28 H 7.517843 6.197387 3.487009 4.802174 3.258734 29 H 3.860451 3.392428 7.619488 6.645042 3.388422 30 H 3.390311 3.867813 9.615406 8.091784 5.326485 31 H 2.149834 3.392995 10.152754 7.920354 6.066302 32 H 1.083936 2.143477 8.914762 6.231832 5.328373 33 H 2.160514 1.082867 6.708246 4.189434 3.384507 34 H 8.706496 7.555512 1.093375 3.447622 4.763985 35 H 9.059127 7.792628 1.095181 3.514691 5.180128 36 H 8.783018 7.512265 1.094448 4.078472 4.439812 37 H 4.060636 3.168280 4.906598 2.075941 2.982810 38 H 4.662278 3.631969 5.038590 2.073634 3.750486 39 H 5.342292 4.594652 5.175460 2.042884 4.570404 21 22 23 24 25 21 N 0.000000 22 C 3.408697 0.000000 23 H 3.115180 5.106052 0.000000 24 H 5.616016 6.711326 3.257892 0.000000 25 H 6.883495 8.772975 4.348797 2.476169 0.000000 26 H 6.646734 9.273201 4.853987 4.288820 2.476808 27 H 5.027238 7.950563 4.477912 4.951461 4.288749 28 H 3.117882 5.611737 3.474050 4.285942 4.953376 29 H 4.374481 6.278060 2.381445 5.150681 5.716902 30 H 6.246958 7.382007 4.670897 7.112651 7.759575 31 H 6.932203 6.866411 5.835414 7.988702 9.223449 32 H 6.110149 4.987577 5.477891 7.248483 9.048027 33 H 4.173450 3.141720 3.704932 5.309436 7.344790 34 H 3.675141 4.781132 6.485217 8.048040 9.235525 35 H 4.311861 4.893179 6.589876 7.421559 8.746799 36 H 3.543900 5.367784 5.716529 6.872513 7.802289 37 H 2.977342 1.100883 4.584311 6.646335 8.573499 38 H 3.870553 1.098467 4.910494 6.064865 8.283472 39 H 4.350727 1.095077 6.156868 7.738947 9.847741 26 27 28 29 30 26 H 0.000000 27 H 2.475617 0.000000 28 H 4.292879 2.482531 0.000000 29 H 6.115112 6.018209 5.539089 0.000000 30 H 8.399942 8.465645 7.932678 2.469341 0.000000 31 H 10.209878 10.126940 9.066303 4.283266 2.476629 32 H 10.215430 9.889971 8.314222 4.944349 4.286856 33 H 8.413546 7.877311 6.055544 4.275742 4.950221 34 H 8.517421 6.269423 4.335680 8.007421 9.871354 35 H 8.252808 6.182965 4.076507 8.493654 10.493544 36 H 6.946925 4.689206 2.877339 7.510239 9.657529 37 H 9.025748 7.762762 5.591230 5.420019 6.392552 38 H 9.050949 7.967206 5.637647 6.240719 7.357723 39 H 10.365658 8.997577 6.640000 7.165358 8.034427 31 32 33 34 35 31 H 0.000000 32 H 2.477206 0.000000 33 H 4.298476 2.489063 0.000000 34 H 10.367975 9.192767 7.152626 0.000000 35 H 10.913195 9.499890 7.223921 1.762733 0.000000 36 H 10.449000 9.400013 7.167468 1.768408 1.759984 37 H 5.934388 4.273460 2.619896 5.068297 5.455834 38 H 6.765592 4.718951 2.667617 5.466715 5.275503 39 H 7.248123 5.247306 3.802020 5.257004 5.425354 36 37 38 39 36 H 0.000000 37 H 5.610145 0.000000 38 H 5.787017 1.772141 0.000000 39 H 6.100706 1.770804 1.776822 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882831 0.2199750 0.1467331 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.4013615355 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.3701921321 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46400925 A.U. after 7 cycles Convg = 0.7977D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14267733D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000296920 0.000088617 -0.000226195 2 16 0.000126041 -0.000463180 -0.000680746 3 7 -0.000004975 -0.001353113 -0.000869955 4 6 0.000149439 -0.000169436 -0.000162556 5 6 0.000116070 0.000356596 0.000758825 6 13 0.000467684 -0.000072599 -0.000493773 7 8 0.000023414 -0.000397806 0.000272103 8 6 -0.000114514 0.000088414 -0.000028498 9 6 -0.000299624 0.000052151 0.000018541 10 6 -0.000144483 0.000037829 -0.000072308 11 6 0.000263768 0.000060762 -0.000259519 12 6 0.000515727 0.000122368 -0.000362862 13 6 -0.000000151 0.000621857 0.001000677 14 6 -0.000025550 0.000170649 0.000232034 15 6 0.000129702 -0.000396015 -0.000531000 16 6 0.000280808 0.000054348 0.000038425 17 6 0.000274687 0.000489299 0.000784871 18 6 -0.000598532 -0.000065396 0.001282108 19 8 -0.000366527 -0.000234334 0.000762786 20 6 0.000047453 0.000337185 -0.001090637 21 7 -0.000969982 0.000661973 -0.000664587 22 6 0.000001114 -0.000037483 -0.000144801 23 1 0.000005479 -0.000004335 0.000030155 24 1 -0.000031770 0.000013184 0.000009950 25 1 -0.000053340 0.000003931 0.000014111 26 1 -0.000031248 -0.000000541 0.000000408 27 1 0.000031953 0.000001373 -0.000027917 28 1 0.000065837 0.000013882 -0.000045551 29 1 -0.000010609 0.000072629 0.000121347 30 1 -0.000017465 0.000009225 0.000006378 31 1 0.000009803 -0.000092881 -0.000126673 32 1 0.000038596 -0.000009581 -0.000022861 33 1 0.000039155 0.000047728 0.000085468 34 1 -0.000157771 -0.000028819 0.000111787 35 1 0.000017810 0.000022676 0.000205189 36 1 -0.000092065 -0.000006191 0.000168655 37 1 -0.000053644 0.000048934 -0.000019832 38 1 0.000034712 -0.000045663 0.000010577 39 1 0.000036078 0.000001762 -0.000084126 ------------------------------------------------------------------- Cartesian Forces: Max 0.001353113 RMS 0.000354397 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000863 Magnitude of corrector gradient = 0.0037605050 Magnitude of analytic gradient = 0.0038333919 Magnitude of difference = 0.0001292850 Angle between gradients (degrees)= 1.6114 Pt 21 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.893946 -1.382108 -0.633323 2 16 0 1.089996 0.008503 -1.490612 3 7 0 -0.456324 -0.127556 -1.166325 4 6 0 -0.894993 -0.563254 0.143871 5 6 0 -2.404967 -0.721526 0.198037 6 13 0 1.328512 2.557277 0.377931 7 8 0 1.808908 1.201775 -0.708283 8 6 0 1.698564 -2.643312 -1.186623 9 6 0 2.232337 -3.756337 -0.550797 10 6 0 2.939493 -3.606860 0.637573 11 6 0 3.122421 -2.343189 1.185299 12 6 0 2.605735 -1.221210 0.546747 13 6 0 -2.967670 -1.651251 1.065852 14 6 0 -4.348096 -1.778106 1.154006 15 6 0 -5.168504 -0.976428 0.370347 16 6 0 -4.605213 -0.064789 -0.515450 17 6 0 -3.225011 0.062297 -0.607322 18 6 0 2.909506 3.241146 1.262979 19 8 0 0.116583 3.597958 -0.232486 20 6 0 -0.413944 0.460017 1.110091 21 7 0 0.150751 1.325713 1.624779 22 6 0 -1.168845 3.399286 -0.737479 23 1 0 -0.427013 -1.507146 0.465690 24 1 0 1.135104 -2.753429 -2.107270 25 1 0 2.094790 -4.740291 -0.983589 26 1 0 3.353927 -4.477208 1.133017 27 1 0 3.675771 -2.225249 2.109700 28 1 0 2.767120 -0.228675 0.947448 29 1 0 -2.326618 -2.279142 1.677286 30 1 0 -4.780851 -2.503309 1.833377 31 1 0 -6.246003 -1.070330 0.442866 32 1 0 -5.243145 0.550776 -1.139172 33 1 0 -2.767849 0.754926 -1.302925 34 1 0 2.674810 3.963480 2.049531 35 1 0 3.544052 3.751558 0.530728 36 1 0 3.512836 2.444096 1.708544 37 1 0 -1.804661 2.836143 -0.037089 38 1 0 -1.156461 2.846088 -1.686399 39 1 0 -1.649379 4.367618 -0.912440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.820736 0.000000 3 N 2.716940 1.585806 0.000000 4 C 3.008776 2.634126 1.448749 0.000000 5 C 4.428113 3.949589 2.451835 1.519213 0.000000 6 Al 4.106227 3.169320 3.574730 3.838811 4.972100 7 O 2.586369 1.597739 2.666120 3.339546 4.719878 8 C 1.391025 2.737679 3.312549 3.580976 4.738092 9 C 2.399642 4.045023 4.558050 4.523111 5.592443 10 C 2.767286 4.584830 5.185671 4.920423 6.089467 11 C 2.395874 4.101427 4.821470 4.515789 5.844356 12 C 1.387479 2.821434 3.675174 3.584733 5.047615 13 C 5.157029 5.074934 3.689325 2.515906 1.390729 14 C 6.504955 6.305460 4.822255 3.797389 2.409561 15 C 7.144938 6.603188 5.028578 4.299408 2.780612 16 C 6.632367 5.778557 4.200102 3.801171 2.404464 17 C 5.318901 4.404814 2.830929 2.526775 1.391206 18 C 5.099196 4.619833 5.345884 5.495459 6.714201 19 O 5.302900 3.926143 3.883263 4.298908 5.020110 20 C 3.429179 3.037986 2.351406 1.487304 2.488385 21 N 3.933198 3.510397 3.204808 2.618180 3.571901 22 C 5.679196 4.143306 3.623563 4.068598 4.402758 23 H 2.571054 2.902693 2.137195 1.101592 2.145026 24 H 2.151484 2.830295 3.211422 3.739759 4.687769 25 H 3.382368 4.880341 5.274362 5.259049 6.147725 26 H 3.851123 5.668370 6.222898 5.860953 6.938602 27 H 3.377863 4.963680 5.675109 5.245816 6.549123 28 H 2.142820 2.968692 3.856015 3.764140 5.249286 29 H 4.894563 5.190583 4.026592 2.710200 2.149530 30 H 7.203792 7.198955 5.774422 4.660273 3.390267 31 H 8.216700 7.662839 6.082656 5.383292 3.864603 32 H 7.411477 6.366023 4.834721 4.668371 3.385577 33 H 5.171810 3.933872 2.478020 2.708950 2.136465 34 H 6.031813 5.539502 6.073080 6.071766 7.154121 35 H 5.516556 4.911076 5.824991 6.202610 7.450503 36 H 4.769170 4.694344 5.534663 5.560694 6.879186 37 H 5.641704 4.299688 3.446258 3.523654 3.615613 38 H 5.318984 3.624471 3.098907 3.878384 4.223474 39 H 6.759616 5.180767 4.657728 5.098861 5.263408 6 7 8 9 10 6 Al 0.000000 7 O 1.802228 0.000000 8 C 5.443426 3.876297 0.000000 9 C 6.445242 4.978651 1.388529 0.000000 10 C 6.376461 5.119817 2.407493 1.390912 0.000000 11 C 5.280579 4.228208 2.782706 2.408996 1.389363 12 C 3.992087 2.842691 2.418657 2.787633 2.410596 13 C 6.053274 5.839778 5.275564 5.838237 6.237180 14 C 7.184825 7.089182 6.541347 7.079678 7.531268 15 C 7.395834 7.388660 7.235972 7.959199 8.528201 16 C 6.548469 6.540819 6.843746 7.770512 8.414174 17 C 5.284905 5.162261 5.647787 6.660916 7.281044 18 C 1.936628 3.042404 6.487971 7.260379 6.876571 19 O 1.710087 2.971874 6.508954 7.659202 7.786863 20 C 2.823244 2.966101 4.400936 5.247760 5.292287 21 N 2.111516 2.864965 5.104201 5.907060 5.751690 22 C 2.861802 3.700934 6.703488 7.925013 8.237433 23 H 4.428217 3.703486 2.922172 3.628257 3.971361 24 H 5.866620 4.249096 1.084990 2.152290 3.393867 25 H 7.462936 5.955306 2.143721 1.083695 2.150896 26 H 7.359106 6.166711 3.388825 2.147755 1.083847 27 H 5.601892 4.813595 3.866506 3.392046 2.148979 28 H 3.186764 2.388682 3.395076 3.869771 3.396744 29 H 6.199939 5.908493 4.953452 5.284934 5.529536 30 H 8.065492 7.975751 7.150022 7.512600 7.889961 31 H 8.398632 8.448029 8.261093 8.948980 9.531277 32 H 7.036641 7.095133 7.641451 8.647557 9.348708 33 H 4.780578 4.636807 5.613412 6.776360 7.440731 34 H 2.565964 3.997791 7.421283 8.158006 7.705436 35 H 2.521561 3.323743 6.873826 7.697972 7.383985 36 H 2.560198 3.207458 6.128238 6.722326 6.171692 37 H 3.172819 4.022379 6.604426 7.747389 8.029599 38 H 3.243449 3.529006 6.207612 7.507699 7.988631 39 H 3.716212 4.692972 7.774126 9.010946 9.330198 11 12 13 14 15 11 C 0.000000 12 C 1.390521 0.000000 13 C 6.130437 5.614023 0.000000 14 C 7.491923 7.002475 1.389042 0.000000 15 C 8.442252 7.780092 2.404742 1.389201 0.000000 16 C 8.234074 7.379928 2.774693 2.405961 1.390331 17 C 7.020666 6.080861 2.408731 2.784005 2.410800 18 C 5.588933 4.529668 7.649550 8.824826 9.156363 19 O 6.807525 5.479732 6.225150 7.124450 7.015737 20 C 4.513258 3.501762 3.313749 4.526442 5.021598 21 N 4.741815 3.698096 4.347329 5.485886 5.930256 22 C 7.422133 6.102924 5.656474 6.363234 6.030873 23 H 3.716892 3.047276 2.614555 3.990249 4.772053 24 H 3.867652 3.399155 5.302476 6.453887 7.002271 25 H 3.392078 3.871295 6.274621 7.406390 8.291878 26 H 2.147176 3.391906 6.924820 8.161296 9.244943 27 H 1.083801 2.143803 6.749400 8.092942 9.099786 28 H 2.157309 1.082466 5.909785 7.284895 7.991640 29 H 5.471579 5.169666 1.085839 2.147377 3.388432 30 H 7.931415 7.606632 2.145395 1.083855 2.149906 31 H 9.483604 8.853633 3.387189 2.146793 1.084011 32 H 9.152097 8.221142 3.858606 3.388728 2.148621 33 H 7.105270 6.016794 3.382414 3.866516 3.400084 34 H 6.381327 5.398532 8.020624 9.115316 9.420188 35 H 6.144281 5.060546 8.478162 9.656689 9.914041 36 H 4.831595 3.950579 7.692977 8.940288 9.426369 37 H 7.252299 6.021177 4.765058 5.401765 5.100700 38 H 7.313280 5.973606 5.575071 6.295840 5.910865 39 H 8.497383 7.174275 6.471346 7.023048 6.525996 16 17 18 19 20 16 C 0.000000 17 C 1.389082 0.000000 18 C 8.400179 7.157891 0.000000 19 O 5.982570 4.879308 3.188126 0.000000 20 C 4.525985 3.318100 4.336285 3.454077 0.000000 21 N 5.397524 4.239607 3.377945 2.934910 1.154649 22 C 4.884438 3.921767 4.545304 1.395283 3.552843 23 H 4.527734 3.382795 5.857842 5.181219 2.070061 24 H 6.535589 5.402663 7.102254 6.700173 4.803873 25 H 8.183490 7.176817 8.331516 8.602549 6.141697 26 H 9.248502 8.180362 7.732231 8.806435 6.210762 27 H 8.951742 7.761177 5.584404 7.215496 4.993559 28 H 7.517860 6.197387 3.487046 4.802156 3.258821 29 H 3.860497 3.392474 7.619857 6.645055 3.388661 30 H 3.390312 3.867814 9.615909 8.091854 5.326755 31 H 2.149808 3.392953 10.153066 7.920323 6.066306 32 H 1.083932 2.143441 8.914826 6.231700 5.328096 33 H 2.160545 1.082864 6.708019 4.189107 3.383857 34 H 8.706595 7.555526 1.093395 3.447568 4.764158 35 H 9.059222 7.792690 1.095153 3.514773 5.180312 36 H 8.783130 7.512309 1.094451 4.078422 4.440081 37 H 4.060458 3.168087 4.906890 2.075987 2.982631 38 H 4.662426 3.632189 5.038550 2.073599 3.750336 39 H 5.342358 4.594725 5.175405 2.042875 4.570151 21 22 23 24 25 21 N 0.000000 22 C 3.409003 0.000000 23 H 3.114866 5.105978 0.000000 24 H 5.615741 6.711216 3.257845 0.000000 25 H 6.883260 8.772947 4.348922 2.476141 0.000000 26 H 6.646507 9.273262 4.854081 4.288828 2.476825 27 H 5.026951 7.950605 4.477865 4.951444 4.288750 28 H 3.117737 5.611853 3.474056 4.285926 4.953343 29 H 4.374368 6.278222 2.381688 5.150857 5.717198 30 H 6.247049 7.382175 4.671061 7.112650 7.759756 31 H 6.932273 6.866456 5.835406 7.988539 9.223459 32 H 6.110161 4.987513 5.477750 7.248245 9.047921 33 H 4.173186 3.141526 3.704657 5.309291 7.344702 34 H 3.675473 4.781152 6.485184 8.047767 9.235360 35 H 4.312327 4.893244 6.589959 7.421383 8.746715 36 H 3.544208 5.367826 5.716592 6.872286 7.802170 37 H 2.977724 1.100881 4.584196 6.646141 8.573443 38 H 3.870948 1.098467 4.910624 6.064898 8.283581 39 H 4.350993 1.095076 6.156807 7.738881 9.847734 26 27 28 29 30 26 H 0.000000 27 H 2.475644 0.000000 28 H 4.292879 2.482495 0.000000 29 H 6.115253 6.018185 5.539246 0.000000 30 H 8.400083 8.465702 7.932887 2.469387 0.000000 31 H 10.209887 10.126883 9.066387 4.283293 2.476615 32 H 10.215337 9.889820 8.314197 4.944391 4.286864 33 H 8.413393 7.877035 6.055372 4.275735 4.950219 34 H 8.517418 6.269442 4.335582 8.007695 9.871826 35 H 8.252969 6.183262 4.076707 8.494039 10.494010 36 H 6.947009 4.689377 2.877337 7.510604 9.658035 37 H 9.025812 7.762829 5.591386 5.420115 6.392659 38 H 9.051153 7.967388 5.637890 6.241123 7.358061 39 H 10.365709 8.997580 6.640072 7.165525 8.034629 31 32 33 34 35 31 H 0.000000 32 H 2.477207 0.000000 33 H 4.298476 2.489092 0.000000 34 H 10.368294 9.192844 7.152364 0.000000 35 H 10.913455 9.499915 7.223723 1.762740 0.000000 36 H 10.449310 9.400072 7.167235 1.768357 1.760024 37 H 5.934341 4.273249 2.619453 5.068583 5.456109 38 H 6.765762 4.718993 2.667692 5.466660 5.275447 39 H 7.248247 5.247365 3.801973 5.256920 5.425309 36 37 38 39 36 H 0.000000 37 H 5.610411 0.000000 38 H 5.787017 1.772142 0.000000 39 H 6.100652 1.770810 1.776805 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882924 0.2199729 0.1467320 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.4063317274 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.3751623099 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46400820 A.U. after 7 cycles Convg = 0.5761D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14283884D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000299192 0.000083721 -0.000226095 2 16 0.000157976 -0.000519414 -0.000710225 3 7 0.000009922 -0.001344971 -0.000852494 4 6 0.000164880 -0.000168997 -0.000159747 5 6 0.000121940 0.000338457 0.000729800 6 13 0.000463293 -0.000057830 -0.000469609 7 8 -0.000022017 -0.000401315 0.000257829 8 6 -0.000118782 0.000088385 -0.000031448 9 6 -0.000311602 0.000052101 0.000016454 10 6 -0.000152796 0.000041279 -0.000076252 11 6 0.000269208 0.000066199 -0.000266418 12 6 0.000520965 0.000127181 -0.000367948 13 6 -0.000003908 0.000637402 0.001005884 14 6 -0.000025758 0.000182165 0.000236210 15 6 0.000125593 -0.000422133 -0.000561207 16 6 0.000275308 0.000062937 0.000042534 17 6 0.000265782 0.000497267 0.000789770 18 6 -0.000617091 -0.000061873 0.001329130 19 8 -0.000369686 -0.000239606 0.000765503 20 6 0.000055024 0.000317336 -0.001014284 21 7 -0.000952212 0.000708595 -0.000687507 22 6 0.000007024 -0.000036265 -0.000158442 23 1 0.000005527 -0.000004461 0.000024146 24 1 -0.000029145 0.000010211 0.000008979 25 1 -0.000050210 0.000001221 0.000014706 26 1 -0.000028694 -0.000000259 0.000001303 27 1 0.000030956 0.000001874 -0.000026663 28 1 0.000057114 0.000012697 -0.000042933 29 1 -0.000009296 0.000070510 0.000108622 30 1 -0.000012629 0.000011984 0.000008713 31 1 0.000010854 -0.000087166 -0.000115242 32 1 0.000031603 -0.000006897 -0.000017870 33 1 0.000030687 0.000045040 0.000074502 34 1 -0.000153083 -0.000029674 0.000101442 35 1 0.000025554 0.000025553 0.000193716 36 1 -0.000088779 -0.000005820 0.000159596 37 1 -0.000047486 0.000049061 -0.000014249 38 1 0.000030612 -0.000046505 0.000011491 39 1 0.000034158 0.000002008 -0.000081699 ------------------------------------------------------------------- Cartesian Forces: Max 0.001344971 RMS 0.000355804 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000811 Magnitude of corrector gradient = 0.0038667210 Magnitude of analytic gradient = 0.0038486056 Magnitude of difference = 0.0000830535 Angle between gradients (degrees)= 1.2039 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0002606746 Current lowest Hessian eigenvalue = 0.0000247239 Pt 21 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.893946 -1.382125 -0.633327 2 16 0 1.090015 0.008466 -1.490622 3 7 0 -0.456296 -0.127499 -1.166257 4 6 0 -0.894970 -0.563255 0.143890 5 6 0 -2.404959 -0.721549 0.197964 6 13 0 1.328497 2.557290 0.377961 7 8 0 1.808834 1.201788 -0.708323 8 6 0 1.698558 -2.643326 -1.186630 9 6 0 2.232318 -3.756348 -0.550792 10 6 0 2.939484 -3.606854 0.637571 11 6 0 3.122429 -2.343181 1.185287 12 6 0 2.605729 -1.221208 0.546740 13 6 0 -2.967665 -1.651234 1.065818 14 6 0 -4.348086 -1.778090 1.154006 15 6 0 -5.168515 -0.976460 0.370322 16 6 0 -4.605238 -0.064783 -0.515445 17 6 0 -3.225034 0.062296 -0.607356 18 6 0 2.909477 3.241154 1.263051 19 8 0 0.116595 3.597969 -0.232513 20 6 0 -0.413922 0.459974 1.110265 21 7 0 0.150806 1.325769 1.624761 22 6 0 -1.168834 3.399286 -0.737496 23 1 0 -0.427007 -1.507173 0.465652 24 1 0 1.135108 -2.753449 -2.107282 25 1 0 2.094769 -4.740312 -0.983562 26 1 0 3.353923 -4.477196 1.133022 27 1 0 3.675789 -2.225239 2.109682 28 1 0 2.767074 -0.228668 0.947444 29 1 0 -2.326598 -2.279106 1.677252 30 1 0 -4.780810 -2.503259 1.833431 31 1 0 -6.246009 -1.070355 0.442886 32 1 0 -5.243193 0.550813 -1.139115 33 1 0 -2.767917 0.754939 -1.302976 34 1 0 2.674685 3.963478 2.049579 35 1 0 3.544115 3.751579 0.530880 36 1 0 3.512756 2.444099 1.708674 37 1 0 -1.804658 2.836247 -0.037028 38 1 0 -1.156476 2.845969 -1.686347 39 1 0 -1.649340 4.367614 -0.912562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.820716 0.000000 3 N 2.716936 1.585804 0.000000 4 C 3.008765 2.634133 1.448725 0.000000 5 C 4.428091 3.949568 2.451792 1.519226 0.000000 6 Al 4.106267 3.169381 3.574659 3.838801 4.972110 7 O 2.586402 1.597720 2.665993 3.339490 4.719813 8 C 1.391024 2.737653 3.312582 3.580973 4.738057 9 C 2.399633 4.044992 4.558068 4.523091 5.592403 10 C 2.767264 4.584789 5.185657 4.920392 6.089443 11 C 2.395862 4.101395 4.821439 4.515765 5.844357 12 C 1.387475 2.821407 3.675127 3.584701 5.047603 13 C 5.157012 5.074915 3.689296 2.515892 1.390727 14 C 6.504946 6.305457 4.822251 3.797390 2.409572 15 C 7.144945 6.603211 5.028600 4.299442 2.780635 16 C 6.632396 5.778602 4.200144 3.801222 2.404480 17 C 5.318927 4.404850 2.830954 2.526833 1.391214 18 C 5.099242 4.619895 5.345820 5.495441 6.714213 19 O 5.302920 3.926183 3.883194 4.298921 5.020138 20 C 3.429242 3.038141 2.351484 1.487376 2.488477 21 N 3.933216 3.510415 3.204738 2.618213 3.572001 22 C 5.679205 4.143339 3.623501 4.068608 4.402769 23 H 2.571034 2.902676 2.137168 1.101590 2.145030 24 H 2.151490 2.830279 3.211496 3.739778 4.687734 25 H 3.382368 4.880321 5.274405 5.259039 6.147683 26 H 3.851102 5.668330 6.222887 5.860922 6.938583 27 H 3.377855 4.963654 5.675070 5.245795 6.549141 28 H 2.142814 2.968658 3.855916 3.764069 5.249246 29 H 4.894522 5.190536 4.026536 2.710148 2.149515 30 H 7.203764 7.198936 5.774408 4.660249 3.390267 31 H 8.216709 7.662869 6.082688 5.383323 3.864624 32 H 7.411534 6.366100 4.834794 4.668437 3.385597 33 H 5.171890 3.933964 2.478101 2.709057 2.136487 34 H 6.031833 5.539524 6.072951 6.071688 7.154071 35 H 5.516643 4.911209 5.825016 6.202663 7.450583 36 H 4.769225 4.694409 5.534593 5.560645 6.879166 37 H 5.641800 4.299815 3.446306 3.523759 3.615729 38 H 5.318902 3.624425 3.098751 3.878268 4.223332 39 H 6.759612 5.180771 4.657656 5.098886 5.263441 6 7 8 9 10 6 Al 0.000000 7 O 1.802255 0.000000 8 C 5.443464 3.876318 0.000000 9 C 6.445269 4.978681 1.388527 0.000000 10 C 6.376469 5.119848 2.407487 1.390913 0.000000 11 C 5.280585 4.228249 2.782711 2.409006 1.389364 12 C 3.992099 2.842734 2.418667 2.787642 2.410592 13 C 6.053249 5.839713 5.275548 5.838215 6.237168 14 C 7.184800 7.089119 6.541340 7.079658 7.531253 15 C 7.395851 7.388615 7.235968 7.959181 8.528191 16 C 6.548485 6.540774 6.843773 7.770526 8.414188 17 C 5.284930 5.162215 5.647806 6.660925 7.281057 18 C 1.936635 3.042490 6.488018 7.260414 6.876580 19 O 1.710087 2.971826 6.508972 7.659214 7.786862 20 C 2.823301 2.966175 4.400997 5.247768 5.292246 21 N 2.111424 2.864910 5.104231 5.907083 5.751699 22 C 2.861794 3.700859 6.703493 7.925010 8.237420 23 H 4.428244 3.703468 2.922141 3.628217 3.971333 24 H 5.866666 4.249104 1.084990 2.152287 3.393861 25 H 7.462969 5.955339 2.143728 1.083695 2.150894 26 H 7.359108 6.166742 3.388820 2.147755 1.083848 27 H 5.601895 4.813646 3.866511 3.392053 2.148980 28 H 3.186751 2.388722 3.395080 3.869780 3.396747 29 H 6.199887 5.908417 4.953419 5.284898 5.529510 30 H 8.065431 7.975669 7.150008 7.512571 7.889927 31 H 8.398640 8.447983 8.261096 8.948966 9.531265 32 H 7.036660 7.095100 7.641512 8.647603 9.348745 33 H 4.780651 4.636802 5.613479 6.776418 7.440793 34 H 2.565910 3.997831 7.421302 8.158022 7.705441 35 H 2.521642 3.323892 6.873917 7.698038 7.384003 36 H 2.560195 3.207579 6.128294 6.722369 6.171705 37 H 3.172805 4.022365 6.604531 7.747479 8.029665 38 H 3.243423 3.528871 6.207520 7.507597 7.988518 39 H 3.716212 4.692881 7.774112 9.010932 9.330186 11 12 13 14 15 11 C 0.000000 12 C 1.390519 0.000000 13 C 6.130441 5.614008 0.000000 14 C 7.491923 7.002460 1.389040 0.000000 15 C 8.442265 7.780097 2.404740 1.389199 0.000000 16 C 8.234101 7.379946 2.774683 2.405954 1.390331 17 C 7.020696 6.080882 2.408720 2.784001 2.410806 18 C 5.588935 4.529684 7.649520 8.824790 9.156375 19 O 6.807529 5.479734 6.225146 7.124452 7.015782 20 C 4.513212 3.501747 3.313725 4.526421 5.021654 21 N 4.741822 3.698090 4.347392 5.485943 5.930350 22 C 7.422126 6.102914 5.656455 6.363225 6.030909 23 H 3.716891 3.047268 2.614554 3.990249 4.772069 24 H 3.867657 3.399165 5.302470 6.453894 7.002276 25 H 3.392084 3.871305 6.274599 7.406372 8.291856 26 H 2.147171 3.391899 6.924815 8.161285 9.244935 27 H 1.083801 2.143804 6.749416 8.092949 9.099810 28 H 2.157315 1.082465 5.909733 7.284840 7.991611 29 H 5.471566 5.169629 1.085837 2.147374 3.388428 30 H 7.931387 7.606589 2.145384 1.083853 2.149911 31 H 9.483611 8.853633 3.387183 2.146786 1.084009 32 H 9.152141 8.221177 3.858597 3.388718 2.148614 33 H 7.105348 6.016867 3.382418 3.866514 3.400079 34 H 6.381334 5.398541 8.020529 9.115205 9.420121 35 H 6.144279 5.060576 8.478197 9.656726 9.914134 36 H 4.831597 3.950603 7.692910 8.940211 9.426340 37 H 7.252359 6.021232 4.765116 5.401823 5.100804 38 H 7.313179 5.973509 5.574913 6.295705 5.910779 39 H 8.497383 7.174267 6.471360 7.023077 6.526064 16 17 18 19 20 16 C 0.000000 17 C 1.389086 0.000000 18 C 8.400191 7.157918 0.000000 19 O 5.982601 4.879342 3.188137 0.000000 20 C 4.526083 3.318240 4.336276 3.454202 0.000000 21 N 5.397598 4.239694 3.377840 2.934881 1.154653 22 C 4.884460 3.921785 4.545307 1.395282 3.552980 23 H 4.527765 3.382829 5.857866 5.181256 2.070113 24 H 6.535629 5.402688 7.102309 6.700196 4.803977 25 H 8.183508 7.176829 8.331556 8.602568 6.141711 26 H 9.248518 8.180378 7.732230 8.806433 6.210703 27 H 8.951775 7.761216 5.584396 7.215504 4.993490 28 H 7.517839 6.197372 3.487056 4.802134 3.258754 29 H 3.860485 3.392460 7.619798 6.645028 3.388563 30 H 3.390311 3.867810 9.615827 8.091828 5.326671 31 H 2.149815 3.392963 10.153064 7.920362 6.066345 32 H 1.083933 2.143452 8.914840 6.231727 5.328210 33 H 2.160531 1.082865 6.708097 4.189167 3.384084 34 H 8.706521 7.555475 1.093391 3.447515 4.764068 35 H 9.059325 7.792802 1.095159 3.514863 5.180387 36 H 8.783110 7.512309 1.094451 4.078423 4.440005 37 H 4.060555 3.168208 4.906855 2.075969 2.982800 38 H 4.662344 3.632078 5.038561 2.073608 3.750387 39 H 5.342394 4.594750 5.175424 2.042877 4.570310 21 22 23 24 25 21 N 0.000000 22 C 3.408985 0.000000 23 H 3.114958 5.105997 0.000000 24 H 5.615782 6.711230 3.257821 0.000000 25 H 6.883290 8.772953 4.348880 2.476150 0.000000 26 H 6.646516 9.273249 4.854056 4.288825 2.476819 27 H 5.026959 7.950603 4.477878 4.951449 4.288750 28 H 3.117675 5.611814 3.474026 4.285928 4.953353 29 H 4.374404 6.278181 2.381659 5.150836 5.717163 30 H 6.247066 7.382145 4.671039 7.112658 7.759732 31 H 6.932350 6.866491 5.835419 7.988557 9.223444 32 H 6.110220 4.987534 5.477795 7.248326 9.047977 33 H 4.173300 3.141561 3.704734 5.309360 7.344762 34 H 3.675316 4.781081 6.485163 8.047788 9.235378 35 H 4.312271 4.893341 6.590034 7.421496 8.746791 36 H 3.544067 5.367813 5.716589 6.872353 7.802217 37 H 2.977738 1.100882 4.584311 6.646267 8.573546 38 H 3.870844 1.098467 4.910507 6.064819 8.283488 39 H 4.351017 1.095077 6.156841 7.738866 9.847726 26 27 28 29 30 26 H 0.000000 27 H 2.475636 0.000000 28 H 4.292880 2.482510 0.000000 29 H 6.115236 6.018185 5.539171 0.000000 30 H 8.400053 8.465677 7.932799 2.469371 0.000000 31 H 10.209875 10.126897 9.066349 4.283284 2.476618 32 H 10.215376 9.889863 8.314187 4.944380 4.286862 33 H 8.413457 7.877122 6.055411 4.275739 4.950216 34 H 8.517419 6.269453 4.335589 8.007578 9.871667 35 H 8.252968 6.183228 4.076725 8.494033 10.493999 36 H 6.947009 4.689361 2.877359 7.510507 9.657906 37 H 9.025875 7.762880 5.591389 5.420148 6.392684 38 H 9.051039 7.967295 5.637775 6.240944 7.357913 39 H 10.365699 8.997593 6.640041 7.165521 8.034642 31 32 33 34 35 31 H 0.000000 32 H 2.477207 0.000000 33 H 4.298471 2.489078 0.000000 34 H 10.368207 9.192760 7.152360 0.000000 35 H 10.913538 9.500030 7.223893 1.762741 0.000000 36 H 10.449263 9.400058 7.167297 1.768359 1.760024 37 H 5.934429 4.273328 2.619606 5.068440 5.456164 38 H 6.765691 4.718947 2.667606 5.466604 5.275584 39 H 7.248318 5.247388 3.801981 5.256880 5.425403 36 37 38 39 36 H 0.000000 37 H 5.610361 0.000000 38 H 5.787003 1.772143 0.000000 39 H 6.100658 1.770810 1.776812 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882902 0.2199728 0.1467320 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.4040336291 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.3728642235 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46400776 A.U. after 6 cycles Convg = 0.4932D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14280970D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000299636 0.000085113 -0.000227888 2 16 0.000145079 -0.000502823 -0.000700806 3 7 0.000006222 -0.001349333 -0.000857025 4 6 0.000160254 -0.000168375 -0.000156111 5 6 0.000120148 0.000350070 0.000743484 6 13 0.000466629 -0.000062797 -0.000480049 7 8 -0.000007026 -0.000398915 0.000261700 8 6 -0.000117997 0.000087373 -0.000030667 9 6 -0.000309417 0.000051106 0.000018594 10 6 -0.000150433 0.000040188 -0.000074692 11 6 0.000268173 0.000064544 -0.000265166 12 6 0.000519847 0.000125346 -0.000367503 13 6 -0.000001835 0.000634787 0.001004563 14 6 -0.000024909 0.000177697 0.000233699 15 6 0.000127722 -0.000414654 -0.000551693 16 6 0.000277017 0.000057963 0.000039803 17 6 0.000269230 0.000495797 0.000787500 18 6 -0.000615900 -0.000062628 0.001323490 19 8 -0.000368665 -0.000236567 0.000765355 20 6 0.000054132 0.000323772 -0.001045511 21 7 -0.000960315 0.000693085 -0.000680817 22 6 0.000005204 -0.000037268 -0.000154292 23 1 0.000005288 -0.000004629 0.000026539 24 1 -0.000029513 0.000011132 0.000009019 25 1 -0.000050553 0.000002263 0.000014290 26 1 -0.000029126 -0.000000285 0.000000867 27 1 0.000030720 0.000001687 -0.000026710 28 1 0.000059800 0.000012833 -0.000043100 29 1 -0.000009414 0.000069502 0.000111200 30 1 -0.000014268 0.000010508 0.000007618 31 1 0.000009524 -0.000087377 -0.000116997 32 1 0.000033684 -0.000007684 -0.000019731 33 1 0.000033582 0.000045031 0.000077060 34 1 -0.000151647 -0.000027943 0.000104670 35 1 0.000020590 0.000023041 0.000194976 36 1 -0.000088646 -0.000005773 0.000161066 37 1 -0.000049223 0.000048949 -0.000016003 38 1 0.000031680 -0.000046292 0.000011451 39 1 0.000034724 0.000001557 -0.000082185 ------------------------------------------------------------------- Cartesian Forces: Max 0.001349333 RMS 0.000356122 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000035 Magnitude of corrector gradient = 0.0038387862 Magnitude of analytic gradient = 0.0038520433 Magnitude of difference = 0.0000249607 Angle between gradients (degrees)= 0.3151 Pt 21 Step number 5 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16952 NET REACTION COORDINATE UP TO THIS POINT = 3.58927 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.895944 -1.381531 -0.634840 2 16 0 1.090355 0.007280 -1.492367 3 7 0 -0.456330 -0.135337 -1.171296 4 6 0 -0.893948 -0.564418 0.142712 5 6 0 -2.404170 -0.719218 0.203028 6 13 0 1.329886 2.557080 0.376498 7 8 0 1.808917 1.199760 -0.706949 8 6 0 1.697774 -2.642719 -1.186813 9 6 0 2.230282 -3.755989 -0.550670 10 6 0 2.938495 -3.606602 0.637082 11 6 0 3.124228 -2.342764 1.183525 12 6 0 2.609250 -1.220371 0.544277 13 6 0 -2.967695 -1.647033 1.072602 14 6 0 -4.348266 -1.776907 1.155587 15 6 0 -5.167620 -0.979156 0.366687 16 6 0 -4.603323 -0.064394 -0.515182 17 6 0 -3.223197 0.065594 -0.602033 18 6 0 2.905376 3.240694 1.271815 19 8 0 0.114734 3.596777 -0.228645 20 6 0 -0.413610 0.462256 1.103088 21 7 0 0.145224 1.329666 1.620899 22 6 0 -1.168805 3.399038 -0.738505 23 1 0 -0.426553 -1.507480 0.467731 24 1 0 1.132709 -2.752543 -2.106501 25 1 0 2.090726 -4.740112 -0.982437 26 1 0 3.351588 -4.477256 1.133114 27 1 0 3.678281 -2.225113 2.107546 28 1 0 2.771868 -0.227615 0.943940 29 1 0 -2.327405 -2.273525 1.686255 30 1 0 -4.781997 -2.502434 1.833993 31 1 0 -6.245161 -1.077333 0.433438 32 1 0 -5.240401 0.550151 -1.140777 33 1 0 -2.765137 0.758525 -1.296731 34 1 0 2.662534 3.961082 2.057810 35 1 0 3.545864 3.753515 0.546397 36 1 0 3.505662 2.443591 1.721443 37 1 0 -1.808581 2.840030 -0.038381 38 1 0 -1.153924 2.842438 -1.685480 39 1 0 -1.646600 4.367752 -0.918980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.820198 0.000000 3 N 2.715506 1.586083 0.000000 4 C 3.009278 2.633966 1.449909 0.000000 5 C 4.430762 3.951439 2.454336 1.519333 0.000000 6 Al 4.105591 3.170411 3.582644 3.839771 4.970653 7 O 2.583764 1.598506 2.670102 3.337623 4.718118 8 C 1.390878 2.735839 3.305657 3.578267 4.738930 9 C 2.399358 4.043318 4.551064 4.519703 5.591796 10 C 2.766882 4.583701 5.181192 4.918018 6.088469 11 C 2.395642 4.101188 4.820613 4.515699 5.844695 12 C 1.387478 2.821716 3.676720 3.586631 5.049949 13 C 5.161475 5.077754 3.691512 2.517375 1.390885 14 C 6.507849 6.306630 4.822479 3.798468 2.409478 15 C 7.145551 6.602378 5.027294 4.299587 2.780469 16 C 6.632468 5.777370 4.199175 3.800304 2.404349 17 C 5.319854 4.404864 2.831958 2.525264 1.390992 18 C 5.100907 4.624929 5.354199 5.494416 6.709284 19 O 5.302947 3.928526 3.891449 4.297776 5.015877 20 C 3.428408 3.034024 2.351971 1.485633 2.483610 21 N 3.937507 3.512036 3.210055 2.617721 3.564785 22 C 5.679548 4.144410 3.631354 4.069530 4.401436 23 H 2.574008 2.904737 2.137774 1.101572 2.145319 24 H 2.151276 2.827646 3.201472 3.735531 4.688054 25 H 3.382135 4.878371 5.265655 5.254585 6.146300 26 H 3.850724 5.667220 6.217942 5.857967 6.936617 27 H 3.377727 4.963900 5.675648 5.246309 6.549131 28 H 2.142735 2.969554 3.860570 3.767441 5.251856 29 H 4.901001 5.194882 4.029687 2.712633 2.149821 30 H 7.207389 7.200546 5.774626 4.661895 3.390276 31 H 8.216528 7.661260 6.080551 5.383594 3.864524 32 H 7.410451 6.363710 4.833028 4.667040 3.385456 33 H 5.171422 3.932870 2.478974 2.706201 2.136188 34 H 6.031711 5.541484 6.077424 6.065996 7.142613 35 H 5.521436 4.921418 5.838766 6.206402 7.451587 36 H 4.772296 4.700839 5.542218 5.558513 6.872776 37 H 5.648083 4.306086 3.459030 3.529818 3.616802 38 H 5.314833 3.621078 3.101317 3.875118 4.220778 39 H 6.759039 5.180098 4.664570 5.100978 5.264037 6 7 8 9 10 6 Al 0.000000 7 O 1.801567 0.000000 8 C 5.442168 3.873922 0.000000 9 C 6.444004 4.976085 1.388385 0.000000 10 C 6.375461 5.116980 2.407291 1.390912 0.000000 11 C 5.280098 4.225330 2.782668 2.409102 1.389381 12 C 3.991749 2.839566 2.418787 2.787810 2.410625 13 C 6.052134 5.838412 5.278536 5.839663 6.238001 14 C 7.185530 7.088053 6.541488 7.078514 7.530837 15 C 7.397476 7.387317 7.232873 7.954954 8.525590 16 C 6.547533 6.538478 6.841248 7.767064 8.411537 17 C 5.281627 5.159410 5.647378 6.659397 7.279208 18 C 1.936773 3.046824 6.489815 7.261595 6.876732 19 O 1.709901 2.974007 6.508103 7.657833 7.785356 20 C 2.820638 2.959692 4.398006 5.245824 5.292388 21 N 2.111517 2.864197 5.106221 5.909912 5.756474 22 C 2.862793 3.701979 6.702319 7.923603 8.236573 23 H 4.428775 3.702209 2.922166 3.626528 3.969703 24 H 5.864833 4.246965 1.084982 2.152250 3.393748 25 H 7.461542 5.952932 2.143651 1.083697 2.150907 26 H 7.358100 6.163942 3.388611 2.147715 1.083851 27 H 5.601862 4.810993 3.866471 3.392108 2.148967 28 H 3.186821 2.385395 3.395072 3.869961 3.396981 29 H 6.198870 5.907648 4.959122 5.289049 5.532410 30 H 8.067099 7.975135 7.150691 7.511995 7.890360 31 H 8.401996 8.447119 8.256262 8.942974 9.527760 32 H 7.035521 7.092467 7.637723 8.643041 9.345251 33 H 4.775323 4.632980 5.612318 6.774337 7.438103 34 H 2.563978 3.999681 7.420817 8.157462 7.704834 35 H 2.524060 3.333095 6.879771 7.702399 7.385691 36 H 2.560421 3.212965 6.131635 6.724870 6.172710 37 H 3.178389 4.027873 6.608628 7.751278 8.034304 38 H 3.240755 3.526236 6.202241 7.501992 7.983251 39 H 3.717024 4.692732 7.771955 9.008942 9.329241 11 12 13 14 15 11 C 0.000000 12 C 1.390542 0.000000 13 C 6.132525 5.618138 0.000000 14 C 7.493940 7.006458 1.389147 0.000000 15 C 8.442831 7.782636 2.405005 1.389285 0.000000 16 C 8.233566 7.381053 2.775083 2.406080 1.390292 17 C 7.019844 6.081543 2.408895 2.783849 2.410540 18 C 5.588443 4.529691 7.643463 8.820723 9.154216 19 O 6.806572 5.479501 6.220301 7.121161 7.014046 20 C 4.515629 3.504452 3.312609 4.527485 5.022008 21 N 4.748948 3.705836 4.341846 5.482587 5.927058 22 C 7.422441 6.103947 5.654993 6.362936 6.031629 23 H 3.717271 3.050310 2.615864 3.990685 4.771483 24 H 3.867600 3.399169 5.304918 6.452454 6.996836 25 H 3.392166 3.871473 6.275185 7.403536 8.285440 26 H 2.147158 3.391916 6.924389 8.159665 9.241268 27 H 1.083805 2.143862 6.750872 8.095218 9.101262 28 H 2.157641 1.082470 5.913872 7.289815 7.995843 29 H 5.475201 5.175307 1.085834 2.147584 3.388728 30 H 7.934545 7.611674 2.145488 1.083857 2.149899 31 H 9.484165 8.856260 3.387458 2.146885 1.084061 32 H 9.150866 8.221385 3.858997 3.388863 2.148610 33 H 7.103118 6.015760 3.382526 3.866339 3.399768 34 H 6.380910 5.398248 8.007563 9.104386 9.411544 35 H 6.143967 5.061303 8.477574 9.657845 9.917423 36 H 4.831567 3.951441 7.684956 8.934035 9.422122 37 H 7.258582 6.028563 4.765666 5.402932 5.102295 38 H 7.308905 5.969900 5.572444 6.293952 5.909799 39 H 8.497785 7.174991 6.472197 7.025643 6.529927 16 17 18 19 20 16 C 0.000000 17 C 1.388952 0.000000 18 C 8.396281 7.152061 0.000000 19 O 5.978824 4.873443 3.188395 0.000000 20 C 4.522151 3.310371 4.331727 3.446430 0.000000 21 N 5.390263 4.229132 3.375253 2.926010 1.154479 22 C 4.882740 3.918035 4.545923 1.395181 3.547742 23 H 4.527032 3.382332 5.856062 5.179900 2.069712 24 H 6.531501 5.401781 7.104524 6.698991 4.798698 25 H 8.178690 7.174768 8.332981 8.600957 6.138873 26 H 9.245044 8.177776 7.732082 8.804636 6.210990 27 H 8.951668 7.760125 5.583087 7.214642 4.997445 28 H 7.519915 6.198129 3.486329 4.802217 3.263207 29 H 3.860880 3.392667 7.613171 6.640130 3.389276 30 H 3.390366 3.867667 9.612246 8.089055 5.329767 31 H 2.149781 3.392750 10.152860 7.920475 6.068423 32 H 1.083930 2.143398 8.911415 6.228273 5.323586 33 H 2.160311 1.082856 6.701740 4.182121 3.372920 34 H 8.695828 7.542640 1.093489 3.442656 4.755622 35 H 9.061602 7.793576 1.095190 3.521067 5.178776 36 H 8.777705 7.505394 1.094477 4.078122 4.434946 37 H 4.058769 3.164860 4.909026 2.075573 2.983740 38 H 4.660217 3.628582 5.038068 2.073858 3.740247 39 H 5.343144 4.592894 5.175938 2.042856 4.567486 21 22 23 24 25 21 N 0.000000 22 C 3.402317 0.000000 23 H 3.115464 5.106845 0.000000 24 H 5.615431 6.708974 3.257016 0.000000 25 H 6.885096 8.770965 4.346217 2.476236 0.000000 26 H 6.651244 9.272158 4.851459 4.288725 2.476777 27 H 5.035451 7.951435 4.478130 4.951395 4.288770 28 H 3.127724 5.613568 3.477748 4.285709 4.953536 29 H 4.370486 6.276925 2.384295 5.156244 5.720652 30 H 6.245631 7.382430 4.671884 7.111526 7.757178 31 H 6.931142 6.868823 5.834586 7.980638 9.214536 32 H 6.102414 4.985566 5.476703 7.242716 9.041979 33 H 4.160404 3.135634 3.703658 5.308157 7.342561 34 H 3.667710 4.776446 6.478887 8.047025 9.234763 35 H 4.312071 4.899463 6.592750 7.428996 8.751941 36 H 3.541678 5.367948 5.713586 6.876326 7.805037 37 H 2.975191 1.100897 4.589880 6.648698 8.576386 38 H 3.861141 1.098539 4.907869 6.058859 8.277506 39 H 4.346445 1.095110 6.158720 7.735203 9.845041 26 27 28 29 30 26 H 0.000000 27 H 2.475560 0.000000 28 H 4.293170 2.483055 0.000000 29 H 6.116646 6.020638 5.544309 0.000000 30 H 8.399189 8.469241 7.939010 2.469666 0.000000 31 H 10.205225 10.128906 9.071353 4.283601 2.476552 32 H 10.211154 9.889215 8.315493 4.944776 4.286917 33 H 8.410224 7.874569 6.054049 4.275880 4.950051 34 H 8.516772 6.269228 4.335648 7.994240 9.861449 35 H 8.253942 6.180510 4.075108 8.492336 10.495145 36 H 6.947517 4.687821 2.877204 7.501806 9.652001 37 H 9.030084 7.769577 5.599635 5.421439 6.394444 38 H 9.045553 7.963499 5.634796 6.238489 7.356443 39 H 10.364707 8.998893 6.641591 7.166402 8.037974 31 32 33 34 35 31 H 0.000000 32 H 2.477176 0.000000 33 H 4.298189 2.488910 0.000000 34 H 10.362010 9.182690 7.139253 0.000000 35 H 10.918517 9.502976 7.224667 1.762874 0.000000 36 H 10.446742 9.395267 7.160429 1.768273 1.760185 37 H 5.937305 4.270388 2.613639 5.063758 5.463195 38 H 6.765731 4.717052 2.662673 5.461587 5.281983 39 H 7.254292 5.247731 3.797413 5.253123 5.430129 36 37 38 39 36 H 0.000000 37 H 5.612069 0.000000 38 H 5.786013 1.772432 0.000000 39 H 6.100822 1.770770 1.776748 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2883144 0.2200006 0.1467766 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.5321567854 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.5009855904 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46417478 A.U. after 10 cycles Convg = 0.5884D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14354515D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000262269 -0.000009356 -0.000242321 2 16 0.000163353 -0.000630405 -0.000661032 3 7 0.000087596 -0.000927287 -0.000430374 4 6 0.000190475 -0.000135202 -0.000057872 5 6 0.000143123 0.000244078 0.000402546 6 13 0.000121696 -0.000006625 -0.000133671 7 8 -0.000275989 -0.000209160 -0.000007377 8 6 -0.000090481 -0.000019214 -0.000047962 9 6 -0.000280928 -0.000031574 0.000053937 10 6 -0.000105578 0.000027831 -0.000053299 11 6 0.000279823 0.000062484 -0.000278790 12 6 0.000451106 0.000079613 -0.000371673 13 6 0.000028997 0.000501879 0.000643831 14 6 0.000044950 0.000216244 0.000207794 15 6 0.000117601 -0.000269224 -0.000322325 16 6 0.000178562 0.000045486 0.000047402 17 6 0.000149187 0.000322743 0.000452247 18 6 -0.000574185 -0.000069016 0.001191139 19 8 -0.000199276 -0.000041832 0.000401342 20 6 0.000127506 0.000216969 -0.000461289 21 7 -0.000705320 0.000647263 -0.000597229 22 6 0.000034089 -0.000034639 -0.000129540 23 1 0.000004016 0.000008376 0.000024081 24 1 -0.000025493 0.000002546 0.000009387 25 1 -0.000049420 -0.000002652 0.000021861 26 1 -0.000024748 0.000001705 0.000003823 27 1 0.000034693 0.000004122 -0.000030615 28 1 0.000038537 0.000018518 -0.000049051 29 1 -0.000007896 0.000065591 0.000083685 30 1 -0.000000931 0.000017290 0.000015810 31 1 0.000044044 -0.000062353 -0.000085525 32 1 0.000028005 -0.000005675 -0.000012764 33 1 0.000018833 0.000035515 0.000052640 34 1 -0.000132506 -0.000050931 0.000065570 35 1 -0.000018988 -0.000001195 0.000218443 36 1 -0.000098656 -0.000002823 0.000145185 37 1 -0.000021847 0.000049487 -0.000023005 38 1 0.000022771 -0.000038424 0.000027394 39 1 0.000041006 -0.000020152 -0.000072404 ------------------------------------------------------------------- Cartesian Forces: Max 0.001191139 RMS 0.000263277 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.896072 -1.381754 -0.635083 2 16 0 1.090403 0.006997 -1.492515 3 7 0 -0.456113 -0.135110 -1.170742 4 6 0 -0.893748 -0.564432 0.142965 5 6 0 -2.404037 -0.719241 0.202601 6 13 0 1.329558 2.557122 0.376783 7 8 0 1.808296 1.199984 -0.707451 8 6 0 1.697754 -2.643003 -1.186893 9 6 0 2.230111 -3.756216 -0.550533 10 6 0 2.938515 -3.606623 0.637086 11 6 0 3.124492 -2.342709 1.183266 12 6 0 2.609434 -1.220405 0.543945 13 6 0 -2.967534 -1.646924 1.072289 14 6 0 -4.348054 -1.776686 1.155706 15 6 0 -5.167537 -0.979014 0.366938 16 6 0 -4.603393 -0.064397 -0.515166 17 6 0 -3.223268 0.065459 -0.602457 18 6 0 2.904882 3.240526 1.272562 19 8 0 0.114941 3.597114 -0.229052 20 6 0 -0.413435 0.462078 1.103944 21 7 0 0.145347 1.330102 1.620755 22 6 0 -1.168667 3.399011 -0.738591 23 1 0 -0.426506 -1.507580 0.467892 24 1 0 1.132599 -2.752897 -2.106516 25 1 0 2.090319 -4.740427 -0.982018 26 1 0 3.351549 -4.477222 1.133259 27 1 0 3.678724 -2.224967 2.107166 28 1 0 2.771962 -0.227540 0.943404 29 1 0 -2.327195 -2.273227 1.686080 30 1 0 -4.781610 -2.502058 1.834388 31 1 0 -6.245017 -1.077134 0.433919 32 1 0 -5.240549 0.550171 -1.140652 33 1 0 -2.765384 0.758469 -1.297192 34 1 0 2.661530 3.960786 2.058469 35 1 0 3.545744 3.753456 0.547686 36 1 0 3.504812 2.443381 1.722558 37 1 0 -1.808325 2.840338 -0.038135 38 1 0 -1.153894 2.841899 -1.685249 39 1 0 -1.646506 4.367581 -0.919542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.820144 0.000000 3 N 2.715480 1.586016 0.000000 4 C 3.009397 2.634042 1.449712 0.000000 5 C 4.430754 3.951196 2.453912 1.519374 0.000000 6 Al 4.106039 3.170900 3.582118 3.839513 4.970375 7 O 2.584243 1.598409 2.669206 3.337276 4.717559 8 C 1.390890 2.735833 3.305894 3.578388 4.738802 9 C 2.399333 4.043271 4.551140 4.519615 5.591579 10 C 2.766793 4.583554 5.181037 4.917857 6.088400 11 C 2.395588 4.101029 4.820330 4.515611 5.844825 12 C 1.387452 2.821549 3.676356 3.586553 5.050007 13 C 5.161405 5.077453 3.691070 2.517146 1.390857 14 C 6.507842 6.306458 4.822275 3.798347 2.409523 15 C 7.145685 6.602393 5.027339 4.299688 2.780543 16 C 6.632711 5.777510 4.199370 3.800611 2.404408 17 C 5.320069 4.404927 2.832017 2.525685 1.391047 18 C 5.101203 4.625331 5.353591 5.493931 6.708888 19 O 5.303434 3.928969 3.891321 4.298175 5.016223 20 C 3.428958 3.034836 2.352159 1.485902 2.484035 21 N 3.938021 3.512291 3.209526 2.617793 3.565154 22 C 5.679705 4.144581 3.631046 4.069594 4.401360 23 H 2.574249 2.904850 2.137679 1.101554 2.145341 24 H 2.151288 2.827683 3.201950 3.735722 4.687811 25 H 3.382126 4.878368 5.265822 5.254443 6.145933 26 H 3.850632 5.667071 6.217768 5.857742 6.936520 27 H 3.377689 4.963746 5.675303 5.246233 6.549394 28 H 2.142665 2.969234 3.859874 3.767178 5.251812 29 H 4.900868 5.194503 4.029134 2.712187 2.149764 30 H 7.207274 7.200290 5.774354 4.661628 3.390283 31 H 8.216623 7.661258 6.080604 5.383642 3.864547 32 H 7.410755 6.363945 4.833357 4.667407 3.385489 33 H 5.171858 3.933186 2.479355 2.706869 2.136253 34 H 6.031905 5.541693 6.076501 6.065208 7.141909 35 H 5.521842 4.922100 5.838561 6.206209 7.451442 36 H 4.772648 4.701280 5.541546 5.557822 6.872186 37 H 5.648449 4.306468 3.458983 3.530115 3.617102 38 H 5.314546 3.620868 3.100678 3.874679 4.220018 39 H 6.759115 5.180122 4.664157 5.101012 5.263916 6 7 8 9 10 6 Al 0.000000 7 O 1.801826 0.000000 8 C 5.442606 3.874356 0.000000 9 C 6.444312 4.976592 1.388381 0.000000 10 C 6.375598 5.117484 2.407271 1.390918 0.000000 11 C 5.280204 4.225856 2.782699 2.409144 1.389380 12 C 3.991960 2.840088 2.418832 2.787849 2.410602 13 C 6.051672 5.837886 5.278351 5.839365 6.237887 14 C 7.184977 7.087493 6.541412 7.078280 7.530718 15 C 7.397067 7.386784 7.232943 7.954860 8.525573 16 C 6.547354 6.537995 6.841409 7.767082 8.411624 17 C 5.281621 5.158954 5.647459 6.659373 7.279301 18 C 1.936777 3.047420 6.490146 7.261776 6.876656 19 O 1.709945 2.973642 6.508596 7.658247 7.785665 20 C 2.820638 2.960025 4.398475 5.245916 5.292245 21 N 2.110782 2.864066 5.106704 5.910276 5.756791 22 C 2.862509 3.701215 6.702483 7.923656 8.236524 23 H 4.428755 3.702253 2.922325 3.626454 3.969632 24 H 5.865310 4.247259 1.084980 2.152270 3.393749 25 H 7.461858 5.953436 2.143657 1.083694 2.150918 26 H 7.358172 6.164455 3.388584 2.147702 1.083848 27 H 5.601891 4.811534 3.866500 3.392133 2.148957 28 H 3.186838 2.385750 3.395078 3.870014 3.397024 29 H 6.198256 5.907154 4.958923 5.288736 5.532272 30 H 8.066367 7.974516 7.150535 7.511657 7.890115 31 H 8.401504 8.446528 8.256306 8.942842 9.527689 32 H 7.035394 7.091976 7.637967 8.643146 9.345393 33 H 4.775551 4.632631 5.612645 6.774574 7.438409 34 H 2.563687 4.000044 7.421002 8.157520 7.704721 35 H 2.524262 3.333814 6.880300 7.702736 7.385626 36 H 2.560426 3.213900 6.132021 6.725088 6.172640 37 H 3.177842 4.027244 6.609030 7.751519 8.034409 38 H 3.240464 3.525130 6.201969 7.501613 7.982762 39 H 3.716877 4.691941 7.771991 9.008907 9.329171 11 12 13 14 15 11 C 0.000000 12 C 1.390533 0.000000 13 C 6.132635 5.618152 0.000000 14 C 7.494003 7.006449 1.389112 0.000000 15 C 8.442973 7.782729 2.404919 1.389241 0.000000 16 C 8.233807 7.381256 2.774966 2.406023 1.390284 17 C 7.020124 6.081784 2.408823 2.783843 2.410567 18 C 5.588266 4.529689 7.642810 8.819929 9.153612 19 O 6.806874 5.479827 6.220536 7.121349 7.014323 20 C 4.515534 3.504581 3.312448 4.527247 5.022092 21 N 4.749341 3.706256 4.342065 5.482614 5.927125 22 C 7.422405 6.103929 5.654791 6.362759 6.031605 23 H 3.717363 3.050440 2.615633 3.990494 4.771472 24 H 3.867629 3.399193 5.304627 6.452335 6.996881 25 H 3.392199 3.871510 6.274696 7.403125 8.285190 26 H 2.147137 3.391884 6.924241 8.159490 9.241186 27 H 1.083803 2.143872 6.751137 8.095393 9.101491 28 H 2.157719 1.082481 5.913804 7.289688 7.995791 29 H 5.475266 5.175250 1.085831 2.147491 3.388608 30 H 7.934468 7.611531 2.145441 1.083855 2.149887 31 H 9.484244 8.856293 3.387340 2.146816 1.084010 32 H 9.151134 8.221620 3.858877 3.388816 2.148619 33 H 7.103563 6.016177 3.382487 3.866338 3.399782 34 H 6.380781 5.398263 8.006580 9.103177 9.410483 35 H 6.143667 5.061224 8.477151 9.657339 9.917167 36 H 4.831371 3.951476 7.684056 8.932961 9.421260 37 H 7.258683 6.028686 4.765745 5.402999 5.102533 38 H 7.308429 5.969444 5.571610 6.293252 5.909329 39 H 8.497777 7.174985 6.472000 7.025457 6.529837 16 17 18 19 20 16 C 0.000000 17 C 1.388966 0.000000 18 C 8.395992 7.151990 0.000000 19 O 5.979231 4.873978 3.188380 0.000000 20 C 4.522659 3.311235 4.331216 3.447392 0.000000 21 N 5.390485 4.229606 3.374313 2.926099 1.154468 22 C 4.882874 3.918225 4.545729 1.395179 3.548364 23 H 4.527203 3.382599 5.855779 5.180424 2.069852 24 H 6.531617 5.401750 7.104947 6.699487 4.799306 25 H 8.178568 7.174595 8.333202 8.601375 6.138899 26 H 9.245076 8.177828 7.731917 8.804908 6.210688 27 H 8.951992 7.760516 5.582742 7.214921 4.997243 28 H 7.519967 6.198252 3.486186 4.802331 3.263143 29 H 3.860763 3.392610 7.612299 6.640230 3.388695 30 H 3.390332 3.867659 9.611195 8.089121 5.329221 31 H 2.149727 3.392722 10.152150 7.920681 6.068398 32 H 1.083925 2.143367 8.911209 6.228655 5.324190 33 H 2.160313 1.082856 6.701951 4.182714 3.374161 34 H 8.695102 7.542211 1.093455 3.442401 4.754733 35 H 9.061682 7.793822 1.095101 3.521103 5.178580 36 H 8.777207 7.505150 1.094465 4.078125 4.434062 37 H 4.059243 3.165514 4.908400 2.075599 2.984323 38 H 4.659903 3.628135 5.037977 2.073838 3.740512 39 H 5.343139 4.592927 5.175973 2.042815 4.568141 21 22 23 24 25 21 N 0.000000 22 C 3.401989 0.000000 23 H 3.115855 5.106960 0.000000 24 H 5.615879 6.709173 3.257176 0.000000 25 H 6.885395 8.771014 4.346026 2.476287 0.000000 26 H 6.651495 9.272066 4.851307 4.288727 2.476767 27 H 5.035858 7.951393 4.478256 4.951422 4.288779 28 H 3.127964 5.613335 3.477760 4.285668 4.953588 29 H 4.370550 6.276583 2.383865 5.155971 5.720162 30 H 6.245477 7.382153 4.671533 7.111364 7.756664 31 H 6.931098 6.868768 5.834510 7.980677 9.214251 32 H 6.102584 4.985756 5.476930 7.242938 9.041969 33 H 4.160953 3.135920 3.704167 5.308386 7.342686 34 H 3.666506 4.775934 6.478343 8.047252 9.234822 35 H 4.311243 4.899572 6.592696 7.429716 8.752388 36 H 3.540588 5.367671 5.713103 6.876809 7.805294 37 H 2.974822 1.100870 4.590194 6.649173 8.576616 38 H 3.860469 1.098523 4.907452 6.058652 8.277145 39 H 4.346277 1.095081 6.158806 7.735214 9.844977 26 27 28 29 30 26 H 0.000000 27 H 2.475518 0.000000 28 H 4.293223 2.483199 0.000000 29 H 6.116480 6.020856 5.544169 0.000000 30 H 8.398876 8.469264 7.938749 2.469516 0.000000 31 H 10.205084 10.129063 9.071235 4.283442 2.476546 32 H 10.211243 9.889547 8.315555 4.944655 4.286909 33 H 8.410494 7.875092 6.054311 4.275874 4.950050 34 H 8.516578 6.269019 4.335624 7.993057 9.859964 35 H 8.253766 6.179903 4.074758 8.491658 10.494373 36 H 6.947338 4.687392 2.877146 7.500669 9.650630 37 H 9.030124 7.769643 5.599494 5.421318 6.394369 38 H 9.045028 7.963024 5.634148 6.237548 7.355681 39 H 10.364607 8.998929 6.641428 7.166096 8.037720 31 32 33 34 35 31 H 0.000000 32 H 2.477166 0.000000 33 H 4.298143 2.488842 0.000000 34 H 10.360809 9.182021 7.139095 0.000000 35 H 10.918174 9.503181 7.225223 1.762749 0.000000 36 H 10.445754 9.394869 7.160529 1.768185 1.760198 37 H 5.937479 4.270898 2.614453 5.062683 5.462876 38 H 6.765295 4.716921 2.662361 5.461208 5.282379 39 H 7.254177 5.247729 3.797393 5.252923 5.430411 36 37 38 39 36 H 0.000000 37 H 5.611332 0.000000 38 H 5.785803 1.772361 0.000000 39 H 6.100764 1.770744 1.776704 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882925 0.2200072 0.1467789 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.5273833650 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.4962121267 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46417721 A.U. after 8 cycles Convg = 0.5564D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14344925D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000258947 0.000010932 -0.000235609 2 16 0.000118254 -0.000518975 -0.000613222 3 7 0.000050593 -0.000965334 -0.000505422 4 6 0.000162060 -0.000133547 -0.000061580 5 6 0.000120692 0.000258601 0.000473652 6 13 0.000151712 -0.000039323 -0.000215719 7 8 -0.000183407 -0.000221663 0.000034001 8 6 -0.000096578 -0.000007564 -0.000037294 9 6 -0.000273952 -0.000021425 0.000054066 10 6 -0.000103320 0.000019595 -0.000050603 11 6 0.000278957 0.000058149 -0.000269136 12 6 0.000455001 0.000083941 -0.000371465 13 6 0.000044155 0.000498080 0.000691737 14 6 0.000033880 0.000188866 0.000211065 15 6 0.000124179 -0.000256701 -0.000339921 16 6 0.000206167 0.000039885 0.000025014 17 6 0.000204324 0.000332313 0.000488357 18 6 -0.000606544 -0.000102109 0.001205913 19 8 -0.000202184 -0.000049171 0.000432301 20 6 0.000072065 0.000219671 -0.000618994 21 7 -0.000703109 0.000626976 -0.000531051 22 6 0.000039741 -0.000031422 -0.000144563 23 1 0.000004635 -0.000005527 0.000023478 24 1 -0.000025229 0.000001014 0.000007889 25 1 -0.000046210 -0.000003513 0.000019773 26 1 -0.000022569 -0.000000072 0.000004139 27 1 0.000033068 0.000004159 -0.000028165 28 1 0.000049070 0.000011346 -0.000044239 29 1 -0.000003219 0.000057601 0.000080913 30 1 -0.000004790 0.000014534 0.000012991 31 1 0.000008435 -0.000060277 -0.000078396 32 1 0.000023892 -0.000006810 -0.000014557 33 1 0.000023477 0.000030958 0.000049046 34 1 -0.000137013 -0.000032324 0.000088320 35 1 0.000010919 0.000013948 0.000180632 36 1 -0.000088107 -0.000008391 0.000143776 37 1 -0.000031934 0.000043756 -0.000008236 38 1 0.000024692 -0.000045499 0.000014962 39 1 0.000029247 -0.000004677 -0.000073854 ------------------------------------------------------------------- Cartesian Forces: Max 0.001205913 RMS 0.000267315 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000003069 Magnitude of corrector gradient = 0.0028982017 Magnitude of analytic gradient = 0.0028914554 Magnitude of difference = 0.0001235442 Angle between gradients (degrees)= 2.4418 Pt 22 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.896136 -1.381886 -0.635228 2 16 0 1.090402 0.006885 -1.492576 3 7 0 -0.456017 -0.134923 -1.170399 4 6 0 -0.893657 -0.564432 0.143132 5 6 0 -2.403967 -0.719265 0.202356 6 13 0 1.329322 2.557131 0.376948 7 8 0 1.807974 1.200156 -0.707765 8 6 0 1.697735 -2.643193 -1.186922 9 6 0 2.230026 -3.756368 -0.550429 10 6 0 2.938552 -3.606655 0.637106 11 6 0 3.124670 -2.342687 1.183108 12 6 0 2.609560 -1.220440 0.543733 13 6 0 -2.967423 -1.646916 1.072069 14 6 0 -4.347922 -1.776568 1.155775 15 6 0 -5.167485 -0.978850 0.367153 16 6 0 -4.603412 -0.064417 -0.515193 17 6 0 -3.223276 0.065324 -0.602774 18 6 0 2.904542 3.240382 1.273026 19 8 0 0.115104 3.597370 -0.229363 20 6 0 -0.413365 0.461991 1.104410 21 7 0 0.145444 1.330278 1.620769 22 6 0 -1.168573 3.399005 -0.738658 23 1 0 -0.426490 -1.507648 0.467963 24 1 0 1.132567 -2.753160 -2.106526 25 1 0 2.090174 -4.740626 -0.981783 26 1 0 3.351594 -4.477210 1.133351 27 1 0 3.678961 -2.224875 2.106966 28 1 0 2.772028 -0.227543 0.943147 29 1 0 -2.327022 -2.273272 1.685736 30 1 0 -4.781386 -2.501868 1.834590 31 1 0 -6.244962 -1.076726 0.434506 32 1 0 -5.240652 0.550155 -1.140595 33 1 0 -2.765496 0.758246 -1.297665 34 1 0 2.661154 3.960685 2.058852 35 1 0 3.545520 3.753267 0.548205 36 1 0 3.504409 2.443208 1.723035 37 1 0 -1.808076 2.840486 -0.037937 38 1 0 -1.153917 2.841599 -1.685142 39 1 0 -1.646524 4.367479 -0.919805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.820147 0.000000 3 N 2.715501 1.585976 0.000000 4 C 3.009488 2.634091 1.449611 0.000000 5 C 4.430744 3.951038 2.453655 1.519381 0.000000 6 Al 4.106291 3.171113 3.581741 3.839330 4.970181 7 O 2.584564 1.598353 2.668730 3.337155 4.717303 8 C 1.390908 2.735907 3.306106 3.578492 4.738729 9 C 2.399341 4.043322 4.551269 4.519610 5.591473 10 C 2.766778 4.583543 5.181032 4.917821 6.088394 11 C 2.395576 4.100978 4.820222 4.515606 5.844930 12 C 1.387439 2.821475 3.676188 3.586553 5.050066 13 C 5.161328 5.077244 3.690792 2.516982 1.390834 14 C 6.507820 6.306333 4.822138 3.798245 2.409535 15 C 7.145764 6.602379 5.027346 4.299713 2.780570 16 C 6.632816 5.777533 4.199423 3.800749 2.404426 17 C 5.320136 4.404882 2.831964 2.525885 1.391072 18 C 5.101341 4.625490 5.353164 5.493595 6.708607 19 O 5.303752 3.929186 3.891239 4.298482 5.016517 20 C 3.429288 3.035255 2.352208 1.486028 2.484263 21 N 3.938309 3.512440 3.209235 2.617837 3.565392 22 C 5.679793 4.144615 3.630810 4.069639 4.401347 23 H 2.574381 2.904907 2.137633 1.101552 2.145346 24 H 2.151314 2.827819 3.202359 3.735918 4.687723 25 H 3.382143 4.878454 5.266039 5.254454 6.145798 26 H 3.850618 5.667061 6.217767 5.857689 6.936525 27 H 3.377680 4.963676 5.675126 5.246194 6.549535 28 H 2.142653 2.969102 3.859524 3.767063 5.251808 29 H 4.900663 5.194186 4.028734 2.711880 2.149714 30 H 7.207195 7.200123 5.774185 4.661451 3.390278 31 H 8.216747 7.661294 6.080675 5.383661 3.864572 32 H 7.410932 6.364061 4.833524 4.667614 3.385517 33 H 5.172021 3.933254 2.479444 2.707241 2.136307 34 H 6.032112 5.541880 6.076086 6.064928 7.141706 35 H 5.521845 4.922171 5.838143 6.205876 7.451144 36 H 4.772765 4.701410 5.541091 5.557425 6.871871 37 H 5.648572 4.306559 3.458843 3.530214 3.617272 38 H 5.314411 3.620726 3.100276 3.874451 4.219601 39 H 6.759188 5.180118 4.663875 5.101019 5.263833 6 7 8 9 10 6 Al 0.000000 7 O 1.801968 0.000000 8 C 5.442865 3.874670 0.000000 9 C 6.444498 4.976947 1.388386 0.000000 10 C 6.375700 5.117842 2.407273 1.390922 0.000000 11 C 5.280283 4.226207 2.782713 2.409156 1.389378 12 C 3.992101 2.840435 2.418846 2.787860 2.410596 13 C 6.051381 5.837640 5.278191 5.839157 6.237813 14 C 7.184610 7.087222 6.541349 7.078145 7.530667 15 C 7.396739 7.386510 7.233010 7.954856 8.525613 16 C 6.547195 6.537744 6.841474 7.767085 8.411686 17 C 5.281582 5.158715 5.647446 6.659322 7.279345 18 C 1.936777 3.047707 6.490314 7.261850 6.876588 19 O 1.709981 2.973435 6.508937 7.658553 7.785923 20 C 2.820598 2.960272 4.398762 5.246004 5.292221 21 N 2.110409 2.864089 5.106976 5.910461 5.756940 22 C 2.862308 3.700773 6.702597 7.923715 8.236532 23 H 4.428723 3.702346 2.922403 3.626423 3.969629 24 H 5.865624 4.247519 1.084979 2.152273 3.393752 25 H 7.462058 5.953790 2.143669 1.083693 2.150916 26 H 7.358239 6.164816 3.388589 2.147707 1.083849 27 H 5.601905 4.811874 3.866515 3.392143 2.148955 28 H 3.186909 2.386050 3.395094 3.870031 3.397026 29 H 6.197948 5.906922 4.958596 5.288354 5.532071 30 H 8.065913 7.974222 7.150421 7.511457 7.889992 31 H 8.401072 8.446227 8.256469 8.942930 9.527776 32 H 7.035300 7.091753 7.638117 8.643232 9.345516 33 H 4.775756 4.632483 5.612707 6.774610 7.438539 34 H 2.563697 4.000326 7.421214 8.157642 7.704735 35 H 2.524204 3.333902 6.880383 7.702735 7.385442 36 H 2.560456 3.214321 6.132160 6.725134 6.172542 37 H 3.177371 4.026807 6.609206 7.751606 8.034412 38 H 3.240311 3.524543 6.201862 7.501454 7.982551 39 H 3.716798 4.691530 7.772062 9.008938 9.329186 11 12 13 14 15 11 C 0.000000 12 C 1.390531 0.000000 13 C 6.132701 5.618163 0.000000 14 C 7.494056 7.006457 1.389099 0.000000 15 C 8.443084 7.782800 2.404889 1.389230 0.000000 16 C 8.233954 7.381374 2.774917 2.406007 1.390288 17 C 7.020279 6.081912 2.408802 2.783862 2.410602 18 C 5.588131 4.529660 7.642384 8.819397 9.153149 19 O 6.807117 5.480081 6.220790 7.121546 7.014510 20 C 4.515541 3.504713 3.312362 4.527088 5.022073 21 N 4.749527 3.706486 4.342199 5.482614 5.927127 22 C 7.422408 6.103940 5.654725 6.362679 6.031561 23 H 3.717454 3.050546 2.615469 3.990367 4.771459 24 H 3.867643 3.399208 5.304448 6.452295 6.996994 25 H 3.392204 3.871521 6.274443 7.402964 8.285180 26 H 2.147128 3.391874 6.924182 8.159444 9.241228 27 H 1.083803 2.143876 6.751256 8.095467 9.101600 28 H 2.157724 1.082485 5.913758 7.289608 7.995755 29 H 5.475254 5.175178 1.085827 2.147466 3.388572 30 H 7.934450 7.611469 2.145424 1.083855 2.149891 31 H 9.484359 8.856362 3.387310 2.146804 1.084008 32 H 9.151325 8.221788 3.858830 3.388793 2.148607 33 H 7.103808 6.016409 3.382487 3.866358 3.399805 34 H 6.380774 5.398361 8.006235 9.102679 9.410018 35 H 6.143360 5.061008 8.476723 9.656844 9.916761 36 H 4.831202 3.951433 7.683585 8.932379 9.420756 37 H 7.258665 6.028679 4.765813 5.403050 5.102651 38 H 7.308214 5.969239 5.571157 6.292849 5.909017 39 H 8.497816 7.175029 6.471884 7.025304 6.529675 16 17 18 19 20 16 C 0.000000 17 C 1.388985 0.000000 18 C 8.395761 7.151907 0.000000 19 O 5.979530 4.874378 3.188350 0.000000 20 C 4.522910 3.311709 4.330866 3.448018 0.000000 21 N 5.390654 4.229956 3.373728 2.926365 1.154477 22 C 4.882965 3.918379 4.545579 1.395190 3.548702 23 H 4.527271 3.382710 5.855569 5.180810 2.069955 24 H 6.531703 5.401713 7.105197 6.699867 4.799710 25 H 8.178553 7.174508 8.333298 8.601699 6.138985 26 H 9.245137 8.177877 7.731791 8.805152 6.210592 27 H 8.952150 7.760707 5.582492 7.215126 4.997149 28 H 7.520006 6.198332 3.486099 4.802498 3.263157 29 H 3.860710 3.392577 7.611831 6.640483 3.388463 30 H 3.390328 3.867677 9.610530 8.089266 5.328905 31 H 2.149741 3.392759 10.151550 7.920753 6.068274 32 H 1.083928 2.143389 8.911064 6.228963 5.324520 33 H 2.160318 1.082856 6.702147 4.183270 3.374945 34 H 8.694888 7.542189 1.093433 3.442426 4.754418 35 H 9.061491 7.793733 1.095112 3.520890 5.178285 36 H 8.776937 7.505029 1.094457 4.078154 4.433607 37 H 4.059573 3.165968 4.907882 2.075606 2.984529 38 H 4.659692 3.627875 5.037943 2.073860 3.740662 39 H 5.343089 4.592951 5.176007 2.042820 4.568475 21 22 23 24 25 21 N 0.000000 22 C 3.401935 0.000000 23 H 3.116071 5.107040 0.000000 24 H 5.616192 6.709355 3.257293 0.000000 25 H 6.885574 8.771096 4.345977 2.476303 0.000000 26 H 6.651608 9.272059 4.851285 4.288733 2.476765 27 H 5.035994 7.951363 4.478334 4.951436 4.288778 28 H 3.128086 5.613257 3.477785 4.285683 4.953605 29 H 4.370684 6.276496 2.383521 5.155609 5.719713 30 H 6.245376 7.382028 4.671323 7.111287 7.756438 31 H 6.930958 6.868640 5.834503 7.980929 9.214366 32 H 6.102766 4.985913 5.477057 7.243124 9.042046 33 H 4.161496 3.136281 3.704412 5.308402 7.342677 34 H 3.666027 4.775810 6.478205 8.047526 9.234950 35 H 4.310659 4.899407 6.592460 7.429908 8.752435 36 H 3.540016 5.367517 5.712831 6.877021 7.805356 37 H 2.974605 1.100872 4.590314 6.649461 8.576739 38 H 3.860244 1.098521 4.907236 6.058623 8.277016 39 H 4.346292 1.095078 6.158856 7.735319 9.845016 26 27 28 29 30 26 H 0.000000 27 H 2.475502 0.000000 28 H 4.293221 2.483211 0.000000 29 H 6.116302 6.020931 5.544074 0.000000 30 H 8.398755 8.469261 7.938595 2.469477 0.000000 31 H 10.205173 10.129147 9.071160 4.283404 2.476554 32 H 10.211362 9.889738 8.315638 4.944605 4.286898 33 H 8.410626 7.875376 6.054518 4.275867 4.950069 34 H 8.516532 6.268922 4.335705 7.992705 9.859325 35 H 8.253530 6.179460 4.074447 8.491166 10.493754 36 H 6.947176 4.687095 2.877067 7.500144 9.649903 37 H 9.030104 7.769559 5.599346 5.421334 6.394347 38 H 9.044805 7.962785 5.633878 6.237059 7.355250 39 H 10.364611 8.998959 6.641417 7.165995 8.037536 31 32 33 34 35 31 H 0.000000 32 H 2.477161 0.000000 33 H 4.298165 2.488849 0.000000 34 H 10.360160 9.181869 7.139353 0.000000 35 H 10.917660 9.503093 7.225393 1.762720 0.000000 36 H 10.445118 9.394685 7.160687 1.768216 1.760163 37 H 5.937483 4.271305 2.615204 5.062153 5.462392 38 H 6.764978 4.716848 2.662271 5.461192 5.282394 39 H 7.253907 5.247710 3.797557 5.252997 5.430436 36 37 38 39 36 H 0.000000 37 H 5.610825 0.000000 38 H 5.785706 1.772347 0.000000 39 H 6.100782 1.770734 1.776714 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882782 0.2200115 0.1467802 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.5207195011 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.4895482952 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46417713 A.U. after 7 cycles Convg = 0.7083D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14334644D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000255804 0.000022299 -0.000229534 2 16 0.000101301 -0.000470857 -0.000598408 3 7 0.000033689 -0.000989235 -0.000546689 4 6 0.000151336 -0.000135125 -0.000077581 5 6 0.000116225 0.000264501 0.000505047 6 13 0.000172407 -0.000050270 -0.000251306 7 8 -0.000136830 -0.000232763 0.000063668 8 6 -0.000097116 0.000002675 -0.000031930 9 6 -0.000265309 -0.000012888 0.000050412 10 6 -0.000099661 0.000018111 -0.000050883 11 6 0.000273449 0.000055219 -0.000262185 12 6 0.000454659 0.000084301 -0.000363292 13 6 0.000038985 0.000489716 0.000710024 14 6 0.000026802 0.000179607 0.000210450 15 6 0.000124330 -0.000249671 -0.000338493 16 6 0.000216326 0.000038398 0.000022077 17 6 0.000213365 0.000334098 0.000505506 18 6 -0.000592000 -0.000105653 0.001171120 19 8 -0.000209732 -0.000060672 0.000447521 20 6 0.000060876 0.000236039 -0.000677801 21 7 -0.000721821 0.000599655 -0.000517499 22 6 0.000035077 -0.000030152 -0.000139749 23 1 0.000005521 -0.000005807 0.000025449 24 1 -0.000027211 0.000002200 0.000008162 25 1 -0.000048538 -0.000003231 0.000019355 26 1 -0.000024152 -0.000000200 0.000003526 27 1 0.000034415 0.000004081 -0.000029489 28 1 0.000054504 0.000011595 -0.000045849 29 1 -0.000003161 0.000058852 0.000088913 30 1 -0.000006790 0.000014486 0.000012394 31 1 0.000007613 -0.000063884 -0.000085002 32 1 0.000027951 -0.000007823 -0.000016505 33 1 0.000028099 0.000032290 0.000054459 34 1 -0.000141760 -0.000029056 0.000101334 35 1 0.000009181 0.000013842 0.000184383 36 1 -0.000088900 -0.000010582 0.000152304 37 1 -0.000035391 0.000044063 -0.000010334 38 1 0.000027391 -0.000045518 0.000012601 39 1 0.000029064 -0.000002640 -0.000076174 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171120 RMS 0.000268448 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001062 Magnitude of corrector gradient = 0.0028433666 Magnitude of analytic gradient = 0.0029037086 Magnitude of difference = 0.0001152075 Angle between gradients (degrees)= 1.9570 Pt 22 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.896065 -1.381774 -0.635086 2 16 0 1.090394 0.007004 -1.492498 3 7 0 -0.456107 -0.135009 -1.170646 4 6 0 -0.893748 -0.564413 0.143018 5 6 0 -2.404036 -0.719262 0.202541 6 13 0 1.329513 2.557123 0.376818 7 8 0 1.808265 1.200033 -0.707506 8 6 0 1.697759 -2.643030 -1.186892 9 6 0 2.230122 -3.756237 -0.550522 10 6 0 2.938531 -3.606633 0.637093 11 6 0 3.124500 -2.342716 1.183262 12 6 0 2.609426 -1.220419 0.543939 13 6 0 -2.967523 -1.646961 1.072211 14 6 0 -4.348044 -1.776686 1.155693 15 6 0 -5.167541 -0.978969 0.366985 16 6 0 -4.603402 -0.064408 -0.515186 17 6 0 -3.223271 0.065409 -0.602543 18 6 0 2.904858 3.240507 1.272557 19 8 0 0.114982 3.597169 -0.229136 20 6 0 -0.413427 0.462050 1.104034 21 7 0 0.145400 1.330061 1.620820 22 6 0 -1.168652 3.399019 -0.738609 23 1 0 -0.426512 -1.507575 0.467918 24 1 0 1.132590 -2.752921 -2.106505 25 1 0 2.090316 -4.740445 -0.982002 26 1 0 3.351559 -4.477229 1.133274 27 1 0 3.678737 -2.224967 2.107158 28 1 0 2.771962 -0.227548 0.943386 29 1 0 -2.327191 -2.273221 1.686057 30 1 0 -4.781603 -2.502065 1.834367 31 1 0 -6.245028 -1.077120 0.433935 32 1 0 -5.240555 0.550147 -1.140688 33 1 0 -2.765371 0.758455 -1.297231 34 1 0 2.661447 3.960741 2.058464 35 1 0 3.545752 3.753464 0.547756 36 1 0 3.504743 2.443358 1.722596 37 1 0 -1.808301 2.840362 -0.038134 38 1 0 -1.153893 2.841870 -1.685241 39 1 0 -1.646500 4.367572 -0.919593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.820156 0.000000 3 N 2.715504 1.586008 0.000000 4 C 3.009416 2.634056 1.449700 0.000000 5 C 4.430735 3.951159 2.453859 1.519372 0.000000 6 Al 4.106074 3.170903 3.581990 3.839470 4.970358 7 O 2.584314 1.598396 2.669123 3.337295 4.717559 8 C 1.390892 2.735867 3.305991 3.578438 4.738790 9 C 2.399338 4.043301 4.551228 4.519657 5.591577 10 C 2.766798 4.583573 5.181087 4.917884 6.088413 11 C 2.395590 4.101033 4.820333 4.515616 5.844838 12 C 1.387450 2.821542 3.676331 3.586545 5.050000 13 C 5.161364 5.077403 3.691019 2.517112 1.390852 14 C 6.507822 6.306431 4.822254 3.798326 2.409525 15 C 7.145693 6.602391 5.027344 4.299689 2.780548 16 C 6.632715 5.777504 4.199366 3.800628 2.404409 17 C 5.320057 4.404900 2.831980 2.525711 1.391049 18 C 5.101200 4.625295 5.353451 5.493877 6.708879 19 O 5.303483 3.928970 3.891239 4.298232 5.016311 20 C 3.428992 3.034885 2.352121 1.485896 2.484092 21 N 3.938019 3.512300 3.209443 2.617778 3.565230 22 C 5.679717 4.144563 3.630940 4.069598 4.401383 23 H 2.574259 2.904856 2.137688 1.101556 2.145335 24 H 2.151282 2.827715 3.202070 3.735769 4.687770 25 H 3.382123 4.878394 5.265919 5.254480 6.145914 26 H 3.850636 5.667089 6.217817 5.857761 6.936530 27 H 3.377692 4.963743 5.675286 5.246228 6.549415 28 H 2.142663 2.969212 3.859809 3.767160 5.251818 29 H 4.900844 5.194470 4.029101 2.712149 2.149770 30 H 7.207254 7.200265 5.774338 4.661607 3.390291 31 H 8.216630 7.661258 6.080613 5.383651 3.864560 32 H 7.410756 6.363937 4.833351 4.667427 3.385485 33 H 5.171847 3.933157 2.479314 2.706892 2.136241 34 H 6.031873 5.541622 6.076303 6.065094 7.141848 35 H 5.521888 4.922132 5.838493 6.206209 7.451472 36 H 4.772645 4.701248 5.541404 5.557740 6.872147 37 H 5.648461 4.306452 3.458879 3.530115 3.617146 38 H 5.314531 3.620834 3.100568 3.874657 4.219981 39 H 6.759119 5.180092 4.664042 5.101004 5.263927 6 7 8 9 10 6 Al 0.000000 7 O 1.801848 0.000000 8 C 5.442645 3.874423 0.000000 9 C 6.444344 4.976668 1.388383 0.000000 10 C 6.375623 5.117566 2.407273 1.390918 0.000000 11 C 5.280224 4.225938 2.782698 2.409141 1.389378 12 C 3.991984 2.840170 2.418828 2.787846 2.410602 13 C 6.051645 5.837887 5.278310 5.839333 6.237878 14 C 7.184928 7.087489 6.541405 7.078280 7.530725 15 C 7.397009 7.386775 7.232978 7.954901 8.525607 16 C 6.547334 6.537988 6.841427 7.767104 8.411651 17 C 5.281631 5.158948 5.647446 6.659368 7.279313 18 C 1.936770 3.047409 6.490145 7.261771 6.876647 19 O 1.709959 2.973602 6.508653 7.658309 7.785727 20 C 2.820640 2.960104 4.398519 5.245937 5.292244 21 N 2.110769 2.864111 5.106713 5.910264 5.756757 22 C 2.862480 3.701154 6.702509 7.923681 8.236545 23 H 4.428735 3.702296 2.922359 3.626486 3.969657 24 H 5.865342 4.247303 1.084980 2.152279 3.393756 25 H 7.461884 5.953502 2.143649 1.083691 2.150922 26 H 7.358193 6.164538 3.388585 2.147700 1.083847 27 H 5.601903 4.811614 3.866499 3.392129 2.148953 28 H 3.186856 2.385822 3.395077 3.870012 3.397024 29 H 6.198210 5.907168 4.958912 5.288735 5.532282 30 H 8.066323 7.974523 7.150526 7.511653 7.890122 31 H 8.401467 8.446528 8.256332 8.942873 9.527721 32 H 7.035379 7.091958 7.637979 8.643162 9.345415 33 H 4.775533 4.632592 5.612646 6.774582 7.438420 34 H 2.563616 4.000002 7.420972 8.157487 7.704688 35 H 2.524316 3.333849 6.880350 7.702772 7.385643 36 H 2.560408 3.213921 6.132018 6.725080 6.172625 37 H 3.177780 4.027194 6.609061 7.751549 8.034432 38 H 3.240442 3.525049 6.201967 7.501611 7.982754 39 H 3.716861 4.691874 7.772004 9.008922 9.329186 11 12 13 14 15 11 C 0.000000 12 C 1.390535 0.000000 13 C 6.132630 5.618128 0.000000 14 C 7.494002 7.006429 1.389113 0.000000 15 C 8.442989 7.782725 2.404919 1.389240 0.000000 16 C 8.233826 7.381260 2.774960 2.406022 1.390288 17 C 7.020141 6.081787 2.408821 2.783850 2.410579 18 C 5.588255 4.529683 7.642797 8.819891 9.153560 19 O 6.806931 5.479877 6.220630 7.121423 7.014374 20 C 4.515520 3.504576 3.312453 4.527231 5.022088 21 N 4.749294 3.706218 4.342110 5.482632 5.927146 22 C 7.422417 6.103934 5.654814 6.362769 6.031602 23 H 3.717374 3.050435 2.615594 3.990472 4.771474 24 H 3.867628 3.399185 5.304555 6.452311 6.996907 25 H 3.392198 3.871505 6.274645 7.403113 8.285225 26 H 2.147137 3.391885 6.924228 8.159492 9.241216 27 H 1.083803 2.143875 6.751147 8.095397 9.101503 28 H 2.157721 1.082483 5.913799 7.289677 7.995785 29 H 5.475269 5.175230 1.085833 2.147482 3.388602 30 H 7.934470 7.611513 2.145454 1.083858 2.149879 31 H 9.484265 8.856296 3.387352 2.146829 1.084018 32 H 9.151150 8.221622 3.858870 3.388819 2.148628 33 H 7.103569 6.016168 3.382476 3.866345 3.399805 34 H 6.380750 5.398233 8.006518 9.103078 9.410360 35 H 6.143674 5.061248 8.477169 9.657337 9.917160 36 H 4.831353 3.951467 7.684005 8.932884 9.421173 37 H 7.258694 6.028687 4.765787 5.403022 5.102538 38 H 7.308412 5.969422 5.571571 6.293216 5.909299 39 H 8.497788 7.174989 6.472016 7.025458 6.529817 16 17 18 19 20 16 C 0.000000 17 C 1.388973 0.000000 18 C 8.395979 7.152008 0.000000 19 O 5.979308 4.874084 3.188370 0.000000 20 C 4.522712 3.311337 4.331194 3.447540 0.000000 21 N 5.390565 4.229732 3.374271 2.926268 1.154469 22 C 4.882904 3.918281 4.545702 1.395186 3.548448 23 H 4.527211 3.382607 5.855746 5.180494 2.069841 24 H 6.531616 5.401705 7.104940 6.699529 4.799351 25 H 8.178576 7.174569 8.333193 8.601428 6.138912 26 H 9.245097 8.177837 7.731907 8.804970 6.210673 27 H 8.952014 7.760543 5.582728 7.214977 4.997212 28 H 7.519977 6.198270 3.486176 4.802376 3.263137 29 H 3.860760 3.392615 7.612260 6.640305 3.388650 30 H 3.390329 3.867668 9.611163 8.089206 5.329196 31 H 2.149733 3.392738 10.152123 7.920756 6.068414 32 H 1.083925 2.143363 8.911203 6.228728 5.324256 33 H 2.160337 1.082855 6.701932 4.182769 3.374251 34 H 8.695030 7.542180 1.093451 3.442351 4.754643 35 H 9.061717 7.793883 1.095083 3.521104 5.178605 36 H 8.777163 7.505137 1.094460 4.078115 4.433989 37 H 4.059293 3.165606 4.908350 2.075634 2.984391 38 H 4.659893 3.628126 5.037950 2.073827 3.740573 39 H 5.343151 4.592965 5.175970 2.042809 4.568220 21 22 23 24 25 21 N 0.000000 22 C 3.402091 0.000000 23 H 3.115838 5.106970 0.000000 24 H 5.615892 6.709189 3.257198 0.000000 25 H 6.885378 8.771031 4.346049 2.476288 0.000000 26 H 6.651450 9.272084 4.851326 4.288733 2.476773 27 H 5.035795 7.951402 4.478262 4.951420 4.288778 28 H 3.127922 5.613336 3.477755 4.285661 4.953584 29 H 4.370538 6.276585 2.383832 5.155940 5.720149 30 H 6.245491 7.382169 4.671511 7.111335 7.756646 31 H 6.931146 6.868789 5.834515 7.980688 9.214271 32 H 6.102680 4.985793 5.476937 7.242930 9.041970 33 H 4.161050 3.135944 3.704173 5.308369 7.342681 34 H 3.666402 4.775857 6.478257 8.047213 9.234785 35 H 4.311235 4.899590 6.592707 7.429771 8.752425 36 H 3.540477 5.367629 5.713043 6.876805 7.805285 37 H 2.974909 1.100869 4.590206 6.649197 8.576639 38 H 3.860539 1.098518 4.907428 6.058643 8.277134 39 H 4.346386 1.095074 6.158807 7.735213 9.844981 26 27 28 29 30 26 H 0.000000 27 H 2.475516 0.000000 28 H 4.293225 2.483202 0.000000 29 H 6.116487 6.020866 5.544159 0.000000 30 H 8.398877 8.469272 7.938742 2.469516 0.000000 31 H 10.205111 10.129084 9.071241 4.283446 2.476547 32 H 10.211260 9.889567 8.315564 4.944652 4.286909 33 H 8.410503 7.875100 6.054306 4.275870 4.950059 34 H 8.516547 6.268990 4.335594 7.992964 9.859873 35 H 8.253778 6.179891 4.074767 8.491650 10.494373 36 H 6.947323 4.687368 2.877130 7.500593 9.650556 37 H 9.030143 7.769648 5.599488 5.421329 6.394397 38 H 9.045017 7.963005 5.634123 6.237502 7.355649 39 H 10.364620 8.998941 6.641432 7.166092 8.037729 31 32 33 34 35 31 H 0.000000 32 H 2.477176 0.000000 33 H 4.298172 2.488862 0.000000 34 H 10.360716 9.181959 7.139025 0.000000 35 H 10.918190 9.503225 7.225256 1.762725 0.000000 36 H 10.445690 9.394833 7.160487 1.768165 1.760202 37 H 5.937513 4.270957 2.614507 5.062571 5.462867 38 H 6.765283 4.716921 2.662336 5.461136 5.282418 39 H 7.254183 5.247747 3.797395 5.252879 5.430444 36 37 38 39 36 H 0.000000 37 H 5.611258 0.000000 38 H 5.785763 1.772347 0.000000 39 H 6.100743 1.770740 1.776694 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882901 0.2200076 0.1467787 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.5252083275 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.4940370945 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46417617 A.U. after 7 cycles Convg = 0.5919D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14348293D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000258440 0.000014903 -0.000233441 2 16 0.000118628 -0.000514443 -0.000614530 3 7 0.000048279 -0.000974861 -0.000513134 4 6 0.000159803 -0.000139024 -0.000072693 5 6 0.000121854 0.000257315 0.000482283 6 13 0.000156262 -0.000039019 -0.000229233 7 8 -0.000177520 -0.000226481 0.000041033 8 6 -0.000098878 -0.000003734 -0.000036330 9 6 -0.000275516 -0.000017729 0.000052211 10 6 -0.000105335 0.000018551 -0.000051698 11 6 0.000278921 0.000059867 -0.000268553 12 6 0.000458032 0.000085383 -0.000370185 13 6 0.000037620 0.000501525 0.000705856 14 6 0.000031205 0.000188004 0.000210379 15 6 0.000121772 -0.000265393 -0.000355003 16 6 0.000211989 0.000040145 0.000022942 17 6 0.000203838 0.000338187 0.000500616 18 6 -0.000614883 -0.000104470 0.001216731 19 8 -0.000206763 -0.000057564 0.000442321 20 6 0.000069096 0.000224337 -0.000619210 21 7 -0.000702914 0.000631881 -0.000532081 22 6 0.000043566 -0.000031470 -0.000148199 23 1 0.000005118 -0.000005176 0.000021585 24 1 -0.000024525 -0.000000572 0.000007135 25 1 -0.000045474 -0.000005810 0.000019607 26 1 -0.000021679 -0.000000197 0.000004275 27 1 0.000033073 0.000004628 -0.000028123 28 1 0.000048532 0.000010222 -0.000043691 29 1 -0.000002511 0.000055975 0.000076181 30 1 -0.000002577 0.000015881 0.000013538 31 1 0.000013982 -0.000056108 -0.000073885 32 1 0.000022594 -0.000006222 -0.000013142 33 1 0.000020708 0.000028782 0.000044826 34 1 -0.000136076 -0.000028902 0.000092425 35 1 0.000015077 0.000015851 0.000171984 36 1 -0.000085010 -0.000010296 0.000143737 37 1 -0.000029686 0.000044031 -0.000004874 38 1 0.000024152 -0.000046855 0.000012314 39 1 0.000026807 -0.000001143 -0.000073974 ------------------------------------------------------------------- Cartesian Forces: Max 0.001216731 RMS 0.000269704 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000930 Magnitude of corrector gradient = 0.0029338879 Magnitude of analytic gradient = 0.0029172936 Magnitude of difference = 0.0000832213 Angle between gradients (degrees)= 1.5972 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0002273126 Current lowest Hessian eigenvalue = 0.0000243993 Pt 22 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.896065 -1.381800 -0.635098 2 16 0 1.090401 0.006975 -1.492499 3 7 0 -0.456080 -0.134932 -1.170546 4 6 0 -0.893733 -0.564409 0.143056 5 6 0 -2.404029 -0.719271 0.202467 6 13 0 1.329484 2.557134 0.376850 7 8 0 1.808194 1.200065 -0.707566 8 6 0 1.697757 -2.643060 -1.186900 9 6 0 2.230104 -3.756261 -0.550506 10 6 0 2.938526 -3.606634 0.637099 11 6 0 3.124511 -2.342711 1.183249 12 6 0 2.609419 -1.220425 0.543923 13 6 0 -2.967510 -1.646955 1.072149 14 6 0 -4.348023 -1.776675 1.155686 15 6 0 -5.167544 -0.978975 0.366991 16 6 0 -4.603427 -0.064413 -0.515193 17 6 0 -3.223295 0.065395 -0.602605 18 6 0 2.904809 3.240508 1.272644 19 8 0 0.115007 3.597200 -0.229181 20 6 0 -0.413405 0.462013 1.104195 21 7 0 0.145467 1.330096 1.620818 22 6 0 -1.168635 3.399013 -0.738620 23 1 0 -0.426518 -1.507597 0.467907 24 1 0 1.132604 -2.752965 -2.106521 25 1 0 2.090299 -4.740481 -0.981961 26 1 0 3.351562 -4.477221 1.133290 27 1 0 3.678759 -2.224952 2.107138 28 1 0 2.771929 -0.227549 0.943369 29 1 0 -2.327157 -2.273222 1.685962 30 1 0 -4.781547 -2.502030 1.834407 31 1 0 -6.245023 -1.077074 0.434036 32 1 0 -5.240608 0.550160 -1.140649 33 1 0 -2.765441 0.758434 -1.297330 34 1 0 2.661340 3.960753 2.058518 35 1 0 3.545776 3.753452 0.547888 36 1 0 3.504652 2.443355 1.722731 37 1 0 -1.808279 2.840479 -0.038040 38 1 0 -1.153911 2.841717 -1.685167 39 1 0 -1.646463 4.367555 -0.919733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.820145 0.000000 3 N 2.715505 1.585999 0.000000 4 C 3.009422 2.634067 1.449669 0.000000 5 C 4.430719 3.951125 2.453798 1.519377 0.000000 6 Al 4.106123 3.170952 3.581883 3.839451 4.970348 7 O 2.584376 1.598378 2.668989 3.337265 4.717504 8 C 1.390895 2.735866 3.306054 3.578462 4.738772 9 C 2.399334 4.043293 4.551270 4.519657 5.591554 10 C 2.766785 4.583550 5.181085 4.917867 6.088404 11 C 2.395583 4.101007 4.820297 4.515600 5.844848 12 C 1.387447 2.821515 3.676273 3.586520 5.049992 13 C 5.161333 5.077357 3.690959 2.517076 1.390847 14 C 6.507801 6.306406 4.822230 3.798307 2.409532 15 C 7.145699 6.602399 5.027357 4.299706 2.780562 16 C 6.632743 5.777535 4.199399 3.800674 2.404418 17 C 5.320082 4.404918 2.831991 2.525773 1.391057 18 C 5.101252 4.625347 5.353348 5.493840 6.708866 19 O 5.303524 3.929005 3.891158 4.298268 5.016351 20 C 3.429057 3.035014 2.352150 1.485949 2.484176 21 N 3.938036 3.512306 3.209342 2.617798 3.565327 22 C 5.679725 4.144575 3.630848 4.069600 4.401375 23 H 2.574264 2.904852 2.137665 1.101554 2.145337 24 H 2.151291 2.827733 3.202197 3.735828 4.687762 25 H 3.382127 4.878400 5.265994 5.254492 6.145892 26 H 3.850624 5.667066 6.217819 5.857746 6.936530 27 H 3.377686 4.963716 5.675234 5.246208 6.549439 28 H 2.142659 2.969173 3.859695 3.767101 5.251787 29 H 4.900771 5.194383 4.029001 2.712066 2.149751 30 H 7.207210 7.200222 5.774303 4.661560 3.390288 31 H 8.216642 7.661275 6.080640 5.383661 3.864567 32 H 7.410813 6.364002 4.833421 4.667493 3.385498 33 H 5.171923 3.933230 2.479380 2.707013 2.136264 34 H 6.031922 5.541655 6.076166 6.065033 7.141814 35 H 5.521939 4.922208 5.838440 6.206211 7.451493 36 H 4.772706 4.701305 5.541300 5.557680 6.872112 37 H 5.648564 4.306569 3.458913 3.530220 3.617261 38 H 5.314422 3.620748 3.100361 3.874504 4.219786 39 H 6.759112 5.180072 4.663936 5.101019 5.263937 6 7 8 9 10 6 Al 0.000000 7 O 1.801876 0.000000 8 C 5.442698 3.874477 0.000000 9 C 6.444382 4.976731 1.388383 0.000000 10 C 6.375640 5.117629 2.407271 1.390919 0.000000 11 C 5.280235 4.226006 2.782704 2.409148 1.389378 12 C 3.992005 2.840240 2.418836 2.787852 2.410599 13 C 6.051608 5.837830 5.278281 5.839296 6.237858 14 C 7.184886 7.087433 6.541391 7.078249 7.530703 15 C 7.396995 7.386732 7.232988 7.954892 8.525603 16 C 6.547342 6.537951 6.841457 7.767119 8.411668 17 C 5.281656 5.158913 5.647468 6.659380 7.279334 18 C 1.936775 3.047491 6.490201 7.261810 6.876657 19 O 1.709961 2.973548 6.508700 7.658347 7.785751 20 C 2.820678 2.960186 4.398591 5.245952 5.292212 21 N 2.110681 2.864077 5.106746 5.910278 5.756751 22 C 2.862452 3.701061 6.702523 7.923684 8.236533 23 H 4.428755 3.702311 2.922363 3.626471 3.969647 24 H 5.865411 4.247346 1.084980 2.152276 3.393753 25 H 7.461930 5.953568 2.143656 1.083692 2.150920 26 H 7.358203 6.164602 3.388584 2.147701 1.083848 27 H 5.601904 4.811684 3.866506 3.392135 2.148954 28 H 3.186856 2.385886 3.395082 3.870019 3.397024 29 H 6.198156 5.907100 4.958836 5.288651 5.532226 30 H 8.066246 7.974449 7.150495 7.511602 7.890072 31 H 8.401422 8.446474 8.256361 8.942882 9.527722 32 H 7.035400 7.091935 7.638043 8.643209 9.345456 33 H 4.775627 4.632602 5.612709 6.774636 7.438486 34 H 2.563590 4.000059 7.421023 8.157529 7.704714 35 H 2.524357 3.333937 6.880409 7.702808 7.385633 36 H 2.560410 3.214044 6.132083 6.725126 6.172638 37 H 3.177731 4.027170 6.609188 7.751654 8.034503 38 H 3.240393 3.524882 6.201859 7.501488 7.982618 39 H 3.716855 4.691766 7.771995 9.008911 9.329177 11 12 13 14 15 11 C 0.000000 12 C 1.390533 0.000000 13 C 6.132629 5.618104 0.000000 14 C 7.493993 7.006403 1.389109 0.000000 15 C 8.442998 7.782721 2.404910 1.389237 0.000000 16 C 8.233856 7.381277 2.774945 2.406015 1.390287 17 C 7.020178 6.081811 2.408811 2.783851 2.410587 18 C 5.588255 4.529703 7.642750 8.819829 9.153530 19 O 6.806953 5.479899 6.220654 7.121449 7.014423 20 C 4.515482 3.504564 3.312435 4.527207 5.022126 21 N 4.749282 3.706200 4.342177 5.482685 5.927223 22 C 7.422404 6.103919 5.654788 6.362755 6.031619 23 H 3.717383 3.050436 2.615563 3.990445 4.771473 24 H 3.867634 3.399194 5.304539 6.452318 6.996939 25 H 3.392202 3.871512 6.274608 7.403086 8.285220 26 H 2.147134 3.391880 6.924220 8.159477 9.241217 27 H 1.083803 2.143875 6.751161 8.095397 9.101518 28 H 2.157722 1.082483 5.913751 7.289622 7.995753 29 H 5.475239 5.175173 1.085830 2.147476 3.388592 30 H 7.934428 7.611455 2.145442 1.083856 2.149884 31 H 9.484267 8.856284 3.387336 2.146818 1.084011 32 H 9.151198 8.221659 3.858856 3.388809 2.148621 33 H 7.103655 6.016247 3.382479 3.866347 3.399802 34 H 6.380774 5.398268 8.006452 9.102987 9.410292 35 H 6.143643 5.061248 8.477154 9.657318 9.917183 36 H 4.831353 3.951495 7.683930 8.932789 9.421112 37 H 7.258748 6.028738 4.765858 5.403091 5.102640 38 H 7.308282 5.969296 5.571365 6.293039 5.909170 39 H 8.497787 7.174980 6.472023 7.025479 6.529858 16 17 18 19 20 16 C 0.000000 17 C 1.388976 0.000000 18 C 8.395980 7.152032 0.000000 19 O 5.979367 4.874151 3.188370 0.000000 20 C 4.522812 3.311488 4.331161 3.447681 0.000000 21 N 5.390658 4.229851 3.374147 2.926292 1.154472 22 C 4.882933 3.918308 4.545685 1.395185 3.548564 23 H 4.527233 3.382642 5.855753 5.180553 2.069879 24 H 6.531668 5.401738 7.105011 6.699589 4.799471 25 H 8.178597 7.174583 8.333238 8.601475 6.138935 26 H 9.245119 8.177863 7.731905 8.804992 6.210625 27 H 8.952047 7.760589 5.582708 7.214996 4.997147 28 H 7.519966 6.198271 3.486187 4.802376 3.263083 29 H 3.860741 3.392600 7.612195 6.640315 3.388570 30 H 3.390328 3.867667 9.611056 8.089205 5.329112 31 H 2.149733 3.392742 10.152054 7.920774 6.068416 32 H 1.083926 2.143371 8.911216 6.228790 5.324376 33 H 2.160327 1.082856 6.702029 4.182883 3.374501 34 H 8.694987 7.542170 1.093448 3.442318 4.754574 35 H 9.061774 7.793954 1.095090 3.521140 5.178625 36 H 8.777139 7.505143 1.094460 4.078115 4.433901 37 H 4.059424 3.165769 4.908270 2.075618 2.984539 38 H 4.659785 3.627982 5.037945 2.073837 3.740571 39 H 5.343185 4.592989 5.175986 2.042813 4.568366 21 22 23 24 25 21 N 0.000000 22 C 3.402092 0.000000 23 H 3.115906 5.106982 0.000000 24 H 5.615949 6.709224 3.257220 0.000000 25 H 6.885400 8.771045 4.346035 2.476295 0.000000 26 H 6.651441 9.272071 4.851318 4.288731 2.476768 27 H 5.035774 7.951386 4.478278 4.951427 4.288779 28 H 3.127858 5.613295 3.477736 4.285667 4.953592 29 H 4.370585 6.276545 2.383751 5.155873 5.720062 30 H 6.245501 7.382135 4.671456 7.111334 7.756601 31 H 6.931182 6.868783 5.834509 7.980753 9.214293 32 H 6.102770 4.985835 5.476977 7.243022 9.042028 33 H 4.161222 3.136017 3.704257 5.308434 7.342734 34 H 3.666273 4.775798 6.478253 8.047273 9.234830 35 H 4.311141 4.899633 6.592735 7.429855 8.752471 36 H 3.540319 5.367602 5.713029 6.876884 7.805335 37 H 2.974927 1.100871 4.590317 6.649362 8.576762 38 H 3.860429 1.098520 4.907276 6.058560 8.277023 39 H 4.346443 1.095077 6.158833 7.735210 9.844977 26 27 28 29 30 26 H 0.000000 27 H 2.475511 0.000000 28 H 4.293222 2.483207 0.000000 29 H 6.116446 6.020859 5.544087 0.000000 30 H 8.398834 8.469235 7.938653 2.469498 0.000000 31 H 10.205116 10.129084 9.071192 4.283429 2.476550 32 H 10.211305 9.889614 8.315570 4.944634 4.286906 33 H 8.410573 7.875196 6.054367 4.275870 4.950060 34 H 8.516564 6.269007 4.335627 7.992893 9.859735 35 H 8.253750 6.179826 4.074753 8.491605 10.494308 36 H 6.947320 4.687341 2.877155 7.500496 9.650410 37 H 9.030211 7.769682 5.599488 5.421379 6.394434 38 H 9.044879 7.962876 5.633987 6.237276 7.355459 39 H 10.364614 8.998949 6.641409 7.166094 8.037738 31 32 33 34 35 31 H 0.000000 32 H 2.477170 0.000000 33 H 4.298163 2.488850 0.000000 34 H 10.360596 9.181916 7.139084 0.000000 35 H 10.918181 9.503303 7.225401 1.762727 0.000000 36 H 10.445589 9.394823 7.160573 1.768170 1.760200 37 H 5.937573 4.271087 2.614742 5.062417 5.462851 38 H 6.765158 4.716865 2.662238 5.461095 5.282504 39 H 7.254200 5.247778 3.797425 5.252869 5.430505 36 37 38 39 36 H 0.000000 37 H 5.611173 0.000000 38 H 5.785730 1.772350 0.000000 39 H 6.100750 1.770742 1.776705 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882873 0.2200081 0.1467787 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.5237993836 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.4926281507 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46417584 A.U. after 6 cycles Convg = 0.4681D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14345018D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000258353 0.000016913 -0.000233652 2 16 0.000110307 -0.000499628 -0.000609188 3 7 0.000042870 -0.000981279 -0.000524498 4 6 0.000156841 -0.000136966 -0.000071982 5 6 0.000119351 0.000263787 0.000492915 6 13 0.000161263 -0.000043099 -0.000237545 7 8 -0.000162694 -0.000227177 0.000046714 8 6 -0.000098626 -0.000002887 -0.000034709 9 6 -0.000272997 -0.000017405 0.000053101 10 6 -0.000103617 0.000017920 -0.000050748 11 6 0.000277847 0.000057965 -0.000267235 12 6 0.000457939 0.000084502 -0.000369416 13 6 0.000039105 0.000498512 0.000706780 14 6 0.000030646 0.000184557 0.000209671 15 6 0.000124932 -0.000258763 -0.000348306 16 6 0.000213510 0.000037786 0.000021205 17 6 0.000208108 0.000336699 0.000501180 18 6 -0.000611469 -0.000105126 0.001209163 19 8 -0.000206798 -0.000056219 0.000443414 20 6 0.000066678 0.000228894 -0.000642066 21 7 -0.000709478 0.000621987 -0.000526271 22 6 0.000040659 -0.000031692 -0.000145418 23 1 0.000005132 -0.000005743 0.000023015 24 1 -0.000025097 0.000000426 0.000007305 25 1 -0.000045914 -0.000004625 0.000019263 26 1 -0.000022308 -0.000000187 0.000003941 27 1 0.000032972 0.000004370 -0.000028217 28 1 0.000050330 0.000010581 -0.000043770 29 1 -0.000002349 0.000055519 0.000079817 30 1 -0.000004293 0.000014786 0.000012749 31 1 0.000009514 -0.000058072 -0.000076585 32 1 0.000024271 -0.000006863 -0.000014492 33 1 0.000023582 0.000029532 0.000047528 34 1 -0.000135635 -0.000027918 0.000095004 35 1 0.000011042 0.000013864 0.000174298 36 1 -0.000085450 -0.000010056 0.000145246 37 1 -0.000031333 0.000044032 -0.000007102 38 1 0.000024950 -0.000046217 0.000013197 39 1 0.000027853 -0.000002711 -0.000074308 ------------------------------------------------------------------- Cartesian Forces: Max 0.001209163 RMS 0.000269746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000035 Magnitude of corrector gradient = 0.0029073805 Magnitude of analytic gradient = 0.0029177458 Magnitude of difference = 0.0000236661 Angle between gradients (degrees)= 0.4185 Pt 22 Step number 5 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16922 NET REACTION COORDINATE UP TO THIS POINT = 3.75848 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.898297 -1.381618 -0.637097 2 16 0 1.090761 0.005391 -1.494491 3 7 0 -0.455789 -0.142305 -1.174585 4 6 0 -0.892380 -0.565591 0.142360 5 6 0 -2.402985 -0.717037 0.206782 6 13 0 1.330129 2.556953 0.375906 7 8 0 1.807217 1.198538 -0.707158 8 6 0 1.696894 -2.643037 -1.187176 9 6 0 2.227758 -3.756372 -0.550063 10 6 0 2.937645 -3.606468 0.636647 11 6 0 3.126931 -2.342207 1.180938 12 6 0 2.613418 -1.219675 0.540734 13 6 0 -2.967199 -1.642663 1.078345 14 6 0 -4.347789 -1.775055 1.157543 15 6 0 -5.166446 -0.981184 0.363996 16 6 0 -4.601539 -0.064060 -0.514975 17 6 0 -3.221472 0.068296 -0.598195 18 6 0 2.899568 3.239559 1.283019 19 8 0 0.113630 3.596791 -0.226260 20 6 0 -0.412863 0.464038 1.098451 21 7 0 0.140077 1.334652 1.616900 22 6 0 -1.168301 3.398753 -0.739870 23 1 0 -0.425941 -1.508069 0.470286 24 1 0 1.129939 -2.752852 -2.105692 25 1 0 2.085534 -4.740917 -0.979997 26 1 0 3.349256 -4.477251 1.133686 27 1 0 3.682217 -2.224513 2.104215 28 1 0 2.777150 -0.226413 0.938792 29 1 0 -2.327500 -2.267396 1.694397 30 1 0 -4.782053 -2.500470 1.835730 31 1 0 -6.243910 -1.083140 0.425961 32 1 0 -5.238012 0.549462 -1.142182 33 1 0 -2.762941 0.761534 -1.292261 34 1 0 2.647275 3.957696 2.068215 35 1 0 3.547102 3.755027 0.565871 36 1 0 3.495824 2.442232 1.737639 37 1 0 -1.811564 2.844867 -0.038878 38 1 0 -1.151318 2.837155 -1.683927 39 1 0 -1.643629 4.367378 -0.927247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819625 0.000000 3 N 2.714131 1.586181 0.000000 4 C 3.010204 2.634037 1.450561 0.000000 5 C 4.433376 3.952530 2.455619 1.519544 0.000000 6 Al 4.106255 3.172719 3.588804 3.839840 4.968275 7 O 2.582713 1.599000 2.671618 3.334915 4.714925 8 C 1.390801 2.734230 3.299676 3.576002 4.739368 9 C 2.399078 4.041728 4.544549 4.516170 5.590541 10 C 2.766338 4.582386 5.176522 4.915317 6.087358 11 C 2.395313 4.100625 4.819122 4.515514 5.845522 12 C 1.387411 2.821598 3.677374 3.588475 5.052571 13 C 5.165649 5.079627 3.692418 2.518139 1.390950 14 C 6.510692 6.307226 4.822070 3.799111 2.409483 15 C 7.146546 6.601510 5.026056 4.299939 2.780504 16 C 6.633155 5.776379 4.198625 3.800195 2.404361 17 C 5.321259 4.404844 2.832946 2.524857 1.390919 18 C 5.103397 4.631002 5.360526 5.491734 6.702985 19 O 5.304562 3.932092 3.899282 4.298065 5.012983 20 C 3.429290 3.032258 2.352910 1.484649 2.480040 21 N 3.943344 3.514468 3.213852 2.617473 3.558796 22 C 5.680364 4.145807 3.638097 4.070687 4.400037 23 H 2.577666 2.907111 2.138177 1.101529 2.145663 24 H 2.151146 2.825422 3.193187 3.731973 4.687604 25 H 3.381941 4.876651 5.257701 5.249857 6.143847 26 H 3.850182 5.665880 6.212748 5.854510 6.934453 27 H 3.377519 4.963749 5.675316 5.246698 6.549994 28 H 2.142500 2.969597 3.863331 3.770252 5.254555 29 H 4.906916 5.197988 4.031175 2.713766 2.149956 30 H 7.210671 7.201365 5.774037 4.662705 3.390290 31 H 8.216734 7.659663 6.078591 5.383973 3.864554 32 H 7.410201 6.361878 4.832106 4.666680 3.385424 33 H 5.171989 3.932386 2.480670 2.705253 2.136088 34 H 6.032243 5.544035 6.079043 6.057904 7.129039 35 H 5.527279 4.933404 5.851626 6.209357 7.451969 36 H 4.776326 4.708416 5.547623 5.554120 6.864434 37 H 5.655449 4.313342 3.471477 3.536803 3.619018 38 H 5.309807 3.616862 3.101673 3.870537 4.215891 39 H 6.758726 5.179342 4.670052 5.103197 5.264402 6 7 8 9 10 6 Al 0.000000 7 O 1.801647 0.000000 8 C 5.442209 3.873020 0.000000 9 C 6.443696 4.975205 1.388252 0.000000 10 C 6.374939 5.115834 2.407072 1.390932 0.000000 11 C 5.279994 4.224148 2.782709 2.409302 1.389402 12 C 3.992107 2.838124 2.419018 2.788082 2.410623 13 C 6.049563 5.835708 5.280824 5.840124 6.238494 14 C 7.184427 7.085440 6.541353 7.076676 7.530137 15 C 7.397569 7.384479 7.230030 7.950561 8.523071 16 C 6.545843 6.534772 6.839097 7.763614 8.409173 17 C 5.278196 5.155291 5.646995 6.657665 7.277599 18 C 1.936994 3.052836 6.492551 7.263233 6.876578 19 O 1.709894 2.975083 6.508882 7.657897 7.785025 20 C 2.817868 2.954398 4.396485 5.244267 5.292276 21 N 2.109575 2.863412 5.109651 5.913769 5.762113 22 C 2.862819 3.700774 6.701691 7.922440 8.235698 23 H 4.429118 3.701228 2.922629 3.624651 3.967955 24 H 5.864506 4.245949 1.084974 2.152264 3.393654 25 H 7.461100 5.952228 2.143610 1.083698 2.150955 26 H 7.357386 6.162886 3.388369 2.147658 1.083851 27 H 5.601945 4.810065 3.866513 3.392231 2.148940 28 H 3.187136 2.383361 3.395109 3.870288 3.397325 29 H 6.196048 5.905595 4.963902 5.291977 5.534772 30 H 8.066435 7.972918 7.150878 7.510443 7.890170 31 H 8.403502 8.444564 8.251780 8.936887 9.524313 32 H 7.033852 7.088426 7.634592 8.638780 9.342235 33 H 4.770694 4.628137 5.611798 6.772695 7.436182 34 H 2.561418 4.002668 7.420948 8.157096 7.703913 35 H 2.527141 3.344166 6.887066 7.707600 7.387020 36 H 2.560803 3.221056 6.136012 6.727871 6.173371 37 H 3.182008 4.031448 6.613997 7.755887 8.039344 38 H 3.237129 3.520238 6.196094 7.495225 7.976526 39 H 3.717403 4.690237 7.769980 9.006954 9.328240 11 12 13 14 15 11 C 0.000000 12 C 1.390552 0.000000 13 C 6.135006 5.622386 0.000000 14 C 7.496242 7.010514 1.389183 0.000000 15 C 8.443925 7.785525 2.405107 1.389297 0.000000 16 C 8.233792 7.382790 2.775199 2.406078 1.390261 17 C 7.019833 6.082925 2.408905 2.783729 2.410423 18 C 5.587327 4.529640 7.635243 8.813981 9.149855 19 O 6.806753 5.480472 6.216541 7.118701 7.013234 20 C 4.517959 3.507751 3.311076 4.527766 5.022413 21 N 4.757168 3.714853 4.337005 5.479254 5.923854 22 C 7.422745 6.105017 5.653125 6.362201 6.032208 23 H 3.718025 3.053823 2.616457 3.990551 4.770880 24 H 3.867628 3.399252 5.306331 6.450604 6.991611 25 H 3.392338 3.871748 6.274238 7.399531 8.278473 26 H 2.147108 3.391880 6.923551 8.157631 9.237537 27 H 1.083806 2.143946 6.753198 8.098098 9.103464 28 H 2.158139 1.082510 5.918005 7.294580 8.000049 29 H 5.479056 5.180862 1.085830 2.147599 3.388794 30 H 7.937621 7.616459 2.145498 1.083859 2.149881 31 H 9.485141 8.859124 3.387552 2.146913 1.084050 32 H 9.150459 8.222348 3.859112 3.388895 2.148620 33 H 7.102148 6.015837 3.382552 3.866208 3.399572 34 H 6.380134 5.398103 7.991632 9.089811 9.399528 35 H 6.142566 5.061627 8.475483 9.657183 9.919595 36 H 4.830823 3.952313 7.674092 8.924364 9.414966 37 H 7.265151 6.036300 4.766719 5.404400 5.104528 38 H 7.303195 5.964917 5.567437 6.289981 5.907195 39 H 8.498307 7.175833 6.472622 7.027682 6.533350 16 17 18 19 20 16 C 0.000000 17 C 1.388895 0.000000 18 C 8.391263 7.145838 0.000000 19 O 5.976455 4.869448 3.188571 0.000000 20 C 4.519628 3.305072 4.325480 3.441830 0.000000 21 N 5.383699 4.220227 3.369708 2.918084 1.154340 22 C 4.881473 3.915039 4.545875 1.395120 3.544385 23 H 4.526757 3.382539 5.853162 5.180339 2.069775 24 H 6.527620 5.400574 7.108019 6.699486 4.795326 25 H 8.173505 7.172072 8.334980 8.600808 6.136244 26 H 9.241725 8.175321 7.731343 8.803913 6.210565 27 H 8.952560 7.760213 5.580590 7.214812 5.000955 28 H 7.522291 6.199407 3.485174 4.802976 3.267782 29 H 3.860994 3.392731 7.603816 6.636018 3.388468 30 H 3.390353 3.867553 9.605244 8.086786 5.331202 31 H 2.149713 3.392615 10.150047 7.921203 6.070182 32 H 1.083925 2.143333 8.907211 6.226170 5.320694 33 H 2.160144 1.082847 6.696019 4.177284 3.365541 34 H 8.682897 7.528570 1.093574 3.437183 4.744527 35 H 9.063885 7.794911 1.095130 3.527214 5.176444 36 H 8.770579 7.497583 1.094500 4.077884 4.427149 37 H 4.058632 3.163862 4.908967 2.075301 2.986340 38 H 4.656987 3.623663 5.037298 2.074110 3.730768 39 H 5.343861 4.591293 5.176668 2.042828 4.566651 21 22 23 24 25 21 N 0.000000 22 C 3.395104 0.000000 23 H 3.117076 5.108080 0.000000 24 H 5.616512 6.707431 3.256671 0.000000 25 H 6.887758 8.769227 4.343056 2.476440 0.000000 26 H 6.656616 9.270921 4.848531 4.288647 2.476726 27 H 5.044986 7.952199 4.478836 4.951423 4.288828 28 H 3.138615 5.614831 3.481656 4.285450 4.953870 29 H 4.366886 6.274922 2.385572 5.160448 5.722373 30 H 6.243670 7.381988 4.671725 7.109864 7.753173 31 H 6.929600 6.870832 5.833635 7.973133 9.205200 32 H 6.095318 4.984261 5.476268 7.237708 9.035969 33 H 4.149602 3.130964 3.703949 5.307267 7.340448 34 H 3.656513 4.770364 6.470905 8.047065 9.234339 35 H 4.309373 4.905804 6.595027 7.438577 8.758251 36 H 3.535865 5.367219 5.708878 6.881678 7.808462 37 H 2.971743 1.100893 4.596439 6.652715 8.580047 38 H 3.849764 1.098602 4.903854 6.052289 8.270424 39 H 4.341857 1.095117 6.160904 7.731694 9.842280 26 27 28 29 30 26 H 0.000000 27 H 2.475402 0.000000 28 H 4.293589 2.483900 0.000000 29 H 6.117468 6.023826 5.549234 0.000000 30 H 8.397543 8.473022 7.944645 2.469642 0.000000 31 H 10.200476 10.131499 9.076150 4.283651 2.476550 32 H 10.207281 9.889616 8.317166 4.944891 4.286950 33 H 8.407677 7.873537 6.053614 4.275997 4.949931 34 H 8.515541 6.268342 4.335808 7.977461 9.846668 35 H 8.254208 6.175732 4.072317 8.488469 10.493742 36 H 6.947336 4.684830 2.876858 7.489563 9.641741 37 H 9.034511 7.776445 5.607575 5.422700 6.396139 38 H 9.038509 7.958239 5.630006 6.233212 7.352583 39 H 10.363581 9.000413 6.642914 7.166654 8.040590 31 32 33 34 35 31 H 0.000000 32 H 2.477154 0.000000 33 H 4.297936 2.488669 0.000000 34 H 10.351821 9.170630 7.125916 0.000000 35 H 10.922058 9.506383 7.227053 1.762896 0.000000 36 H 10.440841 9.389133 7.153822 1.768035 1.760426 37 H 5.940624 4.269275 2.610816 5.055638 5.468950 38 H 6.764233 4.714668 2.656866 5.455593 5.289540 39 H 7.259608 5.248073 3.793179 5.249047 5.435813 36 37 38 39 36 H 0.000000 37 H 5.611282 0.000000 38 H 5.784376 1.772617 0.000000 39 H 6.100965 1.770718 1.776659 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882650 0.2200487 0.1468284 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.6260917116 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.5949187403 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46430550 A.U. after 9 cycles Convg = 0.9010D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14351122D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000209768 -0.000045329 -0.000232417 2 16 0.000071191 -0.000468676 -0.000510891 3 7 0.000064770 -0.000619583 -0.000198504 4 6 0.000148779 -0.000111960 -0.000015747 5 6 0.000124579 0.000176024 0.000260067 6 13 -0.000097042 -0.000019858 -0.000011600 7 8 -0.000286369 -0.000074050 -0.000136400 8 6 -0.000079797 -0.000077831 -0.000033104 9 6 -0.000232000 -0.000076266 0.000082269 10 6 -0.000053425 0.000004169 -0.000027059 11 6 0.000282254 0.000044417 -0.000267413 12 6 0.000395639 0.000045175 -0.000362922 13 6 0.000061472 0.000358090 0.000422861 14 6 0.000074145 0.000197054 0.000179177 15 6 0.000124456 -0.000111047 -0.000139969 16 6 0.000156314 0.000016173 0.000009071 17 6 0.000137421 0.000177830 0.000233730 18 6 -0.000568149 -0.000115829 0.001064035 19 8 -0.000062851 0.000108469 0.000133362 20 6 0.000108857 0.000202505 -0.000252143 21 7 -0.000522722 0.000463723 -0.000402841 22 6 0.000058266 -0.000015064 -0.000136655 23 1 0.000004749 0.000002934 0.000020000 24 1 -0.000020899 -0.000007163 0.000009380 25 1 -0.000042190 -0.000004707 0.000025850 26 1 -0.000017059 0.000002037 0.000006150 27 1 0.000035784 0.000005670 -0.000030946 28 1 0.000045995 0.000006023 -0.000050507 29 1 -0.000001317 0.000046966 0.000053919 30 1 0.000004016 0.000019106 0.000017435 31 1 0.000034761 -0.000031879 -0.000045209 32 1 0.000021807 -0.000007181 -0.000010211 33 1 0.000015365 0.000016982 0.000025730 34 1 -0.000110901 -0.000054338 0.000047396 35 1 -0.000039104 -0.000018054 0.000203598 36 1 -0.000097563 -0.000005692 0.000122182 37 1 -0.000000782 0.000032741 -0.000018261 38 1 0.000015799 -0.000034376 0.000030792 39 1 0.000035982 -0.000027204 -0.000064206 ------------------------------------------------------------------- Cartesian Forces: Max 0.001064035 RMS 0.000202104 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.898350 -1.381839 -0.637321 2 16 0 1.090719 0.005277 -1.494555 3 7 0 -0.455675 -0.141864 -1.173959 4 6 0 -0.892271 -0.565572 0.142607 5 6 0 -2.402878 -0.717132 0.206347 6 13 0 1.329712 2.556962 0.376168 7 8 0 1.806755 1.198851 -0.707686 8 6 0 1.696854 -2.643361 -1.187201 9 6 0 2.227648 -3.756626 -0.549882 10 6 0 2.937735 -3.606536 0.636690 11 6 0 3.127237 -2.342186 1.180675 12 6 0 2.613630 -1.219756 0.540373 13 6 0 -2.967021 -1.642738 1.077917 14 6 0 -4.347567 -1.774865 1.157656 15 6 0 -5.166319 -0.980822 0.364451 16 6 0 -4.601548 -0.064113 -0.515031 17 6 0 -3.221484 0.067991 -0.598780 18 6 0 2.898969 3.239266 1.283722 19 8 0 0.113952 3.597258 -0.226877 20 6 0 -0.412797 0.463919 1.099241 21 7 0 0.140299 1.334806 1.617029 22 6 0 -1.168111 3.398730 -0.740003 23 1 0 -0.425872 -1.508107 0.470401 24 1 0 1.129811 -2.753323 -2.105643 25 1 0 2.085214 -4.741253 -0.979549 26 1 0 3.349322 -4.477248 1.133866 27 1 0 3.682750 -2.224345 2.103795 28 1 0 2.777494 -0.226412 0.938184 29 1 0 -2.327242 -2.267419 1.693930 30 1 0 -4.781696 -2.500101 1.836117 31 1 0 -6.243742 -1.082431 0.426932 32 1 0 -5.238109 0.549402 -1.142146 33 1 0 -2.763075 0.761136 -1.293017 34 1 0 2.646364 3.957324 2.068820 35 1 0 3.546791 3.754751 0.567003 36 1 0 3.494861 2.441846 1.738607 37 1 0 -1.811029 2.844939 -0.038664 38 1 0 -1.151296 2.836711 -1.683788 39 1 0 -1.643656 4.367144 -0.927684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819673 0.000000 3 N 2.714213 1.586116 0.000000 4 C 3.010340 2.634087 1.450342 0.000000 5 C 4.433303 3.952235 2.455154 1.519529 0.000000 6 Al 4.106661 3.172983 3.588058 3.839529 4.967974 7 O 2.583274 1.598903 2.670864 3.334805 4.714600 8 C 1.390829 2.734437 3.300158 3.576193 4.739212 9 C 2.399104 4.041897 4.544909 4.516222 5.590364 10 C 2.766352 4.582452 5.176643 4.915336 6.087364 11 C 2.395316 4.100591 4.819023 4.515572 5.845707 12 C 1.387394 2.821506 3.677148 3.588526 5.052678 13 C 5.165457 5.079253 3.691941 2.517872 1.390912 14 C 6.510599 6.306987 4.821820 3.798919 2.409482 15 C 7.146601 6.601425 5.026005 4.299899 2.780492 16 C 6.633252 5.776347 4.198630 3.800353 2.404365 17 C 5.321297 4.404707 2.832768 2.525132 1.390958 18 C 5.103554 4.631121 5.359652 5.491124 6.702493 19 O 5.305087 3.932354 3.899034 4.298623 5.013589 20 C 3.429850 3.032935 2.352924 1.484890 2.480436 21 N 3.943729 3.514669 3.213309 2.617548 3.559245 22 C 5.680455 4.145743 3.637539 4.070722 4.400063 23 H 2.577790 2.907134 2.138090 1.101521 2.145674 24 H 2.151183 2.825744 3.193982 3.732251 4.687351 25 H 3.381967 4.876863 5.258164 5.249853 6.143522 26 H 3.850192 5.665944 6.212859 5.854478 6.934448 27 H 3.377517 4.963665 5.675118 5.246771 6.550334 28 H 2.142457 2.969362 3.862858 3.770298 5.254773 29 H 4.906589 5.197504 4.030576 2.713306 2.149887 30 H 7.210508 7.201080 5.773760 4.662403 3.390266 31 H 8.216808 7.659604 6.078589 5.383886 3.864497 32 H 7.410371 6.361944 4.832240 4.666912 3.385422 33 H 5.172153 3.932387 2.480661 2.705749 2.136144 34 H 6.032362 5.544038 6.077961 6.057131 7.128408 35 H 5.527414 4.933646 5.851007 6.208911 7.451602 36 H 4.776447 4.708514 5.546650 5.553260 6.863693 37 H 5.655399 4.313171 3.470860 3.536744 3.619208 38 H 5.309576 3.616553 3.100923 3.870186 4.215314 39 H 6.758767 5.179193 4.669380 5.103116 5.264249 6 7 8 9 10 6 Al 0.000000 7 O 1.801881 0.000000 8 C 5.442635 3.873578 0.000000 9 C 6.444009 4.975823 1.388265 0.000000 10 C 6.375132 5.116465 2.407088 1.390937 0.000000 11 C 5.280150 4.224752 2.782722 2.409301 1.389392 12 C 3.992368 2.838725 2.419017 2.788073 2.410610 13 C 6.049119 5.835404 5.280505 5.839763 6.238375 14 C 7.183798 7.085066 6.541228 7.076476 7.530077 15 C 7.396924 7.384051 7.230131 7.950587 8.523156 16 C 6.545542 6.534412 6.839166 7.763619 8.409282 17 C 5.278152 5.154987 5.646921 6.657562 7.277673 18 C 1.936946 3.053184 6.492753 7.263284 6.876420 19 O 1.709957 2.974746 6.509464 7.658437 7.785509 20 C 2.817801 2.954915 4.397002 5.244479 5.292317 21 N 2.109053 2.863539 5.110027 5.913984 5.762254 22 C 2.862435 3.700045 6.701856 7.922528 8.235715 23 H 4.428966 3.701369 2.922740 3.624636 3.967986 24 H 5.865021 4.246436 1.084972 2.152267 3.393664 25 H 7.461413 5.952838 2.143617 1.083693 2.150955 26 H 7.357516 6.163516 3.388384 2.147663 1.083848 27 H 5.601998 4.810620 3.866525 3.392228 2.148928 28 H 3.187335 2.383820 3.395097 3.870282 3.397324 29 H 6.195520 5.905313 4.963426 5.291451 5.534526 30 H 8.065646 7.972506 7.150705 7.510175 7.890021 31 H 8.402676 8.444057 8.251968 8.936997 9.524423 32 H 7.033623 7.088064 7.634755 8.638876 9.342404 33 H 4.770962 4.627910 5.611841 6.772720 7.436368 34 H 2.561183 4.002887 7.421070 8.157080 7.703757 35 H 2.527163 3.344425 6.887331 7.707682 7.386768 36 H 2.560734 3.221659 6.136164 6.727857 6.173129 37 H 3.181080 4.030577 6.614062 7.755831 8.039178 38 H 3.236831 3.519292 6.195945 7.495005 7.976228 39 H 3.717218 4.689543 7.770041 9.006963 9.328236 11 12 13 14 15 11 C 0.000000 12 C 1.390550 0.000000 13 C 6.135126 5.622413 0.000000 14 C 7.496338 7.010525 1.389145 0.000000 15 C 8.444087 7.785605 2.405011 1.389256 0.000000 16 C 8.234025 7.382966 2.775107 2.406047 1.390256 17 C 7.020091 6.083134 2.408870 2.783747 2.410437 18 C 5.587069 4.529554 7.634537 8.813041 9.148939 19 O 6.807209 5.480938 6.217108 7.119114 7.013540 20 C 4.518041 3.508041 3.310969 4.527470 5.022267 21 N 4.757360 3.715150 4.337262 5.479235 5.923790 22 C 7.422745 6.105026 5.653079 6.362086 6.032078 23 H 3.718167 3.053951 2.616226 3.990385 4.770858 24 H 3.867639 3.399257 5.305891 6.450440 6.991736 25 H 3.392330 3.871735 6.273678 7.399174 8.278399 26 H 2.147092 3.391863 6.923421 8.157545 9.237593 27 H 1.083804 2.143946 6.753528 8.098346 9.103719 28 H 2.158152 1.082513 5.918188 7.294681 8.000154 29 H 5.479085 5.180783 1.085825 2.147536 3.388688 30 H 7.937617 7.616369 2.145457 1.083856 2.149871 31 H 9.485271 8.859163 3.387422 2.146835 1.084005 32 H 9.150727 8.222567 3.859015 3.388860 2.148622 33 H 7.102503 6.016163 3.382533 3.866227 3.399588 34 H 6.379959 5.398090 7.990787 9.088635 9.398308 35 H 6.142089 5.061345 8.474884 9.656418 9.918920 36 H 4.830465 3.952171 7.673086 8.923106 9.413766 37 H 7.264952 6.036111 4.766793 5.404424 5.104598 38 H 7.302874 5.964602 5.566806 6.289403 5.906713 39 H 8.498336 7.175871 6.472435 7.027379 6.532956 16 17 18 19 20 16 C 0.000000 17 C 1.388899 0.000000 18 C 8.390803 7.145680 0.000000 19 O 5.977006 4.870233 3.188477 0.000000 20 C 4.519992 3.305868 4.324856 3.442945 0.000000 21 N 5.384029 4.220926 3.368727 2.918796 1.154324 22 C 4.881637 3.915369 4.545550 1.395133 3.544917 23 H 4.526860 3.382703 5.852658 5.180961 2.069903 24 H 6.527662 5.400391 7.108364 6.700120 4.795995 25 H 8.173383 7.171809 8.335063 8.601346 6.136386 26 H 9.241805 8.175375 7.731098 8.804368 6.210464 27 H 8.952902 7.760617 5.580133 7.215222 5.000940 28 H 7.522528 6.199731 3.484979 4.803361 3.268096 29 H 3.860898 3.392688 7.602969 6.636517 3.388062 30 H 3.390338 3.867568 9.604066 8.087094 5.330636 31 H 2.149667 3.392579 10.148907 7.921314 6.069853 32 H 1.083921 2.143311 8.906865 6.226692 5.321162 33 H 2.160157 1.082845 6.696227 4.178220 3.366756 34 H 8.682193 7.528257 1.093524 3.437003 4.743673 35 H 9.063661 7.794921 1.095027 3.526959 5.176021 36 H 8.769866 7.497190 1.094481 4.077824 4.426146 37 H 4.059126 3.164578 4.907981 2.075321 2.986493 38 H 4.656717 3.623360 5.037143 2.074095 3.731055 39 H 5.343730 4.591344 5.176665 2.042802 4.567123 21 22 23 24 25 21 N 0.000000 22 C 3.395190 0.000000 23 H 3.117284 5.108135 0.000000 24 H 5.616958 6.707696 3.256795 0.000000 25 H 6.887917 8.769312 4.342941 2.476438 0.000000 26 H 6.656669 9.270902 4.848513 4.288655 2.476730 27 H 5.045142 7.952171 4.479035 4.951433 4.288818 28 H 3.138953 5.614781 3.481826 4.285442 4.953861 29 H 4.367001 6.274780 2.385118 5.159852 5.721636 30 H 6.243440 7.381775 4.671449 7.109677 7.752753 31 H 6.929311 6.870558 5.833583 7.973399 9.205252 32 H 6.095669 4.984504 5.476429 7.237868 9.035957 33 H 4.150548 3.131556 3.704271 5.307198 7.340330 34 H 3.655418 4.769878 6.470280 8.047289 9.234321 35 H 4.308465 4.905641 6.594623 7.439076 8.758430 36 H 3.534601 5.366790 5.708119 6.881969 7.808481 37 H 2.971447 1.100865 4.596391 6.652930 8.579993 38 H 3.849588 1.098580 4.903489 6.052263 8.270216 39 H 4.342020 1.095077 6.160861 7.731802 9.842259 26 27 28 29 30 26 H 0.000000 27 H 2.475381 0.000000 28 H 4.293587 2.483924 0.000000 29 H 6.117221 6.024106 5.549342 0.000000 30 H 8.397363 8.473166 7.944639 2.469554 0.000000 31 H 10.200559 10.131687 9.076169 4.283509 2.476524 32 H 10.207420 9.889972 8.317425 4.944791 4.286938 33 H 8.407843 7.874014 6.054041 4.275974 4.949947 34 H 8.515298 6.268043 4.335803 7.976511 9.845231 35 H 8.253856 6.174934 4.071763 8.487683 10.492736 36 H 6.946996 4.684229 2.876611 7.488394 9.640214 37 H 9.034294 7.776206 5.607314 5.422597 6.396024 38 H 9.038182 7.957894 5.629640 6.232493 7.351945 39 H 10.363547 9.000456 6.642950 7.166420 8.040208 31 32 33 34 35 31 H 0.000000 32 H 2.477132 0.000000 33 H 4.297907 2.488652 0.000000 34 H 10.350310 9.170014 7.125981 0.000000 35 H 10.921194 9.506310 7.227435 1.762742 0.000000 36 H 10.439415 9.388549 7.153831 1.767954 1.760418 37 H 5.940535 4.269900 2.611902 5.054428 5.468165 38 H 6.763713 4.714574 2.656793 5.455278 5.289695 39 H 7.259039 5.247975 3.793398 5.248930 5.435978 36 37 38 39 36 H 0.000000 37 H 5.610137 0.000000 38 H 5.784071 1.772498 0.000000 39 H 6.100839 1.770729 1.776609 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882421 0.2200568 0.1468311 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.6206771594 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.5895040873 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46430768 A.U. after 8 cycles Convg = 0.4793D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14347011D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207956 -0.000025510 -0.000220868 2 16 0.000052346 -0.000407988 -0.000497520 3 7 0.000050183 -0.000661722 -0.000289244 4 6 0.000140285 -0.000096275 -0.000006706 5 6 0.000111733 0.000175840 0.000304801 6 13 -0.000057666 -0.000039528 -0.000083939 7 8 -0.000220301 -0.000096276 -0.000081717 8 6 -0.000090409 -0.000060086 -0.000023851 9 6 -0.000231420 -0.000060364 0.000078678 10 6 -0.000056980 0.000001332 -0.000030487 11 6 0.000284281 0.000047659 -0.000261552 12 6 0.000406904 0.000052361 -0.000360198 13 6 0.000068463 0.000362460 0.000473212 14 6 0.000062849 0.000181506 0.000193241 15 6 0.000122617 -0.000116462 -0.000172015 16 6 0.000171854 0.000021079 0.000002342 17 6 0.000173170 0.000191098 0.000274082 18 6 -0.000594217 -0.000149077 0.001080514 19 8 -0.000073545 0.000082040 0.000174346 20 6 0.000053243 0.000154294 -0.000380559 21 7 -0.000515965 0.000492802 -0.000357280 22 6 0.000067159 -0.000024963 -0.000149012 23 1 0.000005095 -0.000004494 0.000019778 24 1 -0.000022511 -0.000005678 0.000008005 25 1 -0.000039789 -0.000006254 0.000021810 26 1 -0.000015780 -0.000000103 0.000005496 27 1 0.000034177 0.000005534 -0.000028533 28 1 0.000043989 0.000007876 -0.000043167 29 1 0.000001400 0.000041505 0.000056312 30 1 -0.000000387 0.000016571 0.000015372 31 1 0.000003484 -0.000033917 -0.000044612 32 1 0.000018493 -0.000006805 -0.000011882 33 1 0.000019026 0.000015786 0.000026229 34 1 -0.000119393 -0.000032329 0.000077066 35 1 0.000001103 0.000003333 0.000161060 36 1 -0.000084631 -0.000012703 0.000124546 37 1 -0.000018530 0.000035025 -0.000003175 38 1 0.000020137 -0.000040407 0.000012952 39 1 0.000021577 -0.000007162 -0.000063526 ------------------------------------------------------------------- Cartesian Forces: Max 0.001080514 RMS 0.000206468 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000003064 Magnitude of corrector gradient = 0.0022414867 Magnitude of analytic gradient = 0.0022332956 Magnitude of difference = 0.0001127266 Angle between gradients (degrees)= 2.8794 Pt 23 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.898355 -1.381950 -0.637426 2 16 0 1.090676 0.005271 -1.494567 3 7 0 -0.455635 -0.141541 -1.173619 4 6 0 -0.892231 -0.565542 0.142752 5 6 0 -2.402825 -0.717233 0.206086 6 13 0 1.329450 2.556955 0.376304 7 8 0 1.806555 1.199050 -0.707958 8 6 0 1.696808 -2.643539 -1.187184 9 6 0 2.227601 -3.756766 -0.549768 10 6 0 2.937818 -3.606579 0.636718 11 6 0 3.127436 -2.342175 1.180525 12 6 0 2.613760 -1.219801 0.540175 13 6 0 -2.966916 -1.642850 1.077643 14 6 0 -4.347452 -1.774762 1.157729 15 6 0 -5.166260 -0.980545 0.364767 16 6 0 -4.601541 -0.064151 -0.515084 17 6 0 -3.221467 0.067749 -0.599170 18 6 0 2.898616 3.239055 1.284110 19 8 0 0.114165 3.597549 -0.227299 20 6 0 -0.412795 0.463836 1.099666 21 7 0 0.140439 1.334796 1.617207 22 6 0 -1.167998 3.398731 -0.740108 23 1 0 -0.425826 -1.508119 0.470412 24 1 0 1.129742 -2.753590 -2.105600 25 1 0 2.085139 -4.741425 -0.979346 26 1 0 3.349436 -4.477249 1.133943 27 1 0 3.683012 -2.224251 2.103598 28 1 0 2.777600 -0.226438 0.937953 29 1 0 -2.327084 -2.267638 1.693488 30 1 0 -4.781529 -2.499922 1.836306 31 1 0 -6.243692 -1.081800 0.427703 32 1 0 -5.238171 0.549365 -1.142132 33 1 0 -2.763117 0.760751 -1.293587 34 1 0 2.646113 3.957184 2.069140 35 1 0 3.546505 3.754446 0.567371 36 1 0 3.494455 2.441574 1.738935 37 1 0 -1.810683 2.844953 -0.038540 38 1 0 -1.151317 2.836548 -1.683793 39 1 0 -1.643737 4.367038 -0.927823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819730 0.000000 3 N 2.714293 1.586077 0.000000 4 C 3.010410 2.634115 1.450250 0.000000 5 C 4.433227 3.952061 2.454904 1.519512 0.000000 6 Al 4.106856 3.173052 3.587571 3.839322 4.967812 7 O 2.583595 1.598857 2.670492 3.334807 4.714498 8 C 1.390850 2.734608 3.300484 3.576301 4.739077 9 C 2.399133 4.042050 4.545195 4.516287 5.590252 10 C 2.766388 4.582551 5.176807 4.915403 6.087383 11 C 2.395333 4.100612 4.819044 4.515653 5.845832 12 C 1.387387 2.821482 3.677080 3.588589 5.052753 13 C 5.165307 5.079038 3.691699 2.517724 1.390891 14 C 6.510529 6.306856 4.821704 3.798808 2.409474 15 C 7.146628 6.601379 5.025987 4.299866 2.780483 16 C 6.633265 5.776291 4.198594 3.800411 2.404362 17 C 5.321247 4.404568 2.832600 2.525242 1.390974 18 C 5.103578 4.631096 5.359091 5.490735 6.702211 19 O 5.305369 3.932429 3.898844 4.298964 5.014021 20 C 3.430135 3.033274 2.352901 1.484979 2.480651 21 N 3.943900 3.514787 3.213034 2.617577 3.559533 22 C 5.680491 4.145647 3.637158 4.070743 4.400142 23 H 2.577797 2.907107 2.138051 1.101520 2.145669 24 H 2.151208 2.825988 3.194497 3.732428 4.687181 25 H 3.381992 4.877042 5.258537 5.249937 6.143386 26 H 3.850229 5.666044 6.213033 5.854541 6.934490 27 H 3.377527 4.963644 5.675053 5.246816 6.550501 28 H 2.142452 2.969268 3.862609 3.770277 5.254837 29 H 4.906316 5.197201 4.030250 2.713065 2.149850 30 H 7.210413 7.200937 5.773644 4.662252 3.390255 31 H 8.216904 7.659621 6.078644 5.383851 3.864490 32 H 7.410445 6.361962 4.832287 4.667027 3.385432 33 H 5.172140 3.932284 2.480523 2.705981 2.136180 34 H 6.032495 5.544096 6.077489 6.056888 7.128319 35 H 5.527251 4.933457 5.850375 6.208460 7.451240 36 H 4.776397 4.708425 5.546050 5.552798 6.863352 37 H 5.655293 4.312968 3.470404 3.536651 3.619344 38 H 5.309529 3.616416 3.100526 3.870091 4.215124 39 H 6.758817 5.179114 4.668971 5.103061 5.264198 6 7 8 9 10 6 Al 0.000000 7 O 1.801987 0.000000 8 C 5.442847 3.873912 0.000000 9 C 6.444172 4.976185 1.388277 0.000000 10 C 6.375250 5.116834 2.407108 1.390940 0.000000 11 C 5.280246 4.225089 2.782726 2.409292 1.389388 12 C 3.992517 2.839060 2.419008 2.788061 2.410611 13 C 6.048884 5.835306 5.280260 5.839530 6.238312 14 C 7.183426 7.084924 6.541137 7.076383 7.530084 15 C 7.396505 7.383869 7.230201 7.950657 8.523267 16 C 6.545335 6.534261 6.839164 7.763619 8.409362 17 C 5.278119 5.154870 5.646794 6.657454 7.277699 18 C 1.936919 3.053286 6.492808 7.263255 6.876290 19 O 1.709997 2.974561 6.509786 7.658756 7.785821 20 C 2.817768 2.955259 4.397259 5.244597 5.292372 21 N 2.108853 2.863697 5.110190 5.914053 5.762280 22 C 2.862204 3.699675 6.701942 7.922592 8.235761 23 H 4.428845 3.701465 2.922735 3.624618 3.968034 24 H 5.865289 4.246745 1.084972 2.152270 3.393676 25 H 7.461582 5.953193 2.143624 1.083691 2.150953 26 H 7.357607 6.163883 3.388407 2.147672 1.083849 27 H 5.602029 4.810918 3.866529 3.392222 2.148925 28 H 3.187454 2.384107 3.395099 3.870275 3.397318 29 H 6.195314 5.905239 4.962991 5.291016 5.534322 30 H 8.065214 7.972360 7.150593 7.510054 7.889995 31 H 8.402122 8.443842 8.252178 8.937208 9.524616 32 H 7.033471 7.087931 7.634829 8.638947 9.342536 33 H 4.771162 4.627846 5.611724 6.772628 7.436417 34 H 2.561238 4.003053 7.421211 8.157135 7.703729 35 H 2.527020 3.344240 6.887239 7.707517 7.386475 36 H 2.560727 3.221826 6.136130 6.727741 6.172916 37 H 3.180483 4.030078 6.614033 7.755758 8.039061 38 H 3.236723 3.518900 6.195950 7.494990 7.976195 39 H 3.717121 4.689243 7.770116 9.007018 9.328291 11 12 13 14 15 11 C 0.000000 12 C 1.390552 0.000000 13 C 6.135207 5.622436 0.000000 14 C 7.496427 7.010551 1.389134 0.000000 15 C 8.444222 7.785674 2.404985 1.389250 0.000000 16 C 8.234171 7.383066 2.775080 2.406046 1.390261 17 C 7.020229 6.083236 2.408868 2.783771 2.410459 18 C 5.586879 4.529457 7.634140 8.812482 9.148358 19 O 6.807502 5.481227 6.217533 7.119414 7.013728 20 C 4.518126 3.508232 3.310914 4.527275 5.022126 21 N 4.757411 3.715276 4.337414 5.479200 5.923720 22 C 7.422775 6.105052 5.653130 6.362055 6.031991 23 H 3.718276 3.054026 2.616109 3.990320 4.770871 24 H 3.867643 3.399256 5.305599 6.450354 6.991855 25 H 3.392319 3.871720 6.273407 7.399082 8.278505 26 H 2.147090 3.391865 6.923388 8.157579 9.237730 27 H 1.083805 2.143947 6.753677 8.098460 9.103843 28 H 2.158141 1.082516 5.918209 7.294654 8.000133 29 H 5.479094 5.180736 1.085822 2.147522 3.388661 30 H 7.937673 7.616361 2.145451 1.083857 2.149871 31 H 9.485427 8.859240 3.387397 2.146826 1.084008 32 H 9.150908 8.222708 3.858990 3.388850 2.148613 33 H 7.102675 6.016317 3.382539 3.866251 3.399610 34 H 6.379908 5.398144 7.990591 9.088225 9.397831 35 H 6.141691 5.061017 8.474423 9.655839 9.918340 36 H 4.830195 3.952002 7.672624 8.922488 9.413141 37 H 7.264808 6.035962 4.766877 5.404445 5.104605 38 H 7.302822 5.964545 5.566591 6.289173 5.906485 39 H 8.498398 7.175937 6.472361 7.027184 6.532657 16 17 18 19 20 16 C 0.000000 17 C 1.388910 0.000000 18 C 8.390508 7.145583 0.000000 19 O 5.977353 4.870752 3.188423 0.000000 20 C 4.520153 3.306293 4.324500 3.443644 0.000000 21 N 5.384244 4.221392 3.368189 2.919408 1.154334 22 C 4.881742 3.915616 4.545361 1.395150 3.545238 23 H 4.526902 3.382747 5.852322 5.181335 2.069960 24 H 6.527666 5.400213 7.108505 6.700476 4.796351 25 H 8.173379 7.171663 8.335049 8.601674 6.136506 26 H 9.241903 8.175418 7.730921 8.804676 6.210465 27 H 8.953063 7.760802 5.579834 7.215477 5.000932 28 H 7.522590 6.199847 3.484840 4.803599 3.268217 29 H 3.860868 3.392673 7.602579 6.636983 3.387931 30 H 3.390341 3.867591 9.603406 8.087362 5.330322 31 H 2.149678 3.392605 10.148153 7.921343 6.069587 32 H 1.083922 2.143328 8.906649 6.227026 5.321394 33 H 2.160170 1.082845 6.696397 4.178892 3.367467 34 H 8.682041 7.528352 1.093499 3.437111 4.743446 35 H 9.063335 7.794743 1.095036 3.526624 5.175665 36 H 8.769516 7.497026 1.094470 4.077832 4.425688 37 H 4.059417 3.165041 4.907364 2.075348 2.986524 38 H 4.656605 3.623282 5.037104 2.074112 3.731330 39 H 5.343631 4.591420 5.176675 2.042809 4.567376 21 22 23 24 25 21 N 0.000000 22 C 3.395405 0.000000 23 H 3.117364 5.108166 0.000000 24 H 5.617198 6.707849 3.256813 0.000000 25 H 6.887990 8.769395 4.342927 2.476433 0.000000 26 H 6.656656 9.270941 4.848568 4.288669 2.476737 27 H 5.045118 7.952163 4.479139 4.951437 4.288811 28 H 3.139021 5.614756 3.481844 4.285458 4.953852 29 H 4.367152 6.274840 2.384862 5.159347 5.721134 30 H 6.243303 7.381709 4.671348 7.109577 7.752636 31 H 6.929068 6.870343 5.833621 7.973709 9.205546 32 H 6.095925 4.984659 5.476514 7.237962 9.036029 33 H 4.151251 3.132041 3.704375 5.307005 7.340182 34 H 3.655074 4.769821 6.470106 8.047504 9.234379 35 H 4.307918 4.905362 6.594195 7.439090 8.758296 36 H 3.534007 5.366589 5.707699 6.882010 7.808374 37 H 2.971355 1.100869 4.596314 6.653009 8.579958 38 H 3.849739 1.098576 4.903372 6.052338 8.270222 39 H 4.342229 1.095072 6.160831 7.731927 9.842321 26 27 28 29 30 26 H 0.000000 27 H 2.475379 0.000000 28 H 4.293577 2.483900 0.000000 29 H 6.117054 6.024228 5.549336 0.000000 30 H 8.397365 8.473246 7.944570 2.469545 0.000000 31 H 10.200782 10.131795 9.076106 4.283485 2.476520 32 H 10.207564 9.890157 8.317524 4.944762 4.286928 33 H 8.407904 7.874241 6.054242 4.275966 4.949970 34 H 8.515217 6.267893 4.335846 7.976354 9.844709 35 H 8.253523 6.174419 4.071361 8.487208 10.492067 36 H 6.946737 4.683851 2.876411 7.487928 9.639491 37 H 9.034168 7.776006 5.607078 5.422655 6.395988 38 H 9.038144 7.957811 5.629549 6.232268 7.351696 39 H 10.363594 9.000492 6.642993 7.166392 8.039980 31 32 33 34 35 31 H 0.000000 32 H 2.477125 0.000000 33 H 4.297934 2.488678 0.000000 34 H 10.349604 9.169921 7.126351 0.000000 35 H 10.920474 9.506077 7.227496 1.762702 0.000000 36 H 10.438630 9.388278 7.153919 1.767991 1.760371 37 H 5.940399 4.270283 2.612694 5.053950 5.467520 38 H 6.763441 4.714550 2.656894 5.455347 5.289595 39 H 7.258572 5.247906 3.793692 5.249055 5.435944 36 37 38 39 36 H 0.000000 37 H 5.609512 0.000000 38 H 5.783967 1.772481 0.000000 39 H 6.100822 1.770717 1.776617 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882295 0.2200607 0.1468325 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.6134932972 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.5823202250 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46430759 A.U. after 7 cycles Convg = 0.5910D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14343357D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207201 -0.000013702 -0.000214607 2 16 0.000053074 -0.000387727 -0.000496173 3 7 0.000042819 -0.000688096 -0.000327700 4 6 0.000135912 -0.000100320 -0.000023696 5 6 0.000109973 0.000177999 0.000326545 6 13 -0.000033343 -0.000043956 -0.000109366 7 8 -0.000191376 -0.000113087 -0.000051107 8 6 -0.000091885 -0.000047620 -0.000020941 9 6 -0.000227110 -0.000049368 0.000071797 10 6 -0.000055865 0.000003721 -0.000035370 11 6 0.000278764 0.000048172 -0.000255788 12 6 0.000404238 0.000055876 -0.000350004 13 6 0.000060955 0.000362038 0.000493002 14 6 0.000054167 0.000177228 0.000193930 15 6 0.000119549 -0.000121200 -0.000181020 16 6 0.000176470 0.000022820 0.000005639 17 6 0.000175643 0.000197810 0.000295846 18 6 -0.000574668 -0.000148102 0.001049308 19 8 -0.000087014 0.000059750 0.000196258 20 6 0.000048700 0.000162627 -0.000417253 21 7 -0.000535371 0.000485181 -0.000360239 22 6 0.000061153 -0.000023063 -0.000144922 23 1 0.000006240 -0.000005022 0.000021315 24 1 -0.000024741 -0.000004911 0.000008346 25 1 -0.000042861 -0.000007060 0.000021791 26 1 -0.000017157 -0.000000194 0.000005012 27 1 0.000035996 0.000005885 -0.000030167 28 1 0.000047681 0.000009286 -0.000044887 29 1 0.000001457 0.000044302 0.000063583 30 1 -0.000001095 0.000017561 0.000015868 31 1 0.000005144 -0.000037818 -0.000050995 32 1 0.000021251 -0.000007125 -0.000012973 33 1 0.000021962 0.000017541 0.000030832 34 1 -0.000125627 -0.000029156 0.000091421 35 1 0.000001656 0.000004588 0.000163548 36 1 -0.000085099 -0.000015859 0.000134721 37 1 -0.000020814 0.000036374 -0.000005428 38 1 0.000022328 -0.000040923 0.000010054 39 1 0.000021694 -0.000004448 -0.000066182 ------------------------------------------------------------------- Cartesian Forces: Max 0.001049308 RMS 0.000207147 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001139 Magnitude of corrector gradient = 0.0021918452 Magnitude of analytic gradient = 0.0022406348 Magnitude of difference = 0.0001001681 Angle between gradients (degrees)= 2.2619 Pt 23 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.898326 -1.381841 -0.637304 2 16 0 1.090700 0.005319 -1.494522 3 7 0 -0.455690 -0.141759 -1.173902 4 6 0 -0.892289 -0.565549 0.142639 5 6 0 -2.402887 -0.717163 0.206315 6 13 0 1.329685 2.556959 0.376181 7 8 0 1.806781 1.198894 -0.707706 8 6 0 1.696856 -2.643366 -1.187188 9 6 0 2.227674 -3.756630 -0.549878 10 6 0 2.937758 -3.606546 0.636696 11 6 0 3.127233 -2.342200 1.180686 12 6 0 2.613611 -1.219771 0.540388 13 6 0 -2.967019 -1.642798 1.077855 14 6 0 -4.347573 -1.774882 1.157636 15 6 0 -5.166331 -0.980773 0.364494 16 6 0 -4.601547 -0.064126 -0.515059 17 6 0 -3.221476 0.067935 -0.598849 18 6 0 2.898966 3.239245 1.283657 19 8 0 0.113989 3.597300 -0.226958 20 6 0 -0.412807 0.463901 1.099275 21 7 0 0.140348 1.334712 1.617133 22 6 0 -1.168103 3.398743 -0.740026 23 1 0 -0.425875 -1.508089 0.470404 24 1 0 1.129804 -2.753323 -2.105624 25 1 0 2.085247 -4.741244 -0.979563 26 1 0 3.349346 -4.477259 1.133868 27 1 0 3.682738 -2.224357 2.103810 28 1 0 2.777480 -0.226432 0.938206 29 1 0 -2.327249 -2.267455 1.693909 30 1 0 -4.781723 -2.500134 1.836069 31 1 0 -6.243772 -1.082405 0.426941 32 1 0 -5.238099 0.549374 -1.142197 33 1 0 -2.763031 0.761101 -1.293042 34 1 0 2.646345 3.957288 2.068756 35 1 0 3.546792 3.754748 0.566986 36 1 0 3.494831 2.441819 1.738549 37 1 0 -1.811020 2.844961 -0.038675 38 1 0 -1.151296 2.836707 -1.683795 39 1 0 -1.643656 4.367145 -0.927720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819697 0.000000 3 N 2.714247 1.586112 0.000000 4 C 3.010345 2.634091 1.450344 0.000000 5 C 4.433275 3.952212 2.455130 1.519522 0.000000 6 Al 4.106660 3.172934 3.587953 3.839501 4.967980 7 O 2.583319 1.598898 2.670856 3.334866 4.714660 8 C 1.390829 2.734486 3.300253 3.576232 4.739198 9 C 2.399111 4.041945 4.545013 4.516276 5.590374 10 C 2.766370 4.582497 5.176727 4.915386 6.087385 11 C 2.395326 4.100616 4.819063 4.515594 5.845714 12 C 1.387393 2.821518 3.677161 3.588530 5.052670 13 C 5.165409 5.079222 3.691923 2.517856 1.390909 14 C 6.510572 6.306970 4.821816 3.798907 2.409478 15 C 7.146596 6.601420 5.026006 4.299891 2.780491 16 C 6.633225 5.776318 4.198599 3.800341 2.404360 17 C 5.321251 4.404659 2.832707 2.525118 1.390955 18 C 5.103510 4.631024 5.359525 5.491083 6.702498 19 O 5.305101 3.932304 3.898949 4.298664 5.013680 20 C 3.429841 3.032922 2.352870 1.484864 2.480466 21 N 3.943683 3.514662 3.213270 2.617530 3.559304 22 C 5.680451 4.145694 3.637436 4.070723 4.400107 23 H 2.577764 2.907119 2.138104 1.101524 2.145666 24 H 2.151174 2.825788 3.194082 3.732278 4.687314 25 H 3.381962 4.876902 5.258269 5.249904 6.143523 26 H 3.850210 5.665988 6.212943 5.854526 6.934469 27 H 3.377523 4.963679 5.675139 5.246781 6.550340 28 H 2.142456 2.969360 3.862844 3.770296 5.254777 29 H 4.906562 5.197497 4.030590 2.713307 2.149898 30 H 7.210493 7.201076 5.773770 4.662405 3.390272 31 H 8.216815 7.659612 6.078602 5.383897 3.864515 32 H 7.410336 6.361905 4.832195 4.666897 3.385414 33 H 5.172083 3.932308 2.480559 2.705708 2.136127 34 H 6.032296 5.543919 6.077799 6.057054 7.128388 35 H 5.527414 4.933601 5.850925 6.208902 7.451627 36 H 4.776388 4.708410 5.546519 5.553198 6.863672 37 H 5.655393 4.313124 3.470758 3.536738 3.619261 38 H 5.309566 3.616508 3.100826 3.870180 4.215328 39 H 6.758759 5.179140 4.669271 5.103106 5.264281 6 7 8 9 10 6 Al 0.000000 7 O 1.801880 0.000000 8 C 5.442639 3.873623 0.000000 9 C 6.444018 4.975870 1.388268 0.000000 10 C 6.375152 5.116520 2.407095 1.390936 0.000000 11 C 5.280167 4.224804 2.782716 2.409288 1.389387 12 C 3.992383 2.838777 2.419004 2.788060 2.410610 13 C 6.049130 5.835462 5.280462 5.839746 6.238374 14 C 7.183786 7.085120 6.541222 7.076497 7.530101 15 C 7.396885 7.384095 7.230164 7.950646 8.523206 16 C 6.545526 6.534448 6.839161 7.763637 8.409305 17 C 5.278162 5.155026 5.646883 6.657547 7.277675 18 C 1.936923 3.053101 6.492708 7.263246 6.876403 19 O 1.709972 2.974730 6.509487 7.658474 7.785562 20 C 2.817807 2.954990 4.397010 5.244495 5.292334 21 N 2.109116 2.863620 5.109993 5.913935 5.762186 22 C 2.862422 3.700042 6.701867 7.922551 8.235747 23 H 4.428938 3.701413 2.922747 3.624670 3.968023 24 H 5.865015 4.246468 1.084972 2.152276 3.393672 25 H 7.461413 5.952873 2.143607 1.083689 2.150956 26 H 7.357536 6.163572 3.388389 2.147662 1.083847 27 H 5.602013 4.810664 3.866518 3.392216 2.148921 28 H 3.187357 2.383870 3.395088 3.870268 3.397318 29 H 6.195527 5.905383 4.963411 5.291460 5.534543 30 H 8.065654 7.972578 7.150705 7.510205 7.890060 31 H 8.402667 8.444120 8.252005 8.937061 9.524484 32 H 7.033609 7.088089 7.634738 8.638882 9.342418 33 H 4.770926 4.627901 5.611790 6.772689 7.436345 34 H 2.561118 4.002792 7.421006 8.157025 7.703719 35 H 2.527185 3.344378 6.887325 7.707674 7.386773 36 H 2.560696 3.221574 6.136103 6.727804 6.173096 37 H 3.181050 4.030586 6.614077 7.755861 8.039214 38 H 3.236823 3.519290 6.195950 7.495018 7.976249 39 H 3.717215 4.689535 7.770046 9.006980 9.328263 11 12 13 14 15 11 C 0.000000 12 C 1.390552 0.000000 13 C 6.135115 5.622388 0.000000 14 C 7.496340 7.010508 1.389151 0.000000 15 C 8.444102 7.785599 2.405023 1.389261 0.000000 16 C 8.234028 7.382953 2.775115 2.406054 1.390264 17 C 7.020086 6.083115 2.408878 2.783758 2.410451 18 C 5.587060 4.529537 7.634558 8.813040 9.148903 19 O 6.807258 5.480977 6.217216 7.119198 7.013583 20 C 4.518043 3.508035 3.310987 4.527465 5.022248 21 N 4.757273 3.715076 4.337294 5.479247 5.923800 22 C 7.422767 6.105038 5.653135 6.362118 6.032077 23 H 3.718174 3.053932 2.616209 3.990386 4.770870 24 H 3.867632 3.399242 5.305823 6.450416 6.991761 25 H 3.392319 3.871717 6.273653 7.399196 8.278467 26 H 2.147092 3.391865 6.923421 8.157571 9.237646 27 H 1.083804 2.143948 6.753522 8.098344 9.103721 28 H 2.158147 1.082514 5.918180 7.294671 8.000144 29 H 5.479084 5.180767 1.085829 2.147539 3.388699 30 H 7.937636 7.616370 2.145476 1.083858 2.149864 31 H 9.485302 8.859175 3.387454 2.146861 1.084025 32 H 9.150725 8.222550 3.859023 3.388869 2.148632 33 H 7.102466 6.016112 3.382528 3.866239 3.399617 34 H 6.379927 5.398048 7.990788 9.088608 9.398236 35 H 6.142103 5.061361 8.474917 9.656431 9.918904 36 H 4.830442 3.952136 7.673077 8.923078 9.413707 37 H 7.264972 6.036118 4.766860 5.404461 5.104595 38 H 7.302886 5.964607 5.566824 6.289410 5.906704 39 H 8.498357 7.175883 6.472483 7.027402 6.532938 16 17 18 19 20 16 C 0.000000 17 C 1.388905 0.000000 18 C 8.390789 7.145688 0.000000 19 O 5.977067 4.870323 3.188457 0.000000 20 C 4.520004 3.305909 4.324855 3.443051 0.000000 21 N 5.384103 4.221038 3.368743 2.919019 1.154326 22 C 4.881661 3.915425 4.545523 1.395143 3.544968 23 H 4.526854 3.382682 5.852618 5.181001 2.069878 24 H 6.527638 5.400325 7.108307 6.700125 4.795994 25 H 8.173397 7.171782 8.335017 8.601372 6.136398 26 H 9.241829 8.175378 7.731087 8.804424 6.210479 27 H 8.952902 7.760615 5.580134 7.215272 5.000931 28 H 7.522524 6.199731 3.484969 4.803407 3.268093 29 H 3.860911 3.392702 7.602985 6.636621 3.388065 30 H 3.390339 3.867580 9.604094 8.087199 5.330647 31 H 2.149688 3.392610 10.148906 7.921386 6.069864 32 H 1.083920 2.143310 8.906852 6.226746 5.321179 33 H 2.160185 1.082845 6.696177 4.178254 3.366758 34 H 8.682155 7.528247 1.093519 3.436964 4.743633 35 H 9.063666 7.794948 1.095006 3.526935 5.176043 36 H 8.769826 7.497169 1.094473 4.077800 4.426112 37 H 4.059159 3.164657 4.907952 2.075362 2.986532 38 H 4.656717 3.623376 5.037106 2.074084 3.731093 39 H 5.343742 4.591392 5.176655 2.042803 4.567167 21 22 23 24 25 21 N 0.000000 22 C 3.395360 0.000000 23 H 3.117229 5.108136 0.000000 24 H 5.616935 6.707693 3.256787 0.000000 25 H 6.887866 8.769325 4.342975 2.476433 0.000000 26 H 6.656592 9.270934 4.848551 4.288663 2.476736 27 H 5.045033 7.952189 4.479036 4.951425 4.288809 28 H 3.138881 5.614800 3.481806 4.285431 4.953843 29 H 4.366983 6.274828 2.385125 5.159819 5.721644 30 H 6.243458 7.381821 4.671467 7.109656 7.752783 31 H 6.929358 6.870584 5.833611 7.973423 9.205320 32 H 6.095765 4.984528 5.476417 7.237830 9.035956 33 H 4.150633 3.131578 3.704222 5.307130 7.340291 34 H 3.655392 4.769826 6.470210 8.047213 9.234259 35 H 4.308508 4.905634 6.594609 7.439063 8.758414 36 H 3.534542 5.366749 5.708056 6.881897 7.808422 37 H 2.971597 1.100869 4.596394 6.652932 8.580016 38 H 3.849735 1.098575 4.903475 6.052255 8.270218 39 H 4.342188 1.095072 6.160854 7.731791 9.842264 26 27 28 29 30 26 H 0.000000 27 H 2.475380 0.000000 28 H 4.293582 2.483914 0.000000 29 H 6.117239 6.024104 5.549335 0.000000 30 H 8.397404 8.473184 7.944648 2.469573 0.000000 31 H 10.200622 10.131710 9.076182 4.283539 2.476527 32 H 10.207435 9.889969 8.317419 4.944803 4.286939 33 H 8.407821 7.873976 6.054003 4.275971 4.949960 34 H 8.515269 6.268020 4.335764 7.976501 9.845234 35 H 8.253864 6.174950 4.071785 8.487711 10.492773 36 H 6.946973 4.684220 2.876578 7.488383 9.640216 37 H 9.034331 7.776220 5.607324 5.422650 6.396075 38 H 9.038202 7.957902 5.629653 6.232514 7.351961 39 H 10.363575 9.000475 6.642971 7.166461 8.040244 31 32 33 34 35 31 H 0.000000 32 H 2.477151 0.000000 33 H 4.297955 2.488683 0.000000 34 H 10.350278 9.169981 7.125914 0.000000 35 H 10.921209 9.506316 7.227412 1.762709 0.000000 36 H 10.439391 9.388510 7.153754 1.767940 1.760410 37 H 5.940564 4.269936 2.611941 5.054368 5.468152 38 H 6.763725 4.714572 2.656788 5.455219 5.289692 39 H 7.259048 5.247991 3.793418 5.248900 5.435984 36 37 38 39 36 H 0.000000 37 H 5.610090 0.000000 38 H 5.784019 1.772492 0.000000 39 H 6.100813 1.770722 1.776601 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882412 0.2200567 0.1468308 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.6185030293 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.5873299666 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46430672 A.U. after 7 cycles Convg = 0.5641D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14351337D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207768 -0.000021575 -0.000219334 2 16 0.000059100 -0.000415103 -0.000504764 3 7 0.000051439 -0.000668612 -0.000290862 4 6 0.000140226 -0.000101788 -0.000016866 5 6 0.000115576 0.000173584 0.000307081 6 13 -0.000057977 -0.000036670 -0.000092764 7 8 -0.000223450 -0.000102139 -0.000076832 8 6 -0.000092266 -0.000057615 -0.000024396 9 6 -0.000234451 -0.000056861 0.000075777 10 6 -0.000059547 0.000000214 -0.000032804 11 6 0.000284637 0.000051509 -0.000260873 12 6 0.000408506 0.000054562 -0.000358006 13 6 0.000059083 0.000367197 0.000484029 14 6 0.000060339 0.000184229 0.000191547 15 6 0.000119240 -0.000127478 -0.000187534 16 6 0.000173921 0.000020496 0.000004565 17 6 0.000166664 0.000196258 0.000285036 18 6 -0.000601171 -0.000148862 0.001093801 19 8 -0.000079868 0.000072167 0.000183619 20 6 0.000055181 0.000158550 -0.000367930 21 7 -0.000516292 0.000500749 -0.000366295 22 6 0.000070512 -0.000024854 -0.000149656 23 1 0.000005675 -0.000003434 0.000018035 24 1 -0.000022093 -0.000007500 0.000007175 25 1 -0.000039546 -0.000009396 0.000021342 26 1 -0.000014958 -0.000000384 0.000005603 27 1 0.000034626 0.000006321 -0.000028215 28 1 0.000043561 0.000008020 -0.000042559 29 1 0.000001073 0.000041004 0.000051366 30 1 0.000002308 0.000018039 0.000016433 31 1 0.000016690 -0.000029105 -0.000041056 32 1 0.000017406 -0.000005953 -0.000010557 33 1 0.000015582 0.000013746 0.000022501 34 1 -0.000118717 -0.000029637 0.000081955 35 1 0.000006811 0.000006610 0.000150298 36 1 -0.000080958 -0.000015680 0.000126311 37 1 -0.000014203 0.000035880 -0.000001731 38 1 0.000018960 -0.000042103 0.000010346 39 1 0.000020615 -0.000004389 -0.000063784 ------------------------------------------------------------------- Cartesian Forces: Max 0.001093801 RMS 0.000208530 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001001 Magnitude of corrector gradient = 0.0022697675 Magnitude of analytic gradient = 0.0022555922 Magnitude of difference = 0.0000791603 Angle between gradients (degrees)= 1.9722 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0001999786 Current lowest Hessian eigenvalue = 0.0000252950 Pt 23 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.898317 -1.381872 -0.637315 2 16 0 1.090695 0.005305 -1.494515 3 7 0 -0.455674 -0.141655 -1.173787 4 6 0 -0.892285 -0.565535 0.142684 5 6 0 -2.402884 -0.717176 0.206236 6 13 0 1.329644 2.556967 0.376211 7 8 0 1.806725 1.198939 -0.707775 8 6 0 1.696856 -2.643407 -1.187191 9 6 0 2.227665 -3.756662 -0.549854 10 6 0 2.937758 -3.606556 0.636713 11 6 0 3.127246 -2.342199 1.180676 12 6 0 2.613607 -1.219785 0.540370 13 6 0 -2.967003 -1.642817 1.077769 14 6 0 -4.347548 -1.774876 1.157626 15 6 0 -5.166326 -0.980748 0.364531 16 6 0 -4.601568 -0.064138 -0.515073 17 6 0 -3.221498 0.067899 -0.598937 18 6 0 2.898903 3.239235 1.283742 19 8 0 0.114029 3.597352 -0.227025 20 6 0 -0.412795 0.463872 1.099435 21 7 0 0.140436 1.334717 1.617158 22 6 0 -1.168079 3.398730 -0.740030 23 1 0 -0.425880 -1.508095 0.470398 24 1 0 1.129825 -2.753386 -2.105637 25 1 0 2.085247 -4.741288 -0.979521 26 1 0 3.349356 -4.477258 1.133896 27 1 0 3.682761 -2.224339 2.103792 28 1 0 2.777460 -0.226441 0.938185 29 1 0 -2.327211 -2.267504 1.693763 30 1 0 -4.781666 -2.500107 1.836101 31 1 0 -6.243757 -1.082285 0.427114 32 1 0 -5.238149 0.549375 -1.142171 33 1 0 -2.763094 0.761039 -1.293183 34 1 0 2.646267 3.957306 2.068803 35 1 0 3.546783 3.754701 0.567081 36 1 0 3.494735 2.441802 1.738668 37 1 0 -1.810963 2.845052 -0.038565 38 1 0 -1.151317 2.836546 -1.683715 39 1 0 -1.643636 4.367109 -0.927841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819699 0.000000 3 N 2.714261 1.586102 0.000000 4 C 3.010359 2.634100 1.450309 0.000000 5 C 4.433252 3.952167 2.455059 1.519521 0.000000 6 Al 4.106711 3.172962 3.587815 3.839469 4.967964 7 O 2.583397 1.598881 2.670732 3.334862 4.714628 8 C 1.390835 2.734512 3.300353 3.576278 4.739184 9 C 2.399115 4.041966 4.545094 4.516303 5.590361 10 C 2.766370 4.582501 5.176758 4.915394 6.087387 11 C 2.395326 4.100605 4.819046 4.515594 5.845731 12 C 1.387391 2.821500 3.677116 3.588519 5.052666 13 C 5.165360 5.079160 3.691851 2.517812 1.390903 14 C 6.510538 6.306932 4.821782 3.798876 2.409480 15 C 7.146592 6.601414 5.026007 4.299889 2.780493 16 C 6.633241 5.776330 4.198613 3.800372 2.404363 17 C 5.321261 4.404655 2.832693 2.525168 1.390962 18 C 5.103554 4.631050 5.359389 5.491028 6.702474 19 O 5.305157 3.932328 3.898857 4.298718 5.013753 20 C 3.429914 3.033042 2.352879 1.484911 2.480551 21 N 3.943685 3.514660 3.213159 2.617545 3.559416 22 C 5.680448 4.145677 3.637305 4.070705 4.400096 23 H 2.577762 2.907106 2.138081 1.101522 2.145665 24 H 2.151186 2.825841 3.194259 3.732367 4.687316 25 H 3.381971 4.876936 5.258388 5.249948 6.143518 26 H 3.850210 5.665992 6.212979 5.854537 6.934481 27 H 3.377522 4.963661 5.675098 5.246772 6.550369 28 H 2.142454 2.969328 3.862741 3.770256 5.254762 29 H 4.906461 5.197390 4.030475 2.713220 2.149879 30 H 7.210438 7.201022 5.773728 4.662351 3.390267 31 H 8.216820 7.659615 6.078616 5.383882 3.864505 32 H 7.410381 6.361951 4.832245 4.666949 3.385422 33 H 5.172135 3.932348 2.480584 2.705815 2.136147 34 H 6.032357 5.543947 6.077656 6.057010 7.128385 35 H 5.527422 4.933610 5.850801 6.208854 7.451605 36 H 4.776434 4.708439 5.546384 5.553124 6.863629 37 H 5.655453 4.313186 3.470728 3.536795 3.619360 38 H 5.309451 3.616399 3.100585 3.870011 4.215125 39 H 6.758744 5.179094 4.669122 5.103090 5.264271 6 7 8 9 10 6 Al 0.000000 7 O 1.801907 0.000000 8 C 5.442698 3.873698 0.000000 9 C 6.444064 4.975954 1.388270 0.000000 10 C 6.375179 5.116607 2.407097 1.390937 0.000000 11 C 5.280186 4.224889 2.782721 2.409292 1.389388 12 C 3.992413 2.838864 2.419008 2.788062 2.410609 13 C 6.049095 5.835429 5.280417 5.839698 6.238349 14 C 7.183731 7.085082 6.541203 7.076468 7.530079 15 C 7.396837 7.384059 7.230182 7.950654 8.523211 16 C 6.545522 6.534426 6.839190 7.763658 8.409327 17 C 5.278188 5.155010 5.646895 6.657557 7.277698 18 C 1.936924 3.053162 6.492758 7.263279 6.876410 19 O 1.709975 2.974681 6.509557 7.658538 7.785614 20 C 2.817835 2.955098 4.397098 5.244530 5.292325 21 N 2.109042 2.863611 5.110018 5.913934 5.762157 22 C 2.862373 3.699943 6.701882 7.922555 8.235736 23 H 4.428936 3.701440 2.922762 3.624676 3.968030 24 H 5.865095 4.246538 1.084972 2.152273 3.393671 25 H 7.461466 5.952959 2.143614 1.083690 2.150954 26 H 7.357557 6.163658 3.388393 2.147665 1.083848 27 H 5.602016 4.810743 3.866523 3.392220 2.148924 28 H 3.187373 2.383950 3.395092 3.870271 3.397316 29 H 6.195487 5.905341 4.963296 5.291343 5.534466 30 H 8.065568 7.972525 7.150669 7.510156 7.890010 31 H 8.402568 8.444064 8.252055 8.937100 9.524500 32 H 7.033620 7.088080 7.634800 8.638934 9.342464 33 H 4.771032 4.627927 5.611830 6.772727 7.436403 34 H 2.561116 4.002849 7.421071 8.157077 7.703756 35 H 2.527192 3.344395 6.887342 7.707671 7.386736 36 H 2.560697 3.221671 6.136153 6.727835 6.173100 37 H 3.180950 4.030533 6.614176 7.755938 8.039253 38 H 3.236762 3.519123 6.195846 7.494902 7.976120 39 H 3.717198 4.689427 7.770038 9.006970 9.328255 11 12 13 14 15 11 C 0.000000 12 C 1.390551 0.000000 13 C 6.135112 5.622362 0.000000 14 C 7.496328 7.010479 1.389145 0.000000 15 C 8.444109 7.785590 2.405008 1.389257 0.000000 16 C 8.234057 7.382969 2.775100 2.406049 1.390262 17 C 7.020125 6.083140 2.408872 2.783760 2.410454 18 C 5.587054 4.529553 7.634508 8.812960 9.148832 19 O 6.807303 5.481021 6.217284 7.119253 7.013635 20 C 4.518023 3.508042 3.310980 4.527434 5.022257 21 N 4.757233 3.715040 4.337376 5.479302 5.923865 22 C 7.422748 6.105018 5.653116 6.362100 6.032069 23 H 3.718189 3.053932 2.616172 3.990355 4.770862 24 H 3.867637 3.399249 5.305792 6.450425 6.991816 25 H 3.392320 3.871720 6.273611 7.399179 8.278493 26 H 2.147091 3.391863 6.923409 8.157559 9.237659 27 H 1.083804 2.143947 6.753536 8.098340 9.103729 28 H 2.158144 1.082514 5.918146 7.294624 8.000112 29 H 5.479046 5.180706 1.085825 2.147531 3.388683 30 H 7.937595 7.616312 2.145464 1.083857 2.149868 31 H 9.485301 8.859155 3.387428 2.146844 1.084013 32 H 9.150773 8.222587 3.859008 3.388861 2.148625 33 H 7.102547 6.016185 3.382531 3.866241 3.399612 34 H 6.379959 5.398096 7.990765 9.088543 9.398166 35 H 6.142044 5.061328 8.474869 9.656367 9.918859 36 H 4.830432 3.952154 7.673002 8.922970 9.413611 37 H 7.264987 6.036131 4.766928 5.404523 5.104674 38 H 7.302756 5.964480 5.566616 6.289223 5.906551 39 H 8.498352 7.175872 6.472479 7.027396 6.532928 16 17 18 19 20 16 C 0.000000 17 C 1.388906 0.000000 18 C 8.390774 7.145710 0.000000 19 O 5.977151 4.870431 3.188447 0.000000 20 C 4.520095 3.306067 4.324807 3.443216 0.000000 21 N 5.384219 4.221198 3.368604 2.919113 1.154328 22 C 4.881691 3.915466 4.545485 1.395143 3.545063 23 H 4.526868 3.382708 5.852594 5.181071 2.069907 24 H 6.527696 5.400352 7.108378 6.700216 4.796135 25 H 8.173429 7.171797 8.335055 8.601446 6.136446 26 H 9.241858 8.175408 7.731082 8.804475 6.210454 27 H 8.952935 7.760663 5.580103 7.215306 5.000879 28 H 7.522523 6.199748 3.484978 4.803433 3.268067 29 H 3.860892 3.392688 7.602931 6.636687 3.388013 30 H 3.390339 3.867582 9.603973 8.087232 5.330561 31 H 2.149680 3.392603 10.148772 7.921385 6.069822 32 H 1.083921 2.143316 8.906852 6.226834 5.321292 33 H 2.160175 1.082845 6.696283 4.178421 3.367022 34 H 8.682140 7.528280 1.093513 3.436950 4.743587 35 H 9.063676 7.794981 1.095014 3.526920 5.176023 36 H 8.769790 7.497173 1.094473 4.077796 4.426016 37 H 4.059301 3.164839 4.907822 2.075347 2.986626 38 H 4.656601 3.623231 5.037086 2.074095 3.731075 39 H 5.343753 4.591409 5.176665 2.042806 4.567283 21 22 23 24 25 21 N 0.000000 22 C 3.395393 0.000000 23 H 3.117267 5.108124 0.000000 24 H 5.616999 6.707740 3.256827 0.000000 25 H 6.887878 8.769343 4.342990 2.476434 0.000000 26 H 6.656558 9.270923 4.848564 4.288663 2.476734 27 H 5.044974 7.952161 4.479053 4.951431 4.288811 28 H 3.138807 5.614761 3.481788 4.285440 4.953846 29 H 4.367053 6.274802 2.385033 5.159711 5.721524 30 H 6.243469 7.381784 4.671413 7.109653 7.752749 31 H 6.929360 6.870533 5.833599 7.973526 9.205392 32 H 6.095887 4.984577 5.476449 7.237927 9.036022 33 H 4.150865 3.131688 3.704288 5.307172 7.340327 34 H 3.655290 4.769778 6.470209 8.047293 9.234314 35 H 4.308385 4.905627 6.594575 7.439106 8.758419 36 H 3.534363 5.366702 5.708014 6.881966 7.808456 37 H 2.971613 1.100869 4.596454 6.653084 8.580117 38 H 3.849659 1.098578 4.903302 6.052187 8.270116 39 H 4.342273 1.095074 6.160846 7.731800 9.842263 26 27 28 29 30 26 H 0.000000 27 H 2.475379 0.000000 28 H 4.293578 2.483909 0.000000 29 H 6.117179 6.024098 5.549279 0.000000 30 H 8.397365 8.473148 7.944570 2.469558 0.000000 31 H 10.200647 10.131698 9.076123 4.283512 2.476524 32 H 10.207486 9.890015 8.317436 4.944784 4.286936 33 H 8.407884 7.874069 6.054077 4.275969 4.949962 34 H 8.515296 6.268036 4.335810 7.976491 9.845127 35 H 8.253812 6.174859 4.071740 8.487648 10.492669 36 H 6.946962 4.684180 2.876592 7.488300 9.640061 37 H 9.034367 7.776208 5.607293 5.422702 6.396106 38 H 9.038071 7.957768 5.629523 6.232288 7.351762 39 H 10.363569 9.000472 6.642955 7.166462 8.040228 31 32 33 34 35 31 H 0.000000 32 H 2.477139 0.000000 33 H 4.297939 2.488675 0.000000 34 H 10.350128 9.169971 7.126027 0.000000 35 H 10.921112 9.506349 7.227527 1.762710 0.000000 36 H 10.439233 9.388491 7.153846 1.767948 1.760406 37 H 5.940580 4.270092 2.612228 5.054207 5.468062 38 H 6.763563 4.714511 2.656704 5.455193 5.289728 39 H 7.258988 5.248004 3.793469 5.248913 5.436017 36 37 38 39 36 H 0.000000 37 H 5.609955 0.000000 38 H 5.783971 1.772491 0.000000 39 H 6.100814 1.770726 1.776611 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882380 0.2200575 0.1468308 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.6169717974 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.5857987069 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46430645 A.U. after 6 cycles Convg = 0.4565D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14348521D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000208184 -0.000019433 -0.000218686 2 16 0.000054167 -0.000405242 -0.000502651 3 7 0.000048124 -0.000675693 -0.000304443 4 6 0.000138845 -0.000099485 -0.000016560 5 6 0.000113248 0.000177254 0.000315362 6 13 -0.000050435 -0.000039262 -0.000098910 7 8 -0.000211268 -0.000104463 -0.000069470 8 6 -0.000092493 -0.000055272 -0.000022726 9 6 -0.000232396 -0.000055486 0.000075733 10 6 -0.000058270 0.000001087 -0.000033009 11 6 0.000283475 0.000049797 -0.000259840 12 6 0.000408177 0.000054484 -0.000356526 13 6 0.000060874 0.000365398 0.000485927 14 6 0.000058833 0.000181496 0.000192373 15 6 0.000122320 -0.000122952 -0.000183347 16 6 0.000175075 0.000020330 0.000003853 17 6 0.000171240 0.000195786 0.000287185 18 6 -0.000595282 -0.000149787 0.001084054 19 8 -0.000080619 0.000070806 0.000186282 20 6 0.000052254 0.000158711 -0.000388080 21 7 -0.000522287 0.000496745 -0.000361705 22 6 0.000067142 -0.000025115 -0.000148201 23 1 0.000005843 -0.000004351 0.000019315 24 1 -0.000022852 -0.000006400 0.000007436 25 1 -0.000040239 -0.000008176 0.000021248 26 1 -0.000015669 -0.000000302 0.000005323 27 1 0.000034571 0.000006011 -0.000028552 28 1 0.000044546 0.000008467 -0.000042712 29 1 0.000001681 0.000040966 0.000055768 30 1 0.000000668 0.000017297 0.000015826 31 1 0.000008841 -0.000032336 -0.000044182 32 1 0.000018633 -0.000006399 -0.000011644 33 1 0.000018230 0.000015022 0.000025352 34 1 -0.000119395 -0.000028355 0.000085139 35 1 0.000003444 0.000004940 0.000153496 36 1 -0.000081773 -0.000015230 0.000127986 37 1 -0.000016593 0.000036011 -0.000003517 38 1 0.000019900 -0.000041270 0.000011186 39 1 0.000021257 -0.000005598 -0.000064084 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084054 RMS 0.000208367 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000050 Magnitude of corrector gradient = 0.0022456207 Magnitude of analytic gradient = 0.0022538305 Magnitude of difference = 0.0000229621 Angle between gradients (degrees)= 0.5461 Pt 23 Step number 5 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16882 NET REACTION COORDINATE UP TO THIS POINT = 3.92730 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.900607 -1.382045 -0.639697 2 16 0 1.090947 0.003650 -1.496596 3 7 0 -0.455229 -0.148126 -1.176780 4 6 0 -0.890757 -0.566678 0.142396 5 6 0 -2.401635 -0.715263 0.209740 6 13 0 1.329443 2.556766 0.375713 7 8 0 1.805034 1.198005 -0.708235 8 6 0 1.695823 -2.643953 -1.187426 9 6 0 2.225112 -3.757217 -0.549048 10 6 0 2.937137 -3.606507 0.636315 11 6 0 3.130369 -2.341634 1.177817 12 6 0 2.618099 -1.219154 0.536473 13 6 0 -2.966360 -1.638790 1.083195 14 6 0 -4.346932 -1.772856 1.159779 15 6 0 -5.164992 -0.982108 0.362513 16 6 0 -4.599625 -0.063888 -0.514988 17 6 0 -3.219609 0.070065 -0.595696 18 6 0 2.892445 3.237568 1.295556 19 8 0 0.113306 3.597848 -0.225423 20 6 0 -0.412231 0.465654 1.095029 21 7 0 0.135374 1.339365 1.613690 22 6 0 -1.167370 3.398486 -0.741667 23 1 0 -0.425099 -1.508616 0.472873 24 1 0 1.126769 -2.754136 -2.104594 25 1 0 2.079930 -4.742306 -0.976751 26 1 0 3.347328 -4.477277 1.134551 27 1 0 3.687342 -2.223555 2.100031 28 1 0 2.783362 -0.225300 0.932539 29 1 0 -2.327087 -2.261993 1.701228 30 1 0 -4.781615 -2.497787 1.838213 31 1 0 -6.242380 -1.086619 0.421164 32 1 0 -5.235653 0.548565 -1.143680 33 1 0 -2.760687 0.763074 -1.289712 34 1 0 2.630602 3.953426 2.079820 35 1 0 3.547473 3.755530 0.587161 36 1 0 3.484069 2.439711 1.755328 37 1 0 -1.813207 2.849555 -0.039143 38 1 0 -1.148691 2.831370 -1.682462 39 1 0 -1.640915 4.366587 -0.936086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819335 0.000000 3 N 2.713112 1.586183 0.000000 4 C 3.011347 2.634145 1.450895 0.000000 5 C 4.435699 3.953043 2.456131 1.519659 0.000000 6 Al 4.107496 3.175031 3.593289 3.839223 4.965347 7 O 2.582729 1.599349 2.672151 3.332412 4.711617 8 C 1.390811 2.733361 3.294889 3.574059 4.739312 9 C 2.398950 4.040829 4.539142 4.512900 5.588920 10 C 2.766013 4.581590 5.172606 4.912972 6.086357 11 C 2.395095 4.100254 4.817895 4.515753 5.846822 12 C 1.387337 2.821492 3.678000 3.590696 5.055531 13 C 5.169299 5.080814 3.692607 2.518463 1.390950 14 C 6.513263 6.307364 4.821267 3.799353 2.409410 15 C 7.147522 6.600362 5.024622 4.300014 2.780412 16 C 6.633710 5.775009 4.197748 3.800086 2.404305 17 C 5.322329 4.404194 2.833208 2.524633 1.390881 18 C 5.105856 4.636780 5.364912 5.487685 6.695607 19 O 5.307109 3.935724 3.906486 4.299618 5.011709 20 C 3.431106 3.031421 2.353654 1.483983 2.477101 21 N 3.949668 3.517263 3.216856 2.617375 3.553729 22 C 5.681229 4.146664 3.643477 4.071929 4.399036 23 H 2.581229 2.909322 2.138503 1.101498 2.146005 24 H 2.151136 2.824240 3.186667 3.728853 4.686446 25 H 3.381880 4.875697 5.251050 5.245316 6.140786 26 H 3.849858 5.665059 6.208319 5.851368 6.932430 27 H 3.377376 4.963612 5.675015 5.247530 6.551625 28 H 2.142252 2.969408 3.865702 3.773595 5.258013 29 H 4.911989 5.200209 4.031776 2.714239 2.149992 30 H 7.213669 7.201745 5.773103 4.663020 3.390225 31 H 8.217114 7.657949 6.076621 5.384043 3.864445 32 H 7.409958 6.359823 4.831039 4.666463 3.385361 33 H 5.172207 3.931235 2.481567 2.704776 2.136061 34 H 6.032903 5.546352 6.078694 6.048548 7.114582 35 H 5.532814 4.945014 5.862733 6.211054 7.451330 36 H 4.780096 4.715552 5.550876 5.547885 6.854503 37 H 5.662113 4.319427 3.482013 3.543235 3.621618 38 H 5.304569 3.611997 3.100645 3.865665 4.210571 39 H 6.758476 5.178075 4.674015 5.105190 5.264676 6 7 8 9 10 6 Al 0.000000 7 O 1.802044 0.000000 8 C 5.442896 3.873266 0.000000 9 C 6.443895 4.975543 1.388175 0.000000 10 C 6.374836 5.115937 2.406949 1.390963 0.000000 11 C 5.280249 4.224068 2.782749 2.409445 1.389412 12 C 3.993000 2.837786 2.419189 2.788289 2.410645 13 C 6.046251 5.832909 5.282237 5.839806 6.238822 14 C 7.182035 7.082526 6.540878 7.074570 7.529539 15 C 7.396046 7.381101 7.227367 7.946434 8.520971 16 C 6.543319 6.530649 6.836782 7.760082 8.407047 17 C 5.274580 5.150918 5.646018 6.655468 7.276027 18 C 1.937156 3.058996 6.495336 7.264634 6.875897 19 O 1.710031 2.975617 6.510752 7.659076 7.785843 20 C 2.814888 2.950315 4.395811 5.243206 5.292560 21 N 2.107238 2.863404 5.113520 5.917735 5.767737 22 C 2.862011 3.698434 6.701317 7.921497 8.235031 23 H 4.428904 3.700582 2.922995 3.622726 3.966421 24 H 5.865039 4.246090 1.084970 2.152267 3.393604 25 H 7.461155 5.952727 2.143597 1.083701 2.151005 26 H 7.357000 6.163063 3.388232 2.147640 1.083852 27 H 5.602181 4.810043 3.866556 3.392323 2.148914 28 H 3.188075 2.382239 3.395126 3.870553 3.397640 29 H 6.192547 5.903517 4.967296 5.293576 5.536589 30 H 8.064270 7.970397 7.150739 7.508622 7.890055 31 H 8.402906 8.441322 8.247905 8.931508 9.521537 32 H 7.031495 7.083972 7.631478 8.634602 9.339567 33 H 4.766564 4.623103 5.610595 6.770510 7.434246 34 H 2.558839 4.005891 7.421194 8.156555 7.702614 35 H 2.530099 3.354859 6.894284 7.712391 7.387457 36 H 2.561142 3.229572 6.140135 6.730307 6.173174 37 H 3.183407 4.033233 6.618948 7.759990 8.043802 38 H 3.233055 3.513046 6.189950 7.488435 7.969754 39 H 3.717432 4.686832 7.768183 9.005118 9.327445 11 12 13 14 15 11 C 0.000000 12 C 1.390577 0.000000 13 C 6.137838 5.626828 0.000000 14 C 7.498925 7.014753 1.389179 0.000000 15 C 8.445475 7.788644 2.405119 1.389294 0.000000 16 C 8.234472 7.384833 2.775258 2.406090 1.390243 17 C 7.020247 6.084631 2.408941 2.783686 2.410342 18 C 5.585514 4.529221 7.625586 8.805189 9.143223 19 O 6.808025 5.482517 6.214436 7.117371 7.012995 20 C 4.520812 3.511904 3.309441 4.527360 5.022084 21 N 4.765474 3.724291 4.332619 5.475676 5.920183 22 C 7.423204 6.106228 5.651605 6.361438 6.032396 23 H 3.719170 3.057596 2.616762 3.990293 4.770322 24 H 3.867660 3.399334 5.306571 6.448290 6.986627 25 H 3.392463 3.871959 6.272179 7.395063 8.271736 26 H 2.147070 3.391877 6.922593 8.155744 9.234275 27 H 1.083809 2.144019 6.756306 8.101653 9.106261 28 H 2.158575 1.082556 5.922834 7.299840 8.004625 29 H 5.483077 5.186428 1.085825 2.147603 3.388801 30 H 7.941033 7.621365 2.145479 1.083858 2.149873 31 H 9.486623 8.862221 3.387549 2.146904 1.084033 32 H 9.150570 8.223696 3.859169 3.388915 2.148621 33 H 7.101581 6.016271 3.382594 3.866151 3.399440 34 H 6.378962 5.397931 7.974467 9.073189 9.385091 35 H 6.139891 5.061006 8.471999 9.654666 9.919815 36 H 4.829067 3.952569 7.661199 8.912069 9.405054 37 H 7.271064 6.043360 4.768086 5.405910 5.106607 38 H 7.297364 5.959793 5.561934 6.285378 5.903830 39 H 8.499057 7.176917 6.472933 7.029078 6.535596 16 17 18 19 20 16 C 0.000000 17 C 1.388848 0.000000 18 C 8.385033 7.139125 0.000000 19 O 5.975272 4.867308 3.188540 0.000000 20 C 4.517392 3.300971 4.317939 3.439538 0.000000 21 N 5.377788 4.212888 3.362413 2.912657 1.154232 22 C 4.880552 3.912976 4.545136 1.395128 3.541918 23 H 4.526563 3.382803 5.848860 5.182034 2.070021 24 H 6.523486 5.398508 7.111902 6.701201 4.793032 25 H 8.168064 7.168628 8.336782 8.601760 6.134002 26 H 9.238670 8.172927 7.729920 8.804321 6.210347 27 H 8.954123 7.761032 5.576998 7.215969 5.004836 28 H 7.525283 6.201485 3.483552 4.804845 3.273475 29 H 3.861050 3.392779 7.592974 6.633645 3.387360 30 H 3.390360 3.867511 9.595831 8.085520 5.331588 31 H 2.149652 3.392502 10.144367 7.921935 6.070773 32 H 1.083921 2.143287 8.902055 6.225166 5.318279 33 H 2.160036 1.082834 6.690637 4.174744 3.360162 34 H 8.668796 7.514244 1.093657 3.431816 4.732146 35 H 9.065202 7.795845 1.095066 3.532514 5.173052 36 H 8.761760 7.488781 1.094525 4.077585 4.417471 37 H 4.059396 3.164377 4.906641 2.075114 2.988655 38 H 4.653435 3.618642 5.036305 2.074389 3.722021 39 H 5.344193 4.590016 5.177476 2.042864 4.566439 21 22 23 24 25 21 N 0.000000 22 C 3.388927 0.000000 23 H 3.118748 5.109376 0.000000 24 H 5.618297 6.706370 3.256217 0.000000 25 H 6.890457 8.767708 4.339738 2.476563 0.000000 26 H 6.661797 9.269861 4.845820 4.288607 2.476718 27 H 5.054445 7.953039 4.480063 4.951457 4.288877 28 H 3.150236 5.616322 3.486032 4.285265 4.954144 29 H 4.363618 6.273253 2.386208 5.162906 5.722352 30 H 6.241069 7.381368 4.671386 7.107773 7.748722 31 H 6.926996 6.871978 5.832796 7.966456 9.196687 32 H 6.089038 4.983432 5.476008 7.232676 9.029891 33 H 4.141138 3.128004 3.704355 5.305385 7.337488 34 H 3.643728 4.763752 6.461694 8.047499 9.233722 35 H 4.305117 4.911517 6.595879 7.448564 8.764286 36 H 3.527688 5.365642 5.702243 6.887083 7.811352 37 H 2.968080 1.100895 4.602462 6.656643 8.583237 38 H 3.839209 1.098665 4.899442 6.045974 8.263328 39 H 4.338276 1.095109 6.162904 7.728531 9.839627 26 27 28 29 30 26 H 0.000000 27 H 2.475282 0.000000 28 H 4.293969 2.484601 0.000000 29 H 6.117809 6.027759 5.554790 0.000000 30 H 8.396025 8.477441 7.950681 2.469630 0.000000 31 H 10.196469 10.134625 9.081157 4.283642 2.476542 32 H 10.203773 9.890711 8.319505 4.944947 4.286969 33 H 8.405127 7.873207 6.054070 4.276069 4.949878 34 H 8.513752 6.266754 4.336051 7.959488 9.829420 35 H 8.253411 6.169101 4.068188 8.483053 10.490130 36 H 6.946134 4.680405 2.875805 7.475191 9.628463 37 H 9.038314 7.782580 5.614921 5.424102 6.397655 38 H 9.031393 7.952782 5.625167 6.227385 7.348007 39 H 10.362626 9.002128 6.644653 7.166891 8.042411 31 32 33 34 35 31 H 0.000000 32 H 2.477108 0.000000 33 H 4.297750 2.488533 0.000000 34 H 10.338424 9.157620 7.113233 0.000000 35 H 10.923149 9.509140 7.229822 1.762909 0.000000 36 H 10.431626 9.381590 7.147052 1.767777 1.760686 37 H 5.943309 4.269390 2.610563 5.045392 5.472654 38 H 6.761771 4.712191 2.651533 5.449480 5.297095 39 H 7.263131 5.248098 3.790019 5.245212 5.441787 36 37 38 39 36 H 0.000000 37 H 5.607961 0.000000 38 H 5.782237 1.772684 0.000000 39 H 6.100985 1.770757 1.776584 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2881744 0.2201103 0.1468863 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.6944091067 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.6632341953 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46441057 A.U. after 9 cycles Convg = 0.6176D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14323080D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000155535 -0.000051840 -0.000199476 2 16 0.000003708 -0.000300901 -0.000392302 3 7 0.000044218 -0.000386697 -0.000094918 4 6 0.000121220 -0.000068853 0.000018305 5 6 0.000108254 0.000093933 0.000156003 6 13 -0.000201165 -0.000026531 0.000034100 7 8 -0.000238849 -0.000005947 -0.000155442 8 6 -0.000087524 -0.000089632 -0.000007667 9 6 -0.000190028 -0.000083645 0.000093494 10 6 -0.000011121 -0.000001481 -0.000017248 11 6 0.000282755 0.000033127 -0.000252975 12 6 0.000347155 0.000030138 -0.000338524 13 6 0.000074728 0.000238007 0.000279947 14 6 0.000076624 0.000182414 0.000169848 15 6 0.000119444 -0.000002182 -0.000018523 16 6 0.000138336 0.000004174 -0.000009134 17 6 0.000131824 0.000061939 0.000093584 18 6 -0.000536110 -0.000155681 0.000932709 19 8 0.000024574 0.000177780 -0.000052635 20 6 0.000066232 0.000155441 -0.000139681 21 7 -0.000403867 0.000301998 -0.000235075 22 6 0.000073416 -0.000007588 -0.000155936 23 1 0.000005117 0.000003757 0.000015886 24 1 -0.000020211 -0.000008819 0.000012580 25 1 -0.000035085 -0.000002789 0.000026521 26 1 -0.000010274 0.000002498 0.000005921 27 1 0.000035859 0.000005898 -0.000031658 28 1 0.000058946 -0.000006150 -0.000051773 29 1 0.000001328 0.000032328 0.000035639 30 1 0.000003548 0.000019826 0.000018681 31 1 0.000020675 -0.000011174 -0.000018570 32 1 0.000017733 -0.000007267 -0.000008991 33 1 0.000015137 0.000002441 0.000008485 34 1 -0.000092716 -0.000056222 0.000032087 35 1 -0.000053812 -0.000032650 0.000190976 36 1 -0.000095944 -0.000008945 0.000099281 37 1 0.000007652 0.000025826 -0.000017891 38 1 0.000013366 -0.000026611 0.000026584 39 1 0.000029322 -0.000029920 -0.000052212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000932709 RMS 0.000162278 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.900557 -1.382199 -0.639823 2 16 0 1.090863 0.003699 -1.496585 3 7 0 -0.455193 -0.147490 -1.176217 4 6 0 -0.890721 -0.566601 0.142594 5 6 0 -2.401559 -0.715498 0.209280 6 13 0 1.329046 2.556761 0.375910 7 8 0 1.804788 1.198301 -0.708607 8 6 0 1.695720 -2.644206 -1.187366 9 6 0 2.225061 -3.757407 -0.548877 10 6 0 2.937286 -3.606571 0.636351 11 6 0 3.130682 -2.341627 1.177583 12 6 0 2.618305 -1.219234 0.536168 13 6 0 -2.966213 -1.639041 1.082710 14 6 0 -4.346764 -1.772695 1.159901 15 6 0 -5.164887 -0.981621 0.363079 16 6 0 -4.599613 -0.063954 -0.515058 17 6 0 -3.219596 0.069609 -0.596351 18 6 0 2.891906 3.237196 1.296051 19 8 0 0.113670 3.598292 -0.226159 20 6 0 -0.412285 0.465527 1.095731 21 7 0 0.135616 1.339226 1.614060 22 6 0 -1.167173 3.398472 -0.741864 23 1 0 -0.424979 -1.508560 0.472869 24 1 0 1.126545 -2.754539 -2.104437 25 1 0 2.079738 -4.742547 -0.976393 26 1 0 3.347512 -4.477276 1.134663 27 1 0 3.687921 -2.223397 2.099614 28 1 0 2.783960 -0.225336 0.931946 29 1 0 -2.326872 -2.262280 1.700626 30 1 0 -4.781371 -2.497422 1.838600 31 1 0 -6.242259 -1.085599 0.422399 32 1 0 -5.235711 0.548507 -1.143666 33 1 0 -2.760733 0.762422 -1.290600 34 1 0 2.630008 3.953016 2.080239 35 1 0 3.547093 3.755078 0.587927 36 1 0 3.483179 2.439170 1.755918 37 1 0 -1.812579 2.849432 -0.039078 38 1 0 -1.148684 2.831165 -1.682516 39 1 0 -1.641023 4.366368 -0.936303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819439 0.000000 3 N 2.713261 1.586122 0.000000 4 C 3.011413 2.634165 1.450724 0.000000 5 C 4.435500 3.952749 2.455723 1.519620 0.000000 6 Al 4.107767 3.175074 3.592434 3.838905 4.965164 7 O 2.583193 1.599272 2.671578 3.332446 4.711528 8 C 1.390835 2.733655 3.295474 3.574201 4.739012 9 C 2.398996 4.041098 4.539694 4.513033 5.588704 10 C 2.766091 4.581784 5.172964 4.913130 6.086374 11 C 2.395135 4.100316 4.817999 4.515928 5.847016 12 C 1.387327 2.821476 3.677946 3.590835 5.055654 13 C 5.168997 5.080475 3.692248 2.518256 1.390916 14 C 6.513103 6.307161 4.821106 3.799185 2.409392 15 C 7.147501 6.600274 5.024582 4.299925 2.780371 16 C 6.633668 5.774902 4.197657 3.800137 2.404292 17 C 5.322180 4.403955 2.832896 2.524769 1.390905 18 C 5.105800 4.636601 5.363887 5.487040 6.695194 19 O 5.307483 3.935732 3.906034 4.300130 5.012461 20 C 3.431542 3.031970 2.353589 1.484136 2.477463 21 N 3.949830 3.517419 3.216368 2.617395 3.554230 22 C 5.681214 4.146422 3.642722 4.071916 4.399220 23 H 2.581117 2.909202 2.138437 1.101492 2.145995 24 H 2.151163 2.824648 3.187506 3.729019 4.685989 25 H 3.381911 4.875995 5.251701 5.245406 6.140437 26 H 3.849932 5.665251 6.208686 5.851513 6.932469 27 H 3.377395 4.963599 5.675020 5.247748 6.552013 28 H 2.142240 2.969309 3.865556 3.773966 5.258527 29 H 4.911558 5.199782 4.031346 2.713913 2.149937 30 H 7.213491 7.201541 5.772964 4.662795 3.390198 31 H 8.217161 7.657921 6.076656 5.383921 3.864372 32 H 7.409980 6.359788 4.831027 4.666569 3.385350 33 H 5.172091 3.931015 2.481236 2.705048 2.136093 34 H 6.032857 5.546147 6.077592 6.047888 7.114223 35 H 5.532636 4.944805 5.861786 6.210429 7.450898 36 H 4.779867 4.715238 5.549685 5.546934 6.853769 37 H 5.661711 4.318854 3.480965 3.542895 3.621781 38 H 5.304481 3.611745 3.099944 3.865538 4.210392 39 H 6.758455 5.177837 4.673185 5.105013 5.264612 6 7 8 9 10 6 Al 0.000000 7 O 1.802199 0.000000 8 C 5.443192 3.873754 0.000000 9 C 6.444128 4.976061 1.388195 0.000000 10 C 6.375024 5.116469 2.406985 1.390964 0.000000 11 C 5.280414 4.224547 2.782742 2.409407 1.389394 12 C 3.993245 2.838265 2.419148 2.788240 2.410635 13 C 6.045955 5.832819 5.281782 5.839424 6.238726 14 C 7.181479 7.082354 6.540704 7.074453 7.529581 15 C 7.395369 7.380850 7.227448 7.946570 8.521165 16 C 6.543009 6.530475 6.836734 7.760084 8.407183 17 C 5.274595 5.150824 5.645744 6.655267 7.276059 18 C 1.937055 3.059015 6.495314 7.264496 6.875638 19 O 1.710092 2.975331 6.511190 7.659532 7.786320 20 C 2.814895 2.950933 4.396210 5.243424 5.292697 21 N 2.107055 2.863700 5.113672 5.917748 5.767684 22 C 2.861643 3.697893 6.701387 7.921559 8.235089 23 H 4.428639 3.700655 2.922916 3.622704 3.966509 24 H 5.865410 4.246563 1.084967 2.152266 3.393620 25 H 7.461378 5.953233 2.143599 1.083693 2.150994 26 H 7.357145 6.163588 3.388271 2.147653 1.083848 27 H 5.602263 4.810438 3.866546 3.392293 2.148898 28 H 3.188419 2.382632 3.395096 3.870494 3.397592 29 H 6.192234 5.903444 4.966650 5.292991 5.536348 30 H 8.063586 7.970202 7.150575 7.508507 7.890074 31 H 8.402000 8.440992 8.248158 8.931821 9.521823 32 H 7.031232 7.083794 7.631518 8.634685 9.339754 33 H 4.766885 4.623060 5.610324 6.770313 7.434289 34 H 2.558666 4.005884 7.421151 8.156400 7.702376 35 H 2.529950 3.354658 6.894206 7.712166 7.387021 36 H 2.560964 3.229649 6.139922 6.729970 6.172715 37 H 3.182401 4.032350 6.618670 7.759687 8.043469 38 H 3.232887 3.512512 6.189952 7.488429 7.969739 39 H 3.717242 4.686375 7.768207 9.005133 9.327481 11 12 13 14 15 11 C 0.000000 12 C 1.390579 0.000000 13 C 6.137976 5.626880 0.000000 14 C 7.499080 7.014809 1.389152 0.000000 15 C 8.445679 7.788742 2.405045 1.389262 0.000000 16 C 8.234700 7.384991 2.775205 2.406078 1.390242 17 C 7.020464 6.084800 2.408928 2.783704 2.410342 18 C 5.585187 4.529022 7.625009 8.804311 9.142253 19 O 6.808487 5.482964 6.215181 7.117874 7.013271 20 C 4.520999 3.512265 3.309369 4.527017 5.021777 21 N 4.765460 3.724421 4.332868 5.475586 5.920019 22 C 7.423245 6.106260 5.651740 6.361406 6.032234 23 H 3.719320 3.057661 2.616639 3.990261 4.770373 24 H 3.867650 3.399309 5.305932 6.448025 6.986701 25 H 3.392420 3.871903 6.271625 7.394843 8.271840 26 H 2.147057 3.391869 6.922528 8.155813 9.234494 27 H 1.083806 2.144011 6.756705 8.101997 9.106579 28 H 2.158527 1.082550 5.923325 7.300240 8.004983 29 H 5.483134 5.186394 1.085820 2.147567 3.388725 30 H 7.941146 7.621370 2.145457 1.083856 2.149860 31 H 9.486829 8.862302 3.387446 2.146837 1.084002 32 H 9.150825 8.223887 3.859111 3.388897 2.148625 33 H 7.101817 6.016484 3.382580 3.866169 3.399456 34 H 6.378714 5.397820 7.973949 9.072273 9.384013 35 H 6.139292 5.060544 8.471392 9.653829 9.918946 36 H 4.828535 3.952179 7.660265 8.910839 9.403769 37 H 7.270707 6.042986 4.768193 5.405895 5.106532 38 H 7.297323 5.959740 5.561711 6.285107 5.903532 39 H 8.499110 7.176976 6.472826 7.028741 6.535060 16 17 18 19 20 16 C 0.000000 17 C 1.388847 0.000000 18 C 8.384543 7.138995 0.000000 19 O 5.975830 4.868194 3.188434 0.000000 20 C 4.517600 3.301649 4.317402 3.440674 0.000000 21 N 5.378146 4.213703 3.361630 2.913806 1.154214 22 C 4.880726 3.913432 4.544803 1.395148 3.542426 23 H 4.526639 3.382859 5.848209 5.182541 2.070058 24 H 6.523363 5.398062 7.112011 6.701665 4.793527 25 H 8.167974 7.168278 8.336661 8.602202 6.134159 26 H 9.238820 8.172972 7.729598 8.804793 6.210386 27 H 8.954492 7.761436 5.576506 7.216409 5.004976 28 H 7.525757 6.202045 3.483296 4.805392 3.274157 29 H 3.860991 3.392752 7.592336 6.634384 3.387104 30 H 3.390355 3.867527 9.594758 8.085937 5.331025 31 H 2.149621 3.392469 10.143116 7.921950 6.070252 32 H 1.083917 2.143273 8.901653 6.225663 5.318573 33 H 2.160057 1.082833 6.690859 4.175810 3.361239 34 H 8.668278 7.514177 1.093591 3.431802 4.731531 35 H 9.064789 7.795722 1.094948 3.532098 5.172590 36 H 8.760964 7.488336 1.094498 4.077473 4.416532 37 H 4.059794 3.165070 4.905621 2.075145 2.988581 38 H 4.653341 3.618649 5.036178 2.074367 3.722524 39 H 5.344011 4.590164 5.177439 2.042839 4.566784 21 22 23 24 25 21 N 0.000000 22 C 3.389415 0.000000 23 H 3.118729 5.109344 0.000000 24 H 5.618547 6.706511 3.256101 0.000000 25 H 6.890430 8.767761 4.339659 2.476537 0.000000 26 H 6.661666 9.269905 4.845919 4.288623 2.476727 27 H 5.054395 7.953071 4.480316 4.951445 4.288845 28 H 3.150692 5.616501 3.486359 4.285267 4.954077 29 H 4.363736 6.273339 2.385934 5.162065 5.721570 30 H 6.240757 7.381246 4.671319 7.107539 7.748521 31 H 6.926552 6.871602 5.832855 7.966777 9.197039 32 H 6.089453 4.983648 5.476117 7.232669 9.029897 33 H 4.142292 3.128787 3.704447 5.304929 7.337136 34 H 3.642968 4.763441 6.461068 8.047559 9.233560 35 H 4.304354 4.911193 6.595186 7.448690 8.764123 36 H 3.526496 5.365160 5.701270 6.886993 7.811033 37 H 2.968004 1.100865 4.602132 6.656474 8.582939 38 H 3.839625 1.098638 4.899250 6.046054 8.263319 39 H 4.338708 1.095063 6.162736 7.728602 9.839614 26 27 28 29 30 26 H 0.000000 27 H 2.475274 0.000000 28 H 4.293911 2.484520 0.000000 29 H 6.117610 6.028137 5.555233 0.000000 30 H 8.396076 8.477742 7.951014 2.469594 0.000000 31 H 10.196789 10.134895 9.081427 4.283538 2.476502 32 H 10.203970 9.891083 8.319983 4.944883 4.286959 33 H 8.405176 7.873613 6.054667 4.276037 4.949894 34 H 8.513445 6.266389 4.336002 7.958937 9.828280 35 H 8.252902 6.168240 4.067483 8.482344 10.489101 36 H 6.945616 4.679698 2.875314 7.474181 9.627022 37 H 9.037967 7.782229 5.614736 5.424082 6.397518 38 H 9.031367 7.952726 5.625238 6.227115 7.347687 39 H 10.362645 9.002190 6.644891 7.166782 8.041982 31 32 33 34 35 31 H 0.000000 32 H 2.477095 0.000000 33 H 4.297740 2.488547 0.000000 34 H 10.336982 9.157171 7.113546 0.000000 35 H 10.922040 9.508846 7.230043 1.762731 0.000000 36 H 10.430072 9.380897 7.146970 1.767714 1.760654 37 H 5.943020 4.269918 2.611688 5.044402 5.471692 38 H 6.761377 4.712184 2.651791 5.449348 5.297060 39 H 7.262327 5.247937 3.790476 5.245197 5.441828 36 37 38 39 36 H 0.000000 37 H 5.606726 0.000000 38 H 5.781924 1.772563 0.000000 39 H 6.100786 1.770746 1.776536 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2881584 0.2201162 0.1468890 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.6898717146 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.6586968131 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46441234 A.U. after 7 cycles Convg = 0.9796D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14329904D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000157435 -0.000033370 -0.000191272 2 16 0.000009929 -0.000277749 -0.000390791 3 7 0.000041160 -0.000434049 -0.000167585 4 6 0.000115514 -0.000070576 0.000011319 5 6 0.000099585 0.000097975 0.000188199 6 13 -0.000169798 -0.000039106 -0.000021497 7 8 -0.000199130 -0.000030525 -0.000108397 8 6 -0.000099837 -0.000075867 -0.000001832 9 6 -0.000197140 -0.000068261 0.000088138 10 6 -0.000017950 -0.000003402 -0.000024977 11 6 0.000286484 0.000042583 -0.000250407 12 6 0.000368114 0.000039037 -0.000336695 13 6 0.000075799 0.000251408 0.000326309 14 6 0.000069217 0.000172473 0.000183874 15 6 0.000113173 -0.000015567 -0.000054228 16 6 0.000146778 0.000008507 -0.000009228 17 6 0.000151285 0.000080480 0.000131547 18 6 -0.000559619 -0.000187338 0.000953329 19 8 0.000008995 0.000140122 -0.000005245 20 6 0.000023235 0.000103154 -0.000232426 21 7 -0.000395075 0.000363610 -0.000210569 22 6 0.000083105 -0.000018344 -0.000164067 23 1 0.000006378 -0.000003861 0.000014936 24 1 -0.000022149 -0.000008141 0.000009897 25 1 -0.000034398 -0.000006436 0.000021562 26 1 -0.000009701 0.000000070 0.000004780 27 1 0.000034976 0.000006173 -0.000028931 28 1 0.000044169 0.000003288 -0.000042694 29 1 0.000003554 0.000028958 0.000039782 30 1 0.000001101 0.000018246 0.000017107 31 1 -0.000001337 -0.000014972 -0.000021189 32 1 0.000015000 -0.000006439 -0.000009431 33 1 0.000016590 0.000003737 0.000011206 34 1 -0.000103688 -0.000031407 0.000068583 35 1 -0.000003902 -0.000005066 0.000143030 36 1 -0.000079934 -0.000017139 0.000106816 37 1 -0.000010422 0.000026982 -0.000002209 38 1 0.000017312 -0.000033180 0.000007462 39 1 0.000015194 -0.000006007 -0.000054209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000953329 RMS 0.000166481 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002507 Magnitude of corrector gradient = 0.0018109674 Magnitude of analytic gradient = 0.0018007715 Magnitude of difference = 0.0000950047 Angle between gradients (degrees)= 2.9972 Pt 24 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.900499 -1.382255 -0.639856 2 16 0 1.090816 0.003783 -1.496548 3 7 0 -0.455190 -0.147080 -1.175942 4 6 0 -0.890724 -0.566561 0.142676 5 6 0 -2.401531 -0.715680 0.209008 6 13 0 1.328824 2.556750 0.376004 7 8 0 1.804728 1.198460 -0.708743 8 6 0 1.695625 -2.644317 -1.187298 9 6 0 2.225037 -3.757485 -0.548784 10 6 0 2.937400 -3.606594 0.636355 11 6 0 3.130878 -2.341612 1.177454 12 6 0 2.618421 -1.219260 0.536023 13 6 0 -2.966142 -1.639239 1.082428 14 6 0 -4.346694 -1.772611 1.159980 15 6 0 -5.164857 -0.981307 0.363430 16 6 0 -4.599610 -0.063996 -0.515104 17 6 0 -3.219582 0.069300 -0.596747 18 6 0 2.891649 3.236960 1.296280 19 8 0 0.113879 3.598512 -0.226610 20 6 0 -0.412348 0.465425 1.096099 21 7 0 0.135742 1.339067 1.614348 22 6 0 -1.167071 3.398485 -0.742016 23 1 0 -0.424907 -1.508544 0.472781 24 1 0 1.126398 -2.754721 -2.104328 25 1 0 2.079713 -4.742639 -0.976263 26 1 0 3.347688 -4.477268 1.134671 27 1 0 3.688195 -2.223314 2.099429 28 1 0 2.784127 -0.225357 0.931761 29 1 0 -2.326764 -2.262591 1.700188 30 1 0 -4.781282 -2.497250 1.838786 31 1 0 -6.242246 -1.084907 0.423198 32 1 0 -5.235756 0.548483 -1.143648 33 1 0 -2.760741 0.761965 -1.291156 34 1 0 2.629958 3.952858 2.080434 35 1 0 3.546864 3.754720 0.588086 36 1 0 3.482867 2.438843 1.756033 37 1 0 -1.812251 2.849350 -0.039089 38 1 0 -1.148709 2.831171 -1.682659 39 1 0 -1.641114 4.366307 -0.936333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819508 0.000000 3 N 2.713359 1.586090 0.000000 4 C 3.011418 2.634169 1.450658 0.000000 5 C 4.435353 3.952599 2.455532 1.519597 0.000000 6 Al 4.107864 3.175017 3.591926 3.838737 4.965101 7 O 2.583411 1.599237 2.671326 3.332518 4.711562 8 C 1.390851 2.733837 3.295804 3.574227 4.738776 9 C 2.399028 4.041269 4.540041 4.513101 5.588556 10 C 2.766146 4.581918 5.173231 4.913252 6.086394 11 C 2.395164 4.100368 4.818124 4.516065 5.847144 12 C 1.387325 2.821482 3.677972 3.590938 5.055734 13 C 5.168800 5.080309 3.692106 2.518160 1.390902 14 C 6.513003 6.307078 4.821067 3.799104 2.409380 15 C 7.147489 6.600255 5.024596 4.299879 2.780355 16 C 6.633611 5.774840 4.197598 3.800143 2.404284 17 C 5.322039 4.403801 2.832693 2.524806 1.390913 18 C 5.105698 4.636412 5.363295 5.486704 6.695019 19 O 5.307620 3.935635 3.905705 4.300400 5.012914 20 C 3.431723 3.032232 2.353543 1.484201 2.477657 21 N 3.949860 3.517502 3.216139 2.617417 3.554535 22 C 5.681188 4.146248 3.642266 4.071934 4.399397 23 H 2.580974 2.909091 2.138408 1.101493 2.145985 24 H 2.151179 2.824891 3.187964 3.729055 4.685669 25 H 3.381933 4.876181 5.252121 5.245488 6.140262 26 H 3.849987 5.665386 6.208972 5.851651 6.932526 27 H 3.377413 4.963607 5.675072 5.247877 6.552207 28 H 2.142240 2.969258 3.865451 3.774070 5.258692 29 H 4.911268 5.199560 4.031166 2.713775 2.149917 30 H 7.213396 7.201469 5.772950 4.662702 3.390189 31 H 8.217226 7.657968 6.076742 5.383880 3.864363 32 H 7.409972 6.359776 4.831011 4.666611 3.385353 33 H 5.171947 3.930842 2.480969 2.705148 2.136109 34 H 6.032871 5.546076 6.077139 6.047749 7.114307 35 H 5.532348 4.944431 5.861081 6.209996 7.450609 36 H 4.779641 4.714945 5.549033 5.546501 6.853499 37 H 5.661442 4.318476 3.480323 3.542697 3.621911 38 H 5.304533 3.611680 3.099631 3.865617 4.210477 39 H 6.758468 5.177731 4.672739 5.104952 5.264659 6 7 8 9 10 6 Al 0.000000 7 O 1.802252 0.000000 8 C 5.443303 3.873997 0.000000 9 C 6.444222 4.976308 1.388208 0.000000 10 C 6.375117 5.116716 2.407009 1.390965 0.000000 11 C 5.280499 4.224751 2.782738 2.409387 1.389389 12 C 3.993359 2.838470 2.419127 2.788215 2.410638 13 C 6.045832 5.832840 5.281468 5.839192 6.238691 14 C 7.181190 7.082329 6.540581 7.074408 7.529655 15 C 7.394990 7.380789 7.227487 7.946687 8.521337 16 C 6.542836 6.530455 6.836657 7.760078 8.407281 17 C 5.274623 5.150848 5.645504 6.655108 7.276067 18 C 1.937013 3.058921 6.495233 7.264358 6.875451 19 O 1.710118 2.975176 6.511356 7.659732 7.786562 20 C 2.814935 2.951308 4.396356 5.243511 5.292780 21 N 2.107057 2.863919 5.113688 5.917697 5.767610 22 C 2.861464 3.697676 6.701400 7.921594 8.235152 23 H 4.428493 3.700695 2.922755 3.622642 3.966570 24 H 5.865556 4.246814 1.084966 2.152268 3.393634 25 H 7.461470 5.953474 2.143599 1.083690 2.150990 26 H 7.357227 6.163829 3.388297 2.147662 1.083848 27 H 5.602307 4.810594 3.866543 3.392278 2.148894 28 H 3.188557 2.382799 3.395087 3.870469 3.397576 29 H 6.192159 5.903478 4.966175 5.292587 5.536199 30 H 8.063252 7.970176 7.150463 7.508474 7.890154 31 H 8.401488 8.440903 8.248348 8.932094 9.522092 32 H 7.031087 7.083786 7.631508 8.634735 9.339890 33 H 4.767097 4.623120 5.610057 6.770121 7.434274 34 H 2.558741 4.005899 7.421171 8.156356 7.702286 35 H 2.529786 3.354291 6.893965 7.711870 7.386659 36 H 2.560915 3.229523 6.139703 6.729696 6.172400 37 H 3.181865 4.031924 6.618456 7.759495 8.043297 38 H 3.232888 3.512414 6.190040 7.488540 7.969877 39 H 3.717157 4.686243 7.768247 9.005183 9.327555 11 12 13 14 15 11 C 0.000000 12 C 1.390582 0.000000 13 C 6.138078 5.626924 0.000000 14 C 7.499210 7.014866 1.389146 0.000000 15 C 8.445843 7.788826 2.405032 1.389260 0.000000 16 C 8.234848 7.385084 2.775196 2.406084 1.390246 17 C 7.020585 6.084885 2.408934 2.783722 2.410354 18 C 5.584963 4.528857 7.624746 8.803862 9.141732 19 O 6.808726 5.483181 6.215637 7.118167 7.013411 20 C 4.521120 3.512465 3.309328 4.526805 5.021570 21 N 4.765407 3.724448 4.333004 5.475511 5.919905 22 C 7.423304 6.106300 5.651895 6.361433 6.032154 23 H 3.719432 3.057700 2.616605 3.990286 4.770436 24 H 3.867646 3.399298 5.305525 6.447867 6.986753 25 H 3.392400 3.871875 6.271360 7.394817 8.272013 26 H 2.147059 3.391876 6.922542 8.155938 9.234716 27 H 1.083806 2.144010 6.756895 8.102169 9.106744 28 H 2.158503 1.082548 5.923458 7.300321 8.005048 29 H 5.483187 5.186393 1.085818 2.147562 3.388714 30 H 7.941275 7.621420 2.145459 1.083857 2.149858 31 H 9.487026 8.862404 3.387437 2.146835 1.084008 32 H 9.150995 8.224007 3.859104 3.388895 2.148620 33 H 7.101930 6.016579 3.382584 3.866186 3.399474 34 H 6.378608 5.397791 7.973951 9.072040 9.383668 35 H 6.138865 5.060158 8.471033 9.653326 9.918392 36 H 4.828188 3.951887 7.659909 8.910312 9.403185 37 H 7.270529 6.042781 4.768301 5.405894 5.106458 38 H 7.297451 5.959850 5.561774 6.285102 5.903466 39 H 8.499187 7.177049 6.472841 7.028585 6.534762 16 17 18 19 20 16 C 0.000000 17 C 1.388852 0.000000 18 C 8.384294 7.138961 0.000000 19 O 5.976134 4.868707 3.188404 0.000000 20 C 4.517679 3.301999 4.317161 3.441324 0.000000 21 N 5.378356 4.214196 3.361277 2.914566 1.154225 22 C 4.880839 3.913743 4.544661 1.395165 3.542755 23 H 4.526674 3.382852 5.847863 5.182805 2.070081 24 H 6.523251 5.397725 7.111996 6.701835 4.793726 25 H 8.167970 7.168076 8.336528 8.602401 6.134247 26 H 9.238954 8.173012 7.729385 8.805046 6.210441 27 H 8.954672 7.761625 5.576211 7.216637 5.005042 28 H 7.525891 6.202232 3.483113 4.805624 3.274392 29 H 3.860981 3.392750 7.592103 6.634894 3.387031 30 H 3.390358 3.867545 9.594235 8.086209 5.330723 31 H 2.149634 3.392489 10.142428 7.921931 6.069929 32 H 1.083918 2.143286 8.901453 6.225932 5.318705 33 H 2.160071 1.082832 6.691034 4.176446 3.361826 34 H 8.668252 7.514416 1.093568 3.432007 4.731463 35 H 9.064472 7.795572 1.094953 3.531787 5.172321 36 H 8.760634 7.488200 1.094487 4.077473 4.416175 37 H 4.059993 3.165477 4.905112 2.075183 2.988558 38 H 4.653374 3.618792 5.036193 2.074372 3.722966 39 H 5.343942 4.590333 5.177444 2.042845 4.567004 21 22 23 24 25 21 N 0.000000 22 C 3.389834 0.000000 23 H 3.118716 5.109352 0.000000 24 H 5.618634 6.706552 3.255917 0.000000 25 H 6.890387 8.767804 4.339611 2.476522 0.000000 26 H 6.661564 9.269978 4.846018 4.288637 2.476736 27 H 5.054284 7.953115 4.480456 4.951441 4.288834 28 H 3.150760 5.616558 3.486421 4.285275 4.954048 29 H 4.363857 6.273519 2.385827 5.161478 5.721107 30 H 6.240579 7.381244 4.671349 7.107399 7.748517 31 H 6.926271 6.871386 5.832955 7.967031 9.197418 32 H 6.089709 4.983776 5.476173 7.232639 9.029954 33 H 4.143020 3.129309 3.704431 5.304544 7.336882 34 H 3.642836 4.763506 6.460934 8.047642 9.233517 35 H 4.303992 4.910932 6.594711 7.448528 8.763837 36 H 3.526022 5.364987 5.700816 6.886831 7.810760 37 H 2.968078 1.100870 4.601954 6.656312 8.582773 38 H 3.840110 1.098631 4.899280 6.046165 8.263432 39 H 4.339052 1.095059 6.162681 7.728672 9.839667 26 27 28 29 30 26 H 0.000000 27 H 2.475280 0.000000 28 H 4.293893 2.484476 0.000000 29 H 6.117516 6.028322 5.555358 0.000000 30 H 8.396213 8.477913 7.951075 2.469602 0.000000 31 H 10.197115 10.135057 9.081458 4.283532 2.476493 32 H 10.204137 9.891274 8.320136 4.944874 4.286951 33 H 8.405184 7.873801 6.054893 4.276029 4.949910 34 H 8.513320 6.266205 4.335977 7.958988 9.827959 35 H 8.252518 6.167741 4.067050 8.481999 10.488536 36 H 6.945282 4.679294 2.875000 7.473849 9.626423 37 H 9.037810 7.782036 5.614541 5.424182 6.397476 38 H 9.031512 7.952839 5.625367 6.227189 7.347668 39 H 10.362722 9.002249 6.644991 7.166844 8.041788 31 32 33 34 35 31 H 0.000000 32 H 2.477093 0.000000 33 H 4.297770 2.488580 0.000000 34 H 10.336417 9.157179 7.114005 0.000000 35 H 10.921349 9.508589 7.230077 1.762691 0.000000 36 H 10.429338 9.380618 7.147022 1.767748 1.760605 37 H 5.942806 4.270179 2.612371 5.044138 5.471120 38 H 6.761244 4.712234 2.652081 5.449530 5.296946 39 H 7.261851 5.247877 3.790876 5.245368 5.441783 36 37 38 39 36 H 0.000000 37 H 5.606180 0.000000 38 H 5.781870 1.772552 0.000000 39 H 6.100749 1.770732 1.776543 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2881520 0.2201177 0.1468902 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.6838382074 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.6526633808 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46441226 A.U. after 6 cycles Convg = 0.7762D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14333856D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160210 -0.000025247 -0.000187519 2 16 0.000020068 -0.000276193 -0.000394591 3 7 0.000039651 -0.000460921 -0.000194646 4 6 0.000114655 -0.000077221 -0.000002645 5 6 0.000099108 0.000102181 0.000203967 6 13 -0.000149779 -0.000042234 -0.000035505 7 8 -0.000185374 -0.000045693 -0.000086043 8 6 -0.000100755 -0.000065058 -0.000002053 9 6 -0.000196931 -0.000059733 0.000081578 10 6 -0.000018723 -0.000000463 -0.000031049 11 6 0.000281975 0.000044984 -0.000247025 12 6 0.000365956 0.000042232 -0.000328848 13 6 0.000068388 0.000257850 0.000344326 14 6 0.000062644 0.000170713 0.000183430 15 6 0.000109435 -0.000027361 -0.000067554 16 6 0.000147857 0.000010240 -0.000004380 17 6 0.000149098 0.000091009 0.000152997 18 6 -0.000540941 -0.000181567 0.000932662 19 8 -0.000006699 0.000116795 0.000018503 20 6 0.000024837 0.000108899 -0.000254351 21 7 -0.000413121 0.000367499 -0.000225647 22 6 0.000077051 -0.000014587 -0.000160414 23 1 0.000007099 -0.000004196 0.000015810 24 1 -0.000024210 -0.000008184 0.000009915 25 1 -0.000037530 -0.000008213 0.000021866 26 1 -0.000010653 0.000000006 0.000004483 27 1 0.000037048 0.000006839 -0.000030320 28 1 0.000044573 0.000006853 -0.000043327 29 1 0.000003617 0.000031808 0.000044785 30 1 0.000001370 0.000019478 0.000018176 31 1 0.000003241 -0.000017508 -0.000025655 32 1 0.000016759 -0.000006330 -0.000010212 33 1 0.000017720 0.000005315 0.000013989 34 1 -0.000109221 -0.000028769 0.000081515 35 1 -0.000002313 -0.000003003 0.000143491 36 1 -0.000079972 -0.000020502 0.000116627 37 1 -0.000010551 0.000028548 -0.000004435 38 1 0.000018504 -0.000034254 0.000004895 39 1 0.000015910 -0.000004016 -0.000056797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000932662 RMS 0.000166756 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000918 Magnitude of corrector gradient = 0.0017716948 Magnitude of analytic gradient = 0.0018037398 Magnitude of difference = 0.0000762403 Angle between gradients (degrees)= 2.2174 Pt 24 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.900520 -1.382183 -0.639789 2 16 0 1.090847 0.003760 -1.496545 3 7 0 -0.455217 -0.147399 -1.176202 4 6 0 -0.890747 -0.566581 0.142604 5 6 0 -2.401573 -0.715543 0.209264 6 13 0 1.329042 2.556759 0.375905 7 8 0 1.804854 1.198324 -0.708582 8 6 0 1.695707 -2.644188 -1.187339 9 6 0 2.225089 -3.757390 -0.548880 10 6 0 2.937309 -3.606576 0.636351 11 6 0 3.130675 -2.341642 1.177597 12 6 0 2.618291 -1.219244 0.536190 13 6 0 -2.966221 -1.639110 1.082671 14 6 0 -4.346786 -1.772718 1.159883 15 6 0 -5.164912 -0.981581 0.363110 16 6 0 -4.599612 -0.063966 -0.515081 17 6 0 -3.219585 0.069551 -0.596396 18 6 0 2.891925 3.237178 1.295953 19 8 0 0.113696 3.598304 -0.226223 20 6 0 -0.412313 0.465515 1.095729 21 7 0 0.135642 1.339119 1.614171 22 6 0 -1.167170 3.398493 -0.741895 23 1 0 -0.424973 -1.508539 0.472851 24 1 0 1.126519 -2.754510 -2.104401 25 1 0 2.079784 -4.742514 -0.976428 26 1 0 3.347542 -4.477286 1.134647 27 1 0 3.687911 -2.223416 2.099628 28 1 0 2.784011 -0.225359 0.931956 29 1 0 -2.326891 -2.262332 1.700624 30 1 0 -4.781424 -2.497460 1.838549 31 1 0 -6.242310 -1.085583 0.422389 32 1 0 -5.235695 0.548486 -1.143712 33 1 0 -2.760677 0.762379 -1.290601 34 1 0 2.630012 3.952985 2.080148 35 1 0 3.547122 3.755074 0.587884 36 1 0 3.483165 2.439140 1.755818 37 1 0 -1.812609 2.849494 -0.039093 38 1 0 -1.148685 2.831165 -1.682530 39 1 0 -1.641002 4.366394 -0.936360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819462 0.000000 3 N 2.713287 1.586122 0.000000 4 C 3.011398 2.634163 1.450741 0.000000 5 C 4.435460 3.952743 2.455729 1.519615 0.000000 6 Al 4.107735 3.174998 3.592365 3.838899 4.965201 7 O 2.583196 1.599273 2.671620 3.332517 4.711619 8 C 1.390833 2.733696 3.295536 3.574206 4.738975 9 C 2.399003 4.041141 4.539781 4.513075 5.588705 10 C 2.766114 4.581833 5.173054 4.913183 6.086390 11 C 2.395148 4.100347 4.818059 4.515959 5.847020 12 C 1.387325 2.821496 3.677987 3.590854 5.055654 13 C 5.168950 5.080470 3.692269 2.518260 1.390915 14 C 6.513077 6.307165 4.821127 3.799188 2.409388 15 C 7.147490 6.600283 5.024596 4.299922 2.780375 16 C 6.633624 5.774875 4.197624 3.800111 2.404288 17 C 5.322113 4.403909 2.832838 2.524732 1.390900 18 C 5.105730 4.636477 5.363792 5.487021 6.695223 19 O 5.307450 3.935643 3.905945 4.300140 5.012535 20 C 3.431503 3.031929 2.353545 1.484105 2.477473 21 N 3.949761 3.517407 3.216368 2.617379 3.554273 22 C 5.681198 4.146365 3.642642 4.071923 4.399289 23 H 2.581056 2.909172 2.138456 1.101496 2.145989 24 H 2.151150 2.824679 3.187549 3.728998 4.685922 25 H 3.381905 4.876027 5.251783 5.245446 6.140433 26 H 3.849955 5.665300 6.208778 5.851569 6.932487 27 H 3.377402 4.963619 5.675069 5.247776 6.552021 28 H 2.142237 2.969330 3.865618 3.774037 5.258598 29 H 4.911537 5.199807 4.031406 2.713947 2.149951 30 H 7.213485 7.201563 5.773004 4.662820 3.390205 31 H 8.217169 7.657948 6.076687 5.383945 3.864403 32 H 7.409925 6.359744 4.830971 4.666535 3.385344 33 H 5.171988 3.930922 2.481114 2.704967 2.136071 34 H 6.032763 5.546002 6.077465 6.047834 7.114225 35 H 5.532621 4.944744 5.861741 6.210448 7.450956 36 H 4.779771 4.715096 5.549574 5.546884 6.853758 37 H 5.661736 4.318845 3.480933 3.542938 3.621884 38 H 5.304457 3.611691 3.099856 3.865530 4.210433 39 H 6.758437 5.177778 4.673108 5.105026 5.264694 6 7 8 9 10 6 Al 0.000000 7 O 1.802181 0.000000 8 C 5.443164 3.873760 0.000000 9 C 6.444114 4.976062 1.388198 0.000000 10 C 6.375034 5.116479 2.406992 1.390961 0.000000 11 C 5.280429 4.224551 2.782730 2.409388 1.389387 12 C 3.993252 2.838270 2.419128 2.788219 2.410634 13 C 6.046000 5.832904 5.281732 5.839415 6.238732 14 C 7.181505 7.082437 6.540691 7.074485 7.529618 15 C 7.395367 7.380930 7.227465 7.946632 8.521223 16 C 6.543011 6.530543 6.836704 7.760095 8.407202 17 C 5.274616 5.150892 5.645679 6.655240 7.276051 18 C 1.937023 3.058890 6.495240 7.264438 6.875617 19 O 1.710099 2.975330 6.511160 7.659525 7.786342 20 C 2.814919 2.950996 4.396181 5.243430 5.292724 21 N 2.107168 2.863786 5.113609 5.917684 5.767614 22 C 2.861654 3.697942 6.701379 7.921574 8.235126 23 H 4.428614 3.700678 2.922878 3.622719 3.966539 24 H 5.865366 4.246568 1.084965 2.152271 3.393626 25 H 7.461354 5.953224 2.143588 1.083688 2.150990 26 H 7.357162 6.163597 3.388277 2.147653 1.083848 27 H 5.602282 4.810431 3.866533 3.392273 2.148887 28 H 3.188465 2.382643 3.395078 3.870467 3.397575 29 H 6.192283 5.903535 4.966633 5.293014 5.536377 30 H 8.063637 7.970303 7.150577 7.508560 7.890136 31 H 8.402035 8.441100 8.248187 8.931896 9.521900 32 H 7.031228 7.083851 7.631475 8.634680 9.339762 33 H 4.766848 4.623079 5.610233 6.770253 7.434242 34 H 2.558596 4.005753 7.421057 8.156324 7.702334 35 H 2.529975 3.354593 6.894179 7.712141 7.387024 36 H 2.560906 3.229493 6.139821 6.729886 6.172670 37 H 3.182435 4.032446 6.618708 7.759755 8.043555 38 H 3.232891 3.512568 6.189933 7.488429 7.969759 39 H 3.717254 4.686414 7.768197 9.005147 9.327519 11 12 13 14 15 11 C 0.000000 12 C 1.390581 0.000000 13 C 6.137972 5.626873 0.000000 14 C 7.499094 7.014815 1.389163 0.000000 15 C 8.445704 7.788754 2.405069 1.389272 0.000000 16 C 8.234701 7.384982 2.775222 2.406088 1.390252 17 C 7.020449 6.084780 2.408938 2.783712 2.410358 18 C 5.585181 4.528997 7.625060 8.804345 9.142250 19 O 6.808512 5.482978 6.215271 7.117940 7.013299 20 C 4.521017 3.512273 3.309390 4.527016 5.021754 21 N 4.765377 3.724354 4.332885 5.475588 5.920023 22 C 7.423279 6.106285 5.651819 6.361457 6.032248 23 H 3.719322 3.057640 2.616652 3.990291 4.770403 24 H 3.867636 3.399286 5.305852 6.447987 6.986701 25 H 3.392400 3.871877 6.271616 7.394884 8.271916 26 H 2.147056 3.391871 6.922539 8.155857 9.234559 27 H 1.083804 2.144011 6.756706 8.102012 9.106597 28 H 2.158511 1.082544 5.923392 7.300310 8.005050 29 H 5.483144 5.186402 1.085824 2.147579 3.388750 30 H 7.941186 7.621401 2.145479 1.083858 2.149854 31 H 9.486878 8.862340 3.387495 2.146873 1.084028 32 H 9.150817 8.223870 3.859128 3.388908 2.148634 33 H 7.101758 6.016419 3.382575 3.866178 3.399486 34 H 6.378682 5.397768 7.973976 9.072280 9.383975 35 H 6.139311 5.060558 8.471462 9.653882 9.918969 36 H 4.828506 3.952123 7.660276 8.910837 9.403733 37 H 7.270783 6.043051 4.768305 5.405963 5.106548 38 H 7.297341 5.959752 5.561756 6.285133 5.903537 39 H 8.499145 7.177001 6.472925 7.028811 6.535089 16 17 18 19 20 16 C 0.000000 17 C 1.388853 0.000000 18 C 8.384540 7.139005 0.000000 19 O 5.975863 4.868253 3.188414 0.000000 20 C 4.517580 3.301643 4.317429 3.440728 0.000000 21 N 5.378195 4.213781 3.361694 2.914009 1.154218 22 C 4.880750 3.913493 4.544788 1.395156 3.542461 23 H 4.526633 3.382826 5.848174 5.182540 2.070031 24 H 6.523307 5.397965 7.111919 6.701612 4.793475 25 H 8.167985 7.168243 8.336592 8.602183 6.134162 26 H 9.238844 8.172967 7.729590 8.804821 6.210419 27 H 8.954494 7.761426 5.576520 7.216440 5.004998 28 H 7.525812 6.202096 3.483289 4.805451 3.274235 29 H 3.861012 3.392769 7.592391 6.634475 3.387130 30 H 3.390357 3.867537 9.594829 8.086026 5.331053 31 H 2.149654 3.392510 10.143156 7.922015 6.070268 32 H 1.083917 2.143276 8.901642 6.225686 5.318551 33 H 2.160083 1.082833 6.690799 4.175810 3.361177 34 H 8.668250 7.514168 1.093590 3.431761 4.731518 35 H 9.064815 7.795763 1.094926 3.532104 5.172643 36 H 8.760924 7.488305 1.094489 4.077434 4.416522 37 H 4.059826 3.165161 4.905638 2.075184 2.988646 38 H 4.653344 3.618677 5.036143 2.074353 3.722535 39 H 5.344056 4.590246 5.177429 2.042847 4.566828 21 22 23 24 25 21 N 0.000000 22 C 3.389600 0.000000 23 H 3.118662 5.109347 0.000000 24 H 5.618488 6.706480 3.256041 0.000000 25 H 6.890366 8.767765 4.339678 2.476529 0.000000 26 H 6.661592 9.269947 4.845957 4.288628 2.476731 27 H 5.054299 7.953107 4.480320 4.951429 4.288829 28 H 3.150693 5.616575 3.486389 4.285248 4.954044 29 H 4.363713 6.273419 2.385984 5.162025 5.721599 30 H 6.240770 7.381312 4.671376 7.107512 7.748582 31 H 6.926600 6.871647 5.832910 7.966783 9.197123 32 H 6.089522 4.983662 5.476100 7.232598 9.029888 33 H 4.142341 3.128807 3.704368 5.304816 7.337071 34 H 3.642981 4.763400 6.461004 8.047448 9.233477 35 H 4.304452 4.911213 6.595180 7.448651 8.764083 36 H 3.526474 5.365123 5.701203 6.886877 7.810941 37 H 2.968198 1.100874 4.602181 6.656488 8.583001 38 H 3.839783 1.098634 4.899230 6.046014 8.263304 39 H 4.338902 1.095065 6.162746 7.728568 9.839617 26 27 28 29 30 26 H 0.000000 27 H 2.475272 0.000000 28 H 4.293895 2.484497 0.000000 29 H 6.117642 6.028148 5.555306 0.000000 30 H 8.396146 8.477788 7.951110 2.469623 0.000000 31 H 10.196872 10.134943 9.081526 4.283587 2.476508 32 H 10.203982 9.891078 8.320031 4.944904 4.286960 33 H 8.405132 7.873557 6.054663 4.276034 4.949904 34 H 8.513418 6.266375 4.335968 7.958962 9.828325 35 H 8.252911 6.168268 4.067502 8.482417 10.489186 36 H 6.945588 4.679696 2.875260 7.474198 9.627060 37 H 9.038060 7.782304 5.614853 5.424192 6.397602 38 H 9.031390 7.952746 5.625298 6.227167 7.347722 39 H 10.362689 9.002229 6.644964 7.166877 8.042067 31 32 33 34 35 31 H 0.000000 32 H 2.477121 0.000000 33 H 4.297798 2.488582 0.000000 34 H 10.336993 9.157140 7.113468 0.000000 35 H 10.922103 9.508864 7.230024 1.762700 0.000000 36 H 10.430080 9.380851 7.146870 1.767706 1.760638 37 H 5.943067 4.269934 2.611733 5.044379 5.471736 38 H 6.761406 4.712175 2.651792 5.449291 5.297074 39 H 7.262388 5.247974 3.790525 5.245168 5.441844 36 37 38 39 36 H 0.000000 37 H 5.606721 0.000000 38 H 5.781864 1.772574 0.000000 39 H 6.100756 1.770741 1.776535 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2881591 0.2201154 0.1468885 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.6876891771 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.6565143727 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46441160 A.U. after 7 cycles Convg = 0.4347D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14335014D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158545 -0.000031398 -0.000191496 2 16 0.000018953 -0.000290366 -0.000399022 3 7 0.000043063 -0.000438326 -0.000161713 4 6 0.000116752 -0.000076316 0.000002194 5 6 0.000104750 0.000097136 0.000187252 6 13 -0.000174111 -0.000036994 -0.000026540 7 8 -0.000207086 -0.000034661 -0.000107102 8 6 -0.000101141 -0.000075687 -0.000003275 9 6 -0.000201529 -0.000066369 0.000085108 10 6 -0.000020757 -0.000005607 -0.000027295 11 6 0.000287407 0.000047942 -0.000250320 12 6 0.000371839 0.000039522 -0.000335076 13 6 0.000064507 0.000256312 0.000333705 14 6 0.000067824 0.000176850 0.000180484 15 6 0.000110159 -0.000026572 -0.000066762 16 6 0.000147199 0.000006435 -0.000005414 17 6 0.000140620 0.000084488 0.000139870 18 6 -0.000566298 -0.000184207 0.000970310 19 8 0.000002266 0.000132910 0.000001853 20 6 0.000029636 0.000109371 -0.000214778 21 7 -0.000396424 0.000369607 -0.000223933 22 6 0.000083845 -0.000015890 -0.000163400 23 1 0.000006522 -0.000001933 0.000013417 24 1 -0.000022379 -0.000010122 0.000008460 25 1 -0.000034582 -0.000009879 0.000020812 26 1 -0.000009062 -0.000000083 0.000004777 27 1 0.000035986 0.000007275 -0.000028000 28 1 0.000041173 0.000006969 -0.000040329 29 1 0.000002542 0.000028857 0.000035032 30 1 0.000003870 0.000019367 0.000018521 31 1 0.000016972 -0.000009855 -0.000018317 32 1 0.000014250 -0.000005324 -0.000008599 33 1 0.000012891 0.000002173 0.000007731 34 1 -0.000101803 -0.000030641 0.000071868 35 1 0.000001632 -0.000001138 0.000131308 36 1 -0.000076026 -0.000020483 0.000109817 37 1 -0.000003794 0.000027888 -0.000003636 38 1 0.000015002 -0.000034696 0.000006629 39 1 0.000016789 -0.000006555 -0.000054140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000970310 RMS 0.000168311 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000833 Magnitude of corrector gradient = 0.0018296907 Magnitude of analytic gradient = 0.0018205581 Magnitude of difference = 0.0000647465 Angle between gradients (degrees)= 2.0124 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0001477918 Current lowest Hessian eigenvalue = 0.0000258719 Pt 24 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.900503 -1.382209 -0.639791 2 16 0 1.090836 0.003761 -1.496534 3 7 0 -0.455210 -0.147279 -1.176096 4 6 0 -0.890750 -0.566559 0.142641 5 6 0 -2.401572 -0.715568 0.209186 6 13 0 1.329002 2.556765 0.375925 7 8 0 1.804819 1.198367 -0.708640 8 6 0 1.695705 -2.644225 -1.187335 9 6 0 2.225090 -3.757419 -0.548858 10 6 0 2.937312 -3.606589 0.636370 11 6 0 3.130685 -2.341644 1.177593 12 6 0 2.618286 -1.219259 0.536179 13 6 0 -2.966208 -1.639150 1.082578 14 6 0 -4.346766 -1.772715 1.159874 15 6 0 -5.164905 -0.981536 0.363165 16 6 0 -4.599628 -0.063978 -0.515096 17 6 0 -3.219603 0.069498 -0.596492 18 6 0 2.891871 3.237157 1.296010 19 8 0 0.113741 3.598359 -0.226299 20 6 0 -0.412312 0.465492 1.095873 21 7 0 0.135734 1.339096 1.614220 22 6 0 -1.167146 3.398477 -0.741895 23 1 0 -0.424970 -1.508530 0.472839 24 1 0 1.126536 -2.754569 -2.104407 25 1 0 2.079802 -4.742550 -0.976399 26 1 0 3.347559 -4.477289 1.134673 27 1 0 3.687928 -2.223400 2.099619 28 1 0 2.783994 -0.225371 0.931947 29 1 0 -2.326861 -2.262411 1.700467 30 1 0 -4.781380 -2.497437 1.838575 31 1 0 -6.242292 -1.085426 0.422587 32 1 0 -5.235733 0.548487 -1.143691 33 1 0 -2.760726 0.762293 -1.290748 34 1 0 2.629989 3.953000 2.080171 35 1 0 3.547096 3.755005 0.587919 36 1 0 3.483091 2.439109 1.755886 37 1 0 -1.812529 2.849527 -0.039005 38 1 0 -1.148708 2.831053 -1.682474 39 1 0 -1.641006 4.366351 -0.936419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819472 0.000000 3 N 2.713311 1.586112 0.000000 4 C 3.011408 2.634168 1.450710 0.000000 5 C 4.435428 3.952698 2.455663 1.519610 0.000000 6 Al 4.107774 3.175005 3.592219 3.838864 4.965193 7 O 2.583267 1.599260 2.671518 3.332527 4.711611 8 C 1.390838 2.733734 3.295649 3.574253 4.738953 9 C 2.399010 4.041175 4.539884 4.513116 5.588693 10 C 2.766122 4.581853 5.173110 4.913208 6.086393 11 C 2.395152 4.100349 4.818064 4.515971 5.847034 12 C 1.387325 2.821489 3.677962 3.590853 5.055651 13 C 5.168893 5.080411 3.692208 2.518225 1.390911 14 C 6.513037 6.307129 4.821099 3.799160 2.409387 15 C 7.147479 6.600271 5.024593 4.299911 2.780370 16 C 6.633625 5.774875 4.197625 3.800129 2.404288 17 C 5.322105 4.403893 2.832808 2.524765 1.390905 18 C 5.105750 4.636473 5.363644 5.486961 6.695204 19 O 5.307500 3.935651 3.905845 4.300194 5.012626 20 C 3.431565 3.032032 2.353544 1.484144 2.477554 21 N 3.949744 3.517403 3.216270 2.617391 3.554390 22 C 5.681184 4.146331 3.642495 4.071893 4.399287 23 H 2.581032 2.909144 2.138435 1.101495 2.145986 24 H 2.151161 2.824742 3.187733 3.729082 4.685913 25 H 3.381915 4.876070 5.251922 5.245506 6.140432 26 H 3.849963 5.665321 6.208840 5.851598 6.932501 27 H 3.377404 4.963612 5.675049 5.247778 6.552046 28 H 2.142240 2.969310 3.865539 3.774011 5.258591 29 H 4.911433 5.199712 4.031312 2.713881 2.149936 30 H 7.213431 7.201517 5.772973 4.662775 3.390199 31 H 8.217168 7.657945 6.076695 5.383920 3.864385 32 H 7.409951 6.359772 4.830998 4.666568 3.385348 33 H 5.172010 3.930934 2.481102 2.705044 2.136087 34 H 6.032811 5.546017 6.077337 6.047814 7.114262 35 H 5.532586 4.944693 5.861572 6.210368 7.450913 36 H 4.779783 4.715086 5.549427 5.546809 6.853724 37 H 5.661725 4.318830 3.480824 3.542925 3.621943 38 H 5.304380 3.611607 3.099648 3.865405 4.210293 39 H 6.758418 5.177729 4.672945 5.104984 5.264672 6 7 8 9 10 6 Al 0.000000 7 O 1.802201 0.000000 8 C 5.443212 3.873831 0.000000 9 C 6.444154 4.976140 1.388201 0.000000 10 C 6.375063 5.116561 2.406997 1.390963 0.000000 11 C 5.280450 4.224627 2.782734 2.409389 1.389389 12 C 3.993281 2.838348 2.419129 2.788219 2.410635 13 C 6.045981 5.832895 5.281678 5.839368 6.238707 14 C 7.181456 7.082419 6.540671 7.074469 7.529605 15 C 7.395307 7.380907 7.227487 7.946656 8.521237 16 C 6.543001 6.530537 6.836724 7.760117 8.407225 17 C 5.274646 5.150896 5.645675 6.655241 7.276068 18 C 1.937021 3.058917 6.495266 7.264450 6.875613 19 O 1.710103 2.975292 6.511226 7.659590 7.786401 20 C 2.814946 2.951109 4.396261 5.243472 5.292728 21 N 2.107126 2.863796 5.113616 5.917667 5.767567 22 C 2.861600 3.697860 6.701387 7.921577 8.235116 23 H 4.428593 3.700695 2.922883 3.622731 3.966552 24 H 5.865433 4.246637 1.084965 2.152269 3.393628 25 H 7.461400 5.953302 2.143593 1.083690 2.150990 26 H 7.357186 6.163678 3.388283 2.147656 1.083848 27 H 5.602288 4.810500 3.866537 3.392277 2.148891 28 H 3.188487 2.382717 3.395082 3.870467 3.397573 29 H 6.192269 5.903521 4.966510 5.292898 5.536302 30 H 8.063564 7.970275 7.150546 7.508529 7.890103 31 H 8.401918 8.441054 8.248243 8.931955 9.521928 32 H 7.031227 7.083854 7.631524 8.634729 9.339805 33 H 4.766948 4.623116 5.610244 6.770270 7.434283 34 H 2.558612 4.005793 7.421110 8.156366 7.702363 35 H 2.529953 3.354548 6.894151 7.712099 7.386965 36 H 2.560905 3.229540 6.139836 6.729886 6.172654 37 H 3.182309 4.032362 6.618737 7.759771 8.043541 38 H 3.232845 3.512454 6.189872 7.488361 7.969682 39 H 3.717229 4.686333 7.768191 9.005140 9.327510 11 12 13 14 15 11 C 0.000000 12 C 1.390580 0.000000 13 C 6.137966 5.626850 0.000000 14 C 7.499084 7.014788 1.389156 0.000000 15 C 8.445709 7.788743 2.405053 1.389266 0.000000 16 C 8.234725 7.384994 2.775210 2.406085 1.390249 17 C 7.020480 6.084799 2.408934 2.783714 2.410355 18 C 5.585166 4.528999 7.625026 8.804272 9.142166 19 O 6.808561 5.483025 6.215364 7.118008 7.013345 20 C 4.521008 3.512288 3.309393 4.526985 5.021742 21 N 4.765314 3.724301 4.332971 5.475637 5.920071 22 C 7.423259 6.106263 5.651815 6.361441 6.032225 23 H 3.719334 3.057630 2.616627 3.990275 4.770402 24 H 3.867641 3.399292 5.305807 6.447992 6.986758 25 H 3.392402 3.871878 6.271578 7.394887 8.271967 26 H 2.147057 3.391872 6.922528 8.155856 9.234585 27 H 1.083805 2.144010 6.756718 8.102008 9.106599 28 H 2.158506 1.082545 5.923368 7.300271 8.005017 29 H 5.483109 5.186349 1.085820 2.147570 3.388733 30 H 7.941154 7.621353 2.145468 1.083857 2.149856 31 H 9.486876 8.862317 3.387466 2.146853 1.084015 32 H 9.150857 8.223899 3.859116 3.388902 2.148628 33 H 7.101821 6.016476 3.382578 3.866179 3.399478 34 H 6.378706 5.397806 7.974006 9.072259 9.383930 35 H 6.139238 5.060500 8.471406 9.653801 9.918885 36 H 4.828480 3.952117 7.660222 8.910743 9.403633 37 H 7.270745 6.043010 4.768349 5.405996 5.106585 38 H 7.297259 5.959672 5.561613 6.284997 5.903415 39 H 8.499134 7.176988 6.472909 7.028777 6.535035 16 17 18 19 20 16 C 0.000000 17 C 1.388852 0.000000 18 C 8.384519 7.139029 0.000000 19 O 5.975949 4.868376 3.188401 0.000000 20 C 4.517651 3.301786 4.317384 3.440891 0.000000 21 N 5.378313 4.213954 3.361575 2.914149 1.154219 22 C 4.880775 3.913543 4.544744 1.395157 3.542537 23 H 4.526645 3.382840 5.848127 5.182598 2.070047 24 H 6.523353 5.397970 7.111963 6.701696 4.793603 25 H 8.168024 7.168251 8.336608 8.602256 6.134219 26 H 9.238876 8.172993 7.729577 8.804880 6.210412 27 H 8.954519 7.761467 5.576484 7.216480 5.004958 28 H 7.525813 6.202116 3.483286 4.805487 3.274223 29 H 3.860997 3.392758 7.592364 6.634576 3.387106 30 H 3.390357 3.867538 9.594723 8.086077 5.330976 31 H 2.149640 3.392495 10.143004 7.921999 6.070200 32 H 1.083917 2.143278 8.901631 6.225770 5.318640 33 H 2.160075 1.082833 6.690898 4.175989 3.361413 34 H 8.668269 7.514243 1.093582 3.431775 4.731507 35 H 9.064788 7.795768 1.094933 3.532055 5.172603 36 H 8.760887 7.488313 1.094489 4.077430 4.416440 37 H 4.059938 3.165314 4.905497 2.075173 2.988675 38 H 4.653260 3.618584 5.036126 2.074363 3.722549 39 H 5.344041 4.590258 5.177431 2.042846 4.566903 21 22 23 24 25 21 N 0.000000 22 C 3.389664 0.000000 23 H 3.118672 5.109317 0.000000 24 H 5.618537 6.706518 3.256068 0.000000 25 H 6.890365 8.767781 4.339707 2.476527 0.000000 26 H 6.661540 9.269938 4.845981 4.288630 2.476731 27 H 5.054213 7.953078 4.480333 4.951434 4.288831 28 H 3.150609 5.616541 3.486363 4.285259 4.954046 29 H 4.363790 6.273414 2.385917 5.161903 5.721485 30 H 6.240779 7.381281 4.671346 7.107510 7.748576 31 H 6.926580 6.871573 5.832905 7.966892 9.197226 32 H 6.089647 4.983702 5.476124 7.232678 9.029957 33 H 4.142586 3.128929 3.704407 5.304824 7.337085 34 H 3.642927 4.763380 6.461007 8.047518 9.233522 35 H 4.304335 4.911170 6.595101 7.448642 8.764045 36 H 3.526315 5.365072 5.701141 6.886908 7.810943 37 H 2.968212 1.100872 4.602170 6.656566 8.583040 38 H 3.839781 1.098635 4.899097 6.045985 8.263249 39 H 4.338991 1.095063 6.162709 7.728582 9.839618 26 27 28 29 30 26 H 0.000000 27 H 2.475275 0.000000 28 H 4.293892 2.484486 0.000000 29 H 6.117585 6.028145 5.555267 0.000000 30 H 8.396126 8.477759 7.951046 2.469610 0.000000 31 H 10.196913 10.134924 9.081464 4.283558 2.476502 32 H 10.204032 9.891115 8.320046 4.944889 4.286957 33 H 8.405179 7.873632 6.054731 4.276032 4.949904 34 H 8.513440 6.266381 4.336004 7.959012 9.828270 35 H 8.252843 6.168176 4.067441 8.482360 10.489074 36 H 6.945563 4.679648 2.875251 7.474149 9.626931 37 H 9.038045 7.782244 5.614781 5.424224 6.397609 38 H 9.031312 7.952658 5.625217 6.227015 7.347577 39 H 10.362682 9.002215 6.644948 7.166872 8.042022 31 32 33 34 35 31 H 0.000000 32 H 2.477108 0.000000 33 H 4.297778 2.488574 0.000000 34 H 10.336862 9.157161 7.113615 0.000000 35 H 10.921961 9.508855 7.230098 1.762697 0.000000 36 H 10.429914 9.380826 7.146953 1.767713 1.760632 37 H 5.943041 4.270064 2.611988 5.044257 5.471608 38 H 6.761264 4.712130 2.651757 5.449295 5.297069 39 H 7.262273 5.247963 3.790588 5.245196 5.441852 36 37 38 39 36 H 0.000000 37 H 5.606573 0.000000 38 H 5.781825 1.772566 0.000000 39 H 6.100749 1.770742 1.776541 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2881564 0.2201161 0.1468886 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.6862468674 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.6550720122 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46441139 A.U. after 5 cycles Convg = 0.8847D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14333636D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159589 -0.000029701 -0.000190673 2 16 0.000017039 -0.000284494 -0.000397873 3 7 0.000041765 -0.000445530 -0.000174305 4 6 0.000116187 -0.000075058 0.000002738 5 6 0.000102158 0.000099722 0.000193556 6 13 -0.000166440 -0.000038693 -0.000029989 7 8 -0.000198399 -0.000037577 -0.000100609 8 6 -0.000101616 -0.000072357 -0.000002318 9 6 -0.000200227 -0.000064902 0.000084896 10 6 -0.000019789 -0.000003662 -0.000028256 11 6 0.000286312 0.000046261 -0.000249760 12 6 0.000370535 0.000040090 -0.000333856 13 6 0.000067178 0.000256465 0.000335970 14 6 0.000066461 0.000174425 0.000182074 15 6 0.000112693 -0.000024257 -0.000064977 16 6 0.000147701 0.000007372 -0.000005818 17 6 0.000145428 0.000085624 0.000142775 18 6 -0.000558967 -0.000185288 0.000960204 19 8 0.000001020 0.000129287 0.000005293 20 6 0.000026773 0.000106749 -0.000231548 21 7 -0.000401639 0.000370121 -0.000221088 22 6 0.000081573 -0.000016713 -0.000162894 23 1 0.000006626 -0.000003124 0.000014362 24 1 -0.000022886 -0.000009198 0.000008940 25 1 -0.000035344 -0.000008866 0.000021036 26 1 -0.000009647 -0.000000031 0.000004628 27 1 0.000036005 0.000006916 -0.000028463 28 1 0.000041724 0.000007206 -0.000040718 29 1 0.000003434 0.000029034 0.000039031 30 1 0.000002512 0.000018960 0.000018066 31 1 0.000007649 -0.000013269 -0.000021023 32 1 0.000015003 -0.000005713 -0.000009335 33 1 0.000014988 0.000003355 0.000010240 34 1 -0.000103607 -0.000028665 0.000075846 35 1 -0.000000590 -0.000002326 0.000134400 36 1 -0.000076971 -0.000020078 0.000111330 37 1 -0.000006876 0.000027960 -0.000003896 38 1 0.000016359 -0.000033926 0.000006709 39 1 0.000016285 -0.000006121 -0.000054694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960204 RMS 0.000167941 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000036 Magnitude of corrector gradient = 0.0018115816 Magnitude of analytic gradient = 0.0018165567 Magnitude of difference = 0.0000195059 Angle between gradients (degrees)= 0.5957 Pt 24 Step number 5 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16906 NET REACTION COORDINATE UP TO THIS POINT = 4.09636 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.902651 -1.382575 -0.642337 2 16 0 1.090956 0.002327 -1.498540 3 7 0 -0.454724 -0.152517 -1.178198 4 6 0 -0.889187 -0.567613 0.142603 5 6 0 -2.400202 -0.714228 0.211821 6 13 0 1.328063 2.556529 0.375758 7 8 0 1.802851 1.197927 -0.709561 8 6 0 1.694341 -2.645144 -1.187367 9 6 0 2.222398 -3.758239 -0.547741 10 6 0 2.937066 -3.606596 0.635953 11 6 0 3.134522 -2.341005 1.174237 12 6 0 2.623230 -1.218698 0.531727 13 6 0 -2.965326 -1.635668 1.087165 14 6 0 -4.345896 -1.770357 1.162344 15 6 0 -5.163420 -0.981906 0.362269 16 6 0 -4.597649 -0.063859 -0.515135 17 6 0 -3.217662 0.070694 -0.594491 18 6 0 2.884452 3.234679 1.308800 19 8 0 0.113684 3.599565 -0.226160 20 6 0 -0.411938 0.466956 1.092650 21 7 0 0.130984 1.343330 1.611570 22 6 0 -1.166080 3.398280 -0.744092 23 1 0 -0.423924 -1.509004 0.475101 24 1 0 1.122843 -2.755949 -2.102938 25 1 0 2.074105 -4.743915 -0.973029 26 1 0 3.346052 -4.477258 1.135365 27 1 0 3.693714 -2.222291 2.095030 28 1 0 2.790852 -0.224233 0.925354 29 1 0 -2.326390 -2.257594 1.706822 30 1 0 -4.780987 -2.494374 1.841491 31 1 0 -6.240770 -1.087669 0.419071 32 1 0 -5.233319 0.547586 -1.145166 33 1 0 -2.758335 0.762926 -1.288992 34 1 0 2.613438 3.948283 2.092099 35 1 0 3.547215 3.754813 0.609361 36 1 0 3.470850 2.435828 1.773579 37 1 0 -1.813710 2.853808 -0.039750 38 1 0 -1.146068 2.825784 -1.681660 39 1 0 -1.638458 4.365593 -0.945039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819310 0.000000 3 N 2.712454 1.586102 0.000000 4 C 3.012416 2.634226 1.451061 0.000000 5 C 4.437433 3.953096 2.456126 1.519688 0.000000 6 Al 4.108918 3.176974 3.596114 3.838075 4.962326 7 O 2.583306 1.599607 2.672071 3.330223 4.708602 8 C 1.390874 2.733131 3.291163 3.572054 4.738295 9 C 2.398951 4.040549 4.534941 4.509837 5.586713 10 C 2.765919 4.581322 5.169724 4.911112 6.085401 11 C 2.395002 4.100135 4.817273 4.516572 5.848574 12 C 1.387270 2.821481 3.678911 3.593383 5.058824 13 C 5.172275 5.081567 3.692524 2.518589 1.390915 14 C 6.515488 6.307303 4.820453 3.799381 2.409280 15 C 7.148365 6.599132 5.023221 4.299879 2.780227 16 C 6.633935 5.773360 4.196587 3.799879 2.404209 17 C 5.322770 4.402973 2.832731 2.524389 1.390857 18 C 5.107828 4.641755 5.367341 5.482499 6.687660 19 O 5.309927 3.938799 3.912490 4.301989 5.012011 20 C 3.433404 3.031309 2.354215 1.483472 2.474722 21 N 3.955940 3.520316 3.219226 2.617311 3.549611 22 C 5.681904 4.146793 3.647277 4.073230 4.398812 23 H 2.584105 2.911055 2.138785 1.101472 2.146313 24 H 2.151188 2.823898 3.181465 3.725524 4.683863 25 H 3.381917 4.875404 5.245762 5.240920 6.136911 26 H 3.849765 5.664768 6.204986 5.848773 6.930567 27 H 3.377307 4.963569 5.675167 5.249086 6.554123 28 H 2.142035 2.969216 3.868312 3.778002 5.262724 29 H 4.916197 5.201908 4.032099 2.714474 2.149990 30 H 7.216406 7.202016 5.772294 4.663125 3.390116 31 H 8.217594 7.656339 6.074875 5.383896 3.864243 32 H 7.409481 6.357564 4.829721 4.666208 3.385282 33 H 5.171665 3.929307 2.481317 2.704350 2.136043 34 H 6.033275 5.548082 6.076596 6.038397 7.100073 35 H 5.537517 4.955563 5.871806 6.211513 7.449975 36 H 4.782897 4.721503 5.551815 5.539916 6.843332 37 H 5.667574 4.323898 3.490114 3.548820 3.624658 38 H 5.299544 3.606899 3.098662 3.861226 4.205925 39 H 6.758145 5.176307 4.676420 5.106946 5.265279 6 7 8 9 10 6 Al 0.000000 7 O 1.802537 0.000000 8 C 5.443796 3.874179 0.000000 9 C 6.444298 4.976523 1.388145 0.000000 10 C 6.375006 5.116668 2.406917 1.390998 0.000000 11 C 5.280786 4.224462 2.782768 2.409508 1.389410 12 C 3.994261 2.837938 2.419271 2.788403 2.410688 13 C 6.042665 5.830351 5.282521 5.838724 6.239100 14 C 7.178751 7.079677 6.539943 7.072379 7.529302 15 C 7.393244 7.377630 7.224723 7.942698 8.519494 16 C 6.540197 6.526585 6.834038 7.756452 8.405232 17 C 5.271089 5.146790 5.644028 6.652606 7.274416 18 C 1.937215 3.064637 6.497656 7.265395 6.874485 19 O 1.710248 2.975707 6.512970 7.660768 7.787393 20 C 2.812090 2.947469 4.395458 5.242412 5.293224 21 N 2.105251 2.864251 5.117232 5.921372 5.773015 22 C 2.860657 3.695578 6.700855 7.920612 8.234599 23 H 4.428079 3.699922 2.922612 3.620536 3.965100 24 H 5.865873 4.247004 1.084969 2.152265 3.393601 25 H 7.461387 5.953863 2.143596 1.083706 2.151050 26 H 7.356863 6.163841 3.388197 2.147657 1.083851 27 H 5.602617 4.810299 3.866578 3.392366 2.148889 28 H 3.189741 2.381519 3.395105 3.870704 3.397869 29 H 6.188904 5.901709 4.969186 5.294002 5.538098 30 H 8.061047 7.967928 7.150286 7.506876 7.890418 31 H 8.400552 8.437867 8.244535 8.927031 9.519701 32 H 7.028569 7.079575 7.628091 8.630455 9.337280 33 H 4.763092 4.618374 5.608171 6.767428 7.432074 34 H 2.556364 4.008841 7.421113 8.155498 7.700734 35 H 2.532803 3.364525 6.900784 7.716215 7.386700 36 H 2.561252 3.237376 6.143245 6.731540 6.171711 37 H 3.183042 4.033622 6.622833 7.763208 8.047563 38 H 3.229054 3.505855 6.184117 7.482092 7.963594 39 H 3.717185 4.683179 7.766383 9.003372 9.326884 11 12 13 14 15 11 C 0.000000 12 C 1.390615 0.000000 13 C 6.141110 5.631548 0.000000 14 C 7.502162 7.019311 1.389160 0.000000 15 C 8.447620 7.792093 2.405098 1.389288 0.000000 16 C 8.235645 7.387197 2.775326 2.406128 1.390233 17 C 7.021035 6.086618 2.409006 2.783675 2.410255 18 C 5.582911 4.528205 7.615071 8.794872 9.134756 19 O 6.810062 5.485241 6.213919 7.117012 7.013127 20 C 4.524233 3.516860 3.307695 4.526197 5.020881 21 N 4.773555 3.733810 4.328575 5.471682 5.915926 22 C 7.423918 6.107624 5.650789 6.360859 6.032312 23 H 3.720693 3.061476 2.617134 3.990297 4.770051 24 H 3.867674 3.399377 5.305177 6.445196 6.981517 25 H 3.392523 3.872078 6.269088 7.390418 8.265441 26 H 2.147052 3.391911 6.921736 8.154391 9.231807 27 H 1.083812 2.144073 6.760379 8.106137 9.109875 28 H 2.158883 1.082589 5.928905 7.306151 8.010093 29 H 5.487456 5.192196 1.085820 2.147617 3.388796 30 H 7.945064 7.626616 2.145463 1.083857 2.149863 31 H 9.488795 8.865684 3.387505 2.146874 1.084018 32 H 9.151194 8.225393 3.859234 3.388949 2.148626 33 H 7.101242 6.016900 3.382635 3.866124 3.399344 34 H 6.377236 5.397457 7.956947 9.055364 9.369024 35 H 6.135829 5.059208 8.467513 9.650621 9.918303 36 H 4.826019 3.951735 7.646738 8.897591 9.392727 37 H 7.276321 6.049655 4.769859 5.407393 5.108315 38 H 7.292140 5.955210 5.557036 6.281065 5.900447 39 H 8.500066 7.178240 6.473451 7.030019 6.536832 16 17 18 19 20 16 C 0.000000 17 C 1.388800 0.000000 18 C 8.377883 7.132259 0.000000 19 O 5.975018 4.866874 3.188480 0.000000 20 C 4.515188 3.297811 4.309663 3.439299 0.000000 21 N 5.372432 4.207105 3.354171 2.910008 1.154154 22 C 4.880009 3.912058 4.544000 1.395193 3.540481 23 H 4.526477 3.382964 5.843195 5.184425 2.070248 24 H 6.518627 5.394933 7.115535 6.703227 4.791080 25 H 8.162408 7.164256 8.337948 8.603182 6.131935 26 H 9.236050 8.170594 7.727685 8.805511 6.210439 27 H 8.956477 7.762629 5.572395 7.217932 5.009310 28 H 7.529322 6.204769 3.481360 4.807770 3.280792 29 H 3.861112 3.392835 7.581317 6.633000 3.386076 30 H 3.390384 3.867501 9.584611 8.085115 5.330932 31 H 2.149599 3.392387 10.136271 7.922472 6.070079 32 H 1.083918 2.143254 8.896101 6.224916 5.316017 33 H 2.159978 1.082820 6.685741 4.174281 3.356396 34 H 8.654174 7.500346 1.093726 3.427054 4.719262 35 H 9.065625 7.796509 1.094992 3.537137 5.168990 36 H 8.751419 7.479159 1.094553 4.077230 4.406377 37 H 4.060676 3.166157 4.902691 2.075029 2.990712 38 H 4.650186 3.614411 5.035389 2.074655 3.714810 39 H 5.344312 4.589437 5.178366 2.042936 4.566826 21 22 23 24 25 21 N 0.000000 22 C 3.384425 0.000000 23 H 3.120143 5.110641 0.000000 24 H 5.620092 6.705234 3.254787 0.000000 25 H 6.892781 8.766216 4.336114 2.476611 0.000000 26 H 6.666534 9.269076 4.843469 4.288609 2.476748 27 H 5.063638 7.954182 4.481951 4.951474 4.288905 28 H 3.162760 5.618448 3.491153 4.285136 4.954303 29 H 4.360552 6.272337 2.386819 5.163316 5.720818 30 H 6.237651 7.380797 4.671400 7.105079 7.744304 31 H 6.923225 6.872347 5.832355 7.960306 9.189300 32 H 6.083464 4.982946 5.475865 7.227133 9.023750 33 H 4.135007 3.126865 3.704478 5.301747 7.333322 34 H 3.630326 4.757230 6.451529 8.047791 9.232562 35 H 4.300036 4.916716 6.595130 7.458161 8.769401 36 H 3.517742 5.363404 5.693593 6.891667 7.813032 37 H 2.964833 1.100896 4.607679 6.659539 8.585542 38 H 3.830652 1.098720 4.895252 6.039965 8.256635 39 H 4.336041 1.095087 6.164639 7.725405 9.837025 26 27 28 29 30 26 H 0.000000 27 H 2.475217 0.000000 28 H 4.294248 2.485062 0.000000 29 H 6.118011 6.032711 5.561602 0.000000 30 H 8.395189 8.482857 7.957739 2.469666 0.000000 31 H 10.193603 10.138549 9.086916 4.283620 2.476502 32 H 10.200758 9.892572 8.322865 4.945008 4.286985 33 H 8.402414 7.873503 6.055682 4.276098 4.949853 34 H 8.511275 6.264422 4.336203 7.941238 9.810615 35 H 8.251311 6.160718 4.062603 8.476597 10.484724 36 H 6.943605 4.674513 2.873640 7.459267 9.612717 37 H 9.041491 7.788182 5.622078 5.425845 6.398974 38 H 9.024921 7.947952 5.621252 6.222195 7.343658 39 H 10.361922 9.004126 6.647079 7.167442 8.043593 31 32 33 34 35 31 H 0.000000 32 H 2.477065 0.000000 33 H 4.297619 2.488494 0.000000 34 H 10.322637 9.144190 7.101705 0.000000 35 H 10.922019 9.511174 7.232917 1.762918 0.000000 36 H 10.419467 9.372677 7.140076 1.767521 1.760953 37 H 5.945134 4.270167 2.612415 5.034113 5.474730 38 H 6.759007 4.709950 2.647447 5.443818 5.304600 39 H 7.264994 5.247881 3.788356 5.241848 5.447973 36 37 38 39 36 H 0.000000 37 H 5.602629 0.000000 38 H 5.779851 1.772682 0.000000 39 H 6.100812 1.770806 1.776534 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2880710 0.2201738 0.1469493 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7437112977 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7125348164 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46449925 A.U. after 9 cycles Convg = 0.5504D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14311129D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111684 -0.000041227 -0.000161052 2 16 -0.000012883 -0.000164977 -0.000292038 3 7 0.000032842 -0.000242325 -0.000058072 4 6 0.000096430 -0.000054680 0.000009886 5 6 0.000088887 0.000028611 0.000088471 6 13 -0.000223159 -0.000027588 0.000047305 7 8 -0.000172491 0.000014082 -0.000112114 8 6 -0.000109093 -0.000074341 0.000018601 9 6 -0.000166117 -0.000068938 0.000092941 10 6 0.000018733 0.000006828 -0.000025333 11 6 0.000282885 0.000030976 -0.000242367 12 6 0.000318257 0.000032663 -0.000309232 13 6 0.000073179 0.000158352 0.000198954 14 6 0.000065115 0.000169398 0.000168039 15 6 0.000103246 0.000057738 0.000050716 16 6 0.000119067 -0.000003226 -0.000013649 17 6 0.000122248 -0.000012696 0.000016337 18 6 -0.000482290 -0.000182636 0.000812989 19 8 0.000064963 0.000170188 -0.000154094 20 6 0.000023798 0.000115952 -0.000072306 21 7 -0.000342441 0.000191961 -0.000124105 22 6 0.000080319 -0.000003029 -0.000182331 23 1 0.000006489 0.000001743 0.000009549 24 1 -0.000021250 -0.000007599 0.000016134 25 1 -0.000029991 0.000001162 0.000026116 26 1 -0.000004417 0.000002953 0.000003764 27 1 0.000036032 0.000005464 -0.000032925 28 1 0.000065738 -0.000013284 -0.000051226 29 1 0.000002192 0.000021809 0.000025536 30 1 0.000002618 0.000021151 0.000019471 31 1 0.000007839 0.000000842 -0.000002183 32 1 0.000014356 -0.000006700 -0.000006750 33 1 0.000014125 -0.000006002 -0.000001008 34 1 -0.000076896 -0.000054361 0.000022451 35 1 -0.000059046 -0.000041974 0.000177230 36 1 -0.000092189 -0.000010226 0.000078615 37 1 0.000005087 0.000028898 -0.000017705 38 1 0.000012994 -0.000018427 0.000019138 39 1 0.000023137 -0.000026535 -0.000043753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000812989 RMS 0.000137380 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.902530 -1.382631 -0.642346 2 16 0 1.090897 0.002484 -1.498457 3 7 0 -0.454721 -0.151856 -1.177792 4 6 0 -0.889209 -0.567550 0.142683 5 6 0 -2.400175 -0.714547 0.211380 6 13 0 1.327779 2.556521 0.375892 7 8 0 1.802822 1.198128 -0.709683 8 6 0 1.694165 -2.645262 -1.187237 9 6 0 2.222368 -3.758312 -0.547618 10 6 0 2.937242 -3.606613 0.635938 11 6 0 3.134811 -2.340988 1.174044 12 6 0 2.623414 -1.218734 0.531524 13 6 0 -2.965244 -1.635994 1.086719 14 6 0 -4.345813 -1.770236 1.162465 15 6 0 -5.163383 -0.981437 0.362819 16 6 0 -4.597663 -0.063924 -0.515181 17 6 0 -3.217669 0.070205 -0.595083 18 6 0 2.884124 3.234314 1.309002 19 8 0 0.113986 3.599822 -0.226837 20 6 0 -0.412090 0.466801 1.093217 21 7 0 0.131149 1.343024 1.612020 22 6 0 -1.165930 3.398313 -0.744344 23 1 0 -0.423795 -1.508946 0.474937 24 1 0 1.122512 -2.756170 -2.102693 25 1 0 2.073996 -4.744006 -0.972806 26 1 0 3.346326 -4.477229 1.135343 27 1 0 3.694278 -2.222169 2.094651 28 1 0 2.791548 -0.224260 0.924872 29 1 0 -2.326264 -2.257996 1.706246 30 1 0 -4.780867 -2.494046 1.841855 31 1 0 -6.240735 -1.086645 0.420277 32 1 0 -5.233380 0.547560 -1.145119 33 1 0 -2.758365 0.762234 -1.289801 34 1 0 2.613316 3.947920 2.092263 35 1 0 3.546894 3.754293 0.609655 36 1 0 3.470234 2.435249 1.773689 37 1 0 -1.813283 2.853786 -0.039830 38 1 0 -1.146104 2.825762 -1.681846 39 1 0 -1.638485 4.365515 -0.945203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819401 0.000000 3 N 2.712590 1.586059 0.000000 4 C 3.012381 2.634217 1.450943 0.000000 5 C 4.437167 3.952880 2.455852 1.519653 0.000000 6 Al 4.109023 3.176854 3.595351 3.837869 4.962317 7 O 2.583563 1.599552 2.671720 3.330342 4.708701 8 C 1.390885 2.733377 3.291637 3.572030 4.737869 9 C 2.398985 4.040781 4.535466 4.509922 5.586455 10 C 2.765996 4.581508 5.170143 4.911307 6.085418 11 C 2.395044 4.100208 4.817486 4.516805 5.848769 12 C 1.387266 2.821490 3.678982 3.593572 5.058966 13 C 5.171951 5.081340 3.692343 2.518471 1.390894 14 C 6.515318 6.307206 4.820430 3.799279 2.409263 15 C 7.148317 6.599126 5.023263 4.299805 2.780195 16 C 6.633828 5.773297 4.196517 3.799876 2.404196 17 C 5.322537 4.402773 2.832444 2.524431 1.390868 18 C 5.107589 4.641359 5.366394 5.482017 6.687458 19 O 5.310027 3.938555 3.911884 4.302318 5.012666 20 C 3.433663 3.031721 2.354153 1.483590 2.475016 21 N 3.955901 3.520402 3.218845 2.617323 3.550070 22 C 5.681838 4.146517 3.646559 4.073261 4.399135 23 H 2.583808 2.910842 2.138729 1.101467 2.146301 24 H 2.151198 2.824230 3.182068 3.725425 4.683212 25 H 3.381930 4.875650 5.246358 5.240963 6.136533 26 H 3.849839 5.664953 6.205433 5.848993 6.930638 27 H 3.377327 4.963578 5.675322 5.249409 6.554539 28 H 2.142043 2.969201 3.868424 3.778577 5.263406 29 H 4.915775 5.201623 4.031894 2.714307 2.149958 30 H 7.216252 7.201941 5.772318 4.663000 3.390097 31 H 8.217637 7.656407 6.074999 5.383804 3.864195 32 H 7.409429 6.357549 4.829682 4.666232 3.385270 33 H 5.171420 3.929067 2.480903 2.704455 2.136054 34 H 6.033082 5.547747 6.075712 6.038047 7.100099 35 H 5.537096 4.955011 5.870766 6.210910 7.449617 36 H 4.782377 4.720861 5.550642 5.539109 6.842787 37 H 5.667232 4.323398 3.489202 3.548628 3.624990 38 H 5.299557 3.606758 3.098111 3.861278 4.206042 39 H 6.758084 5.176065 4.675685 5.106862 5.265443 6 7 8 9 10 6 Al 0.000000 7 O 1.802601 0.000000 8 C 5.443910 3.874470 0.000000 9 C 6.444399 4.976805 1.388161 0.000000 10 C 6.375124 5.116947 2.406949 1.390994 0.000000 11 C 5.280909 4.224685 2.782749 2.409456 1.389387 12 C 3.994426 2.838167 2.419221 2.788341 2.410675 13 C 6.042557 5.830416 5.282005 5.838374 6.239061 14 C 7.178382 7.079677 6.539732 7.072328 7.529436 15 C 7.392733 7.377586 7.224745 7.942874 8.519757 16 C 6.540001 6.526624 6.833891 7.756442 8.405387 17 C 5.271210 5.146909 5.643626 6.652353 7.274430 18 C 1.937087 3.064369 6.497433 7.265107 6.874163 19 O 1.710279 2.975473 6.513096 7.660961 7.787674 20 C 2.812228 2.948070 4.395647 5.242546 5.293376 21 N 2.105353 2.864575 5.117156 5.921222 5.772850 22 C 2.860442 3.695335 6.700828 7.920641 8.234694 23 H 4.427849 3.699919 2.922292 3.620421 3.965186 24 H 5.866021 4.247325 1.084964 2.152262 3.393612 25 H 7.461469 5.954136 2.143590 1.083694 2.151027 26 H 7.356965 6.164106 3.388232 2.147669 1.083848 27 H 5.602707 4.810440 3.866556 3.392321 2.148867 28 H 3.190100 2.381710 3.395071 3.870623 3.397796 29 H 6.188816 5.901767 4.968507 5.293478 5.537944 30 H 8.060572 7.967901 7.150126 7.506880 7.890580 31 H 8.399824 8.437761 8.244758 8.927416 9.520085 32 H 7.028386 7.079617 7.628025 8.630511 9.337472 33 H 4.763462 4.618545 5.607724 6.767117 7.432041 34 H 2.556272 4.008635 7.420917 8.155233 7.700440 35 H 2.532543 3.363989 6.900416 7.715756 7.386156 36 H 2.560987 3.236954 6.142728 6.730961 6.171114 37 H 3.182367 4.033127 6.622557 7.763000 8.047416 38 H 3.229068 3.505775 6.184163 7.482186 7.963748 39 H 3.717052 4.682990 7.766346 9.003379 9.326956 11 12 13 14 15 11 C 0.000000 12 C 1.390616 0.000000 13 C 6.141279 5.631647 0.000000 14 C 7.502374 7.019428 1.389147 0.000000 15 C 8.447868 7.792238 2.405055 1.389265 0.000000 16 C 8.235876 7.387363 2.775298 2.406122 1.390235 17 C 7.021229 6.086777 2.409001 2.783685 2.410255 18 C 5.582567 4.527922 7.614750 8.794258 9.134012 19 O 6.810365 5.485510 6.214568 7.117408 7.013291 20 C 4.524457 3.517216 3.307625 4.525849 5.020524 21 N 4.773442 3.733826 4.328757 5.471533 5.915716 22 C 7.424026 6.107708 5.651068 6.360933 6.032217 23 H 3.720849 3.061521 2.617132 3.990387 4.770170 24 H 3.867651 3.399341 5.304422 6.444835 6.981468 25 H 3.392461 3.872004 6.268598 7.390307 8.265620 26 H 2.147035 3.391900 6.921769 8.154602 9.232144 27 H 1.083808 2.144061 6.760825 8.106557 9.110258 28 H 2.158808 1.082575 5.929573 7.306738 8.010627 29 H 5.487573 5.192239 1.085816 2.147600 3.388752 30 H 7.945272 7.626714 2.145454 1.083856 2.149849 31 H 9.489068 8.865832 3.387444 2.146828 1.084002 32 H 9.151439 8.225578 3.859203 3.388937 2.148629 33 H 7.101411 6.017059 3.382624 3.866136 3.399361 34 H 6.376947 5.397251 7.956855 9.054905 9.368382 35 H 6.135210 5.058648 8.467038 9.649914 9.917509 36 H 4.825404 3.951160 7.646066 8.896645 9.391679 37 H 7.276180 6.049474 4.770142 5.407477 5.108252 38 H 7.292300 5.955352 5.557111 6.281038 5.900334 39 H 8.500161 7.178324 6.473570 7.029888 6.536491 16 17 18 19 20 16 C 0.000000 17 C 1.388798 0.000000 18 C 8.377539 7.132251 0.000000 19 O 5.975435 4.867621 3.188426 0.000000 20 C 4.515267 3.298320 4.309375 3.440221 0.000000 21 N 5.372723 4.207844 3.353754 2.911156 1.154137 22 C 4.880204 3.912571 4.543794 1.395208 3.540998 23 H 4.526544 3.382956 5.842646 5.184709 2.070262 24 H 6.518343 5.394298 7.115395 6.703328 4.791282 25 H 8.162330 7.163869 8.337659 8.603347 6.132013 26 H 9.236257 8.170652 7.727333 8.805811 6.210547 27 H 8.956871 7.763031 5.571966 7.218267 5.009559 28 H 7.529934 6.205454 3.481072 4.808261 3.281646 29 H 3.861081 3.392821 7.580990 6.633676 3.385910 30 H 3.390379 3.867510 9.583847 8.085437 5.330412 31 H 2.149587 3.392372 10.135264 7.922387 6.069527 32 H 1.083914 2.143245 8.895798 6.225261 5.316155 33 H 2.159998 1.082820 6.686003 4.175188 3.357240 34 H 8.654009 7.500592 1.093649 3.427250 4.719042 35 H 9.065200 7.796359 1.094865 3.536727 5.168654 36 H 8.750758 7.478807 1.094515 4.077099 4.405709 37 H 4.061006 3.166849 4.902018 2.075068 2.990791 38 H 4.650231 3.614627 5.035358 2.074621 3.715434 39 H 5.344304 4.589782 5.178325 2.042912 4.567184 21 22 23 24 25 21 N 0.000000 22 C 3.385126 0.000000 23 H 3.120041 5.110636 0.000000 24 H 5.620079 6.705202 3.254353 0.000000 25 H 6.892599 8.766224 4.335959 2.476582 0.000000 26 H 6.666328 9.269188 4.843619 4.288621 2.476749 27 H 5.063538 7.954328 4.482263 4.951448 4.288855 28 H 3.163270 5.618804 3.491603 4.285137 4.954208 29 H 4.360631 6.272607 2.386752 5.162388 5.720127 30 H 6.237294 7.380791 4.671505 7.104791 7.744274 31 H 6.922749 6.872033 5.832506 7.960534 9.189762 32 H 6.083811 4.983127 5.475939 7.226960 9.023753 33 H 4.136082 3.127664 3.704426 5.301053 7.332863 34 H 3.630051 4.757217 6.451137 8.047669 9.232286 35 H 4.299566 4.916376 6.594408 7.457922 8.768963 36 H 3.516899 5.363022 5.692705 6.891224 7.812453 37 H 2.965101 1.100870 4.607504 6.659272 8.585327 38 H 3.831376 1.098689 4.895216 6.040008 8.256705 39 H 4.336640 1.095049 6.164541 7.725366 9.837004 26 27 28 29 30 26 H 0.000000 27 H 2.475205 0.000000 28 H 4.294161 2.484943 0.000000 29 H 6.117941 6.033163 5.562250 0.000000 30 H 8.395441 8.483272 7.958282 2.469653 0.000000 31 H 10.194073 10.138907 9.087380 4.283558 2.476464 32 H 10.200998 9.892956 8.323463 4.944972 4.286974 33 H 8.402413 7.873866 6.056359 4.276073 4.949863 34 H 8.510942 6.264063 4.336087 7.941149 9.809973 35 H 8.250729 6.159954 4.061871 8.476091 10.483876 36 H 6.942996 4.673837 2.872994 7.458585 9.611621 37 H 9.041370 7.788103 5.622231 5.426071 6.398953 38 H 9.025085 7.948134 5.621630 6.222262 7.343590 39 H 10.362004 9.004257 6.647436 7.167574 8.043372 31 32 33 34 35 31 H 0.000000 32 H 2.477066 0.000000 33 H 4.297630 2.488517 0.000000 34 H 10.321657 9.144054 7.102246 0.000000 35 H 10.921000 9.510814 7.233024 1.762721 0.000000 36 H 10.418176 9.372071 7.139985 1.767476 1.760889 37 H 5.944833 4.270528 2.613465 5.033659 5.473960 38 H 6.758781 4.710000 2.647873 5.443931 5.304468 39 H 7.264385 5.247858 3.788998 5.241984 5.447874 36 37 38 39 36 H 0.000000 37 H 5.601747 0.000000 38 H 5.779603 1.772606 0.000000 39 H 6.100599 1.770757 1.776491 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2880668 0.2201749 0.1469510 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7410167220 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7098406511 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46450041 A.U. after 7 cycles Convg = 0.5519D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14323096D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117819 -0.000025709 -0.000157383 2 16 0.000000731 -0.000165196 -0.000296246 3 7 0.000035537 -0.000281415 -0.000106290 4 6 0.000093336 -0.000058500 0.000007772 5 6 0.000085218 0.000037314 0.000109911 6 13 -0.000213652 -0.000041238 0.000012042 7 8 -0.000154851 -0.000005081 -0.000082332 8 6 -0.000118550 -0.000067533 0.000020534 9 6 -0.000176520 -0.000058727 0.000088430 10 6 0.000012012 0.000001652 -0.000031521 11 6 0.000289356 0.000042799 -0.000241362 12 6 0.000341016 0.000038157 -0.000310156 13 6 0.000071621 0.000174013 0.000233576 14 6 0.000063438 0.000163551 0.000178990 15 6 0.000097159 0.000044122 0.000020040 16 6 0.000122569 -0.000000667 -0.000011046 17 6 0.000128912 0.000006031 0.000045533 18 6 -0.000508145 -0.000211689 0.000834464 19 8 0.000049387 0.000139214 -0.000111765 20 6 -0.000006937 0.000062261 -0.000144845 21 7 -0.000330034 0.000263633 -0.000113257 22 6 0.000086097 -0.000005952 -0.000184062 23 1 0.000007304 -0.000003907 0.000009889 24 1 -0.000023398 -0.000007848 0.000012542 25 1 -0.000030986 -0.000005750 0.000020458 26 1 -0.000004597 0.000000446 0.000002748 27 1 0.000036026 0.000006278 -0.000029733 28 1 0.000046362 -0.000000514 -0.000042505 29 1 0.000004219 0.000020491 0.000029003 30 1 0.000001476 0.000019440 0.000018591 31 1 -0.000003544 -0.000002680 -0.000006079 32 1 0.000011949 -0.000005518 -0.000007482 33 1 0.000013990 -0.000004246 0.000001848 34 1 -0.000090133 -0.000028481 0.000063762 35 1 -0.000003625 -0.000010081 0.000125129 36 1 -0.000073606 -0.000020994 0.000091954 37 1 -0.000004837 0.000023732 -0.000005345 38 1 0.000014371 -0.000026628 0.000002841 39 1 0.000013512 -0.000004782 -0.000048647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000834464 RMS 0.000140983 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001603 Magnitude of corrector gradient = 0.0015353457 Magnitude of analytic gradient = 0.0015249697 Magnitude of difference = 0.0000720508 Angle between gradients (degrees)= 2.6700 Pt 25 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.902445 -1.382628 -0.642314 2 16 0 1.090879 0.002615 -1.498380 3 7 0 -0.454725 -0.151461 -1.177611 4 6 0 -0.889242 -0.567528 0.142692 5 6 0 -2.400179 -0.714759 0.211123 6 13 0 1.327631 2.556504 0.375959 7 8 0 1.802876 1.198218 -0.709664 8 6 0 1.694023 -2.645289 -1.187133 9 6 0 2.222341 -3.758321 -0.547559 10 6 0 2.937367 -3.606605 0.635902 11 6 0 3.134999 -2.340964 1.173933 12 6 0 2.623525 -1.218729 0.531436 13 6 0 -2.965214 -1.636206 1.086473 14 6 0 -4.345791 -1.770176 1.162545 15 6 0 -5.163394 -0.981164 0.363139 16 6 0 -4.597689 -0.063964 -0.515203 17 6 0 -3.217684 0.069905 -0.595418 18 6 0 2.884015 3.234104 1.309056 19 8 0 0.114141 3.599907 -0.227221 20 6 0 -0.412198 0.466681 1.093494 21 7 0 0.131213 1.342807 1.612305 22 6 0 -1.165862 3.398354 -0.744530 23 1 0 -0.423733 -1.508940 0.474772 24 1 0 1.122286 -2.756233 -2.102531 25 1 0 2.073967 -4.744015 -0.972743 26 1 0 3.346532 -4.477206 1.135267 27 1 0 3.694567 -2.222109 2.094473 28 1 0 2.791778 -0.224260 0.924728 29 1 0 -2.326209 -2.258298 1.705883 30 1 0 -4.780838 -2.493897 1.842034 31 1 0 -6.240766 -1.086049 0.420971 32 1 0 -5.233437 0.547552 -1.145079 33 1 0 -2.758389 0.761819 -1.290258 34 1 0 2.613464 3.947781 2.092321 35 1 0 3.546787 3.753954 0.609611 36 1 0 3.470074 2.434935 1.773609 37 1 0 -1.813088 2.853760 -0.039949 38 1 0 -1.146145 2.825851 -1.682055 39 1 0 -1.638496 4.365543 -0.945253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819447 0.000000 3 N 2.712667 1.586040 0.000000 4 C 3.012331 2.634209 1.450903 0.000000 5 C 4.437001 3.952785 2.455744 1.519635 0.000000 6 Al 4.109021 3.176720 3.594920 3.837775 4.962348 7 O 2.583645 1.599526 2.671586 3.330446 4.708822 8 C 1.390892 2.733505 3.291866 3.571944 4.737569 9 C 2.399006 4.040904 4.535756 4.509939 5.586283 10 C 2.766039 4.581610 5.170410 4.911434 6.085443 11 C 2.395067 4.100249 4.817655 4.516973 5.848910 12 C 1.387266 2.821496 3.679066 3.593705 5.059070 13 C 5.171761 5.081249 3.692303 2.518423 1.390887 14 C 6.515225 6.307193 4.820473 3.799236 2.409256 15 C 7.148299 6.599166 5.023333 4.299775 2.780186 16 C 6.633760 5.773289 4.196498 3.799866 2.404191 17 C 5.322384 4.402678 2.832295 2.524435 1.390871 18 C 5.107401 4.641074 5.365888 5.481814 6.687427 19 O 5.309990 3.938322 3.911472 4.302457 5.013012 20 C 3.433736 3.031899 2.354109 1.483639 2.475166 21 N 3.955827 3.520431 3.218663 2.617340 3.550328 22 C 5.681791 4.146349 3.646157 4.073316 4.399376 23 H 2.583590 2.910700 2.138710 1.101468 2.146293 24 H 2.151203 2.824399 3.182338 3.725279 4.682774 25 H 3.381941 4.875782 5.246695 5.240977 6.136320 26 H 3.849882 5.665056 6.205725 5.849151 6.930710 27 H 3.377341 4.963586 5.675451 5.249609 6.554773 28 H 2.142044 2.969173 3.868451 3.778799 5.263672 29 H 4.915520 5.201491 4.031842 2.714248 2.149951 30 H 7.216174 7.201944 5.772393 4.662958 3.390094 31 H 8.217689 7.656508 6.075129 5.383782 3.864195 32 H 7.409398 6.357574 4.829676 4.666240 3.385272 33 H 5.171253 3.928940 2.480653 2.704482 2.136058 34 H 6.032996 5.547589 6.075362 6.038048 7.100338 35 H 5.536755 4.954559 5.870138 6.210602 7.449469 36 H 4.782043 4.720452 5.550063 5.538801 6.842646 37 H 5.667011 4.323087 3.488665 3.548530 3.625195 38 H 5.299648 3.606755 3.097889 3.861441 4.206262 39 H 6.758070 5.175961 4.675321 5.106877 5.265627 6 7 8 9 10 6 Al 0.000000 7 O 1.802603 0.000000 8 C 5.443910 3.874581 0.000000 9 C 6.444409 4.976898 1.388170 0.000000 10 C 6.375165 5.117025 2.406968 1.390993 0.000000 11 C 5.280959 4.224724 2.782743 2.409436 1.389382 12 C 3.994484 2.838209 2.419200 2.788316 2.410676 13 C 6.042530 5.830503 5.281669 5.838164 6.239067 14 C 7.178203 7.079734 6.539584 7.072307 7.529557 15 C 7.392474 7.377637 7.224736 7.942987 8.519957 16 C 6.539911 6.526726 6.833766 7.756425 8.405499 17 C 5.271303 5.147054 5.643338 6.652178 7.274444 18 C 1.937045 3.064135 6.497254 7.264905 6.873957 19 O 1.710285 2.975347 6.513059 7.660983 7.787773 20 C 2.812334 2.948403 4.395655 5.242566 5.293452 21 N 2.105476 2.864770 5.117044 5.921093 5.772742 22 C 2.860369 3.695297 6.700781 7.920651 8.234776 23 H 4.427740 3.699917 2.922004 3.620301 3.965243 24 H 5.866026 4.247466 1.084963 2.152264 3.393622 25 H 7.461474 5.954228 2.143588 1.083691 2.151023 26 H 7.357009 6.164177 3.388252 2.147674 1.083848 27 H 5.602751 4.810438 3.866549 3.392305 2.148862 28 H 3.190223 2.381724 3.395056 3.870592 3.397775 29 H 6.188826 5.901840 4.968054 5.293144 5.537872 30 H 8.060355 7.967947 7.150007 7.506893 7.890727 31 H 8.399456 8.437796 8.244883 8.927669 9.520375 32 H 7.028305 7.079736 7.627956 8.630539 9.337610 33 H 4.763690 4.618732 5.607405 6.766900 7.432016 34 H 2.556348 4.008524 7.420833 8.155119 7.700313 35 H 2.532416 3.363554 6.900097 7.715405 7.385791 36 H 2.560911 3.236613 6.142397 6.730608 6.170766 37 H 3.182053 4.032932 6.622341 7.762859 8.047355 38 H 3.229170 3.505918 6.184245 7.482320 7.963950 39 H 3.717006 4.683000 7.766334 9.003410 9.327042 11 12 13 14 15 11 C 0.000000 12 C 1.390618 0.000000 13 C 6.141412 5.631728 0.000000 14 C 7.502543 7.019527 1.389146 0.000000 15 C 8.448063 7.792359 2.405054 1.389267 0.000000 16 C 8.236041 7.387481 2.775299 2.406127 1.390238 17 C 7.021359 6.086880 2.409007 2.783695 2.410263 18 C 5.582350 4.527723 7.614654 8.793997 9.133676 19 O 6.810489 5.485602 6.214910 7.117600 7.013352 20 C 4.524594 3.517404 3.307579 4.525644 5.020312 21 N 4.773371 3.733814 4.328843 5.471427 5.915583 22 C 7.424128 6.107782 5.651287 6.361021 6.032195 23 H 3.720976 3.061571 2.617155 3.990466 4.770261 24 H 3.867645 3.399327 5.303948 6.444602 6.981416 25 H 3.392441 3.871977 6.268348 7.390295 8.265774 26 H 2.147038 3.391905 6.921835 8.154790 9.232406 27 H 1.083807 2.144058 6.761068 8.106793 9.110485 28 H 2.158781 1.082570 5.929816 7.306936 8.010808 29 H 5.487677 5.192292 1.085815 2.147601 3.388753 30 H 7.945454 7.626816 2.145459 1.083856 2.149846 31 H 9.489296 8.865972 3.387448 2.146833 1.084010 32 H 9.151616 8.225711 3.859204 3.388938 2.148627 33 H 7.101516 6.017154 3.382625 3.866146 3.399376 34 H 6.376813 5.397156 7.957028 9.054874 9.368249 35 H 6.134823 5.058271 8.466840 9.649587 9.917123 36 H 4.825049 3.950811 7.645867 8.896297 9.391269 37 H 7.276142 6.049396 4.770327 5.407528 5.108197 38 H 7.292520 5.955551 5.557312 6.281158 5.900379 39 H 8.500261 7.178407 6.473722 7.029886 6.536365 16 17 18 19 20 16 C 0.000000 17 C 1.388802 0.000000 18 C 8.377414 7.132314 0.000000 19 O 5.975636 4.868012 3.188442 0.000000 20 C 4.515288 3.298577 4.309306 3.440702 0.000000 21 N 5.372877 4.208257 3.353637 2.911812 1.154148 22 C 4.880336 3.912899 4.543753 1.395220 3.541334 23 H 4.526579 3.382931 5.842405 5.184827 2.070273 24 H 6.518131 5.393866 7.115249 6.703258 4.791283 25 H 8.162304 7.163642 8.337456 8.603357 6.132023 26 H 9.236417 8.170705 7.727123 8.805934 6.210621 27 H 8.957093 7.763251 5.571727 7.218420 5.009698 28 H 7.530161 6.205724 3.480876 4.808429 3.281973 29 H 3.861081 3.392823 7.580922 6.634061 3.385848 30 H 3.390381 3.867520 9.583530 8.085610 5.330136 31 H 2.149600 3.392389 10.134794 7.922322 6.069223 32 H 1.083915 2.143254 8.895694 6.225426 5.316211 33 H 2.160012 1.082819 6.686207 4.175671 3.357677 34 H 8.654132 7.500943 1.093634 3.427522 4.719146 35 H 9.064998 7.796305 1.094867 3.536534 5.168546 36 H 8.750540 7.478754 1.094507 4.077103 4.405521 37 H 4.061155 3.167220 4.901760 2.075095 2.990875 38 H 4.650347 3.614870 5.035435 2.074615 3.715916 39 H 5.344371 4.590067 5.178336 2.042915 4.567430 21 22 23 24 25 21 N 0.000000 22 C 3.385609 0.000000 23 H 3.120002 5.110674 0.000000 24 H 5.619997 6.705128 3.253983 0.000000 25 H 6.892472 8.766228 4.335840 2.476569 0.000000 26 H 6.666213 9.269292 4.843733 4.288631 2.476755 27 H 5.063458 7.954452 4.482459 4.951441 4.288842 28 H 3.163395 5.618956 3.491758 4.285136 4.954173 29 H 4.360692 6.272850 2.386752 5.161790 5.719735 30 H 6.237092 7.380853 4.671607 7.104596 7.744311 31 H 6.922480 6.871893 5.832633 7.960660 9.190100 32 H 6.084001 4.983241 5.475978 7.226820 9.023776 33 H 4.136692 3.128144 3.704362 5.300577 7.332577 34 H 3.630134 4.757404 6.451112 8.047621 9.232171 35 H 4.299438 4.916218 6.594033 7.457644 8.768609 36 H 3.516640 5.362938 5.692351 6.890922 7.812099 37 H 2.965338 1.100872 4.607429 6.659031 8.585190 38 H 3.831954 1.098682 4.895324 6.040054 8.256823 39 H 4.337038 1.095046 6.164549 7.725342 9.837031 26 27 28 29 30 26 H 0.000000 27 H 2.475210 0.000000 28 H 4.294138 2.484901 0.000000 29 H 6.117936 6.033412 5.562491 0.000000 30 H 8.395665 8.483519 7.958469 2.469666 0.000000 31 H 10.194432 10.139137 9.087536 4.283565 2.476458 32 H 10.201179 9.893179 8.323694 4.944972 4.286968 33 H 8.402417 7.874064 6.056639 4.276067 4.949872 34 H 8.510801 6.263891 4.336012 7.941355 9.809871 35 H 8.250358 6.159544 4.061468 8.475911 10.483504 36 H 6.942653 4.673480 2.872630 7.458412 9.611224 37 H 9.041343 7.788098 5.622242 5.426266 6.398972 38 H 9.025303 7.948369 5.621898 6.222479 7.343699 39 H 10.362107 9.004369 6.647590 7.167756 8.043332 31 32 33 34 35 31 H 0.000000 32 H 2.477070 0.000000 33 H 4.297658 2.488544 0.000000 34 H 10.321349 9.144188 7.102747 0.000000 35 H 10.920504 9.510641 7.233092 1.762694 0.000000 36 H 10.417647 9.371876 7.140053 1.767501 1.760849 37 H 5.944651 4.270679 2.614018 5.033669 5.473622 38 H 6.758760 4.710090 2.648219 5.444199 5.304406 39 H 7.264111 5.247913 3.789461 5.242189 5.447825 36 37 38 39 36 H 0.000000 37 H 5.601447 0.000000 38 H 5.779612 1.772598 0.000000 39 H 6.100569 1.770747 1.776495 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2880681 0.2201733 0.1469514 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7372599716 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7060841976 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46450036 A.U. after 6 cycles Convg = 0.7454D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14330627D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122220 -0.000022660 -0.000157350 2 16 0.000010716 -0.000173170 -0.000301988 3 7 0.000035845 -0.000302988 -0.000121311 4 6 0.000093588 -0.000064355 -0.000000427 5 6 0.000085721 0.000043609 0.000120696 6 13 -0.000202339 -0.000043776 0.000006759 7 8 -0.000151195 -0.000014597 -0.000070819 8 6 -0.000117668 -0.000062249 0.000018672 9 6 -0.000178778 -0.000054339 0.000084038 10 6 0.000010089 0.000002860 -0.000036012 11 6 0.000286918 0.000045293 -0.000240201 12 6 0.000340782 0.000038875 -0.000306024 13 6 0.000065858 0.000182319 0.000247141 14 6 0.000060028 0.000162989 0.000177534 15 6 0.000094547 0.000031775 0.000007629 16 6 0.000122283 0.000000433 -0.000007285 17 6 0.000125189 0.000017112 0.000062121 18 6 -0.000495559 -0.000203508 0.000827211 19 8 0.000036821 0.000124628 -0.000092223 20 6 -0.000000926 0.000068662 -0.000157324 21 7 -0.000343511 0.000270228 -0.000131849 22 6 0.000082322 -0.000003798 -0.000180596 23 1 0.000007515 -0.000003822 0.000010555 24 1 -0.000025023 -0.000008364 0.000012230 25 1 -0.000033477 -0.000007404 0.000020808 26 1 -0.000005171 0.000000359 0.000002627 27 1 0.000038122 0.000007043 -0.000030251 28 1 0.000044302 0.000005054 -0.000041613 29 1 0.000004350 0.000022758 0.000031606 30 1 0.000002138 0.000020321 0.000019637 31 1 0.000002216 -0.000003873 -0.000008674 32 1 0.000012967 -0.000005524 -0.000007883 33 1 0.000014213 -0.000003284 0.000003115 34 1 -0.000093104 -0.000027382 0.000072079 35 1 -0.000003157 -0.000008511 0.000124193 36 1 -0.000073359 -0.000023554 0.000099591 37 1 -0.000004392 0.000024174 -0.000006619 38 1 0.000014917 -0.000028033 0.000000534 39 1 0.000013990 -0.000003302 -0.000050328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000827211 RMS 0.000141211 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000608 Magnitude of corrector gradient = 0.0015109862 Magnitude of analytic gradient = 0.0015274356 Magnitude of difference = 0.0000502630 Angle between gradients (degrees)= 1.7913 Pt 25 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.902492 -1.382601 -0.642301 2 16 0 1.090893 0.002549 -1.498415 3 7 0 -0.454740 -0.151777 -1.177804 4 6 0 -0.889236 -0.567538 0.142672 5 6 0 -2.400193 -0.714600 0.211364 6 13 0 1.327788 2.556514 0.375881 7 8 0 1.802906 1.198128 -0.709621 8 6 0 1.694129 -2.645225 -1.187196 9 6 0 2.222383 -3.758281 -0.547624 10 6 0 2.937264 -3.606612 0.635927 11 6 0 3.134820 -2.341001 1.174046 12 6 0 2.623429 -1.218736 0.531537 13 6 0 -2.965257 -1.636058 1.086693 14 6 0 -4.345842 -1.770256 1.162458 15 6 0 -5.163416 -0.981407 0.362846 16 6 0 -4.597669 -0.063934 -0.515193 17 6 0 -3.217665 0.070151 -0.595113 18 6 0 2.884152 3.234294 1.308902 19 8 0 0.114001 3.599799 -0.226886 20 6 0 -0.412132 0.466792 1.093204 21 7 0 0.131148 1.342937 1.612109 22 6 0 -1.165932 3.398337 -0.744386 23 1 0 -0.423782 -1.508930 0.474897 24 1 0 1.122450 -2.756116 -2.102634 25 1 0 2.074025 -4.743958 -0.972846 26 1 0 3.346359 -4.477238 1.135307 27 1 0 3.694307 -2.222193 2.094639 28 1 0 2.791703 -0.224278 0.924838 29 1 0 -2.326284 -2.258047 1.706247 30 1 0 -4.780924 -2.494071 1.841824 31 1 0 -6.240795 -1.086628 0.420277 32 1 0 -5.233373 0.547549 -1.145145 33 1 0 -2.758322 0.762188 -1.289798 34 1 0 2.613323 3.947890 2.092175 35 1 0 3.546960 3.754276 0.609619 36 1 0 3.470218 2.435209 1.773593 37 1 0 -1.813323 2.853838 -0.039879 38 1 0 -1.146111 2.825799 -1.681891 39 1 0 -1.638452 4.365557 -0.945244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819413 0.000000 3 N 2.712607 1.586061 0.000000 4 C 3.012351 2.634212 1.450965 0.000000 5 C 4.437124 3.952889 2.455879 1.519650 0.000000 6 Al 4.108967 3.176766 3.595299 3.837874 4.962367 7 O 2.583528 1.599553 2.671779 3.330406 4.708798 8 C 1.390879 2.733397 3.291658 3.571989 4.737800 9 C 2.398989 4.040806 4.535525 4.509936 5.586435 10 C 2.766016 4.581544 5.170222 4.911351 6.085428 11 C 2.395053 4.100233 4.817556 4.516849 5.848787 12 C 1.387263 2.821509 3.679045 3.593618 5.058996 13 C 5.171909 5.081355 3.692388 2.518487 1.390893 14 C 6.515298 6.307231 4.820474 3.799292 2.409261 15 C 7.148310 6.599155 5.023297 4.299812 2.780204 16 C 6.633788 5.773291 4.196502 3.799853 2.404195 17 C 5.322473 4.402749 2.832408 2.524392 1.390862 18 C 5.107501 4.641226 5.366319 5.482013 6.687500 19 O 5.309952 3.938440 3.911781 4.302296 5.012711 20 C 3.433616 3.031682 2.354128 1.483570 2.475019 21 N 3.955829 3.520385 3.218858 2.617316 3.550103 22 C 5.681815 4.146468 3.646499 4.073278 4.399217 23 H 2.583726 2.910802 2.138748 1.101472 2.146301 24 H 2.151181 2.824236 3.182047 3.725339 4.683096 25 H 3.381923 4.875664 5.246407 5.240971 6.136506 26 H 3.849859 5.664989 6.205517 5.849046 6.930654 27 H 3.377330 4.963595 5.675394 5.249468 6.554577 28 H 2.142040 2.969235 3.868559 3.778745 5.263577 29 H 4.915754 5.201659 4.031972 2.714350 2.149969 30 H 7.216253 7.201983 5.772380 4.663035 3.390103 31 H 8.217652 7.656457 6.075051 5.383838 3.864230 32 H 7.409379 6.357528 4.829643 4.666200 3.385269 33 H 5.171321 3.928999 2.480799 2.704371 2.136035 34 H 6.032974 5.547599 6.075611 6.038010 7.100113 35 H 5.537065 4.954950 5.870753 6.210954 7.449704 36 H 4.782257 4.720705 5.550543 5.539064 6.842775 37 H 5.667240 4.323383 3.489174 3.548672 3.625091 38 H 5.299562 3.606742 3.098073 3.861314 4.206133 39 H 6.758061 5.176018 4.675635 5.106888 5.265547 6 7 8 9 10 6 Al 0.000000 7 O 1.802571 0.000000 8 C 5.443850 3.874439 0.000000 9 C 6.444361 4.976766 1.388163 0.000000 10 C 6.375120 5.116913 2.406954 1.390990 0.000000 11 C 5.280917 4.224646 2.782734 2.409435 1.389379 12 C 3.994424 2.838127 2.419198 2.788318 2.410673 13 C 6.042611 5.830500 5.281937 5.838358 6.239072 14 C 7.178419 7.079765 6.539701 7.072354 7.529480 15 C 7.392751 7.377682 7.224738 7.942922 8.519817 16 C 6.540015 6.526711 6.833840 7.756440 8.405407 17 C 5.271239 5.146996 5.643540 6.652312 7.274420 18 C 1.937056 3.064229 6.497338 7.265035 6.874133 19 O 1.710278 2.975476 6.513012 7.660907 7.787659 20 C 2.812260 2.948121 4.395590 5.242540 5.293409 21 N 2.105463 2.864641 5.117075 5.921160 5.772803 22 C 2.860472 3.695419 6.700796 7.920642 8.234731 23 H 4.427825 3.699917 2.922202 3.620403 3.965202 24 H 5.865938 4.247299 1.084961 2.152264 3.393613 25 H 7.461422 5.954090 2.143583 1.083689 2.151020 26 H 7.356971 6.164072 3.388237 2.147668 1.083848 27 H 5.602730 4.810392 3.866537 3.392298 2.148854 28 H 3.190173 2.381683 3.395047 3.870588 3.397771 29 H 6.188870 5.901845 4.968464 5.293487 5.537973 30 H 8.060630 7.968000 7.150114 7.506930 7.890651 31 H 8.399875 8.437885 8.244769 8.927482 9.520168 32 H 7.028391 7.079700 7.627965 8.630498 9.337482 33 H 4.763442 4.618598 5.607612 6.767044 7.431994 34 H 2.556208 4.008495 7.420806 8.155149 7.700396 35 H 2.532587 3.363928 6.900373 7.715713 7.386142 36 H 2.560922 3.236765 6.142603 6.730859 6.171055 37 H 3.182425 4.033241 6.622556 7.763043 8.047496 38 H 3.229104 3.505898 6.184156 7.482207 7.963802 39 H 3.717067 4.683062 7.766318 9.003382 9.326991 11 12 13 14 15 11 C 0.000000 12 C 1.390618 0.000000 13 C 6.141296 5.631675 0.000000 14 C 7.502412 7.019470 1.389159 0.000000 15 C 8.447914 7.792287 2.405083 1.389277 0.000000 16 C 8.235894 7.387386 2.775317 2.406131 1.390244 17 C 7.021228 6.086784 2.409010 2.783691 2.410271 18 C 5.582556 4.527885 7.614807 8.794303 9.134030 19 O 6.810365 5.485500 6.214622 7.117440 7.013298 20 C 4.524501 3.517258 3.307638 4.525843 5.020498 21 N 4.773400 3.733800 4.328764 5.471525 5.915711 22 C 7.424072 6.107749 5.651155 6.360993 6.032246 23 H 3.720860 3.061522 2.617165 3.990436 4.770216 24 H 3.867633 3.399314 5.304308 6.444762 6.981425 25 H 3.392438 3.871977 6.268581 7.390339 8.265677 26 H 2.147034 3.391902 6.921789 8.154657 9.232215 27 H 1.083804 2.144060 6.760865 8.106614 9.110318 28 H 2.158785 1.082565 5.929748 7.306918 8.010804 29 H 5.487602 5.192280 1.085819 2.147617 3.388783 30 H 7.945336 7.626781 2.145474 1.083856 2.149844 31 H 9.489140 8.865907 3.387497 2.146865 1.084028 32 H 9.151449 8.225592 3.859222 3.388947 2.148636 33 H 7.101368 6.017023 3.382620 3.866141 3.399386 34 H 6.376917 5.397195 7.956886 9.054918 9.368362 35 H 6.135213 5.058641 8.467129 9.649995 9.917572 36 H 4.825363 3.951084 7.646070 8.896640 9.391650 37 H 7.276268 6.049557 4.770250 5.407542 5.108269 38 H 7.292364 5.955414 5.557204 6.281107 5.900381 39 H 8.500202 7.178359 6.473682 7.029976 6.536550 16 17 18 19 20 16 C 0.000000 17 C 1.388805 0.000000 18 C 8.377546 7.132268 0.000000 19 O 5.975441 4.867649 3.188413 0.000000 20 C 4.515234 3.298295 4.309417 3.440230 0.000000 21 N 5.372747 4.207892 3.353833 2.911292 1.154142 22 C 4.880233 3.912635 4.543796 1.395213 3.541032 23 H 4.526547 3.382927 5.842616 5.184672 2.070246 24 H 6.518249 5.394163 7.115278 6.703212 4.791185 25 H 8.162327 7.163819 8.337576 8.603281 6.132003 26 H 9.236286 8.170648 7.727321 8.805807 6.210592 27 H 8.956906 7.763050 5.571981 7.218287 5.009626 28 H 7.530087 6.205597 3.481058 4.808339 3.281841 29 H 3.861103 3.392833 7.581051 6.633729 3.385934 30 H 3.390380 3.867516 9.583922 8.085488 5.330431 31 H 2.149621 3.392414 10.135318 7.922427 6.069535 32 H 1.083914 2.143251 8.895794 6.225258 5.316117 33 H 2.160020 1.082820 6.685960 4.175171 3.357166 34 H 8.653988 7.500587 1.093657 3.427219 4.719042 35 H 9.065259 7.796429 1.094848 3.536780 5.168734 36 H 8.750718 7.478773 1.094508 4.077056 4.405704 37 H 4.061022 3.166919 4.902064 2.075092 2.990853 38 H 4.650268 3.614694 5.035348 2.074608 3.715479 39 H 5.344371 4.589882 5.178309 2.042918 4.567220 21 22 23 24 25 21 N 0.000000 22 C 3.385284 0.000000 23 H 3.119992 5.110647 0.000000 24 H 5.619985 6.705134 3.254223 0.000000 25 H 6.892536 8.766213 4.335943 2.476577 0.000000 26 H 6.666285 9.269233 4.843651 4.288623 2.476748 27 H 5.063505 7.954391 4.482295 4.951426 4.288832 28 H 3.163393 5.618943 3.491722 4.285113 4.954168 29 H 4.360611 6.272695 2.386821 5.162306 5.720141 30 H 6.237296 7.380862 4.671583 7.104734 7.744333 31 H 6.922782 6.872087 5.832578 7.960505 9.189836 32 H 6.083846 4.983139 5.475930 7.226857 9.023735 33 H 4.136106 3.127693 3.704349 5.300901 7.332781 34 H 3.630074 4.757190 6.451084 8.047535 9.232195 35 H 4.299687 4.916439 6.594413 7.457866 8.768906 36 H 3.516891 5.362995 5.692634 6.891081 7.812344 37 H 2.965274 1.100874 4.607555 6.659226 8.585360 38 H 3.831540 1.098685 4.895239 6.039964 8.256709 39 H 4.336792 1.095050 6.164562 7.725306 9.836997 26 27 28 29 30 26 H 0.000000 27 H 2.475200 0.000000 28 H 4.294137 2.484913 0.000000 29 H 6.117978 6.033212 5.562428 0.000000 30 H 8.395526 8.483359 7.958486 2.469686 0.000000 31 H 10.194166 10.138996 9.087587 4.283612 2.476472 32 H 10.201016 9.892984 8.323604 4.944994 4.286974 33 H 8.402371 7.873840 6.056443 4.276068 4.949869 34 H 8.510917 6.264061 4.336067 7.941179 9.810017 35 H 8.250721 6.159966 4.061855 8.476180 10.483980 36 H 6.942958 4.673829 2.872914 7.458594 9.611649 37 H 9.041462 7.788211 5.622431 5.426182 6.399031 38 H 9.025144 7.948210 5.621777 6.222360 7.343667 39 H 10.362048 9.004313 6.647560 7.167681 8.043468 31 32 33 34 35 31 H 0.000000 32 H 2.477091 0.000000 33 H 4.297685 2.488548 0.000000 34 H 10.321677 9.144026 7.102184 0.000000 35 H 10.921097 9.510865 7.233047 1.762707 0.000000 36 H 10.418184 9.372021 7.139893 1.767475 1.760870 37 H 5.944874 4.270518 2.613488 5.033667 5.474054 38 H 6.758845 4.710013 2.647914 5.443897 5.304527 39 H 7.264470 5.247914 3.789076 5.241942 5.447914 36 37 38 39 36 H 0.000000 37 H 5.601762 0.000000 38 H 5.779570 1.772613 0.000000 39 H 6.100560 1.770751 1.776487 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2880693 0.2201735 0.1469504 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7399164021 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7087405209 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46449995 A.U. after 6 cycles Convg = 0.5344D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14328148D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119511 -0.000025766 -0.000159557 2 16 0.000008120 -0.000178268 -0.000303507 3 7 0.000036530 -0.000284573 -0.000096141 4 6 0.000095159 -0.000061996 0.000001544 5 6 0.000090571 0.000038655 0.000107371 6 13 -0.000218951 -0.000038865 0.000010111 7 8 -0.000162797 -0.000006748 -0.000084054 8 6 -0.000119004 -0.000070523 0.000019312 9 6 -0.000181721 -0.000058148 0.000085466 10 6 0.000009660 -0.000001772 -0.000032762 11 6 0.000290963 0.000048137 -0.000242149 12 6 0.000347461 0.000036432 -0.000309400 13 6 0.000060954 0.000177901 0.000237858 14 6 0.000063363 0.000167961 0.000174912 15 6 0.000095323 0.000035308 0.000011978 16 6 0.000122694 -0.000002787 -0.000007795 17 6 0.000117828 0.000009041 0.000050847 18 6 -0.000513379 -0.000204724 0.000853688 19 8 0.000044386 0.000136084 -0.000107705 20 6 0.000001440 0.000068902 -0.000129842 21 7 -0.000332881 0.000264813 -0.000126496 22 6 0.000087253 -0.000003945 -0.000183347 23 1 0.000006723 -0.000001128 0.000008868 24 1 -0.000024411 -0.000009858 0.000010305 25 1 -0.000031624 -0.000008729 0.000019456 26 1 -0.000004335 0.000000662 0.000002573 27 1 0.000037601 0.000007681 -0.000027974 28 1 0.000041005 0.000006307 -0.000038292 29 1 0.000002764 0.000020343 0.000025521 30 1 0.000003815 0.000019961 0.000020037 31 1 0.000014725 0.000001589 -0.000004148 32 1 0.000011863 -0.000004802 -0.000006826 33 1 0.000010985 -0.000005212 -0.000000834 34 1 -0.000086298 -0.000031099 0.000062508 35 1 -0.000001305 -0.000007107 0.000115758 36 1 -0.000070550 -0.000023948 0.000095184 37 1 -0.000000767 0.000023537 -0.000005771 38 1 0.000012742 -0.000028563 0.000001694 39 1 0.000014584 -0.000004754 -0.000048396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000853688 RMS 0.000142592 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000455 Magnitude of corrector gradient = 0.0015463499 Magnitude of analytic gradient = 0.0015423707 Magnitude of difference = 0.0000439025 Angle between gradients (degrees)= 1.6221 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000884565 Current lowest Hessian eigenvalue = 0.0000216039 Pt 25 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.902473 -1.382616 -0.642297 2 16 0 1.090883 0.002557 -1.498403 3 7 0 -0.454739 -0.151676 -1.177726 4 6 0 -0.889242 -0.567520 0.142695 5 6 0 -2.400193 -0.714630 0.211300 6 13 0 1.327759 2.556519 0.375891 7 8 0 1.802892 1.198160 -0.709657 8 6 0 1.694123 -2.645249 -1.187188 9 6 0 2.222387 -3.758299 -0.547610 10 6 0 2.937270 -3.606620 0.635941 11 6 0 3.134825 -2.341002 1.174048 12 6 0 2.623422 -1.218745 0.531535 13 6 0 -2.965251 -1.636102 1.086616 14 6 0 -4.345830 -1.770254 1.162451 15 6 0 -5.163411 -0.981361 0.362898 16 6 0 -4.597680 -0.063943 -0.515203 17 6 0 -3.217678 0.070099 -0.595191 18 6 0 2.884125 3.234271 1.308924 19 8 0 0.114035 3.599837 -0.226951 20 6 0 -0.412138 0.466771 1.093312 21 7 0 0.131219 1.342902 1.612161 22 6 0 -1.165917 3.398328 -0.744386 23 1 0 -0.423776 -1.508919 0.474878 24 1 0 1.122457 -2.756155 -2.102633 25 1 0 2.074048 -4.743979 -0.972833 26 1 0 3.346378 -4.477239 1.135322 27 1 0 3.694315 -2.222181 2.094639 28 1 0 2.791687 -0.224287 0.924842 29 1 0 -2.326269 -2.258126 1.706121 30 1 0 -4.780898 -2.494052 1.841845 31 1 0 -6.240782 -1.086487 0.420444 32 1 0 -5.233398 0.547554 -1.145127 33 1 0 -2.758356 0.762111 -1.289914 34 1 0 2.613353 3.947897 2.092177 35 1 0 3.546936 3.754211 0.609606 36 1 0 3.470180 2.435171 1.773603 37 1 0 -1.813265 2.853863 -0.039816 38 1 0 -1.146136 2.825724 -1.681854 39 1 0 -1.638456 4.365531 -0.945279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819423 0.000000 3 N 2.712627 1.586054 0.000000 4 C 3.012352 2.634214 1.450942 0.000000 5 C 4.437090 3.952854 2.455830 1.519646 0.000000 6 Al 4.108989 3.176761 3.595184 3.837850 4.962372 7 O 2.583575 1.599544 2.671711 3.330422 4.708805 8 C 1.390884 2.733428 3.291747 3.572019 4.737772 9 C 2.398995 4.040834 4.535612 4.509969 5.586422 10 C 2.766024 4.581564 5.170276 4.911376 6.085428 11 C 2.395058 4.100239 4.817568 4.516862 5.848795 12 C 1.387265 2.821507 3.679034 3.593619 5.058992 13 C 5.171859 5.081313 3.692348 2.518465 1.390891 14 C 6.515265 6.307206 4.820458 3.799273 2.409260 15 C 7.148297 6.599146 5.023295 4.299800 2.780198 16 C 6.633781 5.773288 4.196498 3.799860 2.404195 17 C 5.322457 4.402732 2.832378 2.524411 1.390866 18 C 5.107500 4.641204 5.366198 5.481971 6.687497 19 O 5.309977 3.938432 3.911691 4.302332 5.012787 20 C 3.433657 3.031757 2.354126 1.483597 2.475079 21 N 3.955802 3.520381 3.218786 2.617323 3.550197 22 C 5.681802 4.146438 3.646380 4.073256 4.399227 23 H 2.583693 2.910772 2.138731 1.101470 2.146297 24 H 2.151190 2.824285 3.182186 3.725393 4.683073 25 H 3.381930 4.875699 5.246521 5.241021 6.136502 26 H 3.849867 5.665009 6.205576 5.849075 6.930665 27 H 3.377333 4.963594 5.675386 5.249474 6.554594 28 H 2.142043 2.969226 3.868507 3.778729 5.263572 29 H 4.915673 5.201595 4.031914 2.714313 2.149961 30 H 7.216211 7.201953 5.772364 4.663006 3.390100 31 H 8.217646 7.656455 6.075057 5.383814 3.864213 32 H 7.409390 6.357543 4.829655 4.666216 3.385270 33 H 5.171324 3.928998 2.480775 2.704418 2.136045 34 H 6.032998 5.547601 6.075521 6.038016 7.100176 35 H 5.537013 4.954877 5.870598 6.210881 7.449667 36 H 4.782236 4.720666 5.550416 5.539005 6.842757 37 H 5.667226 4.323367 3.489084 3.548661 3.625147 38 H 5.299512 3.606686 3.097917 3.861228 4.206044 39 H 6.758045 5.175981 4.675509 5.106859 5.265545 6 7 8 9 10 6 Al 0.000000 7 O 1.802583 0.000000 8 C 5.443880 3.874488 0.000000 9 C 6.444388 4.976818 1.388165 0.000000 10 C 6.375142 5.116968 2.406958 1.390991 0.000000 11 C 5.280933 4.224696 2.782737 2.409436 1.389380 12 C 3.994444 2.838178 2.419199 2.788318 2.410674 13 C 6.042610 5.830507 5.281887 5.838322 6.239054 14 C 7.178388 7.079763 6.539684 7.072349 7.529475 15 C 7.392703 7.377673 7.224754 7.942948 8.519834 16 C 6.540008 6.526717 6.833849 7.756458 8.405425 17 C 5.271269 5.147012 5.643524 6.652308 7.274430 18 C 1.937052 3.064227 6.497341 7.265029 6.874120 19 O 1.710280 2.975448 6.513051 7.660948 7.787699 20 C 2.812291 2.948217 4.395644 5.242573 5.293415 21 N 2.105454 2.864660 5.117067 5.921135 5.772755 22 C 2.860435 3.695371 6.700800 7.920646 8.234728 23 H 4.427805 3.699926 2.922193 3.620411 3.965214 24 H 5.865981 4.247350 1.084961 2.152263 3.393615 25 H 7.461452 5.954142 2.143586 1.083691 2.151021 26 H 7.356990 6.164125 3.388242 2.147671 1.083848 27 H 5.602736 4.810435 3.866542 3.392301 2.148858 28 H 3.190190 2.381734 3.395051 3.870588 3.397769 29 H 6.188880 5.901852 4.968366 5.293402 5.537921 30 H 8.060582 7.967990 7.150091 7.506918 7.890635 31 H 8.399779 8.437856 8.244813 8.927538 9.520196 32 H 7.028387 7.079710 7.627995 8.630535 9.337515 33 H 4.763522 4.618638 5.607604 6.767047 7.432017 34 H 2.556231 4.008512 7.420834 8.155169 7.700407 35 H 2.532555 3.363859 6.900324 7.715658 7.386083 36 H 2.560916 3.236762 6.142584 6.730831 6.171022 37 H 3.182336 4.033191 6.622573 7.763056 8.047489 38 H 3.229078 3.505837 6.184118 7.482167 7.963757 39 H 3.717049 4.683015 7.766315 9.003381 9.326989 11 12 13 14 15 11 C 0.000000 12 C 1.390617 0.000000 13 C 6.141291 5.631658 0.000000 14 C 7.502406 7.019451 1.389153 0.000000 15 C 8.447918 7.792276 2.405070 1.389272 0.000000 16 C 8.235910 7.387392 2.775308 2.406128 1.390241 17 C 7.021247 6.086796 2.409007 2.783691 2.410266 18 C 5.582537 4.527875 7.614798 8.794258 9.133967 19 O 6.810399 5.485531 6.214701 7.117493 7.013326 20 C 4.524495 3.517270 3.307643 4.525814 5.020477 21 N 4.773336 3.733746 4.328832 5.471558 5.915739 22 C 7.424061 6.107735 5.651164 6.360984 6.032223 23 H 3.720866 3.061508 2.617153 3.990433 4.770220 24 H 3.867637 3.399319 5.304261 6.444761 6.981467 25 H 3.392440 3.871978 6.268553 7.390353 8.265730 26 H 2.147036 3.391903 6.921783 8.154665 9.232243 27 H 1.083805 2.144059 6.760874 8.106611 9.110317 28 H 2.158780 1.082566 5.929732 7.306888 8.010776 29 H 5.487579 5.192245 1.085817 2.147609 3.388768 30 H 7.945316 7.626747 2.145466 1.083856 2.149845 31 H 9.489138 8.865887 3.387472 2.146847 1.084016 32 H 9.151475 8.225609 3.859213 3.388943 2.148632 33 H 7.101408 6.017059 3.382621 3.866141 3.399379 34 H 6.376922 5.397211 7.956947 9.054936 9.368353 35 H 6.135149 5.058583 8.467089 9.649928 9.917493 36 H 4.825325 3.951055 7.646044 8.896579 9.391575 37 H 7.276241 6.049527 4.770294 5.407568 5.108288 38 H 7.292315 5.955367 5.557113 6.281014 5.900289 39 H 8.500197 7.178351 6.473684 7.029955 6.536505 16 17 18 19 20 16 C 0.000000 17 C 1.388803 0.000000 18 C 8.377533 7.132295 0.000000 19 O 5.975503 4.867747 3.188408 0.000000 20 C 4.515279 3.298400 4.309396 3.440356 0.000000 21 N 5.372837 4.208032 3.353762 2.911423 1.154143 22 C 4.880251 3.912683 4.543769 1.395214 3.541094 23 H 4.526554 3.382933 5.842576 5.184707 2.070253 24 H 6.518275 5.394151 7.115294 6.703263 4.791274 25 H 8.162360 7.163820 8.337573 8.603328 6.132047 26 H 9.236313 8.170666 7.727303 8.805849 6.210591 27 H 8.956922 7.763078 5.571950 7.218315 5.009598 28 H 7.530085 6.205612 3.481048 4.808364 3.281835 29 H 3.861092 3.392827 7.581055 6.633820 3.385926 30 H 3.390380 3.867515 9.583854 8.085528 5.330369 31 H 2.149608 3.392398 10.135200 7.922402 6.069469 32 H 1.083914 2.143251 8.895785 6.225313 5.316172 33 H 2.160013 1.082819 6.686039 4.175309 3.357340 34 H 8.654033 7.500678 1.093647 3.427256 4.719063 35 H 9.065223 7.796423 1.094852 3.536731 5.168704 36 H 8.750690 7.478783 1.094508 4.077054 4.405654 37 H 4.061102 3.167042 4.901967 2.075086 2.990877 38 H 4.650205 3.614636 5.035341 2.074614 3.715503 39 H 5.344363 4.589907 5.178312 2.042917 4.567279 21 22 23 24 25 21 N 0.000000 22 C 3.385359 0.000000 23 H 3.119986 5.110622 0.000000 24 H 5.620010 6.705159 3.254228 0.000000 25 H 6.892525 8.766226 4.335967 2.476574 0.000000 26 H 6.666233 9.269232 4.843673 4.288625 2.476750 27 H 5.063423 7.954372 4.482303 4.951431 4.288836 28 H 3.163318 5.618922 3.491697 4.285124 4.954169 29 H 4.360673 6.272709 2.386786 5.162205 5.720057 30 H 6.237296 7.380842 4.671573 7.104731 7.744344 31 H 6.922753 6.872019 5.832578 7.960590 9.189933 32 H 6.083941 4.983163 5.475944 7.226909 9.023789 33 H 4.136303 3.127795 3.704367 5.300888 7.332782 34 H 3.630069 4.757205 6.451096 8.047578 9.232217 35 H 4.299611 4.916394 6.594335 7.457829 8.768851 36 H 3.516785 5.362960 5.692577 6.891073 7.812317 37 H 2.965308 1.100873 4.607544 6.659278 8.585391 38 H 3.831570 1.098686 4.895144 6.039946 8.256676 39 H 4.336881 1.095049 6.164533 7.725317 9.837003 26 27 28 29 30 26 H 0.000000 27 H 2.475204 0.000000 28 H 4.294133 2.484903 0.000000 29 H 6.117941 6.033214 5.562407 0.000000 30 H 8.395523 8.483339 7.958440 2.469673 0.000000 31 H 10.194208 10.138978 9.087535 4.283586 2.476466 32 H 10.201056 9.893007 8.323611 4.944983 4.286972 33 H 8.402400 7.873891 6.056492 4.276068 4.949868 34 H 8.510923 6.264051 4.336080 7.941260 9.810011 35 H 8.250659 6.159895 4.061800 8.476148 10.483894 36 H 6.942920 4.673781 2.872885 7.458580 9.611565 37 H 9.041456 7.788168 5.622380 5.426223 6.399038 38 H 9.025100 7.948157 5.621733 6.222268 7.343567 39 H 10.362048 9.004304 6.647552 7.167694 8.043438 31 32 33 34 35 31 H 0.000000 32 H 2.477080 0.000000 33 H 4.297666 2.488541 0.000000 34 H 10.321599 9.144067 7.102325 0.000000 35 H 10.920969 9.510837 7.233087 1.762699 0.000000 36 H 10.418056 9.371999 7.139953 1.767478 1.760865 37 H 5.944838 4.270607 2.613689 5.033612 5.473951 38 H 6.758733 4.709974 2.647899 5.443926 5.304508 39 H 7.264373 5.247905 3.789141 5.241987 5.447905 36 37 38 39 36 H 0.000000 37 H 5.601659 0.000000 38 H 5.779540 1.772609 0.000000 39 H 6.100555 1.770752 1.776493 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2880678 0.2201738 0.1469504 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7387185292 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7075426133 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46449981 A.U. after 5 cycles Convg = 0.4798D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14327835D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120759 -0.000024986 -0.000158992 2 16 0.000008117 -0.000175026 -0.000302669 3 7 0.000036768 -0.000289844 -0.000105503 4 6 0.000094552 -0.000061851 0.000002468 5 6 0.000088258 0.000040431 0.000111952 6 13 -0.000213544 -0.000040643 0.000008768 7 8 -0.000158196 -0.000009339 -0.000079839 8 6 -0.000119136 -0.000067766 0.000019582 9 6 -0.000181033 -0.000057272 0.000085680 10 6 0.000010173 0.000000219 -0.000033894 11 6 0.000290291 0.000046729 -0.000242018 12 6 0.000345484 0.000036987 -0.000308841 13 6 0.000063686 0.000178931 0.000239835 14 6 0.000062542 0.000166049 0.000176504 15 6 0.000097176 0.000036327 0.000012206 16 6 0.000122600 -0.000001805 -0.000007948 17 6 0.000121763 0.000010741 0.000053407 18 6 -0.000507718 -0.000206919 0.000845288 19 8 0.000043035 0.000133093 -0.000104452 20 6 -0.000000286 0.000066452 -0.000141758 21 7 -0.000336280 0.000267320 -0.000125408 22 6 0.000085027 -0.000004389 -0.000183183 23 1 0.000006972 -0.000002569 0.000009592 24 1 -0.000024551 -0.000009134 0.000010950 25 1 -0.000032134 -0.000007918 0.000019880 26 1 -0.000004682 0.000000536 0.000002574 27 1 0.000037407 0.000007308 -0.000028671 28 1 0.000041349 0.000006533 -0.000038740 29 1 0.000003793 0.000020670 0.000028187 30 1 0.000002868 0.000019853 0.000019591 31 1 0.000006522 -0.000001079 -0.000006011 32 1 0.000012121 -0.000005058 -0.000007341 33 1 0.000012472 -0.000004392 0.000000833 34 1 -0.000088789 -0.000028300 0.000067213 35 1 -0.000001797 -0.000007579 0.000117385 36 1 -0.000071121 -0.000023593 0.000096279 37 1 -0.000002395 0.000023762 -0.000006258 38 1 0.000013526 -0.000027534 0.000002230 39 1 0.000014399 -0.000004944 -0.000048876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845288 RMS 0.000142193 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000020 Magnitude of corrector gradient = 0.0015359786 Magnitude of analytic gradient = 0.0015380485 Magnitude of difference = 0.0000132143 Angle between gradients (degrees)= 0.4865 Pt 25 Step number 5 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16995 NET REACTION COORDINATE UP TO THIS POINT = 4.26631 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.904371 -1.382995 -0.644785 2 16 0 1.090952 0.001514 -1.500187 3 7 0 -0.454242 -0.155668 -1.179213 4 6 0 -0.887756 -0.568522 0.142684 5 6 0 -2.398814 -0.713966 0.213094 6 13 0 1.326315 2.556236 0.375980 7 8 0 1.801037 1.198015 -0.710546 8 6 0 1.692277 -2.646281 -1.186894 9 6 0 2.219556 -3.759168 -0.546279 10 6 0 2.937442 -3.606590 0.635387 11 6 0 3.139352 -2.340267 1.170256 12 6 0 2.628789 -1.218165 0.526722 13 6 0 -2.964260 -1.633250 1.090435 14 6 0 -4.344862 -1.767649 1.165223 15 6 0 -5.161919 -0.980849 0.363055 16 6 0 -4.595769 -0.063957 -0.515305 17 6 0 -3.215783 0.070328 -0.594283 18 6 0 2.876219 3.231064 1.322089 19 8 0 0.114489 3.601344 -0.228089 20 6 0 -0.412114 0.467856 1.091016 21 7 0 0.126624 1.346482 1.610368 22 6 0 -1.164592 3.398262 -0.747250 23 1 0 -0.422505 -1.509370 0.476650 24 1 0 1.117895 -2.757801 -2.100573 25 1 0 2.068036 -4.745420 -0.969097 26 1 0 3.345539 -4.477108 1.135775 27 1 0 3.701320 -2.220824 2.089268 28 1 0 2.799664 -0.223115 0.917499 29 1 0 -2.325611 -2.254111 1.711447 30 1 0 -4.780358 -2.490351 1.845510 31 1 0 -6.239276 -1.086800 0.419196 32 1 0 -5.231137 0.546607 -1.146486 33 1 0 -2.756045 0.761385 -1.289663 34 1 0 2.596825 3.942517 2.104468 35 1 0 3.546698 3.752929 0.631480 36 1 0 3.456956 2.430738 1.791481 37 1 0 -1.813811 2.858134 -0.041028 38 1 0 -1.143548 2.820638 -1.681696 39 1 0 -1.635858 4.364815 -0.954285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819403 0.000000 3 N 2.712009 1.585987 0.000000 4 C 3.013212 2.634247 1.451136 0.000000 5 C 4.438576 3.952937 2.455927 1.519673 0.000000 6 Al 4.110189 3.178365 3.597698 3.836750 4.959570 7 O 2.583914 1.599802 2.671777 3.328403 4.706116 8 C 1.390956 2.733234 3.287971 3.569515 4.736120 9 C 2.399009 4.040596 4.531557 4.506693 5.583838 10 C 2.765946 4.581334 5.167703 4.909660 6.084508 11 C 2.394979 4.100140 4.817301 4.518028 5.850837 12 C 1.387220 2.821510 3.680243 3.596610 5.062545 13 C 5.174668 5.082178 3.692525 2.518680 1.390877 14 C 6.517438 6.307332 4.819937 3.799352 2.409129 15 C 7.149120 6.598114 5.022125 4.299656 2.780012 16 C 6.633885 5.771748 4.195406 3.799591 2.404098 17 C 5.322656 4.401519 2.831842 2.524076 1.390832 18 C 5.109072 4.645687 5.368280 5.476801 6.679753 19 O 5.312339 3.940874 3.917043 4.304619 5.013305 20 C 3.435805 3.031669 2.354675 1.483120 2.472736 21 N 3.961836 3.523411 3.221121 2.617308 3.546217 22 C 5.682381 4.146359 3.649879 4.074801 4.399544 23 H 2.586104 2.912251 2.139018 1.101448 2.146608 24 H 2.151268 2.824006 3.176729 3.721260 4.679482 25 H 3.381992 4.875463 5.241360 5.236339 6.132124 26 H 3.849792 5.664760 6.202607 5.846714 6.928937 27 H 3.377282 4.963567 5.675960 5.251563 6.557613 28 H 2.141869 2.969067 3.871518 3.783742 5.268898 29 H 4.919697 5.203397 4.032543 2.714711 2.149993 30 H 7.218962 7.202456 5.771912 4.663195 3.389997 31 H 8.218198 7.655110 6.073594 5.383664 3.864018 32 H 7.408815 6.355395 4.828353 4.665880 3.385197 33 H 5.170465 3.926973 2.480219 2.703844 2.136013 34 H 6.033155 5.549117 6.073442 6.028298 7.086363 35 H 5.541102 4.964656 5.879053 6.211139 7.448310 36 H 4.784399 4.725905 5.550855 5.530878 6.831582 37 H 5.672440 4.327479 3.496698 3.554335 3.628596 38 H 5.294858 3.601860 3.096131 3.857485 4.202302 39 H 6.757686 5.174157 4.677775 5.108895 5.266773 6 7 8 9 10 6 Al 0.000000 7 O 1.802961 0.000000 8 C 5.444510 3.875222 0.000000 9 C 6.444592 4.977530 1.388138 0.000000 10 C 6.375222 5.117341 2.406935 1.391033 0.000000 11 C 5.281451 4.224682 2.782773 2.409522 1.389399 12 C 3.995656 2.837944 2.419307 2.788458 2.410737 13 C 6.039145 5.828178 5.281647 5.836978 6.239490 14 C 7.175035 7.077129 6.538463 7.070147 7.529567 15 C 7.389744 7.374471 7.221912 7.939277 8.518705 16 C 6.536886 6.523022 6.830736 7.752689 8.403785 17 C 5.267998 5.143314 5.640940 6.649079 7.272826 18 C 1.937193 3.069350 6.499223 7.265352 6.872323 19 O 1.710459 2.975433 6.514717 7.662224 7.789029 20 C 2.809759 2.945641 4.394904 5.241579 5.294170 21 N 2.103920 2.865719 5.120361 5.924453 5.777907 22 C 2.859243 3.692885 6.700112 7.919701 8.234460 23 H 4.426924 3.699122 2.921001 3.617797 3.963934 24 H 5.866493 4.248215 1.084971 2.152260 3.393622 25 H 7.461473 5.955045 2.143598 1.083710 2.151086 26 H 7.356798 6.164528 3.388213 2.147692 1.083850 27 H 5.603241 4.810248 3.866588 3.392378 2.148867 28 H 3.191989 2.380629 3.395071 3.870767 3.398011 29 H 6.185424 5.900208 4.969668 5.293493 5.539570 30 H 8.057234 7.965691 7.149461 7.505288 7.891440 31 H 8.397128 8.434651 8.241422 8.923314 9.518836 32 H 7.025432 7.075723 7.624293 8.626284 9.335406 33 H 4.760412 4.614436 5.604491 6.763477 7.429725 34 H 2.554142 4.011219 7.420481 8.153818 7.698262 35 H 2.535243 3.372826 6.906175 7.718810 7.384696 36 H 2.561060 3.243735 6.144993 6.731360 6.168937 37 H 3.182047 4.033780 6.626028 7.766081 8.051373 38 H 3.225548 3.499517 6.178506 7.476194 7.958179 39 H 3.716857 4.679774 7.764410 9.001655 9.326598 11 12 13 14 15 11 C 0.000000 12 C 1.390656 0.000000 13 C 6.144943 5.636689 0.000000 14 C 7.506089 7.024345 1.389143 0.000000 15 C 8.450484 7.796039 2.405080 1.389284 0.000000 16 C 8.237402 7.390010 2.775410 2.406179 1.390228 17 C 7.022272 6.088997 2.409090 2.783674 2.410169 18 C 5.579607 4.526529 7.604368 8.783834 9.125328 19 O 6.812334 5.488087 6.214352 7.117107 7.013303 20 C 4.528216 3.522525 3.305767 4.524322 5.018896 21 N 4.781458 3.743331 4.324662 5.467189 5.911086 22 C 7.425058 6.109349 5.650841 6.360685 6.032247 23 H 3.722674 3.065567 2.617747 3.990705 4.770145 24 H 3.867679 3.399405 5.301993 6.441082 6.975893 25 H 3.392538 3.872138 6.265084 7.385642 8.259472 26 H 2.147042 3.391959 6.921210 8.153791 9.230263 27 H 1.083816 2.144108 6.765565 8.111737 9.114513 28 H 2.159075 1.082603 5.936431 7.313768 8.016755 29 H 5.492370 5.198349 1.085817 2.147646 3.388805 30 H 7.949862 7.632373 2.145454 1.083857 2.149850 31 H 9.491783 8.869690 3.387462 2.146839 1.084010 32 H 9.152400 8.227544 3.859316 3.388992 2.148634 33 H 7.101207 6.017832 3.382676 3.866112 3.399277 34 H 6.374987 5.396568 7.939970 9.037433 9.352548 35 H 6.130518 5.056215 8.462515 9.645641 9.915680 36 H 4.821751 3.949680 7.631480 8.881837 9.378930 37 H 7.281785 6.056009 4.772450 5.409171 5.109883 38 H 7.287784 5.951433 5.553091 6.277398 5.897424 39 H 8.501436 7.179850 6.474745 7.031226 6.537937 16 17 18 19 20 16 C 0.000000 17 C 1.388752 0.000000 18 C 8.370411 7.125673 0.000000 19 O 5.975236 4.867533 3.188622 0.000000 20 C 4.512877 3.295272 4.301377 3.440363 0.000000 21 N 5.367385 4.202468 3.345897 2.909377 1.154101 22 C 4.879932 3.912279 4.542937 1.395284 3.540160 23 H 4.526514 3.383008 5.836785 5.186946 2.070501 24 H 6.512743 5.389618 7.118484 6.704605 4.788739 25 H 8.156489 7.158957 8.338284 8.604296 6.129719 26 H 9.233977 8.168428 7.724693 8.806883 6.210847 27 H 8.959775 7.765123 5.567085 7.220328 5.014563 28 H 7.534632 6.209444 3.478635 4.811343 3.289843 29 H 3.861194 3.392907 7.569529 6.633418 3.384598 30 H 3.390414 3.867501 9.572446 8.085053 5.329334 31 H 2.149562 3.392285 10.126767 7.922626 6.068288 32 H 1.083915 2.143227 8.889848 6.224997 5.313718 33 H 2.159954 1.082807 6.681538 4.175197 3.353775 34 H 8.639934 7.487558 1.093775 3.423334 4.706812 35 H 9.065512 7.797128 1.094910 3.541454 5.164792 36 H 8.740203 7.469194 1.094580 4.076895 4.394686 37 H 4.062370 3.169145 4.898320 2.075016 2.993277 38 H 4.647492 3.611208 5.034848 2.074881 3.709246 39 H 5.344886 4.590031 5.179392 2.043027 4.568052 21 22 23 24 25 21 N 0.000000 22 C 3.381628 0.000000 23 H 3.121338 5.112092 0.000000 24 H 5.621284 6.703607 3.251689 0.000000 25 H 6.894490 8.764626 4.331859 2.476618 0.000000 26 H 6.670896 9.268685 4.841494 4.288632 2.476791 27 H 5.072817 7.955946 4.484711 4.951484 4.288916 28 H 3.176294 5.621484 3.497309 4.285059 4.954369 29 H 4.357516 6.272359 2.387714 5.161679 5.718048 30 H 6.233382 7.380510 4.671936 7.101583 7.740016 31 H 6.918413 6.872321 5.832384 7.954209 9.182826 32 H 6.078294 4.982782 5.475816 7.220775 9.017480 33 H 4.130654 3.127308 3.704268 5.296192 7.327989 34 H 3.617379 4.751502 6.441213 8.047600 9.230746 35 H 4.294895 4.921681 6.593204 7.466780 8.773268 36 H 3.507068 5.360967 5.683613 6.894942 7.813267 37 H 2.962683 1.100896 4.612897 6.661482 8.587438 38 H 3.824154 1.098764 4.891557 6.033950 8.250291 39 H 4.335219 1.095070 6.166511 7.721968 9.834401 26 27 28 29 30 26 H 0.000000 27 H 2.475186 0.000000 28 H 4.294424 2.485331 0.000000 29 H 6.118419 6.038854 5.569896 0.000000 30 H 8.395304 8.489460 7.966071 2.469730 0.000000 31 H 10.191975 10.143501 9.093772 4.283609 2.476443 32 H 10.198324 9.895331 8.327441 4.945087 4.286998 33 H 8.399636 7.874535 6.058605 4.276114 4.949842 34 H 8.508174 6.261542 4.336189 7.923575 9.791409 35 H 8.247926 6.150998 4.055712 8.469645 10.478182 36 H 6.939791 4.667485 2.870334 7.442600 9.595488 37 H 9.044862 7.794270 5.630010 5.428458 6.400447 38 H 9.019264 7.944133 5.618644 6.218019 7.339902 39 H 10.361576 9.006626 6.650303 7.168826 8.044876 31 32 33 34 35 31 H 0.000000 32 H 2.477039 0.000000 33 H 4.297544 2.488516 0.000000 34 H 10.305866 9.131151 7.091752 0.000000 35 H 10.919402 9.512732 7.236346 1.762923 0.000000 36 H 10.405440 9.362936 7.133132 1.767275 1.761206 37 H 5.946348 4.271220 2.615961 5.023221 5.476128 38 H 6.756350 4.708084 2.644685 5.439122 5.312096 39 H 7.266225 5.248018 3.788405 5.239266 5.454167 36 37 38 39 36 H 0.000000 37 H 5.596583 0.000000 38 H 5.777510 1.772695 0.000000 39 H 6.100544 1.770817 1.776508 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2879847 0.2202261 0.1470135 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7815300363 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7503535374 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46457710 A.U. after 9 cycles Convg = 0.5200D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14322556D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085713 -0.000028434 -0.000127920 2 16 0.000001969 -0.000073341 -0.000211230 3 7 0.000033101 -0.000160915 -0.000050640 4 6 0.000075478 -0.000051122 -0.000002823 5 6 0.000072016 -0.000012544 0.000044724 6 13 -0.000213525 -0.000030695 0.000061388 7 8 -0.000114715 0.000010010 -0.000050267 8 6 -0.000133467 -0.000047362 0.000041891 9 6 -0.000157186 -0.000049805 0.000090576 10 6 0.000038619 0.000019185 -0.000040139 11 6 0.000289046 0.000032321 -0.000238346 12 6 0.000308993 0.000034282 -0.000289269 13 6 0.000066029 0.000113298 0.000152599 14 6 0.000052159 0.000157774 0.000168427 15 6 0.000082726 0.000083709 0.000084899 16 6 0.000095658 -0.000008861 -0.000009856 17 6 0.000103653 -0.000052934 -0.000022260 18 6 -0.000420298 -0.000197561 0.000711244 19 8 0.000074091 0.000126901 -0.000194870 20 6 -0.000001422 0.000073422 -0.000048677 21 7 -0.000315779 0.000129383 -0.000068075 22 6 0.000077900 0.000006722 -0.000206497 23 1 0.000006656 -0.000000408 0.000005336 24 1 -0.000022708 -0.000004255 0.000021047 25 1 -0.000027641 0.000004516 0.000025330 26 1 -0.000000073 0.000003030 0.000001073 27 1 0.000036354 0.000004127 -0.000035262 28 1 0.000049318 -0.000005459 -0.000044732 29 1 0.000003111 0.000016289 0.000019036 30 1 0.000001934 0.000021673 0.000019801 31 1 0.000000516 0.000006837 0.000006362 32 1 0.000010796 -0.000005977 -0.000004854 33 1 0.000011101 -0.000011060 -0.000005163 34 1 -0.000063309 -0.000046715 0.000020807 35 1 -0.000057401 -0.000046199 0.000160041 36 1 -0.000085359 -0.000009347 0.000062288 37 1 0.000003137 0.000032976 -0.000021100 38 1 0.000010335 -0.000009680 0.000015748 39 1 0.000022472 -0.000023782 -0.000040639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711244 RMS 0.000121706 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.904243 -1.382977 -0.644721 2 16 0 1.090946 0.001702 -1.500063 3 7 0 -0.454235 -0.155135 -1.178979 4 6 0 -0.887809 -0.568503 0.142665 5 6 0 -2.398831 -0.714269 0.212722 6 13 0 1.326156 2.556224 0.376091 7 8 0 1.801144 1.198108 -0.710453 8 6 0 1.692063 -2.646280 -1.186733 9 6 0 2.219510 -3.759143 -0.546198 10 6 0 2.937629 -3.606551 0.635314 11 6 0 3.139618 -2.340226 1.170090 12 6 0 2.628925 -1.218152 0.526614 13 6 0 -2.964234 -1.633538 1.090088 14 6 0 -4.344844 -1.767567 1.165336 15 6 0 -5.161945 -0.980496 0.363502 16 6 0 -4.595829 -0.064017 -0.515315 17 6 0 -3.215834 0.069917 -0.594733 18 6 0 2.876112 3.230772 1.322065 19 8 0 0.114684 3.601387 -0.228592 20 6 0 -0.412280 0.467674 1.091385 21 7 0 0.126673 1.346151 1.610734 22 6 0 -1.164503 3.398353 -0.747526 23 1 0 -0.422427 -1.509363 0.476404 24 1 0 1.117498 -2.757838 -2.100284 25 1 0 2.067916 -4.745394 -0.968958 26 1 0 3.345853 -4.477043 1.135636 27 1 0 3.701825 -2.220742 2.088943 28 1 0 2.800049 -0.223095 0.917239 29 1 0 -2.325548 -2.254463 1.710993 30 1 0 -4.780315 -2.490096 1.845820 31 1 0 -6.239314 -1.086008 0.420163 32 1 0 -5.231234 0.546594 -1.146409 33 1 0 -2.756116 0.760819 -1.290279 34 1 0 2.597115 3.942279 2.104430 35 1 0 3.546454 3.752438 0.631376 36 1 0 3.456677 2.430253 1.791232 37 1 0 -1.813659 2.858290 -0.041233 38 1 0 -1.143621 2.820739 -1.681939 39 1 0 -1.635737 4.364899 -0.954491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819450 0.000000 3 N 2.712092 1.585963 0.000000 4 C 3.013121 2.634229 1.451070 0.000000 5 C 4.438336 3.952821 2.455792 1.519652 0.000000 6 Al 4.110176 3.178184 3.597152 3.836672 4.959672 7 O 2.583979 1.599766 2.671614 3.328543 4.706297 8 C 1.390947 2.733373 3.288230 3.569341 4.735668 9 C 2.399014 4.040727 4.531909 4.506678 5.583573 10 C 2.765982 4.581436 5.168043 4.909828 6.084544 11 C 2.394998 4.100171 4.817523 4.518271 5.851043 12 C 1.387212 2.821496 3.680343 3.596787 5.062683 13 C 5.174400 5.082065 3.692484 2.518621 1.390865 14 C 6.517308 6.307335 4.820019 3.799303 2.409123 15 C 7.149093 6.598200 5.022251 4.299622 2.780002 16 C 6.633803 5.771782 4.195421 3.799587 2.404094 17 C 5.322460 4.401435 2.831681 2.524091 1.390836 18 C 5.108763 4.645225 5.367569 5.476548 6.679747 19 O 5.312210 3.940489 3.916422 4.304743 5.013722 20 C 3.435877 3.031900 2.354613 1.483193 2.472938 21 N 3.961688 3.523410 3.220840 2.617308 3.546539 22 C 5.682331 4.146155 3.649371 4.074917 4.399921 23 H 2.585786 2.912050 2.138981 1.101444 2.146597 24 H 2.151249 2.824188 3.176982 3.720923 4.678754 25 H 3.381977 4.875599 5.241739 5.236261 6.131734 26 H 3.849826 5.664863 6.202983 5.846928 6.929043 27 H 3.377287 4.963558 5.676167 5.251917 6.558023 28 H 2.141848 2.968992 3.871577 3.784120 5.269340 29 H 4.919350 5.203229 4.032484 2.714628 2.149972 30 H 7.218852 7.202479 5.772038 4.663138 3.389990 31 H 8.218253 7.655265 6.073789 5.383625 3.864004 32 H 7.408776 6.355465 4.828375 4.665886 3.385192 33 H 5.170256 3.926850 2.479922 2.703886 2.136013 34 H 6.032931 5.548789 6.072917 6.028298 7.086712 35 H 5.540556 4.963926 5.878097 6.210641 7.448030 36 H 4.783789 4.725162 5.549920 5.530359 6.831302 37 H 5.672331 4.327240 3.496174 3.554424 3.629063 38 H 5.294953 3.601852 3.095812 3.857666 4.202568 39 H 6.757625 5.173967 4.677291 5.108974 5.267129 6 7 8 9 10 6 Al 0.000000 7 O 1.802961 0.000000 8 C 5.444480 3.875315 0.000000 9 C 6.444577 4.977585 1.388146 0.000000 10 C 6.375252 5.117366 2.406950 1.391025 0.000000 11 C 5.281506 4.224661 2.782751 2.409475 1.389375 12 C 3.995720 2.837933 2.419260 2.788402 2.410719 13 C 6.039151 5.828293 5.281161 5.836680 6.239518 14 C 7.174839 7.077216 6.538242 7.070111 7.529754 15 C 7.389452 7.374572 7.221876 7.939416 8.518988 16 C 6.536832 6.523213 6.830555 7.752662 8.403956 17 C 5.268196 5.143566 5.640535 6.648836 7.272863 18 C 1.937072 3.068942 6.498907 7.265016 6.872001 19 O 1.710459 2.975246 6.514562 7.662152 7.789077 20 C 2.809955 2.946082 4.394860 5.241563 5.294261 21 N 2.104134 2.865951 5.120135 5.924218 5.777731 22 C 2.859209 3.692901 6.700035 7.919712 8.234586 23 H 4.426805 3.699094 2.920560 3.617603 3.964016 24 H 5.866449 4.248354 1.084963 2.152260 3.393624 25 H 7.461433 5.955099 2.143588 1.083696 2.151058 26 H 7.356829 6.164536 3.388232 2.147696 1.083848 27 H 5.603309 4.810170 3.866559 3.392330 2.148836 28 H 3.192150 2.380548 3.395020 3.870699 3.397967 29 H 6.185436 5.900274 4.969057 5.293063 5.539517 30 H 8.056950 7.965738 7.149297 7.505317 7.891670 31 H 8.396674 8.434716 8.241559 8.923632 9.519228 32 H 7.025381 7.075936 7.624179 8.626309 9.335602 33 H 4.760799 4.614763 5.604047 6.763177 7.429707 34 H 2.554143 4.010936 7.420242 8.153547 7.697992 35 H 2.534920 3.372122 6.905641 7.718245 7.384131 36 H 2.560784 3.243053 6.144374 6.730735 6.168351 37 H 3.181798 4.033716 6.625900 7.766072 8.051498 38 H 3.225717 3.499766 6.178563 7.476323 7.958412 39 H 3.716795 4.679773 7.764331 9.001650 9.326692 11 12 13 14 15 11 C 0.000000 12 C 1.390654 0.000000 13 C 6.145146 5.636797 0.000000 14 C 7.506340 7.024477 1.389140 0.000000 15 C 8.450764 7.796201 2.405063 1.389271 0.000000 16 C 8.237649 7.390177 2.775395 2.406172 1.390230 17 C 7.022475 6.089150 2.409083 2.783676 2.410172 18 C 5.579297 4.526231 7.604274 8.783517 9.124911 19 O 6.812438 5.488142 6.214749 7.117310 7.013347 20 C 4.528408 3.522769 3.305687 4.524028 5.018598 21 N 4.781358 3.743291 4.324735 5.467000 5.910868 22 C 7.425227 6.109472 5.651176 6.360845 6.032267 23 H 3.722861 3.065627 2.617788 3.990821 4.770271 24 H 3.867649 3.399358 5.301232 6.440659 6.975715 25 H 3.392477 3.872067 6.264650 7.385536 8.259588 26 H 2.147023 3.391941 6.921329 8.154076 9.230638 27 H 1.083809 2.144102 6.766008 8.112170 9.114921 28 H 2.159047 1.082593 5.936850 7.314126 8.017084 29 H 5.492537 5.198413 1.085814 2.147642 3.388787 30 H 7.950120 7.632495 2.145454 1.083855 2.149838 31 H 9.492092 8.869862 3.387438 2.146817 1.084005 32 H 9.152653 8.227723 3.859298 3.388982 2.148636 33 H 7.101378 6.017980 3.382662 3.866114 3.399291 34 H 6.374729 5.396347 7.940229 9.037425 9.352410 35 H 6.129949 5.055650 8.462164 9.645110 9.915071 36 H 4.821183 3.949087 7.631127 8.881282 9.378287 37 H 7.281952 6.056103 4.772864 5.409368 5.109903 38 H 7.288057 5.951676 5.553319 6.277528 5.897470 39 H 8.501563 7.179936 6.475065 7.031363 6.537927 16 17 18 19 20 16 C 0.000000 17 C 1.388752 0.000000 18 C 8.370275 7.125793 0.000000 19 O 5.975478 4.868027 3.188633 0.000000 20 C 4.512900 3.295621 4.301331 3.440957 0.000000 21 N 5.367559 4.203000 3.345825 2.910215 1.154087 22 C 4.880157 3.912773 4.542891 1.395290 3.540665 23 H 4.526569 3.382984 5.836470 5.187030 2.070503 24 H 6.512366 5.388937 7.118192 6.704373 4.788622 25 H 8.156383 7.158580 8.337937 8.604186 6.129638 26 H 9.234217 8.168522 7.724366 8.806964 6.210938 27 H 8.960172 7.765516 5.566769 7.220508 5.014835 28 H 7.535020 6.209892 3.478343 4.811526 3.290372 29 H 3.861176 3.392893 7.569435 6.633830 3.384456 30 H 3.390406 3.867501 9.572018 8.085194 5.328912 31 H 2.149564 3.392286 10.126155 7.922490 6.067849 32 H 1.083912 2.143223 8.889726 6.225189 5.313781 33 H 2.159970 1.082807 6.681841 4.175823 3.354373 34 H 8.640135 7.488060 1.093699 3.423692 4.706974 35 H 9.065153 7.796976 1.094780 3.541102 5.164577 36 H 8.739817 7.469030 1.094534 4.076784 4.394352 37 H 4.062647 3.169776 4.898090 2.075043 2.993615 38 H 4.647642 3.611524 5.034920 2.074840 3.709865 39 H 5.345121 4.590534 5.179357 2.043001 4.568459 21 22 23 24 25 21 N 0.000000 22 C 3.382315 0.000000 23 H 3.121246 5.112178 0.000000 24 H 5.621042 6.703445 3.251058 0.000000 25 H 6.894212 8.764598 4.331601 2.476604 0.000000 26 H 6.670714 9.268844 4.841657 4.288637 2.476783 27 H 5.072783 7.956188 4.485063 4.951448 4.288855 28 H 3.176540 5.621744 3.497594 4.285014 4.954285 29 H 4.357507 6.272693 2.387730 5.160792 5.717464 30 H 6.233024 7.380608 4.672080 7.101241 7.740000 31 H 6.917994 6.872169 5.832544 7.954266 9.183181 32 H 6.078511 4.982965 5.475866 7.220495 9.017439 33 H 4.131460 3.128003 3.704187 5.295464 7.327544 34 H 3.617555 4.751766 6.441157 8.047389 9.230462 35 H 4.294678 4.921367 6.592615 7.466290 8.772701 36 H 3.506677 5.360766 5.683026 6.894341 7.812631 37 H 2.963182 1.100874 4.613011 6.661251 8.587392 38 H 3.824886 1.098727 4.891662 6.033921 8.250375 39 H 4.335817 1.095038 6.166567 7.721822 9.834363 26 27 28 29 30 26 H 0.000000 27 H 2.475157 0.000000 28 H 4.294376 2.485293 0.000000 29 H 6.118471 6.039305 5.570300 0.000000 30 H 8.395649 8.489897 7.966396 2.469734 0.000000 31 H 10.192470 10.143899 9.094052 4.283584 2.476417 32 H 10.198582 9.895716 8.327819 4.945066 4.286987 33 H 8.399660 7.874887 6.059058 4.276090 4.949843 34 H 8.507888 6.261266 4.336006 7.923826 9.791262 35 H 8.247355 6.150408 4.055083 8.469288 10.477556 36 H 6.939223 4.666956 2.869718 7.442253 9.594834 37 H 9.045037 7.794535 5.630267 5.428865 6.400566 38 H 9.019520 7.944459 5.619002 6.218249 7.340000 39 H 10.361700 9.006816 6.650509 7.169142 8.044941 31 32 33 34 35 31 H 0.000000 32 H 2.477048 0.000000 33 H 4.297563 2.488534 0.000000 34 H 10.305480 9.131357 7.092448 0.000000 35 H 10.918627 9.512400 7.236361 1.762717 0.000000 36 H 10.404622 9.362569 7.133128 1.767247 1.761107 37 H 5.946158 4.271436 2.616816 5.023329 5.475647 38 H 6.756300 4.708196 2.645148 5.439444 5.311901 39 H 7.266015 5.248226 3.789116 5.239528 5.453915 36 37 38 39 36 H 0.000000 37 H 5.596212 0.000000 38 H 5.777382 1.772647 0.000000 39 H 6.100372 1.770753 1.776454 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2879909 0.2202232 0.1470140 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7834921804 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7523163902 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46457775 A.U. after 7 cycles Convg = 0.5124D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14333726D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090703 -0.000015946 -0.000128032 2 16 0.000012097 -0.000082809 -0.000218208 3 7 0.000033572 -0.000186953 -0.000077444 4 6 0.000074429 -0.000056158 -0.000004829 5 6 0.000070921 -0.000002045 0.000058145 6 13 -0.000223021 -0.000044227 0.000041816 7 8 -0.000110223 0.000000413 -0.000036474 8 6 -0.000136869 -0.000052173 0.000039123 9 6 -0.000166858 -0.000043975 0.000086355 10 6 0.000035354 0.000010657 -0.000044000 11 6 0.000293642 0.000046058 -0.000236073 12 6 0.000320607 0.000039532 -0.000285056 13 6 0.000062756 0.000125582 0.000175654 14 6 0.000054317 0.000154639 0.000174688 15 6 0.000079128 0.000073136 0.000063569 16 6 0.000098063 -0.000007934 -0.000007823 17 6 0.000104619 -0.000038228 -0.000003277 18 6 -0.000452381 -0.000222737 0.000730408 19 8 0.000063479 0.000111691 -0.000164495 20 6 -0.000024921 0.000033049 -0.000096468 21 7 -0.000299587 0.000189711 -0.000062786 22 6 0.000082639 0.000009706 -0.000202451 23 1 0.000007166 -0.000004118 0.000005726 24 1 -0.000025016 -0.000006503 0.000015245 25 1 -0.000029231 -0.000004255 0.000019786 26 1 -0.000000315 0.000000842 0.000000299 27 1 0.000037211 0.000006277 -0.000030454 28 1 0.000042901 0.000002217 -0.000039511 29 1 0.000004135 0.000015206 0.000021839 30 1 0.000001789 0.000019901 0.000019614 31 1 -0.000002885 0.000004607 0.000003204 32 1 0.000009183 -0.000004890 -0.000005668 33 1 0.000011005 -0.000009074 -0.000003794 34 1 -0.000078001 -0.000023959 0.000061128 35 1 0.000000205 -0.000011769 0.000106360 36 1 -0.000065697 -0.000023870 0.000080277 37 1 -0.000001417 0.000023932 -0.000010427 38 1 0.000011585 -0.000021389 -0.000000620 39 1 0.000014916 -0.000004142 -0.000045346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730408 RMS 0.000124420 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000842 Magnitude of corrector gradient = 0.0013537383 Magnitude of analytic gradient = 0.0013458048 Magnitude of difference = 0.0000479851 Angle between gradients (degrees)= 2.0090 Pt 26 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.904159 -1.382941 -0.644657 2 16 0 1.090960 0.001836 -1.499968 3 7 0 -0.454233 -0.154824 -1.178887 4 6 0 -0.887856 -0.568510 0.142620 5 6 0 -2.398860 -0.714455 0.212506 6 13 0 1.326072 2.556205 0.376158 7 8 0 1.801254 1.198138 -0.710325 8 6 0 1.691907 -2.646253 -1.186622 9 6 0 2.219470 -3.759107 -0.546160 10 6 0 2.937759 -3.606514 0.635246 11 6 0 3.139796 -2.340188 1.169991 12 6 0 2.629010 -1.218122 0.526575 13 6 0 -2.964235 -1.633712 1.089900 14 6 0 -4.344852 -1.767528 1.165409 15 6 0 -5.161987 -0.980303 0.363756 16 6 0 -4.595886 -0.064055 -0.515314 17 6 0 -3.215882 0.069677 -0.594983 18 6 0 2.876129 3.230617 1.321996 19 8 0 0.114775 3.601362 -0.228862 20 6 0 -0.412390 0.467545 1.091556 21 7 0 0.126676 1.345944 1.610938 22 6 0 -1.164461 3.398425 -0.747722 23 1 0 -0.422399 -1.509388 0.476207 24 1 0 1.117239 -2.757820 -2.100104 25 1 0 2.067856 -4.745353 -0.968917 26 1 0 3.346077 -4.477000 1.135503 27 1 0 3.702110 -2.220695 2.088775 28 1 0 2.800202 -0.223067 0.917162 29 1 0 -2.325526 -2.254696 1.710723 30 1 0 -4.780312 -2.489983 1.845980 31 1 0 -6.239370 -1.085579 0.420698 32 1 0 -5.231317 0.546588 -1.146353 33 1 0 -2.756177 0.760499 -1.290617 34 1 0 2.597401 3.942195 2.104386 35 1 0 3.546453 3.752152 0.631184 36 1 0 3.456660 2.430006 1.791042 37 1 0 -1.813606 2.858357 -0.041425 38 1 0 -1.143661 2.820864 -1.682161 39 1 0 -1.635655 4.365008 -0.954596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819466 0.000000 3 N 2.712137 1.585956 0.000000 4 C 3.013047 2.634218 1.451050 0.000000 5 C 4.438195 3.952782 2.455755 1.519644 0.000000 6 Al 4.110124 3.178038 3.596849 3.836647 4.959749 7 O 2.583964 1.599748 2.671569 3.328645 4.706441 8 C 1.390947 2.733440 3.288342 3.569184 4.735375 9 C 2.399018 4.040789 4.532095 4.506640 5.583409 10 C 2.766000 4.581484 5.168254 4.909937 6.084588 11 C 2.395009 4.100181 4.817685 4.518442 5.851196 12 C 1.387212 2.821484 3.680433 3.596910 5.062785 13 C 5.174247 5.082031 3.692507 2.518599 1.390863 14 C 6.517238 6.307372 4.820109 3.799284 2.409123 15 C 7.149086 6.598288 5.022361 4.299612 2.780004 16 C 6.633761 5.771837 4.195457 3.799584 2.404094 17 C 5.322348 4.401419 2.831616 2.524093 1.390837 18 C 5.108558 4.644926 5.367210 5.476484 6.679826 19 O 5.312067 3.940208 3.916025 4.304777 5.013925 20 C 3.435860 3.031987 2.354571 1.483225 2.473038 21 N 3.961561 3.523380 3.220696 2.617320 3.546715 22 C 5.682299 4.146037 3.649097 4.075021 4.400178 23 H 2.585576 2.911928 2.138970 1.101445 2.146591 24 H 2.151247 2.824279 3.177067 3.720658 4.678297 25 H 3.381975 4.875669 5.241944 5.236198 6.131513 26 H 3.849844 5.664912 6.203222 5.847076 6.929139 27 H 3.377293 4.963550 5.676321 5.252145 6.558275 28 H 2.141840 2.968941 3.871618 3.784313 5.269559 29 H 4.919147 5.203158 4.032498 2.714602 2.149971 30 H 7.218793 7.202525 5.772152 4.663122 3.389992 31 H 8.218302 7.655401 6.073943 5.383622 3.864013 32 H 7.408765 6.355547 4.828412 4.665891 3.385194 33 H 5.170139 3.926813 2.479768 2.703897 2.136012 34 H 6.032818 5.548618 6.072719 6.028433 7.087046 35 H 5.540223 4.963479 5.877611 6.210468 7.447994 36 H 4.783456 4.724753 5.549496 5.530209 6.831290 37 H 5.672238 4.327074 3.495851 3.554477 3.629324 38 H 5.295055 3.601895 3.095693 3.857865 4.202829 39 H 6.757608 5.173889 4.677066 5.109078 5.267405 6 7 8 9 10 6 Al 0.000000 7 O 1.802938 0.000000 8 C 5.444417 3.875327 0.000000 9 C 6.444532 4.977563 1.388150 0.000000 10 C 6.375246 5.117312 2.406959 1.391023 0.000000 11 C 5.281517 4.224575 2.782747 2.409463 1.389372 12 C 3.995725 2.837854 2.419248 2.788385 2.410716 13 C 6.039169 5.828385 5.280856 5.836505 6.239566 14 C 7.174744 7.077300 6.538093 7.070090 7.529898 15 C 7.389313 7.374685 7.221836 7.939496 8.519189 16 C 6.536824 6.523386 6.830428 7.752641 8.404083 17 C 5.268327 5.143771 5.640275 6.648686 7.272905 18 C 1.937039 3.068657 6.498703 7.264809 6.871810 19 O 1.710451 2.975148 6.514395 7.662045 7.789056 20 C 2.810078 2.946313 4.394758 5.241507 5.294306 21 N 2.104273 2.866063 5.119953 5.924053 5.777629 22 C 2.859230 3.692984 6.699970 7.919715 8.234682 23 H 4.426760 3.699080 2.920232 3.617450 3.964076 24 H 5.866374 4.248408 1.084961 2.152262 3.393629 25 H 7.461382 5.955085 2.143585 1.083693 2.151053 26 H 7.356833 6.164475 3.388241 2.147697 1.083848 27 H 5.603337 4.810055 3.866554 3.392318 2.148831 28 H 3.192193 2.380428 3.395004 3.870677 3.397957 29 H 6.185466 5.900326 4.968670 5.292802 5.539515 30 H 8.056817 7.965798 7.149175 7.505328 7.891840 31 H 8.396457 8.434822 8.241622 8.923819 9.519498 32 H 7.025378 7.076135 7.624098 8.626324 9.335746 33 H 4.761035 4.615024 5.603769 6.762997 7.429715 34 H 2.554216 4.010773 7.420128 8.153422 7.697871 35 H 2.534841 3.371698 6.905312 7.717904 7.383799 36 H 2.560709 3.242638 6.144041 6.730400 6.168038 37 H 3.181706 4.033729 6.625770 7.766035 8.051578 38 H 3.225880 3.500033 6.178622 7.476441 7.958615 39 H 3.716786 4.679859 7.764295 9.001669 9.326782 11 12 13 14 15 11 C 0.000000 12 C 1.390654 0.000000 13 C 6.145301 5.636881 0.000000 14 C 7.506525 7.024578 1.389141 0.000000 15 C 8.450971 7.796326 2.405066 1.389274 0.000000 16 C 8.237829 7.390299 2.775396 2.406174 1.390232 17 C 7.022622 6.089259 2.409085 2.783681 2.410179 18 C 5.579112 4.526040 7.604302 8.783424 9.124767 19 O 6.812456 5.488123 6.214936 7.117391 7.013349 20 C 4.528526 3.522895 3.305631 4.523855 5.018429 21 N 4.781307 3.743254 4.324761 5.466879 5.910739 22 C 7.425358 6.109563 5.651411 6.360977 6.032317 23 H 3.723010 3.065692 2.617824 3.990898 4.770353 24 H 3.867645 3.399347 5.300771 6.440396 6.975590 25 H 3.392463 3.872047 6.264421 7.385500 8.259676 26 H 2.147023 3.391941 6.921445 8.154294 9.230906 27 H 1.083808 2.144100 6.766273 8.112432 9.115178 28 H 2.159038 1.082589 5.937044 7.314286 8.017239 29 H 5.492672 5.198472 1.085814 2.147645 3.388792 30 H 7.950315 7.632595 2.145459 1.083855 2.149837 31 H 9.492326 8.870002 3.387446 2.146823 1.084011 32 H 9.152839 8.227856 3.859300 3.388982 2.148635 33 H 7.101504 6.018087 3.382661 3.866119 3.399303 34 H 6.374607 5.396236 7.940510 9.037560 9.352480 35 H 6.129623 5.055321 8.462092 9.644945 9.914866 36 H 4.820877 3.948762 7.631074 8.881120 9.378082 37 H 7.282074 6.056166 4.773104 5.409480 5.109906 38 H 7.288294 5.951888 5.553563 6.277709 5.897592 39 H 8.501673 7.180012 6.475316 7.031512 6.537998 16 17 18 19 20 16 C 0.000000 17 C 1.388756 0.000000 18 C 8.370280 7.125935 0.000000 19 O 5.975589 4.868277 3.188681 0.000000 20 C 4.512900 3.295797 4.301398 3.441252 0.000000 21 N 5.367647 4.203288 3.345889 2.910656 1.154094 22 C 4.880313 3.913083 4.542935 1.395294 3.540990 23 H 4.526599 3.382963 5.836376 5.187046 2.070511 24 H 6.512122 5.388513 7.117994 6.704154 4.788469 25 H 8.156333 7.158368 8.337727 8.604061 6.129558 26 H 9.234395 8.168608 7.724182 8.806971 6.211001 27 H 8.960419 7.765756 5.566596 7.220579 5.014997 28 H 7.535210 6.210117 3.478159 4.811564 3.290609 29 H 3.861177 3.392893 7.569477 6.634039 3.384384 30 H 3.390405 3.867505 9.571881 8.085254 5.328684 31 H 2.149574 3.392301 10.125918 7.922405 6.067614 32 H 1.083913 2.143229 8.889737 6.225282 5.313806 33 H 2.159980 1.082807 6.682073 4.176146 3.354684 34 H 8.640384 7.488474 1.093694 3.423981 4.707213 35 H 9.065075 7.797004 1.094785 3.541021 5.164593 36 H 8.739744 7.469075 1.094531 4.076798 4.394324 37 H 4.062775 3.170101 4.898072 2.075053 2.993833 38 H 4.647811 3.611798 5.035034 2.074829 3.710306 39 H 5.345328 4.590893 5.179374 2.043000 4.568733 21 22 23 24 25 21 N 0.000000 22 C 3.382749 0.000000 23 H 3.121220 5.112268 0.000000 24 H 5.620847 6.703317 3.250608 0.000000 25 H 6.894036 8.764584 4.331424 2.476599 0.000000 26 H 6.670626 9.268971 4.841777 4.288642 2.476781 27 H 5.072767 7.956365 4.485299 4.951442 4.288843 28 H 3.176612 5.621886 3.497745 4.285001 4.954261 29 H 4.357506 6.272942 2.387761 5.160249 5.717136 30 H 6.232825 7.380719 4.672178 7.101016 7.740009 31 H 6.917768 6.872132 5.832653 7.954278 9.183408 32 H 6.078627 4.983091 5.475895 7.220313 9.017430 33 H 4.131901 3.128410 3.704129 5.295016 7.327291 34 H 3.617802 4.752032 6.441266 8.047287 9.230336 35 H 4.294721 4.921302 6.592390 7.465973 8.772352 36 H 3.506626 5.360776 5.682844 6.894015 7.812294 37 H 2.963510 1.100872 4.613090 6.661041 8.587340 38 H 3.825395 1.098720 4.891815 6.033909 8.250467 39 H 4.336187 1.095035 6.166661 7.721741 9.834372 26 27 28 29 30 26 H 0.000000 27 H 2.475157 0.000000 28 H 4.294368 2.485283 0.000000 29 H 6.118544 6.039575 5.570488 0.000000 30 H 8.395904 8.490167 7.966543 2.469743 0.000000 31 H 10.192815 10.144160 9.094189 4.283594 2.476415 32 H 10.198773 9.895960 8.328010 4.945068 4.286983 33 H 8.399700 7.875105 6.059294 4.276085 4.949848 34 H 8.507767 6.261137 4.335901 7.924117 9.791339 35 H 8.247026 6.150097 4.054755 8.469224 10.477356 36 H 6.938926 4.666681 2.869390 7.442215 9.594634 37 H 9.045162 7.794719 5.630390 5.429125 6.400655 38 H 9.019745 7.944732 5.619258 6.218503 7.340171 39 H 10.361818 9.006959 6.650619 7.169402 8.045060 31 32 33 34 35 31 H 0.000000 32 H 2.477053 0.000000 33 H 4.297585 2.488551 0.000000 34 H 10.305427 9.131608 7.092957 0.000000 35 H 10.918346 9.512335 7.236467 1.762709 0.000000 36 H 10.404335 9.362504 7.133248 1.767265 1.761080 37 H 5.946056 4.271520 2.617237 5.023564 5.475537 38 H 6.756373 4.708328 2.645491 5.439749 5.311876 39 H 7.265984 5.248417 3.789586 5.239743 5.453855 36 37 38 39 36 H 0.000000 37 H 5.596171 0.000000 38 H 5.777444 1.772639 0.000000 39 H 6.100363 1.770747 1.776454 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2879973 0.2202195 0.1470136 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7823350416 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7511597275 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46457773 A.U. after 6 cycles Convg = 0.5725D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14340608D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093957 -0.000015197 -0.000129575 2 16 0.000017650 -0.000092071 -0.000224505 3 7 0.000033908 -0.000201081 -0.000084302 4 6 0.000075357 -0.000058773 -0.000008648 5 6 0.000071759 0.000003879 0.000065122 6 13 -0.000219474 -0.000045987 0.000039371 7 8 -0.000112336 -0.000004677 -0.000033920 8 6 -0.000134811 -0.000051382 0.000036817 9 6 -0.000168386 -0.000042860 0.000083665 10 6 0.000033577 0.000010037 -0.000045597 11 6 0.000291786 0.000047743 -0.000234992 12 6 0.000321091 0.000039660 -0.000282951 13 6 0.000059101 0.000132357 0.000184535 14 6 0.000053200 0.000154463 0.000172971 15 6 0.000078228 0.000063952 0.000054802 16 6 0.000098149 -0.000007277 -0.000005797 17 6 0.000101475 -0.000029986 0.000007300 18 6 -0.000444214 -0.000213258 0.000733027 19 8 0.000055736 0.000106356 -0.000151177 20 6 -0.000020558 0.000038191 -0.000103285 21 7 -0.000306322 0.000196144 -0.000077075 22 6 0.000082516 0.000010109 -0.000199492 23 1 0.000007156 -0.000003856 0.000006107 24 1 -0.000026174 -0.000007209 0.000014412 25 1 -0.000030816 -0.000005809 0.000019763 26 1 -0.000000643 0.000000839 0.000000297 27 1 0.000038890 0.000007005 -0.000030285 28 1 0.000042557 0.000005333 -0.000039129 29 1 0.000004043 0.000016480 0.000023315 30 1 0.000002365 0.000020334 0.000020431 31 1 0.000001919 0.000004080 0.000001760 32 1 0.000009825 -0.000004937 -0.000005933 33 1 0.000011109 -0.000008380 -0.000003304 34 1 -0.000078398 -0.000024965 0.000063968 35 1 -0.000002334 -0.000011921 0.000106262 36 1 -0.000065999 -0.000024956 0.000085098 37 1 -0.000001664 0.000022961 -0.000010080 38 1 0.000012213 -0.000022831 -0.000002710 39 1 0.000014561 -0.000002506 -0.000046268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000733027 RMS 0.000124629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000362 Magnitude of corrector gradient = 0.0013401676 Magnitude of analytic gradient = 0.0013480676 Magnitude of difference = 0.0000314274 Angle between gradients (degrees)= 1.2967 Pt 26 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.904211 -1.382945 -0.644679 2 16 0 1.090954 0.001760 -1.500022 3 7 0 -0.454245 -0.155071 -1.179002 4 6 0 -0.887833 -0.568506 0.142639 5 6 0 -2.398851 -0.714321 0.212701 6 13 0 1.326169 2.556216 0.376085 7 8 0 1.801226 1.198093 -0.710369 8 6 0 1.692016 -2.646238 -1.186689 9 6 0 2.219510 -3.759106 -0.546199 10 6 0 2.937657 -3.606539 0.635291 11 6 0 3.139644 -2.340226 1.170079 12 6 0 2.628943 -1.218142 0.526623 13 6 0 -2.964250 -1.633590 1.090069 14 6 0 -4.344872 -1.767580 1.165340 15 6 0 -5.161982 -0.980475 0.363531 16 6 0 -4.595847 -0.064028 -0.515316 17 6 0 -3.215843 0.069867 -0.594756 18 6 0 2.876154 3.230752 1.321975 19 8 0 0.114687 3.601340 -0.228624 20 6 0 -0.412318 0.467654 1.091368 21 7 0 0.126657 1.346084 1.610782 22 6 0 -1.164504 3.398389 -0.747580 23 1 0 -0.422419 -1.509366 0.476346 24 1 0 1.117416 -2.757778 -2.100213 25 1 0 2.067918 -4.745344 -0.968977 26 1 0 3.345901 -4.477039 1.135585 27 1 0 3.701878 -2.220758 2.088911 28 1 0 2.800151 -0.223091 0.917205 29 1 0 -2.325567 -2.254508 1.710989 30 1 0 -4.780361 -2.490107 1.845815 31 1 0 -6.239371 -1.085988 0.420187 32 1 0 -5.231245 0.546588 -1.146414 33 1 0 -2.756102 0.760770 -1.290286 34 1 0 2.597144 3.942265 2.104356 35 1 0 3.546560 3.752399 0.631340 36 1 0 3.456667 2.430210 1.791162 37 1 0 -1.813709 2.858351 -0.041319 38 1 0 -1.143633 2.820804 -1.682005 39 1 0 -1.635679 4.364962 -0.954533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819452 0.000000 3 N 2.712101 1.585967 0.000000 4 C 3.013087 2.634225 1.451090 0.000000 5 C 4.438299 3.952839 2.455828 1.519653 0.000000 6 Al 4.110119 3.178105 3.597116 3.836689 4.959725 7 O 2.583927 1.599766 2.671670 3.328593 4.706382 8 C 1.390939 2.733376 3.288223 3.569273 4.735587 9 C 2.399011 4.040734 4.531940 4.506663 5.583538 10 C 2.765990 4.581451 5.168103 4.909860 6.084556 11 C 2.395001 4.100179 4.817585 4.518318 5.851074 12 C 1.387207 2.821500 3.680398 3.596830 5.062716 13 C 5.174368 5.082088 3.692536 2.518637 1.390865 14 C 6.517296 6.307371 4.820073 3.799318 2.409123 15 C 7.149094 6.598244 5.022299 4.299635 2.780015 16 C 6.633780 5.771801 4.195430 3.799575 2.404097 17 C 5.322415 4.401437 2.831671 2.524064 1.390832 18 C 5.108679 4.645105 5.367518 5.476568 6.679803 19 O 5.312118 3.940372 3.916315 4.304706 5.013738 20 C 3.435823 3.031862 2.354597 1.483182 2.472941 21 N 3.961616 3.523376 3.220840 2.617305 3.546560 22 C 5.682319 4.146125 3.649338 4.074959 4.400015 23 H 2.585708 2.912015 2.138997 1.101448 2.146599 24 H 2.151230 2.824177 3.176922 3.720796 4.678613 25 H 3.381966 4.875599 5.241758 5.236233 6.131683 26 H 3.849835 5.664879 6.203051 5.846972 6.929065 27 H 3.377285 4.963563 5.676239 5.251987 6.558080 28 H 2.141834 2.968990 3.871667 3.784243 5.269465 29 H 4.919330 5.203264 4.032559 2.714665 2.149980 30 H 7.218855 7.202525 5.772104 4.663167 3.389995 31 H 8.218275 7.655329 6.073853 5.383659 3.864037 32 H 7.408749 6.355476 4.828365 4.665867 3.385194 33 H 5.170187 3.926821 2.479857 2.703826 2.135999 34 H 6.032844 5.548670 6.072856 6.028304 7.086756 35 H 5.540513 4.963869 5.878104 6.210707 7.448138 36 H 4.783680 4.725025 5.549846 5.530335 6.831304 37 H 5.672350 4.327239 3.496166 3.554495 3.629174 38 H 5.294989 3.601876 3.095819 3.857743 4.202688 39 H 6.757608 5.173937 4.677271 5.109027 5.267255 6 7 8 9 10 6 Al 0.000000 7 O 1.802931 0.000000 8 C 5.444413 3.875266 0.000000 9 C 6.444529 4.977523 1.388147 0.000000 10 C 6.375235 5.117300 2.406950 1.391019 0.000000 11 C 5.281502 4.224589 2.782737 2.409456 1.389368 12 C 3.995705 2.837861 2.419241 2.788383 2.410716 13 C 6.039200 5.828359 5.281088 5.836656 6.239539 14 C 7.174876 7.077290 6.538203 7.070124 7.529804 15 C 7.389482 7.374665 7.221858 7.939447 8.519050 16 C 6.536860 6.523308 6.830503 7.752654 8.403985 17 C 5.268238 5.143661 5.640451 6.648793 7.272863 18 C 1.937050 3.068810 6.498814 7.264942 6.871962 19 O 1.710452 2.975246 6.514452 7.662069 7.789032 20 C 2.809992 2.946112 4.394780 5.241531 5.294278 21 N 2.104216 2.865977 5.120041 5.924151 5.777696 22 C 2.859253 3.692999 6.700003 7.919712 8.234626 23 H 4.426801 3.699085 2.920445 3.617557 3.964027 24 H 5.866358 4.248315 1.084957 2.152261 3.393620 25 H 7.461378 5.955035 2.143583 1.083691 2.151046 26 H 7.356823 6.164470 3.388233 2.147693 1.083849 27 H 5.603325 4.810092 3.866541 3.392306 2.148822 28 H 3.192175 2.380464 3.394993 3.870672 3.397956 29 H 6.185484 5.900326 4.969000 5.293055 5.539552 30 H 8.056995 7.965813 7.149274 7.505350 7.891741 31 H 8.396725 8.434832 8.241561 8.923683 9.519311 32 H 7.025402 7.076033 7.624126 8.626297 9.335625 33 H 4.760814 4.614845 5.603944 6.763109 7.429678 34 H 2.554101 4.010816 7.420149 8.153476 7.697957 35 H 2.534985 3.372069 6.905585 7.718184 7.384087 36 H 2.560732 3.242878 6.144259 6.730635 6.168285 37 H 3.181877 4.033837 6.625894 7.766112 8.051588 38 H 3.225781 3.499924 6.178575 7.476363 7.958487 39 H 3.716806 4.679850 7.764301 9.001650 9.326723 11 12 13 14 15 11 C 0.000000 12 C 1.390656 0.000000 13 C 6.145181 5.636832 0.000000 14 C 7.506393 7.024524 1.389150 0.000000 15 C 8.450825 7.796255 2.405087 1.389281 0.000000 16 C 8.237685 7.390210 2.775409 2.406176 1.390236 17 C 7.022493 6.089169 2.409087 2.783677 2.410185 18 C 5.579274 4.526186 7.604335 8.783569 9.124949 19 O 6.812411 5.488104 6.214764 7.117310 7.013338 20 C 4.528446 3.522799 3.305690 4.524017 5.018579 21 N 4.781337 3.743272 4.324731 5.466983 5.910856 22 C 7.425282 6.109517 5.651269 6.360915 6.032317 23 H 3.722887 3.065640 2.617821 3.990868 4.770315 24 H 3.867630 3.399332 5.301103 6.440568 6.975649 25 H 3.392455 3.872043 6.264615 7.385545 8.259617 26 H 2.147022 3.391943 6.921364 8.154143 9.230715 27 H 1.083805 2.144102 6.766071 8.112247 9.115002 28 H 2.159042 1.082587 5.936978 7.314259 8.017216 29 H 5.492583 5.198456 1.085816 2.147656 3.388813 30 H 7.950192 7.632558 2.145468 1.083855 2.149835 31 H 9.492175 8.869937 3.387482 2.146846 1.084025 32 H 9.152683 8.227750 3.859313 3.388987 2.148640 33 H 7.101365 6.017969 3.382657 3.866114 3.399309 34 H 6.374706 5.396300 7.940279 9.037459 9.352426 35 H 6.129918 5.055617 8.462266 9.645208 9.915166 36 H 4.821131 3.949008 7.631132 8.881279 9.378274 37 H 7.282059 6.056196 4.772977 5.409441 5.109934 38 H 7.288146 5.951761 5.553437 6.277625 5.897547 39 H 8.501602 7.179963 6.475192 7.031476 6.538027 16 17 18 19 20 16 C 0.000000 17 C 1.388758 0.000000 18 C 8.370306 7.125832 0.000000 19 O 5.975470 4.868037 3.188636 0.000000 20 C 4.512875 3.295604 4.301388 3.440944 0.000000 21 N 5.367565 4.203027 3.345910 2.910282 1.154090 22 C 4.880204 3.912851 4.542915 1.395290 3.540723 23 H 4.526577 3.382965 5.836471 5.186982 2.070499 24 H 6.512263 5.388794 7.118077 6.704229 4.788495 25 H 8.156366 7.158521 8.337854 8.604090 6.129596 26 H 9.234257 8.168532 7.724342 8.806930 6.210971 27 H 8.960231 7.765558 5.566774 7.220508 5.014904 28 H 7.535132 6.209995 3.478310 4.811539 3.290504 29 H 3.861193 3.392900 7.569499 6.633845 3.384468 30 H 3.390405 3.867502 9.572087 8.085203 5.328915 31 H 2.149590 3.392320 10.126217 7.922503 6.067853 32 H 1.083912 2.143230 8.889747 6.225177 5.313752 33 H 2.159984 1.082806 6.681843 4.175810 3.354328 34 H 8.640149 7.488090 1.093717 3.423685 4.707008 35 H 9.065248 7.797080 1.094777 3.541202 5.164677 36 H 8.739797 7.469017 1.094532 4.076753 4.394358 37 H 4.062667 3.169845 4.898170 2.075048 2.993711 38 H 4.647709 3.611623 5.034942 2.074830 3.709950 39 H 5.345227 4.590664 5.179340 2.042998 4.568515 21 22 23 24 25 21 N 0.000000 22 C 3.382444 0.000000 23 H 3.121222 5.112215 0.000000 24 H 5.620922 6.703370 3.250889 0.000000 25 H 6.894138 8.764585 4.331546 2.476604 0.000000 26 H 6.670690 9.268896 4.841685 4.288635 2.476774 27 H 5.072787 7.956266 4.485117 4.951424 4.288828 28 H 3.176622 5.621842 3.497688 4.284979 4.954253 29 H 4.357489 6.272788 2.387792 5.160685 5.717446 30 H 6.233011 7.380684 4.672146 7.101166 7.740031 31 H 6.918006 6.872233 5.832609 7.954220 9.183231 32 H 6.078523 4.982992 5.475865 7.220392 9.017417 33 H 4.131475 3.128058 3.704130 5.295309 7.327462 34 H 3.617606 4.751772 6.441154 8.047271 9.230385 35 H 4.294810 4.921470 6.592647 7.466225 8.772629 36 H 3.506684 5.360766 5.682985 6.894209 7.812526 37 H 2.963344 1.100869 4.613092 6.661189 8.587418 38 H 3.825034 1.098722 4.891728 6.033889 8.250398 39 H 4.335931 1.095034 6.166615 7.721757 9.834354 26 27 28 29 30 26 H 0.000000 27 H 2.475148 0.000000 28 H 4.294370 2.485293 0.000000 29 H 6.118519 6.039376 5.570434 0.000000 30 H 8.395740 8.489995 7.966545 2.469756 0.000000 31 H 10.192569 10.144002 9.094206 4.283629 2.476425 32 H 10.198616 9.895768 8.327920 4.945084 4.286986 33 H 8.399638 7.874896 6.059120 4.276086 4.949843 34 H 8.507870 6.261272 4.335981 7.923877 9.791314 35 H 8.247313 6.150385 4.055041 8.469383 10.477664 36 H 6.939175 4.666935 2.869637 7.442261 9.594849 37 H 9.045143 7.794672 5.630431 5.428988 6.400648 38 H 9.019603 7.944566 5.619130 6.218373 7.340100 39 H 10.361743 9.006874 6.650580 7.169263 8.045056 31 32 33 34 35 31 H 0.000000 32 H 2.477067 0.000000 33 H 4.297603 2.488555 0.000000 34 H 10.305520 9.131363 7.092443 0.000000 35 H 10.918746 9.512491 7.236438 1.762730 0.000000 36 H 10.404633 9.362542 7.133082 1.767253 1.761094 37 H 5.946199 4.271421 2.616844 5.023386 5.475790 38 H 6.756388 4.708235 2.645230 5.439450 5.312000 39 H 7.266133 5.248322 3.789232 5.239491 5.453974 36 37 38 39 36 H 0.000000 37 H 5.596262 0.000000 38 H 5.777389 1.772643 0.000000 39 H 6.100336 1.770743 1.776442 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2879946 0.2202213 0.1470134 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7837170364 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7525414873 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46457750 A.U. after 5 cycles Convg = 0.9678D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14337691D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091260 -0.000015476 -0.000131097 2 16 0.000016524 -0.000092791 -0.000223908 3 7 0.000034008 -0.000189182 -0.000067037 4 6 0.000076477 -0.000057450 -0.000008777 5 6 0.000075235 0.000000556 0.000055459 6 13 -0.000226892 -0.000042317 0.000041359 7 8 -0.000117230 -0.000000430 -0.000040249 8 6 -0.000136240 -0.000057265 0.000038142 9 6 -0.000171290 -0.000044182 0.000083142 10 6 0.000034693 0.000007038 -0.000043159 11 6 0.000294576 0.000051313 -0.000236387 12 6 0.000325675 0.000038587 -0.000283194 13 6 0.000054127 0.000127523 0.000178213 14 6 0.000055224 0.000157927 0.000171219 15 6 0.000078227 0.000067260 0.000059582 16 6 0.000098777 -0.000009458 -0.000006020 17 6 0.000095925 -0.000036184 -0.000000477 18 6 -0.000454143 -0.000211661 0.000749284 19 8 0.000061356 0.000112208 -0.000162844 20 6 -0.000019982 0.000036584 -0.000087605 21 7 -0.000300530 0.000190481 -0.000071011 22 6 0.000085460 0.000010183 -0.000202464 23 1 0.000006397 -0.000001344 0.000004961 24 1 -0.000026696 -0.000008506 0.000011907 25 1 -0.000030134 -0.000007235 0.000018232 26 1 -0.000000362 0.000001668 -0.000000062 27 1 0.000039019 0.000007887 -0.000028029 28 1 0.000040464 0.000006160 -0.000035858 29 1 0.000002908 0.000015296 0.000019510 30 1 0.000003275 0.000019872 0.000020932 31 1 0.000011329 0.000007516 0.000004329 32 1 0.000009510 -0.000004497 -0.000005315 33 1 0.000009081 -0.000009451 -0.000005568 34 1 -0.000072341 -0.000030318 0.000053980 35 1 -0.000003261 -0.000011657 0.000102648 36 1 -0.000064614 -0.000025441 0.000082358 37 1 -0.000001276 0.000021906 -0.000007992 38 1 0.000011471 -0.000023698 -0.000002742 39 1 0.000013991 -0.000001422 -0.000045458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749284 RMS 0.000125552 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000186 Magnitude of corrector gradient = 0.0013596730 Magnitude of analytic gradient = 0.0013580573 Magnitude of difference = 0.0000278919 Angle between gradients (degrees)= 1.1741 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000478701 Current lowest Hessian eigenvalue = 0.0000128721 Pt 26 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17115 NET REACTION COORDINATE UP TO THIS POINT = 4.43746 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.905829 -1.383241 -0.646982 2 16 0 1.091064 0.001150 -1.501495 3 7 0 -0.453718 -0.157926 -1.180064 4 6 0 -0.886492 -0.569516 0.142504 5 6 0 -2.397552 -0.714309 0.213672 6 13 0 1.324382 2.555883 0.376462 7 8 0 1.799668 1.198097 -0.710898 8 6 0 1.689618 -2.647228 -1.186009 9 6 0 2.216508 -3.759893 -0.544698 10 6 0 2.938288 -3.606384 0.634515 11 6 0 3.144844 -2.339350 1.165897 12 6 0 2.634641 -1.217472 0.521612 13 6 0 -2.963238 -1.631337 1.093168 14 6 0 -4.343892 -1.764802 1.168382 15 6 0 -5.160591 -0.979245 0.364633 16 6 0 -4.594129 -0.064180 -0.515423 17 6 0 -3.214123 0.069227 -0.594802 18 6 0 2.868171 3.226948 1.335085 19 8 0 0.115501 3.602834 -0.230782 20 6 0 -0.412674 0.468286 1.089797 21 7 0 0.122104 1.348958 1.609698 22 6 0 -1.162998 3.398539 -0.751146 23 1 0 -0.421036 -1.509880 0.477468 24 1 0 1.111876 -2.759451 -2.097485 25 1 0 2.061566 -4.746710 -0.964965 26 1 0 3.345847 -4.476743 1.135615 27 1 0 3.710066 -2.219190 2.082824 28 1 0 2.808815 -0.221811 0.909434 29 1 0 -2.324795 -2.251266 1.715318 30 1 0 -4.779734 -2.485883 1.850168 31 1 0 -6.237982 -1.084642 0.421011 32 1 0 -5.229276 0.545614 -1.147567 33 1 0 -2.754042 0.758851 -1.291359 34 1 0 2.581481 3.936510 2.116584 35 1 0 3.546097 3.749996 0.652821 36 1 0 3.443067 2.424796 1.808600 37 1 0 -1.814032 2.862978 -0.043117 38 1 0 -1.141152 2.815934 -1.682515 39 1 0 -1.632752 4.364532 -0.964121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819498 0.000000 3 N 2.711648 1.585868 0.000000 4 C 3.013718 2.634221 1.451166 0.000000 5 C 4.439289 3.952736 2.455718 1.519648 0.000000 6 Al 4.111232 3.179281 3.598496 3.835469 4.957161 7 O 2.584311 1.599952 2.671453 3.326891 4.704124 8 C 1.391028 2.733442 3.284897 3.566256 4.732890 9 C 2.399054 4.040734 4.528572 4.503261 5.580345 10 C 2.765966 4.581383 5.166261 4.908521 6.083781 11 C 2.394960 4.100114 4.817862 4.520102 5.853686 12 C 1.387177 2.821459 3.681888 3.600270 5.066652 13 C 5.176629 5.082780 3.692723 2.518749 1.390846 14 C 6.519214 6.307581 4.819824 3.799309 2.408993 15 C 7.149886 6.597484 5.021484 4.299434 2.779814 16 C 6.633754 5.770444 4.194465 3.799316 2.403996 17 C 5.322246 4.400155 2.830895 2.523782 1.390808 18 C 5.109652 4.648663 5.368267 5.471096 6.672249 19 O 5.314080 3.941898 3.920263 4.307184 5.015047 20 C 3.438025 3.032201 2.355015 1.482869 2.471005 21 N 3.967265 3.526328 3.222583 2.617340 3.543250 22 C 5.682779 4.145609 3.651780 4.076828 4.401195 23 H 2.587418 2.913066 2.139219 1.101424 2.146889 24 H 2.151342 2.824280 3.171857 3.715756 4.673343 25 H 3.382054 4.875645 5.237352 5.231299 6.126432 26 H 3.849812 5.664796 6.200906 5.845116 6.927663 27 H 3.377266 4.963509 5.677353 5.254961 6.562118 28 H 2.141666 2.968663 3.874816 3.790036 5.275689 29 H 4.922613 5.204744 4.033142 2.714912 2.149993 30 H 7.221380 7.203142 5.772010 4.663251 3.389894 31 H 8.218968 7.654404 6.072887 5.383434 3.863812 32 H 7.408158 6.353614 4.827212 4.665573 3.385120 33 H 5.168963 3.924679 2.478781 2.703380 2.135978 34 H 6.032708 5.549676 6.069986 6.018979 7.074035 35 H 5.543473 4.972133 5.884713 6.210190 7.446465 36 H 4.784781 4.728922 5.548648 5.521491 6.819868 37 H 5.677359 4.330879 3.502708 3.560449 3.633651 38 H 5.290510 3.597022 3.093359 3.854454 4.199605 39 H 6.757147 5.171755 4.678608 5.111394 5.269415 6 7 8 9 10 6 Al 0.000000 7 O 1.803284 0.000000 8 C 5.444914 3.876128 0.000000 9 C 6.444646 4.978258 1.388134 0.000000 10 C 6.375329 5.117580 2.406961 1.391069 0.000000 11 C 5.282102 4.224381 2.782792 2.409540 1.389390 12 C 3.997006 2.837470 2.419347 2.788505 2.410777 13 C 6.035740 5.826287 5.279749 5.834648 6.240126 14 C 7.171108 7.074870 6.536443 7.067806 7.530377 15 C 7.385942 7.371756 7.218866 7.936024 8.518599 16 C 6.533679 6.520137 6.826954 7.748802 8.402789 17 C 5.265438 5.140615 5.636961 6.645030 7.271416 18 C 1.937155 3.073107 6.500066 7.264586 6.869508 19 O 1.710626 2.974842 6.515641 7.663062 7.790358 20 C 2.807895 2.944416 4.393786 5.240388 5.295201 21 N 2.103095 2.867428 5.122751 5.926914 5.782497 22 C 2.858081 3.690657 6.699092 7.918765 8.234655 23 H 4.425733 3.698227 2.918147 3.614419 3.962960 24 H 5.866716 4.249455 1.084974 2.152265 3.393656 25 H 7.461283 5.955995 2.143602 1.083716 2.151121 26 H 7.356661 6.164746 3.388237 2.147726 1.083850 27 H 5.603971 4.809611 3.866613 3.392396 2.148848 28 H 3.194243 2.379074 3.395016 3.870834 3.398187 29 H 6.182048 5.898799 4.968904 5.292170 5.541166 30 H 8.053039 7.963623 7.148211 7.503724 7.893110 31 H 8.393137 8.431840 8.238388 8.920088 9.518860 32 H 7.022412 7.072656 7.620159 8.622097 9.334024 33 H 4.758622 4.611522 5.599874 6.758914 7.427441 34 H 2.552343 4.013078 7.419444 8.151702 7.695394 35 H 2.537380 3.379635 6.910303 7.720123 7.381469 36 H 2.560670 3.248603 6.145543 6.729995 6.165096 37 H 3.181194 4.034425 6.629038 7.769122 8.055828 38 H 3.222711 3.494260 6.173000 7.470610 7.953403 39 H 3.716586 4.676744 7.762226 8.999944 9.326603 11 12 13 14 15 11 C 0.000000 12 C 1.390691 0.000000 13 C 6.149409 5.642180 0.000000 14 C 7.510744 7.029779 1.389128 0.000000 15 C 8.454121 7.800450 2.405067 1.389284 0.000000 16 C 8.239839 7.393283 2.775491 2.406228 1.390224 17 C 7.024085 6.091799 2.409170 2.783677 2.410092 18 C 5.575738 4.524284 7.593865 8.772640 9.115638 19 O 6.814483 5.490675 6.215144 7.117258 7.013352 20 C 4.532609 3.528560 3.303604 4.521873 5.016365 21 N 4.789314 3.752776 4.320682 5.462177 5.905724 22 C 7.426704 6.111426 5.651726 6.361035 6.032471 23 H 3.725246 3.069953 2.618516 3.991383 4.770501 24 H 3.867700 3.399438 5.297118 6.435885 6.969577 25 H 3.392558 3.872189 6.260201 7.380571 8.253555 26 H 2.147036 3.391999 6.921177 8.154004 9.229647 27 H 1.083822 2.144146 6.771851 8.118430 9.120208 28 H 2.159320 1.082628 5.944502 7.321823 8.023835 29 H 5.497871 5.204774 1.085814 2.147682 3.388823 30 H 7.955415 7.638512 2.145450 1.083858 2.149843 31 H 9.495608 8.874187 3.387421 2.146802 1.084002 32 H 9.154290 8.230177 3.859396 3.389033 2.148642 33 H 7.101677 6.019187 3.382710 3.866106 3.399230 34 H 6.372410 5.395396 7.924153 9.020246 9.336684 35 H 6.124082 5.052099 8.457191 9.640058 9.912375 36 H 4.816544 3.946645 7.616088 8.865627 9.364585 37 H 7.288099 6.062976 4.776053 5.411494 5.111594 38 H 7.284241 5.948374 5.550011 6.274417 5.894921 39 H 8.503202 7.181700 6.477119 7.033248 6.539662 16 17 18 19 20 16 C 0.000000 17 C 1.388710 0.000000 18 C 8.363123 7.119689 0.000000 19 O 5.975669 4.868807 3.189109 0.000000 20 C 4.510523 3.293211 4.293521 3.442134 0.000000 21 N 5.362457 4.198564 3.338135 2.909874 1.154065 22 C 4.880436 3.913551 4.542259 1.395376 3.540966 23 H 4.526652 3.382998 5.830260 5.189348 2.070786 24 H 6.505836 5.382726 7.120680 6.704925 4.785531 25 H 8.150242 7.152843 8.337870 8.604713 6.126997 26 H 9.232543 8.166602 7.721064 8.808049 6.211432 27 H 8.964073 7.768586 5.561324 7.222855 5.020519 28 H 7.540467 6.214757 3.475434 4.814762 3.299508 29 H 3.861272 3.392970 7.557930 6.634217 3.382817 30 H 3.390445 3.867506 9.559926 8.084933 5.326959 31 H 2.149536 3.392199 10.116687 7.922374 6.065730 32 H 1.083913 2.143207 8.883792 6.225249 5.311444 33 H 2.159949 1.082796 6.678247 4.177001 3.352064 34 H 8.626840 7.476398 1.093805 3.420896 4.695512 35 H 9.065099 7.797769 1.094827 3.545617 5.160662 36 H 8.728837 7.459439 1.094610 4.076708 4.383075 37 H 4.064513 3.173272 4.894378 2.075018 2.996973 38 H 4.645451 3.608979 5.034829 2.075070 3.705111 39 H 5.346454 4.592034 5.180613 2.043125 4.570329 21 22 23 24 25 21 N 0.000000 22 C 3.380215 0.000000 23 H 3.122482 5.113959 0.000000 24 H 5.621554 6.701383 3.246788 0.000000 25 H 6.895474 8.762912 4.326777 2.476633 0.000000 26 H 6.675033 9.268744 4.839922 4.288665 2.476832 27 H 5.082223 7.958456 4.488462 4.951511 4.288931 28 H 3.189999 5.624923 3.503948 4.284948 4.954439 29 H 4.354318 6.273238 2.388770 5.158142 5.714134 30 H 6.228310 7.380653 4.672807 7.097174 7.735612 31 H 6.912748 6.872287 5.832741 7.947844 9.176828 32 H 6.073314 4.983066 5.475853 7.213599 9.011017 33 H 4.127538 3.129090 3.703890 5.289009 7.321736 34 H 3.605676 4.747042 6.431561 8.046988 9.228466 35 H 4.290026 4.926482 6.590538 7.474123 8.775824 36 H 3.496539 5.358760 5.673172 6.896983 7.812280 37 H 2.961871 1.100898 4.618802 6.662813 8.589378 38 H 3.819227 1.098797 4.888431 6.027708 8.244142 39 H 4.335637 1.095066 6.168885 7.718071 9.831720 26 27 28 29 30 26 H 0.000000 27 H 2.475158 0.000000 28 H 4.294649 2.485683 0.000000 29 H 6.119231 6.046126 5.578718 0.000000 30 H 8.396379 8.497173 7.974777 2.469808 0.000000 31 H 10.191506 10.149506 9.100965 4.283605 2.476380 32 H 10.196555 9.899061 8.332532 4.945165 4.287013 33 H 8.397040 7.876454 6.062224 4.276115 4.949840 34 H 8.504668 6.258393 4.335957 7.907031 9.772696 35 H 8.243325 6.140275 4.047800 8.462353 10.470878 36 H 6.934955 4.659731 2.866235 7.425799 9.577627 37 H 9.049048 7.801520 5.638616 5.432170 6.402361 38 H 9.014330 7.941320 5.616790 6.214725 7.336784 39 H 10.361635 9.009715 6.653740 7.171269 8.046856 31 32 33 34 35 31 H 0.000000 32 H 2.477026 0.000000 33 H 4.297501 2.488560 0.000000 34 H 10.289309 9.119254 7.083742 0.000000 35 H 10.915845 9.514023 7.240064 1.762916 0.000000 36 H 10.390586 9.353063 7.126659 1.767049 1.761418 37 H 5.947306 4.272455 2.620892 5.013713 5.477419 38 H 6.754035 4.706728 2.643106 5.435701 5.319452 39 H 7.267752 5.249073 3.790159 5.237720 5.460095 36 37 38 39 36 H 0.000000 37 H 5.590881 0.000000 38 H 5.775460 1.772739 0.000000 39 H 6.100369 1.770812 1.776489 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2879297 0.2202611 0.1470759 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.8176464663 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7864719828 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46464714 A.U. after 9 cycles Convg = 0.5241D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14403944D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070475 -0.000020199 -0.000100811 2 16 0.000022612 -0.000013540 -0.000148487 3 7 0.000031582 -0.000118982 -0.000059629 4 6 0.000058178 -0.000053787 -0.000018665 5 6 0.000054033 -0.000033991 0.000020694 6 13 -0.000196665 -0.000035537 0.000082476 7 8 -0.000068670 0.000001091 0.000006706 8 6 -0.000149358 -0.000025209 0.000056764 9 6 -0.000151896 -0.000031903 0.000090509 10 6 0.000054982 0.000031735 -0.000055892 11 6 0.000293024 0.000033670 -0.000235550 12 6 0.000300806 0.000035923 -0.000269412 13 6 0.000058113 0.000089521 0.000126379 14 6 0.000041811 0.000146142 0.000167335 15 6 0.000065232 0.000090983 0.000100642 16 6 0.000072110 -0.000014253 -0.000003396 17 6 0.000085758 -0.000071319 -0.000039634 18 6 -0.000361107 -0.000202382 0.000622595 19 8 0.000071679 0.000082617 -0.000197941 20 6 -0.000010653 0.000036634 -0.000051173 21 7 -0.000299397 0.000091169 -0.000045130 22 6 0.000070794 0.000020371 -0.000224767 23 1 0.000005911 -0.000002317 0.000002249 24 1 -0.000022815 -0.000001326 0.000025465 25 1 -0.000025873 0.000008315 0.000025793 26 1 0.000003349 0.000003076 -0.000001379 27 1 0.000035633 0.000003025 -0.000038330 28 1 0.000022585 0.000005419 -0.000036506 29 1 0.000003716 0.000013253 0.000016575 30 1 0.000001997 0.000022069 0.000018644 31 1 -0.000005994 0.000008081 0.000009382 32 1 0.000007901 -0.000005902 -0.000003463 33 1 0.000008508 -0.000013615 -0.000006435 34 1 -0.000056322 -0.000036399 0.000024603 35 1 -0.000050478 -0.000046300 0.000140278 36 1 -0.000079317 -0.000007384 0.000049431 37 1 0.000004002 0.000037339 -0.000027832 38 1 0.000007460 0.000000266 0.000016634 39 1 0.000026294 -0.000026353 -0.000038724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622595 RMS 0.000110770 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.905725 -1.383190 -0.646894 2 16 0 1.091092 0.001314 -1.501372 3 7 0 -0.453717 -0.157613 -1.180009 4 6 0 -0.886553 -0.569543 0.142415 5 6 0 -2.397598 -0.714520 0.213443 6 13 0 1.324334 2.555867 0.376552 7 8 0 1.799837 1.198100 -0.710684 8 6 0 1.689433 -2.647158 -1.185869 9 6 0 2.216459 -3.759811 -0.544649 10 6 0 2.938470 -3.606304 0.634406 11 6 0 3.145059 -2.339293 1.165763 12 6 0 2.634690 -1.217431 0.521588 13 6 0 -2.963251 -1.631514 1.092986 14 6 0 -4.343916 -1.764760 1.168476 15 6 0 -5.160655 -0.979062 0.364912 16 6 0 -4.594213 -0.064235 -0.515406 17 6 0 -3.214196 0.068960 -0.595053 18 6 0 2.868197 3.226776 1.334945 19 8 0 0.115592 3.602735 -0.231045 20 6 0 -0.412780 0.468111 1.089924 21 7 0 0.122070 1.348678 1.609901 22 6 0 -1.162944 3.398679 -0.751403 23 1 0 -0.421023 -1.509927 0.477211 24 1 0 1.111526 -2.759373 -2.097227 25 1 0 2.061443 -4.746616 -0.964868 26 1 0 3.346159 -4.476651 1.135417 27 1 0 3.710443 -2.219140 2.082577 28 1 0 2.808706 -0.221756 0.909424 29 1 0 -2.324784 -2.251460 1.715095 30 1 0 -4.779742 -2.485730 1.850383 31 1 0 -6.238063 -1.084235 0.421567 32 1 0 -5.229381 0.545582 -1.147502 33 1 0 -2.754126 0.758494 -1.291704 34 1 0 2.581871 3.936407 2.116433 35 1 0 3.545935 3.749637 0.652548 36 1 0 3.442998 2.424488 1.808223 37 1 0 -1.814093 2.863235 -0.043436 38 1 0 -1.141195 2.816168 -1.682776 39 1 0 -1.632513 4.364729 -0.964328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819508 0.000000 3 N 2.711682 1.585865 0.000000 4 C 3.013611 2.634197 1.451151 0.000000 5 C 4.439131 3.952717 2.455713 1.519644 0.000000 6 Al 4.111160 3.179111 3.598239 3.835496 4.957299 7 O 2.584249 1.599938 2.671466 3.327015 4.704315 8 C 1.391003 2.733487 3.284959 3.566024 4.732545 9 C 2.399028 4.040770 4.528725 4.503172 5.580145 10 C 2.765959 4.581403 5.166479 4.908644 6.083851 11 C 2.394954 4.100100 4.818045 4.520304 5.853874 12 C 1.387161 2.821417 3.681970 3.600373 5.066734 13 C 5.176463 5.082767 3.692783 2.518738 1.390840 14 C 6.519139 6.307647 4.819953 3.799303 2.408992 15 C 7.149881 6.597613 5.021636 4.299437 2.779822 16 C 6.633711 5.770539 4.194535 3.799316 2.403999 17 C 5.322126 4.400171 2.830858 2.523780 1.390806 18 C 5.109387 4.648269 5.367886 5.471043 6.672344 19 O 5.313846 3.941519 3.919804 4.307165 5.015215 20 C 3.437924 3.032218 2.354953 1.482889 2.471100 21 N 3.967071 3.526246 3.222428 2.617328 3.543389 22 C 5.682774 4.145506 3.651564 4.077019 4.401557 23 H 2.587167 2.912925 2.139206 1.101421 2.146880 24 H 2.151301 2.824332 3.171818 3.715329 4.672747 25 H 3.382010 4.875680 5.237487 5.231128 6.126113 26 H 3.849803 5.664817 6.201157 5.845289 6.927800 27 H 3.377252 4.963476 5.677551 5.255262 6.562446 28 H 2.141595 2.968483 3.874694 3.790013 5.275681 29 H 4.922407 5.204696 4.033201 2.714899 2.149987 30 H 7.221319 7.203218 5.772166 4.663244 3.389892 31 H 8.219018 7.654582 6.073082 5.383446 3.863829 32 H 7.408138 6.353726 4.827267 4.665570 3.385119 33 H 5.168830 3.924664 2.478631 2.703370 2.135966 34 H 6.032517 5.549405 6.069788 6.019161 7.074433 35 H 5.542992 4.971474 5.884054 6.209872 7.446281 36 H 4.784268 4.728282 5.548078 5.521245 6.819770 37 H 5.677441 4.330851 3.502562 3.560735 3.634115 38 H 5.290688 3.597140 3.093344 3.854764 4.199995 39 H 6.757105 5.171637 4.678425 5.111592 5.269845 6 7 8 9 10 6 Al 0.000000 7 O 1.803252 0.000000 8 C 5.444807 3.876080 0.000000 9 C 6.444555 4.978154 1.388134 0.000000 10 C 6.375287 5.117426 2.406960 1.391055 0.000000 11 C 5.282091 4.224195 2.782769 2.409497 1.389366 12 C 3.996980 2.837298 2.419306 2.788454 2.410752 13 C 6.035795 5.826400 5.279410 5.834457 6.240224 14 C 7.171054 7.074989 6.536272 7.067782 7.530582 15 C 7.385861 7.371932 7.218806 7.936100 8.518853 16 C 6.533737 6.520390 6.826800 7.748767 8.402954 17 C 5.265641 5.140900 5.636660 6.644851 7.271482 18 C 1.937047 3.072705 6.499776 7.264298 6.869256 19 O 1.710603 2.974728 6.515353 7.662837 7.790244 20 C 2.808058 2.944613 4.393567 5.240234 5.295208 21 N 2.103305 2.867523 5.122466 5.926652 5.782348 22 C 2.858175 3.690836 6.699026 7.918780 8.234795 23 H 4.425730 3.698205 2.917731 3.614207 3.963042 24 H 5.866570 4.249455 1.084961 2.152266 3.393646 25 H 7.461167 5.955896 2.143586 1.083697 2.151085 26 H 7.356628 6.164576 3.388239 2.147721 1.083848 27 H 5.603992 4.809391 3.866578 3.392340 2.148806 28 H 3.194136 2.378772 3.394937 3.870777 3.398182 29 H 6.182083 5.898844 4.968511 5.291924 5.541240 30 H 8.052926 7.963700 7.148084 7.503752 7.893357 31 H 8.392986 8.432015 8.238432 8.920270 9.519185 32 H 7.022476 7.072941 7.620042 8.622087 9.334193 33 H 4.758935 4.611878 5.599543 6.758690 7.427451 34 H 2.552347 4.012791 7.419230 8.151481 7.695197 35 H 2.537080 3.378995 6.909802 7.719624 7.381004 36 H 2.560406 3.247907 6.145012 6.729484 6.164645 37 H 3.181287 4.034647 6.629047 7.769253 8.056132 38 H 3.222952 3.494678 6.173111 7.470788 7.953688 39 H 3.716569 4.676847 7.762149 8.999937 9.326693 11 12 13 14 15 11 C 0.000000 12 C 1.390688 0.000000 13 C 6.149609 5.642242 0.000000 14 C 7.510981 7.029863 1.389133 0.000000 15 C 8.454376 7.800562 2.405072 1.389280 0.000000 16 C 8.240057 7.393392 2.775487 2.406219 1.390225 17 C 7.024264 6.091893 2.409162 2.783672 2.410101 18 C 5.575518 4.524053 7.593900 8.772555 9.115510 19 O 6.814429 5.490565 6.215279 7.117293 7.013331 20 C 4.532712 3.528616 3.303534 4.521693 5.016201 21 N 4.789243 3.752678 4.320642 5.461994 5.905554 22 C 7.426892 6.111546 5.652054 6.361259 6.032617 23 H 3.725438 3.070001 2.618565 3.991475 4.770591 24 H 3.867664 3.399383 5.296539 6.435520 6.969354 25 H 3.392494 3.872120 6.259886 7.380464 8.253574 26 H 2.147013 3.391975 6.921362 8.154305 9.229989 27 H 1.083810 2.144144 6.772206 8.118789 9.120557 28 H 2.159353 1.082620 5.944459 7.321746 8.023760 29 H 5.498060 5.204811 1.085814 2.147687 3.388828 30 H 7.955666 7.638591 2.145455 1.083854 2.149830 31 H 9.495892 8.874316 3.387434 2.146807 1.084010 32 H 9.154504 8.230291 3.859389 3.389024 2.148642 33 H 7.101818 6.019273 3.382694 3.866100 3.399244 34 H 6.372234 5.395217 7.924491 9.020446 9.336829 35 H 6.123656 5.051661 8.456966 9.639736 9.912016 36 H 4.816132 3.946183 7.615953 8.865388 9.364302 37 H 7.288460 6.063229 4.776483 5.411753 5.111700 38 H 7.284567 5.948651 5.550371 6.274708 5.895156 39 H 8.503316 7.181746 6.477525 7.033576 6.539936 16 17 18 19 20 16 C 0.000000 17 C 1.388715 0.000000 18 C 8.363141 7.119846 0.000000 19 O 5.975767 4.869040 3.189123 0.000000 20 C 4.510528 3.293388 4.293609 3.442383 0.000000 21 N 5.362516 4.198830 3.338273 2.910308 1.154053 22 C 4.880684 3.913963 4.542301 1.395373 3.541393 23 H 4.526679 3.382965 5.830183 5.189306 2.070777 24 H 6.505488 5.382181 7.120371 6.704546 4.785195 25 H 8.150121 7.152546 8.337565 8.604447 6.126772 26 H 9.232775 8.166724 7.720820 8.807966 6.211470 27 H 8.964398 7.768895 5.561145 7.222882 5.020721 28 H 7.540435 6.214766 3.475196 4.814589 3.299465 29 H 3.861268 3.392961 7.557952 6.634341 3.382700 30 H 3.390430 3.867497 9.559779 8.084927 5.326709 31 H 2.149549 3.392218 10.116474 7.922280 6.065509 32 H 1.083910 2.143208 8.883812 6.225336 5.311472 33 H 2.159963 1.082795 6.678490 4.177318 3.352369 34 H 8.627160 7.476877 1.093747 3.421187 4.695821 35 H 9.064864 7.797645 1.094704 3.545360 5.160537 36 H 8.728674 7.459389 1.094557 4.076581 4.382966 37 H 4.064714 3.173727 4.894480 2.075028 2.997466 38 H 4.645731 3.609381 5.034924 2.075024 3.705649 39 H 5.346860 4.592571 5.180539 2.043088 4.570704 21 22 23 24 25 21 N 0.000000 22 C 3.380758 0.000000 23 H 3.122428 5.114132 0.000000 24 H 5.621201 6.701198 3.246160 0.000000 25 H 6.895159 8.762880 4.326476 2.476634 0.000000 26 H 6.674904 9.268922 4.840078 4.288661 2.476807 27 H 5.082240 7.958720 4.488785 4.951462 4.288853 28 H 3.189819 5.624936 3.503904 4.284842 4.954365 29 H 4.354211 6.273560 2.388835 5.157519 5.713755 30 H 6.228024 7.380839 4.672924 7.096868 7.735571 31 H 6.912489 6.872351 5.832860 7.947758 9.176984 32 H 6.073407 4.983269 5.475867 7.213308 9.010929 33 H 4.127970 3.129595 3.703804 5.288433 7.321392 34 H 3.606041 4.747344 6.431716 8.046758 9.228226 35 H 4.289986 4.926235 6.590183 7.473609 8.775311 36 H 3.496464 5.358678 5.672907 6.896428 7.811752 37 H 2.962454 1.100869 4.619119 6.662659 8.589450 38 H 3.819829 1.098748 4.888690 6.027701 8.244270 39 H 4.336102 1.095027 6.169062 7.717904 9.831680 26 27 28 29 30 26 H 0.000000 27 H 2.475111 0.000000 28 H 4.294655 2.485751 0.000000 29 H 6.119404 6.046491 5.578667 0.000000 30 H 8.396738 8.497542 7.974680 2.469818 0.000000 31 H 10.191927 10.149863 9.100874 4.283617 2.476369 32 H 10.196786 9.899372 8.332503 4.945158 4.286998 33 H 8.397092 7.876721 6.062257 4.276096 4.949830 34 H 8.504474 6.258241 4.335741 7.907340 9.772818 35 H 8.242870 6.139898 4.047401 8.462122 10.470507 36 H 6.934535 4.659407 2.865794 7.425663 9.577342 37 H 9.049410 7.801984 5.638740 5.432618 6.402582 38 H 9.014642 7.941700 5.616957 6.215084 7.337055 39 H 10.361762 9.009891 6.653662 7.171645 8.047138 31 32 33 34 35 31 H 0.000000 32 H 2.477039 0.000000 33 H 4.297529 2.488576 0.000000 34 H 10.289346 9.119574 7.084306 0.000000 35 H 10.915415 9.513797 7.240016 1.762743 0.000000 36 H 10.390231 9.352901 7.126671 1.767041 1.761306 37 H 5.947290 4.272548 2.621406 5.014103 5.477226 38 H 6.754219 4.706947 2.643579 5.436004 5.319238 39 H 7.267943 5.249466 3.790794 5.237899 5.459758 36 37 38 39 36 H 0.000000 37 H 5.590899 0.000000 38 H 5.775406 1.772694 0.000000 39 H 6.100196 1.770733 1.776401 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2879408 0.2202564 0.1470755 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.8243021155 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7931284421 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46464744 A.U. after 6 cycles Convg = 0.6932D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14407716D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070578 -0.000008090 -0.000104472 2 16 0.000028217 -0.000027230 -0.000158332 3 7 0.000032447 -0.000129371 -0.000065631 4 6 0.000059036 -0.000057472 -0.000020306 5 6 0.000057817 -0.000024841 0.000024329 6 13 -0.000218870 -0.000047695 0.000071424 7 8 -0.000075939 -0.000002272 0.000007080 8 6 -0.000148017 -0.000038543 0.000051596 9 6 -0.000158317 -0.000030319 0.000083737 10 6 0.000055621 0.000019646 -0.000056263 11 6 0.000294619 0.000050963 -0.000229992 12 6 0.000296587 0.000039911 -0.000259836 13 6 0.000052727 0.000096335 0.000139415 14 6 0.000045844 0.000145706 0.000169540 15 6 0.000061983 0.000083157 0.000087735 16 6 0.000075355 -0.000013978 -0.000003339 17 6 0.000080496 -0.000062743 -0.000030412 18 6 -0.000400116 -0.000219799 0.000643356 19 8 0.000065775 0.000081535 -0.000182480 20 6 -0.000030851 0.000011295 -0.000070612 21 7 -0.000281287 0.000133738 -0.000041870 22 6 0.000080616 0.000026010 -0.000214743 23 1 0.000006237 -0.000004310 0.000002307 24 1 -0.000026043 -0.000005294 0.000016824 25 1 -0.000027825 -0.000003016 0.000019216 26 1 0.000003459 0.000001400 -0.000001958 27 1 0.000037819 0.000006631 -0.000030314 28 1 0.000036284 0.000008368 -0.000034347 29 1 0.000003569 0.000012230 0.000016695 30 1 0.000002166 0.000019654 0.000020167 31 1 0.000000043 0.000008612 0.000008695 32 1 0.000006821 -0.000004638 -0.000004163 33 1 0.000008070 -0.000011633 -0.000007323 34 1 -0.000066291 -0.000020986 0.000056097 35 1 0.000003371 -0.000012231 0.000089935 36 1 -0.000058521 -0.000024881 0.000070538 37 1 -0.000000172 0.000024724 -0.000014619 38 1 0.000009948 -0.000018254 -0.000004700 39 1 0.000016743 -0.000002318 -0.000042974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000643356 RMS 0.000112626 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000302 Magnitude of corrector gradient = 0.0012222704 Magnitude of analytic gradient = 0.0012182402 Magnitude of difference = 0.0000271384 Angle between gradients (degrees)= 1.2602 Pt 27 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.905651 -1.383147 -0.646823 2 16 0 1.091122 0.001422 -1.501285 3 7 0 -0.453715 -0.157412 -1.179993 4 6 0 -0.886603 -0.569571 0.142337 5 6 0 -2.397640 -0.714650 0.213290 6 13 0 1.324297 2.555846 0.376620 7 8 0 1.799951 1.198089 -0.710514 8 6 0 1.689303 -2.647109 -1.185775 9 6 0 2.216431 -3.759756 -0.544627 10 6 0 2.938602 -3.606249 0.634327 11 6 0 3.145203 -2.339244 1.165687 12 6 0 2.634719 -1.217390 0.521592 13 6 0 -2.963268 -1.631622 1.092873 14 6 0 -4.343938 -1.764740 1.168537 15 6 0 -5.160709 -0.978962 0.365079 16 6 0 -4.594285 -0.064273 -0.515394 17 6 0 -3.214264 0.068800 -0.595209 18 6 0 2.868273 3.226689 1.334828 19 8 0 0.115632 3.602657 -0.231184 20 6 0 -0.412857 0.467986 1.089992 21 7 0 0.122046 1.348505 1.610005 22 6 0 -1.162912 3.398773 -0.751584 23 1 0 -0.421033 -1.509977 0.477016 24 1 0 1.111306 -2.759322 -2.097073 25 1 0 2.061392 -4.746559 -0.964839 26 1 0 3.346391 -4.476592 1.135265 27 1 0 3.710676 -2.219092 2.082445 28 1 0 2.808716 -0.221708 0.909423 29 1 0 -2.324783 -2.251596 1.714933 30 1 0 -4.779747 -2.485659 1.850509 31 1 0 -6.238123 -1.083997 0.421912 32 1 0 -5.229476 0.545563 -1.147451 33 1 0 -2.754212 0.758286 -1.291921 34 1 0 2.582169 3.936389 2.116335 35 1 0 3.546000 3.749430 0.652316 36 1 0 3.443049 2.424337 1.808030 37 1 0 -1.814139 2.863372 -0.043663 38 1 0 -1.141198 2.816301 -1.682979 39 1 0 -1.632362 4.364886 -0.964476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819504 0.000000 3 N 2.711698 1.585868 0.000000 4 C 3.013530 2.634183 1.451146 0.000000 5 C 4.439031 3.952719 2.455727 1.519643 0.000000 6 Al 4.111092 3.178991 3.598075 3.835517 4.957381 7 O 2.584185 1.599928 2.671480 3.327092 4.704440 8 C 1.390998 2.733511 3.284989 3.565857 4.732323 9 C 2.399020 4.040789 4.528824 4.503112 5.580032 10 C 2.765957 4.581410 5.166629 4.908733 6.083921 11 C 2.394954 4.100086 4.818176 4.520448 5.854014 12 C 1.387159 2.821388 3.682034 3.600446 5.066798 13 C 5.176356 5.082772 3.692841 2.518732 1.390842 14 C 6.519088 6.307706 4.820055 3.799300 2.408996 15 C 7.149878 6.597717 5.021751 4.299442 2.779830 16 C 6.633693 5.770629 4.194602 3.799322 2.404001 17 C 5.322062 4.400211 2.830861 2.523786 1.390805 18 C 5.109224 4.648026 5.367687 5.471079 6.672468 19 O 5.313678 3.941273 3.919505 4.307143 5.015300 20 C 3.437834 3.032220 2.354916 1.482906 2.471153 21 N 3.966918 3.526169 3.222324 2.617333 3.543477 22 C 5.682765 4.145445 3.651431 4.077155 4.401793 23 H 2.586999 2.912837 2.139201 1.101422 2.146875 24 H 2.151294 2.824372 3.171792 3.715052 4.672383 25 H 3.382000 4.875707 5.237587 5.231036 6.125948 26 H 3.849801 5.664825 6.201334 5.845422 6.927924 27 H 3.377251 4.963453 5.677691 5.255464 6.562667 28 H 2.141581 2.968405 3.874694 3.790094 5.275769 29 H 4.922262 5.204667 4.033250 2.714891 2.149987 30 H 7.221271 7.203277 5.772281 4.663242 3.389896 31 H 8.219048 7.654715 6.073223 5.383454 3.863839 32 H 7.408143 6.353837 4.827331 4.665579 3.385121 33 H 5.168773 3.924700 2.478572 2.703380 2.135964 34 H 6.032428 5.549267 6.069727 6.019362 7.074761 35 H 5.542730 4.971115 5.883748 6.209815 7.446315 36 H 4.784019 4.727964 5.547836 5.521223 6.819830 37 H 5.677462 4.330816 3.502448 3.560901 3.634383 38 H 5.290772 3.597195 3.093315 3.854960 4.200249 39 H 6.757095 5.171591 4.678337 5.111756 5.270149 6 7 8 9 10 6 Al 0.000000 7 O 1.803223 0.000000 8 C 5.444727 3.876038 0.000000 9 C 6.444488 4.978072 1.388135 0.000000 10 C 6.375250 5.117303 2.406963 1.391053 0.000000 11 C 5.282067 4.224045 2.782769 2.409491 1.389363 12 C 3.996940 2.837158 2.419300 2.788443 2.410747 13 C 6.035820 5.826468 5.279192 5.834350 6.240312 14 C 7.171016 7.075066 6.536157 7.067776 7.530732 15 C 7.385818 7.372058 7.218762 7.936156 8.519036 16 C 6.533784 6.520574 6.826708 7.748761 8.403086 17 C 5.265774 5.141103 5.636479 6.644760 7.271554 18 C 1.937022 3.072451 6.499609 7.264135 6.869111 19 O 1.710587 2.974666 6.515157 7.662684 7.790161 20 C 2.808160 2.944723 4.393406 5.240128 5.295215 21 N 2.103406 2.867542 5.122266 5.926484 5.782259 22 C 2.858247 3.690969 6.698981 7.918796 8.234895 23 H 4.425740 3.698192 2.917441 3.614066 3.963112 24 H 5.866476 4.249457 1.084959 2.152268 3.393648 25 H 7.461095 5.955827 2.143584 1.083695 2.151078 26 H 7.356602 6.164445 3.388241 2.147720 1.083848 27 H 5.603987 4.809222 3.866576 3.392333 2.148802 28 H 3.194086 2.378577 3.394925 3.870768 3.398186 29 H 6.182100 5.898860 4.968241 5.291765 5.541301 30 H 8.052855 7.963747 7.147986 7.503766 7.893525 31 H 8.392896 8.432138 8.238450 8.920390 9.519410 32 H 7.022532 7.073156 7.619982 8.622105 9.334333 33 H 4.759148 4.612143 5.599358 6.758582 7.427498 34 H 2.552401 4.012634 7.419137 8.151388 7.695114 35 H 2.537049 3.378658 6.909531 7.719346 7.380736 36 H 2.560340 3.247541 6.144759 6.729234 6.164415 37 H 3.181350 4.034787 6.629022 7.769317 8.056316 38 H 3.223112 3.494947 6.173151 7.470879 7.953856 39 H 3.716584 4.676951 7.762120 8.999961 9.326783 11 12 13 14 15 11 C 0.000000 12 C 1.390686 0.000000 13 C 6.149753 5.642288 0.000000 14 C 7.511145 7.029921 1.389134 0.000000 15 C 8.454556 7.800644 2.405077 1.389282 0.000000 16 C 8.240219 7.393479 2.775486 2.406218 1.390225 17 C 7.024404 6.091973 2.409161 2.783672 2.410106 18 C 5.575384 4.523907 7.593984 8.772570 9.115507 19 O 6.814377 5.490476 6.215339 7.117298 7.013312 20 C 4.532777 3.528639 3.303477 4.521574 5.016100 21 N 4.789195 3.752597 4.320618 5.461885 5.905458 22 C 7.427020 6.111623 5.652272 6.361420 6.032735 23 H 3.725587 3.070052 2.618594 3.991526 4.770643 24 H 3.867662 3.399376 5.296189 6.435300 6.969222 25 H 3.392485 3.872108 6.259730 7.380433 8.253618 26 H 2.147012 3.391972 6.921521 8.154533 9.230241 27 H 1.083809 2.144143 6.772437 8.119018 9.120786 28 H 2.159364 1.082622 5.944520 7.321786 8.023807 29 H 5.498191 5.204835 1.085813 2.147688 3.388832 30 H 7.955832 7.638641 2.145457 1.083854 2.149829 31 H 9.496087 8.874405 3.387441 2.146811 1.084013 32 H 9.154669 8.230387 3.859389 3.389023 2.148640 33 H 7.101945 6.019361 3.382692 3.866101 3.399251 34 H 6.372151 5.395128 7.924778 9.020652 9.337009 35 H 6.123409 5.051417 8.456972 9.639692 9.911961 36 H 4.815913 3.945947 7.615981 8.865353 9.364252 37 H 7.288677 6.063372 4.776734 5.411907 5.111765 38 H 7.284763 5.948811 5.550613 6.274919 5.895340 39 H 8.503416 7.181796 6.477816 7.033825 6.540158 16 17 18 19 20 16 C 0.000000 17 C 1.388718 0.000000 18 C 8.363225 7.120011 0.000000 19 O 5.975824 4.869176 3.189165 0.000000 20 C 4.510533 3.293499 4.293739 3.442524 0.000000 21 N 5.362559 4.198997 3.338422 2.910536 1.154056 22 C 4.880861 3.914233 4.542376 1.395371 3.541680 23 H 4.526696 3.382948 5.830212 5.189276 2.070784 24 H 6.505288 5.381861 7.120197 6.704304 4.784975 25 H 8.150082 7.152401 8.337398 8.604280 6.126640 26 H 9.232961 8.166842 7.720684 8.807909 6.211509 27 H 8.964619 7.769110 5.561034 7.222879 5.020844 28 H 7.540512 6.214869 3.475047 4.814504 3.299517 29 H 3.861268 3.392959 7.558036 6.634402 3.382624 30 H 3.390428 3.867497 9.559762 8.084910 5.326550 31 H 2.149555 3.392227 10.116417 7.922214 6.065370 32 H 1.083911 2.143211 8.883900 6.225396 5.311496 33 H 2.159969 1.082795 6.678709 4.177514 3.352570 34 H 8.627445 7.477256 1.093747 3.421407 4.696103 35 H 9.064884 7.797725 1.094712 3.545354 5.160618 36 H 8.728702 7.459486 1.094557 4.076584 4.383024 37 H 4.064831 3.173986 4.894611 2.075024 2.997773 38 H 4.645941 3.609654 5.035021 2.075016 3.705999 39 H 5.347159 4.592943 5.180541 2.043085 4.570980 21 22 23 24 25 21 N 0.000000 22 C 3.381097 0.000000 23 H 3.122421 5.114262 0.000000 24 H 5.620970 6.701085 3.245746 0.000000 25 H 6.894975 8.762879 4.326297 2.476636 0.000000 26 H 6.674843 9.269055 4.840205 4.288663 2.476801 27 H 5.082244 7.958893 4.489016 4.951459 4.288843 28 H 3.189762 5.625003 3.503983 4.284823 4.954354 29 H 4.354160 6.273781 2.388870 5.157120 5.713540 30 H 6.227859 7.380984 4.672989 7.096676 7.735570 31 H 6.912335 6.872416 5.832927 7.947711 9.177112 32 H 6.073472 4.983419 5.475880 7.213152 9.010919 33 H 4.128243 3.129916 3.703765 5.288106 7.321225 34 H 3.606345 4.747591 6.431912 8.046664 9.228132 35 H 4.290113 4.926230 6.590102 7.473334 8.775025 36 H 3.496526 5.358734 5.672879 6.896172 7.811500 37 H 2.962811 1.100865 4.619311 6.662539 8.589491 38 H 3.820203 1.098746 4.888854 6.027671 8.244340 39 H 4.336410 1.095026 6.169217 7.717826 9.831696 26 27 28 29 30 26 H 0.000000 27 H 2.475109 0.000000 28 H 4.294664 2.485770 0.000000 29 H 6.119545 6.046725 5.578719 0.000000 30 H 8.396994 8.497772 7.974703 2.469821 0.000000 31 H 10.192227 10.150094 9.100908 4.283623 2.476369 32 H 10.196976 9.899588 8.332584 4.945158 4.286995 33 H 8.397174 7.876922 6.062382 4.276093 4.949831 34 H 8.504398 6.258164 4.335635 7.907621 9.772982 35 H 8.242604 6.139677 4.047175 8.462125 10.470438 36 H 6.934319 4.659223 2.865559 7.425693 9.577278 37 H 9.049642 7.802266 5.638872 5.432893 6.402722 38 H 9.014834 7.941931 5.617105 6.215325 7.337257 39 H 10.361884 9.010025 6.653684 7.171926 8.047368 31 32 33 34 35 31 H 0.000000 32 H 2.477042 0.000000 33 H 4.297542 2.488584 0.000000 34 H 10.289457 9.119857 7.084738 0.000000 35 H 10.915318 9.513826 7.240143 1.762746 0.000000 36 H 10.390132 9.352933 7.126813 1.767051 1.761290 37 H 5.947279 4.272600 2.621693 5.014427 5.477278 38 H 6.754372 4.707128 2.643892 5.436253 5.319226 39 H 7.268111 5.249755 3.791218 5.238061 5.459692 36 37 38 39 36 H 0.000000 37 H 5.591024 0.000000 38 H 5.775474 1.772688 0.000000 39 H 6.100190 1.770729 1.776403 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2879487 0.2202521 0.1470747 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.8251320908 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7939589615 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46464745 A.U. after 6 cycles Convg = 0.4185D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14409931D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072198 -0.000008026 -0.000106270 2 16 0.000029202 -0.000035739 -0.000164424 3 7 0.000032602 -0.000136358 -0.000066801 4 6 0.000059858 -0.000057779 -0.000020872 5 6 0.000058842 -0.000020453 0.000027554 6 13 -0.000219979 -0.000048845 0.000069686 7 8 -0.000080177 -0.000003249 0.000004475 8 6 -0.000145619 -0.000040558 0.000049774 9 6 -0.000158301 -0.000031101 0.000081618 10 6 0.000054181 0.000018282 -0.000055463 11 6 0.000292499 0.000052119 -0.000228167 12 6 0.000298075 0.000041786 -0.000258441 13 6 0.000051042 0.000100362 0.000143231 14 6 0.000046129 0.000145587 0.000168167 15 6 0.000062908 0.000078386 0.000083332 16 6 0.000075843 -0.000013732 -0.000002845 17 6 0.000079051 -0.000057340 -0.000025636 18 6 -0.000394027 -0.000212653 0.000649689 19 8 0.000062315 0.000083116 -0.000175620 20 6 -0.000031258 0.000013603 -0.000073462 21 7 -0.000281666 0.000140449 -0.000048882 22 6 0.000081554 0.000023848 -0.000213373 23 1 0.000006289 -0.000004119 0.000002608 24 1 -0.000026844 -0.000005983 0.000015686 25 1 -0.000028566 -0.000004406 0.000018732 26 1 0.000003213 0.000001521 -0.000001938 27 1 0.000038929 0.000007167 -0.000029842 28 1 0.000038512 0.000006801 -0.000035363 29 1 0.000003744 0.000012686 0.000017664 30 1 0.000002477 0.000019806 0.000020750 31 1 0.000002243 0.000008327 0.000008016 32 1 0.000007164 -0.000004635 -0.000004389 33 1 0.000008225 -0.000011141 -0.000007178 34 1 -0.000065420 -0.000022350 0.000056161 35 1 -0.000001659 -0.000014056 0.000090828 36 1 -0.000059077 -0.000024636 0.000073063 37 1 -0.000000954 0.000023244 -0.000013456 38 1 0.000010440 -0.000018641 -0.000005080 39 1 0.000016012 -0.000001290 -0.000043531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649689 RMS 0.000112753 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000154 Magnitude of corrector gradient = 0.0012160315 Magnitude of analytic gradient = 0.0012196090 Magnitude of difference = 0.0000187497 Angle between gradients (degrees)= 0.8659 Pt 27 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.905697 -1.383167 -0.646860 2 16 0 1.091106 0.001355 -1.501338 3 7 0 -0.453720 -0.157563 -1.180032 4 6 0 -0.886573 -0.569554 0.142383 5 6 0 -2.397618 -0.714557 0.213417 6 13 0 1.324345 2.555859 0.376556 7 8 0 1.799901 1.198080 -0.710603 8 6 0 1.689394 -2.647124 -1.185834 9 6 0 2.216458 -3.759778 -0.544645 10 6 0 2.938507 -3.606282 0.634380 11 6 0 3.145086 -2.339279 1.165748 12 6 0 2.634684 -1.217414 0.521601 13 6 0 -2.963264 -1.631546 1.092968 14 6 0 -4.343937 -1.764768 1.168483 15 6 0 -5.160689 -0.979055 0.364937 16 6 0 -4.594240 -0.064247 -0.515402 17 6 0 -3.214218 0.068923 -0.595074 18 6 0 2.868240 3.226761 1.334873 19 8 0 0.115587 3.602684 -0.231057 20 6 0 -0.412797 0.468080 1.089914 21 7 0 0.122061 1.348629 1.609912 22 6 0 -1.162942 3.398717 -0.751456 23 1 0 -0.421030 -1.509946 0.477147 24 1 0 1.111458 -2.759327 -2.097167 25 1 0 2.061441 -4.746578 -0.964865 26 1 0 3.346225 -4.476633 1.135364 27 1 0 3.710491 -2.219136 2.082545 28 1 0 2.808690 -0.221728 0.909418 29 1 0 -2.324796 -2.251489 1.715079 30 1 0 -4.779766 -2.485734 1.850392 31 1 0 -6.238107 -1.084221 0.421606 32 1 0 -5.229410 0.545574 -1.147493 33 1 0 -2.754143 0.758453 -1.291725 34 1 0 2.581913 3.936420 2.116364 35 1 0 3.546066 3.749575 0.652515 36 1 0 3.442978 2.424451 1.808194 37 1 0 -1.814162 2.863361 -0.043499 38 1 0 -1.141212 2.816170 -1.682807 39 1 0 -1.632416 4.364796 -0.964435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819503 0.000000 3 N 2.711683 1.585869 0.000000 4 C 3.013577 2.634193 1.451165 0.000000 5 C 4.439103 3.952735 2.455744 1.519647 0.000000 6 Al 4.111117 3.179053 3.598214 3.835518 4.957342 7 O 2.584201 1.599938 2.671505 3.327049 4.704376 8 C 1.390994 2.733483 3.284948 3.565959 4.732482 9 C 2.399020 4.040767 4.528744 4.503148 5.580119 10 C 2.765956 4.581400 5.166523 4.908668 6.083873 11 C 2.394949 4.100091 4.818088 4.520341 5.853906 12 C 1.387155 2.821403 3.681994 3.600386 5.066745 13 C 5.176435 5.082786 3.692826 2.518747 1.390840 14 C 6.519127 6.307680 4.820002 3.799313 2.408994 15 C 7.149884 6.597661 5.021686 4.299452 2.779834 16 C 6.633703 5.770576 4.194562 3.799317 2.404003 17 C 5.322103 4.400193 2.830869 2.523772 1.390804 18 C 5.109325 4.648177 5.367851 5.471075 6.672399 19 O 5.313765 3.941425 3.919710 4.307128 5.015210 20 C 3.437865 3.032185 2.354943 1.482889 2.471111 21 N 3.967000 3.526198 3.222410 2.617328 3.543404 22 C 5.682772 4.145495 3.651547 4.077069 4.401639 23 H 2.587107 2.912901 2.139217 1.101424 2.146881 24 H 2.151283 2.824321 3.171765 3.715215 4.672633 25 H 3.381998 4.875676 5.237498 5.231092 6.126071 26 H 3.849802 5.664816 6.201211 5.845329 6.927838 27 H 3.377244 4.963464 5.677600 5.255316 6.562498 28 H 2.141574 2.968435 3.874692 3.790026 5.275693 29 H 4.922378 5.204713 4.033251 2.714915 2.149989 30 H 7.221312 7.203253 5.772220 4.663260 3.389895 31 H 8.219035 7.654643 6.073143 5.383471 3.863852 32 H 7.408133 6.353764 4.827285 4.665568 3.385123 33 H 5.168800 3.924676 2.478610 2.703347 2.135959 34 H 6.032469 5.549325 6.069761 6.019202 7.074498 35 H 5.542944 4.971425 5.884067 6.209943 7.446385 36 H 4.784191 4.728181 5.548022 5.521232 6.819768 37 H 5.677534 4.330930 3.502641 3.560881 3.634271 38 H 5.290678 3.597132 3.093302 3.854774 4.200030 39 H 6.757084 5.171601 4.678412 5.111666 5.269980 6 7 8 9 10 6 Al 0.000000 7 O 1.803228 0.000000 8 C 5.444755 3.876035 0.000000 9 C 6.444513 4.978093 1.388135 0.000000 10 C 6.375263 5.117353 2.406958 1.391048 0.000000 11 C 5.282073 4.224112 2.782758 2.409483 1.389361 12 C 3.996951 2.837217 2.419293 2.788442 2.410751 13 C 6.035826 5.826439 5.279353 5.834438 6.240256 14 C 7.171080 7.075039 6.536241 7.067790 7.530633 15 C 7.385893 7.372008 7.218793 7.936124 8.518914 16 C 6.533774 6.520477 6.826770 7.748769 8.402993 17 C 5.265688 5.140985 5.636605 6.644828 7.271500 18 C 1.937033 3.072600 6.499705 7.264237 6.869215 19 O 1.710594 2.974727 6.515257 7.662757 7.790190 20 C 2.808089 2.944621 4.393487 5.240186 5.295203 21 N 2.103344 2.867507 5.122379 5.926587 5.782316 22 C 2.858219 3.690922 6.699007 7.918785 8.234831 23 H 4.425745 3.698200 2.917630 3.614159 3.963059 24 H 5.866501 4.249421 1.084955 2.152266 3.393639 25 H 7.461120 5.955838 2.143584 1.083692 2.151070 26 H 7.356612 6.164502 3.388237 2.147716 1.083850 27 H 5.603987 4.809303 3.866562 3.392320 2.148794 28 H 3.194090 2.378651 3.394915 3.870767 3.398192 29 H 6.182109 5.898863 4.968454 5.291906 5.541275 30 H 8.052951 7.963743 7.148059 7.503769 7.893419 31 H 8.393026 8.432103 8.238435 8.920310 9.519260 32 H 7.022512 7.073037 7.620016 8.622090 9.334231 33 H 4.758980 4.611972 5.599481 6.758655 7.427453 34 H 2.552324 4.012704 7.419174 8.151440 7.695179 35 H 2.537155 3.378951 6.909740 7.719548 7.380927 36 H 2.560364 3.247773 6.144927 6.729405 6.164582 37 H 3.181387 4.034803 6.629123 7.769364 8.056281 38 H 3.222996 3.494787 6.173078 7.470773 7.953700 39 H 3.716577 4.676892 7.762117 8.999931 9.326716 11 12 13 14 15 11 C 0.000000 12 C 1.390689 0.000000 13 C 6.149644 5.642250 0.000000 14 C 7.511027 7.029879 1.389139 0.000000 15 C 8.454431 7.800589 2.405088 1.389286 0.000000 16 C 8.240097 7.393410 2.775494 2.406219 1.390228 17 C 7.024292 6.091903 2.409162 2.783670 2.410109 18 C 5.575486 4.524008 7.593952 8.772603 9.115556 19 O 6.814386 5.490509 6.215266 7.117276 7.013318 20 C 4.532719 3.528599 3.303531 4.521686 5.016200 21 N 4.789219 3.752635 4.320637 5.461982 5.905550 22 C 7.426935 6.111571 5.652132 6.361326 6.032677 23 H 3.725472 3.070006 2.618583 3.991501 4.770619 24 H 3.867647 3.399362 5.296434 6.435445 6.969301 25 H 3.392475 3.872104 6.259853 7.380463 8.253591 26 H 2.147013 3.391977 6.921414 8.154379 9.230070 27 H 1.083805 2.144144 6.772262 8.118852 9.120625 28 H 2.159372 1.082622 5.944471 7.321760 8.023777 29 H 5.498097 5.204819 1.085814 2.147696 3.388844 30 H 7.955719 7.638612 2.145462 1.083854 2.149828 31 H 9.495959 8.874354 3.387461 2.146824 1.084021 32 H 9.154543 8.230309 3.859396 3.389025 2.148642 33 H 7.101832 6.019274 3.382690 3.866098 3.399254 34 H 6.372223 5.395188 7.924555 9.020500 9.336877 35 H 6.123588 5.051607 8.457059 9.639832 9.912125 36 H 4.816077 3.946117 7.615944 8.865373 9.364290 37 H 7.288613 6.063356 4.776629 5.411862 5.111773 38 H 7.284591 5.948664 5.550404 6.274735 5.895183 39 H 8.503342 7.181749 6.477668 7.033722 6.540083 16 17 18 19 20 16 C 0.000000 17 C 1.388720 0.000000 18 C 8.363186 7.119898 0.000000 19 O 5.975761 4.869043 3.189131 0.000000 20 C 4.510530 3.293398 4.293662 3.442368 0.000000 21 N 5.362526 4.198854 3.338342 2.910322 1.154053 22 C 4.880743 3.914041 4.542331 1.395369 3.541467 23 H 4.526686 3.382955 5.830213 5.189268 2.070782 24 H 6.505416 5.382077 7.120283 6.704425 4.785080 25 H 8.150112 7.152508 8.337497 8.604359 6.126714 26 H 9.232831 8.166757 7.720788 8.807923 6.211482 27 H 8.964454 7.768942 5.561133 7.222858 5.020752 28 H 7.540444 6.214773 3.475145 4.814521 3.299453 29 H 3.861276 3.392962 7.558003 6.634324 3.382695 30 H 3.390427 3.867495 9.559831 8.084909 5.326703 31 H 2.149565 3.392239 10.116531 7.922277 6.065518 32 H 1.083911 2.143213 8.883854 6.225333 5.311474 33 H 2.159970 1.082794 6.678529 4.177322 3.352375 34 H 8.627208 7.476936 1.093767 3.421188 4.695878 35 H 9.064980 7.797764 1.094712 3.545485 5.160632 36 H 8.728665 7.459388 1.094558 4.076556 4.382958 37 H 4.064778 3.173843 4.894574 2.075019 2.997636 38 H 4.645756 3.609416 5.034946 2.075024 3.705684 39 H 5.347004 4.592717 5.180526 2.043079 4.570800 21 22 23 24 25 21 N 0.000000 22 C 3.380850 0.000000 23 H 3.122428 5.114183 0.000000 24 H 5.621089 6.701145 3.246007 0.000000 25 H 6.895086 8.762877 4.326412 2.476639 0.000000 26 H 6.674887 9.268971 4.840113 4.288657 2.476792 27 H 5.082239 7.958780 4.488843 4.951441 4.288826 28 H 3.189778 5.624943 3.503920 4.284805 4.954350 29 H 4.354196 6.273637 2.388867 5.157418 5.713724 30 H 6.228008 7.380907 4.672959 7.096802 7.735580 31 H 6.912494 6.872416 5.832900 7.947724 9.177018 32 H 6.073420 4.983315 5.475869 7.213243 9.010924 33 H 4.127996 3.129665 3.703776 5.288326 7.321342 34 H 3.606110 4.747364 6.431765 8.046683 9.228180 35 H 4.290100 4.926357 6.590232 7.473544 8.775228 36 H 3.496455 5.358685 5.672894 6.896331 7.811668 37 H 2.962624 1.100861 4.619275 6.662689 8.589551 38 H 3.819886 1.098748 4.888695 6.027635 8.244245 39 H 4.336210 1.095023 6.169133 7.717840 9.831669 26 27 28 29 30 26 H 0.000000 27 H 2.475103 0.000000 28 H 4.294673 2.485782 0.000000 29 H 6.119462 6.046549 5.578682 0.000000 30 H 8.396826 8.497614 7.974699 2.469830 0.000000 31 H 10.192024 10.149944 9.100901 4.283643 2.476374 32 H 10.196840 9.899424 8.332508 4.945166 4.286995 33 H 8.397106 7.876752 6.062252 4.276092 4.949828 34 H 8.504469 6.258250 4.335705 7.907404 9.772877 35 H 8.242790 6.139831 4.047341 8.462200 10.470600 36 H 6.934481 4.659371 2.865725 7.425652 9.577329 37 H 9.049576 7.802155 5.638846 5.432775 6.402691 38 H 9.014663 7.941738 5.616954 6.215116 7.337081 39 H 10.361800 9.009933 6.653642 7.171779 8.047287 31 32 33 34 35 31 H 0.000000 32 H 2.477049 0.000000 33 H 4.297552 2.488588 0.000000 34 H 10.289403 9.119615 7.084352 0.000000 35 H 10.915537 9.513918 7.240132 1.762770 0.000000 36 H 10.390227 9.352892 7.126665 1.767045 1.761299 37 H 5.947354 4.272571 2.621502 5.014174 5.477395 38 H 6.754254 4.706967 2.643613 5.436021 5.319356 39 H 7.268100 5.249603 3.790923 5.237882 5.459826 36 37 38 39 36 H 0.000000 37 H 5.590968 0.000000 38 H 5.775407 1.772687 0.000000 39 H 6.100167 1.770723 1.776396 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2879446 0.2202547 0.1470751 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.8257735955 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7946001193 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46464732 A.U. after 5 cycles Convg = 0.8020D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14410432D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069922 -0.000006890 -0.000107232 2 16 0.000029373 -0.000033074 -0.000162484 3 7 0.000031725 -0.000131038 -0.000058243 4 6 0.000061245 -0.000056895 -0.000021738 5 6 0.000060597 -0.000022035 0.000022338 6 13 -0.000220921 -0.000045899 0.000070338 7 8 -0.000080038 -0.000002241 0.000003374 8 6 -0.000146653 -0.000043815 0.000051288 9 6 -0.000161461 -0.000030581 0.000079933 10 6 0.000056642 0.000017351 -0.000053384 11 6 0.000294184 0.000055519 -0.000229436 12 6 0.000299898 0.000041786 -0.000256524 13 6 0.000047115 0.000096793 0.000140708 14 6 0.000047113 0.000147418 0.000167430 15 6 0.000062430 0.000080526 0.000086549 16 6 0.000076497 -0.000014836 -0.000002767 17 6 0.000075322 -0.000061739 -0.000029243 18 6 -0.000398090 -0.000208864 0.000657883 19 8 0.000066259 0.000083726 -0.000182427 20 6 -0.000032602 0.000009413 -0.000069793 21 7 -0.000279132 0.000136816 -0.000042838 22 6 0.000083009 0.000025417 -0.000216970 23 1 0.000005664 -0.000002150 0.000001695 24 1 -0.000027968 -0.000006996 0.000013075 25 1 -0.000028697 -0.000005703 0.000017300 26 1 0.000003246 0.000002630 -0.000002359 27 1 0.000039623 0.000007941 -0.000027589 28 1 0.000037668 0.000006136 -0.000032861 29 1 0.000002944 0.000012085 0.000015943 30 1 0.000002837 0.000019346 0.000021141 31 1 0.000007926 0.000010041 0.000009049 32 1 0.000007312 -0.000004432 -0.000004132 33 1 0.000007285 -0.000011543 -0.000008121 34 1 -0.000060819 -0.000027828 0.000047211 35 1 -0.000004357 -0.000014743 0.000090789 36 1 -0.000058609 -0.000025301 0.000071502 37 1 -0.000002206 0.000021979 -0.000011111 38 1 0.000010777 -0.000018541 -0.000004686 39 1 0.000014939 0.000000219 -0.000043607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000657883 RMS 0.000113199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000049 Magnitude of corrector gradient = 0.0012253568 Magnitude of analytic gradient = 0.0012244390 Magnitude of difference = 0.0000158595 Angle between gradients (degrees)= 0.7406 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000232053 Current lowest Hessian eigenvalue = 0.0000060719 Pt 27 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17171 NET REACTION COORDINATE UP TO THIS POINT = 4.60916 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.907082 -1.383332 -0.648942 2 16 0 1.091315 0.001107 -1.502525 3 7 0 -0.453179 -0.159749 -1.181036 4 6 0 -0.885394 -0.570658 0.141980 5 6 0 -2.396456 -0.714987 0.213855 6 13 0 1.322418 2.555463 0.377204 7 8 0 1.798705 1.198062 -0.710572 8 6 0 1.686541 -2.647960 -1.184827 9 6 0 2.213340 -3.760386 -0.543051 10 6 0 2.939603 -3.605934 0.633325 11 6 0 3.150831 -2.338235 1.161263 12 6 0 2.640531 -1.216609 0.516558 13 6 0 -2.962299 -1.629648 1.095684 14 6 0 -4.343015 -1.761898 1.171760 15 6 0 -5.159465 -0.977464 0.366647 16 6 0 -4.592765 -0.064529 -0.515460 17 6 0 -3.212725 0.067727 -0.595668 18 6 0 2.860462 3.222623 1.347634 19 8 0 0.116556 3.603935 -0.233714 20 6 0 -0.413422 0.468288 1.088570 21 7 0 0.117385 1.350909 1.609181 22 6 0 -1.161305 3.399182 -0.755672 23 1 0 -0.419676 -1.510623 0.477621 24 1 0 1.105085 -2.760841 -2.093860 25 1 0 2.054822 -4.747758 -0.960681 26 1 0 3.346975 -4.476121 1.134874 27 1 0 3.719606 -2.217403 2.075907 28 1 0 2.817358 -0.220280 0.901588 29 1 0 -2.323999 -2.248653 1.718903 30 1 0 -4.779135 -2.481194 1.855252 31 1 0 -6.236909 -1.082040 0.423653 32 1 0 -5.227758 0.544522 -1.148473 33 1 0 -2.752367 0.755800 -1.293561 34 1 0 2.567308 3.930577 2.128233 35 1 0 3.545536 3.746358 0.673215 36 1 0 3.429446 2.418462 1.824930 37 1 0 -1.814646 2.868455 -0.046148 38 1 0 -1.138693 2.811818 -1.684035 39 1 0 -1.628964 4.364857 -0.974554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819546 0.000000 3 N 2.711293 1.585778 0.000000 4 C 3.013953 2.634139 1.451215 0.000000 5 C 4.439767 3.952632 2.455674 1.519640 0.000000 6 Al 4.112045 3.179863 3.599060 3.834371 4.955053 7 O 2.584402 1.600091 2.671323 3.325597 4.702520 8 C 1.391078 2.733639 3.281709 3.562365 4.729012 9 C 2.399041 4.040836 4.525697 4.499531 5.576520 10 C 2.765912 4.581349 5.165178 4.907638 6.083342 11 C 2.394910 4.099987 4.818823 4.522651 5.857039 12 C 1.387132 2.821276 3.683724 3.604123 5.070946 13 C 5.178345 5.083487 3.693202 2.518838 1.390829 14 C 6.520888 6.308085 4.820099 3.799296 2.408879 15 C 7.150680 6.597246 5.021266 4.299262 2.779651 16 C 6.633631 5.769521 4.193833 3.799079 2.403908 17 C 5.321731 4.399044 2.830105 2.523515 1.390778 18 C 5.109801 4.650962 5.367944 5.465713 6.665239 19 O 5.315188 3.942132 3.922669 4.309556 5.016835 20 C 3.439793 3.032534 2.355233 1.482633 2.469351 21 N 3.972178 3.528912 3.223808 2.617377 3.540375 22 C 5.683205 4.144756 3.653541 4.079404 4.403631 23 H 2.588271 2.913657 2.139421 1.101400 2.147153 24 H 2.151399 2.824574 3.166562 3.709162 4.666032 25 H 3.382067 4.875824 5.233398 5.225791 6.120184 26 H 3.849758 5.664754 6.199651 5.843922 6.926861 27 H 3.377236 4.963353 5.679239 5.259075 6.567397 28 H 2.141363 2.967827 3.877809 3.796069 5.282194 29 H 4.925191 5.206091 4.033997 2.715131 2.150011 30 H 7.223696 7.204074 5.772525 4.663333 3.389813 31 H 8.219843 7.654165 6.072658 5.383268 3.863654 32 H 7.407569 6.352270 4.826350 4.665299 3.385051 33 H 5.167386 3.922642 2.477329 2.702935 2.135929 34 H 6.032099 5.549927 6.066743 6.010613 7.062935 35 H 5.544939 4.978349 5.889452 6.209024 7.444588 36 H 4.784482 4.731006 5.545970 5.512260 6.808466 37 H 5.682632 4.334435 3.508787 3.567408 3.639666 38 H 5.286534 3.592489 3.090817 3.852225 4.197894 39 H 6.756575 5.169235 4.679441 5.114573 5.273156 6 7 8 9 10 6 Al 0.000000 7 O 1.803509 0.000000 8 C 5.445011 3.876775 0.000000 9 C 6.444421 4.978573 1.388123 0.000000 10 C 6.375241 5.117233 2.406980 1.391105 0.000000 11 C 5.282625 4.223436 2.782843 2.409583 1.389387 12 C 3.998171 2.836398 2.419416 2.788560 2.410799 13 C 6.032426 5.824574 5.277253 5.832044 6.241148 14 C 7.167151 7.072854 6.534076 7.065432 7.531727 15 C 7.382174 7.369494 7.215638 7.932872 8.519089 16 C 6.530743 6.517906 6.822892 7.744881 8.402251 17 C 5.263347 5.138607 5.632483 6.640738 7.270305 18 C 1.937115 3.076099 6.500400 7.263324 6.866272 19 O 1.710735 2.974095 6.515801 7.663251 7.791248 20 C 2.806329 2.943295 4.391945 5.238678 5.296159 21 N 2.102576 2.869051 5.124420 5.928782 5.786838 22 C 2.857297 3.688986 6.697934 7.917881 8.235192 23 H 4.424707 3.697294 2.914347 3.610537 3.962237 24 H 5.866556 4.250588 1.084976 2.152284 3.393696 25 H 7.460791 5.956587 2.143600 1.083719 2.151152 26 H 7.356363 6.164346 3.388248 2.147752 1.083850 27 H 5.604673 4.808298 3.866668 3.392429 2.148829 28 H 3.196025 2.376638 3.394924 3.870939 3.398464 29 H 6.178677 5.897362 4.967446 5.290484 5.543122 30 H 8.048695 7.961681 7.146668 7.502193 7.895383 31 H 8.389101 8.429497 8.235313 8.917105 9.519579 32 H 7.019713 7.070364 7.615825 8.617929 9.333106 33 H 4.757532 4.609526 5.594758 6.754069 7.425371 34 H 2.550841 4.014499 7.418171 8.149353 7.692356 35 H 2.539313 3.385277 6.913429 7.720444 7.377326 36 H 2.560127 3.252301 6.145323 6.727883 6.160618 37 H 3.180937 4.035836 6.632174 7.772588 8.061158 38 H 3.220479 3.490006 6.167685 7.465376 7.949226 39 H 3.716424 4.674098 7.759922 8.998281 9.326874 11 12 13 14 15 11 C 0.000000 12 C 1.390718 0.000000 13 C 6.154409 5.647804 0.000000 14 C 7.515983 7.035378 1.389120 0.000000 15 C 8.458376 7.805101 2.405074 1.389293 0.000000 16 C 8.242841 7.396819 2.775573 2.406273 1.390220 17 C 7.026400 6.094848 2.409246 2.783682 2.410036 18 C 5.571552 4.521707 7.583703 8.761647 9.106168 19 O 6.816316 5.492813 6.215869 7.117253 7.013276 20 C 4.537152 3.534502 3.301236 4.519110 5.013611 21 N 4.797104 3.761946 4.316462 5.456745 5.900030 22 C 7.428803 6.113759 5.653337 6.361998 6.033234 23 H 3.728381 3.074545 2.619371 3.992188 4.770972 24 H 3.867751 3.399489 5.291163 6.429927 6.962694 25 H 3.392593 3.872248 6.254818 7.375296 8.247597 26 H 2.147027 3.392020 6.921768 8.155018 9.229859 27 H 1.083826 2.144193 6.778949 8.125936 9.126715 28 H 2.159716 1.082676 5.952178 7.329429 8.030517 29 H 5.503885 5.211267 1.085815 2.147725 3.388862 30 H 7.961559 7.644784 2.145453 1.083858 2.149837 31 H 9.500092 8.878946 3.387414 2.146790 1.084007 32 H 9.156741 8.233096 3.859476 3.389074 2.148649 33 H 7.102603 6.020821 3.382740 3.866106 3.399208 34 H 6.369736 5.394106 7.909412 9.003981 9.321752 35 H 6.116884 5.047239 8.451736 9.634245 9.908861 36 H 4.810848 3.943091 7.600881 8.849475 9.350310 37 H 7.295439 6.070666 4.780567 5.414436 5.113640 38 H 7.281400 5.945870 5.547882 6.272330 5.893264 39 H 8.505269 7.183646 6.480567 7.036325 6.542450 16 17 18 19 20 16 C 0.000000 17 C 1.388682 0.000000 18 C 8.356260 7.114308 0.000000 19 O 5.976179 4.870306 3.189840 0.000000 20 C 4.508184 3.291383 4.286232 3.444066 0.000000 21 N 5.357526 4.194943 3.331095 2.910737 1.154041 22 C 4.881590 3.915675 4.541990 1.395454 3.542696 23 H 4.526817 3.382937 5.824074 5.191555 2.071083 24 H 6.498226 5.374835 7.122293 6.704304 4.781317 25 H 8.143787 7.146270 8.336927 8.604425 6.123626 26 H 9.231750 8.165230 7.717035 8.808856 6.212077 27 H 8.969146 7.772795 5.555393 7.225254 5.026897 28 H 7.546006 6.219857 3.471944 4.817454 3.308629 29 H 3.861356 3.393035 7.546611 6.634893 3.380738 30 H 3.390469 3.867512 9.547495 8.084576 5.324162 31 H 2.149528 3.392149 10.106731 7.921932 6.062890 32 H 1.083911 2.143195 8.878179 6.225631 5.309237 33 H 2.159965 1.082787 6.675700 4.179218 3.350803 34 H 8.614907 7.466593 1.093834 3.419308 4.685412 35 H 9.064644 7.798492 1.094745 3.549748 5.156706 36 H 8.717715 7.450079 1.094637 4.076592 4.371846 37 H 4.067014 3.178156 4.891287 2.075006 3.001969 38 H 4.644304 3.607795 5.035177 2.075218 3.702093 39 H 5.349238 4.595343 5.181911 2.043205 4.573541 21 22 23 24 25 21 N 0.000000 22 C 3.379793 0.000000 23 H 3.123656 5.116366 0.000000 24 H 5.620902 6.698742 3.240440 0.000000 25 H 6.895766 8.761171 4.320983 2.476678 0.000000 26 H 6.679034 9.269258 4.838783 4.288704 2.476852 27 H 5.091825 7.961605 4.493074 4.951565 4.288948 28 H 3.202995 5.628212 3.510430 4.284744 4.954550 29 H 4.350774 6.274824 2.389962 5.153456 5.709621 30 H 6.222658 7.381358 4.673838 7.092090 7.731091 31 H 6.906647 6.872693 5.833250 7.941103 9.170969 32 H 6.068399 4.983916 5.475897 7.205836 9.004413 33 H 4.124990 3.131816 3.703405 5.280831 7.314987 34 H 3.595306 4.743610 6.422869 8.046069 9.225916 35 H 4.285608 4.931187 6.587641 7.480384 8.777349 36 H 3.486541 5.356894 5.662923 6.898170 7.810502 37 H 2.962398 1.100886 4.625646 6.663852 8.591615 38 H 3.815398 1.098802 4.886024 6.021380 8.238262 39 H 4.336970 1.095054 6.171908 7.713847 9.829050 26 27 28 29 30 26 H 0.000000 27 H 2.475117 0.000000 28 H 4.295009 2.486278 0.000000 29 H 6.120674 6.054221 5.587115 0.000000 30 H 8.398353 8.505697 7.982977 2.469891 0.000000 31 H 10.191980 10.156338 9.107734 4.283634 2.476331 32 H 10.195419 9.903544 8.337359 4.945248 4.287025 33 H 8.394776 7.879067 6.065744 4.276117 4.949843 34 H 8.501013 6.255253 4.335527 7.891471 9.754771 35 H 8.237823 6.128972 4.039383 8.454884 10.463259 36 H 6.929521 4.651713 2.861848 7.409139 9.559727 37 H 9.054277 7.810059 5.647473 5.436878 6.404863 38 H 9.010079 7.939351 5.615105 6.212351 7.334532 39 H 10.362073 9.013249 6.656814 7.174698 8.049832 31 32 33 34 35 31 H 0.000000 32 H 2.477028 0.000000 33 H 4.297501 2.488624 0.000000 34 H 10.273566 9.108524 7.077204 0.000000 35 H 10.912009 9.515303 7.243979 1.762936 0.000000 36 H 10.375718 9.343445 7.120692 1.766852 1.761599 37 H 5.948406 4.273771 2.626533 5.005751 5.479028 38 H 6.752502 4.706157 2.642655 5.433180 5.326537 39 H 7.270270 5.251336 3.793296 5.236848 5.465632 36 37 38 39 36 H 0.000000 37 H 5.586047 0.000000 38 H 5.773687 1.772793 0.000000 39 H 6.100252 1.770772 1.776417 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2879054 0.2202785 0.1471348 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.8573975430 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.8262271505 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46471068 A.U. after 9 cycles Convg = 0.4986D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14491928D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056408 -0.000012245 -0.000080537 2 16 0.000039058 0.000018329 -0.000105898 3 7 0.000030570 -0.000088140 -0.000059730 4 6 0.000045034 -0.000056169 -0.000033972 5 6 0.000042676 -0.000044423 0.000001424 6 13 -0.000189997 -0.000042259 0.000107177 7 8 -0.000046282 -0.000003328 0.000043869 8 6 -0.000154097 -0.000012008 0.000064583 9 6 -0.000140679 -0.000020103 0.000090373 10 6 0.000070584 0.000041380 -0.000067352 11 6 0.000290290 0.000038044 -0.000226921 12 6 0.000271166 0.000043285 -0.000246210 13 6 0.000049879 0.000076278 0.000105404 14 6 0.000035845 0.000136441 0.000162548 15 6 0.000049440 0.000089047 0.000107428 16 6 0.000052201 -0.000020498 0.000001738 17 6 0.000063329 -0.000079886 -0.000051222 18 6 -0.000318040 -0.000201140 0.000550708 19 8 0.000068469 0.000053946 -0.000187016 20 6 -0.000016630 0.000017211 -0.000042742 21 7 -0.000281134 0.000055463 -0.000042294 22 6 0.000070056 0.000033483 -0.000231588 23 1 0.000005740 -0.000003130 -0.000000784 24 1 -0.000021480 0.000000296 0.000028196 25 1 -0.000023255 0.000009960 0.000026019 26 1 0.000006610 0.000003204 -0.000003405 27 1 0.000033390 0.000002524 -0.000040046 28 1 0.000018689 0.000002308 -0.000032694 29 1 0.000002844 0.000011278 0.000012725 30 1 0.000002852 0.000021881 0.000017956 31 1 -0.000002717 0.000010226 0.000012256 32 1 0.000005264 -0.000005687 -0.000002277 33 1 0.000004854 -0.000015458 -0.000008226 34 1 -0.000047769 -0.000028198 0.000025509 35 1 -0.000041772 -0.000042723 0.000118912 36 1 -0.000070572 -0.000005475 0.000040811 37 1 0.000005084 0.000039155 -0.000029229 38 1 0.000006414 -0.000000420 0.000011607 39 1 0.000027679 -0.000022452 -0.000037104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550708 RMS 0.000102065 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.906986 -1.383273 -0.648847 2 16 0 1.091357 0.001239 -1.502416 3 7 0 -0.453177 -0.159538 -1.181048 4 6 0 -0.885457 -0.570702 0.141859 5 6 0 -2.396512 -0.715138 0.213673 6 13 0 1.322392 2.555434 0.377314 7 8 0 1.798849 1.198041 -0.710342 8 6 0 1.686390 -2.647876 -1.184698 9 6 0 2.213315 -3.760290 -0.543008 10 6 0 2.939791 -3.605840 0.633214 11 6 0 3.151008 -2.338170 1.161153 12 6 0 2.640525 -1.216560 0.516573 13 6 0 -2.962318 -1.629757 1.095560 14 6 0 -4.343040 -1.761867 1.171842 15 6 0 -5.159537 -0.977360 0.366851 16 6 0 -4.592867 -0.064583 -0.515435 17 6 0 -3.212820 0.067538 -0.595844 18 6 0 2.860540 3.222512 1.347445 19 8 0 0.116608 3.603806 -0.233844 20 6 0 -0.413503 0.468118 1.088610 21 7 0 0.117345 1.350664 1.609275 22 6 0 -1.161251 3.399326 -0.755897 23 1 0 -0.419696 -1.510693 0.477363 24 1 0 1.104803 -2.760740 -2.093628 25 1 0 2.054747 -4.747651 -0.960594 26 1 0 3.347306 -4.476015 1.134667 27 1 0 3.719914 -2.217352 2.075699 28 1 0 2.817168 -0.220234 0.901655 29 1 0 -2.323994 -2.248767 1.718746 30 1 0 -4.779133 -2.481080 1.855431 31 1 0 -6.236988 -1.081789 0.424060 32 1 0 -5.227886 0.544478 -1.148408 33 1 0 -2.752491 0.755542 -1.293820 34 1 0 2.567759 3.930570 2.128023 35 1 0 3.545378 3.746066 0.672821 36 1 0 3.429519 2.418284 1.824508 37 1 0 -1.814782 2.868810 -0.046429 38 1 0 -1.138701 2.811972 -1.684225 39 1 0 -1.628658 4.365077 -0.974833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819535 0.000000 3 N 2.711297 1.585784 0.000000 4 C 3.013839 2.634113 1.451209 0.000000 5 C 4.439644 3.952643 2.455706 1.519640 0.000000 6 Al 4.111955 3.179728 3.598919 3.834419 4.955166 7 O 2.584310 1.600082 2.671368 3.325688 4.702671 8 C 1.391049 2.733646 3.281705 3.562134 4.728743 9 C 2.399010 4.040836 4.525780 4.499433 5.576381 10 C 2.765894 4.581337 5.165344 4.907750 6.083445 11 C 2.394894 4.099951 4.818972 4.522825 5.857211 12 C 1.387111 2.821218 3.683776 3.604176 5.070987 13 C 5.178208 5.083494 3.693275 2.518828 1.390824 14 C 6.520818 6.308159 4.820227 3.799292 2.408880 15 C 7.150675 6.597385 5.021419 4.299274 2.779664 16 C 6.633613 5.769650 4.193935 3.799090 2.403913 17 C 5.321661 4.399114 2.830134 2.523524 1.390776 18 C 5.109570 4.650625 5.367705 5.465748 6.665367 19 O 5.314945 3.941814 3.922322 4.309502 5.016903 20 C 3.439634 3.032490 2.355181 1.482641 2.469399 21 N 3.971945 3.528777 3.223680 2.617359 3.540440 22 C 5.683203 4.144698 3.653442 4.079602 4.403946 23 H 2.588056 2.913545 2.139408 1.101398 2.147147 24 H 2.151350 2.824579 3.166442 3.708747 4.665547 25 H 3.382020 4.875823 5.233456 5.225620 6.119949 26 H 3.849739 5.664743 6.199853 5.844092 6.927039 27 H 3.377210 4.963302 5.679409 5.259338 6.567682 28 H 2.141296 2.967664 3.877691 3.795991 5.282111 29 H 4.925014 5.206057 4.034060 2.715117 2.150005 30 H 7.223626 7.204144 5.772665 4.663323 3.389809 31 H 8.219875 7.654339 6.072841 5.383283 3.863672 32 H 7.407576 6.352421 4.826443 4.665309 3.385052 33 H 5.167325 3.922709 2.477284 2.702946 2.135920 34 H 6.031962 5.549729 6.066712 6.010907 7.063379 35 H 5.544480 4.977710 5.888889 6.208760 7.444407 36 H 4.784081 4.730489 5.545616 5.512201 6.808505 37 H 5.682840 4.334570 3.508878 3.567820 3.640157 38 H 5.286615 3.592552 3.090793 3.852428 4.198167 39 H 6.756521 5.169130 4.679362 5.114808 5.273587 6 7 8 9 10 6 Al 0.000000 7 O 1.803475 0.000000 8 C 5.444889 3.876692 0.000000 9 C 6.444308 4.978437 1.388121 0.000000 10 C 6.375168 5.117047 2.406972 1.391087 0.000000 11 C 5.282575 4.223223 2.782811 2.409535 1.389359 12 C 3.998100 2.836201 2.419372 2.788510 2.410773 13 C 6.032450 5.824641 5.276991 5.831917 6.241279 14 C 7.167112 7.072940 6.533936 7.065423 7.531932 15 C 7.382151 7.369658 7.215584 7.932937 8.519329 16 C 6.530833 6.518147 6.822784 7.744877 8.402430 17 C 5.263536 5.138869 5.632271 6.640632 7.270413 18 C 1.937019 3.075737 6.500141 7.263074 6.866062 19 O 1.710706 2.974003 6.515510 7.663007 7.791095 20 C 2.806450 2.943386 4.391686 5.238491 5.296141 21 N 2.102698 2.869037 5.124111 5.928513 5.786694 22 C 2.857413 3.689163 6.697879 7.917898 8.235322 23 H 4.424734 3.697272 2.913971 3.610345 3.962333 24 H 5.866397 4.250545 1.084960 2.152283 3.393678 25 H 7.460657 5.956456 2.143587 1.083699 2.151107 26 H 7.356299 6.164146 3.388242 2.147741 1.083848 27 H 5.604650 4.808058 3.866621 3.392363 2.148780 28 H 3.195875 2.376344 3.394845 3.870877 3.398445 29 H 6.178667 5.897354 4.967137 5.290312 5.543236 30 H 8.048597 7.961719 7.146551 7.502214 7.895612 31 H 8.389030 8.429661 8.235330 8.917242 9.519867 32 H 7.019823 7.070647 7.615751 8.617946 9.333288 33 H 4.757833 4.609875 5.594535 6.753938 7.425442 34 H 2.550866 4.014256 7.418011 8.149195 7.692226 35 H 2.539014 3.384661 6.912937 7.719975 7.376911 36 H 2.559914 3.251698 6.144899 6.727485 6.160282 37 H 3.181136 4.036159 6.632321 7.772845 8.061574 38 H 3.220673 3.490333 6.167707 7.465455 7.949398 39 H 3.716424 4.674172 7.759839 8.998268 9.326954 11 12 13 14 15 11 C 0.000000 12 C 1.390714 0.000000 13 C 6.154584 5.647814 0.000000 14 C 7.516182 7.035404 1.389124 0.000000 15 C 8.458597 7.805164 2.405079 1.389290 0.000000 16 C 8.243042 7.396894 2.775565 2.406260 1.390218 17 C 7.026576 6.094917 2.409234 2.783673 2.410042 18 C 5.571379 4.521517 7.583775 8.761646 9.106158 19 O 6.816207 5.492651 6.215890 7.117223 7.013246 20 C 4.537208 3.534466 3.301149 4.518963 5.013500 21 N 4.797022 3.761791 4.316380 5.456577 5.899898 22 C 7.428965 6.113843 5.653619 6.362222 6.033426 23 H 3.728567 3.074573 2.619403 3.992245 4.771032 24 H 3.867703 3.399425 5.290701 6.429622 6.962496 25 H 3.392521 3.872179 6.254597 7.375220 8.247612 26 H 2.147002 3.391995 6.921999 8.155330 9.230195 27 H 1.083811 2.144187 6.779246 8.126233 9.127014 28 H 2.159732 1.082662 5.952043 7.329271 8.030384 29 H 5.504048 5.211249 1.085814 2.147725 3.388864 30 H 7.961757 7.644794 2.145453 1.083854 2.149826 31 H 9.500330 8.879018 3.387424 2.146793 1.084011 32 H 9.156942 8.233183 3.859467 3.389061 2.148644 33 H 7.102763 6.020907 3.382723 3.866094 3.399213 34 H 6.369625 5.393979 7.909802 9.004292 9.322050 35 H 6.116528 5.046863 8.451526 9.633976 9.908578 36 H 4.810557 3.942752 7.600893 8.849424 9.350243 37 H 7.295886 6.070994 4.781013 5.414743 5.113826 38 H 7.281603 5.946018 5.548130 6.272552 5.893477 39 H 8.505361 7.183654 6.480988 7.036727 6.542847 16 17 18 19 20 16 C 0.000000 17 C 1.388687 0.000000 18 C 8.356350 7.114487 0.000000 19 O 5.976247 4.870454 3.189831 0.000000 20 C 4.508194 3.291508 4.286378 3.444189 0.000000 21 N 5.357556 4.195111 3.331290 2.910969 1.154027 22 C 4.881851 3.916039 4.542039 1.395448 3.543065 23 H 4.526835 3.382917 5.824107 5.191487 2.071076 24 H 6.497953 5.374419 7.122002 6.703938 4.780944 25 H 8.143713 7.146072 8.336657 8.604150 6.123377 26 H 9.232005 8.165402 7.716835 8.808731 6.212106 27 H 8.969432 7.773073 5.555268 7.225212 5.027050 28 H 7.545925 6.219812 3.471759 4.817226 3.308476 29 H 3.861348 3.393023 7.546665 6.634889 3.380608 30 H 3.390451 3.867498 9.547440 8.084503 5.323956 31 H 2.149534 3.392161 10.106665 7.921858 6.062740 32 H 1.083909 2.143196 8.878275 6.225715 5.309271 33 H 2.159970 1.082785 6.675952 4.179460 3.351037 34 H 8.615317 7.467099 1.093786 3.419551 4.685817 35 H 9.064437 7.798353 1.094636 3.549471 5.156603 36 H 8.717719 7.450152 1.094582 4.076476 4.371900 37 H 4.067250 3.178599 4.891484 2.074996 3.002535 38 H 4.644556 3.608110 5.035225 2.075189 3.702456 39 H 5.349717 4.595872 5.181827 2.043172 4.573914 21 22 23 24 25 21 N 0.000000 22 C 3.380217 0.000000 23 H 3.123619 5.116553 0.000000 24 H 5.620517 6.698577 3.239863 0.000000 25 H 6.895448 8.761152 4.320705 2.476686 0.000000 26 H 6.678929 9.269429 4.838955 4.288692 2.476815 27 H 5.091836 7.961832 4.493375 4.951502 4.288854 28 H 3.202732 5.628188 3.510355 4.284634 4.954469 29 H 4.350634 6.275092 2.390008 5.152956 5.709349 30 H 6.222407 7.381550 4.673908 7.091824 7.731058 31 H 6.906454 6.872831 5.833326 7.941003 9.171079 32 H 6.068463 4.984148 5.475906 7.205613 9.004368 33 H 4.125299 3.132251 3.703355 5.280402 7.314760 34 H 3.595768 4.743915 6.423154 8.045882 9.225739 35 H 4.285593 4.930905 6.587376 7.479851 8.776859 36 H 3.486637 5.356874 5.662871 6.897709 7.810084 37 H 2.962978 1.100861 4.626085 6.663845 8.591824 38 H 3.815785 1.098766 4.886191 6.021299 8.238304 39 H 4.337376 1.095024 6.172125 7.713675 9.829013 26 27 28 29 30 26 H 0.000000 27 H 2.475064 0.000000 28 H 4.294999 2.486325 0.000000 29 H 6.120901 6.054521 5.586961 0.000000 30 H 8.398707 8.505990 7.982788 2.469890 0.000000 31 H 10.192371 10.156639 9.107586 4.283640 2.476324 32 H 10.195670 9.903822 8.337291 4.945238 4.287007 33 H 8.394895 7.879326 6.065752 4.276100 4.949826 34 H 8.500890 6.255170 4.335361 7.891829 9.755019 35 H 8.237423 6.128693 4.039082 8.454673 10.462953 36 H 6.929213 4.651509 2.861539 7.409147 9.559638 37 H 9.054755 7.810591 5.647655 5.437346 6.405136 38 H 9.010281 7.939601 5.615153 6.212585 7.334733 39 H 10.362197 9.013398 6.656700 7.175081 8.050202 31 32 33 34 35 31 H 0.000000 32 H 2.477033 0.000000 33 H 4.297514 2.488629 0.000000 34 H 10.273793 9.108935 7.077773 0.000000 35 H 10.911680 9.515103 7.243898 1.762780 0.000000 36 H 10.375602 9.343448 7.120809 1.766851 1.761480 37 H 5.948488 4.273892 2.627011 5.006220 5.478888 38 H 6.752687 4.706385 2.643036 5.433447 5.326236 39 H 7.270623 5.251813 3.793876 5.237025 5.465216 36 37 38 39 36 H 0.000000 37 H 5.586239 0.000000 38 H 5.773632 1.772764 0.000000 39 H 6.100120 1.770703 1.776354 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2879179 0.2202736 0.1471341 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.8673184122 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.8361488187 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46471088 A.U. after 6 cycles Convg = 0.5724D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14492456D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055015 -0.000001763 -0.000084689 2 16 0.000039434 0.000008639 -0.000114804 3 7 0.000030422 -0.000092485 -0.000062109 4 6 0.000045834 -0.000057891 -0.000033346 5 6 0.000045865 -0.000037062 0.000001340 6 13 -0.000211276 -0.000052488 0.000098126 7 8 -0.000053416 -0.000005172 0.000038772 8 6 -0.000151690 -0.000027877 0.000060477 9 6 -0.000146384 -0.000018879 0.000080789 10 6 0.000072034 0.000027205 -0.000064399 11 6 0.000290228 0.000054808 -0.000220760 12 6 0.000272529 0.000042774 -0.000235592 13 6 0.000044946 0.000078421 0.000113875 14 6 0.000039388 0.000136411 0.000163716 15 6 0.000048586 0.000084680 0.000101201 16 6 0.000055476 -0.000019169 -0.000000008 17 6 0.000059929 -0.000075459 -0.000046964 18 6 -0.000354316 -0.000211789 0.000567404 19 8 0.000064088 0.000059088 -0.000179556 20 6 -0.000036723 -0.000007165 -0.000059192 21 7 -0.000262956 0.000092947 -0.000032004 22 6 0.000078893 0.000037932 -0.000221555 23 1 0.000005453 -0.000004721 -0.000000420 24 1 -0.000026018 -0.000004219 0.000017918 25 1 -0.000025794 -0.000001892 0.000018450 26 1 0.000006459 0.000001854 -0.000003702 27 1 0.000037314 0.000006714 -0.000029852 28 1 0.000032542 0.000008911 -0.000030511 29 1 0.000003390 0.000010215 0.000013424 30 1 0.000002341 0.000018953 0.000020054 31 1 0.000000338 0.000010089 0.000011709 32 1 0.000004699 -0.000004598 -0.000003109 33 1 0.000005646 -0.000012862 -0.000009253 34 1 -0.000056559 -0.000017290 0.000051688 35 1 0.000006466 -0.000011449 0.000074361 36 1 -0.000051410 -0.000024757 0.000062679 37 1 0.000000585 0.000027668 -0.000018772 38 1 0.000008746 -0.000014634 -0.000003777 39 1 0.000019894 -0.000003691 -0.000041607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000567404 RMS 0.000103339 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000150 Magnitude of corrector gradient = 0.0011196402 Magnitude of analytic gradient = 0.0011177873 Magnitude of difference = 0.0000278253 Angle between gradients (degrees)= 1.4220 Pt 28 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.906922 -1.383232 -0.648776 2 16 0 1.091387 0.001323 -1.502344 3 7 0 -0.453177 -0.159398 -1.181066 4 6 0 -0.885507 -0.570735 0.141769 5 6 0 -2.396559 -0.715229 0.213548 6 13 0 1.322369 2.555409 0.377390 7 8 0 1.798936 1.198023 -0.710186 8 6 0 1.686290 -2.647828 -1.184614 9 6 0 2.213307 -3.760235 -0.542991 10 6 0 2.939922 -3.605783 0.633143 11 6 0 3.151128 -2.338120 1.161097 12 6 0 2.640530 -1.216518 0.516598 13 6 0 -2.962338 -1.629825 1.095479 14 6 0 -4.343061 -1.761855 1.171894 15 6 0 -5.159592 -0.977306 0.366977 16 6 0 -4.592948 -0.064620 -0.515420 17 6 0 -3.212898 0.067424 -0.595960 18 6 0 2.860641 3.222465 1.347301 19 8 0 0.116629 3.603729 -0.233900 20 6 0 -0.413563 0.468003 1.088632 21 7 0 0.117322 1.350512 1.609321 22 6 0 -1.161215 3.399419 -0.756048 23 1 0 -0.419727 -1.510750 0.477179 24 1 0 1.104629 -2.760689 -2.093496 25 1 0 2.054729 -4.747593 -0.960573 26 1 0 3.347537 -4.475953 1.134523 27 1 0 3.720106 -2.217303 2.075596 28 1 0 2.817143 -0.220187 0.901685 29 1 0 -2.323991 -2.248850 1.718626 30 1 0 -4.779130 -2.481031 1.855536 31 1 0 -6.237047 -1.081648 0.424316 32 1 0 -5.227991 0.544450 -1.148360 33 1 0 -2.752594 0.755394 -1.293986 34 1 0 2.568063 3.930608 2.127884 35 1 0 3.545458 3.745899 0.672543 36 1 0 3.429619 2.418205 1.824320 37 1 0 -1.814875 2.869032 -0.046611 38 1 0 -1.138678 2.812023 -1.684348 39 1 0 -1.628460 4.365230 -0.975056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819524 0.000000 3 N 2.711304 1.585790 0.000000 4 C 3.013764 2.634098 1.451207 0.000000 5 C 4.439569 3.952657 2.455734 1.519641 0.000000 6 Al 4.111887 3.179639 3.598822 3.834450 4.955233 7 O 2.584243 1.600072 2.671392 3.325744 4.702765 8 C 1.391044 2.733654 3.281710 3.561987 4.728579 9 C 2.399000 4.040839 4.525849 4.499384 5.576314 10 C 2.765888 4.581331 5.165467 4.907838 6.083535 11 C 2.394890 4.099932 4.819084 4.522953 5.857342 12 C 1.387109 2.821189 3.683828 3.604230 5.071035 13 C 5.178119 5.083504 3.693332 2.518821 1.390825 14 C 6.520772 6.308215 4.820320 3.799289 2.408884 15 C 7.150674 6.597486 5.021529 4.299281 2.779672 16 C 6.633613 5.769752 4.194016 3.799101 2.403916 17 C 5.321629 4.399178 2.830168 2.523536 1.390776 18 C 5.109437 4.650429 5.367590 5.465830 6.665506 19 O 5.314796 3.941628 3.922107 4.309473 5.016943 20 C 3.439521 3.032461 2.355149 1.482652 2.469429 21 N 3.971779 3.528679 3.223594 2.617359 3.540490 22 C 5.683196 4.144662 3.653372 4.079732 4.404147 23 H 2.587919 2.913476 2.139403 1.101399 2.147142 24 H 2.151342 2.824596 3.166387 3.708497 4.665263 25 H 3.382009 4.875833 5.233522 5.225542 6.119844 26 H 3.849734 5.664740 6.200003 5.844224 6.927184 27 H 3.377205 4.963277 5.679535 5.259520 6.567880 28 H 2.141286 2.967601 3.877698 3.796047 5.282167 29 H 4.924887 5.206029 4.034101 2.715103 2.150005 30 H 7.223575 7.204194 5.772764 4.663317 3.389813 31 H 8.219897 7.654463 6.072969 5.383293 3.863682 32 H 7.407599 6.352546 4.826523 4.665323 3.385054 33 H 5.167311 3.922783 2.477279 2.702966 2.135919 34 H 6.031902 5.549631 6.066727 6.011146 7.063706 35 H 5.544247 4.977393 5.888658 6.208744 7.444454 36 H 4.783905 4.730258 5.545493 5.512264 6.808623 37 H 5.682968 4.334660 3.508931 3.568082 3.640462 38 H 5.286610 3.592541 3.090719 3.852512 4.198306 39 H 6.756493 5.169070 4.679314 5.114980 5.273880 6 7 8 9 10 6 Al 0.000000 7 O 1.803450 0.000000 8 C 5.444811 3.876641 0.000000 9 C 6.444240 4.978351 1.388120 0.000000 10 C 6.375121 5.116926 2.406971 1.391084 0.000000 11 C 5.282535 4.223083 2.782810 2.409530 1.389357 12 C 3.998044 2.836070 2.419368 2.788502 2.410768 13 C 6.032458 5.824679 5.276827 5.831855 6.241381 14 C 7.167084 7.072993 6.533847 7.065431 7.532076 15 C 7.382141 7.369766 7.215552 7.932993 8.519499 16 C 6.530899 6.518312 6.822728 7.744897 8.402569 17 C 5.263661 5.139045 5.632153 6.640593 7.270511 18 C 1.937000 3.075521 6.500002 7.262943 6.865950 19 O 1.710690 2.973958 6.515340 7.662869 7.791009 20 C 2.806526 2.943438 4.391519 5.238381 5.296137 21 N 2.102752 2.869006 5.123911 5.928351 5.786610 22 C 2.857486 3.689273 6.697846 7.917918 8.235413 23 H 4.424760 3.697263 2.913728 3.610235 3.962415 24 H 5.866309 4.250530 1.084957 2.152284 3.393677 25 H 7.460585 5.956381 2.143585 1.083697 2.151099 26 H 7.356263 6.164019 3.388241 2.147739 1.083849 27 H 5.604625 4.807903 3.866617 3.392356 2.148775 28 H 3.195804 2.376172 3.394836 3.870872 3.398448 29 H 6.178654 5.897338 4.966926 5.290206 5.543314 30 H 8.048536 7.961742 7.146468 7.502232 7.895764 31 H 8.388990 8.429770 8.235342 8.917343 9.520065 32 H 7.019907 7.070846 7.615724 8.617988 9.333435 33 H 4.758032 4.610116 5.594424 6.753893 7.425526 34 H 2.550912 4.014126 7.417950 8.149140 7.692185 35 H 2.538997 3.384368 6.912690 7.719727 7.376683 36 H 2.559870 3.251414 6.144719 6.727310 6.160125 37 H 3.181264 4.036364 6.632417 7.773019 8.061848 38 H 3.220771 3.490496 6.167669 7.465458 7.949463 39 H 3.716444 4.674227 7.759798 8.998279 9.327028 11 12 13 14 15 11 C 0.000000 12 C 1.390712 0.000000 13 C 6.154709 5.647837 0.000000 14 C 7.516319 7.035435 1.389124 0.000000 15 C 8.458753 7.805224 2.405082 1.389292 0.000000 16 C 8.243192 7.396968 2.775563 2.406258 1.390218 17 C 7.026714 6.094990 2.409232 2.783673 2.410047 18 C 5.571280 4.521403 7.583879 8.761708 9.106220 19 O 6.816140 5.492550 6.215897 7.117203 7.013233 20 C 4.537246 3.534448 3.301088 4.518866 5.013431 21 N 4.796967 3.761685 4.316335 5.456481 5.899829 22 C 7.429071 6.113899 5.653803 6.362377 6.033566 23 H 3.728711 3.074622 2.619417 3.992272 4.771062 24 H 3.867699 3.399418 5.290429 6.429446 6.962388 25 H 3.392512 3.872168 6.254501 7.375213 8.247659 26 H 2.147001 3.391992 6.922174 8.155551 9.230433 27 H 1.083809 2.144185 6.779441 8.126424 9.127213 28 H 2.159741 1.082664 5.952062 7.329275 8.030407 29 H 5.504156 5.211243 1.085814 2.147725 3.388866 30 H 7.961888 7.644810 2.145454 1.083853 2.149825 31 H 9.500494 8.879081 3.387429 2.146797 1.084013 32 H 9.157098 8.233269 3.859465 3.389059 2.148643 33 H 7.102900 6.021000 3.382721 3.866095 3.399219 34 H 6.369583 5.393922 7.910095 9.004536 9.322288 35 H 6.116328 5.046662 8.451550 9.633973 9.908578 36 H 4.810411 3.942590 7.600979 8.849470 9.350288 37 H 7.296175 6.071208 4.781292 5.414941 5.113951 38 H 7.281686 5.946067 5.548259 6.272682 5.893615 39 H 8.505439 7.183677 6.481283 7.037017 6.543136 16 17 18 19 20 16 C 0.000000 17 C 1.388690 0.000000 18 C 8.356473 7.114662 0.000000 19 O 5.976299 4.870553 3.189853 0.000000 20 C 4.508207 3.291593 4.286535 3.444267 0.000000 21 N 5.357590 4.195229 3.331465 2.911091 1.154028 22 C 4.882034 3.916276 4.542104 1.395445 3.543307 23 H 4.526844 3.382907 5.824195 5.191455 2.071081 24 H 6.497807 5.374186 7.121852 6.703734 4.780721 25 H 8.143709 7.145993 8.336522 8.604003 6.123247 26 H 9.232197 8.165546 7.716734 8.808667 6.212140 27 H 8.969631 7.773270 5.555193 7.225181 5.027146 28 H 7.545981 6.219891 3.471644 4.817122 3.308477 29 H 3.861345 3.393020 7.546760 6.634883 3.380521 30 H 3.390448 3.867498 9.547475 8.084461 5.323826 31 H 2.149538 3.392169 10.106692 7.921819 6.062648 32 H 1.083909 2.143199 8.878404 6.225784 5.309303 33 H 2.159975 1.082785 6.676169 4.179621 3.351197 34 H 8.615624 7.467464 1.093790 3.419708 4.686125 35 H 9.064489 7.798439 1.094649 3.549467 5.156702 36 H 8.717820 7.450299 1.094585 4.076474 4.372022 37 H 4.067405 3.178877 4.891662 2.074986 3.002897 38 H 4.644723 3.608296 5.035266 2.075185 3.702652 39 H 5.350049 4.596226 5.181822 2.043166 4.574183 21 22 23 24 25 21 N 0.000000 22 C 3.380480 0.000000 23 H 3.123618 5.116679 0.000000 24 H 5.620285 6.698488 3.239502 0.000000 25 H 6.895273 8.761160 4.320557 2.476690 0.000000 26 H 6.678879 9.269551 4.839092 4.288691 2.476806 27 H 5.091834 7.961976 4.493593 4.951496 4.288843 28 H 3.202636 5.628228 3.510425 4.284619 4.954462 29 H 4.350560 6.275269 2.390023 5.152640 5.709205 30 H 6.222266 7.381692 4.673940 7.091663 7.731068 31 H 6.906349 6.872939 5.833364 7.940955 9.171184 32 H 6.068519 4.984318 5.475914 7.205506 9.004388 33 H 4.125503 3.132527 3.703336 5.280173 7.314669 34 H 3.596099 4.744127 6.423401 8.045814 9.225684 35 H 4.285738 4.930891 6.587353 7.479592 8.776602 36 H 3.486761 5.356943 5.662945 6.897522 7.809905 37 H 2.963343 1.100856 4.626368 6.663858 8.591981 38 H 3.815993 1.098764 4.886251 6.021208 8.238294 39 H 4.337658 1.095022 6.172289 7.713585 9.829020 26 27 28 29 30 26 H 0.000000 27 H 2.475061 0.000000 28 H 4.295006 2.486340 0.000000 29 H 6.121062 6.054712 5.586961 0.000000 30 H 8.398946 8.506174 7.982770 2.469891 0.000000 31 H 10.192642 10.156837 9.107599 4.283643 2.476324 32 H 10.195866 9.904021 8.337358 4.945235 4.287004 33 H 8.395013 7.879521 6.065863 4.276098 4.949827 34 H 8.500859 6.255138 4.335285 7.892109 9.755231 35 H 8.237200 6.128527 4.038909 8.454688 10.462930 36 H 6.929068 4.651394 2.861380 7.409225 9.559658 37 H 9.055075 7.810928 5.647843 5.437645 6.405322 38 H 9.010369 7.939715 5.615192 6.212699 7.334854 39 H 10.362306 9.013511 6.656695 7.175356 8.050482 31 32 33 34 35 31 H 0.000000 32 H 2.477035 0.000000 33 H 4.297523 2.488634 0.000000 34 H 10.273987 9.109243 7.078175 0.000000 35 H 10.911656 9.515166 7.244019 1.762792 0.000000 36 H 10.375617 9.343554 7.120992 1.766859 1.761471 37 H 5.948550 4.273979 2.627304 5.006547 5.478982 38 H 6.752815 4.706555 2.643261 5.433624 5.326179 39 H 7.270887 5.252144 3.794246 5.237168 5.465123 36 37 38 39 36 H 0.000000 37 H 5.586443 0.000000 38 H 5.773663 1.772759 0.000000 39 H 6.100129 1.770697 1.776354 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2879255 0.2202693 0.1471330 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.8686500059 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.8374809571 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46471089 A.U. after 5 cycles Convg = 0.8791D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14492934D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056142 -0.000001935 -0.000086193 2 16 0.000038788 0.000002625 -0.000119933 3 7 0.000029987 -0.000096595 -0.000061880 4 6 0.000046580 -0.000057524 -0.000032742 5 6 0.000046612 -0.000034145 0.000003184 6 13 -0.000212805 -0.000052611 0.000095041 7 8 -0.000057469 -0.000005254 0.000034049 8 6 -0.000149492 -0.000030501 0.000059084 9 6 -0.000146017 -0.000020352 0.000078649 10 6 0.000070737 0.000025592 -0.000062457 11 6 0.000288582 0.000055550 -0.000218747 12 6 0.000275284 0.000044421 -0.000234762 13 6 0.000043895 0.000080401 0.000115979 14 6 0.000039733 0.000136173 0.000162659 15 6 0.000049362 0.000082001 0.000098706 16 6 0.000056280 -0.000018844 -0.000000118 17 6 0.000059299 -0.000072068 -0.000044438 18 6 -0.000346909 -0.000204536 0.000575152 19 8 0.000062596 0.000062588 -0.000175894 20 6 -0.000038375 -0.000006122 -0.000061005 21 7 -0.000261816 0.000098429 -0.000034391 22 6 0.000080176 0.000036029 -0.000220422 23 1 0.000005354 -0.000004448 -0.000000137 24 1 -0.000026882 -0.000004876 0.000016440 25 1 -0.000026386 -0.000003347 0.000017646 26 1 0.000006124 0.000002106 -0.000003628 27 1 0.000038336 0.000007192 -0.000029058 28 1 0.000034403 0.000006821 -0.000031577 29 1 0.000003530 0.000010474 0.000014250 30 1 0.000002495 0.000018970 0.000020567 31 1 0.000001935 0.000009918 0.000011207 32 1 0.000005069 -0.000004617 -0.000003343 33 1 0.000005922 -0.000012364 -0.000009192 34 1 -0.000055012 -0.000019310 0.000049863 35 1 -0.000000738 -0.000014742 0.000077212 36 1 -0.000052809 -0.000023481 0.000063589 37 1 -0.000000686 0.000025798 -0.000016977 38 1 0.000009298 -0.000014883 -0.000004093 39 1 0.000018876 -0.000002536 -0.000042291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000575152 RMS 0.000103316 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000084 Magnitude of corrector gradient = 0.0011146195 Magnitude of analytic gradient = 0.0011175334 Magnitude of difference = 0.0000170881 Angle between gradients (degrees)= 0.8644 Pt 28 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.906963 -1.383254 -0.648816 2 16 0 1.091370 0.001268 -1.502391 3 7 0 -0.453179 -0.159505 -1.181075 4 6 0 -0.885475 -0.570717 0.141824 5 6 0 -2.396531 -0.715163 0.213648 6 13 0 1.322402 2.555427 0.377321 7 8 0 1.798893 1.198023 -0.710277 8 6 0 1.686362 -2.647848 -1.184665 9 6 0 2.213318 -3.760262 -0.543001 10 6 0 2.939830 -3.605819 0.633190 11 6 0 3.151031 -2.338155 1.161140 12 6 0 2.640513 -1.216543 0.516590 13 6 0 -2.962329 -1.629775 1.095546 14 6 0 -4.343056 -1.761873 1.171849 15 6 0 -5.159566 -0.977362 0.366872 16 6 0 -4.592898 -0.064595 -0.515428 17 6 0 -3.212847 0.067511 -0.595861 18 6 0 2.860590 3.222509 1.347377 19 8 0 0.116600 3.603764 -0.233836 20 6 0 -0.413513 0.468083 1.088595 21 7 0 0.117338 1.350621 1.609268 22 6 0 -1.161246 3.399366 -0.755938 23 1 0 -0.419708 -1.510719 0.477297 24 1 0 1.104751 -2.760703 -2.093574 25 1 0 2.054751 -4.747619 -0.960584 26 1 0 3.347376 -4.475998 1.134617 27 1 0 3.719955 -2.217345 2.075670 28 1 0 2.817137 -0.220208 0.901666 29 1 0 -2.323999 -2.248784 1.718728 30 1 0 -4.779145 -2.481085 1.855441 31 1 0 -6.237025 -1.081789 0.424096 32 1 0 -5.227922 0.544468 -1.148394 33 1 0 -2.752521 0.755510 -1.293844 34 1 0 2.567819 3.930615 2.127948 35 1 0 3.545520 3.745998 0.672765 36 1 0 3.429510 2.418270 1.824502 37 1 0 -1.814864 2.869000 -0.046462 38 1 0 -1.138724 2.811925 -1.684205 39 1 0 -1.628530 4.365138 -0.974986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819528 0.000000 3 N 2.711297 1.585788 0.000000 4 C 3.013808 2.634108 1.451220 0.000000 5 C 4.439623 3.952660 2.455734 1.519643 0.000000 6 Al 4.111919 3.179689 3.598908 3.834443 4.955200 7 O 2.584269 1.600080 2.671396 3.325710 4.702712 8 C 1.391041 2.733639 3.281691 3.562076 4.728695 9 C 2.399003 4.040829 4.525792 4.499411 5.576365 10 C 2.765891 4.581331 5.165380 4.907774 6.083474 11 C 2.394887 4.099939 4.819006 4.522856 5.857242 12 C 1.387105 2.821204 3.683792 3.604182 5.070992 13 C 5.178183 5.083509 3.693310 2.518832 1.390822 14 C 6.520806 6.308186 4.820268 3.799299 2.408881 15 C 7.150679 6.597429 5.021466 4.299287 2.779675 16 C 6.633615 5.769691 4.193968 3.799095 2.403917 17 C 5.321651 4.399144 2.830156 2.523524 1.390776 18 C 5.109525 4.650560 5.367695 5.465796 6.665427 19 O 5.314880 3.941748 3.922257 4.309474 5.016891 20 C 3.439573 3.032458 2.355174 1.482643 2.469406 21 N 3.971873 3.528727 3.223660 2.617358 3.540445 22 C 5.683206 4.144700 3.653445 4.079655 4.404018 23 H 2.588006 2.913525 2.139415 1.101401 2.147149 24 H 2.151333 2.824564 3.166391 3.708644 4.665456 25 H 3.382010 4.875817 5.233462 5.225585 6.119921 26 H 3.849738 5.664740 6.199899 5.844132 6.927086 27 H 3.377199 4.963287 5.679449 5.259384 6.567729 28 H 2.141282 2.967627 3.877687 3.795991 5.282109 29 H 4.924982 5.206063 4.034094 2.715122 2.150004 30 H 7.223612 7.204170 5.772707 4.663331 3.389810 31 H 8.219888 7.654394 6.072896 5.383304 3.863690 32 H 7.407582 6.352467 4.826471 4.665314 3.385057 33 H 5.167317 3.922738 2.477286 2.702940 2.135917 34 H 6.031944 5.549687 6.066724 6.010983 7.063467 35 H 5.544428 4.977666 5.888911 6.208836 7.444509 36 H 4.784040 4.730434 5.545601 5.512218 6.808524 37 H 5.683001 4.334722 3.509043 3.568035 3.640360 38 H 5.286565 3.592516 3.090713 3.852374 4.198128 39 H 6.756486 5.169078 4.679350 5.114886 5.273721 6 7 8 9 10 6 Al 0.000000 7 O 1.803457 0.000000 8 C 5.444844 3.876652 0.000000 9 C 6.444272 4.978385 1.388121 0.000000 10 C 6.375147 5.116986 2.406967 1.391078 0.000000 11 C 5.282556 4.223155 2.782798 2.409521 1.389356 12 C 3.998070 2.836134 2.419361 2.788501 2.410773 13 C 6.032469 5.824661 5.276946 5.831906 6.241314 14 C 7.167131 7.072971 6.533910 7.065430 7.531979 15 C 7.382183 7.369715 7.215575 7.932958 8.519386 16 C 6.530872 6.518218 6.822768 7.744887 8.402474 17 C 5.263581 5.138938 5.632238 6.640625 7.270444 18 C 1.937015 3.075660 6.500087 7.263028 6.866033 19 O 1.710696 2.974002 6.515433 7.662942 7.791049 20 C 2.806477 2.943382 4.391607 5.238440 5.296129 21 N 2.102720 2.869007 5.124026 5.928449 5.786664 22 C 2.857450 3.689230 6.697871 7.917910 8.235358 23 H 4.424758 3.697270 2.913882 3.610301 3.962353 24 H 5.866339 4.250512 1.084953 2.152281 3.393667 25 H 7.460617 5.956406 2.143586 1.083694 2.151090 26 H 7.356286 6.164085 3.388239 2.147735 1.083851 27 H 5.604640 4.807985 3.866603 3.392343 2.148768 28 H 3.195828 2.376249 3.394828 3.870871 3.398455 29 H 6.178678 5.897354 4.967085 5.290296 5.543269 30 H 8.048612 7.961741 7.146526 7.502223 7.895663 31 H 8.389068 8.429729 8.235333 8.917275 9.519933 32 H 7.019866 7.070729 7.615742 8.617961 9.333333 33 H 4.757887 4.609961 5.594502 6.753926 7.425464 34 H 2.550862 4.014203 7.417987 8.149185 7.692238 35 H 2.539094 3.384625 6.912871 7.719896 7.376832 36 H 2.559892 3.251618 6.144851 6.727440 6.160248 37 H 3.181252 4.036342 6.632473 7.773025 8.061782 38 H 3.220687 3.490388 6.167639 7.465398 7.949363 39 H 3.716421 4.674175 7.759796 8.998251 9.326966 11 12 13 14 15 11 C 0.000000 12 C 1.390715 0.000000 13 C 6.154615 5.647813 0.000000 14 C 7.516219 7.035409 1.389128 0.000000 15 C 8.458644 7.805181 2.405090 1.389293 0.000000 16 C 8.243082 7.396910 2.775568 2.406258 1.390219 17 C 7.026609 6.094929 2.409232 2.783670 2.410048 18 C 5.571358 4.521485 7.583829 8.761700 9.106218 19 O 6.816167 5.492597 6.215866 7.117201 7.013237 20 C 4.537203 3.534435 3.301140 4.518954 5.013503 21 N 4.796997 3.761740 4.316366 5.456561 5.899895 22 C 7.429002 6.113862 5.653685 6.362285 6.033491 23 H 3.728602 3.074578 2.619414 3.992260 4.771050 24 H 3.867683 3.399404 5.290617 6.429560 6.962454 25 H 3.392501 3.872165 6.254576 7.375221 8.247627 26 H 2.147004 3.391999 6.922058 8.155402 9.230273 27 H 1.083805 2.144185 6.779292 8.126283 9.127072 28 H 2.159748 1.082664 5.952033 7.329262 8.030385 29 H 5.504076 5.211241 1.085814 2.147731 3.388874 30 H 7.961795 7.644796 2.145457 1.083853 2.149823 31 H 9.500384 8.879042 3.387443 2.146805 1.084019 32 H 9.156983 8.233201 3.859470 3.389060 2.148644 33 H 7.102791 6.020920 3.382719 3.866091 3.399219 34 H 6.369641 5.393977 7.909888 9.004373 9.322130 35 H 6.116458 5.046805 8.451614 9.634073 9.908694 36 H 4.810528 3.942716 7.600898 8.849425 9.350253 37 H 7.296087 6.071168 4.781196 5.414889 5.113940 38 H 7.281574 5.945981 5.548086 6.272513 5.893453 39 H 8.505373 7.183640 6.481135 7.036890 6.543020 16 17 18 19 20 16 C 0.000000 17 C 1.388691 0.000000 18 C 8.356409 7.114549 0.000000 19 O 5.976247 4.870458 3.189838 0.000000 20 C 4.508203 3.291522 4.286441 3.444174 0.000000 21 N 5.357564 4.195127 3.331364 2.910960 1.154025 22 C 4.881917 3.916114 4.542067 1.395442 3.543138 23 H 4.526841 3.382913 5.824160 5.191461 2.071082 24 H 6.497903 5.374345 7.121933 6.703842 4.780835 25 H 8.143716 7.146054 8.336606 8.604079 6.123317 26 H 9.232067 8.165448 7.716815 8.808695 6.212112 27 H 8.969484 7.773119 5.555261 7.225184 5.027066 28 H 7.545925 6.219813 3.471721 4.817159 3.308442 29 H 3.861351 3.393022 7.546715 6.634858 3.380591 30 H 3.390447 3.867494 9.547495 8.084478 5.323944 31 H 2.149545 3.392176 10.106732 7.921858 6.062752 32 H 1.083910 2.143201 8.878333 6.225723 5.309284 33 H 2.159974 1.082784 6.676013 4.179476 3.351058 34 H 8.615393 7.467181 1.093810 3.419551 4.685906 35 H 9.064561 7.798474 1.094655 3.549598 5.156703 36 H 8.717736 7.450176 1.094587 4.076460 4.371912 37 H 4.067356 3.178763 4.891587 2.074980 3.002756 38 H 4.644537 3.608086 5.035234 2.075191 3.702425 39 H 5.349880 4.596019 5.181811 2.043153 4.574021 21 22 23 24 25 21 N 0.000000 22 C 3.380286 0.000000 23 H 3.123626 5.116608 0.000000 24 H 5.620409 6.698542 3.239724 0.000000 25 H 6.895378 8.761158 4.320645 2.476691 0.000000 26 H 6.678916 9.269478 4.838994 4.288684 2.476797 27 H 5.091832 7.961882 4.493431 4.951477 4.288826 28 H 3.202674 5.628188 3.510366 4.284605 4.954458 29 H 4.350611 6.275155 2.390025 5.152866 5.709321 30 H 6.222387 7.381612 4.673926 7.091765 7.731061 31 H 6.906459 6.872901 5.833352 7.940975 9.171107 32 H 6.068475 4.984207 5.475910 7.205572 9.004376 33 H 4.125325 3.132327 3.703343 5.280329 7.314736 34 H 3.595867 4.743938 6.423245 8.045840 9.225726 35 H 4.285709 4.931023 6.587436 7.479783 8.776774 36 H 3.486644 5.356889 5.662896 6.897650 7.810034 37 H 2.963161 1.100846 4.626308 6.663961 8.591998 38 H 3.815766 1.098760 4.886136 6.021208 8.238241 39 H 4.337480 1.095012 6.172201 7.713603 9.828993 26 27 28 29 30 26 H 0.000000 27 H 2.475058 0.000000 28 H 4.295016 2.486347 0.000000 29 H 6.120961 6.054566 5.586948 0.000000 30 H 8.398785 8.506042 7.982778 2.469897 0.000000 31 H 10.192459 10.156704 9.107593 4.283658 2.476327 32 H 10.195732 9.903873 8.337293 4.945242 4.287003 33 H 8.394929 7.879368 6.065755 4.276097 4.949823 34 H 8.500915 6.255202 4.335350 7.891915 9.755102 35 H 8.237341 6.128624 4.039026 8.454745 10.463046 36 H 6.929185 4.651491 2.861502 7.409146 9.559636 37 H 9.054980 7.810798 5.647795 5.437539 6.405279 38 H 9.010253 7.939583 5.615104 6.212536 7.334692 39 H 10.362226 9.013427 6.656664 7.175217 8.050370 31 32 33 34 35 31 H 0.000000 32 H 2.477039 0.000000 33 H 4.297529 2.488635 0.000000 34 H 10.273879 9.109006 7.077850 0.000000 35 H 10.911808 9.515235 7.244025 1.762821 0.000000 36 H 10.375618 9.343467 7.120840 1.766856 1.761482 37 H 5.948585 4.273952 2.627166 5.006295 5.479063 38 H 6.752675 4.706378 2.643022 5.433455 5.326344 39 H 7.270810 5.251973 3.794001 5.237017 5.465273 36 37 38 39 36 H 0.000000 37 H 5.586334 0.000000 38 H 5.773626 1.772746 0.000000 39 H 6.100098 1.770680 1.776337 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2879211 0.2202720 0.1471336 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.8684980779 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.8373287018 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46471081 A.U. after 5 cycles Convg = 0.6340D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14494176D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053962 -0.000000485 -0.000087261 2 16 0.000039272 0.000004601 -0.000118205 3 7 0.000029335 -0.000093735 -0.000056143 4 6 0.000047935 -0.000056978 -0.000034159 5 6 0.000047677 -0.000034516 -0.000000734 6 13 -0.000211113 -0.000050659 0.000097732 7 8 -0.000056060 -0.000004412 0.000035123 8 6 -0.000150314 -0.000032779 0.000060639 9 6 -0.000149241 -0.000019472 0.000076256 10 6 0.000073731 0.000025553 -0.000060156 11 6 0.000289652 0.000058553 -0.000220112 12 6 0.000276299 0.000044203 -0.000231836 13 6 0.000040927 0.000077751 0.000114772 14 6 0.000040580 0.000137269 0.000162391 15 6 0.000048715 0.000083343 0.000100989 16 6 0.000056721 -0.000019513 -0.000000096 17 6 0.000056576 -0.000075180 -0.000046484 18 6 -0.000348642 -0.000199195 0.000578835 19 8 0.000066859 0.000061207 -0.000179824 20 6 -0.000039801 -0.000010035 -0.000060349 21 7 -0.000260161 0.000096288 -0.000030634 22 6 0.000082593 0.000037472 -0.000223305 23 1 0.000004730 -0.000002741 -0.000000837 24 1 -0.000028244 -0.000005710 0.000013798 25 1 -0.000026804 -0.000004431 0.000016264 26 1 0.000006137 0.000003426 -0.000004076 27 1 0.000039297 0.000007897 -0.000026770 28 1 0.000033969 0.000006132 -0.000029821 29 1 0.000002866 0.000010111 0.000013207 30 1 0.000002634 0.000018532 0.000021006 31 1 0.000005852 0.000011016 0.000011847 32 1 0.000005235 -0.000004501 -0.000003168 33 1 0.000005382 -0.000012545 -0.000009658 34 1 -0.000050989 -0.000024926 0.000040711 35 1 -0.000005484 -0.000016958 0.000080051 36 1 -0.000052771 -0.000023961 0.000062060 37 1 -0.000003805 0.000022901 -0.000012086 38 1 0.000010740 -0.000016609 -0.000006484 39 1 0.000015751 0.000003084 -0.000043484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578835 RMS 0.000103519 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000034 Magnitude of corrector gradient = 0.0011208131 Magnitude of analytic gradient = 0.0011197330 Magnitude of difference = 0.0000130893 Angle between gradients (degrees)= 0.6672 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000147497 Current lowest Hessian eigenvalue = 0.0000036416 Pt 28 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17194 NET REACTION COORDINATE UP TO THIS POINT = 4.78110 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.908138 -1.383291 -0.650667 2 16 0 1.091679 0.001302 -1.503335 3 7 0 -0.452634 -0.161211 -1.182127 4 6 0 -0.884466 -0.571927 0.141116 5 6 0 -2.395527 -0.715910 0.213639 6 13 0 1.320382 2.554951 0.378274 7 8 0 1.797969 1.197966 -0.709734 8 6 0 1.683159 -2.648529 -1.183364 9 6 0 2.210165 -3.760688 -0.541330 10 6 0 2.941388 -3.605271 0.631885 11 6 0 3.157226 -2.336944 1.156428 12 6 0 2.646413 -1.215604 0.511590 13 6 0 -2.961421 -1.628107 1.097972 14 6 0 -4.342192 -1.758943 1.175323 15 6 0 -5.158521 -0.975564 0.369042 16 6 0 -4.591699 -0.065008 -0.515434 17 6 0 -3.211620 0.065911 -0.596873 18 6 0 2.853107 3.218179 1.359679 19 8 0 0.117663 3.604773 -0.236706 20 6 0 -0.414355 0.467902 1.087337 21 7 0 0.112565 1.352373 1.608704 22 6 0 -1.159460 3.400133 -0.760696 23 1 0 -0.418453 -1.511576 0.477156 24 1 0 1.097728 -2.762049 -2.089764 25 1 0 2.048014 -4.748609 -0.956267 26 1 0 3.348929 -4.475261 1.133640 27 1 0 3.729827 -2.215451 2.068597 28 1 0 2.825670 -0.218613 0.893910 29 1 0 -2.323181 -2.246200 1.722159 30 1 0 -4.778486 -2.476318 1.860722 31 1 0 -6.236014 -1.079081 0.427076 32 1 0 -5.226631 0.543307 -1.149212 33 1 0 -2.751101 0.752322 -1.296283 34 1 0 2.554350 3.924910 2.139292 35 1 0 3.544923 3.742099 0.692441 36 1 0 3.416286 2.411986 1.840482 37 1 0 -1.815684 2.874932 -0.049725 38 1 0 -1.136079 2.807685 -1.685825 39 1 0 -1.624364 4.365680 -0.985988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819545 0.000000 3 N 2.710936 1.585713 0.000000 4 C 3.013946 2.634001 1.451254 0.000000 5 C 4.440040 3.952595 2.455747 1.519637 0.000000 6 Al 4.112654 3.180232 3.599440 3.833401 4.953142 7 O 2.584282 1.600204 2.671279 3.324443 4.701165 8 C 1.391118 2.733831 3.278469 3.557979 4.724649 9 C 2.398998 4.040920 4.522981 4.495628 5.572527 10 C 2.765816 4.581261 5.164452 4.907055 6.083255 11 C 2.394842 4.099783 4.820140 4.525640 5.860860 12 C 1.387087 2.820989 3.685718 3.608141 5.075395 13 C 5.179795 5.084230 3.693866 2.518895 1.390821 14 C 6.522421 6.308774 4.820683 3.799271 2.408787 15 C 7.151484 6.597353 5.021421 4.299118 2.779515 16 C 6.633554 5.768980 4.193518 3.798895 2.403828 17 C 5.321185 4.398208 2.829508 2.523314 1.390749 18 C 5.109598 4.652717 5.367400 5.460701 6.658726 19 O 5.315821 3.941835 3.924499 4.311825 5.018689 20 C 3.441155 3.032727 2.355359 1.482425 2.467753 21 N 3.976518 3.531125 3.224767 2.617406 3.537588 22 C 5.683609 4.143814 3.655185 4.082419 4.406700 23 H 2.588719 2.914042 2.139597 1.101377 2.147405 24 H 2.151450 2.824897 3.160978 3.701696 4.657809 25 H 3.382059 4.876014 5.229577 5.219996 6.113624 26 H 3.849664 5.664665 6.198846 5.843180 6.926608 27 H 3.377194 4.963116 5.681557 5.263845 6.573390 28 H 2.141041 2.966795 3.880786 3.802188 5.288759 29 H 4.927370 5.207335 4.034972 2.715287 2.150035 30 H 7.225837 7.205159 5.773357 4.663383 3.389750 31 H 8.220784 7.654332 6.072850 5.383126 3.863520 32 H 7.407109 6.351395 4.825814 4.665093 3.384988 33 H 5.165866 3.920951 2.475989 2.702605 2.135885 34 H 6.031456 5.550031 6.063841 6.003308 7.053130 35 H 5.545506 4.983312 5.893242 6.207597 7.442583 36 H 4.783771 4.732473 5.543108 5.503458 6.797612 37 H 5.688625 4.338605 3.515453 3.575532 3.646879 38 H 5.282337 3.587756 3.087904 3.850038 4.196415 39 H 6.755862 5.166462 4.680188 5.118376 5.277912 6 7 8 9 10 6 Al 0.000000 7 O 1.803679 0.000000 8 C 5.444862 3.877245 0.000000 9 C 6.443964 4.978606 1.388107 0.000000 10 C 6.374975 5.116486 2.406994 1.391141 0.000000 11 C 5.283007 4.222053 2.782909 2.409638 1.389383 12 C 3.999152 2.834927 2.419504 2.788621 2.410807 13 C 6.029077 5.822910 5.274265 5.829281 6.242561 14 C 7.163079 7.070950 6.531433 7.063092 7.533577 15 C 7.378401 7.367547 7.212306 7.929895 8.520150 16 C 6.528062 6.516189 6.818691 7.741064 8.402214 17 C 5.261680 5.137146 5.627701 6.636392 7.269589 18 C 1.937079 3.078481 6.500316 7.261667 6.862722 19 O 1.710807 2.973198 6.515422 7.662988 7.791830 20 C 2.804969 2.942250 4.389508 5.236567 5.297092 21 N 2.102135 2.870467 5.125390 5.930090 5.790911 22 C 2.856781 3.687617 6.696674 7.917061 8.236013 23 H 4.423795 3.696330 2.909770 3.606308 3.961821 24 H 5.866112 4.251652 1.084978 2.152311 3.393740 25 H 7.460056 5.956934 2.143602 1.083722 2.151177 26 H 7.355914 6.163523 3.388251 2.147771 1.083850 27 H 5.605297 4.806518 3.866738 3.392470 2.148809 28 H 3.197566 2.373719 3.394833 3.871053 3.398750 29 H 6.175161 5.895783 4.965348 5.288505 5.545399 30 H 8.044097 7.959734 7.144855 7.500714 7.898165 31 H 8.384968 8.427465 8.232252 8.914414 9.520939 32 H 7.017357 7.068715 7.611451 8.613933 9.332713 33 H 4.757161 4.608327 5.589382 6.749176 7.423670 34 H 2.549638 4.015630 7.416813 8.146939 7.689324 35 H 2.540985 3.389772 6.915558 7.719818 7.372366 36 H 2.559552 3.255210 6.144606 6.725300 6.155779 37 H 3.181270 4.038108 6.635937 7.776927 8.067674 38 H 3.218474 3.486056 6.162048 7.459942 7.945031 39 H 3.716379 4.671519 7.757434 8.996621 9.327361 11 12 13 14 15 11 C 0.000000 12 C 1.390737 0.000000 13 C 6.159847 5.653478 0.000000 14 C 7.521683 7.041049 1.389111 0.000000 15 C 8.463154 7.809926 2.405078 1.389304 0.000000 16 C 8.246373 7.400603 2.775637 2.406310 1.390215 17 C 7.029224 6.098158 2.409314 2.783696 2.409997 18 C 5.567153 4.518895 7.573884 8.750889 9.096979 19 O 6.817901 5.494594 6.216523 7.117133 7.013169 20 C 4.541820 3.540336 3.298623 4.516025 5.010654 21 N 4.804745 3.770750 4.312018 5.450960 5.894099 22 C 7.431231 6.116242 5.655520 6.363491 6.034527 23 H 3.732040 3.079317 2.620244 3.993038 4.771503 24 H 3.867817 3.399553 5.284333 6.423375 6.955423 25 H 3.392633 3.872313 6.249150 7.369974 8.241751 26 H 2.147014 3.392026 6.923011 8.156805 9.230883 27 H 1.083829 2.144237 6.786744 8.134115 9.133923 28 H 2.160132 1.082724 5.959759 7.336896 8.037149 29 H 5.510277 5.217708 1.085817 2.147756 3.388892 30 H 7.968123 7.651058 2.145454 1.083859 2.149837 31 H 9.505111 8.883879 3.387402 2.146776 1.084009 32 H 9.159743 8.236314 3.859540 3.389108 2.148652 33 H 7.104061 6.022815 3.382770 3.866117 3.399202 34 H 6.367127 5.392845 7.895827 8.988755 9.307890 35 H 6.109040 5.041711 8.446069 9.628147 9.905093 36 H 4.804933 3.939298 7.586094 8.833632 9.336377 37 H 7.303992 6.079299 4.786155 5.418190 5.116273 38 H 7.278604 5.943293 5.545957 6.270519 5.891985 39 H 8.507568 7.185611 6.485067 7.040516 6.546393 16 17 18 19 20 16 C 0.000000 17 C 1.388665 0.000000 18 C 8.349880 7.109558 0.000000 19 O 5.976878 4.872104 3.190698 0.000000 20 C 4.505893 3.289811 4.279544 3.446171 0.000000 21 N 5.352666 4.191630 3.324728 2.911850 1.154018 22 C 4.883402 3.918576 4.542003 1.395524 3.545192 23 H 4.527005 3.382867 5.818293 5.193654 2.071393 24 H 6.490156 5.366243 7.123423 6.703042 4.776290 25 H 8.137336 7.139504 8.335556 8.603663 6.119768 26 H 9.231649 8.164418 7.712714 8.809420 6.212834 27 H 8.974933 7.777727 5.549373 7.227528 5.033637 28 H 7.551636 6.225131 3.468319 4.819738 3.317601 29 H 3.861423 3.393094 7.535568 6.635416 3.378308 30 H 3.390490 3.867528 9.535174 8.084005 5.320921 31 H 2.149521 3.392114 10.096946 7.921383 6.059771 32 H 1.083910 2.143188 8.873086 6.226293 5.307150 33 H 2.159990 1.082780 6.673959 4.181983 3.350063 34 H 8.604245 7.458210 1.093855 3.418377 4.676615 35 H 9.064085 7.799203 1.094673 3.553630 5.152881 36 H 8.707104 7.441365 1.094664 4.076563 4.361249 37 H 4.070183 3.184119 4.888952 2.074960 3.008393 38 H 4.643650 3.607078 5.035594 2.075371 3.699445 39 H 5.353269 4.599870 5.183306 2.043296 4.577715 21 22 23 24 25 21 N 0.000000 22 C 3.380151 0.000000 23 H 3.124833 5.119204 0.000000 24 H 5.619402 6.695805 3.232888 0.000000 25 H 6.895435 8.759459 4.314689 2.476748 0.000000 26 H 6.682893 9.270163 4.838137 4.288745 2.476854 27 H 5.101515 7.965225 4.498484 4.951635 4.288961 28 H 3.215566 5.631545 3.517068 4.284526 4.954671 29 H 4.346890 6.276933 2.391169 5.147763 5.704679 30 H 6.216491 7.382537 4.674919 7.086456 7.726567 31 H 6.900193 6.873541 5.833830 7.934143 9.165380 32 H 6.063638 4.985407 5.475965 7.197745 8.997892 33 H 4.123056 3.135454 3.702913 5.271992 7.308034 34 H 3.586334 4.741066 6.415266 8.045004 9.223275 35 H 4.281519 4.935561 6.584512 7.485545 8.777876 36 H 3.477222 5.355372 5.653160 6.898781 7.808207 37 H 2.964240 1.100884 4.633715 6.665230 8.594671 38 H 3.811950 1.098819 4.883593 6.014565 8.232149 39 H 4.339282 1.095068 6.175528 7.709256 9.826368 26 27 28 29 30 26 H 0.000000 27 H 2.475070 0.000000 28 H 4.295384 2.486916 0.000000 29 H 6.122736 6.062992 5.595334 0.000000 30 H 8.401148 8.514849 7.990941 2.469955 0.000000 31 H 10.193351 10.163854 9.114409 4.283651 2.476288 32 H 10.194983 9.908743 8.342327 4.945315 4.287036 33 H 8.393004 7.882419 6.069599 4.276124 4.949858 34 H 8.497387 6.252262 4.335133 7.876986 9.737752 35 H 8.231530 6.117222 4.030529 8.447170 10.455272 36 H 6.923752 4.643653 2.857425 7.392846 9.542023 37 H 9.060846 7.819974 5.657087 5.442712 6.408111 38 H 9.005886 7.937545 5.613285 6.210097 7.332517 39 H 10.362852 9.017158 6.659772 7.179091 8.053892 31 32 33 34 35 31 H 0.000000 32 H 2.477031 0.000000 33 H 4.297514 2.488688 0.000000 34 H 10.258758 9.099076 7.072220 0.000000 35 H 10.907838 9.516518 7.248014 1.762960 0.000000 36 H 10.361089 9.334359 7.115507 1.766681 1.761745 37 H 5.949864 4.275501 2.633322 4.999145 5.480775 38 H 6.751343 4.706164 2.642830 5.431296 5.333016 39 H 7.273891 5.254856 3.797653 5.236727 5.470603 36 37 38 39 36 H 0.000000 37 H 5.582178 0.000000 38 H 5.771953 1.772909 0.000000 39 H 6.100328 1.770740 1.776384 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2879066 0.2202795 0.1471894 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.8994358966 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.8682715923 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46476897 A.U. after 9 cycles Convg = 0.5009D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14568266D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046664 -0.000008188 -0.000061328 2 16 0.000048051 0.000038469 -0.000076021 3 7 0.000027021 -0.000067584 -0.000061306 4 6 0.000034150 -0.000057460 -0.000043779 5 6 0.000029652 -0.000050098 -0.000011611 6 13 -0.000185869 -0.000046486 0.000127284 7 8 -0.000034345 -0.000003163 0.000062261 8 6 -0.000151607 -0.000003766 0.000069841 9 6 -0.000124146 -0.000011861 0.000089504 10 6 0.000081839 0.000047032 -0.000073411 11 6 0.000282618 0.000038754 -0.000215696 12 6 0.000244004 0.000048401 -0.000226931 13 6 0.000042498 0.000067050 0.000088739 14 6 0.000030950 0.000126669 0.000156208 15 6 0.000038414 0.000084725 0.000109641 16 6 0.000035812 -0.000026013 0.000005243 17 6 0.000042941 -0.000084717 -0.000059654 18 6 -0.000278975 -0.000194922 0.000486381 19 8 0.000064413 0.000038641 -0.000167160 20 6 -0.000028023 0.000003639 -0.000039615 21 7 -0.000262058 0.000030752 -0.000040197 22 6 0.000065374 0.000044923 -0.000232061 23 1 0.000003516 -0.000003426 -0.000002341 24 1 -0.000019532 0.000002144 0.000030257 25 1 -0.000020331 0.000011737 0.000025914 26 1 0.000008746 0.000003292 -0.000004747 27 1 0.000031214 0.000001663 -0.000040531 28 1 0.000026608 -0.000007834 -0.000031211 29 1 0.000003166 0.000010506 0.000010134 30 1 0.000003790 0.000021579 0.000016663 31 1 -0.000001329 0.000010699 0.000013201 32 1 0.000003166 -0.000005984 -0.000001421 33 1 0.000002142 -0.000015402 -0.000009246 34 1 -0.000041474 -0.000020482 0.000027456 35 1 -0.000033014 -0.000037697 0.000099514 36 1 -0.000063893 -0.000003589 0.000034091 37 1 0.000009273 0.000046673 -0.000036826 38 1 0.000003491 0.000003050 0.000018391 39 1 0.000035085 -0.000031725 -0.000035628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486381 RMS 0.000094589 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.908064 -1.383238 -0.650566 2 16 0 1.091719 0.001403 -1.503242 3 7 0 -0.452636 -0.161077 -1.182167 4 6 0 -0.884539 -0.571967 0.140997 5 6 0 -2.395597 -0.716012 0.213494 6 13 0 1.320365 2.554920 0.378389 7 8 0 1.798072 1.197956 -0.709547 8 6 0 1.683052 -2.648447 -1.183240 9 6 0 2.210175 -3.760600 -0.541296 10 6 0 2.941558 -3.605201 0.631793 11 6 0 3.157374 -2.336907 1.156343 12 6 0 2.646420 -1.215574 0.511614 13 6 0 -2.961446 -1.628170 1.097883 14 6 0 -4.342217 -1.758927 1.175386 15 6 0 -5.158594 -0.975519 0.369187 16 6 0 -4.591812 -0.065065 -0.515412 17 6 0 -3.211732 0.065776 -0.597005 18 6 0 2.853210 3.218126 1.359462 19 8 0 0.117697 3.604665 -0.236733 20 6 0 -0.414440 0.467766 1.087333 21 7 0 0.112530 1.352167 1.608735 22 6 0 -1.159399 3.400280 -0.760867 23 1 0 -0.418512 -1.511640 0.476947 24 1 0 1.097518 -2.761940 -2.089554 25 1 0 2.048003 -4.748503 -0.956207 26 1 0 3.349225 -4.475184 1.133457 27 1 0 3.730089 -2.215434 2.068421 28 1 0 2.825656 -0.218617 0.893971 29 1 0 -2.323171 -2.246249 1.722045 30 1 0 -4.778475 -2.476242 1.860860 31 1 0 -6.236090 -1.078951 0.427362 32 1 0 -5.226777 0.543246 -1.149158 33 1 0 -2.751251 0.752142 -1.296481 34 1 0 2.554795 3.924962 2.139062 35 1 0 3.544776 3.741895 0.691999 36 1 0 3.416433 2.411907 1.840044 37 1 0 -1.815862 2.875412 -0.049923 38 1 0 -1.136075 2.807726 -1.685882 39 1 0 -1.623997 4.365884 -0.986349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819534 0.000000 3 N 2.710938 1.585724 0.000000 4 C 3.013862 2.633984 1.451253 0.000000 5 C 4.439965 3.952624 2.455792 1.519638 0.000000 6 Al 4.112569 3.180136 3.599376 3.833456 4.953238 7 O 2.584209 1.600195 2.671334 3.324523 4.701291 8 C 1.391089 2.733822 3.278442 3.557794 4.724463 9 C 2.398971 4.040909 4.523035 4.495571 5.572464 10 C 2.765805 4.581252 5.164591 4.907179 6.083388 11 C 2.394824 4.099758 4.820274 4.525815 5.861036 12 C 1.387063 2.820953 3.685785 3.608221 5.075468 13 C 5.179690 5.084240 3.693929 2.518876 1.390813 14 C 6.522366 6.308840 4.820790 3.799259 2.408783 15 C 7.151488 6.597482 5.021558 4.299124 2.779521 16 C 6.633569 5.769120 4.193632 3.798907 2.403829 17 C 5.321167 4.398306 2.829573 2.523329 1.390747 18 C 5.109409 4.652444 5.367262 5.460790 6.658878 19 O 5.315623 3.941607 3.924275 4.311776 5.018725 20 C 3.441008 3.032670 2.355320 1.482427 2.467774 21 N 3.976282 3.530974 3.224663 2.617383 3.537621 22 C 5.683620 4.143793 3.655170 4.082604 4.406974 23 H 2.588577 2.913974 2.139590 1.101375 2.147392 24 H 2.151392 2.824864 3.160825 3.701336 4.657434 25 H 3.382013 4.875996 5.229602 5.219876 6.113490 26 H 3.849652 5.664657 6.199015 5.843358 6.926809 27 H 3.377162 4.963078 5.681716 5.264099 6.573664 28 H 2.141007 2.966745 3.880832 3.802285 5.288849 29 H 4.927213 5.207292 4.035008 2.715252 2.150023 30 H 7.225768 7.205212 5.773464 4.663360 3.389739 31 H 8.220813 7.654487 6.073007 5.383134 3.863528 32 H 7.407152 6.351564 4.825928 4.665108 3.384986 33 H 5.165875 3.921068 2.476018 2.702632 2.135881 34 H 6.031357 5.549890 6.063902 6.003636 7.053568 35 H 5.545115 4.982756 5.892792 6.207403 7.442442 36 H 4.783455 4.732060 5.542897 5.503511 6.797738 37 H 5.688980 4.338904 3.515768 3.576064 3.647438 38 H 5.282313 3.587739 3.087815 3.850076 4.196517 39 H 6.755783 5.166332 4.680150 5.118602 5.278320 6 7 8 9 10 6 Al 0.000000 7 O 1.803652 0.000000 8 C 5.444746 3.877168 0.000000 9 C 6.443863 4.978495 1.388105 0.000000 10 C 6.374917 5.116353 2.406982 1.391117 0.000000 11 C 5.282972 4.221908 2.782864 2.409577 1.389351 12 C 3.999100 2.834794 2.419449 2.788563 2.410781 13 C 6.029081 5.822954 5.274073 5.829222 6.242703 14 C 7.163052 7.071016 6.531327 7.063111 7.533764 15 C 7.378414 7.367690 7.212270 7.929969 8.520367 16 C 6.528172 6.516404 6.818635 7.741103 8.402399 17 C 5.261857 5.137376 5.627574 6.636364 7.269731 18 C 1.936997 3.078182 6.500099 7.261473 6.862587 19 O 1.710775 2.973123 6.515185 7.662790 7.791707 20 C 2.805060 2.942306 4.389278 5.236422 5.297103 21 N 2.102197 2.870412 5.125093 5.929851 5.790795 22 C 2.856881 3.687750 6.696643 7.917098 8.236147 23 H 4.423836 3.696339 2.909489 3.606194 3.961950 24 H 5.865953 4.251584 1.084958 2.152308 3.393715 25 H 7.459933 5.956818 2.143588 1.083699 2.151122 26 H 7.355866 6.163380 3.388242 2.147757 1.083849 27 H 5.605288 4.806353 3.866674 3.392389 2.148752 28 H 3.197535 2.373579 3.394764 3.870975 3.398694 29 H 6.175111 5.895747 4.965106 5.288403 5.545519 30 H 8.044014 7.959754 7.144756 7.500744 7.898358 31 H 8.384952 8.427611 8.232264 8.914535 9.521185 32 H 7.017500 7.068975 7.611426 8.613991 9.332904 33 H 4.757442 4.608641 5.589264 6.749140 7.423796 34 H 2.549666 4.015441 7.416693 8.146836 7.689265 35 H 2.540721 3.389238 6.915130 7.719431 7.372064 36 H 2.559373 3.254718 6.144270 6.725004 6.155564 37 H 3.181523 4.038500 6.636251 7.777344 8.068217 38 H 3.218574 3.486231 6.161976 7.459917 7.945082 39 H 3.716365 4.671503 7.757331 8.996593 9.327426 11 12 13 14 15 11 C 0.000000 12 C 1.390733 0.000000 13 C 6.160006 5.653504 0.000000 14 C 7.521854 7.041084 1.389112 0.000000 15 C 8.463351 7.810003 2.405080 1.389301 0.000000 16 C 8.246569 7.400706 2.775628 2.406297 1.390210 17 C 7.029411 6.098265 2.409303 2.783686 2.409999 18 C 5.567061 4.518772 7.573984 8.750949 9.097049 19 O 6.817813 5.494467 6.216501 7.117094 7.013164 20 C 4.541895 3.540332 3.298530 4.515899 5.010569 21 N 4.804685 3.770619 4.311926 5.450822 5.894009 22 C 7.431389 6.116337 5.655761 6.363711 6.034749 23 H 3.732239 3.079394 2.620239 3.993047 4.771521 24 H 3.867752 3.399473 5.283973 6.423128 6.955260 25 H 3.392546 3.872233 6.249027 7.369950 8.241791 26 H 2.146988 3.392003 6.923244 8.157088 9.231183 27 H 1.083811 2.144227 6.787007 8.134374 9.134192 28 H 2.160099 1.082703 5.959778 7.336903 8.037197 29 H 5.510409 5.217688 1.085815 2.147758 3.388894 30 H 7.968278 7.651066 2.145450 1.083853 2.149825 31 H 9.505316 8.883960 3.387408 2.146780 1.084011 32 H 9.159946 8.236434 3.859530 3.389093 2.148643 33 H 7.104253 6.022953 3.382757 3.866105 3.399200 34 H 6.367091 5.392781 7.896216 8.989106 9.308250 35 H 6.108808 5.041437 8.445902 9.627947 9.904890 36 H 4.804769 3.939070 7.586196 8.833701 9.336443 37 H 7.304548 6.079757 4.786655 5.418574 5.116559 38 H 7.278680 5.943332 5.546034 6.270607 5.892105 39 H 8.507646 7.185613 6.485482 7.040961 6.546865 16 17 18 19 20 16 C 0.000000 17 C 1.388667 0.000000 18 C 8.350020 7.109753 0.000000 19 O 5.976960 4.872230 3.190656 0.000000 20 C 4.505900 3.289899 4.279728 3.446223 0.000000 21 N 5.352698 4.191755 3.324946 2.911963 1.154002 22 C 4.883679 3.918908 4.542026 1.395515 3.545482 23 H 4.527006 3.382852 5.818392 5.193596 2.071385 24 H 6.489956 5.365939 7.123156 6.702734 4.775942 25 H 8.137323 7.139406 8.335338 8.603438 6.119571 26 H 9.231900 8.164617 7.712595 8.809322 6.212894 27 H 8.975206 7.778001 5.549334 7.227494 5.033808 28 H 7.551739 6.225266 3.468234 4.819649 3.317639 29 H 3.861413 3.393080 7.535634 6.635348 3.378164 30 H 3.390470 3.867511 9.535189 8.083924 5.320745 31 H 2.149520 3.392119 10.096982 7.921356 6.059662 32 H 1.083908 2.143189 8.873238 6.226412 5.307182 33 H 2.159991 1.082778 6.674211 4.182202 3.350242 34 H 8.604680 7.458700 1.093821 3.418543 4.677039 35 H 9.063931 7.799089 1.094580 3.553343 5.152825 36 H 8.707212 7.441513 1.094608 4.076437 4.361404 37 H 4.070501 3.184620 4.889177 2.074936 3.009002 38 H 4.643818 3.607256 5.035567 2.075352 3.699579 39 H 5.353785 4.600372 5.183200 2.043251 4.578046 21 22 23 24 25 21 N 0.000000 22 C 3.380471 0.000000 23 H 3.124795 5.119380 0.000000 24 H 5.619022 6.695673 3.232417 0.000000 25 H 6.895155 8.759466 4.314500 2.476758 0.000000 26 H 6.682821 9.270334 4.838330 4.288728 2.476808 27 H 5.101551 7.965438 4.498779 4.951551 4.288850 28 H 3.215478 5.631657 3.517164 4.284433 4.954571 29 H 4.346731 6.277142 2.391160 5.147362 5.704513 30 H 6.216285 7.382728 4.674927 7.086232 7.726567 31 H 6.900069 6.873731 5.833857 7.934048 9.165482 32 H 6.063706 4.985678 5.475964 7.197590 8.997903 33 H 4.123293 3.135843 3.702894 5.271693 7.307922 34 H 3.586806 4.741319 6.415592 8.044843 9.223151 35 H 4.281533 4.935259 6.584341 7.485050 8.777459 36 H 3.477403 5.355358 5.653235 6.898391 7.807887 37 H 2.964813 1.100850 4.634264 6.665404 8.595050 38 H 3.812108 1.098780 4.883610 6.014404 8.232094 39 H 4.339640 1.095027 6.175736 7.709058 9.826319 26 27 28 29 30 26 H 0.000000 27 H 2.475013 0.000000 28 H 4.295328 2.486888 0.000000 29 H 6.122962 6.063241 5.595303 0.000000 30 H 8.401451 8.515090 7.990904 2.469956 0.000000 31 H 10.193686 10.164123 9.114446 4.283658 2.476284 32 H 10.195233 9.909016 8.342451 4.945303 4.287014 33 H 8.393172 7.882692 6.069789 4.276108 4.949838 34 H 8.497341 6.252261 4.335074 7.877328 9.738051 35 H 8.231253 6.117079 4.030333 8.446992 10.455045 36 H 6.923570 4.643579 2.857225 7.392929 9.542062 37 H 9.061444 7.820592 5.657529 5.443220 6.408460 38 H 9.005962 7.937662 5.613350 6.210139 7.332583 39 H 10.362963 9.017295 6.659779 7.179453 8.054317 31 32 33 34 35 31 H 0.000000 32 H 2.477024 0.000000 33 H 4.297515 2.488689 0.000000 34 H 10.259079 9.099520 7.072755 0.000000 35 H 10.907609 9.516374 7.247940 1.762829 0.000000 36 H 10.361127 9.334469 7.115682 1.766682 1.761632 37 H 5.950059 4.275706 2.633844 4.999585 5.480664 38 H 6.751460 4.706356 2.643076 5.431476 5.332668 39 H 7.274353 5.255388 3.798159 5.236879 5.470140 36 37 38 39 36 H 0.000000 37 H 5.582447 0.000000 38 H 5.771841 1.772866 0.000000 39 H 6.100201 1.770654 1.776308 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2879169 0.2202743 0.1471878 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.9065027432 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.8753394232 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46476910 A.U. after 6 cycles Convg = 0.4343D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14567518D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044435 0.000003325 -0.000067417 2 16 0.000046051 0.000030859 -0.000082739 3 7 0.000027872 -0.000069387 -0.000061108 4 6 0.000033970 -0.000057325 -0.000043107 5 6 0.000034259 -0.000043266 -0.000014790 6 13 -0.000202715 -0.000055605 0.000118450 7 8 -0.000040048 -0.000004515 0.000057040 8 6 -0.000149935 -0.000019962 0.000067461 9 6 -0.000132518 -0.000011029 0.000077315 10 6 0.000084032 0.000030746 -0.000068002 11 6 0.000284476 0.000055156 -0.000210081 12 6 0.000255138 0.000044686 -0.000214459 13 6 0.000037804 0.000066490 0.000095225 14 6 0.000033617 0.000126872 0.000156858 15 6 0.000036895 0.000081138 0.000107269 16 6 0.000038078 -0.000023862 0.000001726 17 6 0.000041554 -0.000081962 -0.000057523 18 6 -0.000313474 -0.000198695 0.000501498 19 8 0.000061544 0.000045736 -0.000164767 20 6 -0.000044110 -0.000021710 -0.000054790 21 7 -0.000245282 0.000065128 -0.000025981 22 6 0.000076802 0.000048014 -0.000221016 23 1 0.000004110 -0.000004528 -0.000002149 24 1 -0.000025652 -0.000003246 0.000018290 25 1 -0.000023782 -0.000001529 0.000017178 26 1 0.000008452 0.000002249 -0.000004903 27 1 0.000036545 0.000006352 -0.000029128 28 1 0.000030639 0.000005988 -0.000027973 29 1 0.000003100 0.000008954 0.000011077 30 1 0.000002422 0.000017993 0.000019580 31 1 0.000000601 0.000010417 0.000013228 32 1 0.000002917 -0.000004749 -0.000002376 33 1 0.000003542 -0.000013164 -0.000010406 34 1 -0.000048039 -0.000014309 0.000046791 35 1 0.000008410 -0.000010545 0.000061371 36 1 -0.000044944 -0.000024081 0.000056038 37 1 0.000001197 0.000033225 -0.000022223 38 1 0.000007753 -0.000012437 0.000000519 39 1 0.000024282 -0.000007422 -0.000041974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000501498 RMS 0.000095599 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000177 Magnitude of corrector gradient = 0.0010343031 Magnitude of analytic gradient = 0.0010340602 Magnitude of difference = 0.0000324552 Angle between gradients (degrees)= 1.7981 Pt 29 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.908018 -1.383203 -0.650495 2 16 0 1.091744 0.001463 -1.503182 3 7 0 -0.452640 -0.160983 -1.182196 4 6 0 -0.884595 -0.571995 0.140913 5 6 0 -2.395651 -0.716074 0.213389 6 13 0 1.320350 2.554898 0.378462 7 8 0 1.798128 1.197949 -0.709430 8 6 0 1.682983 -2.648406 -1.183164 9 6 0 2.210187 -3.760555 -0.541283 10 6 0 2.941678 -3.605162 0.631735 11 6 0 3.157482 -2.336876 1.156303 12 6 0 2.646438 -1.215545 0.511644 13 6 0 -2.961470 -1.628213 1.097820 14 6 0 -4.342239 -1.758925 1.175425 15 6 0 -5.158651 -0.975499 0.369277 16 6 0 -4.591899 -0.065104 -0.515402 17 6 0 -3.211818 0.065693 -0.597097 18 6 0 2.853324 3.218111 1.359301 19 8 0 0.117710 3.604613 -0.236728 20 6 0 -0.414497 0.467672 1.087332 21 7 0 0.112510 1.352041 1.608752 22 6 0 -1.159358 3.400374 -0.760974 23 1 0 -0.418563 -1.511689 0.476797 24 1 0 1.097386 -2.761891 -2.089435 25 1 0 2.048009 -4.748454 -0.956199 26 1 0 3.349426 -4.475143 1.133336 27 1 0 3.730258 -2.215408 2.068341 28 1 0 2.825666 -0.218592 0.894011 29 1 0 -2.323171 -2.246297 1.721952 30 1 0 -4.778471 -2.476215 1.860941 31 1 0 -6.236148 -1.078880 0.427546 32 1 0 -5.226891 0.543207 -1.149122 33 1 0 -2.751365 0.752039 -1.296611 34 1 0 2.555092 3.925037 2.138897 35 1 0 3.544862 3.741768 0.691696 36 1 0 3.416563 2.411884 1.839862 37 1 0 -1.816003 2.875787 -0.049996 38 1 0 -1.136046 2.807627 -1.685867 39 1 0 -1.623740 4.366025 -0.986702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819527 0.000000 3 N 2.710947 1.585731 0.000000 4 C 3.013813 2.633974 1.451252 0.000000 5 C 4.439924 3.952645 2.455825 1.519639 0.000000 6 Al 4.112511 3.180075 3.599327 3.833493 4.953299 7 O 2.584162 1.600187 2.671359 3.324573 4.701368 8 C 1.391084 2.733821 3.278438 3.557684 4.724354 9 C 2.398966 4.040909 4.523089 4.495551 5.572445 10 C 2.765803 4.581252 5.164698 4.907277 6.083495 11 C 2.394821 4.099751 4.820380 4.525947 5.861174 12 C 1.387061 2.820941 3.685848 3.608295 5.075538 13 C 5.179628 5.084250 3.693976 2.518864 1.390814 14 C 6.522336 6.308889 4.820869 3.799253 2.408787 15 C 7.151501 6.597575 5.021657 4.299130 2.779527 16 C 6.633593 5.769224 4.193718 3.798920 2.403831 17 C 5.321172 4.398382 2.829627 2.523346 1.390747 18 C 5.109303 4.652289 5.367204 5.460898 6.659029 19 O 5.315517 3.941490 3.924146 4.311761 5.018758 20 C 3.440909 3.032635 2.355296 1.482433 2.467793 21 N 3.976129 3.530877 3.224597 2.617381 3.537656 22 C 5.683627 4.143783 3.655153 4.082722 4.407148 23 H 2.588489 2.913927 2.139585 1.101375 2.147385 24 H 2.151384 2.824863 3.160757 3.701128 4.657218 25 H 3.382007 4.875997 5.229647 5.219830 6.113439 26 H 3.849650 5.664659 6.199143 5.843492 6.926963 27 H 3.377158 4.963069 5.681838 5.264281 6.573858 28 H 2.141003 2.966723 3.880882 3.802379 5.288940 29 H 4.927109 5.207261 4.035034 2.715230 2.150022 30 H 7.225726 7.205251 5.773543 4.663349 3.389742 31 H 8.220841 7.654597 6.073119 5.383141 3.863535 32 H 7.407200 6.351692 4.826018 4.665126 3.384988 33 H 5.165905 3.921164 2.476053 2.702661 2.135882 34 H 6.031320 5.549825 6.063964 6.003889 7.053889 35 H 5.544913 4.982485 5.892619 6.207415 7.442502 36 H 4.783332 4.731898 5.542852 5.503628 6.797895 37 H 5.689281 4.339179 3.516049 3.576474 3.647853 38 H 5.282175 3.587615 3.087616 3.849961 4.196457 39 H 6.755736 5.166237 4.680117 5.118778 5.278617 6 7 8 9 10 6 Al 0.000000 7 O 1.803633 0.000000 8 C 5.444680 3.877128 0.000000 9 C 6.443810 4.978436 1.388104 0.000000 10 C 6.374887 5.116278 2.406980 1.391114 0.000000 11 C 5.282948 4.221823 2.782858 2.409570 1.389349 12 C 3.999061 2.834714 2.419444 2.788556 2.410779 13 C 6.029086 5.822981 5.273956 5.829200 6.242813 14 C 7.163039 7.071060 6.531265 7.063137 7.533899 15 C 7.378430 7.367785 7.212256 7.930033 8.520524 16 C 6.528253 6.516548 6.818614 7.741150 8.402542 17 C 5.261977 5.137527 5.627511 6.636371 7.269849 18 C 1.936984 3.078009 6.499988 7.261380 6.862522 19 O 1.710761 2.973094 6.515064 7.662697 7.791655 20 C 2.805120 2.942340 4.389136 5.236341 5.297118 21 N 2.102226 2.870369 5.124915 5.929717 5.790735 22 C 2.856939 3.687826 6.696632 7.917134 8.236242 23 H 4.423869 3.696348 2.909310 3.606135 3.962051 24 H 5.865874 4.251562 1.084956 2.152308 3.393713 25 H 7.459877 5.956764 2.143586 1.083698 2.151115 26 H 7.355846 6.163302 3.388241 2.147755 1.083850 27 H 5.605281 4.806261 3.866666 3.392379 2.148747 28 H 3.197502 2.373488 3.394757 3.870967 3.398691 29 H 6.175086 5.895724 4.964943 5.288341 5.545604 30 H 8.043970 7.959770 7.144691 7.500770 7.898491 31 H 8.384951 8.427707 8.232279 8.914627 9.521359 32 H 7.017605 7.069152 7.611432 8.614056 9.333056 33 H 4.757629 4.608851 5.589216 6.749150 7.423911 34 H 2.549706 4.015342 7.416657 8.146818 7.689270 35 H 2.540714 3.388990 6.914913 7.719226 7.371893 36 H 2.559346 3.254514 6.144145 6.724894 6.155479 37 H 3.181706 4.038804 6.636540 7.777699 8.068641 38 H 3.218572 3.486240 6.161812 7.459783 7.944997 39 H 3.716385 4.671484 7.757270 8.996593 9.327496 11 12 13 14 15 11 C 0.000000 12 C 1.390731 0.000000 13 C 6.160129 5.653541 0.000000 14 C 7.521982 7.041128 1.389112 0.000000 15 C 8.463499 7.810077 2.405081 1.389301 0.000000 16 C 8.246723 7.400802 2.775625 2.406295 1.390209 17 C 7.029561 6.098364 2.409301 2.783687 2.410003 18 C 5.567011 4.518698 7.574105 8.751047 9.097156 19 O 6.817774 5.494402 6.216497 7.117082 7.013177 20 C 4.541947 3.540334 3.298472 4.515823 5.010523 21 N 4.804651 3.770535 4.311881 5.450750 5.893970 22 C 7.431494 6.116401 5.655918 6.363862 6.034904 23 H 3.732393 3.079472 2.620233 3.993050 4.771530 24 H 3.867744 3.399464 5.283761 6.422989 6.955175 25 H 3.392536 3.872225 6.248981 7.369965 8.241846 26 H 2.146988 3.392001 6.923415 8.157287 9.231396 27 H 1.083809 2.144225 6.787189 8.134549 9.134380 28 H 2.160098 1.082702 5.959825 7.336940 8.037261 29 H 5.510510 5.217693 1.085815 2.147757 3.388894 30 H 7.968392 7.651089 2.145450 1.083852 2.149825 31 H 9.505467 8.884035 3.387410 2.146782 1.084012 32 H 9.160107 8.236544 3.859526 3.389091 2.148641 33 H 7.104411 6.023077 3.382757 3.866107 3.399205 34 H 6.367097 5.392762 7.896511 8.989375 9.308524 35 H 6.108670 5.041284 8.445945 9.627979 9.904933 36 H 4.804696 3.938972 7.586324 8.833806 9.336556 37 H 7.304968 6.080116 4.787023 5.418863 5.116785 38 H 7.278614 5.943244 5.545968 6.270571 5.892114 39 H 8.507727 7.185637 6.485803 7.041309 6.547224 16 17 18 19 20 16 C 0.000000 17 C 1.388671 0.000000 18 C 8.350172 7.109935 0.000000 19 O 5.977031 4.872328 3.190655 0.000000 20 C 4.505918 3.289968 4.279899 3.446270 0.000000 21 N 5.352737 4.191851 3.325132 2.912027 1.154003 22 C 4.883870 3.919126 4.542071 1.395511 3.545673 23 H 4.527008 3.382847 5.818511 5.193578 2.071386 24 H 6.489854 5.365775 7.123028 6.702586 4.775743 25 H 8.137348 7.139379 8.335241 8.603338 6.119471 26 H 9.232087 8.164773 7.712545 8.809287 6.212943 27 H 8.975402 7.778200 5.549314 7.227482 5.033914 28 H 7.551839 6.225386 3.468168 4.819595 3.317678 29 H 3.861409 3.393078 7.535740 6.635320 3.378078 30 H 3.390468 3.867512 9.535266 8.083890 5.320641 31 H 2.149522 3.392125 10.097069 7.921356 6.059601 32 H 1.083909 2.143192 8.873397 6.226510 5.307218 33 H 2.159994 1.082778 6.674423 4.182359 3.350374 34 H 8.604999 7.459051 1.093826 3.418640 4.677351 35 H 9.064008 7.799182 1.094595 3.553330 5.152936 36 H 8.707365 7.441694 1.094614 4.076428 4.361569 37 H 4.070755 3.185003 4.889368 2.074922 3.009443 38 H 4.643867 3.607278 5.035535 2.075354 3.699548 39 H 5.354157 4.600721 5.183197 2.043246 4.578322 21 22 23 24 25 21 N 0.000000 22 C 3.380668 0.000000 23 H 3.124790 5.119494 0.000000 24 H 5.618808 6.695612 3.232128 0.000000 25 H 6.895010 8.759493 4.314406 2.476760 0.000000 26 H 6.682793 9.270455 4.838475 4.288726 2.476801 27 H 5.101570 7.965575 4.498994 4.951542 4.288838 28 H 3.215425 5.631724 3.517270 4.284422 4.954561 29 H 4.346653 6.277283 2.391149 5.147109 5.704428 30 H 6.216176 7.382867 4.674930 7.086098 7.726589 31 H 6.900006 6.873870 5.833871 7.934005 9.165575 32 H 6.063768 4.985869 5.475968 7.197523 8.997947 33 H 4.123460 3.136092 3.702892 5.271542 7.307893 34 H 3.587139 4.741483 6.415854 8.044793 9.223134 35 H 4.281685 4.935229 6.584355 7.484812 8.777244 36 H 3.477563 5.355420 5.653367 6.898254 7.807774 37 H 2.965199 1.100847 4.634684 6.665625 8.595396 38 H 3.812103 1.098781 4.883481 6.014201 8.231949 39 H 4.339935 1.095027 6.175905 7.708938 9.826311 26 27 28 29 30 26 H 0.000000 27 H 2.475009 0.000000 28 H 4.295326 2.486888 0.000000 29 H 6.123119 6.063411 5.595319 0.000000 30 H 8.401657 8.515252 7.990915 2.469955 0.000000 31 H 10.193918 10.164308 9.114503 4.283659 2.476285 32 H 10.195424 9.909215 8.342566 4.945299 4.287012 33 H 8.393315 7.882899 6.069945 4.276107 4.949840 34 H 8.497361 6.252284 4.335045 7.877604 9.738297 35 H 8.231092 6.116983 4.030215 8.447021 10.455062 36 H 6.923499 4.643537 2.857131 7.393044 9.542146 37 H 9.061904 7.821037 5.657864 5.443598 6.408730 38 H 9.005893 7.937624 5.613282 6.210044 7.332537 39 H 10.363069 9.017419 6.659805 7.179750 8.054666 31 32 33 34 35 31 H 0.000000 32 H 2.477024 0.000000 33 H 4.297522 2.488692 0.000000 34 H 10.259327 9.099841 7.073127 0.000000 35 H 10.907638 9.516462 7.248057 1.762845 0.000000 36 H 10.361221 9.334628 7.115890 1.766688 1.761630 37 H 5.950220 4.275882 2.634247 4.999865 5.480775 38 H 6.751481 4.706454 2.643146 5.431567 5.332571 39 H 7.274709 5.255760 3.798484 5.237029 5.470023 36 37 38 39 36 H 0.000000 37 H 5.582698 0.000000 38 H 5.771796 1.772868 0.000000 39 H 6.100228 1.770647 1.776311 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2879224 0.2202696 0.1471859 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.9048153334 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.8736526449 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46476910 A.U. after 5 cycles Convg = 0.5787D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14566676D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045508 0.000002638 -0.000068981 2 16 0.000044826 0.000025913 -0.000087116 3 7 0.000027198 -0.000072111 -0.000060331 4 6 0.000034722 -0.000056623 -0.000042027 5 6 0.000035057 -0.000041282 -0.000013665 6 13 -0.000203010 -0.000055011 0.000115350 7 8 -0.000043224 -0.000004808 0.000053326 8 6 -0.000148330 -0.000022381 0.000066097 9 6 -0.000133110 -0.000012373 0.000075415 10 6 0.000083293 0.000029508 -0.000066288 11 6 0.000283549 0.000055858 -0.000208771 12 6 0.000257300 0.000044946 -0.000213819 13 6 0.000037102 0.000067287 0.000096263 14 6 0.000033860 0.000126570 0.000156030 15 6 0.000037370 0.000079751 0.000105757 16 6 0.000039038 -0.000023510 0.000001301 17 6 0.000041723 -0.000080047 -0.000055958 18 6 -0.000305284 -0.000192849 0.000509116 19 8 0.000060928 0.000049343 -0.000163159 20 6 -0.000044676 -0.000020120 -0.000055672 21 7 -0.000244400 0.000068535 -0.000026964 22 6 0.000077190 0.000046627 -0.000220975 23 1 0.000004194 -0.000004324 -0.000002087 24 1 -0.000026402 -0.000003907 0.000016940 25 1 -0.000024295 -0.000002585 0.000016504 26 1 0.000008171 0.000002505 -0.000004865 27 1 0.000037537 0.000006907 -0.000028114 28 1 0.000031433 0.000006154 -0.000028524 29 1 0.000003191 0.000009096 0.000011780 30 1 0.000002432 0.000017949 0.000020095 31 1 0.000001551 0.000010314 0.000012886 32 1 0.000003212 -0.000004736 -0.000002628 33 1 0.000003780 -0.000012942 -0.000010308 34 1 -0.000046441 -0.000016335 0.000044281 35 1 0.000000146 -0.000014693 0.000065241 36 1 -0.000046867 -0.000021963 0.000055794 37 1 -0.000000005 0.000031894 -0.000020781 38 1 0.000008127 -0.000011946 0.000001404 39 1 0.000023610 -0.000007248 -0.000042547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509116 RMS 0.000095510 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000121 Magnitude of corrector gradient = 0.0010303152 Magnitude of analytic gradient = 0.0010330956 Magnitude of difference = 0.0000237891 Angle between gradients (degrees)= 1.3121 Pt 29 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.908048 -1.383222 -0.650536 2 16 0 1.091730 0.001423 -1.503222 3 7 0 -0.452638 -0.161056 -1.182191 4 6 0 -0.884560 -0.571981 0.140965 5 6 0 -2.395619 -0.716029 0.213469 6 13 0 1.320373 2.554916 0.378395 7 8 0 1.798100 1.197947 -0.709504 8 6 0 1.683034 -2.648424 -1.183208 9 6 0 2.210184 -3.760579 -0.541289 10 6 0 2.941594 -3.605190 0.631775 11 6 0 3.157397 -2.336902 1.156333 12 6 0 2.646417 -1.215565 0.511630 13 6 0 -2.961457 -1.628181 1.097869 14 6 0 -4.342230 -1.758935 1.175390 15 6 0 -5.158622 -0.975528 0.369202 16 6 0 -4.591846 -0.065079 -0.515407 17 6 0 -3.211764 0.065756 -0.597022 18 6 0 2.853268 3.218134 1.359389 19 8 0 0.117691 3.604638 -0.236712 20 6 0 -0.414451 0.467734 1.087319 21 7 0 0.112522 1.352130 1.608724 22 6 0 -1.159391 3.400327 -0.760889 23 1 0 -0.418535 -1.511665 0.476892 24 1 0 1.097479 -2.761907 -2.089501 25 1 0 2.048013 -4.748479 -0.956200 26 1 0 3.349285 -4.475177 1.133415 27 1 0 3.730128 -2.215436 2.068396 28 1 0 2.825651 -0.218609 0.893988 29 1 0 -2.323175 -2.246258 1.722025 30 1 0 -4.778481 -2.476251 1.860866 31 1 0 -6.236122 -1.078963 0.427388 32 1 0 -5.226820 0.543231 -1.149146 33 1 0 -2.751293 0.752119 -1.296506 34 1 0 2.554878 3.925038 2.138970 35 1 0 3.544925 3.741820 0.691911 36 1 0 3.416436 2.411914 1.840051 37 1 0 -1.815986 2.875766 -0.049877 38 1 0 -1.136118 2.807550 -1.685749 39 1 0 -1.623800 4.365935 -0.986639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819530 0.000000 3 N 2.710938 1.585727 0.000000 4 C 3.013842 2.633983 1.451261 0.000000 5 C 4.439955 3.952641 2.455817 1.519640 0.000000 6 Al 4.112540 3.180108 3.599375 3.833482 4.953269 7 O 2.584183 1.600193 2.671356 3.324547 4.701326 8 C 1.391082 2.733814 3.278429 3.557750 4.724433 9 C 2.398968 4.040905 4.523045 4.495560 5.572465 10 C 2.765805 4.581251 5.164624 4.907209 6.083426 11 C 2.394818 4.099753 4.820306 4.525852 5.861076 12 C 1.387057 2.820947 3.685805 3.608239 5.075486 13 C 5.179672 5.084251 3.693955 2.518873 1.390811 14 C 6.522357 6.308862 4.820823 3.799260 2.408784 15 C 7.151496 6.597522 5.021600 4.299133 2.779528 16 C 6.633581 5.769163 4.193669 3.798914 2.403833 17 C 5.321173 4.398340 2.829602 2.523334 1.390747 18 C 5.109375 4.652397 5.367269 5.460851 6.658948 19 O 5.315578 3.941569 3.924240 4.311763 5.018720 20 C 3.440956 3.032644 2.355315 1.482429 2.467779 21 N 3.976219 3.530930 3.224647 2.617383 3.537625 22 C 5.683634 4.143809 3.655194 4.082660 4.407042 23 H 2.588548 2.913964 2.139594 1.101377 2.147391 24 H 2.151376 2.824845 3.160775 3.701248 4.657362 25 H 3.382008 4.875989 5.229605 5.219855 6.113480 26 H 3.849654 5.664659 6.199056 5.843402 6.926862 27 H 3.377151 4.963070 5.681754 5.264150 6.573716 28 H 2.140998 2.966735 3.880852 3.802313 5.288875 29 H 4.927182 5.207289 4.035027 2.715247 2.150021 30 H 7.225754 7.205229 5.773495 4.663360 3.389739 31 H 8.220827 7.654535 6.073054 5.383148 3.863541 32 H 7.407171 6.351614 4.825964 4.665117 3.384990 33 H 5.165890 3.921109 2.476039 2.702639 2.135881 34 H 6.031364 5.549876 6.063945 6.003744 7.053685 35 H 5.545050 4.982705 5.892810 6.207476 7.442539 36 H 4.783441 4.732040 5.542910 5.503552 6.797777 37 H 5.689306 4.339225 3.516126 3.576442 3.647782 38 H 5.282156 3.587613 3.087610 3.849857 4.196305 39 H 6.755718 5.166230 4.680119 5.118690 5.278477 6 7 8 9 10 6 Al 0.000000 7 O 1.803639 0.000000 8 C 5.444711 3.877140 0.000000 9 C 6.443838 4.978463 1.388105 0.000000 10 C 6.374909 5.116321 2.406976 1.391109 0.000000 11 C 5.282965 4.221871 2.782848 2.409562 1.389348 12 C 3.999083 2.834758 2.419436 2.788554 2.410783 13 C 6.029096 5.822970 5.274040 5.829222 6.242741 14 C 7.163070 7.071042 6.531307 7.063122 7.533808 15 C 7.378447 7.367739 7.212267 7.929993 8.520420 16 C 6.528215 6.516466 6.818633 7.741124 8.402448 17 C 5.261903 5.137436 5.627560 6.636374 7.269773 18 C 1.937002 3.078126 6.500059 7.261445 6.862579 19 O 1.710765 2.973124 6.515132 7.662749 7.791683 20 C 2.805087 2.942307 4.389211 5.236382 5.297100 21 N 2.102214 2.870388 5.125019 5.929800 5.790777 22 C 2.856907 3.687800 6.696650 7.917123 8.236192 23 H 4.423864 3.696350 2.909423 3.606171 3.961982 24 H 5.865901 4.251554 1.084952 2.152305 3.393704 25 H 7.459904 5.956786 2.143588 1.083696 2.151106 26 H 7.355865 6.163349 3.388239 2.147751 1.083851 27 H 5.605290 4.806314 3.866652 3.392367 2.148740 28 H 3.197521 2.373538 3.394749 3.870965 3.398695 29 H 6.175115 5.895743 4.965060 5.288392 5.545550 30 H 8.044027 7.959771 7.144732 7.500752 7.898400 31 H 8.384992 8.427667 8.232269 8.914566 9.521243 32 H 7.017549 7.069049 7.611433 8.614018 9.332956 33 H 4.757503 4.608721 5.589256 6.749151 7.423837 34 H 2.549679 4.015413 7.416697 8.146859 7.689313 35 H 2.540800 3.389196 6.915052 7.719347 7.371987 36 H 2.559369 3.254683 6.144249 6.724990 6.155562 37 H 3.181683 4.038787 6.636585 7.777699 8.068581 38 H 3.218518 3.486188 6.161803 7.459748 7.944928 39 H 3.716351 4.671440 7.757256 8.996555 9.327428 11 12 13 14 15 11 C 0.000000 12 C 1.390733 0.000000 13 C 6.160039 5.653510 0.000000 14 C 7.521889 7.041095 1.389115 0.000000 15 C 8.463397 7.810028 2.405087 1.389302 0.000000 16 C 8.246616 7.400735 2.775629 2.406294 1.390210 17 C 7.029455 6.098293 2.409301 2.783684 2.410003 18 C 5.567060 4.518758 7.574048 8.751016 9.097124 19 O 6.817792 5.494436 6.216482 7.117081 7.013168 20 C 4.541899 3.540314 3.298516 4.515890 5.010574 21 N 4.804673 3.770583 4.311911 5.450809 5.894011 22 C 7.431433 6.116366 5.655822 6.363775 6.034821 23 H 3.732284 3.079417 2.620237 3.993047 4.771526 24 H 3.867729 3.399451 5.283902 6.423076 6.955225 25 H 3.392526 3.872221 6.249019 7.369956 8.241809 26 H 2.146990 3.392007 6.923303 8.157153 9.231254 27 H 1.083805 2.144223 6.787053 8.134421 9.134249 28 H 2.160103 1.082702 5.959789 7.336915 8.037222 29 H 5.510435 5.217684 1.085815 2.147761 3.388900 30 H 7.968309 7.651070 2.145452 1.083851 2.149823 31 H 9.505365 8.883989 3.387420 2.146787 1.084016 32 H 9.159995 8.236468 3.859531 3.389091 2.148642 33 H 7.104300 6.022990 3.382754 3.866102 3.399203 34 H 6.367142 5.392811 7.896334 8.989224 9.308368 35 H 6.108742 5.041377 8.445988 9.628046 9.905011 36 H 4.804771 3.939065 7.586219 8.833722 9.336475 37 H 7.304888 6.080076 4.786957 5.418823 5.116767 38 H 7.278535 5.943189 5.545818 6.270411 5.891947 39 H 8.507655 7.185590 6.485671 7.041184 6.547098 16 17 18 19 20 16 C 0.000000 17 C 1.388670 0.000000 18 C 8.350095 7.109828 0.000000 19 O 5.976976 4.872246 3.190659 0.000000 20 C 4.505913 3.289916 4.279803 3.446215 0.000000 21 N 5.352709 4.191772 3.325031 2.911950 1.154002 22 C 4.883754 3.918987 4.542049 1.395508 3.545548 23 H 4.527007 3.382850 5.818462 5.193585 2.071390 24 H 6.489921 5.365887 7.123099 6.702665 4.775845 25 H 8.137338 7.139406 8.335305 8.603393 6.119524 26 H 9.231964 8.164671 7.712597 8.809306 6.212907 27 H 8.975262 7.778056 5.549348 7.227481 5.033831 28 H 7.551771 6.225300 3.468223 4.819622 3.317636 29 H 3.861414 3.393078 7.535692 6.635319 3.378140 30 H 3.390466 3.867507 9.535256 8.083907 5.320731 31 H 2.149527 3.392129 10.097064 7.921369 6.059672 32 H 1.083909 2.143193 8.873314 6.226440 5.307200 33 H 2.159992 1.082777 6.674288 4.182236 3.350272 34 H 8.604791 7.458812 1.093844 3.418538 4.677162 35 H 9.064058 7.799208 1.094606 3.553462 5.152926 36 H 8.707253 7.441560 1.094617 4.076427 4.361438 37 H 4.070711 3.184921 4.889293 2.074914 3.009341 38 H 4.643679 3.607086 5.035538 2.075354 3.699384 39 H 5.353993 4.600541 5.183188 2.043222 4.578187 21 22 23 24 25 21 N 0.000000 22 C 3.380524 0.000000 23 H 3.124802 5.119437 0.000000 24 H 5.618924 6.695656 3.232302 0.000000 25 H 6.895099 8.759488 4.314461 2.476762 0.000000 26 H 6.682819 9.270389 4.838378 4.288719 2.476791 27 H 5.101558 7.965491 4.498842 4.951523 4.288822 28 H 3.215453 5.631686 3.517201 4.284408 4.954557 29 H 4.346706 6.277195 2.391158 5.147280 5.704496 30 H 6.216268 7.382790 4.674927 7.086176 7.726570 31 H 6.900076 6.873809 5.833867 7.934024 9.165509 32 H 6.063724 4.985752 5.475966 7.197567 8.997923 33 H 4.123326 3.135928 3.702893 5.271647 7.307921 34 H 3.586937 4.741339 6.415717 8.044826 9.223171 35 H 4.281653 4.935365 6.584402 7.484966 8.777368 36 H 3.477427 5.355375 5.653289 6.898360 7.807869 37 H 2.965058 1.100828 4.634642 6.665711 8.595407 38 H 3.811942 1.098768 4.883396 6.014218 8.231919 39 H 4.339786 1.095006 6.175821 7.708943 9.826275 26 27 28 29 30 26 H 0.000000 27 H 2.475007 0.000000 28 H 4.295333 2.486892 0.000000 29 H 6.123018 6.063282 5.595303 0.000000 30 H 8.401516 8.515134 7.990909 2.469960 0.000000 31 H 10.193762 10.164183 9.114475 4.283669 2.476285 32 H 10.195298 9.909074 8.342488 4.945304 4.287010 33 H 8.393223 7.882751 6.069834 4.276105 4.949834 34 H 8.497402 6.252329 4.335103 7.877445 9.738173 35 H 8.231176 6.117019 4.030285 8.447059 10.455140 36 H 6.923573 4.643588 2.857221 7.392944 9.542078 37 H 9.061820 7.820921 5.657812 5.443529 6.408697 38 H 9.005811 7.937527 5.613225 6.209911 7.332383 39 H 10.362986 9.017330 6.659762 7.179630 8.054552 31 32 33 34 35 31 H 0.000000 32 H 2.477027 0.000000 33 H 4.297523 2.488692 0.000000 34 H 10.259202 9.099624 7.072861 0.000000 35 H 10.907740 9.516511 7.248067 1.762878 0.000000 36 H 10.361164 9.334514 7.115742 1.766686 1.761643 37 H 5.950232 4.275851 2.634153 4.999647 5.480845 38 H 6.751324 4.706265 2.642934 5.431455 5.332756 39 H 7.274607 5.255590 3.798279 5.236905 5.470170 36 37 38 39 36 H 0.000000 37 H 5.582582 0.000000 38 H 5.771788 1.772837 0.000000 39 H 6.100193 1.770611 1.776275 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2879188 0.2202725 0.1471868 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.9056642293 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.8745012205 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46476905 A.U. after 5 cycles Convg = 0.5162D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14568598D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043226 0.000004180 -0.000070351 2 16 0.000045844 0.000027462 -0.000085360 3 7 0.000026340 -0.000070519 -0.000056687 4 6 0.000035828 -0.000055957 -0.000043780 5 6 0.000035921 -0.000041135 -0.000016728 6 13 -0.000200088 -0.000053637 0.000119510 7 8 -0.000041951 -0.000004282 0.000054556 8 6 -0.000148837 -0.000024225 0.000067710 9 6 -0.000135844 -0.000011515 0.000072571 10 6 0.000086040 0.000029333 -0.000063827 11 6 0.000284109 0.000058032 -0.000209835 12 6 0.000258947 0.000044591 -0.000210565 13 6 0.000034660 0.000065275 0.000095950 14 6 0.000034443 0.000127220 0.000155990 15 6 0.000036742 0.000080445 0.000107392 16 6 0.000039134 -0.000023981 0.000001298 17 6 0.000039405 -0.000081822 -0.000057294 18 6 -0.000305442 -0.000187073 0.000509859 19 8 0.000065711 0.000047324 -0.000164725 20 6 -0.000045528 -0.000021865 -0.000054968 21 7 -0.000243647 0.000065975 -0.000025754 22 6 0.000082856 0.000047968 -0.000222038 23 1 0.000003861 -0.000003315 -0.000002453 24 1 -0.000027912 -0.000004703 0.000014153 25 1 -0.000024760 -0.000003446 0.000015227 26 1 0.000008167 0.000003685 -0.000005186 27 1 0.000038680 0.000007557 -0.000025780 28 1 0.000031218 0.000006134 -0.000027192 29 1 0.000002814 0.000008789 0.000011232 30 1 0.000002489 0.000017549 0.000020542 31 1 0.000004263 0.000011013 0.000013314 32 1 0.000003402 -0.000004692 -0.000002502 33 1 0.000003662 -0.000012868 -0.000010658 34 1 -0.000042904 -0.000021713 0.000035329 35 1 -0.000006023 -0.000018009 0.000070217 36 1 -0.000047487 -0.000021797 0.000053869 37 1 -0.000005480 0.000026197 -0.000011768 38 1 0.000010538 -0.000017047 -0.000005944 39 1 0.000017605 0.000004872 -0.000045323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509859 RMS 0.000095535 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0010344833 Magnitude of analytic gradient = 0.0010333728 Magnitude of difference = 0.0000116304 Angle between gradients (degrees)= 0.6416 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000099525 Current lowest Hessian eigenvalue = 0.0000019670 Pt 29 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17208 NET REACTION COORDINATE UP TO THIS POINT = 4.95318 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.909070 -1.383150 -0.652150 2 16 0 1.092122 0.001660 -1.503962 3 7 0 -0.452104 -0.162446 -1.183335 4 6 0 -0.883740 -0.573278 0.139975 5 6 0 -2.394800 -0.716996 0.213094 6 13 0 1.318289 2.554369 0.379643 7 8 0 1.797347 1.197881 -0.708568 8 6 0 1.679588 -2.648968 -1.181635 9 6 0 2.207070 -3.760853 -0.539557 10 6 0 2.943572 -3.604500 0.630267 11 6 0 3.163986 -2.335586 1.151452 12 6 0 2.652397 -1.214535 0.506696 13 6 0 -2.960625 -1.626661 1.100070 14 6 0 -4.341436 -1.755985 1.179008 15 6 0 -5.157763 -0.973647 0.371697 16 6 0 -4.590944 -0.065632 -0.515380 17 6 0 -3.210833 0.063857 -0.598363 18 6 0 2.846134 3.213731 1.371156 19 8 0 0.118820 3.605490 -0.239569 20 6 0 -0.415503 0.467244 1.086067 21 7 0 0.107677 1.353439 1.608220 22 6 0 -1.157441 3.401404 -0.766033 23 1 0 -0.417448 -1.512674 0.476258 24 1 0 1.089972 -2.763088 -2.085245 25 1 0 2.041272 -4.749299 -0.951798 26 1 0 3.351546 -4.474286 1.132026 27 1 0 3.740654 -2.213456 2.060974 28 1 0 2.834245 -0.216952 0.886333 29 1 0 -2.322345 -2.243810 1.725152 30 1 0 -4.777796 -2.471349 1.866465 31 1 0 -6.235299 -1.075980 0.431034 32 1 0 -5.225917 0.541923 -1.149846 33 1 0 -2.750267 0.748551 -1.299420 34 1 0 2.542536 3.919594 2.149711 35 1 0 3.544263 3.737415 0.710442 36 1 0 3.403672 2.405541 1.855225 37 1 0 -1.817329 2.883164 -0.053331 38 1 0 -1.133348 2.802815 -1.687222 39 1 0 -1.618669 4.366919 -0.999059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819529 0.000000 3 N 2.710612 1.585675 0.000000 4 C 3.013825 2.633840 1.451289 0.000000 5 C 4.440237 3.952641 2.455932 1.519639 0.000000 6 Al 4.113111 3.180478 3.599761 3.832565 4.951424 7 O 2.584064 1.600293 2.671315 3.323440 4.700032 8 C 1.391154 2.734016 3.275196 3.553280 4.720003 9 C 2.398948 4.041001 4.520419 4.491715 5.568551 10 C 2.765716 4.581178 5.164059 4.906833 6.083579 11 C 2.394771 4.099581 4.821812 4.529117 5.865190 12 C 1.387044 2.820698 3.687957 3.612474 5.080152 13 C 5.181071 5.084994 3.694663 2.518898 1.390818 14 C 6.523876 6.309611 4.821507 3.799216 2.408709 15 C 7.152348 6.597756 5.021892 4.298984 2.779387 16 C 6.633607 5.768800 4.193511 3.798757 2.403747 17 C 5.320726 4.397658 2.829132 2.523181 1.390720 18 C 5.109127 4.654059 5.366785 5.456117 6.652753 19 O 5.316178 3.941268 3.926065 4.314079 5.020664 20 C 3.442237 3.032812 2.355426 1.482236 2.466196 21 N 3.980353 3.533004 3.225530 2.617421 3.534893 22 C 5.684049 4.142865 3.656866 4.085812 4.410325 23 H 2.588970 2.914323 2.139758 1.101354 2.147622 24 H 2.151490 2.825195 3.155120 3.693564 4.648924 25 H 3.382044 4.876206 5.225873 5.214098 6.106977 26 H 3.849564 5.664585 6.198437 5.842917 6.926916 27 H 3.377152 4.962885 5.684312 5.269293 6.580110 28 H 2.140771 2.965855 3.884146 3.808863 5.295867 29 H 4.929216 5.208445 4.035985 2.715336 2.150054 30 H 7.227847 7.206350 5.774419 4.663379 3.389699 31 H 8.221824 7.654842 6.073390 5.382992 3.863392 32 H 7.406864 6.350975 4.825613 4.664955 3.384923 33 H 5.164545 3.919647 2.474862 2.702408 2.135856 34 H 6.030821 5.550066 6.061362 5.997024 7.044553 35 H 5.545332 4.987229 5.896292 6.206023 7.440538 36 H 4.782776 4.733502 5.540254 5.495212 6.787423 37 H 5.696145 4.344225 3.523703 3.585518 3.655900 38 H 5.277309 3.582285 3.083954 3.846941 4.194226 39 H 6.754893 5.163216 4.680809 5.122798 5.283737 6 7 8 9 10 6 Al 0.000000 7 O 1.803818 0.000000 8 C 5.444524 3.877616 0.000000 9 C 6.443360 4.978501 1.388089 0.000000 10 C 6.374639 5.115581 2.407008 1.391176 0.000000 11 C 5.283365 4.220517 2.782973 2.409685 1.389373 12 C 4.000078 2.833324 2.419591 2.788673 2.410806 13 C 6.025706 5.821297 5.270945 5.826510 6.244365 14 C 7.158954 7.069152 6.528613 7.060870 7.535878 15 C 7.374701 7.365871 7.208947 7.927147 8.521730 16 C 6.525681 6.514910 6.814477 7.737456 8.402679 17 C 5.260427 5.136148 5.622797 6.632159 7.269324 18 C 1.937051 3.080400 6.499909 7.259756 6.859059 19 O 1.710849 2.972203 6.514731 7.662492 7.792290 20 C 2.803776 2.941300 4.386645 5.234247 5.298135 21 N 2.101718 2.871705 5.125765 5.930968 5.794812 22 C 2.856446 3.686406 6.695406 7.916385 8.237151 23 H 4.423003 3.695434 2.904709 3.601983 3.961806 24 H 5.865420 4.252633 1.084980 2.152347 3.393791 25 H 7.459156 5.957147 2.143602 1.083724 2.151195 26 H 7.355420 6.162532 3.388253 2.147790 1.083851 27 H 5.605968 4.804583 3.866805 3.392503 2.148782 28 H 3.199231 2.370785 3.394765 3.871142 3.398970 29 H 6.171478 5.894072 4.962765 5.286390 5.547984 30 H 8.039324 7.957797 7.142847 7.499340 7.901375 31 H 8.380857 8.425707 8.229243 8.912024 9.522856 32 H 7.015405 7.067619 7.607154 8.610204 9.332854 33 H 4.757456 4.607797 5.583961 6.744427 7.422435 34 H 2.548678 4.016564 7.415426 8.144566 7.686450 35 H 2.542437 3.393308 6.916853 7.718459 7.366883 36 H 2.558967 3.257569 6.143537 6.722444 6.150837 37 H 3.182400 4.041707 6.641233 7.783004 8.076092 38 H 3.216238 3.481746 6.155499 7.453675 7.940133 39 H 3.716434 4.668656 7.754644 8.994893 9.328036 11 12 13 14 15 11 C 0.000000 12 C 1.390751 0.000000 13 C 6.165717 5.659325 0.000000 14 C 7.527818 7.046905 1.389099 0.000000 15 C 8.468436 7.815041 2.405072 1.389314 0.000000 16 C 8.250452 7.404770 2.775685 2.406345 1.390209 17 C 7.032602 6.101878 2.409384 2.783727 2.409973 18 C 5.562753 4.516012 7.564479 8.740490 9.088203 19 O 6.819410 5.496232 6.217155 7.116998 7.013164 20 C 4.546743 3.546274 3.295797 4.512686 5.007547 21 N 4.812335 3.779345 4.307399 5.444938 5.888054 22 C 7.434012 6.118954 5.658202 6.365507 6.036397 23 H 3.736273 3.084439 2.621046 3.993838 4.772010 24 H 3.867881 3.399610 5.276839 6.416369 6.947867 25 H 3.392662 3.872368 6.243396 7.364728 8.236097 26 H 2.146996 3.392024 6.924846 8.159248 9.232601 27 H 1.083832 2.144277 6.795204 8.142930 9.141805 28 H 2.160469 1.082758 5.967703 7.344704 8.044230 29 H 5.517008 5.224185 1.085819 2.147784 3.388916 30 H 7.975059 7.657436 2.145453 1.083860 2.149841 31 H 9.510634 8.889098 3.387381 2.146763 1.084009 32 H 9.163323 8.239970 3.859589 3.389137 2.148648 33 H 7.106128 6.025325 3.382814 3.866151 3.399211 34 H 6.364746 5.391738 7.883366 8.974604 9.295146 35 H 6.100856 5.035747 8.440301 9.621915 9.901218 36 H 4.799066 3.935466 7.571868 8.818292 9.322980 37 H 7.314393 6.089599 4.793326 5.423235 5.119975 38 H 7.275185 5.940055 5.543302 6.268155 5.890393 39 H 8.510115 7.187624 6.490777 7.046090 6.551778 16 17 18 19 20 16 C 0.000000 17 C 1.388654 0.000000 18 C 8.344063 7.105460 0.000000 19 O 5.977883 4.874267 3.191576 0.000000 20 C 4.503654 3.288449 4.273493 3.448391 0.000000 21 N 5.347942 4.188620 3.319042 2.913105 1.153994 22 C 4.885910 3.922213 4.542182 1.395585 3.548245 23 H 4.527179 3.382789 5.812978 5.195728 2.071701 24 H 6.481786 5.357178 7.124127 6.701376 4.770610 25 H 8.131019 7.132741 8.333893 8.602650 6.115632 26 H 9.232190 8.164178 7.708322 8.809913 6.213814 27 H 8.981440 7.783405 5.543498 7.229821 5.040856 28 H 7.557853 6.231063 3.464792 4.822059 3.326993 29 H 3.861475 3.393149 7.524842 6.635791 3.375543 30 H 3.390512 3.867560 9.523118 8.083328 5.317325 31 H 2.149513 3.392091 10.087511 7.920902 6.056454 32 H 1.083910 2.143185 8.868598 6.227380 5.305183 33 H 2.160024 1.082777 6.672991 4.185337 3.349747 34 H 8.594840 7.451165 1.093874 3.417853 4.669052 35 H 9.063521 7.799956 1.094610 3.557188 5.149258 36 H 8.697147 7.433388 1.094688 4.076554 4.351402 37 H 4.074534 3.191771 4.887364 2.074876 3.016622 38 H 4.642863 3.606029 5.035754 2.075551 3.696123 39 H 5.358719 4.605636 5.184808 2.043396 4.582884 21 22 23 24 25 21 N 0.000000 22 C 3.381089 0.000000 23 H 3.125972 5.122406 0.000000 24 H 5.617151 6.692694 3.224461 0.000000 25 H 6.894628 8.757867 4.308177 2.476834 0.000000 26 H 6.686691 9.271466 4.838025 4.288794 2.476848 27 H 5.111384 7.969313 4.504689 4.951702 4.288962 28 H 3.228224 5.635280 3.524282 4.284341 4.954765 29 H 4.342681 6.279447 2.392265 5.141273 5.699534 30 H 6.209955 7.384189 4.675935 7.080383 7.722133 31 H 6.893561 6.874924 5.834393 7.927016 9.160083 32 H 6.059101 4.987629 5.476035 7.189472 8.991567 33 H 4.121663 3.139941 3.702461 5.262752 7.301098 34 H 3.578673 4.739189 6.408703 8.043819 9.220646 35 H 4.277788 4.939524 6.581294 7.489723 8.777604 36 H 3.468648 5.354110 5.644016 6.898930 7.805591 37 H 2.967567 1.100895 4.643654 6.667926 8.599449 38 H 3.807988 1.098854 4.880226 6.006734 8.225174 39 H 4.342722 1.095103 6.179733 7.704124 9.823585 26 27 28 29 30 26 H 0.000000 27 H 2.475016 0.000000 28 H 4.295679 2.487445 0.000000 29 H 6.125346 6.072368 5.603766 0.000000 30 H 8.404603 8.524572 7.999133 2.470017 0.000000 31 H 10.195463 10.172030 9.121506 4.283664 2.476254 32 H 10.195203 9.914679 8.347942 4.945367 4.287044 33 H 8.391786 7.886557 6.074248 4.276140 4.949894 34 H 8.493962 6.249613 4.335001 7.863515 9.721709 35 H 8.224774 6.105356 4.021453 8.439300 10.447095 36 H 6.917930 4.635841 2.853151 7.377036 9.524736 37 H 9.069421 7.831793 5.668406 5.450129 6.412549 38 H 9.001035 7.935228 5.611059 6.206967 7.329904 39 H 10.363950 9.021501 6.662959 7.184582 8.059356 31 32 33 34 35 31 H 0.000000 32 H 2.477023 0.000000 33 H 4.297538 2.488756 0.000000 34 H 10.244998 9.090907 7.068648 0.000000 35 H 10.903517 9.517767 7.252170 1.762992 0.000000 36 H 10.346936 9.325949 7.111144 1.766532 1.761869 37 H 5.952133 4.278110 2.641909 4.993596 5.482678 38 H 6.749960 4.706328 2.642881 5.429675 5.338757 39 H 7.278982 5.259806 3.803067 5.237412 5.474901 36 37 38 39 36 H 0.000000 37 H 5.579387 0.000000 38 H 5.769863 1.773101 0.000000 39 H 6.100644 1.770705 1.776380 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2879224 0.2202629 0.1472362 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.9263436225 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.8951880075 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46482288 A.U. after 9 cycles Convg = 0.5326D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14632689D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 114 vectors produced by pass 0 Test12= 3.68D-10 1.00D-07 XBig12= 1.41D-01 8.08D-02. AX will form 114 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 1 Test12= 3.68D-10 1.00D-07 XBig12= 6.62D-02 6.78D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 2 Test12= 3.68D-10 1.00D-07 XBig12= 1.51D-03 6.52D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 3 Test12= 3.68D-10 1.00D-07 XBig12= 1.70D-05 4.38D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 4 Test12= 3.68D-10 1.00D-07 XBig12= 1.52D-07 3.58D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 70 vectors produced by pass 5 Test12= 3.68D-10 1.00D-07 XBig12= 1.15D-09 3.20D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 7 vectors produced by pass 6 Test12= 3.68D-10 1.00D-07 XBig12= 8.17D-12 2.65D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 647 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041398 0.000012498 -0.000039465 2 16 0.000066842 0.000052341 -0.000080928 3 7 0.000069211 -0.000022295 -0.000046557 4 6 -0.000022230 -0.000051582 -0.000054056 5 6 0.000025624 -0.000045501 -0.000008351 6 13 -0.000165285 -0.000024930 0.000144718 7 8 -0.000103498 -0.000039655 0.000084741 8 6 -0.000149907 0.000006010 0.000078364 9 6 -0.000112905 0.000004099 0.000093972 10 6 0.000088339 0.000042560 -0.000069706 11 6 0.000282674 0.000025668 -0.000191393 12 6 0.000181755 0.000068567 -0.000235922 13 6 0.000038652 0.000056306 0.000073202 14 6 0.000050956 0.000119007 0.000144660 15 6 0.000033549 0.000081051 0.000105502 16 6 0.000077010 -0.000029671 0.000013024 17 6 0.000020928 -0.000089799 -0.000056820 18 6 -0.000261231 -0.000194068 0.000424991 19 8 0.000064223 0.000031484 -0.000144581 20 6 -0.000030960 0.000004295 -0.000054523 21 7 -0.000242369 -0.000012120 -0.000061652 22 6 0.000052043 0.000020837 -0.000224490 23 1 0.000004634 -0.000002945 -0.000003510 24 1 -0.000023995 -0.000000420 0.000024267 25 1 -0.000020729 0.000011066 0.000022221 26 1 0.000012418 -0.000003303 -0.000002351 27 1 0.000033891 0.000001085 -0.000032654 28 1 0.000028986 -0.000011773 -0.000029566 29 1 0.000008117 0.000005563 0.000013970 30 1 0.000002623 0.000016706 0.000019344 31 1 -0.000010267 0.000008518 0.000013822 32 1 -0.000005956 -0.000003287 -0.000005810 33 1 0.000000723 -0.000014026 -0.000015254 34 1 -0.000032179 -0.000004292 0.000036822 35 1 -0.000020871 -0.000030957 0.000079769 36 1 -0.000054602 -0.000008374 0.000030663 37 1 0.000022972 0.000052878 -0.000050204 38 1 0.000000662 0.000016074 0.000039609 39 1 0.000048753 -0.000047616 -0.000035868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424991 RMS 0.000089214 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.908955 -1.383080 -0.652091 2 16 0 1.092150 0.001743 -1.503951 3 7 0 -0.452072 -0.162249 -1.183414 4 6 0 -0.883840 -0.573281 0.139795 5 6 0 -2.394825 -0.717050 0.213000 6 13 0 1.318295 2.554408 0.379776 7 8 0 1.797134 1.197798 -0.708307 8 6 0 1.679454 -2.648894 -1.181511 9 6 0 2.207037 -3.760745 -0.539465 10 6 0 2.943694 -3.604422 0.630244 11 6 0 3.164046 -2.335524 1.151413 12 6 0 2.652248 -1.214485 0.506714 13 6 0 -2.960553 -1.626706 1.100024 14 6 0 -4.341355 -1.755992 1.179063 15 6 0 -5.157736 -0.973641 0.371808 16 6 0 -4.590938 -0.065685 -0.515346 17 6 0 -3.210868 0.063761 -0.598458 18 6 0 2.846272 3.213681 1.370973 19 8 0 0.118861 3.605436 -0.239539 20 6 0 -0.415572 0.467136 1.085936 21 7 0 0.107726 1.353212 1.608113 22 6 0 -1.157337 3.401319 -0.766123 23 1 0 -0.417496 -1.512689 0.475986 24 1 0 1.089750 -2.763047 -2.085044 25 1 0 2.041200 -4.749175 -0.951677 26 1 0 3.351792 -4.474215 1.131914 27 1 0 3.740806 -2.213370 2.060860 28 1 0 2.834110 -0.216943 0.886378 29 1 0 -2.322214 -2.243827 1.725089 30 1 0 -4.777687 -2.471333 1.866563 31 1 0 -6.235288 -1.075948 0.431222 32 1 0 -5.225989 0.541818 -1.149806 33 1 0 -2.750340 0.748364 -1.299630 34 1 0 2.543145 3.919808 2.149484 35 1 0 3.544385 3.737017 0.710042 36 1 0 3.403682 2.405397 1.854954 37 1 0 -1.817330 2.883329 -0.053471 38 1 0 -1.133224 2.802634 -1.687143 39 1 0 -1.618379 4.366764 -0.999391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819497 0.000000 3 N 2.710568 1.585641 0.000000 4 C 3.013728 2.633835 1.451294 0.000000 5 C 4.440101 3.952668 2.456027 1.519574 0.000000 6 Al 4.113082 3.180514 3.599720 3.832679 4.951516 7 O 2.583910 1.600187 2.671026 3.323194 4.699784 8 C 1.391129 2.734002 3.275181 3.553096 4.719792 9 C 2.398922 4.040980 4.520476 4.491641 5.568431 10 C 2.765760 4.581203 5.164216 4.906971 6.083650 11 C 2.394792 4.099576 4.821913 4.529266 5.865248 12 C 1.386989 2.820619 3.687891 3.612436 5.080026 13 C 5.180865 5.084971 3.694754 2.518825 1.390803 14 C 6.523692 6.309609 4.821601 3.799117 2.408662 15 C 7.152211 6.597797 5.021987 4.298873 2.779341 16 C 6.633463 5.768828 4.193550 3.798611 2.403680 17 C 5.320603 4.397696 2.829172 2.523074 1.390704 18 C 5.108969 4.653888 5.366643 5.456245 6.652867 19 O 5.316006 3.941146 3.925852 4.314045 5.020687 20 C 3.442014 3.032710 2.355293 1.482203 2.466122 21 N 3.979980 3.532775 3.225309 2.617353 3.534839 22 C 5.683804 4.142669 3.656576 4.085699 4.410331 23 H 2.588769 2.914221 2.139741 1.101357 2.147565 24 H 2.151456 2.825197 3.155044 3.693243 4.648589 25 H 3.381987 4.876158 5.225896 5.213948 6.106785 26 H 3.849619 5.664623 6.198643 5.843129 6.927070 27 H 3.377153 4.962860 5.684420 5.269509 6.580238 28 H 2.140718 2.965792 3.884073 3.808873 5.295782 29 H 4.928961 5.208375 4.036062 2.715290 2.150054 30 H 7.227661 7.206348 5.774528 4.663300 3.389662 31 H 8.221714 7.654911 6.073507 5.382899 3.863364 32 H 7.406779 6.351061 4.825674 4.664845 3.384890 33 H 5.164435 3.919684 2.474825 2.702317 2.135856 34 H 6.030890 5.550154 6.061577 5.997577 7.045138 35 H 5.544857 4.986732 5.895856 6.205887 7.440429 36 H 4.782472 4.733178 5.539974 5.495192 6.787368 37 H 5.696120 4.344249 3.523669 3.585653 3.656123 38 H 5.276967 3.582016 3.083543 3.846647 4.194086 39 H 6.754510 5.162844 4.680395 5.122631 5.283742 6 7 8 9 10 6 Al 0.000000 7 O 1.803775 0.000000 8 C 5.444484 3.877474 0.000000 9 C 6.443293 4.978320 1.388084 0.000000 10 C 6.374625 5.115430 2.407029 1.391158 0.000000 11 C 5.283338 4.220351 2.782938 2.409603 1.389343 12 C 4.000013 2.833126 2.419496 2.788574 2.410809 13 C 6.025696 5.820951 5.270667 5.826323 6.244372 14 C 7.158913 7.068811 6.528378 7.060723 7.535902 15 C 7.374698 7.365596 7.208775 7.927058 8.521793 16 C 6.525731 6.514683 6.814291 7.737346 8.402721 17 C 5.260569 5.135971 5.622606 6.632045 7.269382 18 C 1.936963 3.080240 6.499724 7.259546 6.858913 19 O 1.710804 2.972047 6.514553 7.662314 7.792191 20 C 2.803865 2.940959 4.386353 5.234022 5.298104 21 N 2.101704 2.871246 5.125347 5.930578 5.794573 22 C 2.856413 3.686157 6.695148 7.916157 8.237032 23 H 4.423065 3.695114 2.904386 3.601815 3.961911 24 H 5.865399 4.252540 1.084968 2.152335 3.393790 25 H 7.459067 5.956952 2.143563 1.083704 2.151146 26 H 7.355431 6.162394 3.388280 2.147792 1.083862 27 H 5.605918 4.804395 3.866758 3.392419 2.148738 28 H 3.199177 2.370618 3.394669 3.871018 3.398915 29 H 6.171405 5.893660 4.962434 5.286148 5.547945 30 H 8.039254 7.957433 7.142615 7.499195 7.901398 31 H 8.380856 8.425452 8.229107 8.911970 9.522945 32 H 7.015539 7.067495 7.607023 8.610136 9.332931 33 H 4.757729 4.607730 5.583762 6.744294 7.422478 34 H 2.548812 4.016570 7.415479 8.144587 7.686518 35 H 2.542266 3.392968 6.916343 7.717914 7.366405 36 H 2.558748 3.257237 6.143202 6.722091 6.150563 37 H 3.182457 4.041556 6.641194 7.783022 8.076244 38 H 3.216164 3.481468 6.155158 7.453351 7.939893 39 H 3.716286 4.668277 7.754246 8.994540 9.327809 11 12 13 14 15 11 C 0.000000 12 C 1.390792 0.000000 13 C 6.165694 5.659106 0.000000 14 C 7.527793 7.046685 1.389091 0.000000 15 C 8.468445 7.814862 2.405079 1.389321 0.000000 16 C 8.250457 7.404600 2.775673 2.406336 1.390210 17 C 7.032649 6.101759 2.409394 2.783717 2.409961 18 C 5.562630 4.515887 7.564521 8.740506 9.088241 19 O 6.819303 5.496051 6.217116 7.116942 7.013143 20 C 4.546742 3.546107 3.295649 4.512509 5.007388 21 N 4.812114 3.778987 4.307250 5.444773 5.887935 22 C 7.433886 6.118718 5.658191 6.365499 6.036419 23 H 3.736402 3.084347 2.620985 3.993768 4.771929 24 H 3.867834 3.399509 5.276446 6.416031 6.947602 25 H 3.392563 3.872250 6.243142 7.364523 8.235954 26 H 2.147004 3.392060 6.924956 8.159379 9.232759 27 H 1.083821 2.144317 6.795262 8.142977 9.141874 28 H 2.160437 1.082732 5.967512 7.344496 8.044064 29 H 5.516934 5.223912 1.085828 2.147803 3.388942 30 H 7.975024 7.657205 2.145449 1.083861 2.149840 31 H 9.510661 8.888936 3.387406 2.146790 1.084027 32 H 9.163372 8.239860 3.859590 3.389121 2.148624 33 H 7.106190 6.025249 3.382822 3.866141 3.399200 34 H 6.364813 5.391805 7.883900 8.975119 9.295674 35 H 6.100428 5.035338 8.440133 9.621747 9.901091 36 H 4.798825 3.935219 7.571741 8.818139 9.322848 37 H 7.314525 6.089582 4.793530 5.423388 5.120097 38 H 7.274929 5.939701 5.543147 6.268039 5.890350 39 H 8.509889 7.187277 6.490814 7.046163 6.551883 16 17 18 19 20 16 C 0.000000 17 C 1.388617 0.000000 18 C 8.344132 7.105603 0.000000 19 O 5.977910 4.874360 3.191550 0.000000 20 C 4.503519 3.288400 4.273684 3.448395 0.000000 21 N 5.347878 4.188640 3.319219 2.913152 1.153967 22 C 4.885962 3.922295 4.542166 1.395578 3.548206 23 H 4.527050 3.382685 5.813067 5.195657 2.071654 24 H 6.481507 5.356874 7.123953 6.701201 4.770241 25 H 8.130850 7.132555 8.333661 8.602444 6.115349 26 H 9.232311 8.164308 7.708206 8.809851 6.213863 27 H 8.981500 7.783513 5.543376 7.229718 5.040940 28 H 7.557715 6.230995 3.464702 4.821913 3.326894 29 H 3.861471 3.393161 7.524828 6.635698 3.375370 30 H 3.390502 3.867551 9.523116 8.083252 5.317144 31 H 2.149536 3.392092 10.087555 7.920889 6.056306 32 H 1.083923 2.143183 8.868741 6.227500 5.305113 33 H 2.159995 1.082779 6.673228 4.185567 3.349799 34 H 8.595384 7.451775 1.093883 3.418101 4.669699 35 H 9.063421 7.799899 1.094565 3.557138 5.149241 36 H 8.697041 7.433355 1.094653 4.076400 4.351430 37 H 4.074668 3.192009 4.887469 2.074824 3.016812 38 H 4.642860 3.606004 5.035615 2.075515 3.695881 39 H 5.358827 4.605715 5.184721 2.043281 4.582841 21 22 23 24 25 21 N 0.000000 22 C 3.381143 0.000000 23 H 3.125853 5.122272 0.000000 24 H 5.616705 6.692411 3.223983 0.000000 25 H 6.894198 8.757604 4.307929 2.476788 0.000000 26 H 6.686526 9.271398 4.838223 4.288794 2.476814 27 H 5.111238 7.969214 4.504914 4.951643 4.288863 28 H 3.227918 5.635089 3.524247 4.284249 4.954622 29 H 4.342463 6.279391 2.392232 5.140837 5.699230 30 H 6.209766 7.384173 4.675892 7.080050 7.721933 31 H 6.893455 6.874965 5.834334 7.926794 9.159981 32 H 6.059125 4.987773 5.475930 7.189253 8.991434 33 H 4.121814 3.140136 3.702342 5.262431 7.300881 34 H 3.579353 4.739532 6.409213 8.043889 9.220651 35 H 4.277813 4.939428 6.581086 7.489231 8.777035 36 H 3.468623 5.353952 5.643965 6.898600 7.805218 37 H 2.967820 1.100807 4.643795 6.667830 8.599426 38 H 3.807820 1.098764 4.879897 6.006392 8.224821 39 H 4.342812 1.095015 6.179549 7.703689 9.823194 26 27 28 29 30 26 H 0.000000 27 H 2.475013 0.000000 28 H 4.295654 2.487414 0.000000 29 H 6.125425 6.072386 5.603514 0.000000 30 H 8.404741 8.524612 7.998905 2.470044 0.000000 31 H 10.195650 10.172113 9.121350 4.283711 2.476268 32 H 10.195350 9.914779 8.347871 4.945377 4.287020 33 H 8.391886 7.886681 6.074251 4.276146 4.949885 34 H 8.494055 6.249650 4.335067 7.863983 9.722207 35 H 8.224318 6.104949 4.021118 8.439064 10.446915 36 H 6.917697 4.635629 2.852931 7.376858 9.524569 37 H 9.069642 7.831960 5.668411 5.450313 6.412694 38 H 9.000831 7.934985 5.610756 6.206754 7.329779 39 H 10.363782 9.021317 6.662669 7.184574 8.059435 31 32 33 34 35 31 H 0.000000 32 H 2.476995 0.000000 33 H 4.297537 2.488764 0.000000 34 H 10.245530 9.091511 7.069330 0.000000 35 H 10.903411 9.517762 7.252199 1.762919 0.000000 36 H 10.346811 9.325917 7.111198 1.766553 1.761770 37 H 5.952240 4.278268 2.642251 4.994101 5.482674 38 H 6.749957 4.706458 2.642963 5.429868 5.338501 39 H 7.279123 5.260009 3.803196 5.237697 5.474748 36 37 38 39 36 H 0.000000 37 H 5.579378 0.000000 38 H 5.769554 1.772962 0.000000 39 H 6.100437 1.770573 1.776199 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2879354 0.2202671 0.1472395 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.9646476322 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.9334916906 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46482303 A.U. after 6 cycles Convg = 0.6405D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14633530D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030742 -0.000008996 -0.000062816 2 16 0.000026991 0.000040920 -0.000042497 3 7 -0.000024751 -0.000082314 -0.000079579 4 6 0.000073507 -0.000056386 -0.000051088 5 6 0.000023241 -0.000050265 -0.000040513 6 13 -0.000200775 -0.000067714 0.000134927 7 8 0.000022557 0.000034099 0.000057115 8 6 -0.000143164 -0.000019864 0.000069814 9 6 -0.000120362 -0.000014523 0.000069375 10 6 0.000090343 0.000038283 -0.000070572 11 6 0.000262587 0.000067218 -0.000210159 12 6 0.000278060 0.000024353 -0.000166836 13 6 0.000034462 0.000061364 0.000082620 14 6 0.000011705 0.000113790 0.000152648 15 6 0.000028256 0.000071648 0.000111367 16 6 -0.000028258 -0.000028939 -0.000004119 17 6 0.000036137 -0.000081104 -0.000070443 18 6 -0.000252395 -0.000169061 0.000452753 19 8 0.000058312 0.000042382 -0.000142307 20 6 -0.000057007 -0.000039430 -0.000043451 21 7 -0.000226956 0.000071701 -0.000002321 22 6 0.000086941 0.000074928 -0.000216291 23 1 0.000001416 -0.000003932 -0.000004350 24 1 -0.000019729 -0.000000086 0.000023834 25 1 -0.000019710 -0.000000779 0.000018303 26 1 0.000006828 0.000010190 -0.000009078 27 1 0.000031113 0.000007563 -0.000034616 28 1 0.000034606 0.000000523 -0.000024545 29 1 -0.000001903 0.000011913 0.000004163 30 1 0.000004680 0.000020786 0.000015486 31 1 0.000012480 0.000012204 0.000013363 32 1 0.000009759 -0.000007780 0.000002876 33 1 0.000002864 -0.000012224 -0.000004334 34 1 -0.000040858 -0.000027554 0.000024879 35 1 -0.000005252 -0.000018864 0.000060722 36 1 -0.000043374 -0.000015657 0.000048352 37 1 -0.000011302 0.000031222 -0.000013274 38 1 0.000009236 -0.000026272 -0.000005572 39 1 0.000018973 -0.000003342 -0.000043836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452753 RMS 0.000089669 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000029 Magnitude of corrector gradient = 0.0009532823 Magnitude of analytic gradient = 0.0009699167 Magnitude of difference = 0.0001660892 Angle between gradients (degrees)= 9.8590 Pt 30 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.908991 -1.383070 -0.651982 2 16 0 1.092164 0.001774 -1.503850 3 7 0 -0.452125 -0.162314 -1.183439 4 6 0 -0.883862 -0.573314 0.139788 5 6 0 -2.394914 -0.717095 0.212896 6 13 0 1.318278 2.554342 0.379818 7 8 0 1.797394 1.197897 -0.708363 8 6 0 1.679468 -2.648856 -1.181441 9 6 0 2.207105 -3.760748 -0.539507 10 6 0 2.943800 -3.604450 0.630162 11 6 0 3.164201 -2.335579 1.151360 12 6 0 2.652470 -1.214515 0.506750 13 6 0 -2.960657 -1.626726 1.099944 14 6 0 -4.341462 -1.755994 1.179066 15 6 0 -5.157871 -0.973649 0.371847 16 6 0 -4.591131 -0.065723 -0.515360 17 6 0 -3.211020 0.063722 -0.598516 18 6 0 2.846382 3.213724 1.370758 19 8 0 0.118843 3.605399 -0.239453 20 6 0 -0.415643 0.467100 1.086007 21 7 0 0.107608 1.353201 1.608228 22 6 0 -1.157328 3.401545 -0.766196 23 1 0 -0.417558 -1.512736 0.475981 24 1 0 1.089717 -2.762936 -2.084938 25 1 0 2.041288 -4.749162 -0.951749 26 1 0 3.351922 -4.474241 1.131790 27 1 0 3.741018 -2.213473 2.060763 28 1 0 2.834460 -0.217004 0.886433 29 1 0 -2.322320 -2.243860 1.724978 30 1 0 -4.777757 -2.471307 1.866604 31 1 0 -6.235405 -1.075916 0.431348 32 1 0 -5.226161 0.541822 -1.149772 33 1 0 -2.750520 0.748410 -1.299618 34 1 0 2.543297 3.919842 2.149266 35 1 0 3.544235 3.737105 0.709639 36 1 0 3.403995 2.405556 1.854644 37 1 0 -1.817716 2.884252 -0.053328 38 1 0 -1.133266 2.802233 -1.686870 39 1 0 -1.617959 4.367067 -1.000128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819528 0.000000 3 N 2.710639 1.585691 0.000000 4 C 3.013741 2.633810 1.451292 0.000000 5 C 4.440173 3.952683 2.456005 1.519636 0.000000 6 Al 4.113000 3.180399 3.599767 3.832658 4.951561 7 O 2.583994 1.600269 2.671368 3.323505 4.700144 8 C 1.391123 2.733992 3.275146 3.553053 4.719795 9 C 2.398931 4.040993 4.520495 4.491687 5.568528 10 C 2.765727 4.581202 5.164277 4.907061 6.083814 11 C 2.394758 4.099597 4.822051 4.529423 5.865489 12 C 1.387022 2.820714 3.688140 3.612679 5.080341 13 C 5.180935 5.084989 3.694736 2.518860 1.390809 14 C 6.523801 6.309682 4.821638 3.799188 2.408703 15 C 7.152370 6.597926 5.022074 4.298985 2.779392 16 C 6.633675 5.769013 4.193689 3.798777 2.403749 17 C 5.320768 4.397824 2.829262 2.523206 1.390717 18 C 5.108884 4.653738 5.366722 5.456342 6.653057 19 O 5.315980 3.941087 3.925911 4.314033 5.020712 20 C 3.442043 3.032717 2.355394 1.482236 2.466203 21 N 3.980039 3.532809 3.225445 2.617401 3.534925 22 C 5.684003 4.142799 3.656842 4.085962 4.410604 23 H 2.588811 2.914229 2.139744 1.101353 2.147602 24 H 2.151419 2.825118 3.154871 3.693084 4.648458 25 H 3.382002 4.876171 5.225894 5.213988 6.106869 26 H 3.849575 5.664611 6.198691 5.843216 6.927239 27 H 3.377110 4.962884 5.684589 5.269705 6.580534 28 H 2.140776 2.965959 3.884456 3.809246 5.296234 29 H 4.928984 5.208349 4.036007 2.715274 2.150041 30 H 7.227733 7.206390 5.774539 4.663334 3.389683 31 H 8.221870 7.655043 6.073593 5.382994 3.863399 32 H 7.406984 6.351241 4.825802 4.664982 3.384922 33 H 5.164657 3.919872 2.474982 2.702453 2.135850 34 H 6.030772 5.549982 6.061640 5.997656 7.045328 35 H 5.544748 4.986471 5.895771 6.205843 7.440440 36 H 4.782458 4.733098 5.540178 5.495463 6.787756 37 H 5.697085 4.345123 3.524706 3.586661 3.657011 38 H 5.276655 3.581704 3.083170 3.846193 4.193631 39 H 6.754603 5.162779 4.680605 5.123053 5.284297 6 7 8 9 10 6 Al 0.000000 7 O 1.803783 0.000000 8 C 5.444379 3.877527 0.000000 9 C 6.443255 4.978407 1.388086 0.000000 10 C 6.374615 5.115509 2.406990 1.391141 0.000000 11 C 5.283373 4.220448 2.782901 2.409600 1.389337 12 C 4.000058 2.833264 2.419516 2.788603 2.410787 13 C 6.025712 5.821299 5.270695 5.826458 6.244574 14 C 7.158943 7.069188 6.528460 7.060897 7.536122 15 C 7.374774 7.366015 7.208899 7.927254 8.522025 16 C 6.525887 6.515154 6.814444 7.737557 8.402974 17 C 5.260690 5.136402 5.622699 6.632203 7.269590 18 C 1.936968 3.080045 6.499635 7.259549 6.858970 19 O 1.710808 2.972117 6.514492 7.662310 7.792210 20 C 2.803883 2.941319 4.386342 5.234100 5.298223 21 N 2.101774 2.871601 5.125374 5.930694 5.794731 22 C 2.856523 3.686433 6.695311 7.916390 8.237294 23 H 4.423064 3.695431 2.904364 3.601892 3.962041 24 H 5.865212 4.252524 1.084955 2.152334 3.393750 25 H 7.459021 5.957032 2.143585 1.083698 2.151124 26 H 7.355417 6.162457 3.388241 2.147769 1.083851 27 H 5.606006 4.804495 3.866708 3.392396 2.148719 28 H 3.199348 2.370828 3.394704 3.871046 3.398885 29 H 6.171398 5.893970 4.962419 5.286258 5.548139 30 H 8.039236 7.957771 7.142678 7.499354 7.901597 31 H 8.380905 8.425855 8.229243 8.912175 9.523173 32 H 7.015666 7.067928 7.607177 8.610341 9.333167 33 H 4.757837 4.608161 5.583921 6.744502 7.422716 34 H 2.548766 4.016391 7.415363 8.144568 7.686550 35 H 2.542164 3.392604 6.916216 7.717907 7.366497 36 H 2.558801 3.257086 6.143199 6.722188 6.150716 37 H 3.182910 4.042510 6.642155 7.784059 8.077279 38 H 3.216010 3.481399 6.154779 7.453002 7.939565 39 H 3.716411 4.668340 7.754294 8.994702 9.328053 11 12 13 14 15 11 C 0.000000 12 C 1.390746 0.000000 13 C 6.165956 5.659417 0.000000 14 C 7.528059 7.047007 1.389098 0.000000 15 C 8.468730 7.815219 2.405075 1.389313 0.000000 16 C 8.250780 7.405011 2.775676 2.406331 1.390201 17 C 7.032933 6.102132 2.409370 2.783715 2.409974 18 C 5.562725 4.515906 7.564721 8.740706 9.088453 19 O 6.819368 5.496149 6.217108 7.116955 7.013208 20 C 4.546929 3.546362 3.295664 4.512524 5.007446 21 N 4.812337 3.779252 4.307269 5.444768 5.887966 22 C 7.434192 6.119065 5.658444 6.365765 6.036705 23 H 3.736604 3.084632 2.621007 3.993811 4.772005 24 H 3.867783 3.399508 5.276361 6.416024 6.947640 25 H 3.392548 3.872272 6.243277 7.364708 8.236158 26 H 2.146975 3.392009 6.925172 8.159611 9.232997 27 H 1.083809 2.144251 6.795579 8.143290 9.142201 28 H 2.160387 1.082731 5.967938 7.344929 8.044543 29 H 5.517188 5.224191 1.085816 2.147783 3.388916 30 H 7.975255 7.657480 2.145445 1.083851 2.149830 31 H 9.510929 8.889276 3.387387 2.146767 1.084011 32 H 9.163669 8.240244 3.859577 3.389121 2.148637 33 H 7.106490 6.025640 3.382798 3.866136 3.399209 34 H 6.364874 5.391790 7.884099 8.975317 9.295885 35 H 6.100576 5.035370 8.440181 9.621784 9.901110 36 H 4.799007 3.935292 7.572164 8.818561 9.323265 37 H 7.315559 6.090660 4.794296 5.424018 5.120626 38 H 7.274674 5.939531 5.542687 6.267659 5.890081 39 H 8.510195 7.187580 6.491433 7.046861 6.552599 16 17 18 19 20 16 C 0.000000 17 C 1.388660 0.000000 18 C 8.344388 7.105819 0.000000 19 O 5.978053 4.874463 3.191498 0.000000 20 C 4.503663 3.288535 4.273854 3.448396 0.000000 21 N 5.348001 4.188766 3.319461 2.913151 1.153984 22 C 4.886294 3.922605 4.542195 1.395574 3.548481 23 H 4.527175 3.382778 5.813205 5.195659 2.071687 24 H 6.481556 5.356844 7.123775 6.701052 4.770130 25 H 8.131052 7.132697 8.333653 8.602433 6.115419 26 H 9.232563 8.164513 7.708274 8.809864 6.213976 27 H 8.981867 7.783843 5.543551 7.229829 5.041176 28 H 7.558261 6.231509 3.464767 4.822133 3.327310 29 H 3.861463 3.393133 7.525036 6.635669 3.375353 30 H 3.390489 3.867539 9.523283 8.083225 5.317105 31 H 2.149508 3.392094 10.087733 7.920931 6.056329 32 H 1.083907 2.143189 8.868939 6.227620 5.305223 33 H 2.160028 1.082775 6.673379 4.185640 3.349925 34 H 8.595640 7.451988 1.093864 3.418016 4.669825 35 H 9.063460 7.799903 1.094534 3.556886 5.149293 36 H 8.697481 7.433747 1.094629 4.076407 4.351786 37 H 4.075249 3.192791 4.887779 2.074839 3.017700 38 H 4.642676 3.605693 5.035475 2.075541 3.695495 39 H 5.359514 4.606291 5.184751 2.043342 4.583369 21 22 23 24 25 21 N 0.000000 22 C 3.381370 0.000000 23 H 3.125921 5.122540 0.000000 24 H 5.616636 6.692466 3.223846 0.000000 25 H 6.894305 8.757830 4.307991 2.476833 0.000000 26 H 6.686677 9.271660 4.838345 4.288762 2.476788 27 H 5.111519 7.969562 4.505144 4.951580 4.288826 28 H 3.228352 5.635552 3.524629 4.284267 4.954643 29 H 4.342468 6.279630 2.392207 5.140710 5.699340 30 H 6.209703 7.384411 4.675898 7.080041 7.722118 31 H 6.893437 6.875219 5.834394 7.926863 9.160204 32 H 6.059208 4.988041 5.476034 7.189317 8.991638 33 H 4.121921 3.140370 3.702464 5.262480 7.301078 34 H 3.579518 4.739534 6.409325 8.043687 9.220626 35 H 4.277951 4.939168 6.581127 7.488982 8.777004 36 H 3.469055 5.354107 5.644289 6.898514 7.805306 37 H 2.968460 1.100857 4.644794 6.668683 8.600470 38 H 3.807510 1.098815 4.879459 6.005932 8.224462 39 H 4.343327 1.095052 6.179963 7.703588 9.823343 26 27 28 29 30 26 H 0.000000 27 H 2.474966 0.000000 28 H 4.295583 2.487325 0.000000 29 H 6.125642 6.072704 5.603898 0.000000 30 H 8.404961 8.524887 7.999278 2.470012 0.000000 31 H 10.195885 10.172416 9.121803 4.283668 2.476251 32 H 10.195584 9.915115 8.348387 4.945353 4.287020 33 H 8.392117 7.887013 6.074771 4.276122 4.949871 34 H 8.494102 6.249794 4.335092 7.864189 9.722372 35 H 8.224440 6.105214 4.021197 8.439155 10.446937 36 H 6.917864 4.635893 2.853003 7.377301 9.524967 37 H 9.070672 7.832988 5.669540 5.451103 6.413266 38 H 9.000491 7.934779 5.610752 6.206257 7.329374 39 H 10.364050 9.021707 6.663097 7.185172 8.060139 31 32 33 34 35 31 H 0.000000 32 H 2.477012 0.000000 33 H 4.297538 2.488761 0.000000 34 H 10.245705 9.091708 7.069461 0.000000 35 H 10.903394 9.517726 7.252128 1.762894 0.000000 36 H 10.347196 9.326287 7.111509 1.766540 1.761739 37 H 5.952631 4.278629 2.642950 4.994227 5.482700 38 H 6.749720 4.706350 2.642663 5.429743 5.338189 39 H 7.279836 5.260610 3.803560 5.237819 5.474340 36 37 38 39 36 H 0.000000 37 H 5.579944 0.000000 38 H 5.769438 1.773037 0.000000 39 H 6.100596 1.770615 1.776301 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2879338 0.2202544 0.1472321 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.9290955810 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.8979412605 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46482297 A.U. after 6 cycles Convg = 0.6284D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14629239D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040199 0.000007209 -0.000052971 2 16 0.000048169 0.000035184 -0.000064270 3 7 0.000024552 -0.000057277 -0.000056994 4 6 0.000025330 -0.000053227 -0.000048991 5 6 0.000024843 -0.000044341 -0.000025160 6 13 -0.000194453 -0.000056207 0.000131330 7 8 -0.000034656 -0.000000813 0.000063337 8 6 -0.000143855 -0.000017193 0.000070874 9 6 -0.000121699 -0.000007325 0.000070887 10 6 0.000092792 0.000031140 -0.000066742 11 6 0.000279008 0.000053272 -0.000198914 12 6 0.000242602 0.000044646 -0.000197243 13 6 0.000030682 0.000057861 0.000080598 14 6 0.000028263 0.000116697 0.000147991 15 6 0.000027411 0.000074305 0.000107250 16 6 0.000025200 -0.000026854 0.000002306 17 6 0.000025522 -0.000083512 -0.000062861 18 6 -0.000278443 -0.000175041 0.000454777 19 8 0.000056909 0.000044218 -0.000143617 20 6 -0.000046820 -0.000020465 -0.000047790 21 7 -0.000234037 0.000042461 -0.000026957 22 6 0.000066720 0.000052633 -0.000217479 23 1 0.000002833 -0.000003522 -0.000003279 24 1 -0.000025892 -0.000003191 0.000016932 25 1 -0.000022674 -0.000002828 0.000014946 26 1 0.000009487 0.000002871 -0.000005661 27 1 0.000036845 0.000006162 -0.000027116 28 1 0.000030199 0.000002889 -0.000026878 29 1 0.000002920 0.000008120 0.000010090 30 1 0.000002296 0.000016862 0.000019270 31 1 0.000000633 0.000009828 0.000013386 32 1 0.000001421 -0.000004726 -0.000002503 33 1 0.000002207 -0.000012241 -0.000011405 34 1 -0.000039371 -0.000018504 0.000035573 35 1 0.000008072 -0.000008668 0.000049584 36 1 -0.000037595 -0.000025754 0.000054318 37 1 0.000006502 0.000044983 -0.000031997 38 1 0.000004318 -0.000005383 0.000017677 39 1 0.000033561 -0.000024267 -0.000042300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454777 RMS 0.000089247 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001542 Magnitude of corrector gradient = 0.0009581147 Magnitude of analytic gradient = 0.0009653590 Magnitude of difference = 0.0000596716 Angle between gradients (degrees)= 3.5292 Pt 30 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.909036 -1.383096 -0.652013 2 16 0 1.092164 0.001729 -1.503862 3 7 0 -0.452108 -0.162359 -1.183380 4 6 0 -0.883848 -0.573302 0.139866 5 6 0 -2.394910 -0.717065 0.212960 6 13 0 1.318288 2.554336 0.379742 7 8 0 1.797425 1.197886 -0.708431 8 6 0 1.679533 -2.648878 -1.181489 9 6 0 2.207130 -3.760777 -0.539534 10 6 0 2.943765 -3.604486 0.630170 11 6 0 3.164169 -2.335617 1.151368 12 6 0 2.652478 -1.214546 0.506734 13 6 0 -2.960684 -1.626704 1.099979 14 6 0 -4.341494 -1.755993 1.179035 15 6 0 -5.157881 -0.973654 0.371787 16 6 0 -4.591109 -0.065700 -0.515372 17 6 0 -3.210995 0.063759 -0.598470 18 6 0 2.846304 3.213755 1.370843 19 8 0 0.118835 3.605402 -0.239480 20 6 0 -0.415626 0.467150 1.086043 21 7 0 0.107614 1.353272 1.608230 22 6 0 -1.157375 3.401618 -0.766135 23 1 0 -0.417555 -1.512717 0.476097 24 1 0 1.089814 -2.762948 -2.085003 25 1 0 2.041321 -4.749191 -0.951779 26 1 0 3.351846 -4.474283 1.131823 27 1 0 3.740956 -2.213521 2.060787 28 1 0 2.834479 -0.217041 0.886413 29 1 0 -2.322368 -2.243836 1.725038 30 1 0 -4.777809 -2.471321 1.866544 31 1 0 -6.235419 -1.075948 0.431226 32 1 0 -5.226119 0.541846 -1.149806 33 1 0 -2.750478 0.748454 -1.299553 34 1 0 2.543011 3.919765 2.149391 35 1 0 3.544262 3.737277 0.709888 36 1 0 3.403903 2.405596 1.854790 37 1 0 -1.817698 2.884244 -0.053347 38 1 0 -1.133430 2.802489 -1.686869 39 1 0 -1.617998 4.367121 -0.999870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819524 0.000000 3 N 2.710637 1.585689 0.000000 4 C 3.013808 2.633842 1.451294 0.000000 5 C 4.440239 3.952698 2.456001 1.519644 0.000000 6 Al 4.113012 3.180393 3.599734 3.832631 4.951537 7 O 2.584010 1.600280 2.671374 3.323543 4.700177 8 C 1.391122 2.733979 3.275161 3.553156 4.719902 9 C 2.398932 4.040981 4.520476 4.491740 5.568591 10 C 2.765724 4.581190 5.164219 4.907046 6.083807 11 C 2.394752 4.099590 4.821988 4.529385 5.865465 12 C 1.387015 2.820710 3.688095 3.612670 5.080345 13 C 5.181022 5.085013 3.694724 2.518873 1.390808 14 C 6.523873 6.309688 4.821618 3.799204 2.408706 15 C 7.152420 6.597915 5.022055 4.299003 2.779402 16 C 6.633708 5.768990 4.193674 3.798787 2.403754 17 C 5.320806 4.397813 2.829259 2.523212 1.390719 18 C 5.108958 4.653821 5.366724 5.456293 6.652996 19 O 5.316024 3.941128 3.925932 4.314028 5.020690 20 C 3.442136 3.032763 2.355397 1.482236 2.466212 21 N 3.980141 3.532863 3.225448 2.617398 3.534925 22 C 5.684134 4.142935 3.656969 4.086030 4.410631 23 H 2.588911 2.914281 2.139749 1.101354 2.147611 24 H 2.151413 2.825096 3.154919 3.693228 4.648609 25 H 3.382004 4.876160 5.225884 5.214053 6.106947 26 H 3.849573 5.664599 6.198623 5.843179 6.927207 27 H 3.377102 4.962877 5.684512 5.269636 6.580478 28 H 2.140767 2.965963 3.884417 3.809227 5.296232 29 H 4.929099 5.208395 4.036003 2.715289 2.150040 30 H 7.227811 7.206399 5.774516 4.663349 3.389685 31 H 8.221916 7.655026 6.073573 5.383016 3.863412 32 H 7.406999 6.351203 4.825786 4.664990 3.384928 33 H 5.164677 3.919852 2.474991 2.702458 2.135854 34 H 6.030765 5.549975 6.061505 5.997433 7.045071 35 H 5.544995 4.986762 5.895982 6.205979 7.440555 36 H 4.782560 4.733208 5.540189 5.495417 6.787698 37 H 5.697117 4.345133 3.524712 3.586646 3.656982 38 H 5.276992 3.582040 3.083508 3.846455 4.193798 39 H 6.754700 5.162909 4.680722 5.123061 5.284269 6 7 8 9 10 6 Al 0.000000 7 O 1.803787 0.000000 8 C 5.444389 3.877534 0.000000 9 C 6.443272 4.978425 1.388086 0.000000 10 C 6.374635 5.115537 2.406985 1.391138 0.000000 11 C 5.283401 4.220484 2.782894 2.409596 1.389335 12 C 4.000083 2.833297 2.419509 2.788602 2.410787 13 C 6.025731 5.821361 5.270821 5.826541 6.244587 14 C 7.158976 7.069247 6.528559 7.060958 7.536125 15 C 7.374791 7.366052 7.208971 7.927291 8.522013 16 C 6.525856 6.515158 6.814504 7.737586 8.402952 17 C 5.260635 5.136400 5.622773 6.632241 7.269570 18 C 1.936994 3.080139 6.499709 7.259626 6.859045 19 O 1.710808 2.972156 6.514536 7.662349 7.792240 20 C 2.803866 2.941378 4.386459 5.234187 5.298259 21 N 2.101778 2.871675 5.125491 5.930797 5.794800 22 C 2.856541 3.686544 6.695451 7.916510 8.237384 23 H 4.423048 3.695485 2.904519 3.601980 3.962034 24 H 5.865209 4.252513 1.084951 2.152332 3.393742 25 H 7.459037 5.957048 2.143589 1.083697 2.151120 26 H 7.355438 6.162488 3.388237 2.147767 1.083851 27 H 5.606041 4.804537 3.866698 3.392387 2.148711 28 H 3.199387 2.370870 3.394695 3.871041 3.398880 29 H 6.171439 5.894057 4.962577 5.286374 5.548177 30 H 8.039291 7.957843 7.142779 7.499419 7.901607 31 H 8.380937 8.425896 8.229303 8.912201 9.523157 32 H 7.015618 7.067911 7.607218 8.610354 9.333134 33 H 4.757741 4.608127 5.583978 6.744530 7.422690 34 H 2.548725 4.016425 7.415351 8.144560 7.686546 35 H 2.542304 3.392872 6.916466 7.718147 7.366711 36 H 2.558844 3.257213 6.143301 6.722292 6.150813 37 H 3.182895 4.042530 6.642196 7.784081 8.077273 38 H 3.216113 3.481666 6.155125 7.453333 7.939868 39 H 3.716355 4.668415 7.754414 8.994790 9.328088 11 12 13 14 15 11 C 0.000000 12 C 1.390748 0.000000 13 C 6.165957 5.659452 0.000000 14 C 7.528062 7.047042 1.389101 0.000000 15 C 8.468719 7.815238 2.405080 1.389313 0.000000 16 C 8.250750 7.405005 2.775676 2.406328 1.390202 17 C 7.032898 6.102119 2.409366 2.783711 2.409977 18 C 5.562799 4.515983 7.564689 8.740688 9.088426 19 O 6.819401 5.496188 6.217114 7.116971 7.013211 20 C 4.546944 3.546401 3.295715 4.512588 5.007500 21 N 4.812396 3.779327 4.307322 5.444842 5.888023 22 C 7.434273 6.119162 5.658474 6.365788 6.036714 23 H 3.736564 3.084631 2.621016 3.993820 4.772018 24 H 3.867771 3.399495 5.276523 6.416152 6.947739 25 H 3.392543 3.872271 6.243372 7.364777 8.236201 26 H 2.146974 3.392011 6.925154 8.159584 9.232958 27 H 1.083805 2.144251 6.795549 8.143268 9.142171 28 H 2.160385 1.082727 5.967971 7.344971 8.044571 29 H 5.517211 5.224250 1.085817 2.147785 3.388921 30 H 7.975268 7.657527 2.145447 1.083851 2.149828 31 H 9.510922 8.889298 3.387396 2.146773 1.084014 32 H 9.163631 8.240226 3.859577 3.389119 2.148638 33 H 7.106445 6.025610 3.382797 3.866134 3.399209 34 H 6.364880 5.391795 7.883859 8.975090 9.295653 35 H 6.100772 5.035584 8.440307 9.621916 9.901236 36 H 4.799102 3.935394 7.572130 8.818540 9.323239 37 H 7.315551 6.090669 4.794291 5.424031 5.120638 38 H 7.274962 5.939828 5.542845 6.267762 5.890121 39 H 8.510208 7.187616 6.491387 7.046814 6.552564 16 17 18 19 20 16 C 0.000000 17 C 1.388661 0.000000 18 C 8.344324 7.105740 0.000000 19 O 5.978016 4.874410 3.191491 0.000000 20 C 4.503678 3.288525 4.273773 3.448374 0.000000 21 N 5.348006 4.188739 3.319363 2.913116 1.153981 22 C 4.886277 3.922598 4.542181 1.395566 3.548501 23 H 4.527186 3.382791 5.813165 5.195662 2.071693 24 H 6.481649 5.356959 7.123840 6.701092 4.770263 25 H 8.131093 7.132751 8.333731 8.602473 6.115514 26 H 9.232518 8.164473 7.708348 8.809889 6.213992 27 H 8.981817 7.783783 5.543622 7.229858 5.041160 28 H 7.558258 6.231491 3.464848 4.822181 3.327334 29 H 3.861463 3.393131 7.525020 6.635690 3.375415 30 H 3.390485 3.867535 9.523282 8.083255 5.317183 31 H 2.149513 3.392101 10.087722 7.920949 6.056396 32 H 1.083908 2.143190 8.868866 6.227567 5.305228 33 H 2.160025 1.082775 6.673282 4.185554 3.349887 34 H 8.595380 7.451719 1.093880 3.417918 4.669560 35 H 9.063562 7.800003 1.094570 3.557000 5.149363 36 H 8.697425 7.433678 1.094642 4.076417 4.351707 37 H 4.075223 3.192737 4.887721 2.074819 3.017675 38 H 4.642678 3.605764 5.035576 2.075517 3.695686 39 H 5.359481 4.606267 5.184643 2.043281 4.583286 21 22 23 24 25 21 N 0.000000 22 C 3.381350 0.000000 23 H 3.125927 5.122612 0.000000 24 H 5.616756 6.692618 3.224046 0.000000 25 H 6.894412 8.757956 4.308093 2.476838 0.000000 26 H 6.686733 9.271739 4.838310 4.288756 2.476781 27 H 5.111555 7.969624 4.505062 4.951565 4.288814 28 H 3.228419 5.635646 3.524608 4.284252 4.954637 29 H 4.342539 6.279674 2.392216 5.140902 5.699468 30 H 6.209798 7.384440 4.675903 7.080167 7.722187 31 H 6.893513 6.875232 5.834408 7.926942 9.160232 32 H 6.059198 4.988003 5.476046 7.189386 8.991662 33 H 4.121856 3.140349 3.702480 5.262577 7.301123 34 H 3.579232 4.739370 6.409113 8.043664 9.220615 35 H 4.277973 4.939302 6.581269 7.489236 8.777250 36 H 3.468962 5.354117 5.644247 6.898610 7.805411 37 H 2.968424 1.100804 4.644779 6.668735 8.600496 38 H 3.807636 1.098763 4.879744 6.006281 8.224796 39 H 4.343179 1.094990 6.179970 7.703742 9.823445 26 27 28 29 30 26 H 0.000000 27 H 2.474960 0.000000 28 H 4.295580 2.487325 0.000000 29 H 6.125643 6.072688 5.603951 0.000000 30 H 8.404937 8.524878 7.999335 2.470013 0.000000 31 H 10.195841 10.172394 9.121841 4.283676 2.476254 32 H 10.195532 9.915059 8.348374 4.945354 4.287018 33 H 8.392076 7.886945 6.074733 4.276124 4.949868 34 H 8.494098 6.249810 4.335116 7.863967 9.722160 35 H 8.224645 6.105376 4.021391 8.439289 10.447077 36 H 6.917957 4.635977 2.853107 7.377279 9.524960 37 H 9.070653 7.832969 5.669557 5.451105 6.413292 38 H 9.000785 7.935043 5.611029 6.206455 7.329482 39 H 10.364068 9.021688 6.663119 7.185125 8.060088 31 32 33 34 35 31 H 0.000000 32 H 2.477016 0.000000 33 H 4.297541 2.488757 0.000000 34 H 10.245491 9.091448 7.069191 0.000000 35 H 10.903530 9.517817 7.252219 1.762945 0.000000 36 H 10.347185 9.326224 7.111428 1.766531 1.761782 37 H 5.952662 4.278595 2.642859 4.994011 5.482775 38 H 6.749733 4.706278 2.642710 5.429679 5.338453 39 H 7.279809 5.260584 3.803560 5.237554 5.474386 36 37 38 39 36 H 0.000000 37 H 5.579894 0.000000 38 H 5.769598 1.772935 0.000000 39 H 6.100504 1.770511 1.776189 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2879292 0.2202539 0.1472311 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.9220383851 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.8908844993 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46482291 A.U. after 5 cycles Convg = 0.7605D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14631594D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036176 0.000006798 -0.000056105 2 16 0.000047564 0.000038934 -0.000062127 3 7 0.000022584 -0.000055507 -0.000058147 4 6 0.000025673 -0.000053048 -0.000049838 5 6 0.000025895 -0.000043534 -0.000027355 6 13 -0.000187587 -0.000051751 0.000135159 7 8 -0.000037756 -0.000002511 0.000066052 8 6 -0.000144708 -0.000018197 0.000072940 9 6 -0.000123026 -0.000006826 0.000069729 10 6 0.000094693 0.000029310 -0.000065843 11 6 0.000278644 0.000054829 -0.000200129 12 6 0.000245925 0.000042790 -0.000192614 13 6 0.000029527 0.000056735 0.000081230 14 6 0.000029647 0.000117346 0.000147789 15 6 0.000027522 0.000074739 0.000107744 16 6 0.000025120 -0.000027393 0.000001396 17 6 0.000025687 -0.000083712 -0.000062939 18 6 -0.000267863 -0.000168270 0.000451287 19 8 0.000064521 0.000040808 -0.000142421 20 6 -0.000051277 -0.000029097 -0.000053407 21 7 -0.000229018 0.000047829 -0.000023148 22 6 0.000086253 0.000053063 -0.000210706 23 1 0.000002887 -0.000003329 -0.000003461 24 1 -0.000027201 -0.000003871 0.000014535 25 1 -0.000022871 -0.000002862 0.000014250 26 1 0.000009583 0.000003504 -0.000005900 27 1 0.000037910 0.000006978 -0.000024990 28 1 0.000029842 0.000005600 -0.000025086 29 1 0.000002684 0.000007998 0.000009644 30 1 0.000002362 0.000016468 0.000019702 31 1 0.000003103 0.000010420 0.000013711 32 1 0.000001989 -0.000004909 -0.000002026 33 1 0.000002314 -0.000012580 -0.000010942 34 1 -0.000035612 -0.000021485 0.000027209 35 1 -0.000009359 -0.000020110 0.000063245 36 1 -0.000041122 -0.000021497 0.000048116 37 1 -0.000009140 0.000028886 -0.000006392 38 1 0.000011446 -0.000024996 -0.000009974 39 1 0.000016990 0.000012452 -0.000050188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451287 RMS 0.000088610 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000212 Magnitude of corrector gradient = 0.0009607792 Magnitude of analytic gradient = 0.0009584602 Magnitude of difference = 0.0000223663 Angle between gradients (degrees)= 1.3283 Pt 30 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17215 NET REACTION COORDINATE UP TO THIS POINT = 5.12532 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.909953 -1.382933 -0.653405 2 16 0 1.092608 0.002104 -1.504453 3 7 0 -0.451606 -0.163565 -1.184652 4 6 0 -0.883208 -0.574636 0.138628 5 6 0 -2.394262 -0.718160 0.212302 6 13 0 1.316178 2.553749 0.381256 7 8 0 1.796718 1.197849 -0.707230 8 6 0 1.675925 -2.649298 -1.179665 9 6 0 2.204074 -3.760930 -0.537739 10 6 0 2.946069 -3.603720 0.628523 11 6 0 3.171070 -2.334271 1.146367 12 6 0 2.658563 -1.213478 0.501865 13 6 0 -2.959910 -1.625275 1.101994 14 6 0 -4.340748 -1.753074 1.182720 15 6 0 -5.157186 -0.971798 0.374473 16 6 0 -4.590482 -0.066390 -0.515330 17 6 0 -3.210341 0.061674 -0.600037 18 6 0 2.839584 3.209370 1.382024 19 8 0 0.119998 3.606187 -0.242128 20 6 0 -0.416873 0.466470 1.084731 21 7 0 0.102685 1.354269 1.607735 22 6 0 -1.155251 3.402875 -0.771481 23 1 0 -0.416641 -1.513802 0.475097 24 1 0 1.081959 -2.763963 -2.080347 25 1 0 2.034620 -4.749860 -0.947314 26 1 0 3.354639 -4.473319 1.130124 27 1 0 3.751998 -2.211536 2.053087 28 1 0 2.843341 -0.215417 0.878848 29 1 0 -2.321511 -2.241454 1.727915 30 1 0 -4.777077 -2.466391 1.872317 31 1 0 -6.234759 -1.072916 0.435278 32 1 0 -5.225578 0.540382 -1.150419 33 1 0 -2.749830 0.744697 -1.302761 34 1 0 2.531794 3.914703 2.159465 35 1 0 3.543594 3.732487 0.727168 36 1 0 3.391746 2.399318 1.869185 37 1 0 -1.819838 2.894078 -0.056371 38 1 0 -1.130606 2.796046 -1.687255 39 1 0 -1.611501 4.368220 -1.014753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819523 0.000000 3 N 2.710358 1.585660 0.000000 4 C 3.013703 2.633665 1.451320 0.000000 5 C 4.440455 3.952758 2.456211 1.519642 0.000000 6 Al 4.113460 3.180687 3.600128 3.831834 4.949878 7 O 2.583825 1.600356 2.671393 3.322527 4.699037 8 C 1.391186 2.734169 3.271893 3.548419 4.715220 9 C 2.398907 4.041079 4.517983 4.487901 5.564684 10 C 2.765641 4.581143 5.163959 4.907006 6.084311 11 C 2.394710 4.099450 4.823835 4.533102 5.870026 12 C 1.387005 2.820491 3.690503 3.617209 5.085296 13 C 5.182250 5.085748 3.695529 2.518850 1.390815 14 C 6.525306 6.310539 4.822490 3.799135 2.408643 15 C 7.153322 6.598392 5.022608 4.298866 2.779276 16 C 6.633852 5.768931 4.193773 3.798665 2.403670 17 C 5.320445 4.397372 2.828979 2.523106 1.390691 18 C 5.108467 4.655129 5.366233 5.451964 6.647322 19 O 5.316427 3.940665 3.927609 4.316327 5.022747 20 C 3.443186 3.032828 2.355472 1.482053 2.464659 21 N 3.983873 3.534687 3.226218 2.617428 3.532271 22 C 5.684486 4.141903 3.658596 4.089365 4.414284 23 H 2.589147 2.914519 2.139890 1.101331 2.147812 24 H 2.151507 2.825402 3.148994 3.684954 4.639576 25 H 3.382029 4.876367 5.222236 5.208213 6.100354 26 H 3.849491 5.664556 6.198360 5.843127 6.927733 27 H 3.377101 4.962726 5.687480 5.275389 6.587501 28 H 2.140585 2.965216 3.888110 3.816298 5.303727 29 H 4.930824 5.209411 4.036981 2.715296 2.150070 30 H 7.229766 7.207582 5.775618 4.663328 3.389656 31 H 8.222996 7.655621 6.074203 5.382879 3.863287 32 H 7.406886 6.350949 4.825715 4.664878 3.384861 33 H 5.163530 3.918731 2.474010 2.702318 2.135836 34 H 6.030246 5.550133 6.059378 5.991676 7.037108 35 H 5.544573 4.990312 5.898805 6.204374 7.438513 36 H 4.781693 4.734353 5.537657 5.487664 6.778039 37 H 5.706191 4.352332 3.534722 3.598233 3.667480 38 H 5.270456 3.575221 3.077815 3.841426 4.189843 39 H 6.753293 5.158970 4.680950 5.127623 5.290523 6 7 8 9 10 6 Al 0.000000 7 O 1.803936 0.000000 8 C 5.444041 3.877928 0.000000 9 C 6.442677 4.978369 1.388069 0.000000 10 C 6.374332 5.114715 2.407017 1.391201 0.000000 11 C 5.283820 4.219067 2.783006 2.409699 1.389349 12 C 4.001067 2.831816 2.419649 2.788701 2.410801 13 C 6.022344 5.819694 5.267405 5.823785 6.246520 14 C 7.154850 7.067415 6.525675 7.058764 7.538549 15 C 7.371157 7.364390 7.205606 7.924616 8.523749 16 C 6.523620 6.513943 6.810331 7.734088 8.403612 17 C 5.259538 5.135467 5.617912 6.628127 7.269516 18 C 1.937045 3.082008 6.499257 7.257717 6.855458 19 O 1.710871 2.971162 6.513906 7.661930 7.792783 20 C 2.802691 2.940413 4.383527 5.231892 5.299430 21 N 2.101325 2.872852 5.125742 5.931623 5.798736 22 C 2.856182 3.685159 6.694100 7.915795 8.238520 23 H 4.422266 3.694578 2.899383 3.597717 3.962211 24 H 5.864504 4.253502 1.084976 2.152376 3.393829 25 H 7.458147 5.957304 2.143597 1.083719 2.151194 26 H 7.354985 6.161585 3.388253 2.147805 1.083852 27 H 5.606798 4.802747 3.866833 3.392503 2.148740 28 H 3.201267 2.368203 3.394718 3.871181 3.399090 29 H 6.167677 5.892245 4.959824 5.284214 5.550841 30 H 8.034477 7.955847 7.140678 7.498044 7.904905 31 H 8.376888 8.424151 8.226296 8.909886 9.525225 32 H 7.013860 7.066917 7.603003 8.606764 9.333490 33 H 4.758256 4.607723 5.578679 6.739963 7.421715 34 H 2.547930 4.017409 7.414068 8.142337 7.683885 35 H 2.543710 3.396095 6.917469 7.716580 7.361162 36 H 2.558469 3.259686 6.142316 6.719561 6.146083 37 H 3.184641 4.047257 6.649148 7.791837 8.087295 38 H 3.213129 3.476192 6.147035 7.445496 7.933418 39 H 3.716510 4.664953 7.751124 8.992732 9.328646 11 12 13 14 15 11 C 0.000000 12 C 1.390763 0.000000 13 C 6.171997 5.665419 0.000000 14 C 7.534355 7.053019 1.389087 0.000000 15 C 8.474195 7.820522 2.405066 1.389326 0.000000 16 C 8.255071 7.409396 2.775720 2.406375 1.390203 17 C 7.036538 6.106081 2.409445 2.783766 2.409967 18 C 5.558541 4.513207 7.555551 8.730564 9.079959 19 O 6.820996 5.497909 6.217772 7.116890 7.013331 20 C 4.552064 3.552502 3.292830 4.509187 5.004362 21 N 4.820079 3.787979 4.302667 5.438778 5.881986 22 C 7.437071 6.121871 5.661183 6.367896 6.038746 23 H 3.741048 3.089950 2.621763 3.994571 4.772490 24 H 3.867906 3.399633 5.268833 6.408997 6.940095 25 H 3.392652 3.872393 6.237629 7.359557 8.230610 26 H 2.146972 3.392019 6.927169 8.162197 9.234869 27 H 1.083828 2.144297 6.804262 8.152316 9.150314 28 H 2.160674 1.082767 5.976221 7.353085 8.052015 29 H 5.524062 5.230781 1.085821 2.147805 3.388935 30 H 7.982323 7.663985 2.145453 1.083858 2.149843 31 H 9.516631 8.894682 3.387366 2.146756 1.084014 32 H 9.167472 8.244134 3.859623 3.389160 2.148642 33 H 7.108820 6.028419 3.382860 3.866199 3.399239 34 H 6.362759 5.390913 7.872002 8.961560 9.283561 35 H 6.092622 5.029573 8.434552 9.615703 9.897386 36 H 4.793540 3.931846 7.558403 8.803695 9.310361 37 H 7.327439 6.102435 4.802721 5.430134 5.125282 38 H 7.270074 5.935177 5.538442 6.263885 5.887335 39 H 8.512743 7.189501 6.497753 7.053220 6.558781 16 17 18 19 20 16 C 0.000000 17 C 1.388656 0.000000 18 C 8.338851 7.101982 0.000000 19 O 5.979221 4.876764 3.192410 0.000000 20 C 4.501460 3.287212 4.268067 3.450595 0.000000 21 N 5.343359 4.185833 3.314056 2.914348 1.153976 22 C 4.888991 3.926374 4.542437 1.395640 3.551506 23 H 4.527350 3.382720 5.808088 5.197757 2.071988 24 H 6.473234 5.347839 7.124463 6.699494 4.764443 25 H 8.124867 7.126084 8.332054 8.601545 6.111393 26 H 9.233281 8.164470 7.704054 8.810470 6.215133 27 H 8.988625 7.789782 5.537965 7.232242 5.048655 28 H 7.564897 6.237864 3.461556 4.824712 3.337118 29 H 3.861512 3.393196 7.514521 6.636033 3.372564 30 H 3.390527 3.867597 9.511476 8.082600 5.313505 31 H 2.149510 3.392090 10.078591 7.920594 6.053040 32 H 1.083909 2.143190 8.864739 6.228911 5.303300 33 H 2.160072 1.082779 6.672648 4.189150 3.349658 34 H 8.586643 7.445320 1.093912 3.417542 4.662617 35 H 9.063027 7.800767 1.094585 3.560407 5.145874 36 H 8.688014 7.426249 1.094711 4.076580 4.342447 37 H 4.080623 3.201809 4.886574 2.074745 3.027161 38 H 4.640871 3.603349 5.035248 2.075749 3.690561 39 H 5.365586 4.612441 5.186485 2.043461 4.588966 21 22 23 24 25 21 N 0.000000 22 C 3.382286 0.000000 23 H 3.127043 5.125741 0.000000 24 H 5.614335 6.689405 3.215431 0.000000 25 H 6.893550 8.756328 4.301627 2.476916 0.000000 26 H 6.690597 9.273060 4.838424 4.288834 2.476827 27 H 5.121600 7.973763 4.511589 4.951723 4.288926 28 H 3.241356 5.639536 3.532181 4.284202 4.954802 29 H 4.338247 6.282165 2.393232 5.134149 5.694280 30 H 6.203186 7.386174 4.676863 7.073924 7.717756 31 H 6.886877 6.876800 5.834935 7.919745 9.155004 32 H 6.054767 4.990493 5.476116 7.181120 8.985454 33 H 4.120607 3.144973 3.702076 5.253374 7.294344 34 H 3.572226 4.737796 6.403049 8.042549 9.218129 35 H 4.274480 4.943050 6.578036 7.493040 8.776736 36 H 3.460983 5.353076 5.635583 6.898796 7.802897 37 H 2.972601 1.100878 4.656268 6.673105 8.606998 38 H 3.802195 1.098859 4.874454 5.996971 8.216256 39 H 4.347387 1.095096 6.184297 7.697938 9.820291 26 27 28 29 30 26 H 0.000000 27 H 2.474958 0.000000 28 H 4.295846 2.487767 0.000000 29 H 6.128397 6.082281 5.612614 0.000000 30 H 8.408532 8.534796 8.007786 2.470071 0.000000 31 H 10.198142 10.180819 9.129291 4.283678 2.476225 32 H 10.195989 9.921309 8.354437 4.945404 4.287047 33 H 8.391135 7.891438 6.079869 4.276160 4.949942 34 H 8.490908 6.247480 4.335312 7.851056 9.706720 35 H 8.217866 6.093677 4.012394 8.431425 10.438918 36 H 6.912360 4.628561 2.849273 7.361931 9.508143 37 H 9.080832 7.846175 5.682327 5.459766 6.418701 38 H 8.994371 7.931321 5.607678 6.201455 7.325335 39 H 10.365126 9.026181 6.666414 7.191253 8.066470 31 32 33 34 35 31 H 0.000000 32 H 2.477017 0.000000 33 H 4.297583 2.488831 0.000000 34 H 10.232381 9.083952 7.066222 0.000000 35 H 10.899233 9.519099 7.256355 1.763070 0.000000 36 H 10.333542 9.318364 7.107599 1.766400 1.761987 37 H 5.955694 4.282042 2.652963 4.988818 5.484822 38 H 6.747324 4.705848 2.641544 5.427875 5.343642 39 H 7.285812 5.266146 3.809023 5.239106 5.478454 36 37 38 39 36 H 0.000000 37 H 5.577917 0.000000 38 H 5.766916 1.773255 0.000000 39 H 6.101324 1.770591 1.776302 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2879453 0.2202294 0.1472731 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.9297702430 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.8986257094 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46487308 A.U. after 9 cycles Convg = 0.5675D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14685935D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037147 0.000002021 -0.000034932 2 16 0.000048473 0.000046937 -0.000038591 3 7 0.000021711 -0.000046465 -0.000059864 4 6 0.000015599 -0.000049977 -0.000053318 5 6 0.000012850 -0.000049814 -0.000030235 6 13 -0.000166903 -0.000043140 0.000151105 7 8 -0.000036343 0.000003179 0.000068542 8 6 -0.000138040 0.000003017 0.000078681 9 6 -0.000098812 -0.000003432 0.000083476 10 6 0.000094132 0.000040141 -0.000076535 11 6 0.000271030 0.000035167 -0.000193815 12 6 0.000222758 0.000044888 -0.000195924 13 6 0.000024327 0.000052015 0.000064442 14 6 0.000023053 0.000107175 0.000138981 15 6 0.000019578 0.000071095 0.000102336 16 6 0.000010123 -0.000034003 0.000004995 17 6 0.000011671 -0.000084579 -0.000063706 18 6 -0.000214415 -0.000160480 0.000382825 19 8 0.000061660 0.000033661 -0.000118989 20 6 -0.000044525 -0.000000505 -0.000035872 21 7 -0.000235412 0.000002664 -0.000035564 22 6 0.000052426 0.000068424 -0.000212407 23 1 0.000002250 -0.000003542 -0.000003839 24 1 -0.000017700 0.000002368 0.000030228 25 1 -0.000017300 0.000009302 0.000022271 26 1 0.000010388 0.000002987 -0.000006845 27 1 0.000029436 0.000001617 -0.000038515 28 1 0.000038652 -0.000018269 -0.000025482 29 1 0.000002568 0.000008449 0.000007403 30 1 0.000004589 0.000019193 0.000015261 31 1 0.000003192 0.000010649 0.000013043 32 1 0.000000450 -0.000005694 -0.000001103 33 1 0.000004610 -0.000005634 -0.000007064 34 1 -0.000028150 -0.000017683 0.000017816 35 1 -0.000029509 -0.000034691 0.000078666 36 1 -0.000050649 -0.000003039 0.000026124 37 1 0.000007650 0.000043647 -0.000054419 38 1 -0.000002215 0.000001765 0.000042122 39 1 0.000049650 -0.000049414 -0.000041295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382825 RMS 0.000082430 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.909935 -1.382890 -0.653301 2 16 0 1.092624 0.002146 -1.504387 3 7 0 -0.451617 -0.163512 -1.184686 4 6 0 -0.883283 -0.574634 0.138558 5 6 0 -2.394334 -0.718199 0.212210 6 13 0 1.316173 2.553746 0.381344 7 8 0 1.796716 1.197877 -0.707155 8 6 0 1.675876 -2.649235 -1.179539 9 6 0 2.204103 -3.760884 -0.537708 10 6 0 2.946197 -3.603727 0.628462 11 6 0 3.171219 -2.334308 1.146296 12 6 0 2.658668 -1.213495 0.501872 13 6 0 -2.959947 -1.625315 1.101913 14 6 0 -4.340779 -1.753083 1.182725 15 6 0 -5.157248 -0.971804 0.374514 16 6 0 -4.590579 -0.066419 -0.515325 17 6 0 -3.210439 0.061653 -0.600081 18 6 0 2.839707 3.209380 1.381791 19 8 0 0.119978 3.606148 -0.242013 20 6 0 -0.416969 0.466435 1.084712 21 7 0 0.102656 1.354158 1.607743 22 6 0 -1.155187 3.402916 -0.771591 23 1 0 -0.416710 -1.513805 0.475009 24 1 0 1.081815 -2.763866 -2.080136 25 1 0 2.034622 -4.749789 -0.947280 26 1 0 3.354832 -4.473336 1.129990 27 1 0 3.752256 -2.211598 2.052925 28 1 0 2.843668 -0.215517 0.878881 29 1 0 -2.321520 -2.241489 1.727808 30 1 0 -4.777076 -2.466370 1.872360 31 1 0 -6.234817 -1.072890 0.435382 32 1 0 -5.225705 0.540362 -1.150374 33 1 0 -2.749935 0.744771 -1.302725 34 1 0 2.532179 3.914846 2.159185 35 1 0 3.543567 3.732327 0.726752 36 1 0 3.391880 2.399334 1.868854 37 1 0 -1.819993 2.894208 -0.056721 38 1 0 -1.130467 2.796029 -1.687240 39 1 0 -1.611234 4.368203 -1.015055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819525 0.000000 3 N 2.710384 1.585664 0.000000 4 C 3.013700 2.633657 1.451320 0.000000 5 C 4.440456 3.952781 2.456246 1.519641 0.000000 6 Al 4.113411 3.180663 3.600143 3.831881 4.949959 7 O 2.583811 1.600343 2.671408 3.322563 4.699094 8 C 1.391164 2.734142 3.271860 3.548330 4.715132 9 C 2.398906 4.041070 4.518021 4.487926 5.564704 10 C 2.765659 4.581168 5.164080 4.907171 6.084473 11 C 2.394699 4.099475 4.823979 4.533318 5.870238 12 C 1.386983 2.820524 3.690639 3.617397 5.085475 13 C 5.182209 5.085740 3.695554 2.518832 1.390808 14 C 6.525294 6.310567 4.822546 3.799119 2.408637 15 C 7.153353 6.598465 5.022688 4.298859 2.779271 16 C 6.633914 5.769033 4.193862 3.798669 2.403668 17 C 5.320504 4.397461 2.829057 2.523114 1.390689 18 C 5.108329 4.654962 5.366192 5.452068 6.647479 19 O 5.316353 3.940616 3.927556 4.316284 5.022754 20 C 3.443135 3.032799 2.355462 1.482054 2.464669 21 N 3.983719 3.534590 3.226175 2.617407 3.532299 22 C 5.684444 4.141844 3.658561 4.089401 4.414401 23 H 2.589111 2.914481 2.139882 1.101332 2.147800 24 H 2.151448 2.825319 3.148823 3.684691 4.639312 25 H 3.382008 4.876333 5.222230 5.208180 6.100310 26 H 3.849508 5.664580 6.198497 5.843324 6.927935 27 H 3.377064 4.962738 5.687647 5.275668 6.587795 28 H 2.140608 2.965383 3.888434 3.816701 5.304130 29 H 4.930728 5.209353 4.036972 2.715261 2.150058 30 H 7.229731 7.207591 5.775663 4.663299 3.389640 31 H 8.223036 7.655704 6.074289 5.382869 3.863279 32 H 7.406979 6.351085 4.825819 4.664889 3.384860 33 H 5.163630 3.918854 2.474101 2.702316 2.135828 34 H 6.030197 5.550072 6.059498 5.991974 7.037496 35 H 5.544254 4.989925 5.898530 6.204264 7.438455 36 H 4.781490 4.734115 5.537577 5.487753 6.778182 37 H 5.706298 4.352366 3.534744 3.598392 3.667653 38 H 5.270335 3.575101 3.077707 3.841354 4.189877 39 H 6.753115 5.158754 4.680804 5.127609 5.290644 6 7 8 9 10 6 Al 0.000000 7 O 1.803922 0.000000 8 C 5.443965 3.877889 0.000000 9 C 6.442642 4.978352 1.388068 0.000000 10 C 6.374364 5.114742 2.406997 1.391170 0.000000 11 C 5.283883 4.219108 2.782936 2.409627 1.389320 12 C 4.001116 2.831859 2.419581 2.788646 2.410789 13 C 6.022372 5.819707 5.267284 5.823781 6.246664 14 C 7.154865 7.067437 6.525604 7.058798 7.538708 15 C 7.371209 7.364451 7.205583 7.924682 8.523927 16 C 6.523726 6.514046 6.810329 7.734163 8.403796 17 C 5.259652 5.135570 5.617897 6.628193 7.269698 18 C 1.936983 3.081829 6.499099 7.257620 6.855456 19 O 1.710849 2.971123 6.513800 7.661865 7.792787 20 C 2.802744 2.940442 4.383404 5.231873 5.299554 21 N 2.101354 2.872806 5.125536 5.931501 5.798736 22 C 2.856215 3.685116 6.694017 7.915779 8.238600 23 H 4.422287 3.694589 2.899249 3.597725 3.962382 24 H 5.864367 4.253419 1.084953 2.152361 3.393786 25 H 7.458086 5.957264 2.143588 1.083700 2.151137 26 H 7.355032 6.161614 3.388239 2.147786 1.083851 27 H 5.606887 4.802780 3.866743 3.392410 2.148686 28 H 3.201500 2.368396 3.394674 3.871098 3.398998 29 H 6.167662 5.892211 4.959646 5.284164 5.550955 30 H 8.034450 7.955838 7.140596 7.498070 7.905050 31 H 8.376924 8.424210 8.226293 8.909971 9.525410 32 H 7.013989 7.067048 7.603039 8.606865 9.333687 33 H 4.758331 4.607825 5.578732 6.740079 7.421916 34 H 2.547937 4.017303 7.414006 8.142340 7.683974 35 H 2.543550 3.395734 6.917120 7.716297 7.360992 36 H 2.558337 3.259427 6.142102 6.719423 6.146051 37 H 3.184863 4.047368 6.649179 7.791980 8.087596 38 H 3.213065 3.476069 6.146887 7.445394 7.933381 39 H 3.716436 4.664750 7.750908 8.992592 9.328611 11 12 13 14 15 11 C 0.000000 12 C 1.390759 0.000000 13 C 6.172182 5.665552 0.000000 14 C 7.534538 7.053154 1.389084 0.000000 15 C 8.474398 7.820689 2.405061 1.389324 0.000000 16 C 8.255290 7.409593 2.775712 2.406368 1.390197 17 C 7.036762 6.106286 2.409438 2.783762 2.409965 18 C 5.558582 4.513188 7.555699 8.730695 9.080098 19 O 6.821033 5.497934 6.217739 7.116852 7.013335 20 C 4.552257 3.552663 3.292788 4.509119 5.004314 21 N 4.820145 3.788007 4.302634 5.438723 5.881968 22 C 7.437191 6.121964 5.661296 6.368019 6.038892 23 H 3.741268 3.090123 2.621735 3.994550 4.772479 24 H 3.867814 3.399540 5.268546 6.408781 6.939935 25 H 3.392560 3.872318 6.237567 7.359545 8.230631 26 H 2.146956 3.392011 6.927369 8.162413 9.235094 27 H 1.083807 2.144273 6.804544 8.152589 9.150596 28 H 2.160573 1.082738 5.976555 7.353414 8.052391 29 H 5.524215 5.230866 1.085819 2.147804 3.388931 30 H 7.982481 7.664087 2.145442 1.083850 2.149837 31 H 9.516832 8.894845 3.387361 2.146756 1.084011 32 H 9.167701 8.244348 3.859613 3.389149 2.148631 33 H 7.109043 6.028629 3.382853 3.866202 3.399252 34 H 6.362880 5.390971 7.872398 8.961944 9.283947 35 H 6.092514 5.029391 8.434499 9.615641 9.897328 36 H 4.793553 3.931765 7.558551 8.803826 9.310489 37 H 7.327812 6.102758 4.802917 5.430276 5.125357 38 H 7.270061 5.935153 5.538470 6.263962 5.887474 39 H 8.512752 7.189471 6.497910 7.053424 6.559024 16 17 18 19 20 16 C 0.000000 17 C 1.388659 0.000000 18 C 8.339008 7.102131 0.000000 19 O 5.979281 4.876816 3.192348 0.000000 20 C 4.501453 3.287226 4.268247 3.450552 0.000000 21 N 5.343399 4.185888 3.314264 2.914336 1.153960 22 C 4.889160 3.926514 4.542431 1.395637 3.551584 23 H 4.527347 3.382722 5.808182 5.197698 2.071977 24 H 6.473091 5.347670 7.124239 6.699321 4.764185 25 H 8.124890 7.126092 8.331933 8.601450 6.111324 26 H 9.233501 8.164684 7.704083 8.810490 6.215293 27 H 8.988915 7.790073 5.538065 7.232313 5.048933 28 H 7.565320 6.238298 3.461626 4.824936 3.337540 29 H 3.861502 3.393185 7.514650 6.635960 3.372497 30 H 3.390514 3.867586 9.511581 8.082524 5.313405 31 H 2.149499 3.392084 10.078716 7.920587 6.052976 32 H 1.083908 2.143194 8.864896 6.229004 5.303303 33 H 2.160093 1.082784 6.672707 4.189152 3.349636 34 H 8.587034 7.445690 1.093891 3.417566 4.662993 35 H 9.062978 7.800701 1.094518 3.560251 5.145875 36 H 8.688148 7.426373 1.094669 4.076457 4.342615 37 H 4.080659 3.201866 4.886865 2.074773 3.027446 38 H 4.641053 3.603472 5.035086 2.075713 3.690502 39 H 5.365828 4.612595 5.186387 2.043384 4.589018 21 22 23 24 25 21 N 0.000000 22 C 3.382426 0.000000 23 H 3.126986 5.125768 0.000000 24 H 5.614029 6.689220 3.215120 0.000000 25 H 6.893389 8.756274 4.301573 2.476912 0.000000 26 H 6.690634 9.273167 4.838632 4.288800 2.476779 27 H 5.121756 7.973935 4.511875 4.951610 4.288813 28 H 3.241645 5.639854 3.532524 4.284155 4.954699 29 H 4.338171 6.282247 2.393184 5.133810 5.694176 30 H 6.203084 7.386276 4.676833 7.073708 7.717746 31 H 6.886840 6.876938 5.834925 7.919617 9.155051 32 H 6.054825 4.990672 5.476121 7.181030 8.985505 33 H 4.120613 3.145006 3.702085 5.253304 7.294417 34 H 3.572645 4.737952 6.403331 8.042424 9.218112 35 H 4.274541 4.942857 6.577923 7.492620 8.776423 36 H 3.461151 5.353031 5.635674 6.898518 7.802738 37 H 2.973007 1.100813 4.656449 6.672968 8.607081 38 H 3.802170 1.098788 4.874365 5.996748 8.216124 39 H 4.347523 1.095004 6.184270 7.697617 9.820114 26 27 28 29 30 26 H 0.000000 27 H 2.474917 0.000000 28 H 4.295738 2.487619 0.000000 29 H 6.128581 6.082545 5.612878 0.000000 30 H 8.408743 8.535047 8.008064 2.470066 0.000000 31 H 10.198377 10.181097 9.129659 4.283676 2.476227 32 H 10.196217 9.921602 8.354879 4.945393 4.287030 33 H 8.391360 7.891704 6.080292 4.276145 4.949939 34 H 8.491031 6.247655 4.335447 7.851429 9.707080 35 H 8.217733 6.093646 4.012291 8.431360 10.438840 36 H 6.912372 4.628654 2.849215 7.362070 9.508256 37 H 9.081179 7.846644 5.682911 5.459987 6.418839 38 H 8.994352 7.931339 5.607863 6.201430 7.325391 39 H 10.365126 9.026256 6.666606 7.191372 8.066667 31 32 33 34 35 31 H 0.000000 32 H 2.476997 0.000000 33 H 4.297594 2.488861 0.000000 34 H 10.232753 9.084332 7.066465 0.000000 35 H 10.899166 9.519054 7.256200 1.762976 0.000000 36 H 10.333658 9.318492 7.107629 1.766396 1.761896 37 H 5.955729 4.282002 2.652810 4.989323 5.484893 38 H 6.747477 4.706085 2.641626 5.427864 5.343277 39 H 7.286068 5.266411 3.809023 5.239199 5.478157 36 37 38 39 36 H 0.000000 37 H 5.578204 0.000000 38 H 5.766697 1.773042 0.000000 39 H 6.101191 1.770493 1.776147 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2879509 0.2202241 0.1472700 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.9307310720 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.8995871733 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46487315 A.U. after 6 cycles Convg = 0.3075D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14683474D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034525 0.000009583 -0.000042313 2 16 0.000048152 0.000045156 -0.000042091 3 7 0.000021017 -0.000049195 -0.000058260 4 6 0.000016470 -0.000049835 -0.000051508 5 6 0.000016786 -0.000043643 -0.000032200 6 13 -0.000179181 -0.000051283 0.000143673 7 8 -0.000035010 0.000001033 0.000068116 8 6 -0.000138962 -0.000011112 0.000078551 9 6 -0.000111468 -0.000002624 0.000068922 10 6 0.000099035 0.000027271 -0.000067811 11 6 0.000274705 0.000047002 -0.000193040 12 6 0.000239351 0.000039054 -0.000181175 13 6 0.000023825 0.000049592 0.000068058 14 6 0.000023450 0.000107279 0.000136813 15 6 0.000018762 0.000068228 0.000102718 16 6 0.000013555 -0.000027832 0.000001980 17 6 0.000014349 -0.000079191 -0.000061965 18 6 -0.000238573 -0.000161815 0.000396937 19 8 0.000053675 0.000035914 -0.000115822 20 6 -0.000055808 -0.000028568 -0.000050632 21 7 -0.000218562 0.000033997 -0.000019692 22 6 0.000084553 0.000053134 -0.000209463 23 1 0.000002291 -0.000003415 -0.000003620 24 1 -0.000025483 -0.000002520 0.000016408 25 1 -0.000021040 -0.000001695 0.000014152 26 1 0.000010240 0.000002746 -0.000006403 27 1 0.000036566 0.000005760 -0.000025671 28 1 0.000029832 0.000004687 -0.000024250 29 1 0.000002491 0.000007102 0.000008197 30 1 0.000002189 0.000015451 0.000018130 31 1 0.000001582 0.000009550 0.000013245 32 1 0.000000693 -0.000004675 -0.000001642 33 1 0.000001084 -0.000011369 -0.000010151 34 1 -0.000032515 -0.000014467 0.000030176 35 1 -0.000000979 -0.000015415 0.000050324 36 1 -0.000036992 -0.000019349 0.000042917 37 1 -0.000007799 0.000033558 -0.000012181 38 1 0.000009687 -0.000020329 -0.000000144 39 1 0.000023506 0.000002235 -0.000049286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396937 RMS 0.000082839 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000199 Magnitude of corrector gradient = 0.0008959429 Magnitude of analytic gradient = 0.0008960400 Magnitude of difference = 0.0000042119 Angle between gradients (degrees)= 0.2693 Pt 31 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.909927 -1.382870 -0.653237 2 16 0 1.092632 0.002168 -1.504343 3 7 0 -0.451626 -0.163487 -1.184705 4 6 0 -0.883336 -0.574634 0.138516 5 6 0 -2.394385 -0.718216 0.212153 6 13 0 1.316164 2.553742 0.381406 7 8 0 1.796712 1.197893 -0.707103 8 6 0 1.675836 -2.649209 -1.179468 9 6 0 2.204114 -3.760867 -0.537697 10 6 0 2.946291 -3.603729 0.628421 11 6 0 3.171338 -2.334317 1.146258 12 6 0 2.658745 -1.213493 0.501884 13 6 0 -2.959979 -1.625345 1.101856 14 6 0 -4.340808 -1.753104 1.182712 15 6 0 -5.157297 -0.971816 0.374530 16 6 0 -4.590650 -0.066431 -0.515321 17 6 0 -3.210510 0.061645 -0.600110 18 6 0 2.839822 3.209403 1.381631 19 8 0 0.119955 3.606137 -0.241918 20 6 0 -0.417024 0.466409 1.084703 21 7 0 0.102644 1.354096 1.607753 22 6 0 -1.155143 3.402941 -0.771663 23 1 0 -0.416764 -1.513809 0.474958 24 1 0 1.081716 -2.763828 -2.080027 25 1 0 2.034612 -4.749764 -0.947278 26 1 0 3.354966 -4.473345 1.129906 27 1 0 3.752438 -2.211617 2.052847 28 1 0 2.843784 -0.215520 0.878889 29 1 0 -2.321536 -2.241526 1.727728 30 1 0 -4.777088 -2.466394 1.872355 31 1 0 -6.234865 -1.072896 0.435430 32 1 0 -5.225791 0.540357 -1.150348 33 1 0 -2.750024 0.744782 -1.302747 34 1 0 2.532471 3.914966 2.159004 35 1 0 3.543598 3.732242 0.726412 36 1 0 3.392040 2.399374 1.868669 37 1 0 -1.820120 2.894445 -0.056799 38 1 0 -1.130349 2.795877 -1.687193 39 1 0 -1.611047 4.368231 -1.015385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819528 0.000000 3 N 2.710404 1.585668 0.000000 4 C 3.013708 2.633654 1.451320 0.000000 5 C 4.440469 3.952796 2.456267 1.519641 0.000000 6 Al 4.113387 3.180651 3.600155 3.831909 4.950003 7 O 2.583806 1.600337 2.671420 3.322586 4.699128 8 C 1.391163 2.734131 3.271841 3.548282 4.715087 9 C 2.398909 4.041067 4.518044 4.487949 5.564727 10 C 2.765667 4.581182 5.164159 4.907287 6.084594 11 C 2.394700 4.099495 4.824082 4.533476 5.870401 12 C 1.386983 2.820547 3.690733 3.617528 5.085604 13 C 5.182193 5.085737 3.695568 2.518822 1.390809 14 C 6.525295 6.310588 4.822581 3.799112 2.408639 15 C 7.153386 6.598516 5.022743 4.298860 2.779273 16 C 6.633968 5.769104 4.193925 3.798677 2.403668 17 C 5.320557 4.397523 2.829112 2.523125 1.390689 18 C 5.108264 4.654876 5.366199 5.452171 6.647615 19 O 5.316331 3.940611 3.927546 4.316268 5.022760 20 C 3.443105 3.032778 2.355458 1.482055 2.464678 21 N 3.983633 3.534533 3.226158 2.617405 3.532326 22 C 5.684423 4.141808 3.658544 4.089426 4.414471 23 H 2.589104 2.914463 2.139875 1.101332 2.147794 24 H 2.151443 2.825290 3.148732 3.684553 4.639170 25 H 3.382009 4.876321 5.222231 5.208174 6.100301 26 H 3.849516 5.664595 6.198584 5.843458 6.928081 27 H 3.377064 4.962763 5.687771 5.275867 6.588007 28 H 2.140608 2.965420 3.888555 3.816875 5.304305 29 H 4.930676 5.209317 4.036964 2.715243 2.150057 30 H 7.229717 7.207600 5.775692 4.663289 3.389642 31 H 8.223073 7.655762 6.074349 5.382870 3.863281 32 H 7.407051 6.351176 4.825891 4.664901 3.384860 33 H 5.163711 3.918944 2.474170 2.702337 2.135829 34 H 6.030201 5.550066 6.059621 5.992213 7.037792 35 H 5.544067 4.989685 5.898380 6.204236 7.438460 36 H 4.781426 4.734035 5.537610 5.487895 6.778358 37 H 5.706524 4.352559 3.534953 3.598642 3.667893 38 H 5.270130 3.574897 3.077498 3.841168 4.189768 39 H 6.753042 5.158631 4.680747 5.127667 5.290786 6 7 8 9 10 6 Al 0.000000 7 O 1.803914 0.000000 8 C 5.443932 3.877877 0.000000 9 C 6.442630 4.978350 1.388067 0.000000 10 C 6.374384 5.114756 2.406995 1.391169 0.000000 11 C 5.283918 4.219129 2.782927 2.409620 1.389319 12 C 4.001137 2.831877 2.419574 2.788643 2.410793 13 C 6.022392 5.819717 5.267212 5.823782 6.246772 14 C 7.154883 7.067456 6.525558 7.058819 7.538824 15 C 7.371248 7.364496 7.205572 7.924729 8.524057 16 C 6.523792 6.514114 6.810336 7.734221 8.403933 17 C 5.259724 5.135638 5.617897 6.628246 7.269832 18 C 1.936976 3.081730 6.499032 7.257589 6.855467 19 O 1.710843 2.971120 6.513764 7.661850 7.792807 20 C 2.802771 2.940453 4.383334 5.231865 5.299633 21 N 2.101358 2.872773 5.125425 5.931439 5.798745 22 C 2.856233 3.685086 6.693973 7.915775 8.238654 23 H 4.422302 3.694600 2.899178 3.597741 3.962506 24 H 5.864313 4.253395 1.084953 2.152358 3.393783 25 H 7.458067 5.957256 2.143586 1.083700 2.151135 26 H 7.355060 6.161630 3.388238 2.147786 1.083851 27 H 5.606942 4.802806 3.866733 3.392403 2.148683 28 H 3.201550 2.368431 3.394669 3.871095 3.399000 29 H 6.167661 5.892196 4.959534 5.284132 5.551042 30 H 8.034451 7.955844 7.140538 7.498079 7.905155 31 H 8.376960 8.424256 8.226291 8.910024 9.525544 32 H 7.014069 7.067133 7.603068 8.606937 9.333831 33 H 4.758423 4.607918 5.578765 6.740153 7.422059 34 H 2.547978 4.017263 7.414015 8.142384 7.684055 35 H 2.543493 3.395512 6.916924 7.716143 7.360900 36 H 2.558329 3.259330 6.142043 6.719400 6.146068 37 H 3.185024 4.047550 6.649376 7.792233 8.087921 38 H 3.212967 3.475891 6.146660 7.445191 7.933223 39 H 3.716445 4.664645 7.750806 8.992545 9.328643 11 12 13 14 15 11 C 0.000000 12 C 1.390761 0.000000 13 C 6.172330 5.665655 0.000000 14 C 7.534685 7.053258 1.389083 0.000000 15 C 8.474558 7.820814 2.405059 1.389324 0.000000 16 C 8.255459 7.409735 2.775709 2.406367 1.390197 17 C 7.036932 6.106433 2.409437 2.783764 2.409967 18 C 5.558609 4.513175 7.555841 8.730835 9.080239 19 O 6.821068 5.497957 6.217727 7.116843 7.013349 20 C 4.552384 3.552760 3.292772 4.509094 5.004300 21 N 4.820192 3.788022 4.302633 5.438715 5.881979 22 C 7.437270 6.122020 5.661375 6.368112 6.038998 23 H 3.741437 3.090254 2.621714 3.994534 4.772473 24 H 3.867804 3.399533 5.268379 6.408650 6.939844 25 H 3.392554 3.872316 6.237538 7.359539 8.230651 26 H 2.146957 3.392015 6.927512 8.162564 9.235254 27 H 1.083807 2.144272 6.804751 8.152791 9.150805 28 H 2.160573 1.082738 5.976703 7.353559 8.052556 29 H 5.524345 5.230941 1.085819 2.147803 3.388930 30 H 7.982615 7.664174 2.145442 1.083850 2.149838 31 H 9.516991 8.894970 3.387360 2.146757 1.084011 32 H 9.167875 8.244500 3.859611 3.389148 2.148631 33 H 7.109219 6.028791 3.382854 3.866204 3.399255 34 H 6.362966 5.391018 7.872713 8.962262 9.284262 35 H 6.092453 5.029281 8.434524 9.615669 9.897351 36 H 4.793581 3.931746 7.558737 8.804008 9.310668 37 H 7.328161 6.103074 4.803151 5.430467 5.125502 38 H 7.269927 5.935010 5.538370 6.263915 5.887489 39 H 8.512817 7.189497 6.498098 7.053649 6.559257 16 17 18 19 20 16 C 0.000000 17 C 1.388660 0.000000 18 C 8.339149 7.102266 0.000000 19 O 5.979323 4.876856 3.192332 0.000000 20 C 4.501460 3.287247 4.268398 3.450531 0.000000 21 N 5.343439 4.185938 3.314428 2.914322 1.153960 22 C 4.889270 3.926605 4.542453 1.395634 3.551638 23 H 4.527348 3.382727 5.808281 5.197675 2.071969 24 H 6.473020 5.347584 7.124149 6.699260 4.764050 25 H 8.124917 7.126113 8.331897 8.601426 6.111295 26 H 9.233660 8.164837 7.704112 8.810518 6.215394 27 H 8.989128 7.790285 5.538128 7.232368 5.049113 28 H 7.565504 6.238488 3.461627 4.824989 3.337702 29 H 3.861500 3.393184 7.514787 6.635929 3.372471 30 H 3.390513 3.867587 9.511718 8.082501 5.313369 31 H 2.149499 3.392086 10.078855 7.920599 6.052957 32 H 1.083908 2.143195 8.865034 6.229066 5.303316 33 H 2.160095 1.082785 6.672826 4.189211 3.349671 34 H 8.587339 7.445981 1.093889 3.417607 4.663281 35 H 9.062991 7.800700 1.094520 3.560182 5.145927 36 H 8.688322 7.426542 1.094668 4.076444 4.342802 37 H 4.080793 3.202051 4.887057 2.074769 3.027716 38 H 4.641096 3.603449 5.034971 2.075717 3.690347 39 H 5.366034 4.612745 5.186405 2.043382 4.589147 21 22 23 24 25 21 N 0.000000 22 C 3.382516 0.000000 23 H 3.126961 5.125788 0.000000 24 H 5.613875 6.689125 3.214955 0.000000 25 H 6.893315 8.756254 4.301558 2.476908 0.000000 26 H 6.690665 9.273237 4.838776 4.288797 2.476780 27 H 5.121857 7.974050 4.512085 4.951600 4.288807 28 H 3.241725 5.639947 3.532688 4.284150 4.954696 29 H 4.338150 6.282312 2.393149 5.133607 5.694114 30 H 6.203059 7.386367 4.676811 7.073569 7.717730 31 H 6.886846 6.877046 5.834918 7.919542 9.155080 32 H 6.054875 4.990788 5.476127 7.180988 8.985548 33 H 4.120678 3.145076 3.702104 5.253260 7.294459 34 H 3.572953 4.738088 6.403561 8.042410 9.218156 35 H 4.274635 4.942757 6.577898 7.492389 8.776258 36 H 3.461331 5.353072 5.635816 6.898439 7.802714 37 H 2.973286 1.100815 4.656702 6.673092 8.607313 38 H 3.802061 1.098788 4.874166 5.996488 8.215908 39 H 4.347712 1.095004 6.184321 7.697448 9.820046 26 27 28 29 30 26 H 0.000000 27 H 2.474917 0.000000 28 H 4.295740 2.487616 0.000000 29 H 6.128710 6.082743 5.612999 0.000000 30 H 8.408888 8.535239 8.008189 2.470064 0.000000 31 H 10.198540 10.181304 9.129820 4.283675 2.476228 32 H 10.196380 9.921815 8.355070 4.945391 4.287030 33 H 8.391517 7.891915 6.080494 4.276145 4.949941 34 H 8.491130 6.247768 4.335496 7.851738 9.707398 35 H 8.217666 6.093645 4.012208 8.431390 10.438874 36 H 6.912409 4.628720 2.849196 7.362254 9.508437 37 H 9.081526 7.847030 5.683255 5.460234 6.419026 38 H 8.994203 7.931236 5.607765 6.201294 7.325338 39 H 10.365183 9.026374 6.666676 7.191547 8.066905 31 32 33 34 35 31 H 0.000000 32 H 2.476996 0.000000 33 H 4.297596 2.488863 0.000000 34 H 10.233067 9.084626 7.066720 0.000000 35 H 10.899191 9.519063 7.256175 1.762976 0.000000 36 H 10.333835 9.318660 7.107778 1.766401 1.761890 37 H 5.955843 4.282077 2.652953 4.989619 5.484961 38 H 6.747519 4.706189 2.641616 5.427877 5.343038 39 H 7.286317 5.266613 3.809098 5.239365 5.478021 36 37 38 39 36 H 0.000000 37 H 5.578453 0.000000 38 H 5.766574 1.773043 0.000000 39 H 6.101234 1.770492 1.776146 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2879536 0.2202198 0.1472674 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.9257161869 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.8945727409 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46487314 A.U. after 5 cycles Convg = 0.4039D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14680857D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034622 0.000008279 -0.000043998 2 16 0.000047545 0.000042641 -0.000043898 3 7 0.000020995 -0.000050059 -0.000057497 4 6 0.000017228 -0.000050131 -0.000050618 5 6 0.000017282 -0.000042825 -0.000031157 6 13 -0.000180704 -0.000051501 0.000142595 7 8 -0.000035252 0.000000524 0.000067532 8 6 -0.000139293 -0.000012568 0.000076717 9 6 -0.000112367 -0.000003885 0.000068372 10 6 0.000098689 0.000027783 -0.000067551 11 6 0.000274916 0.000048781 -0.000192533 12 6 0.000238817 0.000039999 -0.000181298 13 6 0.000024025 0.000049990 0.000068675 14 6 0.000023343 0.000106659 0.000136083 15 6 0.000018939 0.000068041 0.000102141 16 6 0.000014247 -0.000027082 0.000001877 17 6 0.000015347 -0.000078871 -0.000061871 18 6 -0.000238092 -0.000161062 0.000399364 19 8 0.000053590 0.000037951 -0.000116729 20 6 -0.000054315 -0.000028564 -0.000050261 21 7 -0.000218026 0.000035800 -0.000019627 22 6 0.000083702 0.000052546 -0.000208808 23 1 0.000002232 -0.000003412 -0.000003568 24 1 -0.000025706 -0.000002749 0.000016112 25 1 -0.000021269 -0.000001875 0.000014176 26 1 0.000010269 0.000002901 -0.000006336 27 1 0.000036908 0.000005981 -0.000025396 28 1 0.000029394 0.000005094 -0.000023950 29 1 0.000002417 0.000007181 0.000008308 30 1 0.000002098 0.000015359 0.000018191 31 1 0.000001533 0.000009540 0.000013244 32 1 0.000000792 -0.000004645 -0.000001734 33 1 0.000001219 -0.000011589 -0.000010338 34 1 -0.000032829 -0.000014649 0.000030512 35 1 -0.000001173 -0.000015434 0.000050755 36 1 -0.000036674 -0.000019452 0.000043965 37 1 -0.000007365 0.000033391 -0.000012154 38 1 0.000009699 -0.000020331 -0.000000002 39 1 0.000023218 0.000002241 -0.000049291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399364 RMS 0.000082873 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000142 Magnitude of corrector gradient = 0.0008951800 Magnitude of analytic gradient = 0.0008964077 Magnitude of difference = 0.0000044286 Angle between gradients (degrees)= 0.2722 Pt 31 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17230 NET REACTION COORDINATE UP TO THIS POINT = 5.29762 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.910845 -1.382653 -0.654452 2 16 0 1.093102 0.002587 -1.504807 3 7 0 -0.451141 -0.164642 -1.186008 4 6 0 -0.882843 -0.575965 0.137192 5 6 0 -2.393889 -0.719357 0.211357 6 13 0 1.314041 2.553143 0.383058 7 8 0 1.796010 1.197895 -0.705786 8 6 0 1.672152 -2.649547 -1.177438 9 6 0 2.201118 -3.760966 -0.535863 10 6 0 2.948862 -3.602983 0.626652 11 6 0 3.178576 -2.333028 1.141121 12 6 0 2.665069 -1.212445 0.497021 13 6 0 -2.959313 -1.623992 1.103721 14 6 0 -4.340164 -1.750234 1.186355 15 6 0 -5.156752 -0.969990 0.377245 16 6 0 -4.590219 -0.067154 -0.515274 17 6 0 -3.210053 0.059548 -0.601736 18 6 0 2.833359 3.205081 1.392392 19 8 0 0.121059 3.606881 -0.244314 20 6 0 -0.418441 0.465681 1.083378 21 7 0 0.097660 1.354930 1.607290 22 6 0 -1.152911 3.404324 -0.777196 23 1 0 -0.416004 -1.514899 0.473867 24 1 0 1.073609 -2.764708 -2.075025 25 1 0 2.027908 -4.750348 -0.942772 26 1 0 3.358138 -4.472419 1.127959 27 1 0 3.764018 -2.209730 2.044862 28 1 0 2.853153 -0.214000 0.871337 29 1 0 -2.320750 -2.239230 1.730403 30 1 0 -4.776411 -2.461501 1.878117 31 1 0 -6.234352 -1.069864 0.439590 32 1 0 -5.225488 0.538882 -1.150894 33 1 0 -2.749595 0.741139 -1.305916 34 1 0 2.521904 3.910206 2.168594 35 1 0 3.543016 3.727234 0.742934 36 1 0 3.380175 2.393197 1.882584 37 1 0 -1.822608 2.904792 -0.060286 38 1 0 -1.127283 2.789305 -1.687475 39 1 0 -1.604011 4.369392 -1.030964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819532 0.000000 3 N 2.710181 1.585649 0.000000 4 C 3.013659 2.633485 1.451348 0.000000 5 C 4.440757 3.952914 2.456544 1.519645 0.000000 6 Al 4.113769 3.180910 3.600582 3.831197 4.948483 7 O 2.583612 1.600399 2.671480 3.321663 4.698112 8 C 1.391226 2.734280 3.268517 3.543445 4.710316 9 C 2.398895 4.041149 4.515608 4.484200 5.560918 10 C 2.765605 4.581168 5.164101 4.907583 6.085454 11 C 2.394669 4.099419 4.826207 4.537650 5.875437 12 C 1.386981 2.820408 3.693406 3.622467 5.090953 13 C 5.183422 5.086477 3.696416 2.518783 1.390820 14 C 6.526776 6.311507 4.823558 3.799042 2.408592 15 C 7.154412 6.599144 5.023457 4.298741 2.779163 16 C 6.634286 5.769244 4.194205 3.798584 2.403587 17 C 5.320368 4.397263 2.828998 2.523053 1.390661 18 C 5.107632 4.655988 5.365735 5.448118 6.642302 19 O 5.316672 3.940133 3.929197 4.318515 5.024833 20 C 3.444121 3.032808 2.355523 1.481879 2.463155 21 N 3.987164 3.536225 3.226886 2.617428 3.529747 22 C 5.684788 4.140750 3.660209 4.092889 4.418372 23 H 2.589366 2.914672 2.140003 1.101311 2.147982 24 H 2.151527 2.825500 3.142540 3.675895 4.629746 25 H 3.382041 4.876488 5.218577 5.202333 6.093700 26 H 3.849455 5.664585 6.198547 5.843791 6.929029 27 H 3.377070 4.962690 5.691087 5.282207 6.595663 28 H 2.140497 2.964920 3.892745 3.824612 5.312477 29 H 4.932308 5.210251 4.037921 2.715207 2.150085 30 H 7.231682 7.208820 5.776883 4.663254 3.389626 31 H 8.224293 7.656527 6.075156 5.382752 3.863172 32 H 7.407159 6.351177 4.826031 4.664827 3.384797 33 H 5.162809 3.918078 2.473400 2.702237 2.135812 34 H 6.029704 5.550210 6.057783 5.987038 7.030551 35 H 5.543250 4.992737 5.900916 6.202635 7.436504 36 H 4.780431 4.734991 5.535140 5.480478 6.769107 37 H 5.716108 4.360137 3.545363 3.610793 3.678942 38 H 5.263325 3.567811 3.071553 3.835909 4.185757 39 H 6.751444 5.154409 4.680878 5.132371 5.297418 6 7 8 9 10 6 Al 0.000000 7 O 1.804043 0.000000 8 C 5.443471 3.878223 0.000000 9 C 6.441995 4.978283 1.388048 0.000000 10 C 6.374156 5.113990 2.407025 1.391230 0.000000 11 C 5.284488 4.217816 2.783023 2.409711 1.389328 12 C 4.002240 2.830504 2.419703 2.788738 2.410811 13 C 6.019084 5.818115 5.263642 5.821077 6.249042 14 C 7.150830 7.065713 6.522594 7.056731 7.541608 15 C 7.367744 7.362987 7.202214 7.922220 8.526185 16 C 6.521752 6.513107 6.806212 7.730908 8.404988 17 C 5.258826 5.134912 5.613070 6.624307 7.270165 18 C 1.937035 3.083381 6.498392 7.255598 6.851965 19 O 1.710896 2.970123 6.513026 7.661385 7.793407 20 C 2.801685 2.939565 4.380242 5.229587 5.301071 21 N 2.100962 2.873912 5.125386 5.932119 5.802750 22 C 2.855967 3.683688 6.692573 7.915121 8.240005 23 H 4.421569 3.693757 2.893895 3.593563 3.963049 24 H 5.863405 4.254281 1.084978 2.152400 3.393867 25 H 7.457105 5.957477 2.143593 1.083722 2.151208 26 H 7.354709 6.160790 3.388254 2.147827 1.083852 27 H 5.607935 4.801149 3.866854 3.392511 2.148710 28 H 3.203805 2.366077 3.394722 3.871218 3.399152 29 H 6.163918 5.890379 4.956529 5.281944 5.553998 30 H 8.029661 7.953895 7.138329 7.496787 7.908792 31 H 8.373028 8.422667 8.223320 8.907901 9.528016 32 H 7.012538 7.066389 7.598963 8.603571 9.334598 33 H 4.759110 4.607744 5.573609 6.735837 7.421497 34 H 2.547291 4.018160 7.412717 8.140262 7.681659 35 H 2.544864 3.398291 6.917464 7.714218 7.355177 36 H 2.557943 3.261592 6.140875 6.716606 6.141463 37 H 3.187283 4.052722 6.656731 7.800569 8.098761 38 H 3.209819 3.470149 6.138248 7.437104 7.926631 39 H 3.716617 4.660931 7.747271 8.990376 9.329261 11 12 13 14 15 11 C 0.000000 12 C 1.390776 0.000000 13 C 6.178820 5.671960 0.000000 14 C 7.541429 7.059582 1.389070 0.000000 15 C 8.480511 7.826494 2.405041 1.389336 0.000000 16 C 8.260267 7.414557 2.775743 2.406414 1.390202 17 C 7.041062 6.110834 2.409515 2.783835 2.409977 18 C 5.554543 4.510493 7.547074 8.721068 9.072133 19 O 6.822782 5.499771 6.218354 7.116742 7.013513 20 C 4.557920 3.559208 3.289860 4.505640 5.001136 21 N 4.828084 3.796802 4.297981 5.432634 5.875976 22 C 7.440358 6.124963 5.664353 6.370525 6.041365 23 H 3.746407 3.095969 2.622411 3.995255 4.772940 24 H 3.867923 3.399660 5.260239 6.401148 6.931958 25 H 3.392652 3.872432 6.231742 7.354333 8.225138 26 H 2.146954 3.392028 6.929958 8.165633 9.237637 27 H 1.083832 2.144312 6.814104 8.162471 9.159587 28 H 2.160778 1.082766 5.985553 7.362273 8.060659 29 H 5.531604 5.237740 1.085823 2.147822 3.388940 30 H 7.990087 7.670932 2.145450 1.083857 2.149856 31 H 9.523179 8.900748 3.387330 2.146744 1.084013 32 H 9.172213 8.248859 3.859645 3.389186 2.148634 33 H 7.112082 6.032053 3.382924 3.866299 3.399323 34 H 6.361201 5.390381 7.861618 8.949489 9.272917 35 H 6.084254 5.023117 8.428884 9.609569 9.893614 36 H 4.788279 3.928335 7.545432 8.789561 9.298182 37 H 7.340979 6.115675 4.812161 5.437046 5.130485 38 H 7.264962 5.930258 5.533922 6.260105 5.884894 39 H 8.515487 7.191432 6.504950 7.060656 6.566126 16 17 18 19 20 16 C 0.000000 17 C 1.388665 0.000000 18 C 8.334040 7.098855 0.000000 19 O 5.980644 4.879306 3.193246 0.000000 20 C 4.499260 3.285978 4.263098 3.452675 0.000000 21 N 5.338896 4.183153 3.309575 2.915522 1.153953 22 C 4.892325 3.930667 4.542814 1.395706 3.554829 23 H 4.527521 3.382679 5.803469 5.199698 2.072248 24 H 6.464408 5.338236 7.124471 6.697463 4.757850 25 H 8.118785 7.119525 8.330101 8.600418 6.107116 26 H 9.234878 8.165274 7.699956 8.811181 6.216862 27 H 8.996567 7.796907 5.532812 7.234946 5.057197 28 H 7.572849 6.245577 3.458613 4.827851 3.348172 29 H 3.861538 3.393246 7.504640 6.636186 3.369565 30 H 3.390559 3.867666 9.500246 8.081782 5.309605 31 H 2.149503 3.392096 10.070072 7.920285 6.049560 32 H 1.083909 2.143202 8.861260 6.230576 5.301418 33 H 2.160174 1.082800 6.672424 4.192867 3.349460 34 H 8.579326 7.440270 1.093935 3.417336 4.657045 35 H 9.062560 7.801538 1.094556 3.563556 5.142643 36 H 8.679299 7.419492 1.094737 4.076586 4.333997 37 H 4.086459 3.211477 4.886560 2.074762 3.037913 38 H 4.639541 3.601156 5.034395 2.075935 3.685012 39 H 5.372738 4.619346 5.188307 2.043553 4.595104 21 22 23 24 25 21 N 0.000000 22 C 3.383743 0.000000 23 H 3.128006 5.129030 0.000000 24 H 5.611002 6.685709 3.205903 0.000000 25 H 6.892249 8.754639 4.295078 2.476983 0.000000 26 H 6.694661 9.274819 4.839308 4.288876 2.476829 27 H 5.132295 7.978584 4.519225 4.951744 4.288913 28 H 3.255136 5.644332 3.540862 4.284150 4.954843 29 H 4.333804 6.285031 2.394076 5.126313 5.688797 30 H 6.196375 7.388392 4.677727 7.066965 7.713299 31 H 6.880226 6.878950 5.835444 7.912147 9.149963 32 H 6.050571 4.993625 5.476222 7.172611 8.979478 33 H 4.119510 3.149841 3.701754 5.243986 7.287856 34 H 3.566715 4.736862 6.398060 8.041165 9.215737 35 H 4.271466 4.946393 6.574664 7.495611 8.775338 36 H 3.453794 5.352165 5.627493 6.898326 7.800096 37 H 2.978306 1.100902 4.668782 6.677610 8.614315 38 H 3.796497 1.098869 4.868623 5.986750 8.207081 39 H 4.352361 1.095101 6.188761 7.691235 9.816734 26 27 28 29 30 26 H 0.000000 27 H 2.474917 0.000000 28 H 4.295928 2.487925 0.000000 29 H 6.131871 6.092960 5.622173 0.000000 30 H 8.412932 8.545766 8.017176 2.470120 0.000000 31 H 10.201328 10.190367 9.137924 4.283678 2.476208 32 H 10.197301 9.928693 8.361859 4.945431 4.287059 33 H 8.391027 7.896993 6.086338 4.276183 4.950045 34 H 8.488263 6.245940 4.336090 7.839571 9.692700 35 H 8.210770 6.082055 4.003214 8.423631 10.430818 36 H 6.906999 4.621754 2.845672 7.347319 9.491997 37 H 9.092596 7.861321 5.697150 5.469523 6.424909 38 H 8.987675 7.927516 5.604572 6.196162 7.321239 39 H 10.366364 9.031129 6.670273 7.198108 8.073907 31 32 33 34 35 31 H 0.000000 32 H 2.476996 0.000000 33 H 4.297680 2.488973 0.000000 34 H 10.220692 9.077825 7.064269 0.000000 35 H 10.895003 9.520444 7.260269 1.763137 0.000000 36 H 10.320569 9.311171 7.104217 1.766280 1.762093 37 H 5.959131 4.285621 2.663136 4.985333 5.487394 38 H 6.745349 4.706124 2.640542 5.426071 5.347738 39 H 7.293016 5.272787 3.814732 5.241297 5.481877 36 37 38 39 36 H 0.000000 37 H 5.577223 0.000000 38 H 5.763627 1.773290 0.000000 39 H 6.102148 1.770608 1.776219 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2879754 0.2201809 0.1473010 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.9111115855 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.8799791120 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46491994 A.U. after 9 cycles Convg = 0.5872D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14726227D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038125 0.000002512 -0.000023736 2 16 0.000049855 0.000045420 -0.000024840 3 7 0.000017803 -0.000040651 -0.000053830 4 6 0.000008935 -0.000046620 -0.000051150 5 6 0.000006501 -0.000047165 -0.000031652 6 13 -0.000162562 -0.000039998 0.000156346 7 8 -0.000037775 0.000007025 0.000067702 8 6 -0.000134987 0.000006726 0.000082086 9 6 -0.000090812 -0.000002691 0.000083621 10 6 0.000096263 0.000037027 -0.000078148 11 6 0.000271194 0.000028413 -0.000187219 12 6 0.000214937 0.000042217 -0.000188885 13 6 0.000020067 0.000046324 0.000053030 14 6 0.000020991 0.000096477 0.000124700 15 6 0.000012972 0.000065628 0.000091967 16 6 0.000002564 -0.000030784 0.000006627 17 6 0.000006538 -0.000070628 -0.000057806 18 6 -0.000185652 -0.000143345 0.000340948 19 8 0.000045177 0.000034143 -0.000089198 20 6 -0.000047384 -0.000003091 -0.000033348 21 7 -0.000221594 0.000000522 -0.000030667 22 6 0.000050812 0.000059501 -0.000210508 23 1 0.000001454 -0.000002909 -0.000003394 24 1 -0.000015890 0.000003391 0.000032006 25 1 -0.000015864 0.000009980 0.000022148 26 1 0.000010522 0.000002544 -0.000007539 27 1 0.000027720 0.000000303 -0.000040148 28 1 0.000035187 -0.000017986 -0.000025424 29 1 0.000001972 0.000007293 0.000006008 30 1 0.000004372 0.000017573 0.000013350 31 1 0.000003287 0.000009972 0.000011688 32 1 -0.000000097 -0.000005012 -0.000000557 33 1 -0.000000701 -0.000013933 -0.000004758 34 1 -0.000022018 -0.000017395 0.000012559 35 1 -0.000031181 -0.000035076 0.000072215 36 1 -0.000045200 -0.000001293 0.000022557 37 1 0.000014049 0.000047681 -0.000059441 38 1 -0.000000828 0.000001555 0.000041289 39 1 0.000051245 -0.000053651 -0.000038600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340948 RMS 0.000077440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.910840 -1.382621 -0.654361 2 16 0 1.093112 0.002612 -1.504745 3 7 0 -0.451152 -0.164607 -1.186015 4 6 0 -0.882910 -0.575955 0.137157 5 6 0 -2.393953 -0.719375 0.211300 6 13 0 1.314025 2.553148 0.383147 7 8 0 1.795985 1.197936 -0.705739 8 6 0 1.672104 -2.649496 -1.177316 9 6 0 2.201132 -3.760933 -0.535825 10 6 0 2.948980 -3.602999 0.626592 11 6 0 3.178737 -2.333072 1.141035 12 6 0 2.665179 -1.212470 0.497011 13 6 0 -2.959351 -1.624032 1.103643 14 6 0 -4.340196 -1.750265 1.186316 15 6 0 -5.156809 -0.970005 0.377248 16 6 0 -4.590304 -0.067157 -0.515262 17 6 0 -3.210138 0.059556 -0.601742 18 6 0 2.833494 3.205111 1.392139 19 8 0 0.121006 3.606869 -0.244136 20 6 0 -0.418523 0.465668 1.083380 21 7 0 0.097632 1.354857 1.607307 22 6 0 -1.152825 3.404301 -0.777342 23 1 0 -0.416071 -1.514890 0.473832 24 1 0 1.073467 -2.764621 -2.074815 25 1 0 2.027882 -4.750292 -0.942718 26 1 0 3.358310 -4.472447 1.127832 27 1 0 3.764291 -2.209799 2.044678 28 1 0 2.853449 -0.214096 0.871346 29 1 0 -2.320772 -2.239280 1.730296 30 1 0 -4.776419 -2.461536 1.878078 31 1 0 -6.234405 -1.069870 0.439621 32 1 0 -5.225590 0.538892 -1.150850 33 1 0 -2.749690 0.741172 -1.305893 34 1 0 2.522309 3.910348 2.168311 35 1 0 3.542942 3.727134 0.742467 36 1 0 3.380387 2.393260 1.882203 37 1 0 -1.822739 2.904843 -0.060702 38 1 0 -1.127029 2.789216 -1.687488 39 1 0 -1.603764 4.369279 -1.031329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819533 0.000000 3 N 2.710207 1.585656 0.000000 4 C 3.013677 2.633486 1.451347 0.000000 5 C 4.440777 3.952936 2.456569 1.519643 0.000000 6 Al 4.113744 3.180908 3.600600 3.831230 4.948539 7 O 2.583622 1.600387 2.671482 3.321693 4.698151 8 C 1.391204 2.734250 3.268481 3.543375 4.710248 9 C 2.398893 4.041137 4.515631 4.484229 5.560942 10 C 2.765620 4.581187 5.164202 4.907741 6.085613 11 C 2.394654 4.099440 4.826334 4.537864 5.875653 12 C 1.386953 2.820434 3.693524 3.622649 5.091128 13 C 5.183399 5.086465 3.696420 2.518763 1.390811 14 C 6.526769 6.311516 4.823581 3.799022 2.408579 15 C 7.154448 6.599197 5.023511 4.298736 2.779160 16 C 6.634355 5.769330 4.194280 3.798591 2.403589 17 C 5.320438 4.397343 2.829069 2.523061 1.390658 18 C 5.107518 4.655842 5.365704 5.448220 6.642452 19 O 5.316653 3.940151 3.929190 4.318478 5.024821 20 C 3.444103 3.032796 2.355518 1.481881 2.463163 21 N 3.987061 3.536159 3.226854 2.617411 3.529769 22 C 5.684698 4.140633 3.660118 4.092872 4.418429 23 H 2.589368 2.914655 2.139997 1.101312 2.147972 24 H 2.151466 2.825411 3.142372 3.675662 4.629509 25 H 3.382020 4.876450 5.218554 5.202301 6.093658 26 H 3.849469 5.664604 6.198659 5.843974 6.929221 27 H 3.377028 4.962698 5.691235 5.282477 6.595954 28 H 2.140501 2.965056 3.893016 3.824965 5.312833 29 H 4.932240 5.210200 4.037898 2.715177 2.150073 30 H 7.231648 7.208808 5.776892 4.663221 3.389604 31 H 8.224331 7.656585 6.075212 5.382744 3.863166 32 H 7.407249 6.351286 4.826117 4.664838 3.384798 33 H 5.162899 3.918181 2.473475 2.702236 2.135795 34 H 6.029667 5.550166 6.057907 5.987321 7.030921 35 H 5.542967 4.992363 5.900634 6.202511 7.436418 36 H 4.780272 4.734790 5.535100 5.480613 6.769299 37 H 5.716152 4.360091 3.545293 3.610870 3.679026 38 H 5.263100 3.567574 3.071377 3.835792 4.185774 39 H 6.751215 5.154129 4.680659 5.132284 5.297446 6 7 8 9 10 6 Al 0.000000 7 O 1.804040 0.000000 8 C 5.443416 3.878204 0.000000 9 C 6.441979 4.978292 1.388047 0.000000 10 C 6.374205 5.114046 2.407003 1.391198 0.000000 11 C 5.284571 4.217889 2.782952 2.409639 1.389300 12 C 4.002307 2.830576 2.419631 2.788683 2.410801 13 C 6.019110 5.818126 5.263528 5.821064 6.249181 14 C 7.150851 7.065726 6.522509 7.056737 7.541751 15 C 7.367791 7.363028 7.202181 7.922265 8.526350 16 C 6.521828 6.513174 6.806213 7.730977 8.405166 17 C 5.258904 5.134978 5.613068 6.624374 7.270341 18 C 1.936983 3.083224 6.498258 7.255529 6.851989 19 O 1.710880 2.970117 6.512974 7.661365 7.793446 20 C 2.801718 2.939593 4.380150 5.229586 5.301206 21 N 2.100971 2.873884 5.125225 5.932035 5.802786 22 C 2.855967 3.683566 6.692434 7.915045 8.240030 23 H 4.421583 3.693779 2.893802 3.593587 3.963218 24 H 5.863285 4.254205 1.084954 2.152384 3.393821 25 H 7.457060 5.957462 2.143585 1.083702 2.151148 26 H 7.354770 6.160851 3.388237 2.147805 1.083851 27 H 5.608044 4.801216 3.866759 3.392414 2.148652 28 H 3.204029 2.366275 3.394667 3.871137 3.399072 29 H 6.163922 5.890365 4.956363 5.281888 5.554113 30 H 8.029656 7.953888 7.138221 7.496771 7.908915 31 H 8.373067 8.422705 8.223295 8.907951 9.528182 32 H 7.012627 7.066469 7.598993 8.603659 9.334782 33 H 4.759191 4.607817 5.573636 6.735918 7.421667 34 H 2.547302 4.018070 7.412666 8.140273 7.681752 35 H 2.544686 3.397941 6.917154 7.713989 7.355071 36 H 2.557847 3.261375 6.140706 6.716516 6.141480 37 H 3.187473 4.052748 6.656684 7.800631 8.098993 38 H 3.209673 3.469873 6.137997 7.436897 7.926489 39 H 3.716527 4.660657 7.746989 8.990168 9.329169 11 12 13 14 15 11 C 0.000000 12 C 1.390776 0.000000 13 C 6.179018 5.672101 0.000000 14 C 7.541622 7.059720 1.389065 0.000000 15 C 8.480722 7.826662 2.405041 1.389336 0.000000 16 C 8.260489 7.414747 2.775737 2.406403 1.390193 17 C 7.041283 6.111028 2.409502 2.783817 2.409968 18 C 5.554612 4.510499 7.547245 8.721235 9.072295 19 O 6.822853 5.499831 6.218314 7.116699 7.013503 20 C 4.558130 3.559381 3.289842 4.505604 5.001113 21 N 4.828192 3.796870 4.297977 5.432618 5.875984 22 C 7.440434 6.125007 5.664430 6.370623 6.041483 23 H 3.746628 3.096142 2.622375 3.995222 4.772927 24 H 3.867827 3.399561 5.259959 6.400910 6.931782 25 H 3.392558 3.872358 6.231661 7.354275 8.225124 26 H 2.146939 3.392023 6.930144 8.165825 9.237842 27 H 1.083808 2.144291 6.814399 8.162761 9.159882 28 H 2.160695 1.082738 5.985860 7.362578 8.061003 29 H 5.531783 5.237847 1.085821 2.147818 3.388939 30 H 7.990258 7.671042 2.145436 1.083849 2.149849 31 H 9.523387 8.900911 3.387329 2.146746 1.084009 32 H 9.172438 8.249057 3.859639 3.389175 2.148623 33 H 7.112290 6.032245 3.382899 3.866274 3.399311 34 H 6.361327 5.390446 7.862027 8.949907 9.273328 35 H 6.084209 5.022987 8.428834 9.609515 9.893542 36 H 4.788340 3.928302 7.545665 8.789793 9.298396 37 H 7.341300 6.115940 4.812307 5.437157 5.130524 38 H 7.264847 5.930124 5.533948 6.260199 5.885067 39 H 8.515456 7.191358 6.505036 7.060796 6.566291 16 17 18 19 20 16 C 0.000000 17 C 1.388666 0.000000 18 C 8.334188 7.098984 0.000000 19 O 5.980670 4.879327 3.193180 0.000000 20 C 4.499257 3.285982 4.263273 3.452613 0.000000 21 N 5.338930 4.183187 3.309785 2.915467 1.153939 22 C 4.892440 3.930737 4.542804 1.395703 3.554863 23 H 4.527523 3.382685 5.803565 5.199649 2.072237 24 H 6.464273 5.338089 7.124266 6.697346 4.757625 25 H 8.118797 7.119534 8.330007 8.600368 6.107062 26 H 9.235086 8.165476 7.700013 8.811231 6.217027 27 H 8.996859 7.797191 5.532942 7.235042 5.057485 28 H 7.573225 6.245956 3.458699 4.828076 3.348558 29 H 3.861531 3.393232 7.504812 6.636123 3.369539 30 H 3.390540 3.867641 9.500410 8.081714 5.309549 31 H 2.149489 3.392083 10.070231 7.920269 6.049527 32 H 1.083908 2.143205 8.861397 6.230626 5.301418 33 H 2.160175 1.082793 6.672504 4.192903 3.349457 34 H 8.579707 7.440615 1.093910 3.417347 4.657402 35 H 9.062462 7.801418 1.094485 3.563355 5.142625 36 H 8.679482 7.419648 1.094695 4.076485 4.334218 37 H 4.086420 3.211426 4.886861 2.074761 3.038144 38 H 4.639748 3.601282 5.034164 2.075912 3.684910 39 H 5.372868 4.619383 5.188231 2.043471 4.595103 21 22 23 24 25 21 N 0.000000 22 C 3.383846 0.000000 23 H 3.127956 5.129005 0.000000 24 H 5.610738 6.685463 3.205643 0.000000 25 H 6.892122 8.754521 4.295037 2.476982 0.000000 26 H 6.694729 9.274869 4.839505 4.288837 2.476775 27 H 5.132491 7.978719 4.519500 4.951624 4.288794 28 H 3.255423 5.644573 3.541164 4.284084 4.954742 29 H 4.333778 6.285090 2.394020 5.125984 5.688671 30 H 6.196333 7.388486 4.677679 7.066710 7.713223 31 H 6.880224 6.879074 5.835429 7.911989 9.149959 32 H 6.050613 4.993745 5.476229 7.172519 8.979512 33 H 4.119537 3.149857 3.701758 5.243887 7.287885 34 H 3.567116 4.737042 6.398323 8.041049 9.215728 35 H 4.271511 4.946137 6.574555 7.495216 8.775079 36 H 3.454031 5.352140 5.627631 6.898087 7.799986 37 H 2.978680 1.100825 4.668885 6.677386 8.614310 38 H 3.796427 1.098800 4.868480 5.986427 8.206847 39 H 4.352458 1.095006 6.188665 7.690836 9.816481 26 27 28 29 30 26 H 0.000000 27 H 2.474874 0.000000 28 H 4.295838 2.487805 0.000000 29 H 6.132045 6.093250 5.622431 0.000000 30 H 8.413112 8.546043 8.017442 2.470109 0.000000 31 H 10.201536 10.190661 9.138261 4.283677 2.476210 32 H 10.197512 9.928981 8.362244 4.945423 4.287041 33 H 8.391216 7.897246 6.086712 4.276155 4.950013 34 H 8.488389 6.246119 4.336220 7.839975 9.693119 35 H 8.210708 6.082099 4.003162 8.423601 10.430772 36 H 6.907061 4.621897 2.845663 7.347565 9.492235 37 H 9.092871 7.861749 5.697651 5.469709 6.425038 38 H 8.987550 7.927435 5.604616 6.196132 7.321318 39 H 10.366306 9.031175 6.670401 7.198176 8.074058 31 32 33 34 35 31 H 0.000000 32 H 2.476978 0.000000 33 H 4.297666 2.488983 0.000000 34 H 10.221104 9.078187 7.064541 0.000000 35 H 10.894929 9.520331 7.260094 1.763035 0.000000 36 H 10.320782 9.311333 7.104308 1.766271 1.762000 37 H 5.959150 4.285504 2.662933 4.985878 5.487420 38 H 6.745549 4.706394 2.640669 5.426029 5.347242 39 H 7.293207 5.272929 3.814668 5.241450 5.481541 36 37 38 39 36 H 0.000000 37 H 5.577555 0.000000 38 H 5.763356 1.773080 0.000000 39 H 6.102056 1.770491 1.776069 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2879803 0.2201765 0.1472978 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.9124509357 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.8813189353 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46492001 A.U. after 6 cycles Convg = 0.3032D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14721326D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032076 0.000010353 -0.000032900 2 16 0.000045531 0.000045988 -0.000026645 3 7 0.000018252 -0.000043739 -0.000054249 4 6 0.000010498 -0.000045740 -0.000049863 5 6 0.000010853 -0.000041382 -0.000033932 6 13 -0.000172357 -0.000047410 0.000150071 7 8 -0.000035773 0.000004360 0.000069043 8 6 -0.000135246 -0.000007947 0.000082184 9 6 -0.000104127 -0.000001193 0.000067765 10 6 0.000102823 0.000025025 -0.000068807 11 6 0.000272043 0.000042081 -0.000187417 12 6 0.000233450 0.000035832 -0.000170914 13 6 0.000018707 0.000042848 0.000057521 14 6 0.000018722 0.000096535 0.000123602 15 6 0.000012804 0.000062131 0.000095383 16 6 0.000006375 -0.000025433 0.000002734 17 6 0.000007251 -0.000072536 -0.000058341 18 6 -0.000211990 -0.000148145 0.000352564 19 8 0.000042293 0.000034696 -0.000088905 20 6 -0.000057803 -0.000028088 -0.000046624 21 7 -0.000206295 0.000026534 -0.000016189 22 6 0.000085809 0.000047496 -0.000208905 23 1 0.000001652 -0.000003173 -0.000003493 24 1 -0.000024671 -0.000001952 0.000016965 25 1 -0.000019887 -0.000001170 0.000013750 26 1 0.000010741 0.000002490 -0.000006859 27 1 0.000035862 0.000004980 -0.000025579 28 1 0.000029208 0.000004337 -0.000023355 29 1 0.000002105 0.000006171 0.000006917 30 1 0.000001857 0.000013872 0.000016447 31 1 0.000001093 0.000008742 0.000012400 32 1 0.000000021 -0.000004154 -0.000001262 33 1 0.000000430 -0.000010393 -0.000009307 34 1 -0.000027862 -0.000012193 0.000026805 35 1 0.000000175 -0.000014342 0.000042893 36 1 -0.000032408 -0.000017933 0.000038579 37 1 -0.000007974 0.000032890 -0.000014180 38 1 0.000010754 -0.000020062 0.000001151 39 1 0.000025003 -0.000000376 -0.000049051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352564 RMS 0.000077820 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000166 Magnitude of corrector gradient = 0.0008415623 Magnitude of analytic gradient = 0.0008417556 Magnitude of difference = 0.0000079067 Angle between gradients (degrees)= 0.5381 Pt 32 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.910834 -1.382607 -0.654306 2 16 0 1.093113 0.002626 -1.504703 3 7 0 -0.451163 -0.164590 -1.186016 4 6 0 -0.882955 -0.575949 0.137141 5 6 0 -2.393997 -0.719380 0.211266 6 13 0 1.314012 2.553149 0.383206 7 8 0 1.795969 1.197955 -0.705700 8 6 0 1.672060 -2.649479 -1.177248 9 6 0 2.201133 -3.760923 -0.535809 10 6 0 2.949067 -3.603004 0.626552 11 6 0 3.178859 -2.333082 1.140989 12 6 0 2.665260 -1.212470 0.497012 13 6 0 -2.959384 -1.624065 1.103587 14 6 0 -4.340227 -1.750303 1.186277 15 6 0 -5.156852 -0.970022 0.377241 16 6 0 -4.590360 -0.067152 -0.515254 17 6 0 -3.210195 0.059569 -0.601747 18 6 0 2.833614 3.205150 1.391961 19 8 0 0.120962 3.606870 -0.244012 20 6 0 -0.418569 0.465656 1.083386 21 7 0 0.097626 1.354815 1.607326 22 6 0 -1.152770 3.404282 -0.777441 23 1 0 -0.416119 -1.514887 0.473814 24 1 0 1.073362 -2.764594 -2.074706 25 1 0 2.027855 -4.750276 -0.942703 26 1 0 3.358434 -4.472458 1.127754 27 1 0 3.764479 -2.209819 2.044589 28 1 0 2.853567 -0.214098 0.871332 29 1 0 -2.320796 -2.239331 1.730214 30 1 0 -4.776438 -2.461594 1.878024 31 1 0 -6.234447 -1.069891 0.439625 32 1 0 -5.225655 0.538911 -1.150820 33 1 0 -2.749756 0.741209 -1.305881 34 1 0 2.522604 3.910474 2.168122 35 1 0 3.542961 3.727085 0.742102 36 1 0 3.380579 2.393326 1.881989 37 1 0 -1.822857 2.904990 -0.060845 38 1 0 -1.126835 2.789037 -1.687475 39 1 0 -1.603601 4.369242 -1.031686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819537 0.000000 3 N 2.710224 1.585658 0.000000 4 C 3.013692 2.633485 1.451346 0.000000 5 C 4.440794 3.952946 2.456581 1.519643 0.000000 6 Al 4.113734 3.180907 3.600612 3.831248 4.948570 7 O 2.583628 1.600382 2.671485 3.321708 4.698171 8 C 1.391203 2.734240 3.268460 3.543338 4.710209 9 C 2.398896 4.041134 4.515646 4.484253 5.560964 10 C 2.765626 4.581199 5.164268 4.907849 6.085728 11 C 2.394655 4.099458 4.826425 4.538013 5.875810 12 C 1.386952 2.820455 3.693606 3.622774 5.091254 13 C 5.183388 5.086456 3.696421 2.518755 1.390811 14 C 6.526769 6.311523 4.823596 3.799016 2.408580 15 C 7.154475 6.599229 5.023545 4.298737 2.779162 16 C 6.634401 5.769380 4.194325 3.798598 2.403590 17 C 5.320486 4.397389 2.829111 2.523070 1.390658 18 C 5.107469 4.655767 5.365713 5.448318 6.642582 19 O 5.316659 3.940177 3.929199 4.318460 5.024812 20 C 3.444091 3.032785 2.355516 1.481882 2.463173 21 N 3.987002 3.536119 3.226844 2.617409 3.529795 22 C 5.684641 4.140551 3.660059 4.092859 4.418459 23 H 2.589375 2.914645 2.139992 1.101312 2.147967 24 H 2.151461 2.825385 3.142287 3.675542 4.629378 25 H 3.382021 4.876440 5.218549 5.202296 6.093647 26 H 3.849475 5.664617 6.198733 5.844097 6.929358 27 H 3.377027 4.962720 5.691346 5.282663 6.596158 28 H 2.140498 2.965082 3.893119 3.825124 5.312996 29 H 4.932201 5.210167 4.037880 2.715163 2.150073 30 H 7.231633 7.208804 5.776900 4.663212 3.389604 31 H 8.224359 7.656621 6.075249 5.382745 3.863167 32 H 7.407310 6.351351 4.826171 4.664847 3.384799 33 H 5.162969 3.918250 2.473534 2.702252 2.135795 34 H 6.029682 5.550167 6.058025 5.987545 7.031201 35 H 5.542811 4.992143 5.900492 6.202484 7.436418 36 H 4.780231 4.734726 5.535146 5.480767 6.769489 37 H 5.716305 4.360198 3.545402 3.611032 3.679172 38 H 5.262840 3.567304 3.071141 3.835600 4.185679 39 H 6.751106 5.153964 4.680551 5.132290 5.297522 6 7 8 9 10 6 Al 0.000000 7 O 1.804037 0.000000 8 C 5.443396 3.878203 0.000000 9 C 6.441978 4.978302 1.388045 0.000000 10 C 6.374233 5.114073 2.407001 1.391196 0.000000 11 C 5.284614 4.217922 2.782943 2.409632 1.389299 12 C 4.002338 2.830606 2.419625 2.788682 2.410805 13 C 6.019135 5.818135 5.263455 5.821058 6.249285 14 C 7.150877 7.065741 6.522451 7.056739 7.541857 15 C 7.367826 7.363057 7.202156 7.922294 8.526469 16 C 6.521872 6.513214 6.806214 7.731025 8.405292 17 C 5.258947 5.135017 5.613070 6.624422 7.270465 18 C 1.936978 3.083135 6.498209 7.255515 6.852017 19 O 1.710876 2.970130 6.512967 7.661372 7.793481 20 C 2.801735 2.939603 4.380098 5.229588 5.301289 21 N 2.100969 2.873859 5.125141 5.931993 5.802810 22 C 2.855966 3.683488 6.692349 7.914999 8.240044 23 H 4.421593 3.693792 2.893751 3.593609 3.963337 24 H 5.863245 4.254190 1.084953 2.152381 3.393818 25 H 7.457053 5.957466 2.143584 1.083701 2.151146 26 H 7.354806 6.160879 3.388236 2.147805 1.083851 27 H 5.608106 4.801255 3.866750 3.392407 2.148648 28 H 3.204084 2.366313 3.394661 3.871135 3.399077 29 H 6.163937 5.890362 4.956254 5.281851 5.554200 30 H 8.029677 7.953896 7.138145 7.496756 7.909010 31 H 8.373102 8.422735 8.223273 8.907981 9.528302 32 H 7.012677 7.066517 7.599013 8.603720 9.334913 33 H 4.759239 4.607869 5.573668 6.735986 7.421797 34 H 2.547341 4.018035 7.412685 8.140326 7.681839 35 H 2.544631 3.397737 6.916990 7.713872 7.355017 36 H 2.557850 3.261294 6.140672 6.716519 6.141523 37 H 3.187620 4.052864 6.656796 7.800801 8.099245 38 H 3.209533 3.469612 6.137720 7.436645 7.926279 39 H 3.716528 4.660515 7.746844 8.990077 9.329161 11 12 13 14 15 11 C 0.000000 12 C 1.390778 0.000000 13 C 6.179169 5.672209 0.000000 14 C 7.541773 7.059829 1.389065 0.000000 15 C 8.480880 7.826785 2.405040 1.389336 0.000000 16 C 8.260650 7.414880 2.775736 2.406402 1.390192 17 C 7.041443 6.111163 2.409501 2.783817 2.409969 18 C 5.554655 4.510503 7.547404 8.721400 9.072446 19 O 6.822902 5.499873 6.218298 7.116686 7.013502 20 C 4.558260 3.559485 3.289846 4.505603 5.001114 21 N 4.828256 3.796906 4.297998 5.432640 5.876012 22 C 7.440479 6.125029 5.664486 6.370699 6.041564 23 H 3.746790 3.096270 2.622352 3.995203 4.772919 24 H 3.867818 3.399553 5.259790 6.400761 6.931674 25 H 3.392552 3.872356 6.231617 7.354241 8.225119 26 H 2.146940 3.392027 6.930277 8.165962 9.237988 27 H 1.083807 2.144291 6.814611 8.162972 9.160093 28 H 2.160700 1.082738 5.986013 7.362730 8.061164 29 H 5.531924 5.237937 1.085821 2.147817 3.388938 30 H 7.990400 7.671139 2.145435 1.083849 2.149849 31 H 9.523544 8.901033 3.387328 2.146746 1.084009 32 H 9.172600 8.249195 3.859638 3.389174 2.148623 33 H 7.112448 6.032386 3.382899 3.866275 3.399312 34 H 6.361420 5.390501 7.862350 8.950243 9.273647 35 H 6.084185 5.022911 8.428878 9.609564 9.893568 36 H 4.788393 3.928308 7.545891 8.790024 9.298608 37 H 7.341592 6.116198 4.812478 5.437299 5.130611 38 H 7.264662 5.929926 5.533872 6.260187 5.885118 39 H 8.515491 7.191356 6.505173 7.060971 6.566462 16 17 18 19 20 16 C 0.000000 17 C 1.388667 0.000000 18 C 8.334316 7.099097 0.000000 19 O 5.980682 4.879336 3.193160 0.000000 20 C 4.499264 3.285994 4.263419 3.452579 0.000000 21 N 5.338965 4.183222 3.309948 2.915432 1.153939 22 C 4.892506 3.930772 4.542821 1.395701 3.554892 23 H 4.527524 3.382691 5.803664 5.199627 2.072229 24 H 6.464196 5.338011 7.124192 6.697317 4.757512 25 H 8.118813 7.119552 8.329989 8.600366 6.107043 26 H 9.235232 8.165618 7.700059 8.811271 6.217128 27 H 8.997064 7.797390 5.533021 7.235108 5.057664 28 H 7.573392 6.246124 3.458715 4.828138 3.348717 29 H 3.861530 3.393231 7.504981 6.636099 3.369541 30 H 3.390539 3.867640 9.500587 8.081696 5.309545 31 H 2.149488 3.392084 10.070385 7.920269 6.049527 32 H 1.083908 2.143206 8.861512 6.230649 5.301426 33 H 2.160176 1.082793 6.672585 4.192923 3.349472 34 H 8.579992 7.440875 1.093908 3.417374 4.657673 35 H 9.062455 7.801392 1.094488 3.563278 5.142676 36 H 8.679666 7.419816 1.094695 4.076478 4.334421 37 H 4.086464 3.211496 4.887072 2.074757 3.038362 38 H 4.639819 3.601276 5.034008 2.075918 3.684754 39 H 5.372991 4.619445 5.188261 2.043468 4.595195 21 22 23 24 25 21 N 0.000000 22 C 3.383921 0.000000 23 H 3.127934 5.128988 0.000000 24 H 5.610611 6.685327 3.205507 0.000000 25 H 6.892066 8.754456 4.295029 2.476978 0.000000 26 H 6.694772 9.274899 4.839640 4.288835 2.476775 27 H 5.132604 7.978805 4.519698 4.951614 4.288788 28 H 3.255516 5.644632 3.541317 4.284076 4.954740 29 H 4.333792 6.285140 2.393983 5.125781 5.688594 30 H 6.196350 7.388570 4.677654 7.066544 7.713169 31 H 6.880252 6.879165 5.835420 7.911886 9.149956 32 H 6.050652 4.993811 5.476235 7.172470 8.979544 33 H 4.119573 3.149853 3.701776 5.243851 7.287927 34 H 3.567408 4.737188 6.398539 8.041046 9.215780 35 H 4.271605 4.946019 6.574539 7.495014 8.774952 36 H 3.454233 5.352183 5.627789 6.898031 7.799988 37 H 2.978942 1.100826 4.669057 6.677418 8.614451 38 H 3.796316 1.098800 4.868270 5.986120 8.206583 39 H 4.352623 1.095006 6.188669 7.690620 9.816364 26 27 28 29 30 26 H 0.000000 27 H 2.474873 0.000000 28 H 4.295844 2.487810 0.000000 29 H 6.132166 6.093461 5.622569 0.000000 30 H 8.413241 8.546251 8.017584 2.470107 0.000000 31 H 10.201683 10.190872 9.138422 4.283676 2.476210 32 H 10.197661 9.929182 8.362413 4.945421 4.287040 33 H 8.391358 7.897435 6.086880 4.276155 4.950014 34 H 8.488493 6.246239 4.336276 7.840304 9.693473 35 H 8.210681 6.082136 4.003110 8.423665 10.430843 36 H 6.907123 4.621987 2.845668 7.347804 9.492481 37 H 9.093145 7.862090 5.697948 5.469907 6.425191 38 H 8.987350 7.927284 5.604455 6.196017 7.321305 39 H 10.366322 9.031268 6.670445 7.198313 8.074257 31 32 33 34 35 31 H 0.000000 32 H 2.476977 0.000000 33 H 4.297667 2.488984 0.000000 34 H 10.221432 9.078453 7.064752 0.000000 35 H 10.894961 9.520307 7.260027 1.763035 0.000000 36 H 10.320999 9.311501 7.104437 1.766276 1.761994 37 H 5.959218 4.285488 2.662932 4.986213 5.487492 38 H 6.745634 4.706526 2.640660 5.426017 5.346941 39 H 7.293398 5.273036 3.814641 5.241641 5.481404 36 37 38 39 36 H 0.000000 37 H 5.577827 0.000000 38 H 5.763198 1.773081 0.000000 39 H 6.102114 1.770491 1.776067 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2879827 0.2201729 0.1472953 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.9082448452 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.8771131144 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46492000 A.U. after 5 cycles Convg = 0.3905D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14718048D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031851 0.000009562 -0.000034434 2 16 0.000044495 0.000044490 -0.000027983 3 7 0.000018235 -0.000044543 -0.000053951 4 6 0.000011089 -0.000046114 -0.000049281 5 6 0.000011156 -0.000040974 -0.000033159 6 13 -0.000172540 -0.000047742 0.000149240 7 8 -0.000035866 0.000003674 0.000069109 8 6 -0.000135697 -0.000009135 0.000080606 9 6 -0.000104829 -0.000001990 0.000066976 10 6 0.000102516 0.000025654 -0.000068366 11 6 0.000271906 0.000043959 -0.000186834 12 6 0.000233132 0.000037002 -0.000171089 13 6 0.000018767 0.000042901 0.000057966 14 6 0.000018496 0.000096083 0.000123216 15 6 0.000012937 0.000061971 0.000094959 16 6 0.000007166 -0.000024981 0.000002522 17 6 0.000008078 -0.000072429 -0.000058370 18 6 -0.000211237 -0.000147507 0.000354526 19 8 0.000043127 0.000035575 -0.000090798 20 6 -0.000056520 -0.000028113 -0.000046508 21 7 -0.000205387 0.000027492 -0.000015785 22 6 0.000084308 0.000047400 -0.000208147 23 1 0.000001661 -0.000003132 -0.000003521 24 1 -0.000024985 -0.000002201 0.000016663 25 1 -0.000020151 -0.000001432 0.000013685 26 1 0.000010864 0.000002616 -0.000006777 27 1 0.000036370 0.000005307 -0.000025141 28 1 0.000029181 0.000004386 -0.000022687 29 1 0.000002028 0.000006249 0.000007044 30 1 0.000001750 0.000013860 0.000016647 31 1 0.000001025 0.000008794 0.000012484 32 1 0.000000111 -0.000004177 -0.000001306 33 1 0.000000463 -0.000010465 -0.000009358 34 1 -0.000028140 -0.000012428 0.000027048 35 1 -0.000000512 -0.000014649 0.000043679 36 1 -0.000032628 -0.000017894 0.000039275 37 1 -0.000007350 0.000033202 -0.000014375 38 1 0.000010629 -0.000020094 0.000001372 39 1 0.000024500 -0.000000180 -0.000049149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354526 RMS 0.000077802 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000121 Magnitude of corrector gradient = 0.0008400922 Magnitude of analytic gradient = 0.0008415544 Magnitude of difference = 0.0000074521 Angle between gradients (degrees)= 0.4979 Pt 32 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.910837 -1.382616 -0.654339 2 16 0 1.093112 0.002617 -1.504728 3 7 0 -0.451157 -0.164599 -1.186013 4 6 0 -0.882929 -0.575951 0.137153 5 6 0 -2.393971 -0.719376 0.211287 6 13 0 1.314022 2.553150 0.383167 7 8 0 1.795982 1.197940 -0.705721 8 6 0 1.672091 -2.649490 -1.177289 9 6 0 2.201136 -3.760929 -0.535818 10 6 0 2.949009 -3.603001 0.626580 11 6 0 3.178776 -2.333077 1.141020 12 6 0 2.665206 -1.212470 0.497011 13 6 0 -2.959365 -1.624048 1.103618 14 6 0 -4.340209 -1.750285 1.186295 15 6 0 -5.156827 -0.970015 0.377240 16 6 0 -4.590327 -0.067154 -0.515259 17 6 0 -3.210161 0.059564 -0.601741 18 6 0 2.833553 3.205135 1.392051 19 8 0 0.120984 3.606867 -0.244084 20 6 0 -0.418541 0.465664 1.083384 21 7 0 0.097634 1.354840 1.607316 22 6 0 -1.152807 3.404296 -0.777374 23 1 0 -0.416091 -1.514887 0.473827 24 1 0 1.073434 -2.764611 -2.074772 25 1 0 2.027879 -4.750286 -0.942712 26 1 0 3.358351 -4.472452 1.127807 27 1 0 3.764353 -2.209808 2.044646 28 1 0 2.853497 -0.214095 0.871328 29 1 0 -2.320783 -2.239305 1.730259 30 1 0 -4.776427 -2.461567 1.878047 31 1 0 -6.234422 -1.069884 0.439615 32 1 0 -5.225616 0.538901 -1.150838 33 1 0 -2.749717 0.741192 -1.305883 34 1 0 2.522443 3.910418 2.168214 35 1 0 3.542968 3.727110 0.742295 36 1 0 3.380470 2.393297 1.882115 37 1 0 -1.822839 2.905057 -0.060697 38 1 0 -1.126983 2.789012 -1.687382 39 1 0 -1.603626 4.369256 -1.031615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819534 0.000000 3 N 2.710213 1.585656 0.000000 4 C 3.013685 2.633487 1.451346 0.000000 5 C 4.440785 3.952940 2.456574 1.519643 0.000000 6 Al 4.113740 3.180906 3.600602 3.831238 4.948554 7 O 2.583622 1.600386 2.671483 3.321700 4.698161 8 C 1.391202 2.734246 3.268477 3.543367 4.710238 9 C 2.398894 4.041136 4.515640 4.484243 5.560955 10 C 2.765622 4.581191 5.164226 4.907782 6.085655 11 C 2.394652 4.099444 4.826364 4.537916 5.875708 12 C 1.386950 2.820439 3.693552 3.622695 5.091174 13 C 5.183394 5.086460 3.696419 2.518760 1.390811 14 C 6.526767 6.311517 4.823585 3.799019 2.408579 15 C 7.154458 6.599209 5.023524 4.298736 2.779161 16 C 6.634374 5.769350 4.194298 3.798594 2.403589 17 C 5.320458 4.397362 2.829086 2.523065 1.390658 18 C 5.107503 4.655812 5.365709 5.448267 6.642515 19 O 5.316656 3.940162 3.929190 4.318466 5.024813 20 C 3.444100 3.032793 2.355517 1.481880 2.463168 21 N 3.987036 3.536141 3.226848 2.617410 3.529782 22 C 5.684679 4.140605 3.660096 4.092867 4.418440 23 H 2.589372 2.914651 2.139995 1.101312 2.147970 24 H 2.151461 2.825401 3.142346 3.675623 4.629466 25 H 3.382019 4.876447 5.218557 5.202306 6.093661 26 H 3.849471 5.664608 6.198686 5.844020 6.929271 27 H 3.377024 4.962701 5.691270 5.282541 6.596025 28 H 2.140494 2.965057 3.893050 3.825027 5.312898 29 H 4.932224 5.210186 4.037890 2.715172 2.150073 30 H 7.231640 7.208804 5.776893 4.663217 3.389604 31 H 8.224341 7.656598 6.075226 5.382744 3.863166 32 H 7.407273 6.351312 4.826138 4.664842 3.384798 33 H 5.162929 3.918210 2.473500 2.702243 2.135795 34 H 6.029683 5.550171 6.057961 5.987426 7.031051 35 H 5.542900 4.992270 5.900577 6.202507 7.436428 36 H 4.780266 4.734771 5.535124 5.480683 6.769385 37 H 5.716371 4.360293 3.545510 3.611093 3.679223 38 H 5.262890 3.567378 3.071145 3.835553 4.185570 39 H 6.751134 5.154004 4.680583 5.132299 5.297511 6 7 8 9 10 6 Al 0.000000 7 O 1.804039 0.000000 8 C 5.443408 3.878201 0.000000 9 C 6.441979 4.978293 1.388046 0.000000 10 C 6.374216 5.114053 2.407000 1.391195 0.000000 11 C 5.284587 4.217897 2.782943 2.409632 1.389299 12 C 4.002319 2.830582 2.419624 2.788680 2.410803 13 C 6.019126 5.818131 5.263502 5.821064 6.249217 14 C 7.150867 7.065734 6.522488 7.056739 7.541787 15 C 7.367810 7.363042 7.202175 7.922279 8.526393 16 C 6.521848 6.513193 6.806219 7.731000 8.405213 17 C 5.258921 5.134996 5.613076 6.624399 7.270388 18 C 1.936984 3.083186 6.498241 7.255527 6.852007 19 O 1.710878 2.970127 6.512972 7.661368 7.793458 20 C 2.801728 2.939599 4.380133 5.229590 5.301236 21 N 2.100973 2.873872 5.125192 5.932018 5.802790 22 C 2.855968 3.683544 6.692406 7.915032 8.240036 23 H 4.421587 3.693783 2.893789 3.593601 3.963263 24 H 5.863270 4.254197 1.084951 2.152381 3.393816 25 H 7.457058 5.957460 2.143585 1.083701 2.151143 26 H 7.354784 6.160858 3.388234 2.147803 1.083851 27 H 5.608065 4.801224 3.866749 3.392406 2.148647 28 H 3.204049 2.366277 3.394658 3.871133 3.399075 29 H 6.163935 5.890366 4.956322 5.281874 5.554141 30 H 8.029672 7.953893 7.138192 7.496765 7.908945 31 H 8.373086 8.422720 8.223289 8.907965 9.528224 32 H 7.012648 7.066491 7.599006 8.603687 9.334831 33 H 4.759208 4.607840 5.573656 6.735951 7.421718 34 H 2.547322 4.018057 7.412684 8.140306 7.681801 35 H 2.544672 3.397854 6.917081 7.713936 7.355047 36 H 2.557851 3.261346 6.140701 6.716526 6.141508 37 H 3.187594 4.052921 6.656899 7.800865 8.099242 38 H 3.209566 3.469711 6.137778 7.436680 7.926284 39 H 3.716519 4.660556 7.746891 8.990102 9.329147 11 12 13 14 15 11 C 0.000000 12 C 1.390777 0.000000 13 C 6.179069 5.672140 0.000000 14 C 7.541673 7.059759 1.389065 0.000000 15 C 8.480777 7.826707 2.405041 1.389336 0.000000 16 C 8.260546 7.414796 2.775737 2.406402 1.390192 17 C 7.041340 6.111078 2.409502 2.783816 2.409968 18 C 5.554637 4.510507 7.547324 8.721318 9.072370 19 O 6.822869 5.499846 6.218306 7.116693 7.013501 20 C 4.558175 3.559419 3.289847 4.505607 5.001116 21 N 4.828208 3.796879 4.297991 5.432634 5.876002 22 C 7.440449 6.125015 5.664453 6.370654 6.041515 23 H 3.746685 3.096189 2.622365 3.995213 4.772923 24 H 3.867817 3.399551 5.259897 6.400855 6.931745 25 H 3.392551 3.872354 6.231648 7.354266 8.225128 26 H 2.146940 3.392025 6.930190 8.165870 9.237893 27 H 1.083806 2.144290 6.814472 8.162834 9.159955 28 H 2.160700 1.082738 5.985925 7.362642 8.061069 29 H 5.531830 5.237879 1.085821 2.147818 3.388938 30 H 7.990305 7.671077 2.145435 1.083849 2.149849 31 H 9.523441 8.900956 3.387329 2.146746 1.084009 32 H 9.172495 8.249108 3.859639 3.389175 2.148624 33 H 7.112347 6.032298 3.382899 3.866273 3.399310 34 H 6.361378 5.390481 7.862182 8.950068 9.273479 35 H 6.084199 5.022956 8.428867 9.609551 9.893568 36 H 4.788372 3.928317 7.545769 8.789899 9.298492 37 H 7.341548 6.116177 4.812496 5.437311 5.130639 38 H 7.264655 5.929936 5.533751 6.260036 5.884946 39 H 8.515454 7.191334 6.505147 7.060934 6.566424 16 17 18 19 20 16 C 0.000000 17 C 1.388666 0.000000 18 C 8.334249 7.099035 0.000000 19 O 5.980671 4.879325 3.193173 0.000000 20 C 4.499261 3.285986 4.263343 3.452596 0.000000 21 N 5.338948 4.183202 3.309861 2.915451 1.153939 22 C 4.892465 3.930749 4.542811 1.395700 3.554874 23 H 4.527523 3.382687 5.803614 5.199636 2.072233 24 H 6.464251 5.338069 7.124237 6.697337 4.757586 25 H 8.118811 7.119550 8.330003 8.600368 6.107059 26 H 9.235139 8.165529 7.700038 8.811245 6.217063 27 H 8.996930 7.797260 5.532981 7.235062 5.057546 28 H 7.573291 6.246021 3.458711 4.828097 3.348623 29 H 3.861531 3.393231 7.504898 6.636113 3.369544 30 H 3.390540 3.867640 9.500500 8.081706 5.309552 31 H 2.149488 3.392083 10.070308 7.920268 6.049530 32 H 1.083908 2.143205 8.861449 6.230630 5.301422 33 H 2.160175 1.082793 6.672538 4.192904 3.349462 34 H 8.579837 7.440731 1.093911 3.417356 4.657529 35 H 9.062471 7.801416 1.094491 3.563338 5.142658 36 H 8.679563 7.419721 1.094697 4.076483 4.334308 37 H 4.086522 3.211576 4.886973 2.074757 3.038357 38 H 4.639645 3.601129 5.034075 2.075915 3.684696 39 H 5.372964 4.619436 5.188245 2.043458 4.595180 21 22 23 24 25 21 N 0.000000 22 C 3.383876 0.000000 23 H 3.127946 5.128998 0.000000 24 H 5.610689 6.685417 3.205597 0.000000 25 H 6.892100 8.754502 4.295041 2.476980 0.000000 26 H 6.694740 9.274881 4.839555 4.288832 2.476770 27 H 5.132524 7.978748 4.519568 4.951612 4.288785 28 H 3.255459 5.644594 3.541225 4.284072 4.954737 29 H 4.333790 6.285111 2.394004 5.125907 5.688643 30 H 6.196349 7.388520 4.677667 7.066647 7.713203 31 H 6.880243 6.879111 5.835424 7.911953 9.149962 32 H 6.050632 4.993769 5.476232 7.172509 8.979533 33 H 4.119551 3.149852 3.701766 5.243885 7.287911 34 H 3.567252 4.737099 6.398427 8.041056 9.215760 35 H 4.271564 4.946100 6.574554 7.495126 8.775020 36 H 3.454116 5.352158 5.627704 6.898071 7.799995 37 H 2.978868 1.100822 4.669108 6.677578 8.614538 38 H 3.796257 1.098797 4.868238 5.986204 8.206626 39 H 4.352579 1.094999 6.188678 7.690701 9.816403 26 27 28 29 30 26 H 0.000000 27 H 2.474872 0.000000 28 H 4.295843 2.487811 0.000000 29 H 6.132084 6.093323 5.622492 0.000000 30 H 8.413153 8.546114 8.017504 2.470108 0.000000 31 H 10.201587 10.190734 9.138328 4.283676 2.476210 32 H 10.197567 9.929051 8.362310 4.945423 4.287041 33 H 8.391270 7.897312 6.086775 4.276155 4.950013 34 H 8.488446 6.246181 4.336256 7.840137 9.693292 35 H 8.210696 6.082115 4.003138 8.423643 10.430820 36 H 6.907097 4.621943 2.845678 7.347676 9.492349 37 H 9.093125 7.861999 5.697886 5.469912 6.425190 38 H 8.987345 7.927257 5.604452 6.195918 7.321155 39 H 10.366297 9.031204 6.670400 7.198287 8.074215 31 32 33 34 35 31 H 0.000000 32 H 2.476978 0.000000 33 H 4.297665 2.488983 0.000000 34 H 10.221260 9.078306 7.064631 0.000000 35 H 10.894959 9.520330 7.260071 1.763042 0.000000 36 H 10.320881 9.311406 7.104363 1.766273 1.762002 37 H 5.959240 4.285556 2.663063 4.986007 5.487482 38 H 6.745452 4.706343 2.640525 5.426001 5.347131 39 H 7.293356 5.273011 3.814655 5.241553 5.481472 36 37 38 39 36 H 0.000000 37 H 5.577709 0.000000 38 H 5.763248 1.773073 0.000000 39 H 6.102085 1.770484 1.776060 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2879812 0.2201751 0.1472967 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.9108489052 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.8797170375 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46491998 A.U. after 4 cycles Convg = 0.9260D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14720453D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031276 0.000010106 -0.000034599 2 16 0.000045170 0.000045226 -0.000027368 3 7 0.000018160 -0.000044218 -0.000054297 4 6 0.000010684 -0.000046006 -0.000049648 5 6 0.000010979 -0.000041290 -0.000033555 6 13 -0.000171804 -0.000047224 0.000150346 7 8 -0.000036045 0.000004481 0.000068867 8 6 -0.000135858 -0.000009096 0.000081404 9 6 -0.000105427 -0.000001903 0.000066278 10 6 0.000103329 0.000025180 -0.000067573 11 6 0.000272387 0.000043609 -0.000187215 12 6 0.000234554 0.000036697 -0.000170035 13 6 0.000019004 0.000042976 0.000057587 14 6 0.000018376 0.000096270 0.000123472 15 6 0.000012924 0.000061992 0.000095276 16 6 0.000006729 -0.000025205 0.000002662 17 6 0.000007713 -0.000072526 -0.000058390 18 6 -0.000210241 -0.000147038 0.000353212 19 8 0.000044932 0.000034522 -0.000088811 20 6 -0.000056714 -0.000027176 -0.000046137 21 7 -0.000206294 0.000026287 -0.000016397 22 6 0.000085799 0.000046508 -0.000208672 23 1 0.000001652 -0.000003167 -0.000003530 24 1 -0.000025487 -0.000002278 0.000015796 25 1 -0.000020226 -0.000001575 0.000013344 26 1 0.000010959 0.000002596 -0.000006702 27 1 0.000036732 0.000005351 -0.000024403 28 1 0.000029148 0.000004327 -0.000022071 29 1 0.000002057 0.000006239 0.000006909 30 1 0.000001790 0.000013889 0.000016503 31 1 0.000000963 0.000008767 0.000012474 32 1 0.000000053 -0.000004178 -0.000001233 33 1 0.000000420 -0.000010359 -0.000009217 34 1 -0.000027538 -0.000012828 0.000025654 35 1 -0.000002371 -0.000015861 0.000045102 36 1 -0.000032968 -0.000017253 0.000038131 37 1 -0.000008551 0.000032253 -0.000012231 38 1 0.000011393 -0.000021205 -0.000000661 39 1 0.000022345 0.000003108 -0.000050273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353212 RMS 0.000077802 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000031 Magnitude of corrector gradient = 0.0008420253 Magnitude of analytic gradient = 0.0008415587 Magnitude of difference = 0.0000027226 Angle between gradients (degrees)= 0.1826 Pt 32 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17224 NET REACTION COORDINATE UP TO THIS POINT = 5.46986 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.911731 -1.382335 -0.655323 2 16 0 1.093590 0.003095 -1.505021 3 7 0 -0.450716 -0.165684 -1.187332 4 6 0 -0.882621 -0.577261 0.135747 5 6 0 -2.393656 -0.720551 0.210343 6 13 0 1.311852 2.552558 0.385069 7 8 0 1.795207 1.198026 -0.704249 8 6 0 1.668231 -2.649740 -1.174960 9 6 0 2.198154 -3.760972 -0.533901 10 6 0 2.951945 -3.602269 0.624642 11 6 0 3.186515 -2.331837 1.135671 12 6 0 2.671851 -1.211434 0.492136 13 6 0 -2.958829 -1.622825 1.105258 14 6 0 -4.339683 -1.747546 1.189798 15 6 0 -5.156457 -0.968249 0.379942 16 6 0 -4.590130 -0.067870 -0.515181 17 6 0 -3.209939 0.057504 -0.603391 18 6 0 2.827537 3.200941 1.402123 19 8 0 0.121939 3.607608 -0.245999 20 6 0 -0.420152 0.464885 1.082073 21 7 0 0.092610 1.355485 1.606917 22 6 0 -1.150349 3.405621 -0.783299 23 1 0 -0.415527 -1.515966 0.472649 24 1 0 1.064883 -2.765350 -2.069272 25 1 0 2.021070 -4.750782 -0.938099 26 1 0 3.362053 -4.471561 1.125518 27 1 0 3.776730 -2.208013 2.036234 28 1 0 2.863451 -0.212660 0.863757 29 1 0 -2.320086 -2.237193 1.732613 30 1 0 -4.775817 -2.456863 1.883630 31 1 0 -6.234077 -1.066908 0.443822 32 1 0 -5.225588 0.537486 -1.151259 33 1 0 -2.749561 0.737672 -1.309007 34 1 0 2.513031 3.906125 2.177044 35 1 0 3.542357 3.721869 0.757437 36 1 0 3.369310 2.387356 1.895130 37 1 0 -1.825764 2.915911 -0.064904 38 1 0 -1.123188 2.781847 -1.687605 39 1 0 -1.595914 4.370228 -1.048523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819549 0.000000 3 N 2.710060 1.585652 0.000000 4 C 3.013691 2.633314 1.451371 0.000000 5 C 4.441136 3.953103 2.456907 1.519646 0.000000 6 Al 4.114079 3.181170 3.601101 3.830619 4.947178 7 O 2.583454 1.600426 2.671562 3.320843 4.697233 8 C 1.391270 2.734353 3.265062 3.538357 4.705291 9 C 2.398895 4.041205 4.513267 4.480582 5.557227 10 C 2.765586 4.581222 5.164443 4.908522 6.086986 11 C 2.394637 4.099450 4.828872 4.542713 5.881393 12 C 1.386958 2.820395 3.696571 3.628148 5.097032 13 C 5.184576 5.087168 3.697278 2.518689 1.390824 14 C 6.528248 6.312468 4.824635 3.798930 2.408541 15 C 7.155593 6.599976 5.024386 4.298625 2.779062 16 C 6.634881 5.769704 4.194771 3.798527 2.403513 17 C 5.320463 4.397301 2.829154 2.523026 1.390629 18 C 5.106682 4.656638 5.365294 5.444611 6.637718 19 O 5.316994 3.939766 3.930874 4.320648 5.026871 20 C 3.445060 3.032775 2.355579 1.481714 2.461684 21 N 3.990311 3.537666 3.227535 2.617426 3.527303 22 C 5.684824 4.139242 3.661550 4.096300 4.422492 23 H 2.589653 2.914818 2.140103 1.101293 2.148136 24 H 2.151542 2.825507 3.135781 3.666418 4.619453 25 H 3.382063 4.876573 5.214879 5.196426 6.086993 26 H 3.849435 5.664646 6.198957 5.844867 6.930787 27 H 3.377047 4.962734 5.695067 5.289683 6.604550 28 H 2.140447 2.964805 3.897804 3.833534 5.321849 29 H 4.933690 5.210984 4.038784 2.715080 2.150098 30 H 7.233546 7.210013 5.778132 4.663150 3.389595 31 H 8.225679 7.657520 6.076194 5.382634 3.863070 32 H 7.407630 6.351593 4.826505 4.664805 3.384738 33 H 5.162303 3.917632 2.472963 2.702190 2.135768 34 H 6.029235 5.550321 6.056604 5.983151 7.024929 35 H 5.541456 4.994443 5.902528 6.200762 7.434425 36 H 4.779112 4.735465 5.532828 5.473874 6.760871 37 H 5.726463 4.368188 3.556238 3.623814 3.690816 38 H 5.255163 3.559340 3.064380 3.829633 4.181278 39 H 6.749085 5.149143 4.680303 5.137015 5.304448 6 7 8 9 10 6 Al 0.000000 7 O 1.804162 0.000000 8 C 5.442849 3.878531 0.000000 9 C 6.441327 4.978257 1.388024 0.000000 10 C 6.374103 5.113397 2.407031 1.391261 0.000000 11 C 5.285364 4.216749 2.783031 2.409720 1.389306 12 C 4.003585 2.829371 2.419750 2.788778 2.410830 13 C 6.015913 5.816560 5.259623 5.818331 6.251915 14 C 7.146911 7.064042 6.519285 7.054667 7.545014 15 C 7.364451 7.361647 7.198715 7.919893 8.529016 16 C 6.520006 6.512355 6.802091 7.727881 8.406787 17 C 5.258226 5.134438 5.608244 6.620653 7.271232 18 C 1.937034 3.084505 6.497370 7.253450 6.848622 19 O 1.710927 2.969158 6.512173 7.660908 7.794182 20 C 2.800720 2.938751 4.376806 5.227309 5.303020 21 N 2.100583 2.874911 5.124768 5.932498 5.806891 22 C 2.855737 3.681850 6.690680 7.914210 8.241458 23 H 4.420904 3.692992 2.888271 3.589501 3.964294 24 H 5.862161 4.254999 1.084983 2.152424 3.393907 25 H 7.456040 5.957686 2.143589 1.083724 2.151224 26 H 7.354579 6.160136 3.388254 2.147852 1.083852 27 H 5.609367 4.799769 3.866867 3.392518 2.148677 28 H 3.206716 2.364281 3.394743 3.871251 3.399185 29 H 6.160241 5.888520 4.952863 5.279534 5.557458 30 H 8.024942 7.951961 7.135680 7.495426 7.912983 31 H 8.369292 8.421247 8.220237 8.905978 9.531199 32 H 7.011344 7.065953 7.594979 8.600570 9.336136 33 H 4.760124 4.607882 5.568610 6.731899 7.421675 34 H 2.546792 4.018821 7.411410 8.138350 7.679751 35 H 2.545801 3.399830 6.916930 7.711507 7.349097 36 H 2.557481 3.263292 6.139337 6.713697 6.137096 37 H 3.190476 4.058488 6.664586 7.809778 8.111020 38 H 3.205927 3.463019 6.128373 7.427706 7.918972 39 H 3.716748 4.656296 7.742776 8.987558 9.329695 11 12 13 14 15 11 C 0.000000 12 C 1.390797 0.000000 13 C 6.186184 5.678883 0.000000 14 C 7.549038 7.066524 1.389050 0.000000 15 C 8.487383 7.832888 2.405020 1.389349 0.000000 16 C 8.266018 7.420161 2.775761 2.406448 1.390199 17 C 7.046127 6.116031 2.409573 2.783892 2.409989 18 C 5.550810 4.507923 7.539156 8.712155 9.064831 19 O 6.824781 5.501823 6.218879 7.116548 7.013682 20 C 4.564271 3.566308 3.286936 4.502130 4.997944 21 N 4.836389 3.805823 4.293398 5.426602 5.870086 22 C 7.443739 6.128062 5.667673 6.373390 6.044234 23 H 3.752325 3.102422 2.622975 3.995865 4.773365 24 H 3.867934 3.399678 5.251025 6.392715 6.923388 25 H 3.392650 3.872476 6.225658 7.348915 8.219591 26 H 2.146937 3.392046 6.933199 8.169525 9.240892 27 H 1.083836 2.144333 6.824728 8.173411 9.169632 28 H 2.160837 1.082757 5.995484 7.372063 8.069939 29 H 5.539670 5.245036 1.085825 2.147831 3.388944 30 H 7.998362 7.678222 2.145443 1.083857 2.149869 31 H 9.530281 8.907232 3.387299 2.146736 1.084011 32 H 9.177501 8.254030 3.859664 3.389210 2.148625 33 H 7.115850 6.036128 3.382959 3.866370 3.399391 34 H 6.360048 5.390135 7.852342 8.938587 9.263377 35 H 6.075939 5.016538 8.423310 9.603541 9.889847 36 H 4.783406 3.925065 7.533312 8.776302 9.286796 37 H 7.355486 6.129748 4.822161 5.444437 5.135962 38 H 7.259075 5.924515 5.529086 6.256252 5.882621 39 H 8.518215 7.193219 6.512525 7.068628 6.573987 16 17 18 19 20 16 C 0.000000 17 C 1.388678 0.000000 18 C 8.329643 7.096083 0.000000 19 O 5.982072 4.881842 3.194048 0.000000 20 C 4.497084 3.284761 4.258629 3.454612 0.000000 21 N 5.334538 4.180556 3.305673 2.916542 1.153930 22 C 4.895826 3.934993 4.543296 1.395782 3.558192 23 H 4.527704 3.382663 5.799189 5.201570 2.072484 24 H 6.455290 5.328359 7.124195 6.695376 4.750866 25 H 8.112736 7.113023 8.328080 8.599324 6.102773 26 H 9.236969 8.166556 7.696071 8.812058 6.218960 27 H 9.005236 7.804725 5.528096 7.237923 5.066421 28 H 7.581444 6.253924 3.455980 4.831344 3.359877 29 H 3.861560 3.393286 7.495368 6.636271 3.366627 30 H 3.390585 3.867724 9.489656 8.080912 5.305744 31 H 2.149495 3.392104 10.062094 7.919969 6.046113 32 H 1.083908 2.143218 8.858136 6.232270 5.299552 33 H 2.160266 1.082806 6.672476 4.196669 3.349301 34 H 8.572958 7.436067 1.093938 3.417246 4.652382 35 H 9.061955 7.802111 1.094511 3.566399 5.139535 36 H 8.671240 7.413321 1.094758 4.076624 4.326312 37 H 4.092360 3.221242 4.887394 2.074798 3.049398 38 H 4.638442 3.598902 5.032920 2.076162 3.678815 39 H 5.380194 4.626316 5.190358 2.043686 4.601473 21 22 23 24 25 21 N 0.000000 22 C 3.385430 0.000000 23 H 3.128897 5.132192 0.000000 24 H 5.607224 6.681457 3.195925 0.000000 25 H 6.890758 8.752643 4.288502 2.477052 0.000000 26 H 6.698915 9.276602 4.840650 4.288920 2.476836 27 H 5.143497 7.983656 4.527554 4.951759 4.288901 28 H 3.269391 5.649366 3.550108 4.284126 4.954880 29 H 4.329461 6.288040 2.394791 5.117744 5.682998 30 H 6.189680 7.390889 4.678491 7.059347 7.708560 31 H 6.873700 6.881398 5.835925 7.904124 9.144839 32 H 6.046477 4.996916 5.476352 7.163903 8.973587 33 H 4.118524 3.154647 3.701473 5.234420 7.281457 34 H 3.562197 4.736506 6.393785 8.039709 9.213478 35 H 4.268741 4.949280 6.571215 7.497478 8.773538 36 H 3.447402 5.351463 5.619997 6.897626 7.797304 37 H 2.984975 1.100951 4.681802 6.682070 8.621994 38 H 3.790322 1.098909 4.861962 5.975342 8.196865 39 H 4.357884 1.095143 6.193106 7.683634 9.812623 26 27 28 29 30 26 H 0.000000 27 H 2.474876 0.000000 28 H 4.295971 2.488014 0.000000 29 H 6.135769 6.104441 5.632290 0.000000 30 H 8.417759 8.557527 8.027141 2.470157 0.000000 31 H 10.205003 10.200694 9.147191 4.283676 2.476196 32 H 10.199110 9.936780 8.369919 4.945453 4.287070 33 H 8.391356 7.903175 6.093434 4.276181 4.950121 34 H 8.485999 6.244953 4.337269 7.829234 9.679928 35 H 8.203676 6.070729 3.994088 8.416034 10.422910 36 H 6.901963 4.615552 2.842483 7.333627 9.476796 37 H 9.105235 7.877647 5.713064 5.479955 6.431663 38 H 8.980143 7.923059 5.600875 6.190413 7.317069 39 H 10.367503 9.036276 6.674249 7.205356 8.081984 31 32 33 34 35 31 H 0.000000 32 H 2.476977 0.000000 33 H 4.297764 2.489110 0.000000 34 H 10.210144 9.072572 7.063039 0.000000 35 H 10.890795 9.521570 7.263874 1.763163 0.000000 36 H 10.308408 9.304556 7.101305 1.766167 1.762162 37 H 5.962791 4.289041 2.673185 4.983172 5.490222 38 H 6.743670 4.706858 2.639522 5.424168 5.350625 39 H 7.300829 5.279678 3.820237 5.244340 5.484861 36 37 38 39 36 H 0.000000 37 H 5.577625 0.000000 38 H 5.759700 1.773343 0.000000 39 H 6.103304 1.770699 1.776190 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2880129 0.2201204 0.1473201 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.8755526609 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.8444329947 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46496423 A.U. after 9 cycles Convg = 0.6188D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14749904D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037531 0.000002297 -0.000014354 2 16 0.000043280 0.000045832 -0.000011137 3 7 0.000014317 -0.000031826 -0.000047518 4 6 0.000004837 -0.000043935 -0.000045336 5 6 0.000000591 -0.000043791 -0.000029056 6 13 -0.000158665 -0.000036735 0.000158573 7 8 -0.000038209 0.000010801 0.000067549 8 6 -0.000131361 0.000008934 0.000084292 9 6 -0.000083257 -0.000001360 0.000086122 10 6 0.000097376 0.000034072 -0.000081000 11 6 0.000267083 0.000023405 -0.000184471 12 6 0.000213901 0.000036763 -0.000182988 13 6 0.000013602 0.000039198 0.000044646 14 6 0.000015014 0.000084875 0.000110546 15 6 0.000009066 0.000060173 0.000083163 16 6 -0.000001233 -0.000027929 0.000008398 17 6 -0.000000399 -0.000067785 -0.000057367 18 6 -0.000169186 -0.000136855 0.000302659 19 8 0.000024458 0.000033652 -0.000067130 20 6 -0.000045991 -0.000006294 -0.000029361 21 7 -0.000203261 -0.000002227 -0.000024324 22 6 0.000040356 0.000050395 -0.000223827 23 1 0.000000745 -0.000002465 -0.000003153 24 1 -0.000013796 0.000003934 0.000034583 25 1 -0.000014584 0.000010721 0.000022520 26 1 0.000010804 0.000001958 -0.000007844 27 1 0.000025598 -0.000000601 -0.000042298 28 1 0.000027679 -0.000015014 -0.000025411 29 1 0.000001774 0.000006113 0.000005267 30 1 0.000004193 0.000016319 0.000011258 31 1 0.000003027 0.000009145 0.000010638 32 1 -0.000000543 -0.000004269 -0.000000601 33 1 -0.000010616 -0.000026774 -0.000006266 34 1 -0.000020563 -0.000011821 0.000016159 35 1 -0.000021703 -0.000027955 0.000058654 36 1 -0.000041168 -0.000001456 0.000020268 37 1 0.000039835 0.000083792 -0.000065790 38 1 -0.000002653 0.000005579 0.000054471 39 1 0.000062120 -0.000078868 -0.000030534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302659 RMS 0.000074309 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.911718 -1.382315 -0.655243 2 16 0 1.093585 0.003114 -1.504962 3 7 0 -0.450737 -0.165627 -1.187305 4 6 0 -0.882684 -0.577241 0.135750 5 6 0 -2.393722 -0.720567 0.210315 6 13 0 1.311856 2.552576 0.385121 7 8 0 1.795189 1.198065 -0.704228 8 6 0 1.668217 -2.649700 -1.174866 9 6 0 2.198184 -3.760946 -0.533870 10 6 0 2.952031 -3.602291 0.624596 11 6 0 3.186605 -2.331886 1.135611 12 6 0 2.671899 -1.211467 0.492143 13 6 0 -2.958878 -1.622865 1.105202 14 6 0 -4.339727 -1.747607 1.189737 15 6 0 -5.156525 -0.968285 0.379932 16 6 0 -4.590219 -0.067904 -0.515181 17 6 0 -3.210034 0.057440 -0.603430 18 6 0 2.827685 3.201005 1.401836 19 8 0 0.121933 3.607624 -0.245865 20 6 0 -0.420196 0.464876 1.082106 21 7 0 0.092651 1.355417 1.606941 22 6 0 -1.150263 3.405664 -0.783359 23 1 0 -0.415589 -1.515951 0.472637 24 1 0 1.064814 -2.765278 -2.069109 25 1 0 2.021081 -4.750735 -0.938055 26 1 0 3.362180 -4.471593 1.125421 27 1 0 3.776887 -2.208087 2.036100 28 1 0 2.863562 -0.212750 0.863807 29 1 0 -2.320126 -2.237233 1.732547 30 1 0 -4.775838 -2.456948 1.883545 31 1 0 -6.234140 -1.066940 0.443834 32 1 0 -5.225682 0.537446 -1.151258 33 1 0 -2.749711 0.737480 -1.309171 34 1 0 2.513411 3.906258 2.176769 35 1 0 3.542309 3.721860 0.756964 36 1 0 3.369548 2.387448 1.894706 37 1 0 -1.826021 2.917104 -0.064663 38 1 0 -1.123218 2.780990 -1.686967 39 1 0 -1.595279 4.370121 -1.049612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819554 0.000000 3 N 2.710095 1.585658 0.000000 4 C 3.013718 2.633322 1.451371 0.000000 5 C 4.441161 3.953125 2.456927 1.519650 0.000000 6 Al 4.114069 3.181165 3.601095 3.830659 4.947255 7 O 2.583474 1.600415 2.671554 3.320885 4.697287 8 C 1.391245 2.734334 3.265078 3.538346 4.705276 9 C 2.398891 4.041201 4.513322 4.480638 5.557276 10 C 2.765598 4.581243 5.164540 4.908659 6.087120 11 C 2.394615 4.099461 4.828962 4.542864 5.881545 12 C 1.386925 2.820409 3.696645 3.628267 5.097149 13 C 5.184567 5.087162 3.697283 2.518680 1.390815 14 C 6.528242 6.312472 4.824648 3.798920 2.408529 15 C 7.155631 6.600024 5.024433 4.298634 2.779067 16 C 6.634944 5.769778 4.194832 3.798546 2.403522 17 C 5.320519 4.397369 2.829203 2.523047 1.390627 18 C 5.106603 4.656510 5.365250 5.444718 6.637887 19 O 5.316993 3.939788 3.930863 4.320646 5.026914 20 C 3.445043 3.032767 2.355566 1.481720 2.461727 21 N 3.990196 3.537589 3.227485 2.617413 3.527368 22 C 5.684794 4.139192 3.661506 4.096327 4.422596 23 H 2.589658 2.914801 2.140097 1.101293 2.148129 24 H 2.151476 2.825436 3.135708 3.666287 4.619317 25 H 3.382040 4.876547 5.214904 5.196437 6.086994 26 H 3.849447 5.664666 6.199063 5.845023 6.930946 27 H 3.376993 4.962724 5.695154 5.289857 6.604742 28 H 2.140422 2.964874 3.897930 3.833703 5.322026 29 H 4.933653 5.210954 4.038775 2.715064 2.150089 30 H 7.233511 7.209994 5.778128 4.663125 3.389571 31 H 8.225718 7.657570 6.076243 5.382639 3.863071 32 H 7.407699 6.351674 4.826563 4.664821 3.384742 33 H 5.162370 3.917723 2.473001 2.702235 2.135759 34 H 6.029207 5.550278 6.056683 5.983393 7.025269 35 H 5.541278 4.994159 5.902300 6.200705 7.434409 36 H 4.778978 4.735272 5.532772 5.474010 6.761081 37 H 5.727520 4.369199 3.557381 3.624983 3.691957 38 H 5.254369 3.558642 3.063404 3.828560 4.180283 39 H 6.748710 5.148601 4.679952 5.137049 5.304718 6 7 8 9 10 6 Al 0.000000 7 O 1.804160 0.000000 8 C 5.442814 3.878519 0.000000 9 C 6.441326 4.978274 1.388024 0.000000 10 C 6.374160 5.113460 2.407005 1.391223 0.000000 11 C 5.285441 4.216823 2.782950 2.409638 1.389277 12 C 4.003647 2.829446 2.419671 2.788719 2.410821 13 C 6.015978 5.816599 5.259573 5.818353 6.252036 14 C 7.146983 7.064083 6.519241 7.054688 7.545128 15 C 7.364539 7.361711 7.198726 7.919958 8.529157 16 C 6.520119 6.512438 6.802123 7.727958 8.406933 17 C 5.258367 5.134534 5.608251 6.620705 7.271364 18 C 1.936984 3.084368 6.497269 7.253413 6.848679 19 O 1.710903 2.969151 6.512153 7.660914 7.794231 20 C 2.800764 2.938789 4.376754 5.227319 5.303120 21 N 2.100594 2.874874 5.124629 5.932413 5.806887 22 C 2.855720 3.681772 6.690630 7.914205 8.241516 23 H 4.420932 3.693025 2.888235 3.589550 3.964438 24 H 5.862069 4.254931 1.084954 2.152403 3.393851 25 H 7.456014 5.957677 2.143581 1.083703 2.151156 26 H 7.354646 6.160203 3.388234 2.147825 1.083851 27 H 5.609458 4.799832 3.866757 3.392406 2.148612 28 H 3.206861 2.364435 3.394667 3.871167 3.399124 29 H 6.160286 5.888545 4.952783 5.279534 5.557570 30 H 8.025000 7.951986 7.135606 7.495418 7.913073 31 H 8.369373 8.421307 8.220253 8.906046 9.531339 32 H 7.011464 7.066038 7.595018 8.600647 9.336278 33 H 4.760412 4.608059 5.568582 6.731908 7.421787 34 H 2.546800 4.018744 7.411369 8.138364 7.679840 35 H 2.545665 3.399566 6.916716 7.711376 7.349091 36 H 2.557383 3.263081 6.139190 6.713631 6.137139 37 H 3.190840 4.059225 6.665700 7.810937 8.112175 38 H 3.205512 3.462445 6.127540 7.426861 7.918160 39 H 3.716634 4.655804 7.742350 8.987247 9.329543 11 12 13 14 15 11 C 0.000000 12 C 1.390795 0.000000 13 C 6.186323 5.678973 0.000000 14 C 7.549171 7.066610 1.389047 0.000000 15 C 8.487536 7.833004 2.405025 1.389347 0.000000 16 C 8.266180 7.420297 2.775756 2.406428 1.390185 17 C 7.046286 6.116171 2.409550 2.783855 2.409966 18 C 5.550908 4.507962 7.539365 8.712379 9.065035 19 O 6.824842 5.501875 6.218906 7.116591 7.013750 20 C 4.564401 3.566403 3.286960 4.502154 4.997981 21 N 4.836415 3.805810 4.293452 5.426674 5.870177 22 C 7.443813 6.128110 5.667791 6.373538 6.044403 23 H 3.752478 3.102527 2.622954 3.995842 4.773364 24 H 3.867823 3.399568 5.250853 6.392558 6.923297 25 H 3.392546 3.872396 6.225630 7.348887 8.219613 26 H 2.146923 3.392042 6.933356 8.169675 9.241063 27 H 1.083808 2.144307 6.824924 8.173603 9.169833 28 H 2.160781 1.082731 5.995624 7.372204 8.070115 29 H 5.539800 5.245104 1.085824 2.147827 3.388946 30 H 7.998472 7.678282 2.145427 1.083848 2.149859 31 H 9.530429 8.907343 3.387300 2.146737 1.084007 32 H 9.177659 8.254166 3.859658 3.389195 2.148616 33 H 7.116025 6.036305 3.382924 3.866309 3.399331 34 H 6.360161 5.390194 7.852732 8.939011 9.263784 35 H 6.075997 5.016518 8.423347 9.603585 9.889859 36 H 4.783494 3.925059 7.533585 8.776593 9.287056 37 H 7.356560 6.130777 4.823201 5.445344 5.136746 38 H 7.258307 5.923778 5.528091 6.255362 5.881896 39 H 8.518129 7.193049 6.512949 7.069178 6.574545 16 17 18 19 20 16 C 0.000000 17 C 1.388672 0.000000 18 C 8.329828 7.096277 0.000000 19 O 5.982175 4.881974 3.193955 0.000000 20 C 4.497141 3.284850 4.258797 3.454602 0.000000 21 N 5.334653 4.180695 3.305855 2.916537 1.153918 22 C 4.896008 3.935179 4.543240 1.395769 3.558257 23 H 4.527711 3.382662 5.799303 5.201558 2.072475 24 H 6.455225 5.328254 7.124023 6.695307 4.750717 25 H 8.112769 7.113023 8.328017 8.599306 6.102744 26 H 9.237138 8.166705 7.696158 8.812116 6.219081 27 H 9.005437 7.804922 5.528250 7.237994 5.066591 28 H 7.581652 6.254148 3.456079 4.831476 3.360044 29 H 3.861554 3.393266 7.495583 6.636273 3.366631 30 H 3.390557 3.867678 9.489892 8.080940 5.305750 31 H 2.149479 3.392080 10.062296 7.920032 6.046140 32 H 1.083907 2.143212 8.858305 6.232393 5.299612 33 H 2.160216 1.082784 6.672770 4.196986 3.349501 34 H 8.573338 7.436446 1.093925 3.417236 4.652681 35 H 9.061936 7.802101 1.094457 3.566186 5.139562 36 H 8.671460 7.413537 1.094719 4.076503 4.326518 37 H 4.093169 3.222334 4.887556 2.074652 3.050385 38 H 4.637820 3.598135 5.032569 2.076174 3.677824 39 H 5.380646 4.626633 5.190284 2.043583 4.601737 21 22 23 24 25 21 N 0.000000 22 C 3.385540 0.000000 23 H 3.128851 5.132209 0.000000 24 H 5.607012 6.681336 3.195760 0.000000 25 H 6.890642 8.752611 4.288501 2.477048 0.000000 26 H 6.698935 9.276678 4.840815 4.288872 2.476773 27 H 5.143573 7.983756 4.527729 4.951620 4.288766 28 H 3.269457 5.649501 3.550237 4.284028 4.954775 29 H 4.329481 6.288135 2.394761 5.117543 5.682947 30 H 6.189735 7.391034 4.678451 7.059161 7.708501 31 H 6.873785 6.881569 5.835921 7.904048 9.144869 32 H 6.046603 4.997106 5.476356 7.163853 8.973622 33 H 4.118807 3.154983 3.701474 5.234255 7.281393 34 H 3.562523 4.736608 6.394018 8.039609 9.213471 35 H 4.268800 4.949021 6.571184 7.497175 8.773373 36 H 3.447601 5.351400 5.620149 6.897407 7.797215 37 H 2.985704 1.100847 4.682947 6.683128 8.623153 38 H 3.789515 1.098843 4.860898 5.974497 8.195997 39 H 4.358305 1.095038 6.193122 7.683060 9.812264 26 27 28 29 30 26 H 0.000000 27 H 2.474829 0.000000 28 H 4.295906 2.487932 0.000000 29 H 6.135924 6.104635 5.632394 0.000000 30 H 8.417890 8.557705 8.027249 2.470141 0.000000 31 H 10.205174 10.200892 9.147360 4.283675 2.476193 32 H 10.199271 9.936974 8.370135 4.945446 4.287049 33 H 8.391477 7.903397 6.093735 4.276156 4.950050 34 H 8.486114 6.245108 4.337361 7.829616 9.680368 35 H 8.203711 6.070872 3.994154 8.416097 10.422976 36 H 6.902051 4.615719 2.842500 7.333919 9.477110 37 H 9.106403 7.878666 5.714038 5.480994 6.432524 38 H 8.979325 7.922319 5.600298 6.189364 7.316159 39 H 10.367405 9.036294 6.674215 7.205758 8.082589 31 32 33 34 35 31 H 0.000000 32 H 2.476966 0.000000 33 H 4.297698 2.489053 0.000000 34 H 10.210554 9.072939 7.063525 0.000000 35 H 10.890804 9.521527 7.263949 1.763089 0.000000 36 H 10.308669 9.304751 7.101588 1.766158 1.762089 37 H 5.963446 4.289657 2.674465 4.983284 5.490143 38 H 6.743027 4.706452 2.638966 5.423998 5.350250 39 H 7.301442 5.280110 3.820493 5.244620 5.484412 36 37 38 39 36 H 0.000000 37 H 5.577957 0.000000 38 H 5.759184 1.773226 0.000000 39 H 6.103238 1.770487 1.776064 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2880142 0.2201164 0.1473162 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.8741702520 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.8430515745 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46496434 A.U. after 6 cycles Convg = 0.4797D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14748249D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028864 0.000010936 -0.000026219 2 16 0.000040322 0.000046852 -0.000013802 3 7 0.000014515 -0.000036646 -0.000048150 4 6 0.000004786 -0.000042565 -0.000046276 5 6 0.000005154 -0.000040590 -0.000034338 6 13 -0.000163237 -0.000042692 0.000152385 7 8 -0.000036338 0.000006732 0.000068992 8 6 -0.000132035 -0.000006680 0.000084718 9 6 -0.000098393 -0.000000259 0.000066407 10 6 0.000106189 0.000022918 -0.000069166 11 6 0.000269183 0.000038745 -0.000182890 12 6 0.000227872 0.000032801 -0.000162522 13 6 0.000013258 0.000037240 0.000050846 14 6 0.000013331 0.000086111 0.000112669 15 6 0.000006477 0.000055510 0.000089207 16 6 -0.000000718 -0.000027316 0.000001560 17 6 0.000000582 -0.000072962 -0.000059041 18 6 -0.000190215 -0.000135471 0.000315398 19 8 0.000039165 0.000037532 -0.000072854 20 6 -0.000058213 -0.000029146 -0.000042336 21 7 -0.000191108 0.000021170 -0.000011581 22 6 0.000074647 0.000050193 -0.000206233 23 1 0.000001155 -0.000002961 -0.000003348 24 1 -0.000024279 -0.000001717 0.000016770 25 1 -0.000019032 -0.000001241 0.000013084 26 1 0.000011128 0.000002316 -0.000007123 27 1 0.000035406 0.000004619 -0.000024800 28 1 0.000027928 0.000005061 -0.000021871 29 1 0.000001572 0.000005498 0.000006158 30 1 0.000001358 0.000012216 0.000015121 31 1 0.000000533 0.000007928 0.000011683 32 1 -0.000000592 -0.000004195 -0.000001215 33 1 -0.000001265 -0.000012074 -0.000008555 34 1 -0.000024081 -0.000010323 0.000024076 35 1 0.000001350 -0.000012938 0.000036295 36 1 -0.000028323 -0.000016940 0.000034908 37 1 0.000000046 0.000051129 -0.000025975 38 1 0.000006465 -0.000019667 0.000021592 39 1 0.000036539 -0.000019125 -0.000053574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315398 RMS 0.000073781 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000209 Magnitude of corrector gradient = 0.0007967645 Magnitude of analytic gradient = 0.0007980646 Magnitude of difference = 0.0000423654 Angle between gradients (degrees)= 3.0430 Pt 33 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.911701 -1.382309 -0.655193 2 16 0 1.093575 0.003122 -1.504922 3 7 0 -0.450756 -0.165596 -1.187282 4 6 0 -0.882729 -0.577227 0.135758 5 6 0 -2.393768 -0.720575 0.210299 6 13 0 1.311867 2.552586 0.385150 7 8 0 1.795180 1.198079 -0.704210 8 6 0 1.668201 -2.649689 -1.174824 9 6 0 2.198201 -3.760941 -0.533867 10 6 0 2.952088 -3.602301 0.624573 11 6 0 3.186661 -2.331901 1.135600 12 6 0 2.671921 -1.211474 0.492170 13 6 0 -2.958918 -1.622900 1.105164 14 6 0 -4.339766 -1.747665 1.189690 15 6 0 -5.156575 -0.968329 0.379910 16 6 0 -4.590279 -0.067934 -0.515193 17 6 0 -3.210094 0.057417 -0.603447 18 6 0 2.827831 3.201071 1.401618 19 8 0 0.121933 3.607649 -0.245778 20 6 0 -0.420219 0.464869 1.082133 21 7 0 0.092692 1.355377 1.606961 22 6 0 -1.150222 3.405699 -0.783372 23 1 0 -0.415635 -1.515942 0.472635 24 1 0 1.064778 -2.765259 -2.069054 25 1 0 2.021100 -4.750723 -0.938069 26 1 0 3.362262 -4.471607 1.125370 27 1 0 3.776964 -2.208112 2.036075 28 1 0 2.863579 -0.212758 0.863842 29 1 0 -2.320163 -2.237275 1.732498 30 1 0 -4.775868 -2.457035 1.883474 31 1 0 -6.234189 -1.066997 0.443812 32 1 0 -5.225747 0.537419 -1.151263 33 1 0 -2.749786 0.737458 -1.309192 34 1 0 2.513720 3.906390 2.176556 35 1 0 3.542324 3.721873 0.756554 36 1 0 3.369804 2.387554 1.894431 37 1 0 -1.826363 2.918233 -0.064293 38 1 0 -1.123267 2.780046 -1.686311 39 1 0 -1.594739 4.370079 -1.050753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819558 0.000000 3 N 2.710114 1.585660 0.000000 4 C 3.013736 2.633328 1.451370 0.000000 5 C 4.441175 3.953136 2.456935 1.519653 0.000000 6 Al 4.114063 3.181162 3.601097 3.830689 4.947312 7 O 2.583483 1.600410 2.671553 3.320912 4.697324 8 C 1.391244 2.734331 3.265096 3.538357 4.705278 9 C 2.398894 4.041203 4.513362 4.480688 5.557319 10 C 2.765604 4.581255 5.164602 4.908751 6.087211 11 C 2.394616 4.099476 4.829023 4.542962 5.881645 12 C 1.386924 2.820425 3.696692 3.628338 5.097218 13 C 5.184561 5.087160 3.697286 2.518678 1.390815 14 C 6.528240 6.312478 4.824659 3.798921 2.408532 15 C 7.155651 6.600051 5.024460 4.298643 2.779074 16 C 6.634978 5.769818 4.194864 3.798558 2.403526 17 C 5.320552 4.397405 2.829230 2.523059 1.390627 18 C 5.106577 4.656447 5.365257 5.444831 6.638045 19 O 5.317007 3.939815 3.930875 4.320660 5.026955 20 C 3.445029 3.032761 2.355560 1.481724 2.461761 21 N 3.990121 3.537539 3.227459 2.617412 3.527425 22 C 5.684789 4.139177 3.661495 4.096346 4.422661 23 H 2.589662 2.914790 2.140092 1.101294 2.148124 24 H 2.151472 2.825422 3.135700 3.666260 4.619277 25 H 3.382041 4.876543 5.214937 5.196479 6.087027 26 H 3.849453 5.664678 6.199129 5.845124 6.931051 27 H 3.376993 4.962741 5.695219 5.289965 6.604859 28 H 2.140418 2.964888 3.897968 3.833767 5.322095 29 H 4.933630 5.210938 4.038768 2.715060 2.150089 30 H 7.233495 7.209990 5.778133 4.663123 3.389573 31 H 8.225738 7.657600 6.076272 5.382648 3.863078 32 H 7.407739 6.351722 4.826599 4.664832 3.384745 33 H 5.162421 3.917777 2.473036 2.702254 2.135758 34 H 6.029226 5.550279 6.056781 5.983607 7.025555 35 H 5.541176 4.993972 5.902170 6.200706 7.434443 36 H 4.778965 4.735223 5.532830 5.474202 6.761326 37 H 5.728608 4.370276 3.558566 3.626114 3.693003 38 H 5.253517 3.557892 3.062370 3.827412 4.179193 39 H 6.748449 5.148166 4.679710 5.137178 5.305041 6 7 8 9 10 6 Al 0.000000 7 O 1.804158 0.000000 8 C 5.442808 3.878521 0.000000 9 C 6.441336 4.978286 1.388023 0.000000 10 C 6.374189 5.113487 2.407003 1.391221 0.000000 11 C 5.285475 4.216857 2.782943 2.409633 1.389276 12 C 4.003667 2.829478 2.419666 2.788717 2.410825 13 C 6.016038 5.816632 5.259550 5.818378 6.252119 14 C 7.147056 7.064123 6.519220 7.054711 7.545208 15 C 7.364619 7.361762 7.198731 7.920000 8.529249 16 C 6.520205 6.512495 6.802142 7.728009 8.407028 17 C 5.258453 5.134591 5.608267 6.620752 7.271455 18 C 1.936978 3.084292 6.497244 7.253423 6.848730 19 O 1.710897 2.969165 6.512169 7.660940 7.794271 20 C 2.800798 2.938811 4.376737 5.227338 5.303177 21 N 2.100600 2.874843 5.124560 5.932372 5.806876 22 C 2.855719 3.681745 6.690625 7.914223 8.241560 23 H 4.420955 3.693045 2.888231 3.589598 3.964535 24 H 5.862052 4.254919 1.084953 2.152401 3.393848 25 H 7.456021 5.957682 2.143580 1.083703 2.151154 26 H 7.354681 6.160231 3.388233 2.147825 1.083851 27 H 5.609501 4.799872 3.866749 3.392400 2.148609 28 H 3.206881 2.364472 3.394660 3.871166 3.399130 29 H 6.160337 5.888569 4.952741 5.279544 5.557645 30 H 8.025073 7.952021 7.135567 7.495422 7.913139 31 H 8.369456 8.421359 8.220259 8.906088 9.531429 32 H 7.011552 7.066098 7.595046 8.600702 9.336372 33 H 4.760516 4.608133 5.568611 6.731961 7.421881 34 H 2.546835 4.018714 7.411398 8.138422 7.679925 35 H 2.545606 3.399394 6.916600 7.711314 7.349103 36 H 2.557395 3.263009 6.139185 6.713663 6.137213 37 H 3.191267 4.060048 6.666859 7.812105 8.113291 38 H 3.205085 3.461860 6.126658 7.425954 7.917263 39 H 3.716646 4.655451 7.742048 8.987049 9.329479 11 12 13 14 15 11 C 0.000000 12 C 1.390797 0.000000 13 C 6.186417 5.679030 0.000000 14 C 7.549263 7.066667 1.389047 0.000000 15 C 8.487637 7.833075 2.405026 1.389347 0.000000 16 C 8.266285 7.420378 2.775755 2.406425 1.390184 17 C 7.046390 6.116254 2.409545 2.783850 2.409966 18 C 5.550973 4.507988 7.539565 8.712597 9.065236 19 O 6.824882 5.501904 6.218949 7.116650 7.013822 20 C 4.564468 3.566443 3.286990 4.502191 4.998024 21 N 4.836409 3.805773 4.293514 5.426755 5.870270 22 C 7.443861 6.128138 5.667871 6.373643 6.044519 23 H 3.752580 3.102593 2.622941 3.995831 4.773362 24 H 3.867815 3.399562 5.250788 6.392495 6.923266 25 H 3.392541 3.872393 6.225645 7.348900 8.219647 26 H 2.146923 3.392046 6.933459 8.169775 9.241171 27 H 1.083807 2.144307 6.825040 8.173719 9.169954 28 H 2.160787 1.082732 5.995683 7.372265 8.070189 29 H 5.539887 5.245148 1.085824 2.147826 3.388946 30 H 7.998553 7.678327 2.145426 1.083848 2.149858 31 H 9.530529 8.907413 3.387302 2.146738 1.084007 32 H 9.177764 8.254250 3.859657 3.389193 2.148616 33 H 7.116135 6.036402 3.382919 3.866301 3.399324 34 H 6.360245 5.390243 7.853070 8.939380 9.264138 35 H 6.076048 5.016515 8.423437 9.603687 9.889930 36 H 4.783578 3.925096 7.533884 8.776911 9.287349 37 H 7.357585 6.131777 4.824127 5.446125 5.137411 38 H 7.257456 5.922961 5.527014 6.254392 5.881085 39 H 8.518125 7.192964 6.513429 7.069763 6.575110 16 17 18 19 20 16 C 0.000000 17 C 1.388673 0.000000 18 C 8.330000 7.096434 0.000000 19 O 5.982259 4.882056 3.193916 0.000000 20 C 4.497191 3.284905 4.258955 3.454611 0.000000 21 N 5.334751 4.180789 3.306015 2.916543 1.153918 22 C 4.896124 3.935281 4.543232 1.395768 3.558299 23 H 4.527712 3.382663 5.799421 5.201565 2.072468 24 H 6.455208 5.328230 7.123974 6.695315 4.750676 25 H 8.112809 7.113057 8.328023 8.599330 6.102758 26 H 9.237245 8.166807 7.696227 8.812159 6.219150 27 H 9.005558 7.805042 5.528349 7.238037 5.066673 28 H 7.581735 6.254233 3.456111 4.831499 3.360083 29 H 3.861552 3.393262 7.495793 6.636304 3.366652 30 H 3.390554 3.867673 9.490130 8.081000 5.305784 31 H 2.149479 3.392080 10.062504 7.920109 6.046182 32 H 1.083908 2.143212 8.858462 6.232486 5.299662 33 H 2.160209 1.082781 6.672907 4.197096 3.349570 34 H 8.573655 7.436737 1.093924 3.417250 4.652938 35 H 9.061965 7.802115 1.094461 3.566061 5.139633 36 H 8.671714 7.413770 1.094719 4.076493 4.326756 37 H 4.093865 3.223300 4.887782 2.074630 3.051315 38 H 4.637098 3.597242 5.032270 2.076194 3.676765 39 H 5.381082 4.626933 5.190359 2.043586 4.602104 21 22 23 24 25 21 N 0.000000 22 C 3.385609 0.000000 23 H 3.128828 5.132224 0.000000 24 H 5.606932 6.681312 3.195716 0.000000 25 H 6.890602 8.752624 4.288540 2.477044 0.000000 26 H 6.698937 9.276732 4.840922 4.288869 2.476773 27 H 5.143584 7.983816 4.527840 4.951611 4.288760 28 H 3.269417 5.649526 3.550293 4.284020 4.954773 29 H 4.329524 6.288205 2.394744 5.117459 5.682949 30 H 6.189816 7.391145 4.678434 7.059080 7.708494 31 H 6.873881 6.881694 5.835919 7.904018 9.144902 32 H 6.046705 4.997227 5.476359 7.163848 8.973666 33 H 4.118914 3.155091 3.701483 5.234244 7.281430 34 H 3.562792 4.736701 6.394228 8.039623 9.213532 35 H 4.268895 4.948872 6.571207 7.497011 8.773298 36 H 3.447824 5.351437 5.620350 6.897379 7.797246 37 H 2.986366 1.100847 4.684052 6.684298 8.624346 38 H 3.788651 1.098848 4.859764 5.973646 8.195084 39 H 4.358818 1.095042 6.193241 7.682644 9.812034 26 27 28 29 30 26 H 0.000000 27 H 2.474828 0.000000 28 H 4.295914 2.487939 0.000000 29 H 6.136024 6.104749 5.632442 0.000000 30 H 8.417979 8.557814 8.027302 2.470137 0.000000 31 H 10.205281 10.201011 9.147433 4.283674 2.476194 32 H 10.199377 9.937095 8.370221 4.945444 4.287047 33 H 8.391578 7.903522 6.093837 4.276153 4.950041 34 H 8.486215 6.245210 4.337396 7.829957 9.680763 35 H 8.203753 6.070993 3.994187 8.416215 10.423108 36 H 6.902144 4.615840 2.842534 7.334234 9.477454 37 H 9.107516 7.879608 5.714901 5.481930 6.433264 38 H 8.978418 7.921499 5.599562 6.188241 7.315182 39 H 10.367390 9.036387 6.674179 7.206237 8.083239 31 32 33 34 35 31 H 0.000000 32 H 2.476968 0.000000 33 H 4.297691 2.489044 0.000000 34 H 10.210921 9.073240 7.063786 0.000000 35 H 10.890882 9.521532 7.263931 1.763088 0.000000 36 H 10.308972 9.304984 7.101788 1.766165 1.762083 37 H 5.963988 4.290173 2.675493 4.983391 5.490212 38 H 6.742306 4.705953 2.638172 5.423843 5.349988 39 H 7.302056 5.280493 3.820584 5.244994 5.484154 36 37 38 39 36 H 0.000000 37 H 5.578384 0.000000 38 H 5.758771 1.773240 0.000000 39 H 6.103376 1.770483 1.776070 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2880138 0.2201132 0.1473131 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.8671677078 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.8360495489 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46496434 A.U. after 5 cycles Convg = 0.8505D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14747741D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028599 0.000010268 -0.000027439 2 16 0.000039831 0.000045021 -0.000014560 3 7 0.000014664 -0.000037598 -0.000048467 4 6 0.000005213 -0.000042931 -0.000046406 5 6 0.000005409 -0.000040560 -0.000033797 6 13 -0.000162590 -0.000043043 0.000152202 7 8 -0.000036709 0.000006026 0.000069249 8 6 -0.000132436 -0.000007263 0.000083227 9 6 -0.000098739 -0.000000675 0.000065236 10 6 0.000105730 0.000023617 -0.000068644 11 6 0.000268228 0.000040782 -0.000182329 12 6 0.000227085 0.000034081 -0.000162290 13 6 0.000013516 0.000037213 0.000051355 14 6 0.000013270 0.000086069 0.000113250 15 6 0.000006770 0.000054490 0.000088613 16 6 -0.000000011 -0.000027677 0.000001014 17 6 0.000001241 -0.000071933 -0.000057794 18 6 -0.000188346 -0.000134700 0.000316694 19 8 0.000040701 0.000038769 -0.000074749 20 6 -0.000058000 -0.000028646 -0.000042448 21 7 -0.000191680 0.000021688 -0.000012311 22 6 0.000071850 0.000051596 -0.000206641 23 1 0.000001140 -0.000002964 -0.000003381 24 1 -0.000024784 -0.000001984 0.000016470 25 1 -0.000019375 -0.000001537 0.000013058 26 1 0.000011405 0.000002402 -0.000007101 27 1 0.000036247 0.000004990 -0.000024445 28 1 0.000028544 0.000004522 -0.000021464 29 1 0.000001620 0.000005664 0.000006339 30 1 0.000001357 0.000012543 0.000015540 31 1 0.000000486 0.000007973 0.000011867 32 1 -0.000000518 -0.000004325 -0.000001289 33 1 -0.000000585 -0.000011079 -0.000008804 34 1 -0.000024384 -0.000010682 0.000024434 35 1 0.000000327 -0.000013394 0.000037442 36 1 -0.000028725 -0.000016967 0.000035738 37 1 0.000000166 0.000051992 -0.000026181 38 1 0.000006106 -0.000020596 0.000023408 39 1 0.000037377 -0.000021153 -0.000054596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316694 RMS 0.000073753 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000243 Magnitude of corrector gradient = 0.0007946727 Magnitude of analytic gradient = 0.0007977627 Magnitude of difference = 0.0000449840 Angle between gradients (degrees)= 3.2298 Pt 33 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17212 NET REACTION COORDINATE UP TO THIS POINT = 5.64198 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.912543 -1.382008 -0.656035 2 16 0 1.094021 0.003623 -1.505103 3 7 0 -0.450372 -0.166569 -1.188522 4 6 0 -0.882544 -0.578484 0.134392 5 6 0 -2.393581 -0.721765 0.209332 6 13 0 1.309742 2.552042 0.387118 7 8 0 1.794380 1.198213 -0.702702 8 6 0 1.664331 -2.649893 -1.172374 9 6 0 2.195293 -3.760955 -0.531930 10 6 0 2.955152 -3.601594 0.622577 11 6 0 3.194487 -2.330719 1.130218 12 6 0 2.678570 -1.210476 0.487363 13 6 0 -2.958491 -1.621777 1.106697 14 6 0 -4.339341 -1.745102 1.193042 15 6 0 -5.156341 -0.966697 0.382538 16 6 0 -4.590247 -0.068734 -0.515136 17 6 0 -3.210045 0.055280 -0.605128 18 6 0 2.822210 3.197072 1.411053 19 8 0 0.122892 3.608448 -0.247468 20 6 0 -0.421881 0.464082 1.080913 21 7 0 0.087813 1.355906 1.606618 22 6 0 -1.147636 3.407082 -0.789337 23 1 0 -0.415196 -1.516982 0.471461 24 1 0 1.056170 -2.765915 -2.063366 25 1 0 2.014383 -4.751163 -0.933452 26 1 0 3.366167 -4.470752 1.122942 27 1 0 3.789493 -2.206406 2.027554 28 1 0 2.873572 -0.211413 0.856390 29 1 0 -2.319562 -2.235272 1.734722 30 1 0 -4.775326 -2.452583 1.888837 31 1 0 -6.233974 -1.064187 0.447944 32 1 0 -5.225893 0.535915 -1.151698 33 1 0 -2.749882 0.733748 -1.312462 34 1 0 2.505148 3.902472 2.184750 35 1 0 3.541749 3.716662 0.770597 36 1 0 3.359270 2.381902 1.906639 37 1 0 -1.830387 2.933164 -0.067146 38 1 0 -1.119807 2.769440 -1.684088 39 1 0 -1.585095 4.370713 -1.071660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819579 0.000000 3 N 2.710019 1.585667 0.000000 4 C 3.013792 2.633174 1.451395 0.000000 5 C 4.441564 3.953333 2.457295 1.519664 0.000000 6 Al 4.114400 3.181427 3.601595 3.830167 4.946112 7 O 2.583346 1.600436 2.671622 3.320135 4.696503 8 C 1.391311 2.734430 3.261767 3.533404 4.700366 9 C 2.398903 4.041276 4.511126 4.477185 5.553729 10 C 2.765582 4.581312 5.164985 4.909728 6.088771 11 C 2.394605 4.099516 4.831676 4.547986 5.887552 12 C 1.386932 2.820418 3.699813 3.633943 5.103220 13 C 5.185720 5.087856 3.698151 2.518609 1.390830 14 C 6.529700 6.313434 4.825732 3.798840 2.408503 15 C 7.156832 6.600889 5.025393 4.298561 2.778999 16 C 6.635573 5.770284 4.195424 3.798525 2.403466 17 C 5.320648 4.397454 2.829374 2.523055 1.390596 18 C 5.105714 4.657115 5.364855 5.441497 6.633694 19 O 5.317370 3.939480 3.932553 4.322860 5.029120 20 C 3.445951 3.032732 2.355603 1.481572 2.460383 21 N 3.993171 3.538917 3.228062 2.617424 3.525116 22 C 5.684879 4.137738 3.662855 4.099791 4.426860 23 H 2.589949 2.914924 2.140186 1.101276 2.148276 24 H 2.151547 2.825496 3.129156 3.656994 4.609174 25 H 3.382091 4.876663 5.211389 5.190735 6.080473 26 H 3.849432 5.664743 6.199583 5.846241 6.932841 27 H 3.377014 4.962809 5.699170 5.297370 6.613660 28 H 2.140397 2.964742 3.902855 3.842451 5.331233 29 H 4.935028 5.211686 4.039649 2.714963 2.150116 30 H 7.235337 7.211173 5.779379 4.663054 3.389569 31 H 8.227122 7.658598 6.077318 5.382567 3.863005 32 H 7.408197 6.352129 4.827053 4.664825 3.384694 33 H 5.161931 3.917369 2.472585 2.702275 2.135726 34 H 6.028845 5.550435 6.055672 5.979916 7.020213 35 H 5.539496 4.995682 5.903784 6.198984 7.432550 36 H 4.777796 4.735774 5.530651 5.467882 6.753436 37 H 5.742563 4.382019 3.573552 3.642897 3.708387 38 H 5.242762 3.547226 3.051865 3.817297 4.170857 39 H 6.745370 5.141693 4.678481 5.142245 5.312995 6 7 8 9 10 6 Al 0.000000 7 O 1.804282 0.000000 8 C 5.442230 3.878842 0.000000 9 C 6.440712 4.978276 1.388001 0.000000 10 C 6.374170 5.112915 2.407032 1.391283 0.000000 11 C 5.286380 4.215834 2.783016 2.409709 1.389281 12 C 4.005032 2.828397 2.419779 2.788809 2.410855 13 C 6.013016 5.815156 5.255632 5.815726 6.255015 14 C 7.143325 7.062541 6.515974 7.052704 7.548617 15 C 7.361507 7.360510 7.195308 7.917743 8.532093 16 C 6.518620 6.511820 6.798094 7.725046 8.408837 17 C 5.258027 5.134207 5.603505 6.617151 7.272526 18 C 1.937025 3.085422 6.496289 7.251368 6.845525 19 O 1.710937 2.968222 6.511399 7.660539 7.795087 20 C 2.799901 2.938034 4.373376 5.225112 5.305106 21 N 2.100245 2.875795 5.123927 5.932716 5.810918 22 C 2.855495 3.679955 6.688857 7.913418 8.243052 23 H 4.420348 3.692311 2.882726 3.585646 3.965815 24 H 5.860873 4.255663 1.084982 2.152441 3.393933 25 H 7.455013 5.957912 2.143585 1.083726 2.151228 26 H 7.354588 6.159599 3.388252 2.147873 1.083852 27 H 5.610973 4.798563 3.866851 3.392500 2.148636 28 H 3.209745 2.362724 3.394751 3.871271 3.399213 29 H 6.156806 5.886797 4.949194 5.277247 5.561143 30 H 8.020566 7.950183 7.132960 7.494096 7.917318 31 H 8.365911 8.420030 8.217245 8.904227 9.534619 32 H 7.010510 7.065725 7.591112 8.597744 9.337908 33 H 4.761860 4.608454 5.563625 6.728026 7.422060 34 H 2.546397 4.019402 7.410178 8.136613 7.678144 35 H 2.546616 3.400955 6.916130 7.708713 7.343219 36 H 2.557041 3.264761 6.137760 6.710898 6.133054 37 H 3.195625 4.068528 6.678705 7.825174 8.128970 38 H 3.199979 3.453166 6.114118 7.413731 7.906710 39 H 3.716945 4.649918 7.736783 8.983688 9.329628 11 12 13 14 15 11 C 0.000000 12 C 1.390818 0.000000 13 C 6.193729 5.685877 0.000000 14 C 7.556815 7.073534 1.389033 0.000000 15 C 8.494463 7.839404 2.405012 1.389360 0.000000 16 C 8.271992 7.425920 2.775773 2.406457 1.390187 17 C 7.051414 6.121394 2.409594 2.783901 2.409977 18 C 5.547425 4.505587 7.531961 8.704047 9.058262 19 O 6.826889 5.503953 6.219641 7.116677 7.014212 20 C 4.570718 3.573408 3.284183 4.498840 4.994994 21 N 4.844541 3.814587 4.289112 5.420977 5.864641 22 C 7.447220 6.131204 5.671292 6.376661 6.047557 23 H 3.758449 3.108953 2.623520 3.996453 4.773802 24 H 3.867915 3.399675 5.241741 6.384183 6.914834 25 H 3.392629 3.872509 6.219706 7.343582 8.214213 26 H 2.146921 3.392072 6.936730 8.173674 9.244444 27 H 1.083835 2.144344 6.835573 8.184569 9.179919 28 H 2.160886 1.082744 6.005392 7.381846 8.079263 29 H 5.547907 5.252375 1.085828 2.147834 3.388953 30 H 8.006764 7.685540 2.145431 1.083855 2.149876 31 H 9.537582 8.913832 3.387278 2.146730 1.084009 32 H 9.183002 8.259355 3.859676 3.389221 2.148619 33 H 7.119913 6.040486 3.382949 3.866346 3.399351 34 H 6.359237 5.390124 7.844162 8.928920 9.255010 35 H 6.068009 5.010188 8.418135 9.597964 9.886416 36 H 4.778994 3.922101 7.522197 8.764131 9.276402 37 H 7.375059 6.148815 4.837149 5.456106 5.145202 38 H 7.248797 5.914609 5.518335 6.246948 5.875651 39 H 8.520672 7.194378 6.522376 7.079402 6.584560 16 17 18 19 20 16 C 0.000000 17 C 1.388682 0.000000 18 C 8.325877 7.093937 0.000000 19 O 5.983895 4.884812 3.194721 0.000000 20 C 4.495169 3.283856 4.254686 3.456647 0.000000 21 N 5.330637 4.178435 3.302282 2.917672 1.153908 22 C 4.899801 3.939802 4.543732 1.395856 3.561713 23 H 4.527897 3.382637 5.795337 5.203501 2.072701 24 H 6.446226 5.318476 7.123741 6.693355 4.743839 25 H 8.106865 7.106640 8.326087 8.598337 6.098511 26 H 9.239350 8.168094 7.692491 8.813078 6.221227 27 H 9.014154 7.812796 5.523883 7.241010 5.075757 28 H 7.590128 6.262392 3.453702 4.834882 3.371456 29 H 3.861575 3.393301 7.486852 6.636545 3.363804 30 H 3.390586 3.867731 9.479949 8.080373 5.302090 31 H 2.149485 3.392096 10.054869 7.920029 6.042903 32 H 1.083908 2.143220 8.855587 6.234388 5.297947 33 H 2.160243 1.082770 6.673358 4.201302 3.349709 34 H 8.567643 7.432883 1.093949 3.417204 4.648493 35 H 9.061551 7.802888 1.094483 3.568859 5.136724 36 H 8.664032 7.407972 1.094779 4.076608 4.319371 37 H 4.102307 3.236526 4.888904 2.074566 3.065663 38 H 4.633102 3.591645 5.030135 2.076562 3.667015 39 H 5.389745 4.634768 5.192845 2.043908 4.609598 21 22 23 24 25 21 N 0.000000 22 C 3.387368 0.000000 23 H 3.129710 5.135414 0.000000 24 H 5.603205 6.677260 3.185922 0.000000 25 H 6.889116 8.750776 4.282121 2.477112 0.000000 26 H 6.703096 9.278551 4.842302 4.288953 2.476835 27 H 5.154579 7.988828 4.536093 4.951740 4.288865 28 H 3.283258 5.654382 3.559308 4.284087 4.954904 29 H 4.325324 6.291299 2.395492 5.109073 5.677318 30 H 6.183394 7.393809 4.679214 7.051555 7.703826 31 H 6.867632 6.884326 5.836417 7.896123 9.139882 32 H 6.042861 5.000708 5.476481 7.155245 8.967855 33 H 4.118327 3.160310 3.701206 5.224704 7.275034 34 H 3.558475 4.736396 6.390168 8.038247 9.211375 35 H 4.266353 4.951724 6.567946 7.498883 8.771584 36 H 3.441673 5.350840 5.613165 6.896755 7.794579 37 H 2.994782 1.101048 4.700709 6.693027 8.636065 38 H 3.779572 1.099063 4.849358 5.959772 8.182057 39 H 4.365874 1.095291 6.197970 7.674061 9.807342 26 27 28 29 30 26 H 0.000000 27 H 2.474832 0.000000 28 H 4.296007 2.488079 0.000000 29 H 6.139964 6.116138 5.642351 0.000000 30 H 8.422797 8.569479 8.037066 2.470172 0.000000 31 H 10.208967 10.211255 9.156498 4.283674 2.476181 32 H 10.201186 9.945108 8.378082 4.945469 4.287072 33 H 8.391905 7.909718 6.100859 4.276165 4.950095 34 H 8.484084 6.244409 4.338701 7.819991 9.668484 35 H 8.196873 6.060037 3.985422 8.408926 10.415554 36 H 6.897326 4.610020 2.839755 7.320997 9.462780 37 H 9.123511 7.898481 5.733106 5.495340 6.442422 38 H 8.967930 7.914326 5.593441 6.178577 7.307402 39 H 10.368355 9.041561 6.677796 7.214864 8.093175 31 32 33 34 35 31 H 0.000000 32 H 2.476976 0.000000 33 H 4.297732 2.489099 0.000000 34 H 10.200807 9.068329 7.063048 0.000000 35 H 10.886937 9.522810 7.267842 1.763206 0.000000 36 H 10.297265 9.298716 7.099349 1.766070 1.762235 37 H 5.969566 4.295640 2.689556 4.980709 5.493226 38 H 6.737727 4.704468 2.634253 5.421436 5.352832 39 H 7.311594 5.288430 3.826516 5.249147 5.486914 36 37 38 39 36 H 0.000000 37 H 5.579629 0.000000 38 H 5.753750 1.773762 0.000000 39 H 6.105111 1.770809 1.776411 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2880441 0.2200494 0.1473281 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.8112697658 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7801652438 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46500772 A.U. after 9 cycles Convg = 0.6397D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14773780D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033192 0.000001193 -0.000010451 2 16 0.000040092 0.000047208 -0.000001031 3 7 0.000005316 -0.000008859 -0.000040578 4 6 -0.000001811 -0.000040747 -0.000040575 5 6 -0.000003822 -0.000044408 -0.000029733 6 13 -0.000148104 -0.000030755 0.000156889 7 8 -0.000040785 0.000009316 0.000066424 8 6 -0.000130174 0.000009799 0.000086134 9 6 -0.000079455 -0.000000739 0.000083827 10 6 0.000099499 0.000032544 -0.000081050 11 6 0.000264478 0.000021638 -0.000181016 12 6 0.000211844 0.000033196 -0.000174997 13 6 0.000009297 0.000035384 0.000041763 14 6 0.000009850 0.000076003 0.000103509 15 6 0.000002971 0.000050864 0.000078764 16 6 -0.000007488 -0.000033949 0.000003315 17 6 -0.000008912 -0.000074144 -0.000055652 18 6 -0.000149160 -0.000125612 0.000274957 19 8 0.000029331 0.000043328 -0.000064531 20 6 -0.000047847 -0.000010505 -0.000028913 21 7 -0.000187636 -0.000003827 -0.000019145 22 6 -0.000020157 0.000070858 -0.000230595 23 1 0.000000610 -0.000002028 -0.000003772 24 1 -0.000013659 0.000004189 0.000033360 25 1 -0.000014056 0.000011005 0.000021871 26 1 0.000011158 0.000001914 -0.000008143 27 1 0.000025583 -0.000000858 -0.000041063 28 1 0.000020610 -0.000009488 -0.000022935 29 1 0.000001178 0.000005908 0.000004888 30 1 0.000003663 0.000014685 0.000010793 31 1 0.000002646 0.000008116 0.000010182 32 1 -0.000000989 -0.000005099 -0.000000711 33 1 0.000000477 -0.000000995 -0.000007639 34 1 -0.000017556 -0.000010466 0.000014877 35 1 -0.000019528 -0.000025740 0.000051314 36 1 -0.000036343 -0.000000458 0.000018557 37 1 0.000065403 0.000111832 -0.000126373 38 1 -0.000014423 0.000000816 0.000138529 39 1 0.000104709 -0.000161120 -0.000031049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274957 RMS 0.000075134 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.912496 -1.381999 -0.655959 2 16 0 1.094000 0.003643 -1.505050 3 7 0 -0.450419 -0.166409 -1.188466 4 6 0 -0.882609 -0.578423 0.134417 5 6 0 -2.393643 -0.721743 0.209325 6 13 0 1.309786 2.552082 0.387132 7 8 0 1.794374 1.198242 -0.702703 8 6 0 1.664347 -2.649858 -1.172318 9 6 0 2.195346 -3.760928 -0.531917 10 6 0 2.955200 -3.601606 0.622552 11 6 0 3.194480 -2.330758 1.130212 12 6 0 2.678509 -1.210508 0.487418 13 6 0 -2.958539 -1.621822 1.106620 14 6 0 -4.339384 -1.745186 1.192941 15 6 0 -5.156394 -0.966770 0.382461 16 6 0 -4.590316 -0.068753 -0.515154 17 6 0 -3.210119 0.055325 -0.605101 18 6 0 2.822410 3.197181 1.410717 19 8 0 0.122875 3.608473 -0.247345 20 6 0 -0.421885 0.464084 1.080975 21 7 0 0.087935 1.355838 1.606652 22 6 0 -1.147576 3.406828 -0.789316 23 1 0 -0.415253 -1.516941 0.471416 24 1 0 1.056181 -2.765853 -2.063274 25 1 0 2.014450 -4.751116 -0.933435 26 1 0 3.366261 -4.470769 1.122870 27 1 0 3.789517 -2.206468 2.027496 28 1 0 2.873441 -0.211484 0.856523 29 1 0 -2.319601 -2.235322 1.734629 30 1 0 -4.775351 -2.452690 1.888710 31 1 0 -6.234023 -1.064277 0.447854 32 1 0 -5.225972 0.535911 -1.151689 33 1 0 -2.749983 0.733931 -1.312325 34 1 0 2.505545 3.902624 2.184440 35 1 0 3.541739 3.716732 0.770083 36 1 0 3.359584 2.382057 1.906172 37 1 0 -1.830839 2.934919 -0.066531 38 1 0 -1.119912 2.767153 -1.682504 39 1 0 -1.584198 4.369998 -1.073805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819587 0.000000 3 N 2.710091 1.585677 0.000000 4 C 3.013809 2.633179 1.451400 0.000000 5 C 4.441564 3.953342 2.457302 1.519663 0.000000 6 Al 4.114401 3.181423 3.601531 3.830212 4.946204 7 O 2.583367 1.600422 2.671579 3.320172 4.696554 8 C 1.391284 2.734424 3.261904 3.533466 4.700409 9 C 2.398894 4.041280 4.511286 4.477292 5.553819 10 C 2.765587 4.581329 5.165134 4.909856 6.088882 11 C 2.394584 4.099518 4.831766 4.548070 5.887620 12 C 1.386901 2.820418 3.699854 3.633965 5.103229 13 C 5.185670 5.087830 3.698149 2.518599 1.390822 14 C 6.529651 6.313415 4.825731 3.798829 2.408494 15 C 7.156811 6.600896 5.025395 4.298556 2.778995 16 C 6.635587 5.770319 4.195430 3.798526 2.403464 17 C 5.320684 4.397501 2.829386 2.523059 1.390597 18 C 5.105681 4.657014 5.364783 5.441626 6.633891 19 O 5.317379 3.939505 3.932443 4.322827 5.029133 20 C 3.445910 3.032727 2.355568 1.481573 2.460445 21 N 3.993017 3.538826 3.227963 2.617403 3.525208 22 C 5.684602 4.137464 3.662427 4.099477 4.426632 23 H 2.589904 2.914864 2.140182 1.101274 2.148268 24 H 2.151479 2.825447 3.129256 3.656994 4.609162 25 H 3.382061 4.876649 5.211541 5.190822 6.080545 26 H 3.849437 5.664759 6.199745 5.846392 6.932983 27 H 3.376964 4.962790 5.699238 5.297456 6.613745 28 H 2.140356 2.964746 3.902828 3.842395 5.331173 29 H 4.934949 5.211636 4.039645 2.714948 2.150106 30 H 7.235263 7.211134 5.779372 4.663032 3.389550 31 H 8.227097 7.658603 6.077317 5.382557 3.862997 32 H 7.408230 6.352182 4.827061 4.664827 3.384693 33 H 5.162043 3.917482 2.472640 2.702299 2.135740 34 H 6.028832 5.550392 6.055679 5.980131 7.020533 35 H 5.539412 4.995466 5.903560 6.198974 7.432581 36 H 4.777729 4.735627 5.530605 5.468067 6.753701 37 H 5.744195 4.383652 3.575267 3.644598 3.709990 38 H 5.240683 3.545403 3.049275 3.814498 4.168190 39 H 6.744401 5.140406 4.677348 5.141877 5.312951 6 7 8 9 10 6 Al 0.000000 7 O 1.804286 0.000000 8 C 5.442221 3.878829 0.000000 9 C 6.440727 4.978284 1.388002 0.000000 10 C 6.374220 5.112959 2.407007 1.391244 0.000000 11 C 5.286432 4.215888 2.782944 2.409632 1.389254 12 C 4.005064 2.828455 2.419706 2.788751 2.410844 13 C 6.013130 5.815203 5.255615 5.815763 6.255091 14 C 7.143456 7.062593 6.515954 7.052733 7.548681 15 C 7.361646 7.360573 7.195320 7.917796 8.532172 16 C 6.518750 6.511890 6.798145 7.725131 8.408938 17 C 5.258124 5.134271 5.603586 6.617265 7.272650 18 C 1.936984 3.085313 6.496233 7.251366 6.845607 19 O 1.710930 2.968244 6.511406 7.660561 7.795128 20 C 2.799971 2.938078 4.373365 5.225136 5.305156 21 N 2.100274 2.875743 5.123802 5.932618 5.810844 22 C 2.855390 3.679731 6.688576 7.913161 8.242832 23 H 4.420386 3.692320 2.882724 3.585720 3.965933 24 H 5.860822 4.255600 1.084953 2.152423 3.393879 25 H 7.455008 5.957896 2.143577 1.083703 2.151159 26 H 7.354647 6.159645 3.388232 2.147845 1.083852 27 H 5.611030 4.798608 3.866750 3.392392 2.148572 28 H 3.209773 2.362816 3.394669 3.871193 3.399169 29 H 6.156902 5.886828 4.949143 5.277258 5.561202 30 H 8.020685 7.950221 7.132915 7.494100 7.917360 31 H 8.366050 8.420090 8.217254 8.904276 9.534693 32 H 7.010639 7.065800 7.591182 8.597843 9.338017 33 H 4.761885 4.608514 5.563806 6.728230 7.422246 34 H 2.546393 4.019334 7.410159 8.136637 7.678225 35 H 2.546502 3.400761 6.915995 7.708656 7.343286 36 H 2.556964 3.264588 6.137679 6.710886 6.133141 37 H 3.196233 4.069759 6.680481 7.826949 8.130631 38 H 3.198919 3.451746 6.111988 7.411520 7.904486 39 H 3.716759 4.648925 7.735705 8.982792 9.328999 11 12 13 14 15 11 C 0.000000 12 C 1.390817 0.000000 13 C 6.193770 5.685850 0.000000 14 C 7.556847 7.073504 1.389030 0.000000 15 C 8.494510 7.839396 2.405009 1.389358 0.000000 16 C 8.272058 7.425939 2.775765 2.406446 1.390177 17 C 7.051496 6.121427 2.409586 2.783888 2.409968 18 C 5.547542 4.505653 7.532239 8.704350 9.058538 19 O 6.826924 5.503973 6.219671 7.116730 7.014285 20 C 4.570739 3.573375 3.284246 4.498912 4.995082 21 N 4.844441 3.814432 4.289229 5.421131 5.864822 22 C 7.447008 6.130968 5.671109 6.376538 6.047483 23 H 3.758522 3.108942 2.623506 3.996435 4.773785 24 H 3.867813 3.399570 5.241661 6.384107 6.914797 25 H 3.392528 3.872429 6.219721 7.343589 8.214248 26 H 2.146907 3.392065 6.936848 8.173780 9.244559 27 H 1.083807 2.144322 6.835648 8.184638 9.179996 28 H 2.160855 1.082722 6.005297 7.381752 8.079199 29 H 5.547929 5.252322 1.085827 2.147832 3.388949 30 H 8.006772 7.685484 2.145418 1.083847 2.149869 31 H 9.537623 8.913819 3.387274 2.146729 1.084005 32 H 9.183076 8.259387 3.859667 3.389208 2.148606 33 H 7.120038 6.040566 3.382952 3.866339 3.399339 34 H 6.359330 5.390169 7.844578 8.929383 9.255455 35 H 6.068147 5.010265 8.418255 9.598096 9.886504 36 H 4.779121 3.922148 7.522566 8.764528 9.276758 37 H 7.376543 6.150256 4.838582 5.457330 5.146270 38 H 7.246657 5.912558 5.515692 6.244549 5.873624 39 H 8.520187 7.193756 6.522650 7.079877 6.585013 16 17 18 19 20 16 C 0.000000 17 C 1.388679 0.000000 18 C 8.326092 7.094095 0.000000 19 O 5.983969 4.884844 3.194655 0.000000 20 C 4.495260 3.283929 4.254879 3.456643 0.000000 21 N 5.330811 4.178558 3.302467 2.917686 1.153897 22 C 4.899723 3.939618 4.543664 1.395865 3.561511 23 H 4.527882 3.382630 5.795489 5.203466 2.072695 24 H 6.446236 5.318518 7.123619 6.693332 4.743783 25 H 8.106936 7.106744 8.326060 8.598343 6.098515 26 H 9.239480 8.168243 7.692599 8.813126 6.221300 27 H 9.014239 7.812886 5.524050 7.241043 5.075791 28 H 7.590095 6.262367 3.453799 4.834895 3.371342 29 H 3.861566 3.393291 7.487141 6.636554 3.363835 30 H 3.390569 3.867711 9.480269 8.080412 5.302139 31 H 2.149470 3.392081 10.055153 7.920103 6.042985 32 H 1.083907 2.143218 8.855774 6.234472 5.298038 33 H 2.160234 1.082773 6.673388 4.201248 3.349738 34 H 8.568015 7.433173 1.093939 3.417195 4.648767 35 H 9.061570 7.802859 1.094431 3.568685 5.136797 36 H 8.664306 7.408183 1.094741 4.076520 4.319616 37 H 4.103416 3.237983 4.889149 2.074456 3.067076 38 H 4.631283 3.589397 5.029397 2.076540 3.664449 39 H 5.389930 4.634620 5.192932 2.043784 4.609796 21 22 23 24 25 21 N 0.000000 22 C 3.387287 0.000000 23 H 3.129667 5.135099 0.000000 24 H 5.603053 6.676938 3.185837 0.000000 25 H 6.889005 8.750499 4.282167 2.477112 0.000000 26 H 6.703045 9.278347 4.842453 4.288907 2.476769 27 H 5.154498 7.988643 4.536180 4.951610 4.288731 28 H 3.283023 5.654162 3.559219 4.283976 4.954804 29 H 4.325395 6.291089 2.395479 5.108957 5.677304 30 H 6.183526 7.393682 4.679189 7.051455 7.703809 31 H 6.867817 6.884280 5.836397 7.896088 9.139915 32 H 6.043040 5.000680 5.476467 7.155284 8.967943 33 H 4.118370 3.160004 3.701232 5.224873 7.275240 34 H 3.558763 4.736489 6.390399 8.038179 9.211381 35 H 4.266431 4.951509 6.567976 7.498654 8.771490 36 H 3.441879 5.350729 5.613386 6.896604 7.794544 37 H 2.995786 1.100893 4.702375 6.694825 8.637877 38 H 3.777466 1.098970 4.846583 5.957728 8.179835 39 H 4.366467 1.095111 6.197595 7.672745 9.806360 26 27 28 29 30 26 H 0.000000 27 H 2.474783 0.000000 28 H 4.295965 2.488038 0.000000 29 H 6.140074 6.116202 5.642223 0.000000 30 H 8.422886 8.569531 8.036943 2.470162 0.000000 31 H 10.209079 10.211328 9.156427 4.283670 2.476183 32 H 10.201321 9.945196 8.378068 4.945458 4.287053 33 H 8.392111 7.909830 6.100870 4.276169 4.950081 34 H 8.484190 6.244536 4.338732 7.820406 9.668967 35 H 8.196976 6.060262 3.985595 8.409078 10.415713 36 H 6.897451 4.610220 2.839816 7.321391 9.463206 37 H 9.125171 7.899824 5.734295 5.496769 6.443560 38 H 8.965678 7.912237 5.591583 6.175825 7.304969 39 H 10.367815 9.041282 6.677327 7.215149 8.093765 31 32 33 34 35 31 H 0.000000 32 H 2.476955 0.000000 33 H 4.297710 2.489084 0.000000 34 H 10.201268 9.068675 7.063182 0.000000 35 H 10.887028 9.522793 7.267687 1.763139 0.000000 36 H 10.297631 9.298954 7.099426 1.766052 1.762168 37 H 5.970442 4.296479 2.690943 4.980718 5.493246 38 H 6.735905 4.703184 2.632139 5.420930 5.352370 39 H 7.312158 5.288555 3.825824 5.249818 5.486521 36 37 38 39 36 H 0.000000 37 H 5.580118 0.000000 38 H 5.752632 1.773396 0.000000 39 H 6.105174 1.770560 1.776285 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2880501 0.2200475 0.1473262 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.8211180467 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7900126348 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46500815 A.U. after 6 cycles Convg = 0.8904D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14775362D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023033 0.000011781 -0.000021186 2 16 0.000035943 0.000050990 -0.000003015 3 7 0.000007389 -0.000014403 -0.000042154 4 6 -0.000000832 -0.000036769 -0.000042936 5 6 0.000000528 -0.000037084 -0.000034052 6 13 -0.000151764 -0.000034651 0.000153328 7 8 -0.000036614 0.000008887 0.000068434 8 6 -0.000131300 -0.000006176 0.000087036 9 6 -0.000095253 0.000001233 0.000064612 10 6 0.000109626 0.000021739 -0.000069848 11 6 0.000266137 0.000038610 -0.000181012 12 6 0.000221307 0.000030735 -0.000155272 13 6 0.000009475 0.000032911 0.000044971 14 6 0.000009600 0.000077419 0.000103374 15 6 0.000001718 0.000046840 0.000081906 16 6 -0.000006302 -0.000028445 -0.000000177 17 6 -0.000005576 -0.000068214 -0.000053634 18 6 -0.000172138 -0.000124732 0.000288458 19 8 0.000036432 0.000043081 -0.000063216 20 6 -0.000058400 -0.000030151 -0.000038772 21 7 -0.000176342 0.000018061 -0.000006636 22 6 0.000051416 0.000030122 -0.000220899 23 1 0.000000579 -0.000002427 -0.000003691 24 1 -0.000023859 -0.000001855 0.000015376 25 1 -0.000017994 -0.000001606 0.000011898 26 1 0.000011240 0.000002251 -0.000007256 27 1 0.000034364 0.000004579 -0.000023031 28 1 0.000026121 0.000006314 -0.000019201 29 1 0.000001232 0.000004799 0.000005270 30 1 0.000000961 0.000010518 0.000013568 31 1 -0.000000154 0.000006509 0.000010406 32 1 -0.000001030 -0.000003968 -0.000001211 33 1 0.000000675 -0.000006292 -0.000008358 34 1 -0.000020454 -0.000008579 0.000021278 35 1 0.000003059 -0.000010932 0.000029880 36 1 -0.000024025 -0.000016095 0.000031468 37 1 0.000008962 0.000082385 -0.000045383 38 1 0.000000003 -0.000031957 0.000077966 39 1 0.000062235 -0.000065429 -0.000068289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288458 RMS 0.000071688 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000706 Magnitude of corrector gradient = 0.0007651516 Magnitude of analytic gradient = 0.0007754276 Magnitude of difference = 0.0001209929 Angle between gradients (degrees)= 8.9766 Pt 34 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.912444 -1.381996 -0.655904 2 16 0 1.093978 0.003658 -1.505015 3 7 0 -0.450456 -0.166284 -1.188421 4 6 0 -0.882654 -0.578355 0.134446 5 6 0 -2.393684 -0.721700 0.209338 6 13 0 1.309842 2.552116 0.387125 7 8 0 1.794386 1.198260 -0.702715 8 6 0 1.664386 -2.649845 -1.172329 9 6 0 2.195406 -3.760919 -0.531951 10 6 0 2.955196 -3.601615 0.622560 11 6 0 3.194385 -2.330778 1.130287 12 6 0 2.678390 -1.210523 0.487520 13 6 0 -2.958574 -1.621866 1.106549 14 6 0 -4.339418 -1.745286 1.192825 15 6 0 -5.156435 -0.966849 0.382373 16 6 0 -4.590364 -0.068745 -0.515160 17 6 0 -3.210170 0.055399 -0.605049 18 6 0 2.822636 3.197313 1.410387 19 8 0 0.122849 3.608483 -0.247255 20 6 0 -0.421864 0.464099 1.081032 21 7 0 0.088069 1.355801 1.606689 22 6 0 -1.147567 3.406544 -0.789230 23 1 0 -0.415299 -1.516891 0.471394 24 1 0 1.056302 -2.765830 -2.063340 25 1 0 2.014592 -4.751094 -0.933535 26 1 0 3.366264 -4.470782 1.122865 27 1 0 3.789336 -2.206502 2.027628 28 1 0 2.873231 -0.211507 0.856697 29 1 0 -2.319633 -2.235400 1.734522 30 1 0 -4.775378 -2.452869 1.888518 31 1 0 -6.234061 -1.064413 0.447712 32 1 0 -5.226023 0.535942 -1.151671 33 1 0 -2.750046 0.734097 -1.312192 34 1 0 2.505968 3.902808 2.184139 35 1 0 3.541757 3.716854 0.769502 36 1 0 3.360009 2.382254 1.905725 37 1 0 -1.831454 2.936931 -0.065496 38 1 0 -1.120097 2.764596 -1.680829 39 1 0 -1.583334 4.369389 -1.076210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819591 0.000000 3 N 2.710134 1.585683 0.000000 4 C 3.013812 2.633182 1.451404 0.000000 5 C 4.441551 3.953346 2.457306 1.519661 0.000000 6 Al 4.114399 3.181419 3.601485 3.830239 4.946270 7 O 2.583380 1.600416 2.671555 3.320202 4.696597 8 C 1.391282 2.734432 3.262037 3.533574 4.700498 9 C 2.398897 4.041291 4.511423 4.477415 5.553927 10 C 2.765594 4.581342 5.165231 4.909933 6.088939 11 C 2.394585 4.099526 4.831801 4.548069 5.887597 12 C 1.386901 2.820424 3.699850 3.633914 5.103163 13 C 5.185615 5.087807 3.698143 2.518600 1.390823 14 C 6.529591 6.313394 4.825723 3.798831 2.408496 15 C 7.156774 6.600893 5.025389 4.298558 2.778998 16 C 6.635582 5.770338 4.195430 3.798527 2.403466 17 C 5.320701 4.397534 2.829397 2.523059 1.390596 18 C 5.105691 4.656958 5.364766 5.441770 6.634092 19 O 5.317380 3.939520 3.932346 4.322771 5.029106 20 C 3.445868 3.032726 2.355550 1.481574 2.460497 21 N 3.992895 3.538764 3.227908 2.617396 3.525294 22 C 5.684326 4.137211 3.662024 4.099119 4.426324 23 H 2.589862 2.914821 2.140177 1.101274 2.148257 24 H 2.151476 2.825457 3.129448 3.657166 4.609332 25 H 3.382061 4.876657 5.211709 5.190989 6.080714 26 H 3.849443 5.664773 6.199846 5.846474 6.933048 27 H 3.376963 4.962794 5.699236 5.297404 6.613664 28 H 2.140355 2.964747 3.902749 3.842251 5.331020 29 H 4.934867 5.211595 4.039636 2.714950 2.150106 30 H 7.235179 7.211098 5.779358 4.663033 3.389551 31 H 8.227051 7.658595 6.077307 5.382560 3.863000 32 H 7.408238 6.352212 4.827061 4.664827 3.384694 33 H 5.162109 3.917556 2.472674 2.702304 2.135741 34 H 6.028870 5.550401 6.055751 5.980370 7.020862 35 H 5.539379 4.995285 5.903388 6.198994 7.432631 36 H 4.777757 4.735585 5.530681 5.468347 6.754054 37 H 5.746172 4.385712 3.577438 3.646565 3.711768 38 H 5.238416 3.543419 3.046464 3.811420 4.165215 39 H 6.743556 5.139210 4.676359 5.141674 5.313049 6 7 8 9 10 6 Al 0.000000 7 O 1.804289 0.000000 8 C 5.442241 3.878834 0.000000 9 C 6.440755 4.978297 1.388003 0.000000 10 C 6.374247 5.112987 2.407007 1.391242 0.000000 11 C 5.286439 4.215923 2.782937 2.409626 1.389253 12 C 4.005053 2.828491 2.419700 2.788748 2.410846 13 C 6.013242 5.815254 5.255644 5.815818 6.255104 14 C 7.143596 7.062655 6.515968 7.052769 7.548679 15 C 7.361785 7.360641 7.195358 7.917852 8.532188 16 C 6.518855 6.511952 6.798224 7.725225 8.408986 17 C 5.258185 5.134321 5.603699 6.617392 7.272724 18 C 1.936979 3.085240 6.496246 7.251420 6.845704 19 O 1.710937 2.968274 6.511433 7.660590 7.795145 20 C 2.800023 2.938113 4.373411 5.225188 5.305163 21 N 2.100295 2.875706 5.123760 5.932577 5.810757 22 C 2.855297 3.679551 6.688325 7.912913 8.242579 23 H 4.420411 3.692328 2.882794 3.585825 3.966001 24 H 5.860854 4.255594 1.084951 2.152420 3.393876 25 H 7.455045 5.957902 2.143576 1.083702 2.151155 26 H 7.354677 6.159674 3.388232 2.147843 1.083851 27 H 5.611023 4.798646 3.866741 3.392384 2.148568 28 H 3.209718 2.362862 3.394664 3.871191 3.399172 29 H 6.157019 5.886875 4.949137 5.277280 5.561190 30 H 8.020846 7.950285 7.132892 7.494097 7.917326 31 H 8.366208 8.420163 8.217274 8.904313 9.534695 32 H 7.010734 7.065860 7.591271 8.597946 9.338073 33 H 4.761886 4.608554 5.563976 6.728405 7.422361 34 H 2.546438 4.019310 7.410223 8.136726 7.678327 35 H 2.546423 3.400594 6.915929 7.708666 7.343407 36 H 2.556987 3.264502 6.137717 6.710971 6.133276 37 H 3.196982 4.071332 6.682668 7.829073 8.132529 38 H 3.197840 3.450264 6.109671 7.409104 7.902041 39 H 3.716759 4.648069 7.734763 8.982038 9.328503 11 12 13 14 15 11 C 0.000000 12 C 1.390817 0.000000 13 C 6.193709 5.685751 0.000000 14 C 7.556778 7.073405 1.389030 0.000000 15 C 8.494461 7.839319 2.405010 1.389357 0.000000 16 C 8.272037 7.425888 2.775763 2.406444 1.390177 17 C 7.051493 6.121389 2.409582 2.783886 2.409967 18 C 5.547652 4.505720 7.532542 8.704691 9.058843 19 O 6.826916 5.503954 6.219688 7.116777 7.014338 20 C 4.570669 3.573260 3.284327 4.499012 4.995188 21 N 4.844277 3.814226 4.289367 5.421316 5.865021 22 C 7.446742 6.130689 5.670859 6.376348 6.047334 23 H 3.758507 3.108864 2.623488 3.996415 4.773766 24 H 3.867806 3.399564 5.241764 6.384193 6.914908 25 H 3.392522 3.872424 6.219839 7.343686 8.214363 26 H 2.146908 3.392068 6.936870 8.173784 9.244581 27 H 1.083804 2.144320 6.835530 8.184513 9.179892 28 H 2.160857 1.082723 6.005122 7.381583 8.079051 29 H 5.547846 5.252202 1.085826 2.147831 3.388949 30 H 8.006681 7.685368 2.145418 1.083847 2.149868 31 H 9.537567 8.913738 3.387275 2.146731 1.084005 32 H 9.183065 8.259348 3.859665 3.389208 2.148607 33 H 7.120071 6.040565 3.382951 3.866336 3.399335 34 H 6.359412 5.390214 7.845027 8.929893 9.255936 35 H 6.068335 5.010385 8.418422 9.598286 9.886631 36 H 4.779268 3.922238 7.523041 8.765043 9.277225 37 H 7.378192 6.151902 4.840116 5.458609 5.147386 38 H 7.244305 5.910314 5.512760 6.241871 5.871330 39 H 8.519828 7.193258 6.523102 7.080521 6.585587 16 17 18 19 20 16 C 0.000000 17 C 1.388679 0.000000 18 C 8.326310 7.094247 0.000000 19 O 5.983992 4.884817 3.194634 0.000000 20 C 4.495347 3.283984 4.255081 3.456619 0.000000 21 N 5.330976 4.178661 3.302660 2.917687 1.153897 22 C 4.899551 3.939343 4.543634 1.395878 3.561251 23 H 4.527867 3.382621 5.795658 5.203415 2.072685 24 H 6.446392 5.318715 7.123608 6.693382 4.743890 25 H 8.107088 7.106928 8.326108 8.598384 6.098610 26 H 9.239533 8.168322 7.692716 8.813144 6.221311 27 H 9.014163 7.812827 5.524194 7.241013 5.075663 28 H 7.589969 6.262245 3.453865 4.834836 3.371116 29 H 3.861564 3.393288 7.487481 6.636575 3.363907 30 H 3.390567 3.867708 9.480664 8.080480 5.302247 31 H 2.149469 3.392080 10.055487 7.920180 6.043102 32 H 1.083907 2.143218 8.855956 6.234494 5.298120 33 H 2.160228 1.082772 6.673428 4.201156 3.349754 34 H 8.568394 7.433462 1.093936 3.417245 4.649061 35 H 9.061595 7.802830 1.094436 3.568539 5.136901 36 H 8.664670 7.408474 1.094738 4.076539 4.319953 37 H 4.104616 3.239630 4.889436 2.074445 3.068611 38 H 4.629186 3.586845 5.028717 2.076582 3.661651 39 H 5.390180 4.634555 5.193216 2.043821 4.610206 21 22 23 24 25 21 N 0.000000 22 C 3.387149 0.000000 23 H 3.129638 5.134745 0.000000 24 H 5.603073 6.676721 3.185959 0.000000 25 H 6.889006 8.750265 4.282320 2.477106 0.000000 26 H 6.702963 9.278095 4.842531 4.288903 2.476766 27 H 5.154277 7.988366 4.536120 4.951600 4.288723 28 H 3.282693 5.653865 3.559062 4.283972 4.954800 29 H 4.325516 6.290834 2.395462 5.109018 5.677390 30 H 6.183729 7.393516 4.679165 7.051499 7.703864 31 H 6.868041 6.884178 5.836376 7.896177 9.140008 32 H 6.043202 5.000553 5.476452 7.155449 8.968101 33 H 4.118407 3.159652 3.701238 5.225131 7.275471 34 H 3.559063 4.736615 6.390653 8.038243 9.211481 35 H 4.266546 4.951333 6.568048 7.498511 8.771472 36 H 3.442182 5.350719 5.613696 6.896616 7.794626 37 H 2.996789 1.100922 4.704283 6.697164 8.640099 38 H 3.775201 1.098999 4.843546 5.955555 8.177428 39 H 4.367293 1.095135 6.197393 7.671600 9.805541 26 27 28 29 30 26 H 0.000000 27 H 2.474783 0.000000 28 H 4.295969 2.488038 0.000000 29 H 6.140072 6.116065 5.642035 0.000000 30 H 8.422858 8.569386 8.036765 2.470160 0.000000 31 H 10.209085 10.211219 9.156282 4.283671 2.476184 32 H 10.201382 9.945131 8.377956 4.945457 4.287052 33 H 8.392229 7.909806 6.100778 4.276170 4.950077 34 H 8.484305 6.244614 4.338730 7.820881 9.669541 35 H 8.197137 6.060555 3.985793 8.409309 10.415969 36 H 6.897609 4.610408 2.839895 7.321910 9.463785 37 H 9.127031 7.901225 5.735605 5.498308 6.444750 38 H 8.963193 7.909930 5.589534 6.172801 7.302278 39 H 10.367404 9.041113 6.676954 7.215649 8.094564 31 32 33 34 35 31 H 0.000000 32 H 2.476954 0.000000 33 H 4.297704 2.489076 0.000000 34 H 10.201793 9.069019 7.063338 0.000000 35 H 10.887179 9.522766 7.267535 1.763132 0.000000 36 H 10.298130 9.299273 7.099590 1.766066 1.762156 37 H 5.971356 4.297398 2.692683 4.980663 5.493350 38 H 6.733842 4.701653 2.629744 5.420502 5.351989 39 H 7.312852 5.288686 3.825213 5.250711 5.486256 36 37 38 39 36 H 0.000000 37 H 5.580741 0.000000 38 H 5.751600 1.773423 0.000000 39 H 6.105512 1.770605 1.776376 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2880543 0.2200466 0.1473249 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.8246895923 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7935830368 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46500837 A.U. after 6 cycles Convg = 0.8554D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14777889D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022174 0.000011937 -0.000022317 2 16 0.000036949 0.000052361 -0.000004320 3 7 0.000006911 -0.000012153 -0.000042685 4 6 -0.000000698 -0.000036066 -0.000042899 5 6 0.000000874 -0.000035987 -0.000033414 6 13 -0.000150612 -0.000034380 0.000155290 7 8 -0.000036494 0.000008938 0.000068750 8 6 -0.000130610 -0.000006086 0.000085283 9 6 -0.000094470 0.000001232 0.000062432 10 6 0.000108462 0.000022386 -0.000069102 11 6 0.000263287 0.000039833 -0.000179546 12 6 0.000219634 0.000032110 -0.000153754 13 6 0.000009734 0.000032823 0.000044760 14 6 0.000009744 0.000076595 0.000101964 15 6 0.000002058 0.000046149 0.000081178 16 6 -0.000006136 -0.000027168 0.000000459 17 6 -0.000005513 -0.000066199 -0.000052306 18 6 -0.000169778 -0.000122624 0.000286319 19 8 0.000036431 0.000042751 -0.000065651 20 6 -0.000057638 -0.000028038 -0.000038058 21 7 -0.000176988 0.000017868 -0.000006162 22 6 0.000038263 0.000025802 -0.000222712 23 1 0.000000696 -0.000002554 -0.000003959 24 1 -0.000025398 -0.000002206 0.000014934 25 1 -0.000018925 -0.000002267 0.000011914 26 1 0.000011886 0.000002406 -0.000007444 27 1 0.000036625 0.000005165 -0.000022693 28 1 0.000027677 0.000005616 -0.000019949 29 1 0.000001411 0.000004995 0.000005636 30 1 0.000000936 0.000010832 0.000014482 31 1 -0.000000216 0.000006781 0.000011008 32 1 -0.000001008 -0.000004130 -0.000001203 33 1 0.000000893 -0.000006262 -0.000008750 34 1 -0.000021369 -0.000009247 0.000022686 35 1 0.000001982 -0.000011482 0.000031415 36 1 -0.000024745 -0.000016912 0.000033349 37 1 0.000016748 0.000092039 -0.000056558 38 1 -0.000001757 -0.000033924 0.000091555 39 1 0.000068977 -0.000080932 -0.000069933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286319 RMS 0.000071787 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000499 Magnitude of corrector gradient = 0.0007584694 Magnitude of analytic gradient = 0.0007764913 Magnitude of difference = 0.0001495581 Angle between gradients (degrees)= 11.1019 Pt 34 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.912444 -1.382004 -0.655928 2 16 0 1.093988 0.003661 -1.505033 3 7 0 -0.450453 -0.166221 -1.188414 4 6 0 -0.882631 -0.578341 0.134448 5 6 0 -2.393659 -0.721690 0.209351 6 13 0 1.309839 2.552119 0.387099 7 8 0 1.794407 1.198251 -0.702726 8 6 0 1.664430 -2.649852 -1.172378 9 6 0 2.195421 -3.760925 -0.531970 10 6 0 2.955134 -3.601617 0.622591 11 6 0 3.194288 -2.330778 1.130337 12 6 0 2.678326 -1.210526 0.487540 13 6 0 -2.958555 -1.621860 1.106557 14 6 0 -4.339400 -1.745275 1.192826 15 6 0 -5.156409 -0.966832 0.382371 16 6 0 -4.590331 -0.068720 -0.515151 17 6 0 -3.210136 0.055428 -0.605026 18 6 0 2.822609 3.197317 1.410413 19 8 0 0.122816 3.608472 -0.247276 20 6 0 -0.421837 0.464104 1.081036 21 7 0 0.088086 1.355814 1.606693 22 6 0 -1.147603 3.406416 -0.789227 23 1 0 -0.415267 -1.516883 0.471363 24 1 0 1.056393 -2.765843 -2.063422 25 1 0 2.014634 -4.751102 -0.933565 26 1 0 3.366179 -4.470783 1.122918 27 1 0 3.789198 -2.206498 2.027706 28 1 0 2.873146 -0.211502 0.856717 29 1 0 -2.319618 -2.235397 1.734532 30 1 0 -4.775368 -2.452852 1.888523 31 1 0 -6.234036 -1.064392 0.447707 32 1 0 -5.225986 0.535976 -1.151658 33 1 0 -2.749998 0.734151 -1.312140 34 1 0 2.505884 3.902783 2.184175 35 1 0 3.541770 3.716883 0.769580 36 1 0 3.359957 2.382247 1.905778 37 1 0 -1.831408 2.936769 -0.065616 38 1 0 -1.120128 2.764408 -1.680655 39 1 0 -1.583414 4.369086 -1.076213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819592 0.000000 3 N 2.710156 1.585688 0.000000 4 C 3.013803 2.633183 1.451408 0.000000 5 C 4.441536 3.953344 2.457304 1.519659 0.000000 6 Al 4.114409 3.181414 3.601422 3.830214 4.946243 7 O 2.583377 1.600415 2.671530 3.320192 4.696590 8 C 1.391283 2.734446 3.262117 3.533620 4.700539 9 C 2.398897 4.041301 4.511481 4.477427 5.553932 10 C 2.765591 4.581340 5.165240 4.909880 6.088870 11 C 2.394586 4.099517 4.831775 4.547978 5.887490 12 C 1.386903 2.820412 3.699818 3.633834 5.103076 13 C 5.185606 5.087812 3.698155 2.518608 1.390824 14 C 6.529579 6.313393 4.825726 3.798835 2.408497 15 C 7.156753 6.600880 5.025373 4.298555 2.778996 16 C 6.635557 5.770320 4.195400 3.798517 2.403464 17 C 5.320679 4.397519 2.829368 2.523047 1.390596 18 C 5.105717 4.656972 5.364720 5.441735 6.634049 19 O 5.317388 3.939517 3.932262 4.322735 5.029061 20 C 3.445871 3.032736 2.355532 1.481571 2.460493 21 N 3.992917 3.538785 3.227884 2.617394 3.525286 22 C 5.684243 4.137131 3.661845 4.098985 4.426181 23 H 2.589829 2.914798 2.140184 1.101273 2.148260 24 H 2.151481 2.825484 3.129577 3.657268 4.609438 25 H 3.382063 4.876673 5.211788 5.191024 6.080746 26 H 3.849440 5.664770 6.199853 5.846414 6.932967 27 H 3.376965 4.962782 5.699193 5.297293 6.613531 28 H 2.140355 2.964719 3.902681 3.842148 5.330911 29 H 4.934868 5.211609 4.039663 2.714964 2.150109 30 H 7.235176 7.211104 5.779369 4.663043 3.389554 31 H 8.227030 7.658582 6.077289 5.382557 3.862998 32 H 7.408210 6.352189 4.827023 4.664815 3.384692 33 H 5.162082 3.917532 2.472628 2.702280 2.135740 34 H 6.028875 5.550393 6.055665 5.980292 7.020769 35 H 5.539443 4.995350 5.903396 6.199006 7.432638 36 H 4.777784 4.735601 5.530636 5.468295 6.753991 37 H 5.746015 4.385543 3.577186 3.646396 3.711610 38 H 5.238252 3.543286 3.046203 3.811164 4.164958 39 H 6.743344 5.138998 4.676024 5.141384 5.312736 6 7 8 9 10 6 Al 0.000000 7 O 1.804296 0.000000 8 C 5.442261 3.878835 0.000000 9 C 6.440766 4.978292 1.388004 0.000000 10 C 6.374239 5.112972 2.407008 1.391242 0.000000 11 C 5.286420 4.215903 2.782943 2.409631 1.389256 12 C 4.005040 2.828472 2.419705 2.788751 2.410846 13 C 6.013228 5.815254 5.255692 5.815826 6.255028 14 C 7.143577 7.062652 6.516013 7.052776 7.548603 15 C 7.361753 7.360630 7.195390 7.917852 8.532112 16 C 6.518808 6.511934 6.798251 7.725224 8.408916 17 C 5.258132 5.134300 5.603732 6.617396 7.272659 18 C 1.936988 3.085258 6.496273 7.251437 6.845708 19 O 1.710946 2.968302 6.511452 7.660597 7.795132 20 C 2.800010 2.938115 4.373454 5.225198 5.305110 21 N 2.100294 2.875722 5.123813 5.932602 5.810727 22 C 2.855274 3.679524 6.688252 7.912823 8.242464 23 H 4.420393 3.692303 2.882818 3.585818 3.965928 24 H 5.860888 4.255608 1.084953 2.152421 3.393877 25 H 7.455061 5.957902 2.143578 1.083704 2.151158 26 H 7.354666 6.159658 3.388232 2.147842 1.083851 27 H 5.610994 4.798622 3.866748 3.392391 2.148573 28 H 3.209685 2.362826 3.394667 3.871196 3.399178 29 H 6.157016 5.886881 4.949195 5.277295 5.561113 30 H 8.020832 7.950287 7.132946 7.494113 7.917254 31 H 8.366175 8.420152 8.217307 8.904314 9.534619 32 H 7.010679 7.065838 7.591295 8.597944 9.338006 33 H 4.761796 4.608513 5.564008 6.728413 7.422305 34 H 2.546429 4.019315 7.410231 8.136722 7.678306 35 H 2.546465 3.400657 6.915990 7.708716 7.343445 36 H 2.556996 3.264520 6.137742 6.710985 6.133276 37 H 3.196927 4.071227 6.682524 7.828916 8.132349 38 H 3.197720 3.450175 6.109527 7.408934 7.901834 39 H 3.716660 4.647942 7.734548 8.981807 9.328261 11 12 13 14 15 11 C 0.000000 12 C 1.390816 0.000000 13 C 6.193594 5.685667 0.000000 14 C 7.556664 7.073321 1.389031 0.000000 15 C 8.494348 7.839230 2.405010 1.389358 0.000000 16 C 8.271931 7.425799 2.775766 2.406447 1.390178 17 C 7.051391 6.121301 2.409586 2.783890 2.409969 18 C 5.547650 4.505728 7.532506 8.704649 9.058793 19 O 6.826892 5.503938 6.219653 7.116731 7.014277 20 C 4.570575 3.573183 3.284332 4.499017 4.995187 21 N 4.844210 3.814178 4.289370 5.421316 5.865013 22 C 7.446620 6.130581 5.670724 6.376208 6.047188 23 H 3.758398 3.108767 2.623510 3.996435 4.773773 24 H 3.867813 3.399572 5.241876 6.384300 6.915002 25 H 3.392528 3.872429 6.219876 7.343724 8.214393 26 H 2.146910 3.392067 6.936777 8.173691 9.244489 27 H 1.083806 2.144320 6.835385 8.184367 9.179749 28 H 2.160863 1.082725 6.005019 7.381480 8.078941 29 H 5.547730 5.252123 1.085827 2.147832 3.388950 30 H 8.006570 7.685290 2.145420 1.083848 2.149870 31 H 9.537454 8.913650 3.387276 2.146731 1.084005 32 H 9.182962 8.259261 3.859668 3.389210 2.148608 33 H 7.119974 6.040474 3.382955 3.866343 3.399342 34 H 6.359384 5.390198 7.844937 8.929795 9.255830 35 H 6.068368 5.010433 8.418429 9.598289 9.886630 36 H 4.779264 3.922249 7.522980 8.764978 9.277155 37 H 7.378006 6.151726 4.839994 5.458501 5.147274 38 H 7.244086 5.910112 5.512504 6.241621 5.871098 39 H 8.519594 7.193040 6.522801 7.080212 6.585270 16 17 18 19 20 16 C 0.000000 17 C 1.388679 0.000000 18 C 8.326251 7.094185 0.000000 19 O 5.983916 4.884738 3.194662 0.000000 20 C 4.495337 3.283966 4.255040 3.456604 0.000000 21 N 5.330957 4.178632 3.302616 2.917683 1.153899 22 C 4.899395 3.939174 4.543646 1.395887 3.561155 23 H 4.527864 3.382613 5.795630 5.203387 2.072692 24 H 6.446480 5.318811 7.123645 6.693417 4.743979 25 H 8.107116 7.106961 8.326129 8.598398 6.098638 26 H 9.239452 8.168249 7.692715 8.813126 6.221248 27 H 9.014029 7.812699 5.524180 7.240979 5.075541 28 H 7.589855 6.262129 3.453865 4.834803 3.371005 29 H 3.861567 3.393292 7.487451 6.636554 3.363916 30 H 3.390571 3.867713 9.480624 8.080438 5.302254 31 H 2.149471 3.392082 10.055436 7.920115 6.043101 32 H 1.083907 2.143218 8.855892 6.234406 5.298107 33 H 2.160236 1.082776 6.673337 4.201037 3.349710 34 H 8.568282 7.433348 1.093940 3.417249 4.648976 35 H 9.061589 7.802822 1.094445 3.568613 5.136901 36 H 8.664596 7.408397 1.094746 4.076562 4.319889 37 H 4.104473 3.239441 4.889419 2.074410 3.068513 38 H 4.628965 3.586597 5.028647 2.076519 3.661413 39 H 5.389848 4.634208 5.193206 2.043744 4.609975 21 22 23 24 25 21 N 0.000000 22 C 3.387083 0.000000 23 H 3.129653 5.134616 0.000000 24 H 5.603161 6.676672 3.186035 0.000000 25 H 6.889044 8.750182 4.282338 2.477107 0.000000 26 H 6.702922 9.277973 4.842456 4.288903 2.476767 27 H 5.154179 7.988237 4.536000 4.951608 4.288732 28 H 3.282607 5.653750 3.558957 4.283977 4.954808 29 H 4.325526 6.290710 2.395498 5.109136 5.677434 30 H 6.183732 7.393379 4.679194 7.051614 7.703912 31 H 6.868033 6.884035 5.836385 7.896269 9.140039 32 H 6.043177 5.000399 5.476445 7.155529 8.968129 33 H 4.118346 3.159448 3.701218 5.225227 7.275510 34 H 3.558973 4.736609 6.390589 8.038263 9.211480 35 H 4.266537 4.951413 6.568058 7.498582 8.771523 36 H 3.442116 5.350708 5.613651 6.896650 7.794642 37 H 2.996747 1.100805 4.704127 6.697044 8.639950 38 H 3.774993 1.098896 4.843290 5.955453 8.177271 39 H 4.367116 1.095000 6.197111 7.671399 9.805311 26 27 28 29 30 26 H 0.000000 27 H 2.474788 0.000000 28 H 4.295976 2.488046 0.000000 29 H 6.139976 6.115915 5.641941 0.000000 30 H 8.422765 8.569239 8.036668 2.470163 0.000000 31 H 10.208993 10.211074 9.156172 4.283672 2.476184 32 H 10.201305 9.945002 8.377841 4.945459 4.287056 33 H 8.392167 7.909683 6.100652 4.276173 4.950086 34 H 8.484278 6.244573 4.338706 7.820799 9.669443 35 H 8.197167 6.060573 3.985833 8.409318 10.415970 36 H 6.897603 4.610390 2.839903 7.321853 9.463720 37 H 9.126847 7.901038 5.735428 5.498197 6.444654 38 H 8.962976 7.909699 5.589323 6.172545 7.302027 39 H 10.367156 9.040884 6.676746 7.215364 8.094261 31 32 33 34 35 31 H 0.000000 32 H 2.476956 0.000000 33 H 4.297714 2.489085 0.000000 34 H 10.201684 9.068902 7.063197 0.000000 35 H 10.887175 9.522755 7.267503 1.763150 0.000000 36 H 10.298058 9.299196 7.099491 1.766062 1.762174 37 H 5.971258 4.297261 2.692425 4.980648 5.493376 38 H 6.733623 4.701469 2.629490 5.420404 5.352024 39 H 7.312544 5.288360 3.824831 5.250707 5.486331 36 37 38 39 36 H 0.000000 37 H 5.580696 0.000000 38 H 5.751497 1.773126 0.000000 39 H 6.105466 1.770407 1.776225 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2880558 0.2200488 0.1473269 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.8320402509 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.8009329821 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46500825 A.U. after 5 cycles Convg = 0.8213D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14779124D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021340 0.000011770 -0.000021911 2 16 0.000034165 0.000055322 -0.000002949 3 7 0.000009520 -0.000018228 -0.000043631 4 6 -0.000000216 -0.000033867 -0.000044643 5 6 0.000000388 -0.000035734 -0.000032862 6 13 -0.000150543 -0.000031582 0.000155177 7 8 -0.000035370 0.000011352 0.000069036 8 6 -0.000132044 -0.000004909 0.000086062 9 6 -0.000095128 0.000001158 0.000063097 10 6 0.000109127 0.000023367 -0.000069277 11 6 0.000264628 0.000038731 -0.000180481 12 6 0.000219340 0.000032920 -0.000154786 13 6 0.000010062 0.000033501 0.000043710 14 6 0.000010255 0.000076791 0.000102071 15 6 0.000002180 0.000046922 0.000080959 16 6 -0.000006453 -0.000027259 0.000001292 17 6 -0.000006539 -0.000065430 -0.000052724 18 6 -0.000166823 -0.000122707 0.000286929 19 8 0.000039626 0.000039084 -0.000061179 20 6 -0.000055872 -0.000024918 -0.000033859 21 7 -0.000178505 0.000014172 -0.000007661 22 6 0.000094502 0.000003053 -0.000204829 23 1 0.000000737 -0.000002503 -0.000003765 24 1 -0.000024479 -0.000001745 0.000015537 25 1 -0.000018314 -0.000001174 0.000012223 26 1 0.000011842 0.000002355 -0.000007281 27 1 0.000035448 0.000004681 -0.000023269 28 1 0.000027409 0.000003334 -0.000019473 29 1 0.000001439 0.000005014 0.000005269 30 1 0.000001364 0.000011144 0.000013549 31 1 0.000000208 0.000006758 0.000010633 32 1 -0.000001100 -0.000004088 -0.000001066 33 1 -0.000001085 -0.000009102 -0.000008481 34 1 -0.000020147 -0.000009639 0.000020035 35 1 -0.000002334 -0.000014361 0.000035238 36 1 -0.000026457 -0.000013978 0.000030040 37 1 -0.000021477 0.000069316 0.000006082 38 1 0.000009290 -0.000063681 0.000030773 39 1 0.000040017 -0.000005842 -0.000093583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286929 RMS 0.000070755 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000155 Magnitude of corrector gradient = 0.0007646163 Magnitude of analytic gradient = 0.0007653374 Magnitude of difference = 0.0000100019 Angle between gradients (degrees)= 0.7472 Pt 34 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.912426 -1.382005 -0.655914 2 16 0 1.093983 0.003664 -1.505029 3 7 0 -0.450460 -0.166177 -1.188397 4 6 0 -0.882637 -0.578314 0.134461 5 6 0 -2.393663 -0.721670 0.209361 6 13 0 1.309863 2.552130 0.387080 7 8 0 1.794421 1.198258 -0.702745 8 6 0 1.664460 -2.649848 -1.172398 9 6 0 2.195446 -3.760924 -0.531990 10 6 0 2.955108 -3.601624 0.622607 11 6 0 3.194215 -2.330791 1.130388 12 6 0 2.678258 -1.210536 0.487591 13 6 0 -2.958559 -1.621869 1.106538 14 6 0 -4.339404 -1.745300 1.192790 15 6 0 -5.156413 -0.966849 0.382343 16 6 0 -4.590335 -0.068710 -0.515151 17 6 0 -3.210141 0.055457 -0.605007 18 6 0 2.822665 3.197357 1.410323 19 8 0 0.122794 3.608465 -0.247246 20 6 0 -0.421816 0.464113 1.081058 21 7 0 0.088151 1.355802 1.606705 22 6 0 -1.147612 3.406310 -0.789197 23 1 0 -0.415273 -1.516863 0.471358 24 1 0 1.056473 -2.765834 -2.063477 25 1 0 2.014701 -4.751096 -0.933616 26 1 0 3.366147 -4.470792 1.122935 27 1 0 3.789075 -2.206517 2.027791 28 1 0 2.873040 -0.211521 0.856806 29 1 0 -2.319622 -2.235416 1.734503 30 1 0 -4.775371 -2.452902 1.888461 31 1 0 -6.234040 -1.064426 0.447661 32 1 0 -5.225990 0.535993 -1.151652 33 1 0 -2.750006 0.734201 -1.312102 34 1 0 2.505978 3.902830 2.184092 35 1 0 3.541773 3.716930 0.769438 36 1 0 3.360064 2.382305 1.905655 37 1 0 -1.831536 2.937102 -0.065371 38 1 0 -1.120146 2.763840 -1.680317 39 1 0 -1.583287 4.368920 -1.076690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819594 0.000000 3 N 2.710168 1.585688 0.000000 4 C 3.013799 2.633183 1.451409 0.000000 5 C 4.441525 3.953343 2.457303 1.519659 0.000000 6 Al 4.114406 3.181408 3.601397 3.830216 4.946257 7 O 2.583385 1.600415 2.671523 3.320205 4.696607 8 C 1.391283 2.734450 3.262172 3.533671 4.700584 9 C 2.398898 4.041305 4.511530 4.477472 5.553971 10 C 2.765594 4.581345 5.165262 4.909885 6.088864 11 C 2.394588 4.099521 4.831767 4.547940 5.887440 12 C 1.386904 2.820415 3.699797 3.633782 5.103017 13 C 5.185582 5.087802 3.698151 2.518609 1.390824 14 C 6.529553 6.313382 4.825719 3.798836 2.408497 15 C 7.156732 6.600873 5.025365 4.298555 2.778997 16 C 6.635545 5.770318 4.195393 3.798516 2.403465 17 C 5.320675 4.397523 2.829364 2.523045 1.390596 18 C 5.105725 4.656962 5.364705 5.441763 6.634091 19 O 5.317385 3.939520 3.932214 4.322697 5.029027 20 C 3.445854 3.032739 2.355528 1.481572 2.460512 21 N 3.992870 3.538766 3.227866 2.617391 3.525318 22 C 5.684150 4.137048 3.661699 4.098852 4.426057 23 H 2.589808 2.914783 2.140182 1.101273 2.148256 24 H 2.151482 2.825490 3.129670 3.657365 4.609538 25 H 3.382063 4.876677 5.211853 5.191094 6.080818 26 H 3.849443 5.664776 6.199876 5.846420 6.932961 27 H 3.376967 4.962785 5.699168 5.297229 6.613449 28 H 2.140358 2.964727 3.902635 3.842060 5.330816 29 H 4.934838 5.211597 4.039661 2.714967 2.150109 30 H 7.235143 7.211089 5.779361 4.663044 3.389554 31 H 8.227006 7.658572 6.077280 5.382557 3.862999 32 H 7.408201 6.352189 4.827015 4.664813 3.384692 33 H 5.162091 3.917545 2.472629 2.702279 2.135741 34 H 6.028882 5.550390 6.055660 5.980330 7.020829 35 H 5.539453 4.995320 5.903352 6.199009 7.432648 36 H 4.777794 4.735590 5.530643 5.468355 6.754069 37 H 5.746362 4.385925 3.577555 3.646710 3.711883 38 H 5.237740 3.542833 3.045564 3.810489 4.164313 39 H 6.743159 5.138746 4.675775 5.141296 5.312696 6 7 8 9 10 6 Al 0.000000 7 O 1.804296 0.000000 8 C 5.442269 3.878838 0.000000 9 C 6.440776 4.978299 1.388005 0.000000 10 C 6.374245 5.112986 2.407009 1.391243 0.000000 11 C 5.286417 4.215921 2.782943 2.409630 1.389256 12 C 4.005030 2.828491 2.419704 2.788750 2.410846 13 C 6.013261 5.815276 5.255720 5.815849 6.255004 14 C 7.143619 7.062676 6.516034 7.052792 7.548573 15 C 7.361791 7.360653 7.195416 7.917872 8.532089 16 C 6.518832 6.511952 6.798287 7.725255 8.408906 17 C 5.258142 5.134315 5.603779 6.617437 7.272659 18 C 1.936986 3.085245 6.496283 7.251459 6.845742 19 O 1.710949 2.968318 6.511461 7.660604 7.795129 20 C 2.800024 2.938134 4.373484 5.225220 5.305093 21 N 2.100302 2.875715 5.123807 5.932587 5.810677 22 C 2.855247 3.679474 6.688172 7.912739 8.242369 23 H 4.420396 3.692309 2.882859 3.585857 3.965926 24 H 5.860903 4.255607 1.084953 2.152421 3.393878 25 H 7.455075 5.957905 2.143578 1.083703 2.151158 26 H 7.354674 6.159672 3.388234 2.147843 1.083851 27 H 5.610985 4.798642 3.866748 3.392390 2.148573 28 H 3.209662 2.362857 3.394668 3.871194 3.399174 29 H 6.157054 5.886905 4.949215 5.277310 5.561080 30 H 8.020883 7.950314 7.132956 7.494118 7.917212 31 H 8.366219 8.420176 8.217326 8.904328 9.534591 32 H 7.010698 7.065853 7.591331 8.597976 9.337999 33 H 4.761788 4.608523 5.564064 6.728463 7.422318 34 H 2.546435 4.019309 7.410247 8.136747 7.678332 35 H 2.546444 3.400628 6.915989 7.708736 7.343499 36 H 2.556997 3.264499 6.137756 6.711013 6.133319 37 H 3.197078 4.071534 6.682927 7.829296 8.132664 38 H 3.197482 3.449840 6.109012 7.408397 7.901284 39 H 3.716674 4.647778 7.734347 8.981642 9.328141 11 12 13 14 15 11 C 0.000000 12 C 1.390816 0.000000 13 C 6.193526 5.685595 0.000000 14 C 7.556593 7.073249 1.389031 0.000000 15 C 8.494286 7.839166 2.405010 1.389358 0.000000 16 C 8.271882 7.425746 2.775766 2.406447 1.390178 17 C 7.051351 6.121254 2.409585 2.783888 2.409968 18 C 5.547687 4.505753 7.532581 8.704735 9.058866 19 O 6.826878 5.503922 6.219635 7.116721 7.014265 20 C 4.570514 3.573110 3.284362 4.499053 4.995224 21 N 4.844118 3.814074 4.289421 5.421384 5.865085 22 C 7.446515 6.130476 5.670619 6.376119 6.047108 23 H 3.758351 3.108702 2.623506 3.996430 4.773767 24 H 3.867813 3.399571 5.241959 6.384375 6.915080 25 H 3.392527 3.872428 6.219936 7.343776 8.214447 26 H 2.146910 3.392067 6.936752 8.173658 9.244464 27 H 1.083806 2.144320 6.835282 8.184260 9.179653 28 H 2.160858 1.082724 6.004913 7.381375 8.078846 29 H 5.547653 5.252044 1.085827 2.147832 3.388950 30 H 8.006490 7.685212 2.145420 1.083848 2.149869 31 H 9.537389 8.913584 3.387276 2.146731 1.084005 32 H 9.182919 8.259214 3.859668 3.389210 2.148608 33 H 7.119950 6.040443 3.382954 3.866341 3.399340 34 H 6.359401 5.390205 7.845035 8.929911 9.255934 35 H 6.068444 5.010491 8.418475 9.598340 9.886661 36 H 4.779311 3.922279 7.523097 8.765107 9.277268 37 H 7.378259 6.151985 4.840224 5.458687 5.147436 38 H 7.243551 5.909599 5.511875 6.241050 5.870610 39 H 8.519498 7.192918 6.522838 7.080283 6.585320 16 17 18 19 20 16 C 0.000000 17 C 1.388678 0.000000 18 C 8.326297 7.094212 0.000000 19 O 5.983893 4.884703 3.194659 0.000000 20 C 4.495368 3.283987 4.255079 3.456580 0.000000 21 N 5.331017 4.178672 3.302644 2.917674 1.153898 22 C 4.899307 3.939057 4.543638 1.395890 3.561061 23 H 4.527858 3.382608 5.795668 5.203354 2.072689 24 H 6.446568 5.318911 7.123649 6.693440 4.744049 25 H 8.107179 7.107032 8.326149 8.598411 6.098682 26 H 9.239441 8.168248 7.692755 8.813122 6.221230 27 H 9.013950 7.812629 5.524226 7.240955 5.075448 28 H 7.589771 6.262049 3.453892 4.834777 3.370882 29 H 3.861567 3.393291 7.487539 6.636541 3.363943 30 H 3.390570 3.867711 9.480728 8.080435 5.302293 31 H 2.149470 3.392080 10.055517 7.920110 6.043142 32 H 1.083907 2.143218 8.855926 6.234383 5.298136 33 H 2.160233 1.082775 6.673335 4.200988 3.349721 34 H 8.568355 7.433396 1.093938 3.417253 4.649025 35 H 9.061590 7.802809 1.094442 3.568588 5.136922 36 H 8.664677 7.408457 1.094743 4.076563 4.319958 37 H 4.104654 3.239697 4.889478 2.074419 3.068760 38 H 4.628516 3.586044 5.028494 2.076532 3.660820 39 H 5.389826 4.634124 5.193285 2.043767 4.610034 21 22 23 24 25 21 N 0.000000 22 C 3.387040 0.000000 23 H 3.129641 5.134486 0.000000 24 H 5.603193 6.676612 3.186119 0.000000 25 H 6.889051 8.750105 4.282404 2.477105 0.000000 26 H 6.702872 9.277877 4.842456 4.288904 2.476768 27 H 5.154054 7.988124 4.535928 4.951608 4.288731 28 H 3.282447 5.653642 3.558860 4.283980 4.954805 29 H 4.325570 6.290607 2.395496 5.109208 5.677487 30 H 6.183806 7.393297 4.679189 7.051677 7.703953 31 H 6.868114 6.883970 5.836378 7.896340 9.140086 32 H 6.043237 5.000326 5.476438 7.155615 8.968191 33 H 4.118369 3.159314 3.701216 5.225332 7.275586 34 H 3.559018 4.736634 6.390636 8.038283 9.211508 35 H 4.266549 4.951379 6.568078 7.498557 8.771534 36 H 3.442164 5.350697 5.613723 6.896657 7.794669 37 H 2.996923 1.100832 4.704432 6.697500 8.640357 38 H 3.774528 1.098916 4.842620 5.954979 8.176740 39 H 4.367287 1.095027 6.197027 7.671167 9.805135 26 27 28 29 30 26 H 0.000000 27 H 2.474788 0.000000 28 H 4.295971 2.488039 0.000000 29 H 6.139942 6.115802 5.641829 0.000000 30 H 8.422720 8.569122 8.036559 2.470163 0.000000 31 H 10.208962 10.210975 9.156077 4.283672 2.476184 32 H 10.201297 9.944929 8.377766 4.945459 4.287055 33 H 8.392180 7.909633 6.100590 4.276173 4.950084 34 H 8.484308 6.244588 4.338698 7.820908 9.669579 35 H 8.197231 6.060680 3.985921 8.409383 10.416041 36 H 6.897653 4.610450 2.839931 7.321986 9.463869 37 H 9.127151 7.901229 5.735614 5.498429 6.444825 38 H 8.962418 7.909169 5.588854 6.171896 7.301455 39 H 10.367052 9.040821 6.676653 7.215418 8.094367 31 32 33 34 35 31 H 0.000000 32 H 2.476955 0.000000 33 H 4.297710 2.489081 0.000000 34 H 10.201801 9.068964 7.063211 0.000000 35 H 10.887213 9.522741 7.267459 1.763143 0.000000 36 H 10.298181 9.299264 7.099519 1.766065 1.762167 37 H 5.971388 4.297400 2.692713 4.980637 5.493404 38 H 6.733188 4.701143 2.628966 5.420307 5.351931 39 H 7.312619 5.288311 3.824636 5.250908 5.486303 36 37 38 39 36 H 0.000000 37 H 5.580811 0.000000 38 H 5.751264 1.773174 0.000000 39 H 6.105550 1.770451 1.776273 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2880569 0.2200494 0.1473271 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.8344368492 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.8033290663 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46500812 A.U. after 5 cycles Convg = 0.5212D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14779229D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021643 0.000012042 -0.000021725 2 16 0.000034647 0.000055527 -0.000003138 3 7 0.000009498 -0.000018318 -0.000044036 4 6 -0.000000168 -0.000034095 -0.000044314 5 6 0.000000426 -0.000035189 -0.000033053 6 13 -0.000150352 -0.000031807 0.000156907 7 8 -0.000035433 0.000011327 0.000069342 8 6 -0.000131663 -0.000004675 0.000085755 9 6 -0.000094626 0.000001595 0.000063037 10 6 0.000108579 0.000023190 -0.000069733 11 6 0.000263728 0.000038879 -0.000180262 12 6 0.000218800 0.000032433 -0.000154656 13 6 0.000010274 0.000033727 0.000043721 14 6 0.000010386 0.000076579 0.000101791 15 6 0.000002156 0.000046688 0.000081000 16 6 -0.000006680 -0.000026953 0.000001307 17 6 -0.000006235 -0.000065057 -0.000052562 18 6 -0.000167793 -0.000122292 0.000285897 19 8 0.000038897 0.000038940 -0.000062545 20 6 -0.000056695 -0.000026404 -0.000035231 21 7 -0.000178165 0.000015873 -0.000006375 22 6 0.000082723 0.000005453 -0.000206554 23 1 0.000000670 -0.000002388 -0.000003864 24 1 -0.000024762 -0.000001746 0.000015663 25 1 -0.000018549 -0.000001429 0.000012259 26 1 0.000011851 0.000002372 -0.000007407 27 1 0.000035838 0.000004806 -0.000023401 28 1 0.000027588 0.000004347 -0.000020020 29 1 0.000001419 0.000005075 0.000005392 30 1 0.000001268 0.000011115 0.000013906 31 1 0.000000077 0.000006807 0.000010824 32 1 -0.000001132 -0.000004133 -0.000001084 33 1 -0.000000853 -0.000008796 -0.000008511 34 1 -0.000020625 -0.000009555 0.000021089 35 1 -0.000000919 -0.000013448 0.000034268 36 1 -0.000026062 -0.000015042 0.000031228 37 1 -0.000012604 0.000076073 -0.000006518 38 1 0.000006395 -0.000059872 0.000041746 39 1 0.000046451 -0.000021650 -0.000090143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285897 RMS 0.000070714 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000015 Magnitude of corrector gradient = 0.0007635004 Magnitude of analytic gradient = 0.0007648855 Magnitude of difference = 0.0000326782 Angle between gradients (degrees)= 2.4481 Pt 34 Step number 5 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 5.81137 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913059 -1.381680 -0.656514 2 16 0 1.094351 0.004226 -1.505066 3 7 0 -0.450224 -0.166650 -1.189459 4 6 0 -0.882637 -0.579275 0.133217 5 6 0 -2.393652 -0.722674 0.208437 6 13 0 1.308001 2.551742 0.389014 7 8 0 1.793661 1.198479 -0.701297 8 6 0 1.660820 -2.649958 -1.170005 9 6 0 2.192834 -3.760871 -0.530204 10 6 0 2.958107 -3.600963 0.620656 11 6 0 3.201540 -2.329726 1.125360 12 6 0 2.684338 -1.209627 0.483249 13 6 0 -2.958272 -1.620933 1.107753 14 6 0 -4.339108 -1.743167 1.195637 15 6 0 -5.156345 -0.965546 0.384606 16 6 0 -4.590512 -0.069477 -0.515109 17 6 0 -3.210315 0.053633 -0.606476 18 6 0 2.818001 3.193940 1.418306 19 8 0 0.123661 3.609281 -0.248579 20 6 0 -0.423392 0.463415 1.080071 21 7 0 0.083846 1.356170 1.606515 22 6 0 -1.145013 3.406460 -0.794722 23 1 0 -0.415022 -1.517677 0.470108 24 1 0 1.048416 -2.766326 -2.058033 25 1 0 2.008611 -4.751405 -0.929394 26 1 0 3.370045 -4.470003 1.120468 27 1 0 3.800819 -2.205003 2.019783 28 1 0 2.882122 -0.210341 0.850142 29 1 0 -2.319139 -2.233707 1.736277 30 1 0 -4.774912 -2.449155 1.893053 31 1 0 -6.233979 -1.062139 0.451260 32 1 0 -5.226370 0.534615 -1.151987 33 1 0 -2.750402 0.731220 -1.314813 34 1 0 2.499127 3.899608 2.191014 35 1 0 3.541228 3.712321 0.781111 36 1 0 3.351261 2.377481 1.915864 37 1 0 -1.838207 2.960989 -0.063616 38 1 0 -1.117631 2.741880 -1.670540 39 1 0 -1.569773 4.366822 -1.108127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819631 0.000000 3 N 2.710246 1.585724 0.000000 4 C 3.013875 2.633045 1.451451 0.000000 5 C 4.441867 3.953561 2.457679 1.519667 0.000000 6 Al 4.114733 3.181669 3.601748 3.829829 4.945365 7 O 2.583308 1.600412 2.671498 3.319547 4.695959 8 C 1.391340 2.734565 3.259402 3.529204 4.696090 9 C 2.398912 4.041408 4.509855 4.474506 5.550864 10 C 2.765593 4.581448 5.166018 4.911161 6.090632 11 C 2.394588 4.099600 4.834528 4.552903 5.893177 12 C 1.386915 2.820442 3.702868 3.639118 5.108682 13 C 5.186496 5.088391 3.698976 2.518538 1.390840 14 C 6.530752 6.314243 4.826749 3.798760 2.408479 15 C 7.157763 6.601706 5.026280 4.298487 2.778938 16 C 6.636137 5.770886 4.195972 3.798494 2.403410 17 C 5.320863 4.397734 2.829576 2.523055 1.390566 18 C 5.104909 4.657397 5.364262 5.439056 6.630609 19 O 5.317710 3.939215 3.933479 4.324627 5.031059 20 C 3.446607 3.032710 2.355519 1.481432 2.459365 21 N 3.995390 3.539888 3.228263 2.617373 3.523380 22 C 5.683062 4.134554 3.661375 4.100731 4.428902 23 H 2.589929 2.914740 2.140251 1.101252 2.148366 24 H 2.151537 2.825570 3.123885 3.648799 4.600134 25 H 3.382106 4.876812 5.208980 5.186051 6.074969 26 H 3.849443 5.664886 6.200731 5.847883 6.935019 27 H 3.376990 4.962884 5.703111 5.304421 6.621914 28 H 2.140357 2.964653 3.907226 3.850130 5.339294 29 H 4.935879 5.212156 4.040483 2.714864 2.150133 30 H 7.236626 7.212111 5.780540 4.662970 3.389553 31 H 8.228213 7.659554 6.078296 5.382487 3.862940 32 H 7.408719 6.352755 4.827499 4.664817 3.384644 33 H 5.161935 3.917505 2.472388 2.702357 2.135735 34 H 6.028589 5.550531 6.054810 5.977561 7.016793 35 H 5.537738 4.996376 5.904342 6.197430 7.431011 36 H 4.776698 4.735899 5.528737 5.463161 6.747614 37 H 5.769081 4.406827 3.602242 3.672238 3.735225 38 H 5.216998 3.523491 3.022650 3.786664 4.142693 39 H 6.736419 5.127119 4.670372 5.145577 5.321192 6 7 8 9 10 6 Al 0.000000 7 O 1.804429 0.000000 8 C 5.441755 3.879150 0.000000 9 C 6.440262 4.978330 1.387989 0.000000 10 C 6.374346 5.112547 2.407038 1.391292 0.000000 11 C 5.287383 4.215096 2.782996 2.409680 1.389254 12 C 4.006380 2.827620 2.419792 2.788819 2.410875 13 C 6.010731 5.814002 5.251959 5.813444 6.257901 14 C 7.140498 7.061338 6.512884 7.050952 7.551911 15 C 7.359287 7.359672 7.192203 7.915880 8.534956 16 C 6.517720 6.511532 6.794624 7.722720 8.410886 17 C 5.258016 5.134145 5.599546 6.614399 7.274019 18 C 1.936998 3.086075 6.495350 7.249616 6.842995 19 O 1.711015 2.967460 6.510756 7.660283 7.795977 20 C 2.799355 2.937501 4.370339 5.223238 5.307048 21 N 2.100061 2.876514 5.122984 5.932749 5.814332 22 C 2.854654 3.676916 6.685337 7.910868 8.242746 23 H 4.419904 3.691609 2.877699 3.582382 3.967461 24 H 5.859801 4.256266 1.084976 2.152457 3.393953 25 H 7.454194 5.958134 2.143579 1.083719 2.151213 26 H 7.354723 6.159181 3.388257 2.147886 1.083852 27 H 5.612501 4.797568 3.866824 3.392458 2.148585 28 H 3.212413 2.361459 3.394746 3.871271 3.399228 29 H 6.154005 5.885303 4.945686 5.275137 5.564469 30 H 8.017040 7.948713 7.130308 7.492814 7.921190 31 H 8.363340 8.419132 8.214469 8.902673 9.537754 32 H 7.010098 7.065739 7.587833 8.595487 9.339750 33 H 4.763188 4.609039 5.559875 6.725331 7.423000 34 H 2.546120 4.019856 7.409184 8.135218 7.676929 35 H 2.547153 3.401606 6.915300 7.706252 7.338249 36 H 2.556668 3.265838 6.136394 6.708545 6.129757 37 H 3.204837 4.086997 6.704477 7.851777 8.156720 38 H 3.187727 3.434696 6.086233 7.385479 7.879903 39 H 3.717194 4.638598 7.725008 8.974998 9.326091 11 12 13 14 15 11 C 0.000000 12 C 1.390836 0.000000 13 C 6.200482 5.691944 0.000000 14 C 7.563753 7.079616 1.389019 0.000000 15 C 8.500820 7.845102 2.404995 1.389367 0.000000 16 C 8.277435 7.431023 2.775771 2.406469 1.390177 17 C 7.056312 6.126195 2.409621 2.783931 2.409979 18 C 5.544710 4.503732 7.526272 8.697633 9.053180 19 O 6.828825 5.505861 6.220377 7.116935 7.014872 20 C 4.576441 3.579560 3.281904 4.496131 4.992640 21 N 4.851531 3.821989 4.285602 5.416385 5.860293 22 C 7.448696 6.132324 5.672919 6.378278 6.049466 23 H 3.764080 3.114659 2.623999 3.996960 4.774129 24 H 3.867888 3.399657 5.233323 6.376413 6.907123 25 H 3.392584 3.872513 6.214479 7.338855 8.209501 26 H 2.146905 3.392093 6.940098 8.177551 9.247813 27 H 1.083828 2.144350 6.845308 8.194566 9.189170 28 H 2.160918 1.082728 6.013845 7.390202 8.087275 29 H 5.555208 5.258669 1.085830 2.147836 3.388951 30 H 8.014200 7.691840 2.145421 1.083851 2.149883 31 H 9.544118 8.919594 3.387253 2.146725 1.084005 32 H 9.188058 8.264120 3.859673 3.389227 2.148605 33 H 7.123865 6.044528 3.382995 3.866385 3.399353 34 H 6.358742 5.390273 7.837922 8.921498 9.248734 35 H 6.061372 5.004853 8.413905 9.593429 9.883695 36 H 4.775470 3.919760 7.513359 8.754442 9.268223 37 H 7.402998 6.176287 4.860109 5.474423 5.160293 38 H 7.224505 5.891365 5.490082 6.221617 5.854899 39 H 8.520425 7.192129 6.533855 7.092849 6.597416 16 17 18 19 20 16 C 0.000000 17 C 1.388685 0.000000 18 C 8.323103 7.092381 0.000000 19 O 5.985627 4.887343 3.195384 0.000000 20 C 4.493714 3.283185 4.251682 3.458475 0.000000 21 N 5.327605 4.176773 3.299762 2.918813 1.153882 22 C 4.902223 3.942381 4.544022 1.396046 3.563299 23 H 4.527985 3.382560 5.792310 5.205034 2.072884 24 H 6.438255 5.309988 7.123281 6.691611 4.737630 25 H 8.101883 7.101398 8.324381 8.597535 6.094828 26 H 9.241765 8.169869 7.689570 8.814087 6.223376 27 H 9.022227 7.820145 5.520534 7.243815 5.084041 28 H 7.597632 6.269706 3.451964 4.837955 3.381307 29 H 3.861576 3.393319 7.480018 6.636824 3.361389 30 H 3.390592 3.867758 9.472182 8.080053 5.299031 31 H 2.149472 3.392093 10.049265 7.920324 6.040334 32 H 1.083908 2.143222 8.853831 6.236389 5.296768 33 H 2.160242 1.082768 6.673983 4.204799 3.349950 34 H 8.563861 7.430693 1.093949 3.417417 4.645721 35 H 9.061312 7.803508 1.094438 3.570804 5.134489 36 H 8.658464 7.403834 1.094776 4.076708 4.313955 37 H 4.118586 3.260384 4.891895 2.074469 3.089919 38 H 4.615154 3.569066 5.023398 2.077297 3.638574 39 H 5.399748 4.641835 5.197218 2.044605 4.619414 21 22 23 24 25 21 N 0.000000 22 C 3.388175 0.000000 23 H 3.130380 5.136128 0.000000 24 H 5.599489 6.671610 3.176834 0.000000 25 H 6.887526 8.747242 4.276634 2.477163 0.000000 26 H 6.706686 9.278598 4.844165 4.288979 2.476817 27 H 5.164168 7.991947 4.543921 4.951705 4.288801 28 H 3.294906 5.657265 3.567171 4.284042 4.954900 29 H 4.321850 6.292537 2.396152 5.101068 5.672215 30 H 6.178198 7.395170 4.679858 7.044348 7.699529 31 H 6.862779 6.886104 5.836791 7.888858 9.135489 32 H 6.040089 5.003260 5.476510 7.147732 8.963063 33 H 4.117970 3.163018 3.701010 5.216917 7.270208 34 H 3.555882 4.736831 6.387546 8.037016 9.209645 35 H 4.264532 4.953549 6.565174 7.499848 8.769800 36 H 3.437263 5.350005 5.607794 6.895920 7.792254 37 H 3.009829 1.101580 4.729563 6.716579 8.661905 38 H 3.755373 1.099760 4.818698 5.931462 8.153036 39 H 4.378100 1.095873 6.200935 7.657613 9.796879 26 27 28 29 30 26 H 0.000000 27 H 2.474784 0.000000 28 H 4.296029 2.488120 0.000000 29 H 6.143863 6.126588 5.650873 0.000000 30 H 8.427399 8.580142 8.045503 2.470186 0.000000 31 H 10.212671 10.220741 9.164494 4.283668 2.476177 32 H 10.203362 9.952676 8.385172 4.945470 4.287069 33 H 8.393044 7.915771 6.107282 4.276205 4.950134 34 H 8.482626 6.244197 4.340081 7.812811 9.659566 35 H 8.191147 6.051151 3.978249 8.403065 10.409533 36 H 6.893551 4.605656 2.837725 7.310865 9.451541 37 H 9.151371 7.926326 5.759670 5.518676 6.459292 38 H 8.940929 7.891849 5.573820 6.148698 7.281602 39 H 10.366191 9.045217 6.678668 7.226283 8.107869 31 32 33 34 35 31 H 0.000000 32 H 2.476954 0.000000 33 H 4.297727 2.489092 0.000000 34 H 10.193763 9.065436 7.063077 0.000000 35 H 10.883884 9.523941 7.270795 1.763201 0.000000 36 H 10.288483 9.294279 7.097728 1.765986 1.762257 37 H 5.981093 4.307144 2.714676 4.977633 5.496943 38 H 6.719346 4.692829 2.614428 5.415982 5.353252 39 H 7.325307 5.297021 3.828081 5.259141 5.488162 36 37 38 39 36 H 0.000000 37 H 5.584748 0.000000 38 H 5.741609 1.774667 0.000000 39 H 6.108893 1.771842 1.777970 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2881053 0.2199815 0.1473370 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7905710134 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7594711174 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46505499 A.U. after 9 cycles Convg = 0.6647D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14807915D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024240 0.000006803 -0.000007158 2 16 0.000030713 0.000058675 0.000005410 3 7 0.000008958 -0.000012257 -0.000034812 4 6 -0.000006103 -0.000028156 -0.000041814 5 6 -0.000006392 -0.000032180 -0.000029764 6 13 -0.000131390 -0.000021919 0.000162126 7 8 -0.000037955 0.000020294 0.000072098 8 6 -0.000130713 0.000008514 0.000086930 9 6 -0.000080226 0.000003169 0.000076664 10 6 0.000102144 0.000030024 -0.000081757 11 6 0.000258096 0.000026956 -0.000179028 12 6 0.000204052 0.000029647 -0.000164386 13 6 0.000007929 0.000031462 0.000034945 14 6 0.000008884 0.000066969 0.000091640 15 6 -0.000000450 0.000040613 0.000070884 16 6 -0.000013357 -0.000028254 0.000003246 17 6 -0.000015991 -0.000057060 -0.000043072 18 6 -0.000144781 -0.000114068 0.000256669 19 8 -0.000000012 0.000058351 -0.000078145 20 6 -0.000056853 -0.000014097 -0.000035610 21 7 -0.000164940 0.000008012 -0.000004467 22 6 -0.000233776 -0.000018779 -0.000324501 23 1 0.000000279 -0.000001731 -0.000003467 24 1 -0.000016161 0.000002306 0.000028559 25 1 -0.000014793 0.000007037 0.000018537 26 1 0.000011408 0.000002235 -0.000008821 27 1 0.000027541 0.000000711 -0.000036296 28 1 0.000016674 -0.000001156 -0.000021720 29 1 0.000001213 0.000005232 0.000004014 30 1 0.000002586 0.000011865 0.000010799 31 1 0.000001002 0.000006529 0.000009203 32 1 -0.000001399 -0.000004079 -0.000000511 33 1 0.000005133 0.000000136 -0.000004795 34 1 -0.000017052 -0.000007704 0.000019203 35 1 -0.000006752 -0.000016478 0.000036318 36 1 -0.000028410 -0.000008018 0.000023363 37 1 0.000229581 0.000252248 -0.000370393 38 1 -0.000079979 0.000208638 0.000455862 39 1 0.000247054 -0.000520490 0.000004046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520490 RMS 0.000112026 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913003 -1.381671 -0.656466 2 16 0 1.094329 0.004251 -1.505029 3 7 0 -0.450250 -0.166580 -1.189412 4 6 0 -0.882677 -0.579205 0.133254 5 6 0 -2.393689 -0.722619 0.208457 6 13 0 1.308060 2.551809 0.388999 7 8 0 1.793663 1.198512 -0.701297 8 6 0 1.660772 -2.649934 -1.169949 9 6 0 2.192823 -3.760849 -0.530180 10 6 0 2.958145 -3.600952 0.620620 11 6 0 3.201560 -2.329729 1.125321 12 6 0 2.684293 -1.209632 0.483262 13 6 0 -2.958297 -1.620951 1.107698 14 6 0 -4.339129 -1.743221 1.195554 15 6 0 -5.156372 -0.965594 0.384537 16 6 0 -4.590552 -0.069454 -0.515110 17 6 0 -3.210357 0.053729 -0.606409 18 6 0 2.818084 3.193985 1.418230 19 8 0 0.123611 3.609288 -0.248503 20 6 0 -0.423381 0.463466 1.080104 21 7 0 0.083984 1.356138 1.606557 22 6 0 -1.144927 3.405984 -0.794814 23 1 0 -0.415067 -1.517614 0.470135 24 1 0 1.048246 -2.766300 -2.057872 25 1 0 2.008522 -4.751382 -0.929302 26 1 0 3.370186 -4.469985 1.120357 27 1 0 3.801035 -2.205001 2.019593 28 1 0 2.882089 -0.210337 0.850101 29 1 0 -2.319155 -2.233709 1.736228 30 1 0 -4.774922 -2.449184 1.892998 31 1 0 -6.234003 -1.062181 0.451206 32 1 0 -5.226419 0.534645 -1.151970 33 1 0 -2.750408 0.731399 -1.314656 34 1 0 2.499154 3.899656 2.190925 35 1 0 3.541476 3.712260 0.781175 36 1 0 3.351103 2.377450 1.915927 37 1 0 -1.837874 2.960587 -0.064621 38 1 0 -1.117587 2.741673 -1.669864 39 1 0 -1.569602 4.365334 -1.108488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819633 0.000000 3 N 2.710247 1.585724 0.000000 4 C 3.013873 2.633048 1.451446 0.000000 5 C 4.441851 3.953561 2.457676 1.519665 0.000000 6 Al 4.114756 3.181678 3.601760 3.829880 4.945445 7 O 2.583331 1.600411 2.671494 3.319570 4.695989 8 C 1.391322 2.734563 3.259424 3.529219 4.696084 9 C 2.398903 4.041410 4.509899 4.474561 5.550903 10 C 2.765588 4.581449 5.166070 4.911251 6.090715 11 C 2.394568 4.099588 4.834554 4.552968 5.893238 12 C 1.386890 2.820424 3.702857 3.639123 5.108679 13 C 5.186433 5.088359 3.698947 2.518526 1.390833 14 C 6.530685 6.314212 4.826721 3.798747 2.408469 15 C 7.157714 6.601690 5.026263 4.298478 2.778931 16 C 6.636122 5.770896 4.195976 3.798495 2.403410 17 C 5.320874 4.397760 2.829597 2.523055 1.390565 18 C 5.104915 4.657379 5.364252 5.439095 6.630680 19 O 5.317709 3.939219 3.933422 4.324561 5.031007 20 C 3.446577 3.032695 2.355501 1.481432 2.459406 21 N 3.995269 3.539825 3.228237 2.617367 3.523461 22 C 5.682580 4.134061 3.660806 4.100222 4.428467 23 H 2.589907 2.914725 2.140240 1.101254 2.148357 24 H 2.151498 2.825546 3.123821 3.648682 4.599978 25 H 3.382088 4.876807 5.208995 5.186050 6.074940 26 H 3.849437 5.664888 6.200811 5.848024 6.935169 27 H 3.376956 4.962863 5.703183 5.304587 6.622106 28 H 2.140302 2.964586 3.907174 3.850116 5.339286 29 H 4.935799 5.212109 4.040445 2.714844 2.150124 30 H 7.236552 7.212075 5.780512 4.662949 3.389539 31 H 8.228166 7.659542 6.078283 5.382477 3.862931 32 H 7.408720 6.352781 4.827516 4.664822 3.384647 33 H 5.161945 3.917523 2.472403 2.702322 2.135717 34 H 6.028566 5.550476 6.054745 5.977540 7.016802 35 H 5.537767 4.996458 5.904447 6.197548 7.431174 36 H 4.776643 4.735825 5.528608 5.463023 6.747482 37 H 5.768410 4.405964 3.601365 3.671741 3.734903 38 H 5.216648 3.523241 3.022269 3.786113 4.142203 39 H 6.735052 5.125702 4.668805 5.144148 5.319843 6 7 8 9 10 6 Al 0.000000 7 O 1.804430 0.000000 8 C 5.441770 3.879154 0.000000 9 C 6.440291 4.978340 1.387989 0.000000 10 C 6.374394 5.112567 2.407020 1.391267 0.000000 11 C 5.287431 4.215114 2.782952 2.409634 1.389238 12 C 4.006412 2.827642 2.419746 2.788783 2.410866 13 C 6.010845 5.814031 5.251884 5.813419 6.257949 14 C 7.140627 7.061372 6.512799 7.050913 7.551948 15 C 7.359417 7.359713 7.192140 7.915859 8.535000 16 C 6.517826 6.511575 6.794612 7.722746 8.410956 17 C 5.258073 5.134175 5.599578 6.614467 7.274112 18 C 1.936977 3.086056 6.495339 7.249618 6.843023 19 O 1.711020 2.967480 6.510745 7.660281 7.795994 20 C 2.799409 2.937511 4.370320 5.223253 5.307102 21 N 2.100105 2.876462 5.122876 5.932655 5.814259 22 C 2.854500 3.676545 6.684820 7.910379 8.242318 23 H 4.419950 3.691624 2.877695 3.582432 3.967556 24 H 5.859775 4.256252 1.084960 2.152447 3.393918 25 H 7.454204 5.958137 2.143577 1.083707 2.151169 26 H 7.354784 6.159197 3.388241 2.147866 1.083851 27 H 5.612576 4.797571 3.866765 3.392396 2.148550 28 H 3.212419 2.361432 3.394680 3.871227 3.399223 29 H 6.154096 5.885316 4.945596 5.275102 5.564514 30 H 8.017145 7.948733 7.130225 7.492778 7.921227 31 H 8.363463 8.419170 8.214413 8.902658 9.537801 32 H 7.010204 7.065790 7.587837 8.595525 9.339825 33 H 4.763139 4.609012 5.559934 6.725416 7.423081 34 H 2.546042 4.019805 7.409149 8.135206 7.676955 35 H 2.547272 3.401691 6.915305 7.706223 7.338196 36 H 2.556548 3.265788 6.136321 6.708484 6.129724 37 H 3.204649 4.086359 6.703747 7.851176 8.156295 38 H 3.187276 3.434363 6.085937 7.385153 7.879518 39 H 3.716488 4.637469 7.723541 8.973580 9.324807 11 12 13 14 15 11 C 0.000000 12 C 1.390835 0.000000 13 C 6.200525 5.691917 0.000000 14 C 7.563789 7.079585 1.389016 0.000000 15 C 8.500861 7.845083 2.404993 1.389367 0.000000 16 C 8.277491 7.431024 2.775772 2.406467 1.390174 17 C 7.056376 6.126203 2.409617 2.783923 2.409972 18 C 5.544751 4.503766 7.526394 8.697775 9.053318 19 O 6.828842 5.505866 6.220356 7.116931 7.014877 20 C 4.576481 3.579541 3.281974 4.496207 4.992718 21 N 4.851441 3.821855 4.285719 5.416537 5.860470 22 C 7.448306 6.131909 5.672560 6.377994 6.049236 23 H 3.764145 3.114652 2.623963 3.996923 4.774100 24 H 3.867826 3.399592 5.233073 6.376150 6.906894 25 H 3.392524 3.872466 6.214359 7.338714 8.209389 26 H 2.146895 3.392085 6.940234 8.177679 9.247939 27 H 1.083813 2.144339 6.845527 8.194788 9.189379 28 H 2.160932 1.082721 6.013841 7.390200 8.087275 29 H 5.555242 5.258626 1.085829 2.147837 3.388951 30 H 8.014228 7.691796 2.145412 1.083848 2.149884 31 H 9.544158 8.919572 3.387249 2.146723 1.084003 32 H 9.188119 8.264130 3.859673 3.389223 2.148599 33 H 7.123897 6.044508 3.382982 3.866385 3.399368 34 H 6.358782 5.390288 7.838000 8.921599 9.248825 35 H 6.061320 5.004851 8.414084 9.593640 9.883937 36 H 4.775453 3.919735 7.513252 8.754343 9.268129 37 H 7.402654 6.175831 4.860058 5.474497 5.160335 38 H 7.224071 5.890930 5.489586 6.221192 5.854586 39 H 8.519258 7.190934 6.532653 7.091779 6.596425 16 17 18 19 20 16 C 0.000000 17 C 1.388686 0.000000 18 C 8.323204 7.092424 0.000000 19 O 5.985612 4.887273 3.195413 0.000000 20 C 4.493777 3.283207 4.251724 3.458410 0.000000 21 N 5.327764 4.176862 3.299765 2.918819 1.153878 22 C 4.901963 3.941968 4.544003 1.396057 3.562915 23 H 4.527975 3.382561 5.792350 5.204973 2.072875 24 H 6.438101 5.309898 7.123244 6.691554 4.737507 25 H 8.101838 7.101412 8.324371 8.597510 6.094793 26 H 9.241904 8.170022 7.689602 8.814119 6.223481 27 H 9.022418 7.820318 5.520587 7.243871 5.084196 28 H 7.597632 6.269693 3.451996 4.837940 3.381278 29 H 3.861576 3.393312 7.480121 6.636782 3.361430 30 H 3.390589 3.867748 9.472301 8.080020 5.299078 31 H 2.149466 3.392085 10.049396 7.920320 6.040401 32 H 1.083907 2.143227 8.853929 6.236385 5.296829 33 H 2.160270 1.082775 6.673912 4.204630 3.349884 34 H 8.563900 7.430662 1.093958 3.417357 4.645700 35 H 9.061545 7.803685 1.094415 3.571085 5.134600 36 H 8.658358 7.403689 1.094779 4.076627 4.313776 37 H 4.118412 3.259918 4.891960 2.074138 3.089790 38 H 4.614908 3.568706 5.022989 2.076919 3.637922 39 H 5.398664 4.640484 5.196937 2.044052 4.618261 21 22 23 24 25 21 N 0.000000 22 C 3.388019 0.000000 23 H 3.130329 5.135622 0.000000 24 H 5.599316 6.671013 3.176684 0.000000 25 H 6.887396 8.746710 4.276618 2.477166 0.000000 26 H 6.706655 9.278201 4.844318 4.288949 2.476775 27 H 5.164182 7.991657 4.544099 4.951629 4.288722 28 H 3.294762 5.656887 3.567153 4.283951 4.954844 29 H 4.321909 6.292148 2.396108 5.100807 5.672082 30 H 6.178308 7.394876 4.679818 7.044091 7.699390 31 H 6.862949 6.885910 5.836762 7.888640 9.135383 32 H 6.040257 5.003072 5.476505 7.147610 8.963037 33 H 4.117956 3.162469 3.700994 5.216900 7.270268 34 H 3.555842 4.736842 6.387536 8.036938 9.209614 35 H 4.264601 4.953778 6.565255 7.499875 8.769773 36 H 3.436983 5.349793 5.607662 6.895824 7.792181 37 H 3.010088 1.100790 4.729126 6.715652 8.661230 38 H 3.754785 1.098985 4.818160 5.931202 8.152721 39 H 4.377337 1.095031 6.199523 7.656022 9.795386 26 27 28 29 30 26 H 0.000000 27 H 2.474754 0.000000 28 H 4.296031 2.488144 0.000000 29 H 6.144007 6.126813 5.650857 0.000000 30 H 8.427538 8.580366 8.045488 2.470182 0.000000 31 H 10.212803 10.220952 9.164490 4.283667 2.476179 32 H 10.203500 9.952859 8.385177 4.945469 4.287064 33 H 8.393173 7.915874 6.107214 4.276183 4.950132 34 H 8.482671 6.244284 4.340102 7.812875 9.659643 35 H 8.191063 6.051035 3.978230 8.403194 10.409708 36 H 6.893523 4.605653 2.837710 7.310739 9.451412 37 H 9.151036 7.926194 5.759299 5.518641 6.459422 38 H 8.940551 7.891421 5.573329 6.148143 7.281145 39 H 10.364947 9.044222 6.677604 7.225068 8.106827 31 32 33 34 35 31 H 0.000000 32 H 2.476944 0.000000 33 H 4.297747 2.489138 0.000000 34 H 10.193845 9.065469 7.062921 0.000000 35 H 10.884124 9.524194 7.270891 1.763221 0.000000 36 H 10.288378 9.294182 7.097506 1.765942 1.762278 37 H 5.981194 4.306943 2.713777 4.977866 5.497072 38 H 6.719074 4.692727 2.614093 5.415480 5.353177 39 H 7.324425 5.296072 3.826525 5.259064 5.488211 36 37 38 39 36 H 0.000000 37 H 5.584631 0.000000 38 H 5.741058 1.773004 0.000000 39 H 6.108364 1.770577 1.776439 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2881151 0.2199812 0.1473380 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.8143187769 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7832179296 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46505637 A.U. after 6 cycles Convg = 0.9313D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14810046D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017315 0.000013292 -0.000015998 2 16 0.000028390 0.000060554 0.000006160 3 7 0.000006955 -0.000014031 -0.000039645 4 6 -0.000004056 -0.000027400 -0.000041012 5 6 -0.000003048 -0.000029888 -0.000031656 6 13 -0.000136661 -0.000018251 0.000155111 7 8 -0.000036278 0.000015514 0.000069463 8 6 -0.000139112 -0.000002631 0.000090916 9 6 -0.000096808 0.000002964 0.000067367 10 6 0.000112648 0.000024480 -0.000074595 11 6 0.000270027 0.000039620 -0.000182816 12 6 0.000217133 0.000033720 -0.000155619 13 6 0.000007588 0.000031394 0.000039189 14 6 0.000007945 0.000070611 0.000094834 15 6 -0.000001203 0.000041535 0.000075769 16 6 -0.000010871 -0.000025016 0.000001472 17 6 -0.000010288 -0.000056833 -0.000047011 18 6 -0.000156243 -0.000120381 0.000283571 19 8 0.000030545 0.000040416 -0.000056017 20 6 -0.000057501 -0.000024204 -0.000034392 21 7 -0.000163298 0.000016857 -0.000001133 22 6 0.000102997 -0.000031774 -0.000217353 23 1 -0.000000029 -0.000001128 -0.000002550 24 1 -0.000018089 -0.000000536 0.000015571 25 1 -0.000013868 0.000000617 0.000010644 26 1 0.000009557 0.000001953 -0.000006743 27 1 0.000025776 0.000002904 -0.000022371 28 1 0.000020113 0.000001998 -0.000014925 29 1 0.000000777 0.000003543 0.000003156 30 1 0.000000925 0.000007639 0.000008958 31 1 -0.000000183 0.000004246 0.000007265 32 1 -0.000001383 -0.000002697 -0.000000603 33 1 -0.000001187 -0.000004786 -0.000005391 34 1 -0.000013550 -0.000005978 0.000013359 35 1 -0.000001786 -0.000013062 0.000028367 36 1 -0.000022104 -0.000007182 0.000020176 37 1 -0.000036974 0.000087378 0.000017902 38 1 0.000008412 -0.000086706 0.000058285 39 1 0.000057418 -0.000028753 -0.000117705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283571 RMS 0.000071114 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000466 Magnitude of corrector gradient = 0.0007807267 Magnitude of analytic gradient = 0.0007692156 Magnitude of difference = 0.0000620259 Angle between gradients (degrees)= 4.5074 Pt 35 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.912959 -1.381666 -0.656417 2 16 0 1.094304 0.004250 -1.505003 3 7 0 -0.450274 -0.166544 -1.189365 4 6 0 -0.882704 -0.579134 0.133312 5 6 0 -2.393716 -0.722551 0.208500 6 13 0 1.308141 2.551852 0.388967 7 8 0 1.793673 1.198535 -0.701333 8 6 0 1.660878 -2.649912 -1.170007 9 6 0 2.192920 -3.760834 -0.530243 10 6 0 2.958078 -3.600966 0.620660 11 6 0 3.201331 -2.329763 1.125476 12 6 0 2.684074 -1.209658 0.483425 13 6 0 -2.958327 -1.621000 1.107620 14 6 0 -4.339158 -1.743345 1.195395 15 6 0 -5.156399 -0.965676 0.384416 16 6 0 -4.590577 -0.069407 -0.515100 17 6 0 -3.210385 0.053852 -0.606313 18 6 0 2.818342 3.194164 1.417836 19 8 0 0.123558 3.609266 -0.248408 20 6 0 -0.423334 0.463512 1.080155 21 7 0 0.084165 1.356117 1.606591 22 6 0 -1.144955 3.405678 -0.794676 23 1 0 -0.415111 -1.517549 0.470201 24 1 0 1.048580 -2.766252 -2.058078 25 1 0 2.008804 -4.751342 -0.929495 26 1 0 3.370061 -4.470012 1.120422 27 1 0 3.800520 -2.205072 2.019929 28 1 0 2.881642 -0.210396 0.850454 29 1 0 -2.319189 -2.233833 1.736079 30 1 0 -4.774952 -2.449458 1.892680 31 1 0 -6.234027 -1.062368 0.450966 32 1 0 -5.226438 0.534735 -1.151926 33 1 0 -2.750446 0.731640 -1.314449 34 1 0 2.499696 3.899909 2.190560 35 1 0 3.541386 3.712464 0.780415 36 1 0 3.351713 2.377749 1.915296 37 1 0 -1.838560 2.962520 -0.063440 38 1 0 -1.117784 2.739172 -1.668271 39 1 0 -1.568811 4.364794 -1.110788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819630 0.000000 3 N 2.710244 1.585724 0.000000 4 C 3.013878 2.633054 1.451447 0.000000 5 C 4.441842 3.953557 2.457669 1.519664 0.000000 6 Al 4.114754 3.181686 3.601782 3.829914 4.945506 7 O 2.583347 1.600412 2.671500 3.319599 4.696019 8 C 1.391319 2.734557 3.259518 3.529387 4.696247 9 C 2.398903 4.041406 4.509970 4.474705 5.551048 10 C 2.765591 4.581449 5.166073 4.911272 6.090719 11 C 2.394564 4.099585 4.834483 4.552849 5.893091 12 C 1.386883 2.820423 3.702763 3.638963 5.108504 13 C 5.186380 5.088325 3.698907 2.518526 1.390832 14 C 6.530619 6.314170 4.826676 3.798747 2.408470 15 C 7.157667 6.601662 5.026231 4.298480 2.778933 16 C 6.636112 5.770893 4.195972 3.798497 2.403413 17 C 5.320891 4.397778 2.829617 2.523057 1.390565 18 C 5.104945 4.657343 5.364299 5.439258 6.630890 19 O 5.317690 3.939229 3.933373 4.324462 5.030912 20 C 3.446539 3.032687 2.355508 1.481433 2.459458 21 N 3.995141 3.539766 3.228234 2.617363 3.523552 22 C 5.682307 4.133831 3.660483 4.099837 4.428097 23 H 2.589912 2.914728 2.140236 1.101254 2.148345 24 H 2.151484 2.825537 3.124053 3.649046 4.600380 25 H 3.382082 4.876800 5.209124 5.186299 6.075227 26 H 3.849440 5.664887 6.200799 5.848019 6.935142 27 H 3.376938 4.962846 5.703017 5.304298 6.621759 28 H 2.140300 2.964595 3.906974 3.849748 5.338896 29 H 4.935717 5.212059 4.040389 2.714844 2.150122 30 H 7.236452 7.212011 5.780445 4.662948 3.389537 31 H 8.228100 7.659499 6.078238 5.382478 3.862933 32 H 7.408719 6.352784 4.827519 4.664822 3.384648 33 H 5.162016 3.917590 2.472483 2.702332 2.135720 34 H 6.028646 5.550538 6.054937 5.977854 7.017206 35 H 5.537727 4.996218 5.904243 6.197510 7.431143 36 H 4.776707 4.735804 5.528784 5.463416 6.747960 37 H 5.770395 4.408078 3.603621 3.673647 3.736562 38 H 5.214456 3.521334 3.019621 3.783137 4.139300 39 H 6.734313 5.124640 4.668011 5.144021 5.319969 6 7 8 9 10 6 Al 0.000000 7 O 1.804429 0.000000 8 C 5.441799 3.879154 0.000000 9 C 6.440325 4.978354 1.387989 0.000000 10 C 6.374414 5.112604 2.407015 1.391259 0.000000 11 C 5.287417 4.215165 2.782936 2.409619 1.389234 12 C 4.006379 2.827695 2.419731 2.788773 2.410865 13 C 6.010983 5.814086 5.251981 5.813504 6.257895 14 C 7.140800 7.061434 6.512867 7.050967 7.551870 15 C 7.359572 7.359766 7.192228 7.915932 8.534946 16 C 6.517915 6.511606 6.794749 7.722868 8.410949 17 C 5.258105 5.134192 5.599759 6.614629 7.274139 18 C 1.936967 3.085994 6.495374 7.249701 6.843158 19 O 1.711025 2.967499 6.510761 7.660291 7.795976 20 C 2.799448 2.937530 4.370422 5.223339 5.307078 21 N 2.100121 2.876415 5.122870 5.932630 5.814131 22 C 2.854419 3.676375 6.684590 7.910134 8.242034 23 H 4.419980 3.691657 2.877892 3.582602 3.967578 24 H 5.859832 4.256225 1.084949 2.152437 3.393902 25 H 7.454255 5.958135 2.143574 1.083701 2.151154 26 H 7.354803 6.159238 3.388235 2.147858 1.083851 27 H 5.612514 4.797629 3.866735 3.392366 2.148530 28 H 3.212303 2.361526 3.394667 3.871211 3.399208 29 H 6.154268 5.885386 4.945644 5.275137 5.564419 30 H 8.017374 7.948811 7.130228 7.492764 7.921097 31 H 8.363655 8.419230 8.214462 8.902692 9.537719 32 H 7.010267 7.065807 7.587980 8.595654 9.339829 33 H 4.763080 4.609004 5.560174 6.725635 7.423165 34 H 2.546134 4.019819 7.409264 8.135347 7.677098 35 H 2.547084 3.401458 6.915221 7.706255 7.338395 36 H 2.556595 3.265698 6.136399 6.708626 6.129933 37 H 3.205471 4.087991 6.705964 7.853293 8.158130 38 H 3.186288 3.432945 6.083704 7.382814 7.877132 39 H 3.716568 4.636718 7.722726 8.972930 9.324375 11 12 13 14 15 11 C 0.000000 12 C 1.390834 0.000000 13 C 6.200327 5.691706 0.000000 14 C 7.563580 7.079373 1.389016 0.000000 15 C 8.500679 7.844893 2.404993 1.389366 0.000000 16 C 8.277350 7.430867 2.775770 2.406465 1.390173 17 C 7.056261 6.126062 2.409612 2.783918 2.409969 18 C 5.544900 4.503865 7.526749 8.698177 9.053657 19 O 6.828785 5.505802 6.220331 7.116941 7.014878 20 C 4.576312 3.579326 3.282094 4.496351 4.992848 21 N 4.851175 3.821548 4.285903 5.416783 5.860712 22 C 7.447984 6.131585 5.672261 6.377754 6.049023 23 H 3.764004 3.114470 2.623919 3.996878 4.774069 24 H 3.867800 3.399568 5.233407 6.376453 6.907214 25 H 3.392503 3.872449 6.214601 7.338926 8.209614 26 H 2.146896 3.392087 6.940139 8.177554 9.247842 27 H 1.083799 2.144328 6.845105 8.194352 9.188982 28 H 2.160915 1.082713 6.013416 7.389781 8.086886 29 H 5.555014 5.258395 1.085828 2.147835 3.388949 30 H 8.013989 7.691566 2.145411 1.083845 2.149877 31 H 9.543963 8.919376 3.387251 2.146726 1.084002 32 H 9.187992 8.263988 3.859672 3.389222 2.148600 33 H 7.123838 6.044419 3.382979 3.866377 3.399357 34 H 6.358892 5.390360 7.838573 8.922253 9.249425 35 H 6.061618 5.005045 8.414225 9.593802 9.883991 36 H 4.775678 3.919884 7.513917 8.755065 9.268768 37 H 7.404206 6.177406 4.861473 5.475657 5.161332 38 H 7.221764 5.888733 5.486737 6.218585 5.852336 39 H 8.518933 7.190484 6.533133 7.092437 6.596994 16 17 18 19 20 16 C 0.000000 17 C 1.388684 0.000000 18 C 8.323414 7.092551 0.000000 19 O 5.985552 4.887151 3.195393 0.000000 20 C 4.493858 3.283238 4.251935 3.458315 0.000000 21 N 5.327937 4.176949 3.299964 2.918776 1.153878 22 C 4.901703 3.941601 4.543971 1.396060 3.562593 23 H 4.527963 3.382565 5.792536 5.204882 2.072852 24 H 6.438466 5.310310 7.123243 6.691622 4.737765 25 H 8.102103 7.101709 8.324445 8.597546 6.094973 26 H 9.241862 8.170020 7.689762 8.814092 6.223434 27 H 9.022081 7.820017 5.520773 7.243751 5.083843 28 H 7.597280 6.269353 3.452094 4.837803 3.380796 29 H 3.861574 3.393308 7.480552 6.636792 3.361573 30 H 3.390581 3.867739 9.472807 8.080087 5.299262 31 H 2.149460 3.392078 10.049790 7.920365 6.040558 32 H 1.083907 2.143225 8.854080 6.236309 5.296892 33 H 2.160258 1.082772 6.673890 4.204412 3.349846 34 H 8.564347 7.430995 1.093944 3.417465 4.646066 35 H 9.061442 7.803516 1.094411 3.570808 5.134641 36 H 8.658832 7.404063 1.094753 4.076669 4.314249 37 H 4.119487 3.261435 4.892297 2.074223 3.091231 38 H 4.612832 3.566186 5.022366 2.077018 3.635208 39 H 5.398894 4.640418 5.197252 2.044171 4.618696 21 22 23 24 25 21 N 0.000000 22 C 3.387848 0.000000 23 H 3.130274 5.135246 0.000000 24 H 5.599449 6.670870 3.177081 0.000000 25 H 6.887455 8.746505 4.276907 2.477158 0.000000 26 H 6.706508 9.277902 4.844311 4.288932 2.476758 27 H 5.163739 7.991260 4.543774 4.951589 4.288687 28 H 3.294174 5.656494 3.566766 4.283932 4.954822 29 H 4.322109 6.291870 2.396043 5.101075 5.672271 30 H 6.178615 7.394686 4.679756 7.044315 7.699526 31 H 6.863242 6.885761 5.836723 7.888909 9.135561 32 H 6.040413 5.002844 5.476499 7.147971 8.963304 33 H 4.117945 3.162001 3.701029 5.217358 7.270608 34 H 3.556218 4.737022 6.387847 8.037062 9.209771 35 H 4.264659 4.953465 6.565298 7.499659 8.769756 36 H 3.437426 5.349823 5.608084 6.895859 7.792316 37 H 3.011047 1.100992 4.730961 6.718108 8.663482 38 H 3.752632 1.099153 4.815235 5.929146 8.150408 39 H 4.378198 1.095210 6.199396 7.655058 9.794699 26 27 28 29 30 26 H 0.000000 27 H 2.474745 0.000000 28 H 4.296018 2.488120 0.000000 29 H 6.143867 6.126355 5.650422 0.000000 30 H 8.427352 8.579897 8.045065 2.470181 0.000000 31 H 10.212674 10.220545 9.164107 4.283667 2.476178 32 H 10.203473 9.952546 8.384850 4.945467 4.287059 33 H 8.393235 7.915649 6.106934 4.276182 4.950120 34 H 8.482825 6.244362 4.340089 7.813514 9.660420 35 H 8.191329 6.051510 3.978567 8.403457 10.409991 36 H 6.893765 4.605934 2.837842 7.311494 9.452256 37 H 9.152802 7.927398 5.760460 5.520086 6.460519 38 H 8.938115 7.889111 5.571295 6.145222 7.278540 39 H 10.364582 9.044017 6.677227 7.225621 8.107663 31 32 33 34 35 31 H 0.000000 32 H 2.476940 0.000000 33 H 4.297730 2.489121 0.000000 34 H 10.194523 9.065857 7.063074 0.000000 35 H 10.884220 9.524004 7.270552 1.763169 0.000000 36 H 10.289075 9.294581 7.097695 1.765977 1.762213 37 H 5.982011 4.307744 2.715398 4.977919 5.497120 38 H 6.717054 4.691183 2.611698 5.415169 5.352684 39 H 7.325121 5.296157 3.825905 5.260016 5.487832 36 37 38 39 36 H 0.000000 37 H 5.585364 0.000000 38 H 5.740120 1.773383 0.000000 39 H 6.108771 1.770897 1.776755 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2881185 0.2199825 0.1473375 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.8197190777 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7886166874 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46505661 A.U. after 6 cycles Convg = 0.9860D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14811060D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017474 0.000014441 -0.000018455 2 16 0.000028526 0.000057919 0.000005042 3 7 0.000009497 -0.000021912 -0.000037905 4 6 -0.000004019 -0.000028608 -0.000040690 5 6 -0.000002494 -0.000029016 -0.000031179 6 13 -0.000137928 -0.000022928 0.000161065 7 8 -0.000037807 0.000015837 0.000070265 8 6 -0.000129509 -0.000003233 0.000088170 9 6 -0.000092548 0.000005397 0.000060039 10 6 0.000110181 0.000022926 -0.000070758 11 6 0.000257417 0.000039290 -0.000179720 12 6 0.000211913 0.000030332 -0.000147246 13 6 0.000007266 0.000029848 0.000037731 14 6 0.000007720 0.000067996 0.000090098 15 6 -0.000000834 0.000039733 0.000073366 16 6 -0.000010350 -0.000022829 0.000002295 17 6 -0.000010094 -0.000054431 -0.000044092 18 6 -0.000156820 -0.000110941 0.000265919 19 8 0.000026708 0.000043711 -0.000060371 20 6 -0.000057764 -0.000023337 -0.000035089 21 7 -0.000164940 0.000017328 -0.000000768 22 6 0.000018121 -0.000034982 -0.000233062 23 1 0.000000494 -0.000002140 -0.000003220 24 1 -0.000025970 -0.000002195 0.000012343 25 1 -0.000018270 -0.000003122 0.000010386 26 1 0.000012010 0.000002412 -0.000007440 27 1 0.000036960 0.000005545 -0.000018588 28 1 0.000026418 0.000008005 -0.000017707 29 1 0.000001264 0.000004141 0.000004681 30 1 0.000000400 0.000008483 0.000013098 31 1 -0.000000904 0.000005418 0.000009714 32 1 -0.000001374 -0.000003375 -0.000000718 33 1 -0.000000359 -0.000004699 -0.000007038 34 1 -0.000018469 -0.000007462 0.000021534 35 1 0.000004610 -0.000008610 0.000024992 36 1 -0.000020315 -0.000017808 0.000031883 37 1 0.000034610 0.000132238 -0.000077088 38 1 -0.000015547 -0.000015176 0.000140465 39 1 0.000094726 -0.000134200 -0.000091950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265919 RMS 0.000071854 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001087 Magnitude of corrector gradient = 0.0007491041 Magnitude of analytic gradient = 0.0007772204 Magnitude of difference = 0.0002361225 Angle between gradients (degrees)= 17.6742 Pt 35 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.912978 -1.381673 -0.656426 2 16 0 1.094313 0.004235 -1.505008 3 7 0 -0.450259 -0.166597 -1.189363 4 6 0 -0.882693 -0.579156 0.133319 5 6 0 -2.393707 -0.722557 0.208504 6 13 0 1.308127 2.551847 0.388965 7 8 0 1.793663 1.198524 -0.701334 8 6 0 1.660981 -2.649911 -1.170078 9 6 0 2.192990 -3.760836 -0.530294 10 6 0 2.958022 -3.600980 0.620696 11 6 0 3.201193 -2.329782 1.125574 12 6 0 2.683978 -1.209673 0.483497 13 6 0 -2.958326 -1.621021 1.107606 14 6 0 -4.339158 -1.743370 1.195368 15 6 0 -5.156392 -0.965688 0.384394 16 6 0 -4.590563 -0.069395 -0.515096 17 6 0 -3.210369 0.053870 -0.606294 18 6 0 2.818427 3.194235 1.417650 19 8 0 0.123562 3.609282 -0.248414 20 6 0 -0.423329 0.463504 1.080149 21 7 0 0.084156 1.356120 1.606587 22 6 0 -1.145029 3.405818 -0.794545 23 1 0 -0.415107 -1.517569 0.470227 24 1 0 1.048770 -2.766246 -2.058214 25 1 0 2.008940 -4.751341 -0.929593 26 1 0 3.369973 -4.470029 1.120479 27 1 0 3.800289 -2.205098 2.020096 28 1 0 2.881491 -0.210406 0.850560 29 1 0 -2.319193 -2.233866 1.736059 30 1 0 -4.774959 -2.449496 1.892640 31 1 0 -6.234022 -1.062385 0.450932 32 1 0 -5.226420 0.534761 -1.151914 33 1 0 -2.750425 0.731689 -1.314400 34 1 0 2.499855 3.899892 2.190489 35 1 0 3.541271 3.712675 0.780102 36 1 0 3.352013 2.377858 1.914951 37 1 0 -1.838829 2.963635 -0.063071 38 1 0 -1.118215 2.738652 -1.667494 39 1 0 -1.568382 4.364738 -1.111495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819628 0.000000 3 N 2.710225 1.585724 0.000000 4 C 3.013885 2.633062 1.451444 0.000000 5 C 4.441854 3.953560 2.457664 1.519665 0.000000 6 Al 4.114762 3.181695 3.601802 3.829913 4.945490 7 O 2.583345 1.600409 2.671500 3.319589 4.696001 8 C 1.391319 2.734553 3.259534 3.529468 4.696347 9 C 2.398903 4.041401 4.509955 4.474740 5.551104 10 C 2.765589 4.581441 5.166012 4.911216 6.090667 11 C 2.394563 4.099578 4.834398 4.552734 5.892970 12 C 1.386885 2.820418 3.702689 3.638862 5.108404 13 C 5.186395 5.088329 3.698894 2.518525 1.390833 14 C 6.530633 6.314172 4.826664 3.798749 2.408472 15 C 7.157677 6.601659 5.026225 4.298482 2.778935 16 C 6.636120 5.770889 4.195974 3.798499 2.403412 17 C 5.320900 4.397777 2.829626 2.523059 1.390565 18 C 5.104955 4.657317 5.364328 5.439327 6.630960 19 O 5.317717 3.939258 3.933436 4.324499 5.030930 20 C 3.446549 3.032690 2.355512 1.481433 2.459451 21 N 3.995163 3.539779 3.228250 2.617367 3.523541 22 C 5.682478 4.134027 3.660701 4.099972 4.428181 23 H 2.589941 2.914754 2.140234 1.101255 2.148348 24 H 2.151490 2.825539 3.124127 3.649209 4.600579 25 H 3.382084 4.876796 5.209128 5.186371 6.075332 26 H 3.849437 5.664878 6.200732 5.847952 6.935074 27 H 3.376943 4.962844 5.702918 5.304143 6.621585 28 H 2.140301 2.964587 3.906886 3.849609 5.338750 29 H 4.935735 5.212066 4.040372 2.714843 2.150124 30 H 7.236468 7.212015 5.780432 4.662951 3.389542 31 H 8.228109 7.659496 6.078233 5.382481 3.862935 32 H 7.408726 6.352779 4.827526 4.664825 3.384648 33 H 5.162030 3.917593 2.472512 2.702338 2.135723 34 H 6.028622 5.550531 6.054990 5.977914 7.017283 35 H 5.537809 4.996185 5.904223 6.197548 7.431149 36 H 4.776701 4.735760 5.528860 5.463596 6.748173 37 H 5.771466 4.409145 3.604859 3.674797 3.737600 38 H 5.214160 3.521181 3.019146 3.782360 4.138383 39 H 6.734107 5.124333 4.667896 5.144106 5.320162 6 7 8 9 10 6 Al 0.000000 7 O 1.804433 0.000000 8 C 5.441820 3.879147 0.000000 9 C 6.440341 4.978350 1.387988 0.000000 10 C 6.374412 5.112605 2.407014 1.391260 0.000000 11 C 5.287399 4.215172 2.782939 2.409623 1.389236 12 C 4.006361 2.827702 2.419735 2.788776 2.410866 13 C 6.010982 5.814077 5.252091 5.813569 6.257834 14 C 7.140799 7.061424 6.512973 7.051031 7.551808 15 C 7.359557 7.359747 7.192327 7.915992 8.534888 16 C 6.517882 6.511577 6.794841 7.722924 8.410900 17 C 5.258064 5.134160 5.599852 6.614685 7.274097 18 C 1.936972 3.085952 6.495388 7.249736 6.843213 19 O 1.711028 2.967512 6.510808 7.660329 7.795986 20 C 2.799438 2.937514 4.370495 5.223381 5.307039 21 N 2.100112 2.876412 5.122942 5.932679 5.814114 22 C 2.854460 3.676513 6.684802 7.910318 8.242157 23 H 4.419987 3.691664 2.878010 3.582661 3.967523 24 H 5.859869 4.256217 1.084953 2.152439 3.393904 25 H 7.454279 5.958132 2.143575 1.083704 2.151159 26 H 7.354798 6.159241 3.388235 2.147858 1.083851 27 H 5.612484 4.797642 3.866743 3.392376 2.148539 28 H 3.212255 2.361531 3.394673 3.871220 3.399218 29 H 6.154280 5.885386 4.945757 5.275205 5.564353 30 H 8.017382 7.948807 7.130338 7.492832 7.921032 31 H 8.363643 8.419213 8.214559 8.902751 9.537659 32 H 7.010224 7.065774 7.588066 8.595708 9.339784 33 H 4.763012 4.608961 5.560265 6.725694 7.423138 34 H 2.546160 4.019794 7.409254 8.135330 7.677060 35 H 2.547045 3.401432 6.915287 7.706385 7.338606 36 H 2.556633 3.265613 6.136404 6.708660 6.129995 37 H 3.205814 4.088764 6.707163 7.854449 8.159135 38 H 3.186072 3.432854 6.083417 7.382455 7.876703 39 H 3.716486 4.636431 7.722533 8.972774 9.324242 11 12 13 14 15 11 C 0.000000 12 C 1.390834 0.000000 13 C 6.200189 5.691600 0.000000 14 C 7.563441 7.079268 1.389017 0.000000 15 C 8.500548 7.844791 2.404993 1.389366 0.000000 16 C 8.277234 7.430771 2.775770 2.406467 1.390175 17 C 7.056153 6.125970 2.409614 2.783922 2.409972 18 C 5.544960 4.503901 7.526865 8.698297 9.053746 19 O 6.828773 5.505793 6.220362 7.116970 7.014893 20 C 4.576207 3.579228 3.282105 4.496364 4.992850 21 N 4.851100 3.821479 4.285913 5.416793 5.860707 22 C 7.448061 6.131675 5.672331 6.377801 6.049049 23 H 3.763880 3.114370 2.623912 3.996873 4.774067 24 H 3.867807 3.399576 5.233620 6.376664 6.907415 25 H 3.392510 3.872455 6.214725 7.339053 8.209732 26 H 2.146897 3.392087 6.940056 8.177468 9.247763 27 H 1.083804 2.144332 6.844901 8.194143 9.188786 28 H 2.160925 1.082719 6.013266 7.389630 8.086737 29 H 5.554867 5.258288 1.085829 2.147835 3.388949 30 H 8.013845 7.691461 2.145414 1.083847 2.149880 31 H 9.543831 8.919275 3.387252 2.146726 1.084003 32 H 9.187884 8.263897 3.859672 3.389224 2.148602 33 H 7.123751 6.044341 3.382984 3.866384 3.399363 34 H 6.358834 5.390305 7.838678 8.922375 9.249539 35 H 6.061872 5.005241 8.414294 9.593854 9.883977 36 H 4.775745 3.919912 7.514202 8.755366 9.269027 37 H 7.405063 6.178270 4.862389 5.476423 5.161979 38 H 7.221325 5.888353 5.485794 6.217633 5.851432 39 H 8.518798 7.190315 6.533427 7.092799 6.597343 16 17 18 19 20 16 C 0.000000 17 C 1.388685 0.000000 18 C 8.323456 7.092575 0.000000 19 O 5.985546 4.887140 3.195361 0.000000 20 C 4.493843 3.283212 4.252032 3.458337 0.000000 21 N 5.327910 4.176912 3.300091 2.918788 1.153880 22 C 4.901724 3.941652 4.543959 1.396059 3.562659 23 H 4.527968 3.382574 5.792620 5.204922 2.072854 24 H 6.438656 5.310499 7.123247 6.691692 4.737899 25 H 8.102213 7.101814 8.324481 8.597597 6.095048 26 H 9.241797 8.169964 7.689827 8.814098 6.223385 27 H 9.021908 7.819859 5.520850 7.243720 5.083689 28 H 7.597136 6.269212 3.452122 4.837762 3.380636 29 H 3.861574 3.393310 7.480695 6.636835 3.361596 30 H 3.390586 3.867745 9.472952 8.080125 5.299282 31 H 2.149464 3.392083 10.049884 7.920381 6.040563 32 H 1.083907 2.143225 8.854096 6.236289 5.296873 33 H 2.160261 1.082774 6.673855 4.204364 3.349801 34 H 8.564430 7.431052 1.093947 3.417524 4.646140 35 H 9.061364 7.803435 1.094419 3.570612 5.134705 36 H 8.659024 7.404219 1.094757 4.076696 4.314493 37 H 4.120150 3.262352 4.892417 2.074173 3.092126 38 H 4.611979 3.565292 5.022232 2.076968 3.634378 39 H 5.399148 4.640574 5.197187 2.044089 4.618882 21 22 23 24 25 21 N 0.000000 22 C 3.387860 0.000000 23 H 3.130282 5.135385 0.000000 24 H 5.599567 6.671131 3.177286 0.000000 25 H 6.887531 8.746713 4.277006 2.477158 0.000000 26 H 6.706482 9.278013 4.844242 4.288934 2.476761 27 H 5.163614 7.991293 4.543606 4.951601 4.288700 28 H 3.294034 5.656528 3.566635 4.283941 4.954834 29 H 4.322135 6.291951 2.396029 5.101285 5.672399 30 H 6.178635 7.394732 4.679749 7.044530 7.699660 31 H 6.863240 6.885775 5.836722 7.889107 9.135680 32 H 6.040378 5.002842 5.476507 7.148149 8.963410 33 H 4.117879 3.162042 3.701049 5.217537 7.270711 34 H 3.556307 4.737058 6.387894 8.037072 9.209764 35 H 4.264748 4.953291 6.565394 7.499667 8.769872 36 H 3.437721 5.349903 5.608277 6.895852 7.792352 37 H 3.011600 1.100881 4.732080 6.719402 8.664700 38 H 3.751892 1.099031 4.814522 5.928944 8.150066 39 H 4.378428 1.095086 6.199470 7.654848 9.794550 26 27 28 29 30 26 H 0.000000 27 H 2.474751 0.000000 28 H 4.296028 2.488132 0.000000 29 H 6.143775 6.126138 5.650275 0.000000 30 H 8.427259 8.579677 8.044916 2.470182 0.000000 31 H 10.212592 10.220345 9.163958 4.283667 2.476179 32 H 10.203414 9.952384 8.384711 4.945467 4.287063 33 H 8.393198 7.915519 6.106805 4.276187 4.950129 34 H 8.482783 6.244283 4.340001 7.813624 9.660557 35 H 8.191571 6.051835 3.978799 8.403585 10.410080 36 H 6.893842 4.606028 2.837857 7.311811 9.452593 37 H 9.153784 7.928117 5.761135 5.521018 6.461242 38 H 8.937656 7.888641 5.570923 6.144302 7.277582 39 H 10.364466 9.043906 6.677048 7.225916 8.108067 31 32 33 34 35 31 H 0.000000 32 H 2.476944 0.000000 33 H 4.297737 2.489122 0.000000 34 H 10.194648 9.065930 7.063087 0.000000 35 H 10.884204 9.523876 7.270396 1.763176 0.000000 36 H 10.289348 9.294739 7.097770 1.765979 1.762224 37 H 5.982537 4.308222 2.716324 4.977880 5.497043 38 H 6.716181 4.690448 2.610878 5.415066 5.352593 39 H 7.325505 5.296375 3.825891 5.260203 5.487430 36 37 38 39 36 H 0.000000 37 H 5.585745 0.000000 38 H 5.739949 1.773153 0.000000 39 H 6.108793 1.770713 1.776497 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2881145 0.2199840 0.1473366 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.8167080185 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7856062752 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46505665 A.U. after 6 cycles Convg = 0.3945D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14813942D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017881 0.000013689 -0.000018071 2 16 0.000028999 0.000056863 0.000006281 3 7 0.000007826 -0.000019665 -0.000039407 4 6 -0.000003574 -0.000028927 -0.000040298 5 6 -0.000002900 -0.000030232 -0.000030208 6 13 -0.000139242 -0.000017963 0.000156205 7 8 -0.000038848 0.000015128 0.000070141 8 6 -0.000130991 -0.000002504 0.000086884 9 6 -0.000092709 0.000003856 0.000060410 10 6 0.000110650 0.000023911 -0.000070275 11 6 0.000259577 0.000039123 -0.000177718 12 6 0.000211916 0.000032948 -0.000147744 13 6 0.000007008 0.000029570 0.000036965 14 6 0.000007680 0.000067694 0.000090742 15 6 -0.000000770 0.000040438 0.000072814 16 6 -0.000010142 -0.000023219 0.000003184 17 6 -0.000010239 -0.000053680 -0.000043622 18 6 -0.000155159 -0.000111304 0.000268118 19 8 0.000033087 0.000039908 -0.000055481 20 6 -0.000055196 -0.000018988 -0.000031899 21 7 -0.000166818 0.000013292 -0.000003867 22 6 0.000064944 -0.000033289 -0.000210742 23 1 0.000000375 -0.000002064 -0.000003003 24 1 -0.000024322 -0.000001562 0.000014445 25 1 -0.000017684 -0.000001488 0.000011202 26 1 0.000012054 0.000002348 -0.000007448 27 1 0.000034825 0.000004693 -0.000021598 28 1 0.000025845 0.000003845 -0.000018134 29 1 0.000001220 0.000004277 0.000004334 30 1 0.000001125 0.000009547 0.000011891 31 1 -0.000000091 0.000005665 0.000009376 32 1 -0.000001428 -0.000003380 -0.000000591 33 1 -0.000001250 -0.000006395 -0.000006390 34 1 -0.000018146 -0.000008087 0.000019564 35 1 0.000001909 -0.000010820 0.000028318 36 1 -0.000021651 -0.000015933 0.000029845 37 1 -0.000001010 0.000107275 -0.000023048 38 1 -0.000000725 -0.000064293 0.000078519 39 1 0.000065974 -0.000060277 -0.000109694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268118 RMS 0.000069143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000215 Magnitude of corrector gradient = 0.0007461833 Magnitude of analytic gradient = 0.0007478955 Magnitude of difference = 0.0000912957 Angle between gradients (degrees)= 7.0053 Pt 35 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.912983 -1.381672 -0.656436 2 16 0 1.094313 0.004240 -1.505007 3 7 0 -0.450255 -0.166609 -1.189361 4 6 0 -0.882689 -0.579167 0.133318 5 6 0 -2.393703 -0.722565 0.208503 6 13 0 1.308108 2.551851 0.388970 7 8 0 1.793663 1.198525 -0.701319 8 6 0 1.660904 -2.649921 -1.170034 9 6 0 2.192932 -3.760841 -0.530258 10 6 0 2.958070 -3.600967 0.620668 11 6 0 3.201318 -2.329759 1.125493 12 6 0 2.684078 -1.209655 0.483426 13 6 0 -2.958323 -1.621004 1.107629 14 6 0 -4.339155 -1.743333 1.195410 15 6 0 -5.156387 -0.965664 0.384422 16 6 0 -4.590556 -0.069397 -0.515095 17 6 0 -3.210362 0.053858 -0.606304 18 6 0 2.818330 3.194168 1.417832 19 8 0 0.123544 3.609281 -0.248430 20 6 0 -0.423340 0.463506 1.080141 21 7 0 0.084129 1.356127 1.606584 22 6 0 -1.144994 3.405791 -0.794687 23 1 0 -0.415101 -1.517576 0.470238 24 1 0 1.048618 -2.766265 -2.058124 25 1 0 2.008822 -4.751354 -0.929517 26 1 0 3.370039 -4.470011 1.120445 27 1 0 3.800487 -2.205064 2.019971 28 1 0 2.881636 -0.210379 0.850447 29 1 0 -2.319189 -2.233842 1.736090 30 1 0 -4.774958 -2.449439 1.892703 31 1 0 -6.234017 -1.062350 0.450971 32 1 0 -5.226413 0.534751 -1.151920 33 1 0 -2.750408 0.731665 -1.314418 34 1 0 2.499683 3.899870 2.190603 35 1 0 3.541343 3.712528 0.780386 36 1 0 3.351762 2.377751 1.915259 37 1 0 -1.838467 2.962437 -0.063867 38 1 0 -1.117969 2.739747 -1.668286 39 1 0 -1.568823 4.364680 -1.110489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819627 0.000000 3 N 2.710218 1.585722 0.000000 4 C 3.013885 2.633061 1.451442 0.000000 5 C 4.441855 3.953557 2.457661 1.519664 0.000000 6 Al 4.114772 3.181694 3.601804 3.829912 4.945480 7 O 2.583344 1.600412 2.671506 3.319588 4.695997 8 C 1.391324 2.734556 3.259479 3.529393 4.696264 9 C 2.398903 4.041402 4.509918 4.474687 5.551046 10 C 2.765587 4.581440 5.166014 4.911233 6.090693 11 C 2.394567 4.099579 4.834435 4.552812 5.893064 12 C 1.386890 2.820418 3.702730 3.638945 5.108493 13 C 5.186407 5.088334 3.698896 2.518524 1.390834 14 C 6.530648 6.314178 4.826669 3.798747 2.408472 15 C 7.157683 6.601659 5.026227 4.298479 2.778933 16 C 6.636118 5.770883 4.195971 3.798498 2.403412 17 C 5.320894 4.397767 2.829620 2.523058 1.390566 18 C 5.104953 4.657345 5.364320 5.439262 6.630879 19 O 5.317722 3.939251 3.933439 4.324504 5.030925 20 C 3.446561 3.032686 2.355506 1.481432 2.459440 21 N 3.995185 3.539783 3.228250 2.617367 3.523527 22 C 5.682441 4.133957 3.660665 4.099987 4.428203 23 H 2.589949 2.914763 2.140237 1.101255 2.148351 24 H 2.151501 2.825548 3.124033 3.649077 4.600422 25 H 3.382088 4.876801 5.209076 5.186289 6.075233 26 H 3.849436 5.664878 6.200736 5.847972 6.935107 27 H 3.376951 4.962849 5.702975 5.304257 6.621723 28 H 2.140307 2.964582 3.906947 3.849730 5.338878 29 H 4.935752 5.212074 4.040375 2.714840 2.150124 30 H 7.236489 7.212025 5.780439 4.662950 3.389543 31 H 8.228118 7.659496 6.078235 5.382479 3.862934 32 H 7.408721 6.352771 4.827524 4.664825 3.384648 33 H 5.162010 3.917570 2.472497 2.702332 2.135722 34 H 6.028642 5.550543 6.054960 5.977845 7.017182 35 H 5.537768 4.996236 5.904275 6.197531 7.431141 36 H 4.776710 4.735805 5.528812 5.463447 6.747987 37 H 5.770251 4.407836 3.603442 3.673602 3.736537 38 H 5.215036 3.521910 3.020284 3.783692 4.139738 39 H 6.734219 5.124586 4.667976 5.143877 5.319796 6 7 8 9 10 6 Al 0.000000 7 O 1.804435 0.000000 8 C 5.441818 3.879156 0.000000 9 C 6.440339 4.978352 1.387988 0.000000 10 C 6.374420 5.112594 2.407020 1.391268 0.000000 11 C 5.287421 4.215154 2.782953 2.409637 1.389240 12 C 4.006388 2.827683 2.419748 2.788786 2.410867 13 C 6.010958 5.814069 5.252016 5.813519 6.257881 14 C 7.140765 7.061414 6.512905 7.050988 7.551862 15 C 7.359526 7.359737 7.192253 7.915942 8.534930 16 C 6.517861 6.511571 6.794763 7.722869 8.410927 17 C 5.258051 5.134155 5.599771 6.614627 7.274115 18 C 1.936982 3.085990 6.495387 7.249712 6.843161 19 O 1.711032 2.967516 6.510794 7.660319 7.795995 20 C 2.799431 2.937508 4.370445 5.223348 5.307069 21 N 2.100110 2.876414 5.122914 5.932664 5.814150 22 C 2.854464 3.676471 6.684728 7.910264 8.242149 23 H 4.419987 3.691664 2.877932 3.582606 3.967547 24 H 5.859860 4.256239 1.084958 2.152443 3.393915 25 H 7.454275 5.958140 2.143576 1.083707 2.151171 26 H 7.354806 6.159228 3.388239 2.147864 1.083851 27 H 5.612518 4.797623 3.866762 3.392394 2.148548 28 H 3.212299 2.361499 3.394686 3.871232 3.399224 29 H 6.154256 5.885376 4.945687 5.275158 5.564410 30 H 8.017343 7.948796 7.130278 7.492796 7.921098 31 H 8.363608 8.419202 8.214488 8.902704 9.537706 32 H 7.010207 7.065769 7.587990 8.595653 9.339807 33 H 4.762999 4.608951 5.560184 6.725632 7.423138 34 H 2.546151 4.019819 7.409264 8.135334 7.677067 35 H 2.547099 3.401477 6.915268 7.706311 7.338455 36 H 2.556636 3.265690 6.136409 6.708632 6.129929 37 H 3.205398 4.087799 6.705801 7.853163 8.158040 38 H 3.186448 3.433363 6.084316 7.383414 7.877693 39 H 3.716377 4.636623 7.722649 8.972824 9.324226 11 12 13 14 15 11 C 0.000000 12 C 1.390834 0.000000 13 C 6.200309 5.691707 0.000000 14 C 7.563565 7.079374 1.389017 0.000000 15 C 8.500657 7.844885 2.404992 1.389366 0.000000 16 C 8.277323 7.430851 2.775771 2.406469 1.390176 17 C 7.056230 6.126042 2.409617 2.783926 2.409975 18 C 5.544899 4.503864 7.526741 8.698160 9.053632 19 O 6.828803 5.505824 6.220345 7.116941 7.014863 20 C 4.576301 3.579327 3.282084 4.496336 4.992823 21 N 4.851193 3.821577 4.285882 5.416749 5.860666 22 C 7.448090 6.131697 5.672358 6.377824 6.049066 23 H 3.763973 3.114466 2.623917 3.996879 4.774072 24 H 3.867826 3.399594 5.233468 6.376517 6.907263 25 H 3.392527 3.872468 6.214626 7.338959 8.209635 26 H 2.146898 3.392088 6.940112 8.177534 9.247816 27 H 1.083809 2.144336 6.845071 8.194320 9.188946 28 H 2.160930 1.082722 6.013412 7.389775 8.086868 29 H 5.555000 5.258404 1.085829 2.147835 3.388948 30 H 8.013982 7.691576 2.145415 1.083848 2.149880 31 H 9.543943 8.919371 3.387251 2.146725 1.084003 32 H 9.187964 8.263969 3.859673 3.389226 2.148603 33 H 7.123800 6.044387 3.382986 3.866390 3.399370 34 H 6.358854 5.390334 7.838540 8.922211 9.249385 35 H 6.061678 5.005094 8.414232 9.593795 9.883965 36 H 4.775669 3.919876 7.513952 8.755097 9.268790 37 H 7.404144 6.177321 4.861524 5.475719 5.161350 38 H 7.222280 5.889244 5.487145 6.218907 5.852563 39 H 8.518766 7.190337 6.532930 7.092231 6.596813 16 17 18 19 20 16 C 0.000000 17 C 1.388686 0.000000 18 C 8.323380 7.092517 0.000000 19 O 5.985527 4.887130 3.195406 0.000000 20 C 4.493824 3.283199 4.251938 3.458336 0.000000 21 N 5.327882 4.176895 3.299981 2.918790 1.153880 22 C 4.901735 3.941661 4.544002 1.396063 3.562696 23 H 4.527972 3.382577 5.792541 5.204929 2.072856 24 H 6.438503 5.310347 7.123265 6.691662 4.737804 25 H 8.102114 7.101718 8.324462 8.597580 6.094990 26 H 9.241832 8.169989 7.689764 8.814109 6.223419 27 H 9.022042 7.819978 5.520771 7.243767 5.083824 28 H 7.597252 6.269320 3.452082 4.837810 3.380791 29 H 3.861575 3.393312 7.480553 6.636818 3.361577 30 H 3.390589 3.867750 9.472794 8.080090 5.299253 31 H 2.149465 3.392085 10.049763 7.920346 6.040534 32 H 1.083907 2.143226 8.854039 6.236271 5.296856 33 H 2.160269 1.082776 6.673826 4.204355 3.349786 34 H 8.564308 7.430956 1.093950 3.417508 4.646051 35 H 9.061402 7.803479 1.094432 3.570780 5.134657 36 H 8.658843 7.404068 1.094769 4.076715 4.314296 37 H 4.119420 3.261313 4.892330 2.074117 3.091277 38 H 4.613025 3.566498 5.022456 2.076881 3.635606 39 H 5.398742 4.640263 5.197078 2.043986 4.618458 21 22 23 24 25 21 N 0.000000 22 C 3.387915 0.000000 23 H 3.130284 5.135398 0.000000 24 H 5.599503 6.671018 3.177154 0.000000 25 H 6.887494 8.746642 4.276919 2.477160 0.000000 26 H 6.706521 9.278012 4.844268 4.288944 2.476774 27 H 5.163747 7.991356 4.543732 4.951625 4.288722 28 H 3.294196 5.656580 3.566762 4.283958 4.954849 29 H 4.322104 6.291981 2.396033 5.101143 5.672302 30 H 6.178586 7.394756 4.679757 7.044391 7.699572 31 H 6.863195 6.885790 5.836727 7.888958 9.135584 32 H 6.040353 5.002846 5.476510 7.148002 8.963314 33 H 4.117864 3.162029 3.701046 5.217396 7.270621 34 H 3.556206 4.737060 6.387827 8.037078 9.209765 35 H 4.264686 4.953452 6.565334 7.499705 8.769816 36 H 3.437501 5.349905 5.608111 6.895879 7.792328 37 H 3.011148 1.100712 4.730936 6.717913 8.663346 38 H 3.752894 1.098872 4.815817 5.929776 8.151024 39 H 4.377914 1.094912 6.199250 7.655024 9.794610 26 27 28 29 30 26 H 0.000000 27 H 2.474756 0.000000 28 H 4.296033 2.488140 0.000000 29 H 6.143841 6.126325 5.650429 0.000000 30 H 8.427340 8.579870 8.045067 2.470184 0.000000 31 H 10.212651 10.220510 9.164091 4.283667 2.476179 32 H 10.203444 9.952508 8.384817 4.945469 4.287065 33 H 8.393204 7.915602 6.106882 4.276187 4.950136 34 H 8.482787 6.244311 4.340052 7.813483 9.660376 35 H 8.191394 6.051580 3.978608 8.403482 10.409992 36 H 6.893759 4.605922 2.837827 7.311537 9.452293 37 H 9.152727 7.927374 5.760391 5.520168 6.460615 38 H 8.938671 7.889588 5.571723 6.145672 7.278863 39 H 10.364420 9.043827 6.677052 7.225410 8.107446 31 32 33 34 35 31 H 0.000000 32 H 2.476944 0.000000 33 H 4.297745 2.489132 0.000000 34 H 10.194481 9.065817 7.063012 0.000000 35 H 10.884191 9.523949 7.270479 1.763197 0.000000 36 H 10.289100 9.294585 7.097668 1.765984 1.762245 37 H 5.982042 4.307632 2.715116 4.978048 5.497068 38 H 6.717226 4.691264 2.611986 5.415192 5.352707 39 H 7.324947 5.296040 3.825772 5.259847 5.487668 36 37 38 39 36 H 0.000000 37 H 5.585452 0.000000 38 H 5.740324 1.772814 0.000000 39 H 6.108616 1.770427 1.776180 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2881159 0.2199831 0.1473373 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.8183421212 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7872405413 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46505645 A.U. after 6 cycles Convg = 0.5437D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14812800D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019554 0.000012560 -0.000015943 2 16 0.000029542 0.000058087 0.000006963 3 7 0.000005915 -0.000014740 -0.000041558 4 6 -0.000003389 -0.000028095 -0.000039671 5 6 -0.000003219 -0.000030365 -0.000029397 6 13 -0.000139764 -0.000017487 0.000157820 7 8 -0.000038957 0.000015098 0.000069126 8 6 -0.000130204 -0.000000017 0.000086802 9 6 -0.000089539 0.000003976 0.000063862 10 6 0.000108665 0.000025207 -0.000072628 11 6 0.000258788 0.000036495 -0.000177515 12 6 0.000209650 0.000032585 -0.000150932 13 6 0.000007059 0.000029950 0.000036713 14 6 0.000007618 0.000067320 0.000089989 15 6 -0.000000643 0.000040807 0.000072226 16 6 -0.000009825 -0.000023071 0.000003864 17 6 -0.000010446 -0.000054298 -0.000043672 18 6 -0.000148107 -0.000111934 0.000264607 19 8 0.000037030 0.000036229 -0.000051735 20 6 -0.000054506 -0.000020252 -0.000030447 21 7 -0.000167817 0.000012972 -0.000003723 22 6 0.000138596 -0.000035984 -0.000191450 23 1 0.000000272 -0.000001796 -0.000003321 24 1 -0.000022643 -0.000000655 0.000017451 25 1 -0.000017041 0.000000234 0.000012746 26 1 0.000011866 0.000002322 -0.000007752 27 1 0.000033271 0.000003889 -0.000024670 28 1 0.000025589 0.000002039 -0.000018898 29 1 0.000001137 0.000004434 0.000004235 30 1 0.000001251 0.000009808 0.000011673 31 1 0.000000026 0.000005797 0.000009333 32 1 -0.000001491 -0.000003452 -0.000000565 33 1 -0.000002051 -0.000007966 -0.000006714 34 1 -0.000017135 -0.000008452 0.000017939 35 1 -0.000004250 -0.000014738 0.000033912 36 1 -0.000025328 -0.000010717 0.000025778 37 1 -0.000058006 0.000070402 0.000059671 38 1 0.000018541 -0.000129345 0.000000009 39 1 0.000029991 0.000043153 -0.000134131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264607 RMS 0.000069769 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000218 Magnitude of corrector gradient = 0.0007420763 Magnitude of analytic gradient = 0.0007546679 Magnitude of difference = 0.0001122535 Angle between gradients (degrees)= 8.5482 Pt 35 Step number 5 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.912974 -1.381677 -0.656424 2 16 0 1.094310 0.004230 -1.505009 3 7 0 -0.450261 -0.166591 -1.189351 4 6 0 -0.882690 -0.579149 0.133333 5 6 0 -2.393704 -0.722549 0.208516 6 13 0 1.308136 2.551850 0.388948 7 8 0 1.793672 1.198524 -0.701348 8 6 0 1.661002 -2.649913 -1.170093 9 6 0 2.193004 -3.760838 -0.530303 10 6 0 2.958001 -3.600984 0.620710 11 6 0 3.201147 -2.329788 1.125605 12 6 0 2.683940 -1.209679 0.483522 13 6 0 -2.958327 -1.621025 1.107603 14 6 0 -4.339159 -1.743379 1.195351 15 6 0 -5.156389 -0.965693 0.384378 16 6 0 -4.590555 -0.069386 -0.515096 17 6 0 -3.210362 0.053886 -0.606279 18 6 0 2.818443 3.194251 1.417618 19 8 0 0.123539 3.609271 -0.248394 20 6 0 -0.423314 0.463511 1.080159 21 7 0 0.084195 1.356116 1.606590 22 6 0 -1.145042 3.405806 -0.794548 23 1 0 -0.415105 -1.517562 0.470243 24 1 0 1.048840 -2.766244 -2.058262 25 1 0 2.008989 -4.751339 -0.929625 26 1 0 3.369936 -4.470034 1.120505 27 1 0 3.800181 -2.205110 2.020168 28 1 0 2.881410 -0.210419 0.850621 29 1 0 -2.319197 -2.233882 1.736048 30 1 0 -4.774964 -2.449527 1.892598 31 1 0 -6.234018 -1.062404 0.450893 32 1 0 -5.226408 0.534776 -1.151911 33 1 0 -2.750414 0.731717 -1.314370 34 1 0 2.499898 3.899934 2.190443 35 1 0 3.541259 3.712681 0.780025 36 1 0 3.352065 2.377893 1.914909 37 1 0 -1.838852 2.963565 -0.063086 38 1 0 -1.118180 2.738654 -1.667537 39 1 0 -1.568418 4.364747 -1.111469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819627 0.000000 3 N 2.710226 1.585723 0.000000 4 C 3.013885 2.633064 1.451445 0.000000 5 C 4.441852 3.953557 2.457660 1.519664 0.000000 6 Al 4.114761 3.181691 3.601792 3.829910 4.945489 7 O 2.583347 1.600410 2.671501 3.319597 4.696007 8 C 1.391319 2.734553 3.259553 3.529497 4.696374 9 C 2.398902 4.041401 4.509967 4.474757 5.551121 10 C 2.765588 4.581440 5.166006 4.911204 6.090651 11 C 2.394563 4.099577 4.834379 4.552698 5.892930 12 C 1.386884 2.820417 3.702668 3.638825 5.108365 13 C 5.186392 5.088326 3.698888 2.518527 1.390833 14 C 6.530626 6.314165 4.826655 3.798749 2.408472 15 C 7.157667 6.601649 5.026214 4.298481 2.778934 16 C 6.636111 5.770879 4.195963 3.798497 2.403412 17 C 5.320895 4.397770 2.829619 2.523057 1.390566 18 C 5.104962 4.657318 5.364324 5.439331 6.630967 19 O 5.317718 3.939263 3.933419 4.324474 5.030899 20 C 3.446546 3.032691 2.355511 1.481433 2.459458 21 N 3.995144 3.539770 3.228245 2.617365 3.523554 22 C 5.682476 4.134026 3.660685 4.099958 4.428161 23 H 2.589941 2.914756 2.140236 1.101255 2.148348 24 H 2.151489 2.825541 3.124180 3.649285 4.600661 25 H 3.382083 4.876797 5.209154 5.186411 6.075379 26 H 3.849437 5.664877 6.200722 5.847933 6.935049 27 H 3.376942 4.962841 5.702878 5.304071 6.621501 28 H 2.140303 2.964589 3.906845 3.849533 5.338670 29 H 4.935732 5.212065 4.040368 2.714846 2.150124 30 H 7.236459 7.212006 5.780421 4.662952 3.389541 31 H 8.228097 7.659481 6.078218 5.382480 3.862935 32 H 7.408716 6.352766 4.827515 4.664823 3.384648 33 H 5.162026 3.917586 2.472507 2.702334 2.135723 34 H 6.028643 5.550544 6.055003 5.977941 7.017315 35 H 5.537795 4.996153 5.904187 6.197527 7.431129 36 H 4.776725 4.735775 5.528880 5.463631 6.748213 37 H 5.771427 4.409109 3.604794 3.674731 3.737521 38 H 5.214151 3.521165 3.019143 3.782381 4.138413 39 H 6.734133 5.124364 4.667908 5.144110 5.320154 6 7 8 9 10 6 Al 0.000000 7 O 1.804434 0.000000 8 C 5.441825 3.879147 0.000000 9 C 6.440345 4.978352 1.387989 0.000000 10 C 6.374412 5.112609 2.407015 1.391260 0.000000 11 C 5.287395 4.215178 2.782940 2.409624 1.389236 12 C 4.006355 2.827708 2.419735 2.788776 2.410865 13 C 6.010994 5.814090 5.252115 5.813583 6.257814 14 C 7.140814 7.061436 6.512992 7.051041 7.551785 15 C 7.359565 7.359753 7.192342 7.915999 8.534866 16 C 6.517877 6.511577 6.794859 7.722935 8.410882 17 C 5.258053 5.134158 5.599875 6.614700 7.274082 18 C 1.936974 3.085953 6.495396 7.249747 6.843227 19 O 1.711027 2.967526 6.510814 7.660331 7.795979 20 C 2.799438 2.937522 4.370516 5.223392 5.307024 21 N 2.100110 2.876408 5.122944 5.932672 5.814083 22 C 2.854468 3.676523 6.684807 7.910320 8.242149 23 H 4.419986 3.691671 2.878044 3.582682 3.967510 24 H 5.859880 4.256216 1.084952 2.152438 3.393904 25 H 7.454288 5.958132 2.143575 1.083703 2.151158 26 H 7.354797 6.159245 3.388235 2.147858 1.083851 27 H 5.612471 4.797650 3.866743 3.392375 2.148538 28 H 3.212236 2.361547 3.394674 3.871218 3.399214 29 H 6.154303 5.885405 4.945778 5.275215 5.564330 30 H 8.017408 7.948824 7.130349 7.492833 7.921003 31 H 8.363657 8.419219 8.214567 8.902752 9.537633 32 H 7.010214 7.065769 7.588082 8.595718 9.339767 33 H 4.762983 4.608950 5.560290 6.725711 7.423128 34 H 2.546175 4.019804 7.409280 8.135359 7.677088 35 H 2.547020 3.401399 6.915268 7.706377 7.338615 36 H 2.556651 3.265624 6.136429 6.708689 6.130025 37 H 3.205835 4.088762 6.707129 7.854409 8.159086 38 H 3.186069 3.432842 6.083416 7.382455 7.876696 39 H 3.716505 4.636466 7.722567 8.972802 9.324258 11 12 13 14 15 11 C 0.000000 12 C 1.390834 0.000000 13 C 6.200144 5.691560 0.000000 14 C 7.563396 7.079228 1.389017 0.000000 15 C 8.500504 7.844751 2.404993 1.389366 0.000000 16 C 8.277193 7.430732 2.775771 2.406467 1.390175 17 C 7.056115 6.125933 2.409614 2.783921 2.409972 18 C 5.544975 4.503913 7.526889 8.698326 9.053765 19 O 6.828760 5.505782 6.220339 7.116948 7.014865 20 C 4.576166 3.579185 3.282123 4.496385 4.992868 21 N 4.851044 3.821421 4.285941 5.416830 5.860743 22 C 7.448046 6.131661 5.672320 6.377789 6.049030 23 H 3.763839 3.114329 2.623912 3.996871 4.774066 24 H 3.867807 3.399576 5.233700 6.376738 6.907484 25 H 3.392510 3.872454 6.214773 7.339097 8.209773 26 H 2.146897 3.392087 6.940024 8.177432 9.247729 27 H 1.083803 2.144331 6.844805 8.194046 9.188694 28 H 2.160920 1.082717 6.013183 7.389548 8.086657 29 H 5.554821 5.258250 1.085828 2.147835 3.388948 30 H 8.013798 7.691422 2.145414 1.083847 2.149878 31 H 9.543785 8.919234 3.387252 2.146726 1.084003 32 H 9.187844 8.263859 3.859673 3.389224 2.148603 33 H 7.123718 6.044306 3.382983 3.866383 3.399362 34 H 6.358857 5.390324 7.838733 8.922437 9.249590 35 H 6.061892 5.005251 8.414294 9.593857 9.883967 36 H 4.775776 3.919941 7.514262 8.755432 9.269082 37 H 7.405009 6.178219 4.862325 5.476360 5.161912 38 H 7.221311 5.888336 5.485831 6.217673 5.851467 39 H 8.518806 7.190325 6.533421 7.092787 6.597324 16 17 18 19 20 16 C 0.000000 17 C 1.388684 0.000000 18 C 8.323459 7.092569 0.000000 19 O 5.985510 4.887099 3.195363 0.000000 20 C 4.493853 3.283215 4.252036 3.458310 0.000000 21 N 5.327934 4.176923 3.300086 2.918771 1.153879 22 C 4.901695 3.941619 4.543968 1.396059 3.562656 23 H 4.527967 3.382574 5.792627 5.204901 2.072851 24 H 6.438725 5.310573 7.123254 6.691711 4.737957 25 H 8.102253 7.101857 8.324493 8.597605 6.095079 26 H 9.241769 8.169942 7.689843 8.814088 6.223362 27 H 9.021825 7.819782 5.520867 7.243693 5.083607 28 H 7.597060 6.269138 3.452134 4.837739 3.380542 29 H 3.861574 3.393310 7.480733 6.636822 3.361620 30 H 3.390585 3.867744 9.472997 8.080112 5.299312 31 H 2.149463 3.392081 10.049912 7.920359 6.040586 32 H 1.083907 2.143225 8.854091 6.236249 5.296879 33 H 2.160260 1.082774 6.673830 4.204311 3.349791 34 H 8.564459 7.431069 1.093945 3.417526 4.646170 35 H 9.061334 7.803397 1.094422 3.570595 5.134689 36 H 8.659060 7.404245 1.094756 4.076708 4.314528 37 H 4.120070 3.262258 4.892453 2.074188 3.092091 38 H 4.612006 3.565315 5.022226 2.076971 3.634411 39 H 5.399121 4.640551 5.197201 2.044104 4.618890 21 22 23 24 25 21 N 0.000000 22 C 3.387877 0.000000 23 H 3.130272 5.135373 0.000000 24 H 5.599601 6.671154 3.177370 0.000000 25 H 6.887542 8.746724 4.277053 2.477158 0.000000 26 H 6.706444 9.278001 4.844220 4.288933 2.476760 27 H 5.163519 7.991260 4.543526 4.951600 4.288698 28 H 3.293923 5.656499 3.566555 4.283942 4.954831 29 H 4.322167 6.291950 2.396027 5.101360 5.672443 30 H 6.178684 7.394729 4.679746 7.044593 7.699695 31 H 6.863285 6.885761 5.836719 7.889166 9.135713 32 H 6.040399 5.002806 5.476505 7.148212 8.963448 33 H 4.117874 3.161991 3.701049 5.217608 7.270753 34 H 3.556335 4.737078 6.387925 8.037100 9.209796 35 H 4.264728 4.953269 6.565381 7.499633 8.769858 36 H 3.437742 5.349928 5.608315 6.895874 7.792380 37 H 3.011614 1.100902 4.732018 6.719390 8.664671 38 H 3.751936 1.099056 4.814539 5.928958 8.150074 39 H 4.378451 1.095105 6.199476 7.654899 9.794587 26 27 28 29 30 26 H 0.000000 27 H 2.474750 0.000000 28 H 4.296023 2.488126 0.000000 29 H 6.143737 6.126038 5.650194 0.000000 30 H 8.427215 8.579576 8.044835 2.470183 0.000000 31 H 10.212553 10.220252 9.163879 4.283667 2.476179 32 H 10.203388 9.952305 8.384638 4.945467 4.287062 33 H 8.393182 7.915452 6.106737 4.276187 4.950127 34 H 8.482811 6.244300 4.340008 7.813695 9.660640 35 H 8.191588 6.051879 3.978832 8.403603 10.410101 36 H 6.893874 4.606061 2.837884 7.311886 9.452676 37 H 9.153729 7.928041 5.761068 5.520966 6.461194 38 H 8.937647 7.888615 5.570895 6.144342 7.277627 39 H 10.364478 9.043894 6.677043 7.225920 8.108063 31 32 33 34 35 31 H 0.000000 32 H 2.476943 0.000000 33 H 4.297735 2.489122 0.000000 34 H 10.194710 9.065948 7.063078 0.000000 35 H 10.884200 9.523836 7.270336 1.763172 0.000000 36 H 10.289411 9.294766 7.097773 1.765989 1.762219 37 H 5.982482 4.308143 2.716211 4.977944 5.497054 38 H 6.716218 4.690467 2.610883 5.415077 5.352538 39 H 7.325488 5.296339 3.825858 5.260215 5.487417 36 37 38 39 36 H 0.000000 37 H 5.585794 0.000000 38 H 5.739961 1.773194 0.000000 39 H 6.108822 1.770749 1.776543 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2881143 0.2199846 0.1473369 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.8173818583 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7862799529 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46505643 A.U. after 6 cycles Convg = 0.5354D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14813178D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017930 0.000014119 -0.000018060 2 16 0.000029026 0.000056722 0.000006000 3 7 0.000008229 -0.000019996 -0.000039401 4 6 -0.000003743 -0.000028717 -0.000040467 5 6 -0.000002924 -0.000029759 -0.000030300 6 13 -0.000138971 -0.000018982 0.000159033 7 8 -0.000039250 0.000015709 0.000070350 8 6 -0.000128581 -0.000002446 0.000086406 9 6 -0.000091186 0.000004657 0.000059555 10 6 0.000109946 0.000023373 -0.000070081 11 6 0.000256826 0.000038419 -0.000176968 12 6 0.000210276 0.000031639 -0.000146394 13 6 0.000007135 0.000029262 0.000036638 14 6 0.000007593 0.000067050 0.000089658 15 6 -0.000000804 0.000040041 0.000072345 16 6 -0.000010190 -0.000022762 0.000003308 17 6 -0.000010155 -0.000053519 -0.000043033 18 6 -0.000153222 -0.000109829 0.000263006 19 8 0.000032207 0.000041668 -0.000055956 20 6 -0.000055924 -0.000021163 -0.000032762 21 7 -0.000166804 0.000014793 -0.000002481 22 6 0.000058049 -0.000039165 -0.000216760 23 1 0.000000425 -0.000002154 -0.000003280 24 1 -0.000025591 -0.000001733 0.000014578 25 1 -0.000018501 -0.000001852 0.000011529 26 1 0.000012392 0.000002505 -0.000007735 27 1 0.000036637 0.000005056 -0.000021893 28 1 0.000026996 0.000005444 -0.000018932 29 1 0.000001259 0.000004467 0.000004625 30 1 0.000000999 0.000009763 0.000012758 31 1 -0.000000262 0.000005928 0.000009903 32 1 -0.000001417 -0.000003564 -0.000000600 33 1 -0.000001229 -0.000006527 -0.000006749 34 1 -0.000018832 -0.000008517 0.000020687 35 1 0.000001686 -0.000010983 0.000029511 36 1 -0.000022724 -0.000016233 0.000030634 37 1 0.000006779 0.000112828 -0.000032428 38 1 -0.000004464 -0.000053827 0.000090407 39 1 0.000070385 -0.000071714 -0.000106649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263006 RMS 0.000069132 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000764 Magnitude of corrector gradient = 0.0007438333 Magnitude of analytic gradient = 0.0007477745 Magnitude of difference = 0.0001187530 Angle between gradients (degrees)= 9.1278 Pt 35 Step number 6 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17061 NET REACTION COORDINATE UP TO THIS POINT = 5.98199 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 6 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913490 -1.381329 -0.656885 2 16 0 1.094606 0.004802 -1.504947 3 7 0 -0.450084 -0.167027 -1.190264 4 6 0 -0.882777 -0.579936 0.132260 5 6 0 -2.393780 -0.723374 0.207710 6 13 0 1.306463 2.551628 0.390814 7 8 0 1.792898 1.198816 -0.699943 8 6 0 1.657474 -2.649961 -1.167730 9 6 0 2.190535 -3.760736 -0.528597 10 6 0 2.960950 -3.600323 0.618786 11 6 0 3.208154 -2.328763 1.120797 12 6 0 2.689652 -1.208798 0.479466 13 6 0 -2.958133 -1.620220 1.108610 14 6 0 -4.338952 -1.741545 1.197809 15 6 0 -5.156402 -0.964583 0.386352 16 6 0 -4.590814 -0.070010 -0.515003 17 6 0 -3.210623 0.052421 -0.607460 18 6 0 2.814309 3.191209 1.424867 19 8 0 0.124252 3.610056 -0.249547 20 6 0 -0.424804 0.462963 1.079295 21 7 0 0.080321 1.356442 1.606502 22 6 0 -1.142397 3.404916 -0.800057 23 1 0 -0.414987 -1.518211 0.469215 24 1 0 1.041042 -2.766639 -2.052933 25 1 0 2.003206 -4.751571 -0.925598 26 1 0 3.373847 -4.469251 1.117999 27 1 0 3.811483 -2.203673 2.012448 28 1 0 2.889878 -0.209281 0.844402 29 1 0 -2.318808 -2.232416 1.737505 30 1 0 -4.774589 -2.446293 1.896581 31 1 0 -6.234034 -1.060459 0.454040 32 1 0 -5.226867 0.533642 -1.152101 33 1 0 -2.750866 0.729402 -1.316490 34 1 0 2.493901 3.897169 2.196689 35 1 0 3.540958 3.708372 0.790586 36 1 0 3.344014 2.373510 1.924253 37 1 0 -1.846215 2.990324 -0.060877 38 1 0 -1.116077 2.712499 -1.654308 39 1 0 -1.553309 4.359828 -1.147292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819654 0.000000 3 N 2.710260 1.585755 0.000000 4 C 3.013982 2.632947 1.451478 0.000000 5 C 4.442184 3.953766 2.458008 1.519670 0.000000 6 Al 4.115132 3.181998 3.602270 3.829662 4.944791 7 O 2.583320 1.600409 2.671500 3.318999 4.695414 8 C 1.391378 2.734649 3.256880 3.525316 4.692145 9 C 2.398914 4.041485 4.508372 4.472077 5.548302 10 C 2.765581 4.581529 5.166753 4.912604 6.092532 11 C 2.394564 4.099652 4.837026 4.557556 5.898531 12 C 1.386898 2.820442 3.705567 3.643936 5.113782 13 C 5.187172 5.088819 3.699581 2.518443 1.390845 14 C 6.531667 6.314916 4.827555 3.798667 2.408457 15 C 7.158589 6.602411 5.027051 4.298417 2.778881 16 C 6.636691 5.771446 4.196550 3.798489 2.403364 17 C 5.321148 4.398039 2.829910 2.523079 1.390537 18 C 5.104240 4.657722 5.364040 5.436985 6.627942 19 O 5.318009 3.938968 3.934611 4.326189 5.032711 20 C 3.447224 3.032627 2.355510 1.481301 2.458439 21 N 3.997352 3.540737 3.228651 2.617347 3.521850 22 C 5.680413 4.130596 3.659281 4.100691 4.429936 23 H 2.590104 2.914748 2.140280 1.101239 2.148435 24 H 2.151558 2.825605 3.118595 3.641129 4.591670 25 H 3.382128 4.876914 5.206412 5.181747 6.069946 26 H 3.849431 5.664975 6.201585 5.849556 6.937272 27 H 3.376976 4.962948 5.706685 5.311093 6.629755 28 H 2.140301 2.964502 3.911138 3.857130 5.346654 29 H 4.936578 5.212489 4.041014 2.714717 2.150140 30 H 7.237731 7.212885 5.781437 4.662866 3.389541 31 H 8.229172 7.660377 6.079147 5.382416 3.862882 32 H 7.409255 6.353361 4.828048 4.664844 3.384607 33 H 5.162024 3.917681 2.472472 2.702407 2.135709 34 H 6.028458 5.550734 6.054436 5.975641 7.013906 35 H 5.536143 4.997053 5.905159 6.196161 7.429753 36 H 4.775718 4.736035 5.527181 5.458923 6.742365 37 H 5.796720 4.432506 3.632294 3.703008 3.763445 38 H 5.189659 3.498721 2.991747 3.753183 4.111551 39 H 6.724587 5.109366 4.659545 5.146662 5.327416 6 7 8 9 10 6 Al 0.000000 7 O 1.804570 0.000000 8 C 5.441397 3.879464 0.000000 9 C 6.439941 4.978416 1.387972 0.000000 10 C 6.374621 5.112252 2.407047 1.391316 0.000000 11 C 5.288434 4.214482 2.783008 2.409688 1.389240 12 C 4.007727 2.826973 2.419834 2.788852 2.410893 13 C 6.008854 5.812928 5.248421 5.811286 6.260693 14 C 7.138157 7.060224 6.509848 7.049242 7.555057 15 C 7.357471 7.358880 7.189199 7.914107 8.537714 16 C 6.517006 6.511214 6.791414 7.720644 8.412950 17 C 5.258008 5.134004 5.595993 6.612026 7.275612 18 C 1.936990 3.086702 6.494543 7.248079 6.840772 19 O 1.711126 2.966702 6.510118 7.660024 7.796821 20 C 2.798895 2.936898 4.367528 5.221585 5.309020 21 N 2.099950 2.877057 5.122015 5.932720 5.817485 22 C 2.853627 3.673263 6.681018 7.907509 8.241598 23 H 4.419630 3.691059 2.873245 3.579566 3.969195 24 H 5.858866 4.256841 1.084982 2.152478 3.393988 25 H 7.453530 5.958377 2.143578 1.083724 2.151225 26 H 7.354973 6.158839 3.388261 2.147906 1.083852 27 H 5.614064 4.796736 3.866841 3.392466 2.148565 28 H 3.214898 2.360318 3.394762 3.871309 3.399282 29 H 6.151686 5.883930 4.942222 5.273060 5.567634 30 H 8.014097 7.947367 7.127617 7.491476 7.924841 31 H 8.361236 8.418292 8.211733 8.901148 9.540743 32 H 7.009797 7.065693 7.584836 8.593504 9.341630 33 H 4.764169 4.609368 5.556590 6.723062 7.424059 34 H 2.545913 4.020323 7.408363 8.134047 7.675956 35 H 2.547714 3.402244 6.914544 7.703990 7.333686 36 H 2.556321 3.266844 6.135147 6.706412 6.126798 37 H 3.214942 4.106221 6.731551 7.879779 8.185805 38 H 3.174445 3.415287 6.056840 7.355520 7.851167 39 H 3.716672 4.624848 7.710167 8.963409 9.319955 11 12 13 14 15 11 C 0.000000 12 C 1.390854 0.000000 13 C 6.206874 5.697593 0.000000 14 C 7.570308 7.085274 1.389005 0.000000 15 C 8.506833 7.850407 2.404975 1.389373 0.000000 16 C 8.282615 7.435791 2.775774 2.406489 1.390177 17 C 7.060992 6.130687 2.409643 2.783961 2.409983 18 C 5.542352 4.502153 7.521366 8.692109 9.048832 19 O 6.830657 5.507639 6.221051 7.117209 7.015483 20 C 4.581904 3.585306 3.279980 4.493824 4.990599 21 N 4.857982 3.828744 4.282595 5.412441 5.856551 22 C 7.449299 6.132547 5.673791 6.379302 6.050812 23 H 3.769443 3.120036 2.624276 3.997278 4.774348 24 H 3.867903 3.399680 5.225230 6.368867 6.899698 25 H 3.392585 3.872552 6.209529 7.334308 8.205028 26 H 2.146893 3.392109 6.943417 8.181321 9.251117 27 H 1.083833 2.144369 6.854564 8.204071 9.197962 28 H 2.160995 1.082729 6.021610 7.397885 8.094623 29 H 5.562097 5.264516 1.085831 2.147837 3.388946 30 H 8.021212 7.697695 2.145415 1.083851 2.149892 31 H 9.550292 8.924955 3.387229 2.146721 1.084004 32 H 9.192879 8.268579 3.859676 3.389241 2.148600 33 H 7.127599 6.048249 3.383015 3.866432 3.399391 34 H 6.358454 5.390554 7.832635 8.915197 9.243435 35 H 6.055312 5.000008 8.410305 9.589599 9.881498 36 H 4.772355 3.917720 7.505479 8.745820 9.260944 37 H 7.432072 6.204731 4.884791 5.494417 5.176741 38 H 7.198229 5.866271 5.458877 6.193545 5.831762 39 H 8.517806 7.187395 6.543974 7.105354 6.609364 16 17 18 19 20 16 C 0.000000 17 C 1.388692 0.000000 18 C 8.320727 7.090991 0.000000 19 O 5.987086 4.889403 3.196170 0.000000 20 C 4.492381 3.282450 4.249070 3.459982 0.000000 21 N 5.324946 4.175214 3.297583 2.919867 1.153864 22 C 4.903870 3.943840 4.544390 1.396260 3.563985 23 H 4.528080 3.382558 5.789668 5.206392 2.073004 24 H 6.430773 5.302183 7.122887 6.689913 4.731795 25 H 8.097327 7.096729 8.322880 8.596762 6.091486 26 H 9.244233 8.171779 7.686995 8.815059 6.225591 27 H 9.029902 7.827123 5.517640 7.246499 5.091940 28 H 7.604481 6.276345 3.450504 4.840738 3.390311 29 H 3.861580 3.393328 7.474111 6.637122 3.359399 30 H 3.390609 3.867788 9.465480 8.079844 5.296448 31 H 2.149466 3.392094 10.044486 7.920640 6.038122 32 H 1.083907 2.143234 8.852341 6.238061 5.295653 33 H 2.160289 1.082775 6.674332 4.207474 3.349827 34 H 8.560664 7.428791 1.093961 3.417856 4.643402 35 H 9.061261 7.804124 1.094436 3.572873 5.132573 36 H 8.653453 7.400020 1.094808 4.076926 4.309076 37 H 4.135783 3.285063 4.895740 2.074223 3.115759 38 H 4.595015 3.543871 5.015817 2.077830 3.607056 39 H 5.408298 4.646704 5.201708 2.045071 4.627825 21 22 23 24 25 21 N 0.000000 22 C 3.388629 0.000000 23 H 3.130876 5.135889 0.000000 24 H 5.595913 6.665223 3.168568 0.000000 25 H 6.885989 8.742932 4.271741 2.477216 0.000000 26 H 6.710042 9.277818 4.846114 4.289018 2.476823 27 H 5.173083 7.994210 4.551316 4.951727 4.288796 28 H 3.305435 5.659144 3.574380 4.284019 4.954946 29 H 4.318898 6.293066 2.396494 5.093271 5.667280 30 H 6.173742 7.396034 4.680261 7.037247 7.695291 31 H 6.858619 6.887460 5.837044 7.881795 9.131256 32 H 6.037643 5.005102 5.476583 7.140731 8.958724 33 H 4.117363 3.164214 3.700924 5.209916 7.266022 34 H 3.553728 4.737664 6.385306 8.035946 9.208158 35 H 4.263016 4.955406 6.562770 7.500730 8.768159 36 H 3.433233 5.349164 5.602920 6.895130 7.790135 37 H 3.026757 1.101650 4.759863 6.741451 8.689230 38 H 3.728691 1.099945 4.785372 5.901950 8.122394 39 H 4.390040 1.096028 6.201630 7.637890 9.783432 26 27 28 29 30 26 H 0.000000 27 H 2.474754 0.000000 28 H 4.296094 2.488230 0.000000 29 H 6.147645 6.136521 5.658721 0.000000 30 H 8.431819 8.590281 8.053283 2.470204 0.000000 31 H 10.216266 10.229760 9.171841 4.283662 2.476175 32 H 10.205615 9.959872 8.391634 4.945474 4.287078 33 H 8.394334 7.921439 6.112984 4.276204 4.950184 34 H 8.481443 6.244217 4.341476 7.806717 9.651970 35 H 8.185881 6.043047 3.971751 8.398004 10.404396 36 H 6.890161 4.601838 2.836041 7.301848 9.441557 37 H 9.180635 7.955239 5.786845 5.543874 6.477949 38 H 8.911938 7.867318 5.552299 6.115810 7.253044 39 H 10.361517 9.046795 6.677238 7.236416 8.121889 31 32 33 34 35 31 H 0.000000 32 H 2.476940 0.000000 33 H 4.297771 2.489162 0.000000 34 H 10.187824 9.063000 7.062914 0.000000 35 H 10.881429 9.525109 7.273313 1.763264 0.000000 36 H 10.280695 9.290268 7.095990 1.765914 1.762341 37 H 5.993909 4.319128 2.739840 4.975497 5.501110 38 H 6.698793 4.679554 2.592167 5.409765 5.353246 39 H 7.338457 5.304220 3.826586 5.270311 5.489201 36 37 38 39 36 H 0.000000 37 H 5.591035 0.000000 38 H 5.728300 1.774629 0.000000 39 H 6.112579 1.772465 1.778181 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2881769 0.2199166 0.1473460 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7921426332 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7610444158 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46510154 A.U. after 9 cycles Convg = 0.6725D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14832076D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025907 0.000009073 -0.000001965 2 16 0.000017542 0.000049102 0.000015247 3 7 0.000018335 -0.000060689 -0.000027324 4 6 -0.000005765 -0.000026983 -0.000037576 5 6 -0.000008054 -0.000027220 -0.000024450 6 13 -0.000120452 -0.000009104 0.000162585 7 8 -0.000045356 0.000025445 0.000073014 8 6 -0.000129549 0.000013231 0.000087232 9 6 -0.000075452 0.000003965 0.000077578 10 6 0.000102447 0.000032101 -0.000083621 11 6 0.000255527 0.000025612 -0.000175119 12 6 0.000196395 0.000031447 -0.000160546 13 6 0.000003926 0.000025969 0.000030616 14 6 0.000005986 0.000057594 0.000080188 15 6 -0.000002655 0.000036995 0.000062873 16 6 -0.000014216 -0.000020884 0.000008086 17 6 -0.000010893 -0.000042999 -0.000037355 18 6 -0.000125663 -0.000105145 0.000243912 19 8 -0.000017241 0.000054262 -0.000081889 20 6 -0.000057693 -0.000006409 -0.000029893 21 7 -0.000160292 0.000016695 -0.000007334 22 6 -0.000265807 -0.000078511 -0.000378704 23 1 -0.000000388 -0.000001329 -0.000000823 24 1 -0.000013189 0.000004112 0.000030557 25 1 -0.000012726 0.000008868 0.000018769 26 1 0.000011058 0.000001876 -0.000008778 27 1 0.000022969 -0.000000420 -0.000037772 28 1 0.000017043 -0.000005373 -0.000021067 29 1 0.000000907 0.000003626 0.000003196 30 1 0.000002256 0.000009820 0.000008194 31 1 0.000000797 0.000005172 0.000007644 32 1 -0.000001451 -0.000002671 -0.000000002 33 1 -0.000017429 -0.000014663 -0.000008688 34 1 -0.000013209 -0.000007103 0.000014401 35 1 -0.000013049 -0.000019741 0.000039273 36 1 -0.000029464 -0.000000222 0.000015260 37 1 0.000291675 0.000293813 -0.000398569 38 1 -0.000094961 0.000324621 0.000485561 39 1 0.000262185 -0.000603932 0.000057288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603932 RMS 0.000123060 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913502 -1.381307 -0.656858 2 16 0 1.094587 0.004794 -1.504908 3 7 0 -0.450073 -0.167228 -1.190249 4 6 0 -0.882806 -0.579960 0.132290 5 6 0 -2.393816 -0.723372 0.207700 6 13 0 1.306481 2.551683 0.390835 7 8 0 1.792832 1.198833 -0.699899 8 6 0 1.657299 -2.649939 -1.167573 9 6 0 2.190423 -3.760714 -0.528499 10 6 0 2.961100 -3.600292 0.618685 11 6 0 3.208463 -2.328733 1.120578 12 6 0 2.689873 -1.208768 0.479318 13 6 0 -2.958158 -1.620202 1.108619 14 6 0 -4.338971 -1.741535 1.197840 15 6 0 -5.156443 -0.964581 0.386400 16 6 0 -4.590875 -0.070036 -0.514986 17 6 0 -3.210687 0.052375 -0.607499 18 6 0 2.814184 3.191107 1.425170 19 8 0 0.124336 3.610080 -0.249655 20 6 0 -0.424871 0.463023 1.079269 21 7 0 0.080257 1.356496 1.606478 22 6 0 -1.142235 3.404827 -0.800263 23 1 0 -0.415044 -1.518208 0.469374 24 1 0 1.040513 -2.766615 -2.052516 25 1 0 2.002840 -4.751565 -0.925318 26 1 0 3.374155 -4.469209 1.117787 27 1 0 3.812229 -2.203621 2.011920 28 1 0 2.890341 -0.209231 0.844051 29 1 0 -2.318819 -2.232340 1.737557 30 1 0 -4.774585 -2.446193 1.896715 31 1 0 -6.234074 -1.060394 0.454185 32 1 0 -5.226941 0.533579 -1.152106 33 1 0 -2.751034 0.729194 -1.316738 34 1 0 2.493528 3.897051 2.196922 35 1 0 3.541259 3.708116 0.791303 36 1 0 3.343377 2.373253 1.924855 37 1 0 -1.845004 2.988200 -0.062843 38 1 0 -1.115997 2.715387 -1.655453 39 1 0 -1.553903 4.358987 -1.144948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819639 0.000000 3 N 2.710162 1.585742 0.000000 4 C 3.014008 2.632952 1.451453 0.000000 5 C 4.442221 3.953759 2.457986 1.519673 0.000000 6 Al 4.115160 3.182041 3.602469 3.829753 4.944868 7 O 2.583319 1.600411 2.671552 3.318988 4.695384 8 C 1.391365 2.734601 3.256591 3.525136 4.691968 9 C 2.398904 4.041445 4.508134 4.471976 5.548214 10 C 2.765568 4.581502 5.166650 4.912697 6.092676 11 C 2.394540 4.099634 4.837036 4.557785 5.898819 12 C 1.386874 2.820430 3.705607 3.644155 5.114028 13 C 5.187200 5.088799 3.699516 2.518414 1.390841 14 C 6.531698 6.314908 4.827519 3.798648 2.408456 15 C 7.158643 6.602433 5.027079 4.298428 2.778889 16 C 6.636752 5.771484 4.196626 3.798522 2.403371 17 C 5.321202 4.398067 2.829985 2.523126 1.390543 18 C 5.104217 4.657785 5.364159 5.436931 6.627869 19 O 5.317977 3.938926 3.934809 4.326275 5.032800 20 C 3.447270 3.032606 2.355539 1.481313 2.458437 21 N 3.997379 3.540718 3.228726 2.617362 3.521856 22 C 5.680244 4.130390 3.659338 4.100669 4.429952 23 H 2.590225 2.914843 2.140262 1.101242 2.148435 24 H 2.151523 2.825510 3.118038 3.640603 4.591082 25 H 3.382114 4.876864 5.206066 5.181484 6.069650 26 H 3.849418 5.664950 6.201516 5.849716 6.937510 27 H 3.376942 4.962938 5.706838 5.311557 6.630335 28 H 2.140258 2.964481 3.911331 3.857548 5.347111 29 H 4.936600 5.212455 4.040909 2.714659 2.150132 30 H 7.237763 7.212874 5.781387 4.662828 3.389534 31 H 8.229240 7.660414 6.079192 5.382425 3.862890 32 H 7.409317 6.353409 4.828153 4.664885 3.384612 33 H 5.162126 3.917775 2.472649 2.702562 2.135758 34 H 6.028395 5.550698 6.054426 5.975447 7.013662 35 H 5.536153 4.997337 5.905554 6.196309 7.429926 36 H 4.775616 4.736024 5.527041 5.458514 6.741891 37 H 5.794118 4.429611 3.629545 3.700766 3.761669 38 H 5.192105 3.500951 2.994885 3.756290 4.114514 39 H 6.723995 5.109117 4.659090 5.145378 5.325926 6 7 8 9 10 6 Al 0.000000 7 O 1.804561 0.000000 8 C 5.441377 3.879450 0.000000 9 C 6.439945 4.978410 1.387969 0.000000 10 C 6.374675 5.112252 2.407028 1.391297 0.000000 11 C 5.288528 4.214484 2.782969 2.409654 1.389226 12 C 4.007818 2.826974 2.419800 2.788830 2.410886 13 C 6.008908 5.812882 5.248223 5.811181 6.260863 14 C 7.138214 7.060183 6.509657 7.049135 7.555225 15 C 7.357548 7.358861 7.189044 7.914028 8.537883 16 C 6.517111 6.511217 6.791277 7.720576 8.413100 17 C 5.258138 5.134015 5.595844 6.611949 7.275744 18 C 1.936977 3.086783 6.494498 7.248015 6.840695 19 O 1.711111 2.966599 6.510022 7.659966 7.796840 20 C 2.798932 2.936846 4.367409 5.221554 5.309187 21 N 2.099972 2.877003 5.121907 5.932686 5.817623 22 C 2.853556 3.673024 6.680756 7.907303 8.241509 23 H 4.419709 3.691101 2.873155 3.579531 3.969348 24 H 5.858754 4.256799 1.084972 2.152476 3.393963 25 H 7.453497 5.958369 2.143577 1.083715 2.151194 26 H 7.355044 6.158837 3.388246 2.147893 1.083852 27 H 5.614233 4.796730 3.866794 3.392421 2.148538 28 H 3.215069 2.360286 3.394713 3.871280 3.399278 29 H 6.151693 5.883860 4.942032 5.272969 5.567828 30 H 8.014100 7.947300 7.127447 7.491392 7.925032 31 H 8.361284 8.418268 8.211609 8.901097 9.540931 32 H 7.009922 7.065711 7.584708 8.593435 9.341767 33 H 4.764525 4.609530 5.556454 6.722989 7.424202 34 H 2.545790 4.020314 7.408251 8.133951 7.675912 35 H 2.547930 3.402525 6.914576 7.703899 7.333431 36 H 2.556169 3.266923 6.135016 6.706251 6.126619 37 H 3.213755 4.103842 6.728682 7.877140 8.183602 38 H 3.175294 3.416768 6.059366 7.358146 7.853803 39 H 3.715747 4.624422 7.709564 8.962675 9.319109 11 12 13 14 15 11 C 0.000000 12 C 1.390852 0.000000 13 C 6.207203 5.697855 0.000000 14 C 7.570636 7.085532 1.389002 0.000000 15 C 8.507149 7.850665 2.404974 1.389372 0.000000 16 C 8.282902 7.436037 2.775765 2.406478 1.390171 17 C 7.061261 6.130927 2.409636 2.783952 2.409980 18 C 5.542280 4.502110 7.521225 8.691965 9.048739 19 O 6.830731 5.507694 6.221135 7.117312 7.015605 20 C 4.582218 3.585590 3.279974 4.493808 4.990581 21 N 4.858259 3.828990 4.282588 5.412426 5.856536 22 C 7.449290 6.132508 5.673828 6.379387 6.050931 23 H 3.769725 3.120315 2.624207 3.997216 4.774333 24 H 3.867852 3.399627 5.224596 6.368238 6.899124 25 H 3.392541 3.872522 6.209174 7.333938 8.204706 26 H 2.146881 3.392102 6.943711 8.181621 9.251403 27 H 1.083825 2.144360 6.855251 8.204773 9.198620 28 H 2.161008 1.082724 6.022107 7.398383 8.095106 29 H 5.562446 5.264775 1.085832 2.147835 3.388945 30 H 8.021549 7.697946 2.145405 1.083849 2.149893 31 H 9.550616 8.925216 3.387225 2.146716 1.084003 32 H 9.193148 8.268813 3.859667 3.389230 2.148594 33 H 7.127905 6.048552 3.383033 3.866412 3.399345 34 H 6.358462 5.390557 7.832328 8.914867 9.243133 35 H 6.054975 4.999794 8.410355 9.589681 9.881703 36 H 4.772184 3.917591 7.504883 8.745198 9.260395 37 H 7.430194 6.202708 4.883523 5.493594 5.176091 38 H 7.200725 5.868636 5.461774 6.196208 5.834084 39 H 8.516945 7.186639 6.542262 7.103635 6.607851 16 17 18 19 20 16 C 0.000000 17 C 1.388691 0.000000 18 C 8.320707 7.091012 0.000000 19 O 5.987226 4.889550 3.196226 0.000000 20 C 4.492370 3.282467 4.248949 3.460006 0.000000 21 N 5.324949 4.175253 3.297427 2.919901 1.153862 22 C 4.903996 3.943930 4.544390 1.396245 3.563912 23 H 4.528104 3.382603 5.789569 5.206464 2.073003 24 H 6.430246 5.301648 7.122827 6.689688 4.731383 25 H 8.097047 7.096458 8.322807 8.596651 6.091312 26 H 9.244478 8.171994 7.686904 8.815109 6.225833 27 H 9.030482 7.827657 5.517559 7.246682 5.092528 28 H 7.604930 6.276781 3.450478 4.840880 3.390853 29 H 3.861573 3.393322 7.473893 6.637160 3.359369 30 H 3.390600 3.867778 9.465248 8.079899 5.296391 31 H 2.149466 3.392093 10.044354 7.920738 6.038076 32 H 1.083907 2.143230 8.852373 6.238224 5.295648 33 H 2.160229 1.082767 6.674633 4.207841 3.350034 34 H 8.560432 7.428619 1.093974 3.417772 4.643141 35 H 9.061591 7.804477 1.094406 3.573313 5.132615 36 H 8.653025 7.399665 1.094813 4.076820 4.308560 37 H 4.134858 3.283414 4.895241 2.073628 3.114116 38 H 4.597176 3.546487 5.016260 2.077298 3.609641 39 H 5.407061 4.645503 5.200926 2.044235 4.626056 21 22 23 24 25 21 N 0.000000 22 C 3.388592 0.000000 23 H 3.130854 5.135860 0.000000 24 H 5.595567 6.664775 3.168138 0.000000 25 H 6.885835 8.742647 4.271526 2.477232 0.000000 26 H 6.710247 9.277777 4.846327 4.289002 2.476794 27 H 5.173628 7.994359 4.551822 4.951668 4.288738 28 H 3.305959 5.659228 3.574825 4.283944 4.954909 29 H 4.318853 6.293054 2.396379 5.092663 5.666934 30 H 6.173667 7.396086 4.680176 7.036651 7.694940 31 H 6.858565 6.887573 5.837030 7.881266 9.130965 32 H 6.037660 5.005266 5.476621 7.140238 8.958455 33 H 4.117634 3.164490 3.701061 5.209402 7.265758 34 H 3.553438 4.737528 6.385080 8.035759 9.208025 35 H 4.262999 4.955823 6.562807 7.500878 8.768108 36 H 3.432653 5.348937 5.602466 6.894992 7.789966 37 H 3.025842 1.100569 4.757704 6.738167 8.686410 38 H 3.730658 1.098802 4.788481 5.904281 8.124999 39 H 4.388141 1.094851 6.200359 7.637335 9.782680 26 27 28 29 30 26 H 0.000000 27 H 2.474727 0.000000 28 H 4.296094 2.488250 0.000000 29 H 6.147980 6.137251 5.659211 0.000000 30 H 8.432158 8.591012 8.053768 2.470192 0.000000 31 H 10.216577 10.230430 9.172318 4.283657 2.476174 32 H 10.205840 9.960418 8.392061 4.945466 4.287071 33 H 8.394537 7.921981 6.113490 4.276237 4.950163 34 H 8.481412 6.244310 4.341575 7.806352 9.651546 35 H 8.185546 6.042513 3.971408 8.397912 10.404360 36 H 6.889964 4.601650 2.835948 7.301166 9.440824 37 H 9.178587 7.953862 5.785284 5.542560 6.477263 38 H 8.914637 7.869795 5.554426 6.118766 7.255692 39 H 10.360636 9.045939 6.676529 7.234606 8.120036 31 32 33 34 35 31 H 0.000000 32 H 2.476941 0.000000 33 H 4.297715 2.489073 0.000000 34 H 10.187464 9.062813 7.063041 0.000000 35 H 10.881611 9.525537 7.273978 1.763293 0.000000 36 H 10.280095 9.289911 7.095963 1.765849 1.762373 37 H 5.993527 4.318467 2.737928 4.975480 5.500879 38 H 6.700881 4.681187 2.594810 5.409787 5.353705 39 H 7.336956 5.303302 3.825969 5.269077 5.489387 36 37 38 39 36 H 0.000000 37 H 5.590026 0.000000 38 H 5.729020 1.772650 0.000000 39 H 6.111479 1.770523 1.775894 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2881811 0.2199126 0.1473449 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.8044024297 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7733063645 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46510293 A.U. after 7 cycles Convg = 0.8142D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14835815D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021021 0.000011976 -0.000008663 2 16 0.000018850 0.000050508 0.000017195 3 7 0.000009101 -0.000043145 -0.000035656 4 6 -0.000005673 -0.000028155 -0.000034114 5 6 -0.000006605 -0.000028761 -0.000027787 6 13 -0.000126427 -0.000007123 0.000148405 7 8 -0.000041723 0.000015203 0.000068349 8 6 -0.000141007 0.000002042 0.000093740 9 6 -0.000092529 0.000002418 0.000074169 10 6 0.000113354 0.000026794 -0.000078859 11 6 0.000274013 0.000035934 -0.000180496 12 6 0.000215903 0.000035460 -0.000157425 13 6 0.000003417 0.000028906 0.000035511 14 6 0.000004019 0.000062788 0.000087784 15 6 -0.000005128 0.000038380 0.000071558 16 6 -0.000014217 -0.000024289 0.000004214 17 6 -0.000014240 -0.000053809 -0.000044496 18 6 -0.000142214 -0.000115624 0.000274827 19 8 0.000047000 0.000034825 -0.000058235 20 6 -0.000056643 -0.000013763 -0.000031057 21 7 -0.000161140 0.000018623 -0.000006821 22 6 0.000179168 -0.000021328 -0.000157336 23 1 -0.000000559 -0.000000655 0.000000056 24 1 -0.000010452 0.000001715 0.000019741 25 1 -0.000009523 0.000004391 0.000011448 26 1 0.000007676 0.000001527 -0.000006265 27 1 0.000016282 0.000000307 -0.000025341 28 1 0.000013909 -0.000003298 -0.000013338 29 1 0.000000169 0.000002516 0.000001780 30 1 0.000000899 0.000005513 0.000005048 31 1 0.000000221 0.000002947 0.000004845 32 1 -0.000001541 -0.000002033 -0.000000049 33 1 -0.000002059 -0.000005708 -0.000002701 34 1 -0.000008524 -0.000004134 0.000006915 35 1 -0.000007056 -0.000015363 0.000028750 36 1 -0.000021329 0.000000835 0.000010600 37 1 -0.000091369 0.000045938 0.000100903 38 1 0.000022048 -0.000152395 -0.000052362 39 1 0.000012906 0.000090036 -0.000144835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274827 RMS 0.000072220 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000006847 Magnitude of corrector gradient = 0.0007790960 Magnitude of analytic gradient = 0.0007811786 Magnitude of difference = 0.0002478260 Angle between gradients (degrees)= 18.2779 Pt 36 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913506 -1.381306 -0.656816 2 16 0 1.094564 0.004759 -1.504879 3 7 0 -0.450081 -0.167345 -1.190215 4 6 0 -0.882831 -0.579947 0.132357 5 6 0 -2.393846 -0.723344 0.207739 6 13 0 1.306538 2.551704 0.390816 7 8 0 1.792808 1.198836 -0.699924 8 6 0 1.657438 -2.649917 -1.167623 9 6 0 2.190540 -3.760702 -0.528552 10 6 0 2.961053 -3.600314 0.618725 11 6 0 3.208266 -2.328777 1.120720 12 6 0 2.689701 -1.208801 0.479464 13 6 0 -2.958199 -1.620257 1.108563 14 6 0 -4.339011 -1.741651 1.197708 15 6 0 -5.156476 -0.964655 0.386304 16 6 0 -4.590899 -0.070011 -0.514976 17 6 0 -3.210712 0.052442 -0.607429 18 6 0 2.814424 3.191280 1.424763 19 8 0 0.124365 3.610077 -0.249641 20 6 0 -0.424865 0.463074 1.079282 21 7 0 0.080341 1.356516 1.606464 22 6 0 -1.142296 3.404903 -0.800033 23 1 0 -0.415094 -1.518174 0.469535 24 1 0 1.040954 -2.766553 -2.052751 25 1 0 2.003190 -4.751521 -0.925523 26 1 0 3.373987 -4.469251 1.117889 27 1 0 3.811604 -2.203723 2.012321 28 1 0 2.889832 -0.209314 0.844463 29 1 0 -2.318870 -2.232484 1.737420 30 1 0 -4.774631 -2.446492 1.896385 31 1 0 -6.234103 -1.060584 0.453943 32 1 0 -5.226954 0.533648 -1.152066 33 1 0 -2.751062 0.729362 -1.316564 34 1 0 2.494151 3.897303 2.196566 35 1 0 3.540969 3.708385 0.790396 36 1 0 3.344168 2.373613 1.924052 37 1 0 -1.845747 2.990430 -0.061418 38 1 0 -1.116431 2.713409 -1.654096 39 1 0 -1.553049 4.359146 -1.146895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819630 0.000000 3 N 2.710121 1.585737 0.000000 4 C 3.014046 2.632967 1.451450 0.000000 5 C 4.442257 3.953757 2.457973 1.519675 0.000000 6 Al 4.115156 3.182062 3.602581 3.829800 4.944926 7 O 2.583323 1.600412 2.671589 3.319006 4.695392 8 C 1.391355 2.734570 3.256579 3.525293 4.692143 9 C 2.398901 4.041420 4.508092 4.472093 5.548357 10 C 2.765566 4.581487 5.166563 4.912699 6.092684 11 C 2.394523 4.099622 4.836911 4.557669 5.898695 12 C 1.386856 2.820427 3.705494 3.644026 5.113898 13 C 5.187213 5.088776 3.699458 2.518408 1.390838 14 C 6.531698 6.314877 4.827463 3.798646 2.408455 15 C 7.158655 6.602412 5.027054 4.298434 2.778892 16 C 6.636784 5.771481 4.196641 3.798532 2.403374 17 C 5.321248 4.398078 2.830023 2.523139 1.390545 18 C 5.104230 4.657751 5.364276 5.437109 6.628084 19 O 5.317962 3.938937 3.934918 4.326276 5.032804 20 C 3.447282 3.032591 2.355563 1.481314 2.458467 21 N 3.997324 3.540672 3.228764 2.617362 3.521911 22 C 5.680337 4.130536 3.659557 4.100695 4.429944 23 H 2.590324 2.914910 2.140264 1.101244 2.148430 24 H 2.151485 2.825456 3.118178 3.641001 4.591553 25 H 3.382099 4.876828 5.206080 5.181723 6.069960 26 H 3.849414 5.664932 6.201390 5.849655 6.937441 27 H 3.376898 4.962902 5.706578 5.311180 6.629905 28 H 2.140238 2.964494 3.911099 3.857130 5.346671 29 H 4.936586 5.212417 4.040819 2.714648 2.150127 30 H 7.237724 7.212814 5.781293 4.662821 3.389529 31 H 8.229227 7.660372 6.079148 5.382429 3.862890 32 H 7.409352 6.353408 4.828185 4.664894 3.384613 33 H 5.162207 3.917825 2.472764 2.702582 2.135758 34 H 6.028487 5.550806 6.054762 5.975846 7.014152 35 H 5.536064 4.997002 5.905301 6.196193 7.429787 36 H 4.775677 4.736006 5.527336 5.459048 6.742527 37 H 5.796427 4.432070 3.632301 3.703019 3.763639 38 H 5.190547 3.499650 2.992983 3.753954 4.112115 39 H 6.723836 5.108688 4.659135 5.145903 5.326695 6 7 8 9 10 6 Al 0.000000 7 O 1.804556 0.000000 8 C 5.441389 3.879428 0.000000 9 C 6.439966 4.978411 1.387967 0.000000 10 C 6.374690 5.112286 2.407011 1.391279 0.000000 11 C 5.288518 4.214537 2.782932 2.409621 1.389215 12 C 4.007792 2.827028 2.419768 2.788809 2.410883 13 C 6.009027 5.812915 5.248364 5.811297 6.260840 14 C 7.138361 7.060218 6.509773 7.049226 7.555183 15 C 7.357673 7.358882 7.189174 7.914133 8.537857 16 C 6.517178 6.511214 6.791434 7.720706 8.413103 17 C 5.258170 5.134004 5.596021 6.612096 7.275765 18 C 1.936962 3.086718 6.494510 7.248084 6.840829 19 O 1.711102 2.966570 6.510032 7.659977 7.796832 20 C 2.798949 2.936834 4.367525 5.221663 5.309206 21 N 2.099960 2.876948 5.121943 5.932719 5.817585 22 C 2.853569 3.673090 6.680904 7.907426 8.241565 23 H 4.419742 3.691153 2.873415 3.579726 3.969374 24 H 5.858788 4.256728 1.084946 2.152455 3.393924 25 H 7.453533 5.958347 2.143571 1.083701 2.151158 26 H 7.355052 6.158878 3.388227 2.147872 1.083850 27 H 5.614153 4.796792 3.866725 3.392355 2.148491 28 H 3.214939 2.360398 3.394676 3.871245 3.399251 29 H 6.151860 5.883919 4.942120 5.273031 5.567766 30 H 8.014320 7.947358 7.127485 7.491401 7.924931 31 H 8.361452 8.418295 8.211691 8.901155 9.540874 32 H 7.009961 7.065690 7.584866 8.593570 9.341777 33 H 4.764472 4.609491 5.556670 6.723175 7.424264 34 H 2.545937 4.020356 7.408370 8.134094 7.676056 35 H 2.547598 3.402198 6.914443 7.703930 7.333679 36 H 2.556260 3.266813 6.135092 6.706410 6.126863 37 H 3.214638 4.105677 6.731234 7.879570 8.185709 38 H 3.174680 3.415853 6.057745 7.356427 7.852049 39 H 3.715998 4.624079 7.709386 8.962631 9.319203 11 12 13 14 15 11 C 0.000000 12 C 1.390851 0.000000 13 C 6.207048 5.697705 0.000000 14 C 7.570471 7.085380 1.389001 0.000000 15 C 8.507003 7.850528 2.404973 1.389370 0.000000 16 C 8.282783 7.435919 2.775761 2.406473 1.390169 17 C 7.061160 6.130820 2.409629 2.783945 2.409977 18 C 5.542435 4.502206 7.521572 8.692353 9.049057 19 O 6.830690 5.507642 6.221199 7.117411 7.015688 20 C 4.582116 3.585453 3.280077 4.493927 4.990668 21 N 4.858111 3.828804 4.282735 5.412615 5.856696 22 C 7.449280 6.132501 5.673841 6.379418 6.050956 23 H 3.769596 3.120187 2.624150 3.997162 4.774308 24 H 3.867791 3.399569 5.225048 6.368668 6.899562 25 H 3.392493 3.872486 6.209485 7.334230 8.205002 26 H 2.146881 3.392104 6.943590 8.181474 9.251282 27 H 1.083793 2.144338 6.854739 8.204245 9.198135 28 H 2.160982 1.082705 6.021626 7.397906 8.094660 29 H 5.562267 5.264614 1.085829 2.147831 3.388940 30 H 8.021356 7.697779 2.145403 1.083843 2.149882 31 H 9.550457 8.925072 3.387227 2.146722 1.084000 32 H 9.193039 8.268703 3.859663 3.389228 2.148595 33 H 7.127844 6.048479 3.383025 3.866401 3.399334 34 H 6.358575 5.390638 7.832965 8.915583 9.243797 35 H 6.055339 5.000005 8.410401 9.589728 9.881606 36 H 4.772450 3.917761 7.505721 8.746097 9.261190 37 H 7.431989 6.204546 4.885166 5.494940 5.177266 38 H 7.199045 5.867065 5.459400 6.193978 5.832096 39 H 8.517073 7.186655 6.543302 7.104821 6.608952 16 17 18 19 20 16 C 0.000000 17 C 1.388690 0.000000 18 C 8.320902 7.091147 0.000000 19 O 5.987250 4.889532 3.196159 0.000000 20 C 4.492402 3.282462 4.249171 3.459959 0.000000 21 N 5.325033 4.175281 3.297663 2.919863 1.153861 22 C 4.903993 3.943911 4.544335 1.396230 3.563831 23 H 4.528110 3.382627 5.789750 5.206456 2.072976 24 H 6.430696 5.302108 7.122785 6.689749 4.731674 25 H 8.097351 7.096761 8.322862 8.596692 6.091526 26 H 9.244402 8.171946 7.687069 8.815085 6.225801 27 H 9.030062 7.827279 5.517758 7.246549 5.092154 28 H 7.604526 6.276396 3.450576 4.840725 3.390348 29 H 3.861566 3.393315 7.474334 6.637268 3.359528 30 H 3.390587 3.867764 9.465762 8.080076 5.296574 31 H 2.149455 3.392083 10.044733 7.920872 6.038197 32 H 1.083907 2.143227 8.852503 6.238221 5.295654 33 H 2.160218 1.082761 6.674619 4.207722 3.349952 34 H 8.560956 7.429052 1.093948 3.417940 4.643588 35 H 9.061322 7.804168 1.094389 3.572747 5.132576 36 H 8.653638 7.400181 1.094760 4.076876 4.309223 37 H 4.136167 3.285275 4.895535 2.073821 3.115707 38 H 4.595318 3.544329 5.015910 2.077518 3.607440 39 H 5.407892 4.646135 5.201169 2.044478 4.626883 21 22 23 24 25 21 N 0.000000 22 C 3.388504 0.000000 23 H 3.130800 5.135884 0.000000 24 H 5.595742 6.665039 3.168667 0.000000 25 H 6.885958 8.742830 4.271863 2.477224 0.000000 26 H 6.710169 9.277798 4.846272 4.288961 2.476750 27 H 5.173233 7.994194 4.551389 4.951575 4.288656 28 H 3.305405 5.659062 3.574384 4.283885 4.954859 29 H 4.319061 6.293101 2.396275 5.093038 5.667187 30 H 6.173952 7.396172 4.680090 7.036984 7.695140 31 H 6.858782 6.887636 5.836994 7.881643 9.131207 32 H 6.037714 5.005244 5.476638 7.140674 8.958756 33 H 4.117556 3.164403 3.701124 5.209873 7.266079 34 H 3.553912 4.737701 6.385431 8.035885 9.208183 35 H 4.263003 4.955253 6.562797 7.500558 8.768075 36 H 3.433353 5.349070 5.603006 6.895002 7.790111 37 H 3.026768 1.100992 4.759852 6.741016 8.689005 38 H 3.728897 1.099207 4.786227 5.902814 8.123302 39 H 4.389162 1.095268 6.200861 7.637081 9.782643 26 27 28 29 30 26 H 0.000000 27 H 2.474699 0.000000 28 H 4.296072 2.488217 0.000000 29 H 6.147810 6.136701 5.658724 0.000000 30 H 8.431939 8.590449 8.053291 2.470189 0.000000 31 H 10.216420 10.229933 9.171878 4.283657 2.476175 32 H 10.205777 9.960024 8.391683 4.945459 4.287060 33 H 8.394544 7.921682 6.113169 4.276230 4.950145 34 H 8.481562 6.244369 4.341549 7.807066 9.652411 35 H 8.185894 6.043125 3.971809 8.398124 10.404563 36 H 6.890252 4.601987 2.836096 7.302120 9.441879 37 H 9.180590 7.955202 5.786596 5.544231 6.478540 38 H 8.912820 7.868058 5.552950 6.116379 7.253476 39 H 10.360769 9.046071 6.676491 7.235699 8.121383 31 32 33 34 35 31 H 0.000000 32 H 2.476931 0.000000 33 H 4.297694 2.489057 0.000000 34 H 10.188218 9.063276 7.063299 0.000000 35 H 10.881557 9.525156 7.273480 1.763188 0.000000 36 H 10.280963 9.290431 7.096265 1.765906 1.762249 37 H 5.994496 4.319474 2.739967 4.975502 5.500705 38 H 6.699060 4.679721 2.592756 5.409760 5.353214 39 H 7.338148 5.303965 3.826141 5.269902 5.488680 36 37 38 39 36 H 0.000000 37 H 5.590865 0.000000 38 H 5.728486 1.773490 0.000000 39 H 6.111939 1.771247 1.776609 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2881775 0.2199132 0.1473419 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7976697327 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7665734557 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46510300 A.U. after 7 cycles Convg = 0.4786D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14837262D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018507 0.000013775 -0.000014977 2 16 0.000023408 0.000045828 0.000014645 3 7 0.000005639 -0.000029873 -0.000034879 4 6 -0.000006864 -0.000029635 -0.000032560 5 6 -0.000006111 -0.000028513 -0.000027153 6 13 -0.000129963 -0.000014093 0.000154519 7 8 -0.000044464 0.000013991 0.000069880 8 6 -0.000121182 -0.000001618 0.000089335 9 6 -0.000085894 0.000007069 0.000058471 10 6 0.000111114 0.000022302 -0.000069316 11 6 0.000249606 0.000036720 -0.000175935 12 6 0.000205911 0.000027001 -0.000139805 13 6 0.000002380 0.000024290 0.000033561 14 6 0.000003383 0.000058635 0.000079924 15 6 -0.000004135 0.000034255 0.000066396 16 6 -0.000012823 -0.000020972 0.000004194 17 6 -0.000012316 -0.000049692 -0.000037815 18 6 -0.000146911 -0.000098553 0.000241950 19 8 0.000035721 0.000042806 -0.000064712 20 6 -0.000058945 -0.000015762 -0.000033757 21 7 -0.000162568 0.000021786 -0.000005780 22 6 -0.000004612 -0.000025321 -0.000228395 23 1 0.000000066 -0.000001852 -0.000002204 24 1 -0.000027318 -0.000002360 0.000010778 25 1 -0.000018400 -0.000004171 0.000009882 26 1 0.000012656 0.000002240 -0.000007272 27 1 0.000039537 0.000006005 -0.000015137 28 1 0.000027043 0.000010290 -0.000016580 29 1 0.000000895 0.000003510 0.000004459 30 1 -0.000000180 0.000007254 0.000012705 31 1 -0.000001422 0.000004967 0.000009257 32 1 -0.000001516 -0.000003145 -0.000000453 33 1 -0.000002401 -0.000006197 -0.000006502 34 1 -0.000018027 -0.000006938 0.000021988 35 1 0.000008351 -0.000005093 0.000019442 36 1 -0.000016445 -0.000021144 0.000033415 37 1 0.000061012 0.000134751 -0.000103154 38 1 -0.000016162 0.000000439 0.000150022 39 1 0.000093430 -0.000152980 -0.000068441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249606 RMS 0.000069774 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000003596 Magnitude of corrector gradient = 0.0007075972 Magnitude of analytic gradient = 0.0007547184 Magnitude of difference = 0.0002821752 Angle between gradients (degrees)= 21.9469 Pt 36 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913507 -1.381310 -0.656819 2 16 0 1.094575 0.004758 -1.504886 3 7 0 -0.450077 -0.167324 -1.190221 4 6 0 -0.882824 -0.579942 0.132349 5 6 0 -2.393839 -0.723334 0.207740 6 13 0 1.306532 2.551706 0.390821 7 8 0 1.792797 1.198831 -0.699921 8 6 0 1.657611 -2.649904 -1.167747 9 6 0 2.190669 -3.760696 -0.528649 10 6 0 2.960956 -3.600333 0.618778 11 6 0 3.208007 -2.328811 1.120890 12 6 0 2.689499 -1.208828 0.479603 13 6 0 -2.958196 -1.620295 1.108515 14 6 0 -4.339008 -1.741711 1.197634 15 6 0 -5.156471 -0.964689 0.386252 16 6 0 -4.590892 -0.069985 -0.514966 17 6 0 -3.210706 0.052493 -0.607388 18 6 0 2.814607 3.191419 1.424400 19 8 0 0.124360 3.610099 -0.249599 20 6 0 -0.424849 0.463062 1.079290 21 7 0 0.080362 1.356500 1.606479 22 6 0 -1.142400 3.404928 -0.799782 23 1 0 -0.415089 -1.518177 0.469505 24 1 0 1.041267 -2.766530 -2.052980 25 1 0 2.003430 -4.751506 -0.925704 26 1 0 3.373859 -4.469275 1.117962 27 1 0 3.811220 -2.203766 2.012590 28 1 0 2.889554 -0.209337 0.844658 29 1 0 -2.318869 -2.232541 1.737358 30 1 0 -4.774630 -2.446577 1.896289 31 1 0 -6.234099 -1.060632 0.453877 32 1 0 -5.226943 0.533697 -1.152038 33 1 0 -2.751068 0.729447 -1.316497 34 1 0 2.494460 3.897287 2.196405 35 1 0 3.540825 3.708749 0.789828 36 1 0 3.344690 2.373801 1.923430 37 1 0 -1.846135 2.992212 -0.060562 38 1 0 -1.116998 2.711991 -1.652634 39 1 0 -1.552422 4.358828 -1.148263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819630 0.000000 3 N 2.710131 1.585742 0.000000 4 C 3.014042 2.632969 1.451453 0.000000 5 C 4.442255 3.953763 2.457977 1.519675 0.000000 6 Al 4.115166 3.182071 3.602568 3.829792 4.944912 7 O 2.583323 1.600404 2.671565 3.318984 4.695369 8 C 1.391351 2.734576 3.256694 3.525451 4.692322 9 C 2.398900 4.041424 4.508163 4.472190 5.548473 10 C 2.765567 4.581486 5.166544 4.912639 6.092611 11 C 2.394523 4.099615 4.836822 4.557484 5.898482 12 C 1.386855 2.820420 3.705398 3.643841 5.113701 13 C 5.187196 5.088774 3.699455 2.518412 1.390839 14 C 6.531679 6.314871 4.827455 3.798650 2.408457 15 C 7.158642 6.602409 5.027047 4.298436 2.778894 16 C 6.636784 5.771487 4.196640 3.798531 2.403374 17 C 5.321259 4.398094 2.830033 2.523136 1.390544 18 C 5.104245 4.657686 5.364286 5.437238 6.628232 19 O 5.317993 3.938978 3.934930 4.326286 5.032805 20 C 3.447273 3.032599 2.355568 1.481315 2.458466 21 N 3.997318 3.540682 3.228767 2.617364 3.521910 22 C 5.680412 4.130664 3.659610 4.100663 4.429870 23 H 2.590309 2.914900 2.140261 1.101243 2.148429 24 H 2.151488 2.825471 3.118386 3.641285 4.591890 25 H 3.382100 4.876835 5.206187 5.181881 6.070160 26 H 3.849416 5.664931 6.201368 5.849589 6.937357 27 H 3.376906 4.962900 5.706465 5.310947 6.629624 28 H 2.140240 2.964481 3.910964 3.856887 5.346411 29 H 4.936566 5.212413 4.040819 2.714656 2.150130 30 H 7.237702 7.212809 5.781288 4.662828 3.389533 31 H 8.229214 7.660370 6.079142 5.382433 3.862894 32 H 7.409354 6.353414 4.828182 4.664891 3.384612 33 H 5.162241 3.917861 2.472793 2.702589 2.135763 34 H 6.028431 5.550767 6.054800 5.975948 7.014299 35 H 5.536213 4.996939 5.905238 6.196275 7.429833 36 H 4.775650 4.735898 5.527422 5.459345 6.742889 37 H 5.798114 4.433816 3.634250 3.704789 3.765269 38 H 5.189482 3.498856 2.991499 3.752043 4.110082 39 H 6.723345 5.108003 4.658646 5.145850 5.326828 6 7 8 9 10 6 Al 0.000000 7 O 1.804562 0.000000 8 C 5.441428 3.879419 0.000000 9 C 6.439996 4.978408 1.387968 0.000000 10 C 6.374690 5.112293 2.407009 1.391276 0.000000 11 C 5.288484 4.214551 2.782928 2.409617 1.389215 12 C 4.007755 2.827043 2.419763 2.788805 2.410883 13 C 6.009041 5.812903 5.248536 5.811405 6.260731 14 C 7.138382 7.060208 6.509937 7.049329 7.555066 15 C 7.357680 7.358866 7.189338 7.914238 8.537758 16 C 6.517156 6.511189 6.791604 7.720823 8.413034 17 C 5.258130 5.133975 5.596200 6.612220 7.275715 18 C 1.936958 3.086624 6.494530 7.248145 6.840932 19 O 1.711100 2.966595 6.510107 7.660034 7.796839 20 C 2.798947 2.936818 4.367650 5.221737 5.309136 21 N 2.099961 2.876939 5.122042 5.932779 5.817523 22 C 2.853557 3.673175 6.681052 7.907530 8.241573 23 H 4.419743 3.691132 2.873584 3.579829 3.969299 24 H 5.858854 4.256718 1.084952 2.152458 3.393925 25 H 7.453577 5.958343 2.143573 1.083704 2.151158 26 H 7.355049 6.158886 3.388227 2.147871 1.083851 27 H 5.614100 4.796813 3.866731 3.392361 2.148501 28 H 3.214854 2.360411 3.394676 3.871249 3.399261 29 H 6.151887 5.883913 4.942288 5.273137 5.567641 30 H 8.014350 7.947352 7.127649 7.491504 7.924802 31 H 8.361464 8.418282 8.211853 8.901259 9.540771 32 H 7.009927 7.065661 7.585028 8.593683 9.341718 33 H 4.764418 4.609468 5.556851 6.723307 7.424251 34 H 2.545956 4.020286 7.408342 8.134059 7.675991 35 H 2.547552 3.402153 6.914554 7.704149 7.334043 36 H 2.556292 3.266634 6.135081 6.706454 6.126961 37 H 3.215136 4.106924 6.733169 7.881412 8.187263 38 H 3.174097 3.415292 6.056690 7.355249 7.850762 39 H 3.715923 4.623536 7.708892 8.962217 9.318866 11 12 13 14 15 11 C 0.000000 12 C 1.390850 0.000000 13 C 6.206787 5.697481 0.000000 14 C 7.570206 7.085156 1.389002 0.000000 15 C 8.506763 7.850322 2.404974 1.389370 0.000000 16 C 8.282581 7.435739 2.775761 2.406473 1.390169 17 C 7.060980 6.130652 2.409627 2.783942 2.409975 18 C 5.542547 4.502274 7.521810 8.692606 9.049258 19 O 6.830650 5.507606 6.221226 7.117444 7.015709 20 C 4.581914 3.585248 3.280103 4.493959 4.990693 21 N 4.857930 3.828623 4.282769 5.412660 5.856730 22 C 7.449214 6.132456 5.673762 6.379331 6.050867 23 H 3.769384 3.119979 2.624148 3.997159 4.774304 24 H 3.867792 3.399570 5.225381 6.368995 6.899886 25 H 3.392492 3.872485 6.209690 7.334436 8.205205 26 H 2.146881 3.392103 6.943464 8.181337 9.251165 27 H 1.083803 2.144344 6.854398 8.203893 9.197813 28 H 2.160993 1.082714 6.021346 7.397626 8.094394 29 H 5.561983 5.264378 1.085830 2.147831 3.388942 30 H 8.021073 7.697548 2.145406 1.083846 2.149886 31 H 9.550212 8.924865 3.387228 2.146721 1.084002 32 H 9.192853 8.268537 3.859663 3.389228 2.148595 33 H 7.127719 6.048359 3.383027 3.866397 3.399325 34 H 6.358473 5.390534 7.833177 8.915836 9.244036 35 H 6.055783 5.000356 8.410561 9.589869 9.881642 36 H 4.772559 3.917799 7.506214 8.746624 9.261650 37 H 7.433268 6.205843 4.886578 5.496135 5.178323 38 H 7.197763 5.865890 5.457349 6.191998 5.830298 39 H 8.516764 7.186281 6.543635 7.105270 6.609367 16 17 18 19 20 16 C 0.000000 17 C 1.388688 0.000000 18 C 8.321016 7.091221 0.000000 19 O 5.987239 4.889503 3.196090 0.000000 20 C 4.492405 3.282445 4.249366 3.459974 0.000000 21 N 5.325035 4.175257 3.297905 2.919876 1.153862 22 C 4.903900 3.943822 4.544279 1.396237 3.563757 23 H 4.528109 3.382629 5.789910 5.206471 2.072979 24 H 6.431022 5.302442 7.122785 6.689865 4.731899 25 H 8.097556 7.096967 8.322923 8.596770 6.091655 26 H 9.244320 8.171885 7.687191 8.815086 6.225723 27 H 9.029786 7.827032 5.517901 7.246479 5.091886 28 H 7.604280 6.276159 3.450632 4.840639 3.390051 29 H 3.861567 3.393315 7.474614 6.637304 3.359559 30 H 3.390590 3.867765 9.466055 8.080116 5.296610 31 H 2.149458 3.392084 10.044945 7.920897 6.038225 32 H 1.083907 2.143225 8.852573 6.238196 5.295651 33 H 2.160207 1.082760 6.674621 4.207674 3.349933 34 H 8.561132 7.429173 1.093953 3.418009 4.643728 35 H 9.061243 7.804075 1.094397 3.572446 5.132723 36 H 8.653977 7.400454 1.094768 4.076887 4.309631 37 H 4.137296 3.286795 4.895642 2.073734 3.117036 38 H 4.593650 3.542469 5.015526 2.077516 3.605573 39 H 5.408118 4.646179 5.201190 2.044453 4.627138 21 22 23 24 25 21 N 0.000000 22 C 3.388406 0.000000 23 H 3.130807 5.135858 0.000000 24 H 5.595923 6.665268 3.168957 0.000000 25 H 6.886064 8.742969 4.272032 2.477223 0.000000 26 H 6.710099 9.277791 4.846194 4.288962 2.476752 27 H 5.172980 7.994075 4.551135 4.951585 4.288666 28 H 3.305114 5.658953 3.574140 4.283890 4.954866 29 H 4.319103 6.293029 2.396277 5.093359 5.667393 30 H 6.174004 7.396080 4.680089 7.037312 7.695352 31 H 6.858821 6.887546 5.836991 7.881964 9.131411 32 H 6.037707 5.005152 5.476635 7.140984 8.958956 33 H 4.117521 3.164334 3.701137 5.210189 7.266279 34 H 3.554080 4.737753 6.385524 8.035888 9.208164 35 H 4.263191 4.954973 6.562974 7.500572 8.768269 36 H 3.433831 5.349119 5.603333 6.894969 7.790157 37 H 3.027535 1.100919 4.761562 6.743139 8.690960 38 H 3.727311 1.099165 4.784399 5.901913 8.122148 39 H 4.389597 1.095209 6.200798 7.636522 9.782218 26 27 28 29 30 26 H 0.000000 27 H 2.474706 0.000000 28 H 4.296082 2.488228 0.000000 29 H 6.147664 6.136331 5.658439 0.000000 30 H 8.431784 8.590070 8.053005 2.470190 0.000000 31 H 10.216296 10.229602 9.171612 4.283657 2.476175 32 H 10.205705 9.959767 8.391450 4.945461 4.287064 33 H 8.394524 7.921501 6.112981 4.276237 4.950144 34 H 8.481494 6.244237 4.341391 7.807282 9.652686 35 H 8.186307 6.043682 3.972223 8.398378 10.404763 36 H 6.890379 4.602144 2.836106 7.302664 9.442464 37 H 9.182104 7.956243 5.787581 5.545632 6.479643 38 H 8.911486 7.866757 5.551854 6.114322 7.251479 39 H 10.360474 9.045844 6.676153 7.236048 8.121912 31 32 33 34 35 31 H 0.000000 32 H 2.476936 0.000000 33 H 4.297687 2.489040 0.000000 34 H 10.188479 9.063436 7.063374 0.000000 35 H 10.881589 9.524996 7.273291 1.763203 0.000000 36 H 10.281445 9.290715 7.096428 1.765903 1.762274 37 H 5.995366 4.320356 2.741602 4.975322 5.500539 38 H 6.697373 4.678377 2.591072 5.409496 5.352985 39 H 7.338631 5.304125 3.825894 5.270396 5.488166 36 37 38 39 36 H 0.000000 37 H 5.591361 0.000000 38 H 5.727937 1.773374 0.000000 39 H 6.112064 1.771158 1.776529 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2881751 0.2199158 0.1473413 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7984922701 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7673959311 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46510298 A.U. after 6 cycles Convg = 0.6577D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14839729D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017456 0.000014574 -0.000015422 2 16 0.000022803 0.000046063 0.000015002 3 7 0.000005086 -0.000030113 -0.000034403 4 6 -0.000006645 -0.000029125 -0.000032658 5 6 -0.000006373 -0.000029197 -0.000027460 6 13 -0.000126492 -0.000009994 0.000147941 7 8 -0.000045033 0.000013273 0.000069780 8 6 -0.000127211 -0.000003236 0.000087282 9 6 -0.000089677 0.000004418 0.000057186 10 6 0.000113142 0.000022447 -0.000067939 11 6 0.000257074 0.000039232 -0.000171866 12 6 0.000209442 0.000032930 -0.000138807 13 6 0.000002626 0.000024547 0.000033520 14 6 0.000003299 0.000058431 0.000082349 15 6 -0.000005175 0.000035255 0.000068065 16 6 -0.000013641 -0.000021921 0.000004529 17 6 -0.000013123 -0.000050818 -0.000040171 18 6 -0.000145156 -0.000101885 0.000252879 19 8 0.000038921 0.000042999 -0.000066175 20 6 -0.000057092 -0.000012436 -0.000032140 21 7 -0.000162184 0.000020750 -0.000007960 22 6 0.000024093 -0.000030834 -0.000222474 23 1 0.000000048 -0.000001730 -0.000001776 24 1 -0.000024134 -0.000001798 0.000012795 25 1 -0.000017101 -0.000002057 0.000009929 26 1 0.000012080 0.000002380 -0.000007331 27 1 0.000034187 0.000004743 -0.000019555 28 1 0.000024934 0.000004158 -0.000016580 29 1 0.000000690 0.000003539 0.000003786 30 1 0.000000705 0.000007795 0.000010634 31 1 -0.000000510 0.000004863 0.000008558 32 1 -0.000001681 -0.000002948 -0.000000300 33 1 -0.000002838 -0.000006615 -0.000005732 34 1 -0.000016729 -0.000006946 0.000018538 35 1 0.000004877 -0.000008076 0.000023046 36 1 -0.000017764 -0.000016732 0.000029084 37 1 0.000034799 0.000119951 -0.000072905 38 1 -0.000007960 -0.000016888 0.000126800 39 1 0.000080257 -0.000119000 -0.000080048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257074 RMS 0.000068468 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000802 Magnitude of corrector gradient = 0.0007145452 Magnitude of analytic gradient = 0.0007405960 Magnitude of difference = 0.0002053246 Angle between gradients (degrees)= 16.0940 Pt 36 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913510 -1.381302 -0.656844 2 16 0 1.094577 0.004783 -1.504888 3 7 0 -0.450077 -0.167294 -1.190233 4 6 0 -0.882822 -0.579952 0.132323 5 6 0 -2.393835 -0.723357 0.207716 6 13 0 1.306496 2.551706 0.390848 7 8 0 1.792803 1.198835 -0.699885 8 6 0 1.657385 -2.649924 -1.167619 9 6 0 2.190498 -3.760704 -0.528547 10 6 0 2.961081 -3.600298 0.618698 11 6 0 3.208357 -2.328749 1.120659 12 6 0 2.689783 -1.208777 0.479399 13 6 0 -2.958181 -1.620236 1.108583 14 6 0 -4.338994 -1.741609 1.197764 15 6 0 -5.156466 -0.964626 0.386352 16 6 0 -4.590896 -0.070018 -0.514970 17 6 0 -3.210709 0.052415 -0.607458 18 6 0 2.814349 3.191229 1.424909 19 8 0 0.124357 3.610096 -0.249656 20 6 0 -0.424888 0.463064 1.079267 21 7 0 0.080269 1.356526 1.606469 22 6 0 -1.142272 3.404798 -0.800123 23 1 0 -0.415070 -1.518181 0.469471 24 1 0 1.040811 -2.766578 -2.052704 25 1 0 2.003077 -4.751537 -0.925481 26 1 0 3.374040 -4.469229 1.117856 27 1 0 3.811807 -2.203673 2.012208 28 1 0 2.890004 -0.209262 0.844317 29 1 0 -2.318847 -2.232441 1.737460 30 1 0 -4.774609 -2.446403 1.896500 31 1 0 -6.234095 -1.060526 0.454038 32 1 0 -5.226956 0.533629 -1.152068 33 1 0 -2.751073 0.729295 -1.316643 34 1 0 2.493977 3.897220 2.196718 35 1 0 3.541039 3.708330 0.790640 36 1 0 3.343984 2.373505 1.924307 37 1 0 -1.845232 2.989359 -0.062329 38 1 0 -1.116317 2.714393 -1.654477 39 1 0 -1.553475 4.358659 -1.145932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819633 0.000000 3 N 2.710140 1.585740 0.000000 4 C 3.014037 2.632960 1.451451 0.000000 5 C 4.442248 3.953760 2.457980 1.519674 0.000000 6 Al 4.115176 3.182065 3.602544 3.829782 4.944899 7 O 2.583317 1.600409 2.671565 3.318979 4.695370 8 C 1.391364 2.734589 3.256587 3.525236 4.692078 9 C 2.398904 4.041433 4.508111 4.472050 5.548303 10 C 2.765567 4.581492 5.166600 4.912703 6.092686 11 C 2.394535 4.099626 4.836967 4.557724 5.898754 12 C 1.386871 2.820427 3.705547 3.644089 5.113962 13 C 5.187215 5.088789 3.699485 2.518411 1.390842 14 C 6.531707 6.314896 4.827492 3.798649 2.408459 15 C 7.158662 6.602430 5.027073 4.298435 2.778894 16 C 6.636783 5.771493 4.196645 3.798530 2.403374 17 C 5.321240 4.398083 2.830015 2.523137 1.390544 18 C 5.104238 4.657764 5.364245 5.437064 6.628026 19 O 5.317981 3.938936 3.934887 4.326294 5.032822 20 C 3.447298 3.032598 2.355550 1.481313 2.458445 21 N 3.997382 3.540702 3.228752 2.617365 3.521876 22 C 5.680236 4.130410 3.659394 4.100610 4.429877 23 H 2.590290 2.914884 2.140267 1.101243 2.148435 24 H 2.151516 2.825498 3.118154 3.640885 4.591410 25 H 3.382111 4.876851 5.206087 5.181649 6.069860 26 H 3.849416 5.664938 6.201434 5.849669 6.937455 27 H 3.376931 4.962921 5.706674 5.311307 6.630046 28 H 2.140257 2.964479 3.911176 3.857274 5.346822 29 H 4.936595 5.212432 4.040856 2.714655 2.150133 30 H 7.237744 7.212842 5.781335 4.662828 3.389537 31 H 8.229241 7.660398 6.079174 5.382432 3.862895 32 H 7.409349 6.353419 4.828180 4.664892 3.384612 33 H 5.162198 3.917828 2.472738 2.702589 2.135764 34 H 6.028478 5.550790 6.054681 5.975748 7.014026 35 H 5.536101 4.997088 5.905364 6.196232 7.429831 36 H 4.775685 4.736038 5.527288 5.458938 6.742388 37 H 5.795193 4.430705 3.630852 3.701905 3.762732 38 H 5.191323 3.500344 2.993913 3.754980 4.113142 39 H 6.723566 5.108547 4.658722 5.145249 5.325923 6 7 8 9 10 6 Al 0.000000 7 O 1.804564 0.000000 8 C 5.441406 3.879441 0.000000 9 C 6.439974 4.978408 1.387968 0.000000 10 C 6.374694 5.112261 2.407024 1.391295 0.000000 11 C 5.288529 4.214501 2.782963 2.409650 1.389226 12 C 4.007812 2.826991 2.419797 2.788830 2.410888 13 C 6.008970 5.812880 5.248315 5.811256 6.260855 14 C 7.138292 7.060185 6.509734 7.049196 7.555206 15 C 7.357614 7.358860 7.189133 7.914100 8.537876 16 C 6.517144 6.511205 6.791383 7.720665 8.413112 17 C 5.258156 5.133999 5.595959 6.612045 7.275765 18 C 1.936981 3.086736 6.494523 7.248073 6.840785 19 O 1.711107 2.966580 6.510045 7.659988 7.796847 20 C 2.798934 2.936817 4.367499 5.221640 5.309220 21 N 2.099958 2.876962 5.121963 5.932741 5.817635 22 C 2.853532 3.673008 6.680778 7.907309 8.241477 23 H 4.419723 3.691107 2.873321 3.579656 3.969367 24 H 5.858812 4.256773 1.084965 2.152469 3.393953 25 H 7.453543 5.958359 2.143574 1.083712 2.151189 26 H 7.355053 6.158850 3.388240 2.147888 1.083851 27 H 5.614180 4.796758 3.866778 3.392408 2.148527 28 H 3.214977 2.360328 3.394712 3.871280 3.399277 29 H 6.151791 5.883873 4.942084 5.273004 5.567792 30 H 8.014232 7.947319 7.127468 7.491392 7.924970 31 H 8.361383 8.418274 8.211664 8.901135 9.540903 32 H 7.009936 7.065690 7.584814 8.593526 9.341783 33 H 4.764512 4.609519 5.556603 6.723118 7.424259 34 H 2.545915 4.020352 7.408356 8.134063 7.676009 35 H 2.547704 3.402287 6.914501 7.703940 7.333619 36 H 2.556288 3.266863 6.135101 6.706381 6.126790 37 H 3.214078 4.104601 6.729897 7.878314 8.184621 38 H 3.174877 3.416305 6.058576 7.357284 7.852886 39 H 3.715670 4.623961 7.709107 8.962285 9.318805 11 12 13 14 15 11 C 0.000000 12 C 1.390852 0.000000 13 C 6.207119 5.697778 0.000000 14 C 7.570547 7.085454 1.389002 0.000000 15 C 8.507074 7.850598 2.404974 1.389372 0.000000 16 C 8.282844 7.435982 2.775763 2.406477 1.390171 17 C 7.061213 6.130878 2.409633 2.783950 2.409980 18 C 5.542379 4.502173 7.521461 8.692227 9.048958 19 O 6.830717 5.507674 6.221192 7.117392 7.015674 20 C 4.582183 3.585536 3.280027 4.493868 4.990618 21 N 4.858209 3.828921 4.282661 5.412519 5.856605 22 C 7.449224 6.132446 5.673769 6.379348 6.050896 23 H 3.769653 3.120246 2.624175 3.997188 4.774325 24 H 3.867840 3.399617 5.224919 6.368548 6.899440 25 H 3.392535 3.872518 6.209392 7.334147 8.204917 26 H 2.146885 3.392106 6.943621 8.181515 9.251318 27 H 1.083816 2.144355 6.854902 8.204412 9.198292 28 H 2.161004 1.082721 6.021790 7.398068 8.094812 29 H 5.562347 5.264691 1.085831 2.147832 3.388942 30 H 8.021441 7.697859 2.145407 1.083848 2.149889 31 H 9.550533 8.925145 3.387228 2.146721 1.084002 32 H 9.193095 8.268761 3.859665 3.389232 2.148598 33 H 7.127894 6.048537 3.383033 3.866407 3.399335 34 H 6.358532 5.390615 7.832777 8.915368 9.243606 35 H 6.055238 4.999946 8.410385 9.589708 9.881628 36 H 4.772361 3.917714 7.505509 8.745866 9.260998 37 H 7.431049 6.203561 4.884472 5.494428 5.176832 38 H 7.199823 5.867800 5.460401 6.194907 5.832921 39 H 8.516683 7.186326 6.542417 7.103893 6.608086 16 17 18 19 20 16 C 0.000000 17 C 1.388691 0.000000 18 C 8.320849 7.091120 0.000000 19 O 5.987256 4.889558 3.196197 0.000000 20 C 4.492371 3.282449 4.249119 3.459988 0.000000 21 N 5.324971 4.175250 3.297620 2.919884 1.153863 22 C 4.903943 3.943858 4.544363 1.396249 3.563783 23 H 4.528115 3.382624 5.789694 5.206473 2.072988 24 H 6.430567 5.301969 7.122829 6.689757 4.731607 25 H 8.097261 7.096665 8.322862 8.596699 6.091477 26 H 9.244425 8.171957 7.687012 8.815102 6.225821 27 H 9.030201 7.827407 5.517681 7.246601 5.092292 28 H 7.604664 6.276529 3.450529 4.840772 3.390535 29 H 3.861570 3.393320 7.474195 6.637252 3.359471 30 H 3.390597 3.867775 9.465600 8.080039 5.296503 31 H 2.149462 3.392090 10.044618 7.920846 6.038140 32 H 1.083907 2.143226 8.852470 6.238232 5.295630 33 H 2.160215 1.082763 6.674665 4.207799 3.349985 34 H 8.560821 7.428954 1.093961 3.417936 4.643479 35 H 9.061396 7.804261 1.094426 3.572895 5.132605 36 H 8.653508 7.400087 1.094799 4.076919 4.309091 37 H 4.135619 3.284408 4.895337 2.073568 3.114930 38 H 4.596098 3.545257 5.015987 2.077277 3.608311 39 H 5.407145 4.645440 5.200962 2.044205 4.626108 21 22 23 24 25 21 N 0.000000 22 C 3.388467 0.000000 23 H 3.130825 5.135798 0.000000 24 H 5.595729 6.664886 3.168509 0.000000 25 H 6.885957 8.742697 4.271758 2.477226 0.000000 26 H 6.710223 9.277716 4.846281 4.288989 2.476784 27 H 5.173395 7.994189 4.551530 4.951646 4.288722 28 H 3.305628 5.659051 3.574533 4.283937 4.954905 29 H 4.318981 6.293021 2.396316 5.092931 5.667109 30 H 6.173834 7.396093 4.680127 7.036891 7.695080 31 H 6.858675 6.887575 5.837015 7.881537 9.131136 32 H 6.037658 5.005209 5.476638 7.140547 8.958666 33 H 4.117584 3.164388 3.701117 5.209731 7.265981 34 H 3.553802 4.737704 6.385335 8.035888 9.208155 35 H 4.263038 4.955407 6.562802 7.500679 8.768110 36 H 3.433235 5.349073 5.602879 6.895048 7.790093 37 H 3.026315 1.100491 4.758792 6.739559 8.687692 38 H 3.729529 1.098752 4.787231 5.903628 8.124171 39 H 4.388352 1.094770 6.200221 7.636855 9.782297 26 27 28 29 30 26 H 0.000000 27 H 2.474723 0.000000 28 H 4.296095 2.488245 0.000000 29 H 6.147853 6.136875 5.658894 0.000000 30 H 8.431998 8.590625 8.053457 2.470191 0.000000 31 H 10.216465 10.230094 9.172030 4.283658 2.476177 32 H 10.205796 9.960155 8.391809 4.945463 4.287070 33 H 8.394548 7.921802 6.113296 4.276241 4.950156 34 H 8.481505 6.244327 4.341546 7.806852 9.652151 35 H 8.185807 6.042957 3.971682 8.398065 10.404502 36 H 6.890158 4.601863 2.836047 7.301869 9.441601 37 H 9.179552 7.954456 5.785814 5.543532 6.478099 38 H 8.913672 7.868821 5.553587 6.117391 7.254402 39 H 10.360344 9.045678 6.676188 7.234800 8.120404 31 32 33 34 35 31 H 0.000000 32 H 2.476941 0.000000 33 H 4.297698 2.489049 0.000000 34 H 10.188004 9.063162 7.063285 0.000000 35 H 10.881569 9.525259 7.273649 1.763256 0.000000 36 H 10.280752 9.290330 7.096260 1.765907 1.762326 37 H 5.994191 4.319050 2.738931 4.975564 5.500581 38 H 6.699813 4.680331 2.593679 5.409714 5.353267 39 H 7.337280 5.303334 3.825659 5.269544 5.488835 36 37 38 39 36 H 0.000000 37 H 5.590524 0.000000 38 H 5.728716 1.772529 0.000000 39 H 6.111653 1.770395 1.775764 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2881800 0.2199127 0.1473431 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.8037565588 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7726605268 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46510286 A.U. after 7 cycles Convg = 0.4669D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14837078D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022310 0.000011388 -0.000009529 2 16 0.000020708 0.000049356 0.000017212 3 7 0.000006479 -0.000036213 -0.000035693 4 6 -0.000006252 -0.000027632 -0.000033594 5 6 -0.000007204 -0.000029498 -0.000026010 6 13 -0.000126537 -0.000008667 0.000151595 7 8 -0.000042595 0.000014225 0.000068560 8 6 -0.000127229 0.000003279 0.000087836 9 6 -0.000082912 0.000004129 0.000067003 10 6 0.000108432 0.000026459 -0.000074674 11 6 0.000256580 0.000033033 -0.000173220 12 6 0.000204146 0.000032275 -0.000148722 13 6 0.000002639 0.000025997 0.000032855 14 6 0.000003316 0.000058599 0.000082141 15 6 -0.000004554 0.000035602 0.000067162 16 6 -0.000013583 -0.000023107 0.000005243 17 6 -0.000014567 -0.000051473 -0.000039663 18 6 -0.000129805 -0.000104611 0.000247501 19 8 0.000048727 0.000038297 -0.000056864 20 6 -0.000055833 -0.000012823 -0.000029653 21 7 -0.000163705 0.000017389 -0.000007593 22 6 0.000212520 -0.000032661 -0.000154383 23 1 -0.000000267 -0.000001509 -0.000001438 24 1 -0.000019001 0.000000605 0.000020139 25 1 -0.000014818 0.000002341 0.000013605 26 1 0.000011423 0.000002093 -0.000007800 27 1 0.000029139 0.000002505 -0.000026759 28 1 0.000022546 -0.000000650 -0.000018060 29 1 0.000000723 0.000003839 0.000003421 30 1 0.000001099 0.000008751 0.000009322 31 1 0.000000013 0.000004979 0.000008067 32 1 -0.000001815 -0.000003207 -0.000000187 33 1 -0.000000497 -0.000006105 -0.000005223 34 1 -0.000013526 -0.000007459 0.000014094 35 1 -0.000009315 -0.000016895 0.000035292 36 1 -0.000025662 -0.000004203 0.000018901 37 1 -0.000117288 0.000028774 0.000136006 38 1 0.000028678 -0.000175911 -0.000078035 39 1 -0.000002510 0.000138712 -0.000158855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256580 RMS 0.000072443 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002574 Magnitude of corrector gradient = 0.0007168481 Magnitude of analytic gradient = 0.0007835882 Magnitude of difference = 0.0003118715 Angle between gradients (degrees)= 23.4530 Pt 36 Step number 5 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913497 -1.381314 -0.656817 2 16 0 1.094571 0.004757 -1.504890 3 7 0 -0.450078 -0.167300 -1.190204 4 6 0 -0.882820 -0.579920 0.132367 5 6 0 -2.393834 -0.723316 0.207756 6 13 0 1.306556 2.551703 0.390797 7 8 0 1.792824 1.198834 -0.699950 8 6 0 1.657634 -2.649904 -1.167765 9 6 0 2.190680 -3.760697 -0.528658 10 6 0 2.960914 -3.600340 0.618800 11 6 0 3.207929 -2.328823 1.120935 12 6 0 2.689437 -1.208838 0.479637 13 6 0 -2.958193 -1.620290 1.108515 14 6 0 -4.339005 -1.741719 1.197614 15 6 0 -5.156465 -0.964696 0.386231 16 6 0 -4.590883 -0.069978 -0.514971 17 6 0 -3.210698 0.052510 -0.607376 18 6 0 2.814630 3.191440 1.424364 19 8 0 0.124328 3.610064 -0.249569 20 6 0 -0.424820 0.463072 1.079308 21 7 0 0.080431 1.356489 1.606488 22 6 0 -1.142414 3.404881 -0.799781 23 1 0 -0.415086 -1.518159 0.469518 24 1 0 1.041387 -2.766521 -2.053058 25 1 0 2.003510 -4.751499 -0.925755 26 1 0 3.373776 -4.469286 1.118009 27 1 0 3.811010 -2.203791 2.012714 28 1 0 2.889401 -0.209365 0.844770 29 1 0 -2.318868 -2.232554 1.737342 30 1 0 -4.774630 -2.446629 1.896220 31 1 0 -6.234092 -1.060670 0.453815 32 1 0 -5.226931 0.533709 -1.152042 33 1 0 -2.751055 0.729489 -1.316457 34 1 0 2.494545 3.897376 2.196323 35 1 0 3.540787 3.708737 0.789697 36 1 0 3.344784 2.373869 1.923369 37 1 0 -1.846341 2.992449 -0.060341 38 1 0 -1.116962 2.711604 -1.652524 39 1 0 -1.552321 4.358873 -1.148629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819632 0.000000 3 N 2.710132 1.585740 0.000000 4 C 3.014039 2.632970 1.451452 0.000000 5 C 4.442245 3.953759 2.457973 1.519674 0.000000 6 Al 4.115154 3.182059 3.602542 3.829780 4.944910 7 O 2.583328 1.600407 2.671569 3.319003 4.695390 8 C 1.391350 2.734578 3.256727 3.525490 4.692355 9 C 2.398900 4.041427 4.508186 4.472214 5.548492 10 C 2.765567 4.581487 5.166539 4.912621 6.092582 11 C 2.394521 4.099614 4.836792 4.557428 5.898414 12 C 1.386852 2.820418 3.705364 3.643782 5.113638 13 C 5.187183 5.088768 3.699450 2.518414 1.390838 14 C 6.531660 6.314860 4.827445 3.798651 2.408455 15 C 7.158623 6.602396 5.027034 4.298435 2.778893 16 C 6.636767 5.771474 4.196627 3.798529 2.403374 17 C 5.321246 4.398085 2.830023 2.523134 1.390544 18 C 5.104257 4.657691 5.364273 5.437237 6.628238 19 O 5.317972 3.938964 3.934872 4.326221 5.032739 20 C 3.447261 3.032603 2.355566 1.481314 2.458482 21 N 3.997280 3.540668 3.228756 2.617359 3.521936 22 C 5.680377 4.130632 3.659540 4.100600 4.429806 23 H 2.590301 2.914897 2.140261 1.101243 2.148426 24 H 2.151480 2.825474 3.118483 3.641412 4.592027 25 H 3.382097 4.876837 5.206237 5.181948 6.070234 26 H 3.849415 5.664931 6.201354 5.849553 6.937304 27 H 3.376896 4.962889 5.706387 5.310810 6.629462 28 H 2.140237 2.964484 3.910883 3.856744 5.346260 29 H 4.936550 5.212408 4.040814 2.714660 2.150129 30 H 7.237675 7.212792 5.781272 4.662829 3.389530 31 H 8.229187 7.660350 6.079122 5.382431 3.862892 32 H 7.409337 6.353399 4.828167 4.664888 3.384612 33 H 5.162233 3.917854 2.472785 2.702581 2.135760 34 H 6.028481 5.550800 6.054830 5.976009 7.014374 35 H 5.536162 4.996856 5.905140 6.196205 7.429769 36 H 4.775703 4.735938 5.527464 5.459413 6.742968 37 H 5.798445 4.434184 3.634578 3.705041 3.765439 38 H 5.189132 3.498527 2.991081 3.751639 4.109710 39 H 6.723356 5.107963 4.658639 5.145955 5.326966 6 7 8 9 10 6 Al 0.000000 7 O 1.804562 0.000000 8 C 5.441423 3.879421 0.000000 9 C 6.439990 4.978411 1.387969 0.000000 10 C 6.374678 5.112299 2.407007 1.391272 0.000000 11 C 5.288464 4.214559 2.782922 2.409609 1.389212 12 C 4.007733 2.827052 2.419755 2.788799 2.410880 13 C 6.009054 5.812931 5.248563 5.811417 6.260690 14 C 7.138403 7.060236 6.509954 7.049332 7.555019 15 C 7.357698 7.358890 7.189352 7.914239 8.537713 16 C 6.517163 6.511207 6.791622 7.720828 8.412997 17 C 5.258127 5.133990 5.596225 6.612233 7.275686 18 C 1.936959 3.086629 6.494542 7.248160 6.840951 19 O 1.711099 2.966606 6.510093 7.660014 7.796808 20 C 2.798945 2.936843 4.367673 5.221744 5.309103 21 N 2.099958 2.876943 5.122034 5.932756 5.817462 22 C 2.853566 3.673177 6.681025 7.907498 8.241528 23 H 4.419731 3.691147 2.873624 3.579854 3.969275 24 H 5.858862 4.256712 1.084944 2.152453 3.393916 25 H 7.453577 5.958341 2.143572 1.083700 2.151148 26 H 7.355034 6.158893 3.388223 2.147866 1.083851 27 H 5.614057 4.796820 3.866716 3.392344 2.148489 28 H 3.214808 2.360437 3.394668 3.871237 3.399248 29 H 6.151911 5.883947 4.942307 5.273140 5.567591 30 H 8.014390 7.947386 7.127647 7.491486 7.924739 31 H 8.361494 8.418308 8.211853 8.901246 9.540716 32 H 7.009929 7.065673 7.585043 8.593689 9.341683 33 H 4.764388 4.609469 5.556883 6.723328 7.424232 34 H 2.545992 4.020316 7.408399 8.134122 7.676055 35 H 2.547476 3.402064 6.914495 7.704109 7.334035 36 H 2.556321 3.266664 6.135135 6.706512 6.127024 37 H 3.215361 4.107271 6.733526 7.881741 8.187539 38 H 3.173983 3.415073 6.056331 7.354880 7.850390 39 H 3.716029 4.623544 7.708899 8.962245 9.318914 11 12 13 14 15 11 C 0.000000 12 C 1.390850 0.000000 13 C 6.206708 5.697411 0.000000 14 C 7.570124 7.085086 1.389002 0.000000 15 C 8.506686 7.850255 2.404974 1.389370 0.000000 16 C 8.282513 7.435677 2.775761 2.406472 1.390168 17 C 7.060919 6.130594 2.409627 2.783941 2.409973 18 C 5.542568 4.502293 7.521834 8.692639 9.049284 19 O 6.830611 5.507572 6.221167 7.117391 7.015656 20 C 4.581841 3.585175 3.280126 4.493990 4.990725 21 N 4.857832 3.828526 4.282806 5.412716 5.856792 22 C 7.449160 6.132405 5.673710 6.379284 6.050820 23 H 3.769318 3.119911 2.624145 3.997154 4.774299 24 H 3.867779 3.399557 5.225517 6.369122 6.900006 25 H 3.392480 3.872475 6.209768 7.334505 8.205268 26 H 2.146881 3.392102 6.943392 8.181256 9.251090 27 H 1.083794 2.144338 6.854207 8.203697 9.197631 28 H 2.160978 1.082707 6.021181 7.397463 8.094241 29 H 5.561898 5.264308 1.085830 2.147831 3.388941 30 H 8.020984 7.697475 2.145405 1.083844 2.149882 31 H 9.550131 8.924796 3.387229 2.146723 1.084001 32 H 9.192789 8.268478 3.859663 3.389228 2.148595 33 H 7.127667 6.048307 3.383025 3.866395 3.399324 34 H 6.358532 5.390586 7.833283 8.915954 9.244140 35 H 6.055794 5.000349 8.410524 9.589838 9.881596 36 H 4.772624 3.917862 7.506318 8.746736 9.261751 37 H 7.433505 6.206100 4.886696 5.496196 5.178353 38 H 7.197406 5.865548 5.456993 6.191683 5.830033 39 H 8.516817 7.186318 6.543819 7.105469 6.609541 16 17 18 19 20 16 C 0.000000 17 C 1.388687 0.000000 18 C 8.321027 7.091222 0.000000 19 O 5.987182 4.889439 3.196095 0.000000 20 C 4.492432 3.282465 4.249364 3.459919 0.000000 21 N 5.325089 4.175295 3.297887 2.919842 1.153860 22 C 4.903845 3.943755 4.544290 1.396233 3.563728 23 H 4.528103 3.382624 5.789915 5.206411 2.072972 24 H 6.431137 5.302562 7.122792 6.689874 4.731992 25 H 8.097617 7.097030 8.322935 8.596760 6.091700 26 H 9.244259 8.171835 7.687212 8.815049 6.225671 27 H 9.029626 7.826886 5.517921 7.246411 5.091725 28 H 7.604141 6.276027 3.450652 4.840583 3.389873 29 H 3.861566 3.393314 7.474656 6.637259 3.359587 30 H 3.390586 3.867761 9.466115 8.080082 5.296655 31 H 2.149454 3.392080 10.044987 7.920859 6.038267 32 H 1.083907 2.143224 8.852576 6.238140 5.295676 33 H 2.160207 1.082759 6.674590 4.207587 3.349931 34 H 8.561209 7.429234 1.093947 3.418021 4.643798 35 H 9.061175 7.803996 1.094396 3.572395 5.132666 36 H 8.654056 7.400521 1.094757 4.076908 4.309698 37 H 4.137349 3.286937 4.895774 2.073835 3.117254 38 H 4.593403 3.542153 5.015466 2.077574 3.605256 39 H 5.408244 4.646281 5.201293 2.044547 4.627335 21 22 23 24 25 21 N 0.000000 22 C 3.388420 0.000000 23 H 3.130789 5.135800 0.000000 24 H 5.595975 6.665275 3.169087 0.000000 25 H 6.886073 8.742953 4.272105 2.477222 0.000000 26 H 6.710022 9.277736 4.846150 4.288952 2.476740 27 H 5.172798 7.993981 4.550982 4.951564 4.288644 28 H 3.304909 5.658874 3.573988 4.283878 4.954850 29 H 4.319143 6.292988 2.396273 5.093483 5.667461 30 H 6.174081 7.396051 4.680081 7.037413 7.695398 31 H 6.858901 6.887512 5.836982 7.882064 9.131457 32 H 6.037761 5.005097 5.476629 7.141090 8.959013 33 H 4.117530 3.164238 3.701131 5.210306 7.266344 34 H 3.554146 4.737791 6.385595 8.035947 9.208231 35 H 4.263130 4.954911 6.562918 7.500482 8.768215 36 H 3.433871 5.349156 5.603409 6.895015 7.790211 37 H 3.027728 1.101083 4.761808 6.743562 8.691319 38 H 3.727097 1.099296 4.783993 5.901589 8.121788 39 H 4.389858 1.095363 6.200903 7.636528 9.782253 26 27 28 29 30 26 H 0.000000 27 H 2.474700 0.000000 28 H 4.296069 2.488211 0.000000 29 H 6.147580 6.136128 5.658273 0.000000 30 H 8.431683 8.589864 8.052842 2.470189 0.000000 31 H 10.216210 10.229416 9.171460 4.283658 2.476175 32 H 10.205648 9.959617 8.391321 4.945460 4.287061 33 H 8.394489 7.921377 6.112863 4.276233 4.950139 34 H 8.481559 6.244280 4.341420 7.807411 9.652843 35 H 8.186315 6.043739 3.972262 8.398365 10.404763 36 H 6.890444 4.602209 2.836168 7.302787 9.442607 37 H 9.182354 7.956387 5.787754 5.545773 6.479705 38 H 8.911104 7.866384 5.551530 6.113957 7.251172 39 H 10.360525 9.045881 6.676176 7.236251 8.122145 31 32 33 34 35 31 H 0.000000 32 H 2.476932 0.000000 33 H 4.297683 2.489041 0.000000 34 H 10.188604 9.063498 7.063389 0.000000 35 H 10.881558 9.524917 7.273176 1.763179 0.000000 36 H 10.281561 9.290783 7.096458 1.765922 1.762243 37 H 5.995372 4.320371 2.741774 4.975412 5.500617 38 H 6.697144 4.678201 2.590750 5.409497 5.352882 39 H 7.338818 5.304211 3.825907 5.270560 5.488126 36 37 38 39 36 H 0.000000 37 H 5.591559 0.000000 38 H 5.727849 1.773673 0.000000 39 H 6.112205 1.771421 1.776779 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2881755 0.2199168 0.1473420 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.8000406964 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7689438967 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46510276 A.U. after 7 cycles Convg = 0.5465D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14838642D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016879 0.000015573 -0.000017154 2 16 0.000024263 0.000044869 0.000014607 3 7 0.000005273 -0.000030056 -0.000034763 4 6 -0.000007012 -0.000029851 -0.000032216 5 6 -0.000006173 -0.000028236 -0.000027687 6 13 -0.000127153 -0.000012671 0.000154012 7 8 -0.000046287 0.000014384 0.000070544 8 6 -0.000120649 -0.000003284 0.000086392 9 6 -0.000087510 0.000006518 0.000052882 10 6 0.000112552 0.000020775 -0.000065778 11 6 0.000249071 0.000039067 -0.000171038 12 6 0.000206067 0.000029267 -0.000133640 13 6 0.000002642 0.000023507 0.000032769 14 6 0.000003211 0.000057189 0.000079630 15 6 -0.000004900 0.000033745 0.000066477 16 6 -0.000013548 -0.000020676 0.000004560 17 6 -0.000012513 -0.000049023 -0.000037945 18 6 -0.000144530 -0.000096512 0.000240196 19 8 0.000033172 0.000045332 -0.000068528 20 6 -0.000059637 -0.000015774 -0.000034584 21 7 -0.000161830 0.000023452 -0.000005209 22 6 -0.000044694 -0.000027100 -0.000241728 23 1 0.000000142 -0.000002073 -0.000002367 24 1 -0.000029121 -0.000002904 0.000010519 25 1 -0.000019832 -0.000004557 0.000009627 26 1 0.000013354 0.000002550 -0.000007679 27 1 0.000040938 0.000006339 -0.000017036 28 1 0.000028575 0.000009389 -0.000017826 29 1 0.000000892 0.000003901 0.000004591 30 1 0.000000282 0.000008192 0.000013135 31 1 -0.000001118 0.000005423 0.000009924 32 1 -0.000001653 -0.000003296 -0.000000431 33 1 -0.000003417 -0.000007234 -0.000006852 34 1 -0.000019218 -0.000007926 0.000022683 35 1 0.000008186 -0.000005853 0.000022070 36 1 -0.000017724 -0.000021705 0.000034405 37 1 0.000095425 0.000153697 -0.000148663 38 1 -0.000023399 0.000033555 0.000193115 39 1 0.000110993 -0.000207991 -0.000051013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249071 RMS 0.000073485 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000005813 Magnitude of corrector gradient = 0.0007003445 Magnitude of analytic gradient = 0.0007948584 Magnitude of difference = 0.0003914834 Angle between gradients (degrees)= 29.4986 Pt 36 Step number 6 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913498 -1.381313 -0.656822 2 16 0 1.094575 0.004759 -1.504890 3 7 0 -0.450079 -0.167299 -1.190216 4 6 0 -0.882822 -0.579935 0.132350 5 6 0 -2.393836 -0.723332 0.207738 6 13 0 1.306540 2.551713 0.390804 7 8 0 1.792808 1.198829 -0.699929 8 6 0 1.657556 -2.649914 -1.167724 9 6 0 2.190623 -3.760703 -0.528629 10 6 0 2.960967 -3.600328 0.618771 11 6 0 3.208063 -2.328798 1.120859 12 6 0 2.689544 -1.208818 0.479572 13 6 0 -2.958190 -1.620279 1.108530 14 6 0 -4.339003 -1.741689 1.197660 15 6 0 -5.156469 -0.964676 0.386271 16 6 0 -4.590892 -0.069992 -0.514969 17 6 0 -3.210706 0.052478 -0.607403 18 6 0 2.814548 3.191371 1.424537 19 8 0 0.124356 3.610101 -0.249608 20 6 0 -0.424844 0.463068 1.079291 21 7 0 0.080376 1.356503 1.606477 22 6 0 -1.142370 3.404862 -0.799865 23 1 0 -0.415082 -1.518172 0.469494 24 1 0 1.041142 -2.766550 -2.052920 25 1 0 2.003330 -4.751521 -0.925654 26 1 0 3.373897 -4.469265 1.117942 27 1 0 3.811364 -2.203740 2.012510 28 1 0 2.889669 -0.209313 0.844573 29 1 0 -2.318862 -2.232508 1.737388 30 1 0 -4.774622 -2.446530 1.896346 31 1 0 -6.234097 -1.060604 0.453921 32 1 0 -5.226945 0.533679 -1.152050 33 1 0 -2.751076 0.729405 -1.316544 34 1 0 2.494291 3.897268 2.196480 35 1 0 3.540959 3.708625 0.790092 36 1 0 3.344452 2.373707 1.923731 37 1 0 -1.845835 2.991484 -0.061168 38 1 0 -1.116858 2.712629 -1.652956 39 1 0 -1.552681 4.358568 -1.147668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819629 0.000000 3 N 2.710135 1.585742 0.000000 4 C 3.014034 2.632967 1.451452 0.000000 5 C 4.442244 3.953760 2.457974 1.519674 0.000000 6 Al 4.115168 3.182068 3.602550 3.829794 4.944918 7 O 2.583323 1.600405 2.671559 3.318988 4.695375 8 C 1.391358 2.734578 3.256686 3.525411 4.692269 9 C 2.398902 4.041425 4.508165 4.472163 5.548434 10 C 2.765567 4.581486 5.166561 4.912646 6.092616 11 C 2.394531 4.099620 4.836853 4.557522 5.898523 12 C 1.386865 2.820423 3.705426 3.643879 5.113740 13 C 5.187188 5.088774 3.699460 2.518412 1.390840 14 C 6.531673 6.314873 4.827461 3.798651 2.408459 15 C 7.158636 6.602412 5.027050 4.298437 2.778896 16 C 6.636774 5.771487 4.196636 3.798532 2.403375 17 C 5.321246 4.398090 2.830023 2.523138 1.390544 18 C 5.104252 4.657719 5.364270 5.437190 6.628179 19 O 5.317994 3.938978 3.934904 4.326279 5.032801 20 C 3.447270 3.032601 2.355559 1.481315 2.458471 21 N 3.997312 3.540680 3.228754 2.617364 3.521918 22 C 5.680340 4.130579 3.659505 4.100609 4.429832 23 H 2.590290 2.914889 2.140262 1.101243 2.148431 24 H 2.151506 2.825482 3.118349 3.641198 4.591774 25 H 3.382106 4.876838 5.206178 5.181831 6.070087 26 H 3.849416 5.664932 6.201394 5.849610 6.937379 27 H 3.376924 4.962914 5.706525 5.311038 6.629729 28 H 2.140252 2.964484 3.911016 3.856981 5.346512 29 H 4.936562 5.212416 4.040829 2.714656 2.150131 30 H 7.237701 7.212815 5.781300 4.662829 3.389536 31 H 8.229211 7.660377 6.079149 5.382435 3.862896 32 H 7.409344 6.353414 4.828176 4.664893 3.384613 33 H 5.162229 3.917858 2.472777 2.702598 2.135767 34 H 6.028438 5.550763 6.054728 5.975857 7.014187 35 H 5.536213 4.997035 5.905319 6.196305 7.429883 36 H 4.775673 4.735959 5.527372 5.459202 6.742716 37 H 5.797304 4.432929 3.633290 3.704035 3.764634 38 H 5.189961 3.499273 2.992108 3.752741 4.110800 39 H 6.723210 5.107956 4.658435 5.145480 5.326384 6 7 8 9 10 6 Al 0.000000 7 O 1.804563 0.000000 8 C 5.441429 3.879426 0.000000 9 C 6.439997 4.978410 1.387968 0.000000 10 C 6.374693 5.112287 2.407018 1.391287 0.000000 11 C 5.288493 4.214543 2.782948 2.409636 1.389222 12 C 4.007764 2.827034 2.419782 2.788819 2.410886 13 C 6.009041 5.812906 5.248485 5.811367 6.260742 14 C 7.138381 7.060212 6.509887 7.049291 7.555079 15 C 7.357683 7.358874 7.189288 7.914200 8.537768 16 C 6.517167 6.511201 6.791552 7.720782 8.413038 17 C 5.258146 5.133987 5.596146 6.612179 7.275716 18 C 1.936970 3.086670 6.494541 7.248136 6.840897 19 O 1.711102 2.966606 6.510101 7.660030 7.796841 20 C 2.798954 2.936825 4.367622 5.221715 5.309141 21 N 2.099969 2.876942 5.122018 5.932758 5.817521 22 C 2.853545 3.673124 6.680959 7.907448 8.241517 23 H 4.419744 3.691128 2.873526 3.579789 3.969303 24 H 5.858852 4.256738 1.084961 2.152465 3.393943 25 H 7.453577 5.958350 2.143574 1.083710 2.151177 26 H 7.355054 6.158879 3.388235 2.147882 1.083851 27 H 5.614126 4.796808 3.866762 3.392392 2.148520 28 H 3.214882 2.360393 3.394698 3.871268 3.399272 29 H 6.151878 5.883912 4.942247 5.273108 5.567659 30 H 8.014339 7.947353 7.127609 7.491475 7.924821 31 H 8.361461 8.418290 8.211810 8.901227 9.540786 32 H 7.009943 7.065675 7.584976 8.593642 9.341720 33 H 4.764461 4.609495 5.556795 6.723263 7.424249 34 H 2.545925 4.020303 7.408346 8.134062 7.675995 35 H 2.547646 3.402244 6.914569 7.704109 7.333930 36 H 2.556293 3.266731 6.135102 6.706443 6.126914 37 H 3.214832 4.106256 6.732279 7.880579 8.186553 38 H 3.174226 3.415553 6.057201 7.355784 7.851295 39 H 3.715746 4.623496 7.708751 8.962036 9.318656 11 12 13 14 15 11 C 0.000000 12 C 1.390851 0.000000 13 C 6.206837 5.697525 0.000000 14 C 7.570257 7.085201 1.389003 0.000000 15 C 8.506811 7.850365 2.404974 1.389371 0.000000 16 C 8.282622 7.435777 2.775762 2.406474 1.390170 17 C 7.061017 6.130687 2.409628 2.783944 2.409977 18 C 5.542503 4.502249 7.521725 8.692517 9.049190 19 O 6.830662 5.507619 6.221213 7.117430 7.015699 20 C 4.581949 3.585286 3.280097 4.493953 4.990692 21 N 4.857952 3.828648 4.282764 5.412655 5.856733 22 C 7.449182 6.132419 5.673730 6.379307 6.050849 23 H 3.769425 3.120016 2.624156 3.997167 4.774310 24 H 3.867822 3.399599 5.225262 6.368875 6.899767 25 H 3.392519 3.872505 6.209611 7.334353 8.205124 26 H 2.146883 3.392104 6.943496 8.181372 9.251196 27 H 1.083814 2.144352 6.854521 8.204020 9.197932 28 H 2.161001 1.082721 6.021457 7.397739 8.094501 29 H 5.562039 5.264425 1.085831 2.147832 3.388942 30 H 8.021128 7.697594 2.145407 1.083848 2.149889 31 H 9.550263 8.924909 3.387229 2.146720 1.084003 32 H 9.192891 8.268572 3.859664 3.389229 2.148596 33 H 7.127754 6.048395 3.383031 3.866399 3.399325 34 H 6.358485 5.390548 7.833040 8.915683 9.243889 35 H 6.055634 5.000257 8.410562 9.589882 9.881703 36 H 4.772500 3.917778 7.505982 8.746379 9.261438 37 H 7.432662 6.205206 4.886091 5.495768 5.178002 38 H 7.198262 5.866354 5.458058 6.192672 5.830907 39 H 8.516558 7.186109 6.543126 7.104737 6.608872 16 17 18 19 20 16 C 0.000000 17 C 1.388689 0.000000 18 C 8.320980 7.091200 0.000000 19 O 5.987241 4.889512 3.196128 0.000000 20 C 4.492413 3.282460 4.249293 3.459972 0.000000 21 N 5.325050 4.175280 3.297809 2.919878 1.153863 22 C 4.903884 3.943796 4.544310 1.396246 3.563737 23 H 4.528110 3.382627 5.789854 5.206465 2.072983 24 H 6.430904 5.302325 7.122816 6.689851 4.731838 25 H 8.097477 7.096891 8.322920 8.596761 6.091615 26 H 9.244342 8.171901 7.687146 8.815093 6.225740 27 H 9.029890 7.827127 5.517842 7.246513 5.091976 28 H 7.604377 6.276252 3.450602 4.840673 3.390159 29 H 3.861568 3.393316 7.474506 6.637284 3.359543 30 H 3.390594 3.867769 9.465941 8.080091 5.296594 31 H 2.149461 3.392088 10.044868 7.920881 6.038219 32 H 1.083907 2.143226 8.852556 6.238205 5.295663 33 H 2.160204 1.082760 6.674652 4.207715 3.349972 34 H 8.561012 7.429075 1.093961 3.417953 4.643618 35 H 9.061353 7.804189 1.094415 3.572654 5.132725 36 H 8.653820 7.400326 1.094791 4.076897 4.309432 37 H 4.136896 3.286183 4.895553 2.073607 3.116528 38 H 4.594225 3.543131 5.015587 2.077367 3.606186 39 H 5.407696 4.645787 5.201085 2.044301 4.626692 21 22 23 24 25 21 N 0.000000 22 C 3.388417 0.000000 23 H 3.130809 5.135805 0.000000 24 H 5.595876 6.665148 3.168850 0.000000 25 H 6.886029 8.742874 4.271967 2.477224 0.000000 26 H 6.710106 9.277744 4.846214 4.288980 2.476774 27 H 5.173052 7.994082 4.551235 4.951626 4.288704 28 H 3.305209 5.658956 3.574237 4.283921 4.954891 29 H 4.319083 6.292991 2.396291 5.093256 5.667324 30 H 6.173985 7.396053 4.680101 7.037203 7.695278 31 H 6.858817 6.887529 5.836999 7.881853 9.131336 32 H 6.037729 5.005145 5.476635 7.140868 8.958876 33 H 4.117575 3.164326 3.701135 5.210074 7.266204 34 H 3.553952 4.737706 6.385446 8.035889 9.208166 35 H 4.263167 4.955180 6.562960 7.500646 8.768247 36 H 3.433591 5.349097 5.603179 6.895015 7.790152 37 H 3.027290 1.100644 4.760845 6.742156 8.690082 38 H 3.727781 1.098910 4.785077 5.902401 8.122689 39 H 4.389144 1.094932 6.200437 7.636407 9.782036 26 27 28 29 30 26 H 0.000000 27 H 2.474718 0.000000 28 H 4.296090 2.488240 0.000000 29 H 6.147707 6.136463 5.658553 0.000000 30 H 8.431829 8.590203 8.053118 2.470189 0.000000 31 H 10.216333 10.229724 9.171718 4.283657 2.476176 32 H 10.205724 9.959866 8.391541 4.945462 4.287068 33 H 8.394533 7.921587 6.113069 4.276241 4.950148 34 H 8.481499 6.244264 4.341427 7.807136 9.652510 35 H 8.186163 6.043466 3.972076 8.398329 10.404740 36 H 6.890313 4.602055 2.836089 7.302401 9.442181 37 H 9.181430 7.955776 5.787094 5.545146 6.479324 38 H 8.912034 7.867254 5.552266 6.115033 7.252152 39 H 10.360250 9.045639 6.676004 7.235528 8.121347 31 32 33 34 35 31 H 0.000000 32 H 2.476940 0.000000 33 H 4.297687 2.489035 0.000000 34 H 10.188316 9.063326 7.063326 0.000000 35 H 10.881649 9.525142 7.273470 1.763243 0.000000 36 H 10.281218 9.290585 7.096377 1.765900 1.762317 37 H 5.995130 4.320039 2.740882 4.975350 5.500589 38 H 6.697937 4.678841 2.591721 5.409429 5.353106 39 H 7.338131 5.303774 3.825636 5.270115 5.488397 36 37 38 39 36 H 0.000000 37 H 5.591113 0.000000 38 H 5.728075 1.772839 0.000000 39 H 6.111880 1.770690 1.776056 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2881764 0.2199154 0.1473421 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.8017982062 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7707019569 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46510294 A.U. after 6 cycles Convg = 0.6849D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14839282D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019965 0.000012638 -0.000011727 2 16 0.000021806 0.000048116 0.000015975 3 7 0.000005713 -0.000032959 -0.000035368 4 6 -0.000006541 -0.000028035 -0.000033572 5 6 -0.000006863 -0.000029554 -0.000026994 6 13 -0.000126191 -0.000007703 0.000149096 7 8 -0.000043845 0.000013646 0.000069198 8 6 -0.000130365 -0.000000030 0.000087759 9 6 -0.000087540 0.000003338 0.000063837 10 6 0.000111213 0.000024908 -0.000072282 11 6 0.000260811 0.000036554 -0.000172591 12 6 0.000208800 0.000034303 -0.000145678 13 6 0.000002734 0.000025642 0.000033673 14 6 0.000003352 0.000059039 0.000083703 15 6 -0.000005185 0.000035811 0.000068686 16 6 -0.000013949 -0.000023065 0.000004892 17 6 -0.000014079 -0.000052004 -0.000040570 18 6 -0.000136321 -0.000105916 0.000255402 19 8 0.000047010 0.000041490 -0.000060437 20 6 -0.000056668 -0.000013008 -0.000031035 21 7 -0.000163307 0.000019618 -0.000007952 22 6 0.000144929 -0.000036287 -0.000182850 23 1 -0.000000172 -0.000001412 -0.000001467 24 1 -0.000019198 -0.000000124 0.000017575 25 1 -0.000014758 0.000001225 0.000011859 26 1 0.000011021 0.000002139 -0.000007393 27 1 0.000028319 0.000002884 -0.000024700 28 1 0.000021997 -0.000000218 -0.000017064 29 1 0.000000585 0.000003588 0.000003281 30 1 0.000001051 0.000008108 0.000009043 31 1 -0.000000017 0.000004685 0.000007790 32 1 -0.000001717 -0.000002913 -0.000000212 33 1 -0.000001348 -0.000005917 -0.000005021 34 1 -0.000013936 -0.000007000 0.000014147 35 1 -0.000004558 -0.000014127 0.000031055 36 1 -0.000022732 -0.000007217 0.000020752 37 1 -0.000061889 0.000062690 0.000060036 38 1 0.000015046 -0.000116100 -0.000000892 39 1 0.000026828 0.000043168 -0.000129955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260811 RMS 0.000067874 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001118 Magnitude of corrector gradient = 0.0007273597 Magnitude of analytic gradient = 0.0007341699 Magnitude of difference = 0.0001249328 Angle between gradients (degrees)= 9.7928 Pt 36 Step number 7 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913500 -1.381307 -0.656836 2 16 0 1.094574 0.004776 -1.504891 3 7 0 -0.450079 -0.167277 -1.190218 4 6 0 -0.882820 -0.579933 0.132341 5 6 0 -2.393832 -0.723338 0.207734 6 13 0 1.306521 2.551705 0.390826 7 8 0 1.792819 1.198835 -0.699914 8 6 0 1.657471 -2.649920 -1.167675 9 6 0 2.190560 -3.760704 -0.528587 10 6 0 2.961014 -3.600312 0.618740 11 6 0 3.208195 -2.328773 1.120764 12 6 0 2.689652 -1.208798 0.479486 13 6 0 -2.958184 -1.620252 1.108562 14 6 0 -4.338997 -1.741648 1.197711 15 6 0 -5.156464 -0.964652 0.386306 16 6 0 -4.590889 -0.070003 -0.514971 17 6 0 -3.210702 0.052451 -0.607426 18 6 0 2.814449 3.191304 1.424721 19 8 0 0.124338 3.610081 -0.249619 20 6 0 -0.424858 0.463069 1.079286 21 7 0 0.080340 1.356514 1.606478 22 6 0 -1.142319 3.404788 -0.800017 23 1 0 -0.415072 -1.518167 0.469483 24 1 0 1.041035 -2.766562 -2.052849 25 1 0 2.003243 -4.751525 -0.925588 26 1 0 3.373926 -4.469249 1.117925 27 1 0 3.811481 -2.203714 2.012417 28 1 0 2.889760 -0.209299 0.844494 29 1 0 -2.318854 -2.232482 1.737418 30 1 0 -4.774616 -2.446494 1.896389 31 1 0 -6.234092 -1.060587 0.453945 32 1 0 -5.226943 0.533658 -1.152060 33 1 0 -2.751066 0.729370 -1.316571 34 1 0 2.494191 3.897298 2.196566 35 1 0 3.540943 3.708461 0.790290 36 1 0 3.344280 2.373645 1.923983 37 1 0 -1.845602 2.990388 -0.061697 38 1 0 -1.116520 2.713404 -1.653775 39 1 0 -1.553087 4.358639 -1.146885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819633 0.000000 3 N 2.710142 1.585741 0.000000 4 C 3.014035 2.632964 1.451452 0.000000 5 C 4.442243 3.953759 2.457977 1.519674 0.000000 6 Al 4.115168 3.182061 3.602528 3.829776 4.944901 7 O 2.583322 1.600409 2.671564 3.318992 4.695383 8 C 1.391361 2.734589 3.256653 3.525332 4.692177 9 C 2.398903 4.041434 4.508152 4.472112 5.548370 10 C 2.765567 4.581492 5.166586 4.912671 6.092642 11 C 2.394533 4.099623 4.836907 4.557612 5.898623 12 C 1.386866 2.820424 3.705481 3.643973 5.113838 13 C 5.187199 5.088782 3.699475 2.518414 1.390841 14 C 6.531685 6.314883 4.827476 3.798651 2.408458 15 C 7.158642 6.602416 5.027057 4.298435 2.778895 16 C 6.636771 5.771484 4.196633 3.798529 2.403374 17 C 5.321237 4.398081 2.830012 2.523134 1.390544 18 C 5.104250 4.657742 5.364244 5.437120 6.628097 19 O 5.317978 3.938945 3.934859 4.326255 5.032780 20 C 3.447284 3.032602 2.355551 1.481313 2.458460 21 N 3.997341 3.540689 3.228744 2.617362 3.521902 22 C 5.680250 4.130450 3.659386 4.100565 4.429816 23 H 2.590285 2.914882 2.140265 1.101243 2.148432 24 H 2.151506 2.825499 3.118307 3.641102 4.591658 25 H 3.382107 4.876851 5.206164 5.181771 6.070007 26 H 3.849416 5.664937 6.201411 5.849619 6.937387 27 H 3.376921 4.962909 5.706561 5.311103 6.629804 28 H 2.140252 2.964478 3.911054 3.857057 5.346592 29 H 4.936575 5.212425 4.040847 2.714661 2.150132 30 H 7.237712 7.212823 5.781314 4.662831 3.389535 31 H 8.229214 7.660377 6.079152 5.382432 3.862894 32 H 7.409337 6.353407 4.828168 4.664888 3.384612 33 H 5.162208 3.917837 2.472748 2.702585 2.135763 34 H 6.028497 5.550805 6.054734 5.975853 7.014164 35 H 5.536107 4.996985 5.905253 6.196200 7.429790 36 H 4.775712 4.736021 5.527359 5.459119 6.742607 37 H 5.796271 4.431853 3.632065 3.702944 3.763630 38 H 5.190527 3.499681 2.992884 3.753784 4.111927 39 H 6.723419 5.108268 4.658586 5.145403 5.326194 6 7 8 9 10 6 Al 0.000000 7 O 1.804565 0.000000 8 C 5.441414 3.879437 0.000000 9 C 6.439980 4.978411 1.387968 0.000000 10 C 6.374685 5.112274 2.407020 1.391289 0.000000 11 C 5.288500 4.214519 2.782954 2.409640 1.389222 12 C 4.007780 2.827011 2.419786 2.788822 2.410885 13 C 6.009000 5.812905 5.248404 5.811312 6.260788 14 C 7.138334 7.060211 6.509811 7.049241 7.555130 15 C 7.357647 7.358878 7.189208 7.914145 8.537809 16 C 6.517152 6.511212 6.791465 7.720719 8.413063 17 C 5.258145 5.134002 5.596053 6.612110 7.275730 18 C 1.936975 3.086703 6.494537 7.248107 6.840843 19 O 1.711107 2.966598 6.510064 7.659997 7.796829 20 C 2.798937 2.936834 4.367565 5.221678 5.309171 21 N 2.099955 2.876959 5.121989 5.932743 5.817562 22 C 2.853537 3.673048 6.680830 7.907340 8.241458 23 H 4.419720 3.691121 2.873427 3.579725 3.969328 24 H 5.858839 4.256758 1.084958 2.152464 3.393943 25 H 7.453559 5.958355 2.143574 1.083708 2.151178 26 H 7.355041 6.158865 3.388236 2.147881 1.083851 27 H 5.614124 4.796777 3.866761 3.392389 2.148515 28 H 3.214903 2.360364 3.394700 3.871267 3.399266 29 H 6.151837 5.883908 4.942164 5.273050 5.567711 30 H 8.014296 7.947353 7.127525 7.491417 7.924875 31 H 8.361429 8.418295 8.211723 8.901166 9.540824 32 H 7.009934 7.065689 7.584892 8.593580 9.341739 33 H 4.764465 4.609507 5.556705 6.723194 7.424246 34 H 2.545953 4.020351 7.408392 8.134103 7.676041 35 H 2.547606 3.402186 6.914484 7.703985 7.333751 36 H 2.556313 3.266810 6.135135 6.706445 6.126885 37 H 3.214514 4.105495 6.731105 7.879456 8.185589 38 H 3.174534 3.415849 6.057769 7.356419 7.851982 39 H 3.715767 4.623768 7.708957 8.962193 9.318769 11 12 13 14 15 11 C 0.000000 12 C 1.390851 0.000000 13 C 6.206962 5.697638 0.000000 14 C 7.570386 7.085314 1.389003 0.000000 15 C 8.506925 7.850467 2.404974 1.389371 0.000000 16 C 8.282716 7.435864 2.775763 2.406475 1.390170 17 C 7.061099 6.130768 2.409630 2.783947 2.409978 18 C 5.542443 4.502215 7.521590 8.692372 9.049074 19 O 6.830674 5.507634 6.221172 7.117382 7.015658 20 C 4.582049 3.585397 3.280065 4.493917 4.990662 21 N 4.858058 3.828765 4.282719 5.412599 5.856684 22 C 7.449167 6.132398 5.673717 6.379300 6.050845 23 H 3.769524 3.120116 2.624169 3.997180 4.774317 24 H 3.867824 3.399601 5.225161 6.368778 6.899664 25 H 3.392520 3.872506 6.209541 7.334287 8.205052 26 H 2.146885 3.392105 6.943522 8.181403 9.251218 27 H 1.083808 2.144349 6.854615 8.204117 9.198019 28 H 2.160994 1.082715 6.021542 7.397823 8.094580 29 H 5.562176 5.264547 1.085830 2.147831 3.388942 30 H 8.021267 7.697714 2.145407 1.083846 2.149887 31 H 9.550378 8.925011 3.387229 2.146722 1.084002 32 H 9.192976 8.268651 3.859665 3.389231 2.148598 33 H 7.127807 6.048449 3.383030 3.866402 3.399330 34 H 6.358546 5.390620 7.832975 8.915597 9.243815 35 H 6.055421 5.000073 8.410418 9.589741 9.881603 36 H 4.772464 3.917781 7.505809 8.746190 9.261281 37 H 7.431860 6.204399 4.885217 5.495024 5.177341 38 H 7.198943 5.866977 5.459195 6.193773 5.831911 39 H 8.516661 7.186256 6.542819 7.104359 6.608512 16 17 18 19 20 16 C 0.000000 17 C 1.388689 0.000000 18 C 8.320911 7.091154 0.000000 19 O 5.987219 4.889504 3.196168 0.000000 20 C 4.492398 3.282459 4.249200 3.459955 0.000000 21 N 5.325023 4.175274 3.297703 2.919863 1.153862 22 C 4.903882 3.943788 4.544342 1.396246 3.563739 23 H 4.528110 3.382621 5.789767 5.206438 2.072982 24 H 6.430791 5.302203 7.122827 6.689810 4.731769 25 H 8.097397 7.096805 8.322892 8.596724 6.091567 26 H 9.244350 8.171900 7.687081 8.815077 6.225754 27 H 9.029963 7.827191 5.517760 7.246519 5.092056 28 H 7.604450 6.276323 3.450570 4.840693 3.390265 29 H 3.861569 3.393318 7.474358 6.637247 3.359517 30 H 3.390593 3.867770 9.465788 8.080050 5.296566 31 H 2.149459 3.392086 10.044754 7.920845 6.038194 32 H 1.083907 2.143225 8.852507 6.238188 5.295651 33 H 2.160211 1.082761 6.674636 4.207711 3.349969 34 H 8.560973 7.429066 1.093955 3.417970 4.643607 35 H 9.061302 7.804149 1.094417 3.572713 5.132608 36 H 8.653717 7.400254 1.094782 4.076928 4.309317 37 H 4.136188 3.285238 4.895496 2.073644 3.115717 38 H 4.595158 3.544167 5.015780 2.077357 3.607219 39 H 5.407442 4.645639 5.201077 2.044304 4.626468 21 22 23 24 25 21 N 0.000000 22 C 3.388442 0.000000 23 H 3.130811 5.135757 0.000000 24 H 5.595835 6.664997 3.168738 0.000000 25 H 6.886004 8.742755 4.271893 2.477224 0.000000 26 H 6.710134 9.277684 4.846222 4.288978 2.476771 27 H 5.173144 7.994073 4.551304 4.951622 4.288699 28 H 3.305334 5.658949 3.574309 4.283921 4.954888 29 H 4.319047 6.292982 2.396308 5.093155 5.667248 30 H 6.173938 7.396059 4.680115 7.037096 7.695199 31 H 6.858772 6.887536 5.837004 7.881742 9.131255 32 H 6.037705 5.005145 5.476632 7.140759 8.958797 33 H 4.117570 3.164294 3.701119 5.209960 7.266122 34 H 3.553936 4.737750 6.385443 8.035933 9.208203 35 H 4.263050 4.955223 6.562820 7.500594 8.768131 36 H 3.433463 5.349112 5.603079 6.895061 7.790153 37 H 3.026814 1.100659 4.759794 6.740908 8.688908 38 H 3.728656 1.098900 4.786068 5.902909 8.123321 39 H 4.388833 1.094934 6.200369 7.636671 9.782206 26 27 28 29 30 26 H 0.000000 27 H 2.474716 0.000000 28 H 4.296086 2.488233 0.000000 29 H 6.147735 6.136567 5.658643 0.000000 30 H 8.431861 8.590312 8.053210 2.470190 0.000000 31 H 10.216353 10.229815 9.171799 4.283658 2.476177 32 H 10.205727 9.959932 8.391608 4.945462 4.287068 33 H 8.394518 7.921626 6.113119 4.276239 4.950149 34 H 8.481539 6.244318 4.341510 7.807075 9.652427 35 H 8.185975 6.043227 3.971879 8.398159 10.404588 36 H 6.890269 4.601990 2.836104 7.302212 9.441979 37 H 9.180477 7.955076 5.786435 5.544290 6.478650 38 H 8.912740 7.867923 5.552821 6.116174 7.253267 39 H 10.360330 9.045676 6.676117 7.235225 8.120936 31 32 33 34 35 31 H 0.000000 32 H 2.476938 0.000000 33 H 4.297691 2.489043 0.000000 34 H 10.188242 9.063293 7.063329 0.000000 35 H 10.881556 9.525121 7.273460 1.763225 0.000000 36 H 10.281059 9.290504 7.096342 1.765919 1.762291 37 H 5.994592 4.319477 2.739850 4.975544 5.500580 38 H 6.698884 4.679593 2.592651 5.409618 5.353088 39 H 7.337744 5.303558 3.825643 5.269911 5.488581 36 37 38 39 36 H 0.000000 37 H 5.590900 0.000000 38 H 5.728396 1.772849 0.000000 39 H 6.111844 1.770680 1.776043 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2881790 0.2199144 0.1473431 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.8039128110 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7728163966 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46510292 A.U. after 5 cycles Convg = 0.7767D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14837420D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021040 0.000012562 -0.000011676 2 16 0.000022226 0.000048427 0.000016744 3 7 0.000006276 -0.000035489 -0.000035649 4 6 -0.000006631 -0.000028259 -0.000033048 5 6 -0.000007011 -0.000028966 -0.000026434 6 13 -0.000127245 -0.000009618 0.000153618 7 8 -0.000044188 0.000014517 0.000069392 8 6 -0.000122765 0.000001944 0.000087112 9 6 -0.000082502 0.000005669 0.000062630 10 6 0.000108520 0.000024912 -0.000072307 11 6 0.000251166 0.000033651 -0.000172528 12 6 0.000202355 0.000030244 -0.000143856 13 6 0.000002522 0.000025076 0.000032312 14 6 0.000003417 0.000057734 0.000080366 15 6 -0.000004425 0.000034576 0.000066469 16 6 -0.000013675 -0.000022232 0.000005318 17 6 -0.000014335 -0.000050281 -0.000038579 18 6 -0.000133761 -0.000100367 0.000240778 19 8 0.000044905 0.000040164 -0.000060381 20 6 -0.000056666 -0.000013013 -0.000030742 21 7 -0.000163908 0.000018420 -0.000006784 22 6 0.000139922 -0.000031187 -0.000176160 23 1 -0.000000099 -0.000001895 -0.000001770 24 1 -0.000023215 -0.000000463 0.000017489 25 1 -0.000017007 0.000000141 0.000012908 26 1 0.000012467 0.000002330 -0.000008023 27 1 0.000034671 0.000003968 -0.000023868 28 1 0.000025532 0.000003336 -0.000018480 29 1 0.000000927 0.000004021 0.000004021 30 1 0.000000830 0.000009007 0.000011056 31 1 -0.000000421 0.000005364 0.000009090 32 1 -0.000001800 -0.000003400 -0.000000254 33 1 -0.000001149 -0.000006488 -0.000006117 34 1 -0.000016095 -0.000007982 0.000018042 35 1 -0.000003249 -0.000013066 0.000031354 36 1 -0.000023466 -0.000011000 0.000025231 37 1 -0.000056357 0.000064140 0.000055669 38 1 0.000013806 -0.000119576 -0.000003740 39 1 0.000029388 0.000043079 -0.000129203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251166 RMS 0.000066346 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000357 Magnitude of corrector gradient = 0.0007057650 Magnitude of analytic gradient = 0.0007176461 Magnitude of difference = 0.0001148013 Angle between gradients (degrees)= 9.2026 Pt 36 Step number 8 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913500 -1.381313 -0.656818 2 16 0 1.094573 0.004758 -1.504888 3 7 0 -0.450078 -0.167305 -1.190207 4 6 0 -0.882821 -0.579925 0.132364 5 6 0 -2.393836 -0.723319 0.207752 6 13 0 1.306549 2.551706 0.390805 7 8 0 1.792814 1.198832 -0.699940 8 6 0 1.657641 -2.649903 -1.167773 9 6 0 2.190687 -3.760696 -0.528667 10 6 0 2.960920 -3.600339 0.618798 11 6 0 3.207932 -2.328821 1.120939 12 6 0 2.689440 -1.208836 0.479641 13 6 0 -2.958194 -1.620294 1.108512 14 6 0 -4.339007 -1.741723 1.197613 15 6 0 -5.156468 -0.964697 0.386233 16 6 0 -4.590886 -0.069977 -0.514968 17 6 0 -3.210701 0.052510 -0.607376 18 6 0 2.814639 3.191448 1.424349 19 8 0 0.124338 3.610077 -0.249581 20 6 0 -0.424828 0.463072 1.079303 21 7 0 0.080413 1.356495 1.606486 22 6 0 -1.142419 3.404881 -0.799763 23 1 0 -0.415087 -1.518162 0.469516 24 1 0 1.041382 -2.766523 -2.053065 25 1 0 2.003509 -4.751500 -0.925764 26 1 0 3.373789 -4.469284 1.118003 27 1 0 3.811033 -2.203786 2.012712 28 1 0 2.889419 -0.209356 0.844760 29 1 0 -2.318870 -2.232556 1.737340 30 1 0 -4.774631 -2.446626 1.896228 31 1 0 -6.234095 -1.060666 0.453826 32 1 0 -5.226935 0.533711 -1.152037 33 1 0 -2.751062 0.729484 -1.316464 34 1 0 2.494547 3.897345 2.196344 35 1 0 3.540779 3.708786 0.789684 36 1 0 3.344818 2.373869 1.923333 37 1 0 -1.846237 2.992371 -0.060455 38 1 0 -1.117015 2.711743 -1.652472 39 1 0 -1.552363 4.358757 -1.148477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819631 0.000000 3 N 2.710133 1.585742 0.000000 4 C 3.014042 2.632971 1.451453 0.000000 5 C 4.442250 3.953761 2.457974 1.519674 0.000000 6 Al 4.115160 3.182064 3.602549 3.829784 4.944911 7 O 2.583325 1.600405 2.671565 3.318996 4.695382 8 C 1.391352 2.734578 3.256728 3.525495 4.692362 9 C 2.398900 4.041425 4.508186 4.472217 5.548497 10 C 2.765567 4.581486 5.166539 4.912623 6.092586 11 C 2.394524 4.099615 4.836795 4.557432 5.898419 12 C 1.386856 2.820419 3.705367 3.643786 5.113642 13 C 5.187187 5.088770 3.699450 2.518413 1.390839 14 C 6.531666 6.314863 4.827447 3.798651 2.408456 15 C 7.158629 6.602400 5.027037 4.298436 2.778894 16 C 6.636774 5.771479 4.196631 3.798530 2.403375 17 C 5.321253 4.398089 2.830026 2.523135 1.390544 18 C 5.104258 4.657688 5.364280 5.437250 6.628252 19 O 5.317980 3.938969 3.934888 4.326242 5.032760 20 C 3.447267 3.032602 2.355565 1.481315 2.458478 21 N 3.997292 3.540673 3.228758 2.617361 3.521930 22 C 5.680380 4.130638 3.659548 4.100601 4.429804 23 H 2.590305 2.914899 2.140262 1.101243 2.148428 24 H 2.151488 2.825477 3.118479 3.641410 4.592025 25 H 3.382099 4.876836 5.206233 5.181947 6.070234 26 H 3.849416 5.664930 6.201356 5.849558 6.937312 27 H 3.376905 4.962896 5.706401 5.310829 6.629484 28 H 2.140243 2.964484 3.910895 3.856764 5.346281 29 H 4.936554 5.212409 4.040814 2.714659 2.150130 30 H 7.237682 7.212797 5.781276 4.662829 3.389532 31 H 8.229195 7.660356 6.079127 5.382432 3.862893 32 H 7.409343 6.353405 4.828171 4.664889 3.384612 33 H 5.162242 3.917862 2.472792 2.702588 2.135763 34 H 6.028463 5.550791 6.054826 5.975999 7.014365 35 H 5.536199 4.996880 5.905166 6.196236 7.429794 36 H 4.775692 4.735925 5.527470 5.459432 6.742991 37 H 5.798309 4.434026 3.634439 3.704949 3.765389 38 H 5.189263 3.498667 2.991222 3.751741 4.109788 39 H 6.723268 5.107897 4.658541 5.145816 5.326812 6 7 8 9 10 6 Al 0.000000 7 O 1.804563 0.000000 8 C 5.441431 3.879420 0.000000 9 C 6.439997 4.978409 1.387968 0.000000 10 C 6.374683 5.112297 2.407010 1.391276 0.000000 11 C 5.288468 4.214557 2.782930 2.409617 1.389215 12 C 4.007737 2.827050 2.419763 2.788805 2.410882 13 C 6.009054 5.812921 5.248572 5.811425 6.260695 14 C 7.138401 7.060227 6.509964 7.049341 7.555025 15 C 7.357696 7.358882 7.189363 7.914249 8.537720 16 C 6.517161 6.511200 6.791632 7.720837 8.413005 17 C 5.258126 5.133984 5.596234 6.612241 7.275692 18 C 1.936961 3.086624 6.494545 7.248165 6.840955 19 O 1.711101 2.966604 6.510103 7.660025 7.796818 20 C 2.798945 2.936833 4.367681 5.221753 5.309111 21 N 2.099957 2.876939 5.122049 5.932772 5.817477 22 C 2.853559 3.673174 6.681031 7.907502 8.241529 23 H 4.419735 3.691140 2.873631 3.579859 3.969278 24 H 5.858871 4.256716 1.084950 2.152457 3.393924 25 H 7.453585 5.958342 2.143572 1.083703 2.151157 26 H 7.355039 6.158891 3.388227 2.147871 1.083851 27 H 5.614066 4.796822 3.866730 3.392359 2.148499 28 H 3.214812 2.360431 3.394678 3.871247 3.399255 29 H 6.151909 5.883936 4.942317 5.273149 5.567597 30 H 8.014386 7.947377 7.127661 7.491499 7.924748 31 H 8.361490 8.418300 8.211867 8.901259 9.540725 32 H 7.009927 7.065667 7.585053 8.593697 9.341690 33 H 4.764397 4.609469 5.556891 6.723335 7.424240 34 H 2.545987 4.020306 7.408383 8.134101 7.676028 35 H 2.547493 3.402092 6.914533 7.704152 7.334080 36 H 2.556327 3.266648 6.135127 6.706506 6.127018 37 H 3.215258 4.107118 6.733392 7.881618 8.187427 38 H 3.173997 3.415161 6.056475 7.355019 7.850515 39 H 3.715939 4.623475 7.708814 8.962149 9.318808 11 12 13 14 15 11 C 0.000000 12 C 1.390850 0.000000 13 C 6.206713 5.697416 0.000000 14 C 7.570129 7.085091 1.389002 0.000000 15 C 8.506692 7.850261 2.404974 1.389370 0.000000 16 C 8.282520 7.435683 2.775761 2.406472 1.390168 17 C 7.060925 6.130600 2.409627 2.783941 2.409974 18 C 5.542572 4.502293 7.521850 8.692654 9.049297 19 O 6.830621 5.507579 6.221190 7.117414 7.015677 20 C 4.581850 3.585183 3.280123 4.493986 4.990719 21 N 4.857848 3.828540 4.282801 5.412708 5.856780 22 C 7.449160 6.132405 5.673706 6.379280 6.050817 23 H 3.769322 3.119915 2.624146 3.997155 4.774301 24 H 3.867792 3.399570 5.225516 6.369122 6.900007 25 H 3.392492 3.872484 6.209769 7.334508 8.205272 26 H 2.146881 3.392103 6.943403 8.181268 9.251102 27 H 1.083801 2.144343 6.854231 8.203721 9.197655 28 H 2.160985 1.082712 6.021204 7.397486 8.094263 29 H 5.561903 5.264311 1.085830 2.147831 3.388941 30 H 8.020990 7.697480 2.145406 1.083845 2.149884 31 H 9.550138 8.924802 3.387229 2.146722 1.084002 32 H 9.192796 8.268484 3.859663 3.389228 2.148596 33 H 7.127677 6.048317 3.383027 3.866396 3.399323 34 H 6.358502 5.390559 7.833269 8.915941 9.244132 35 H 6.055841 5.000390 8.410552 9.589863 9.881614 36 H 4.772616 3.917849 7.506346 8.746767 9.261779 37 H 7.433398 6.205981 4.886677 5.496206 5.178373 38 H 7.197518 5.865658 5.457061 6.191734 5.830069 39 H 8.516711 7.186219 6.543654 7.105306 6.609392 16 17 18 19 20 16 C 0.000000 17 C 1.388688 0.000000 18 C 8.321036 7.091231 0.000000 19 O 5.987200 4.889456 3.196094 0.000000 20 C 4.492424 3.282458 4.249382 3.459936 0.000000 21 N 5.325075 4.175284 3.297911 2.919854 1.153861 22 C 4.903843 3.943754 4.544286 1.396237 3.563715 23 H 4.528106 3.382627 5.789928 5.206431 2.072974 24 H 6.431139 5.302563 7.122798 6.689884 4.731995 25 H 8.097621 7.097032 8.322943 8.596771 6.091705 26 H 9.244270 8.171845 7.687217 8.815060 6.225682 27 H 9.029649 7.826907 5.517927 7.246427 5.091749 28 H 7.604160 6.276045 3.450649 4.840591 3.389898 29 H 3.861567 3.393314 7.474671 6.637280 3.359586 30 H 3.390588 3.867763 9.466128 8.080102 5.296649 31 H 2.149456 3.392082 10.044998 7.920877 6.038259 32 H 1.083907 2.143224 8.852584 6.238155 5.295667 33 H 2.160205 1.082760 6.674606 4.207610 3.349932 34 H 8.561203 7.429229 1.093950 3.418035 4.643787 35 H 9.061188 7.804012 1.094402 3.572378 5.132697 36 H 8.654079 7.400542 1.094764 4.076917 4.309729 37 H 4.137349 3.286893 4.895717 2.073763 3.117179 38 H 4.593437 3.542212 5.015461 2.077514 3.605307 39 H 5.408109 4.646142 5.201227 2.044471 4.627170 21 22 23 24 25 21 N 0.000000 22 C 3.388397 0.000000 23 H 3.130795 5.135799 0.000000 24 H 5.595985 6.665281 3.169088 0.000000 25 H 6.886086 8.742956 4.272106 2.477222 0.000000 26 H 6.710040 9.277738 4.846156 4.288961 2.476751 27 H 5.172828 7.993988 4.551003 4.951583 4.288663 28 H 3.304940 5.658876 3.574010 4.283892 4.954863 29 H 4.319140 6.292982 2.396273 5.093484 5.667465 30 H 6.174070 7.396044 4.680083 7.037419 7.695406 31 H 6.858885 6.887508 5.836985 7.882069 9.131464 32 H 6.037745 5.005096 5.476632 7.141092 8.959016 33 H 4.117528 3.164248 3.701138 5.210305 7.266346 34 H 3.554137 4.737794 6.385579 8.035937 9.208213 35 H 4.263164 4.954900 6.562954 7.500521 8.768260 36 H 3.433916 5.349161 5.603425 6.895011 7.790208 37 H 3.027667 1.100954 4.761719 6.743418 8.691193 38 H 3.727109 1.099181 4.784103 5.901741 8.121931 39 H 4.389688 1.095233 6.200765 7.636452 9.782158 26 27 28 29 30 26 H 0.000000 27 H 2.474705 0.000000 28 H 4.296075 2.488220 0.000000 29 H 6.147592 6.136152 5.658296 0.000000 30 H 8.431698 8.589888 8.052865 2.470190 0.000000 31 H 10.216224 10.229440 9.171481 4.283658 2.476175 32 H 10.205659 9.959638 8.391338 4.945460 4.287063 33 H 8.394499 7.921401 6.112884 4.276236 4.950141 34 H 8.481530 6.244250 4.341393 7.807390 9.652822 35 H 8.186361 6.043785 3.972296 8.398397 10.404786 36 H 6.890438 4.602203 2.836152 7.302815 9.442635 37 H 9.182251 7.956304 5.787652 5.545748 6.479722 38 H 8.911229 7.866490 5.551622 6.114031 7.251221 39 H 10.360416 9.045779 6.676083 7.236082 8.121975 31 32 33 34 35 31 H 0.000000 32 H 2.476934 0.000000 33 H 4.297683 2.489037 0.000000 34 H 10.188593 9.063496 7.063397 0.000000 35 H 10.881573 9.524924 7.273195 1.763192 0.000000 36 H 10.281588 9.290803 7.096481 1.765920 1.762260 37 H 5.995406 4.320380 2.741701 4.975391 5.500538 38 H 6.697169 4.678215 2.590823 5.409474 5.352874 39 H 7.338674 5.304099 3.825797 5.270504 5.488081 36 37 38 39 36 H 0.000000 37 H 5.591512 0.000000 38 H 5.727870 1.773425 0.000000 39 H 6.112133 1.771204 1.776568 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2881754 0.2199166 0.1473418 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.8003069419 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7692103080 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46510281 A.U. after 6 cycles Convg = 0.8468D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14839236D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017790 0.000014773 -0.000015496 2 16 0.000023255 0.000045671 0.000015148 3 7 0.000005489 -0.000030392 -0.000034926 4 6 -0.000006689 -0.000029271 -0.000032818 5 6 -0.000006345 -0.000028684 -0.000027407 6 13 -0.000127004 -0.000010778 0.000151548 7 8 -0.000045665 0.000013980 0.000070322 8 6 -0.000122800 -0.000002285 0.000085932 9 6 -0.000086740 0.000005428 0.000055597 10 6 0.000111761 0.000021840 -0.000067417 11 6 0.000251518 0.000038299 -0.000170309 12 6 0.000205909 0.000030806 -0.000136515 13 6 0.000002587 0.000023801 0.000032821 14 6 0.000003169 0.000057332 0.000080556 15 6 -0.000005083 0.000034292 0.000066835 16 6 -0.000013632 -0.000021266 0.000004722 17 6 -0.000013064 -0.000049643 -0.000038614 18 6 -0.000142010 -0.000098287 0.000243368 19 8 0.000038193 0.000044004 -0.000065651 20 6 -0.000058296 -0.000014183 -0.000032995 21 7 -0.000162366 0.000021947 -0.000006467 22 6 0.000010348 -0.000031240 -0.000222225 23 1 0.000000098 -0.000001974 -0.000002149 24 1 -0.000026555 -0.000002075 0.000013242 25 1 -0.000018675 -0.000002784 0.000010622 26 1 0.000012932 0.000002498 -0.000007821 27 1 0.000037788 0.000005353 -0.000020215 28 1 0.000027187 0.000006323 -0.000018154 29 1 0.000000853 0.000003874 0.000004332 30 1 0.000000587 0.000008411 0.000012212 31 1 -0.000000707 0.000005373 0.000009522 32 1 -0.000001711 -0.000003262 -0.000000371 33 1 -0.000002894 -0.000007139 -0.000006447 34 1 -0.000018237 -0.000007856 0.000020795 35 1 0.000004983 -0.000008116 0.000024842 36 1 -0.000019138 -0.000018383 0.000031349 37 1 0.000049246 0.000127075 -0.000087514 38 1 -0.000011492 -0.000010520 0.000135175 39 1 0.000085409 -0.000132943 -0.000075429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251518 RMS 0.000068348 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001814 Magnitude of corrector gradient = 0.0007026568 Magnitude of analytic gradient = 0.0007392968 Magnitude of difference = 0.0002382347 Angle between gradients (degrees)= 18.7974 Pt 36 Step number 9 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913500 -1.381311 -0.656830 2 16 0 1.094575 0.004768 -1.504890 3 7 0 -0.450079 -0.167288 -1.190218 4 6 0 -0.882821 -0.579936 0.132344 5 6 0 -2.393834 -0.723337 0.207734 6 13 0 1.306528 2.551711 0.390815 7 8 0 1.792811 1.198831 -0.699918 8 6 0 1.657511 -2.649918 -1.167699 9 6 0 2.190590 -3.760704 -0.528608 10 6 0 2.960995 -3.600320 0.618754 11 6 0 3.208137 -2.328784 1.120808 12 6 0 2.689604 -1.208807 0.479527 13 6 0 -2.958187 -1.620267 1.108546 14 6 0 -4.339000 -1.741667 1.197687 15 6 0 -5.156467 -0.964663 0.386291 16 6 0 -4.590891 -0.069998 -0.514969 17 6 0 -3.210704 0.052463 -0.607416 18 6 0 2.814496 3.191334 1.424636 19 8 0 0.124350 3.610097 -0.249616 20 6 0 -0.424853 0.463068 1.079286 21 7 0 0.080351 1.356510 1.606476 22 6 0 -1.142346 3.404830 -0.799939 23 1 0 -0.415076 -1.518172 0.469486 24 1 0 1.041071 -2.766560 -2.052876 25 1 0 2.003275 -4.751525 -0.925616 26 1 0 3.373924 -4.469255 1.117927 27 1 0 3.811453 -2.203722 2.012449 28 1 0 2.889738 -0.209301 0.844517 29 1 0 -2.318858 -2.232493 1.737406 30 1 0 -4.774619 -2.446503 1.896378 31 1 0 -6.234095 -1.060588 0.453943 32 1 0 -5.226945 0.533667 -1.152055 33 1 0 -2.751072 0.729380 -1.316565 34 1 0 2.494220 3.897270 2.196534 35 1 0 3.540969 3.708542 0.790215 36 1 0 3.344345 2.373663 1.923881 37 1 0 -1.845658 2.990825 -0.061518 38 1 0 -1.116691 2.713150 -1.653405 39 1 0 -1.552933 4.358575 -1.147142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819631 0.000000 3 N 2.710140 1.585742 0.000000 4 C 3.014034 2.632965 1.451452 0.000000 5 C 4.442243 3.953760 2.457976 1.519674 0.000000 6 Al 4.115171 3.182066 3.602539 3.829787 4.944911 7 O 2.583322 1.600406 2.671559 3.318987 4.695376 8 C 1.391360 2.734584 3.256669 3.525368 4.692220 9 C 2.398903 4.041430 4.508159 4.472136 5.548400 10 C 2.765567 4.581489 5.166576 4.912660 6.092631 11 C 2.394533 4.099622 4.836884 4.557572 5.898580 12 C 1.386867 2.820424 3.705458 3.643931 5.113794 13 C 5.187195 5.088779 3.699469 2.518413 1.390841 14 C 6.531680 6.314879 4.827470 3.798652 2.408459 15 C 7.158640 6.602415 5.027055 4.298437 2.778896 16 C 6.636774 5.771486 4.196635 3.798531 2.403375 17 C 5.321242 4.398086 2.830018 2.523136 1.390544 18 C 5.104251 4.657731 5.364257 5.437155 6.628137 19 O 5.317991 3.938966 3.934887 4.326276 5.032800 20 C 3.447278 3.032601 2.355554 1.481315 2.458465 21 N 3.997330 3.540686 3.228748 2.617363 3.521908 22 C 5.680301 4.130520 3.659451 4.100593 4.429830 23 H 2.590286 2.914884 2.140264 1.101243 2.148432 24 H 2.151510 2.825492 3.118320 3.641135 4.591698 25 H 3.382108 4.876845 5.206169 5.181794 6.070037 26 H 3.849416 5.664935 6.201408 5.849620 6.937390 27 H 3.376927 4.962915 5.706557 5.311091 6.629790 28 H 2.140255 2.964482 3.911047 3.857040 5.346574 29 H 4.936571 5.212422 4.040840 2.714659 2.150132 30 H 7.237710 7.212822 5.781310 4.662830 3.389536 31 H 8.229215 7.660380 6.079153 5.382434 3.862896 32 H 7.409341 6.353412 4.828172 4.664891 3.384613 33 H 5.162218 3.917847 2.472761 2.702593 2.135766 34 H 6.028461 5.550777 6.054719 5.975840 7.014158 35 H 5.536172 4.997029 5.905306 6.196270 7.429854 36 H 4.775690 4.735990 5.527359 5.459147 6.742645 37 H 5.796657 4.432249 3.632531 3.703373 3.764040 38 H 5.190359 3.499584 2.992630 3.753399 4.111493 39 H 6.723306 5.108123 4.658495 5.145389 5.326221 6 7 8 9 10 6 Al 0.000000 7 O 1.804564 0.000000 8 C 5.441424 3.879432 0.000000 9 C 6.439991 4.978410 1.387968 0.000000 10 C 6.374692 5.112279 2.407020 1.391289 0.000000 11 C 5.288500 4.214530 2.782954 2.409641 1.389223 12 C 4.007775 2.827021 2.419787 2.788822 2.410886 13 C 6.009021 5.812902 5.248442 5.811339 6.260769 14 C 7.138356 7.060208 6.509848 7.049267 7.555110 15 C 7.357663 7.358873 7.189247 7.914174 8.537793 16 C 6.517158 6.511204 6.791507 7.720750 8.413054 17 C 5.258146 5.133992 5.596097 6.612143 7.275726 18 C 1.936975 3.086688 6.494540 7.248121 6.840868 19 O 1.711105 2.966604 6.510088 7.660019 7.796841 20 C 2.798946 2.936826 4.367593 5.221697 5.309160 21 N 2.099963 2.876948 5.122006 5.932755 5.817548 22 C 2.853540 3.673089 6.680900 7.907399 8.241494 23 H 4.419734 3.691120 2.873472 3.579754 3.969317 24 H 5.858848 4.256751 1.084962 2.152466 3.393946 25 H 7.453570 5.958353 2.143574 1.083711 2.151181 26 H 7.355051 6.158870 3.388237 2.147884 1.083851 27 H 5.614133 4.796793 3.866768 3.392397 2.148522 28 H 3.214900 2.360374 3.394703 3.871272 3.399273 29 H 6.151856 5.883906 4.942205 5.273080 5.567691 30 H 8.014313 7.947349 7.127570 7.491451 7.924856 31 H 8.361441 8.418289 8.211769 8.901200 9.540812 32 H 7.009937 7.065680 7.584932 8.593611 9.341733 33 H 4.764468 4.609501 5.556746 6.723225 7.424249 34 H 2.545931 4.020322 7.408362 8.134074 7.676010 35 H 2.547647 3.402236 6.914540 7.704055 7.333842 36 H 2.556304 3.266774 6.135115 6.706438 6.126890 37 H 3.214608 4.105758 6.731553 7.879887 8.185956 38 H 3.174412 3.415772 6.057607 7.356226 7.851759 39 H 3.715722 4.623634 7.708849 8.962100 9.318688 11 12 13 14 15 11 C 0.000000 12 C 1.390851 0.000000 13 C 6.206907 5.697588 0.000000 14 C 7.570330 7.085264 1.389003 0.000000 15 C 8.506876 7.850422 2.404975 1.389371 0.000000 16 C 8.282676 7.435826 2.775762 2.406475 1.390170 17 C 7.061064 6.130733 2.409630 2.783946 2.409978 18 C 5.542470 4.502230 7.521654 8.692440 9.049128 19 O 6.830675 5.507632 6.221201 7.117413 7.015685 20 C 4.582006 3.585348 3.280080 4.493932 4.990674 21 N 4.858015 3.828716 4.282739 5.412622 5.856702 22 C 7.449181 6.132415 5.673728 6.379306 6.050849 23 H 3.769480 3.120071 2.624164 3.997175 4.774315 24 H 3.867828 3.399606 5.225193 6.368809 6.899699 25 H 3.392524 3.872509 6.209566 7.334311 8.205080 26 H 2.146884 3.392104 6.943519 8.181400 9.251218 27 H 1.083814 2.144353 6.854596 8.204098 9.198002 28 H 2.161001 1.082720 6.021525 7.397805 8.094563 29 H 5.562116 5.264493 1.085831 2.147832 3.388942 30 H 8.021207 7.697661 2.145407 1.083848 2.149889 31 H 9.550329 8.924967 3.387229 2.146721 1.084002 32 H 9.192940 8.268617 3.859665 3.389230 2.148597 33 H 7.127785 6.048427 3.383031 3.866401 3.399327 34 H 6.358507 5.390576 7.832987 8.915617 9.243830 35 H 6.055525 5.000167 8.410504 9.589825 9.881670 36 H 4.772472 3.917772 7.505875 8.746262 9.261339 37 H 7.432158 6.204695 4.885585 5.495347 5.177632 38 H 7.198714 5.866773 5.458753 6.193335 5.831506 39 H 8.516581 7.186161 6.542890 7.104460 6.608610 16 17 18 19 20 16 C 0.000000 17 C 1.388689 0.000000 18 C 8.320944 7.091177 0.000000 19 O 5.987237 4.889516 3.196149 0.000000 20 C 4.492403 3.282458 4.249245 3.459970 0.000000 21 N 5.325031 4.175273 3.297755 2.919874 1.153863 22 C 4.903886 3.943797 4.544327 1.396248 3.563740 23 H 4.528111 3.382625 5.789809 5.206460 2.072984 24 H 6.430832 5.302248 7.122825 6.689834 4.731794 25 H 8.097429 7.096840 8.322907 8.596747 6.091587 26 H 9.244355 8.171908 7.687110 8.815092 6.225754 27 H 9.029950 7.827181 5.517797 7.246528 5.092038 28 H 7.604434 6.276307 3.450583 4.840692 3.390237 29 H 3.861569 3.393318 7.474426 6.637272 3.359528 30 H 3.390595 3.867770 9.465855 8.080074 5.296575 31 H 2.149461 3.392088 10.044804 7.920866 6.038202 32 H 1.083907 2.143225 8.852531 6.238203 5.295654 33 H 2.160207 1.082761 6.674649 4.207726 3.349973 34 H 8.560974 7.429055 1.093960 3.417954 4.643595 35 H 9.061347 7.804191 1.094421 3.572706 5.132681 36 H 8.653752 7.400277 1.094793 4.076914 4.309358 37 H 4.136491 3.285625 4.895497 2.073598 3.116035 38 H 4.594781 3.543761 5.015698 2.077335 3.606814 39 H 5.407502 4.645655 5.201051 2.044273 4.626502 21 22 23 24 25 21 N 0.000000 22 C 3.388426 0.000000 23 H 3.130813 5.135787 0.000000 24 H 5.595851 6.665074 3.168777 0.000000 25 H 6.886017 8.742818 4.271921 2.477225 0.000000 26 H 6.710130 9.277722 4.846224 4.288983 2.476777 27 H 5.173122 7.994092 4.551292 4.951633 4.288710 28 H 3.305298 5.658964 3.574295 4.283927 4.954896 29 H 4.319062 6.292989 2.396302 5.093191 5.667278 30 H 6.173953 7.396055 4.680111 7.037137 7.695234 31 H 6.858785 6.887532 5.837004 7.881784 9.131291 32 H 6.037711 5.005148 5.476634 7.140798 8.958829 33 H 4.117574 3.164322 3.701128 5.210000 7.266153 34 H 3.553927 4.737717 6.385430 8.035905 9.208177 35 H 4.263122 4.955227 6.562903 7.500641 8.768200 36 H 3.433511 5.349102 5.603114 6.895039 7.790148 37 H 3.026995 1.100596 4.760208 6.741379 8.689358 38 H 3.728298 1.098856 4.785709 5.902773 8.123130 39 H 4.388898 1.094880 6.200351 7.636541 9.782107 26 27 28 29 30 26 H 0.000000 27 H 2.474720 0.000000 28 H 4.296091 2.488240 0.000000 29 H 6.147733 6.136545 5.658624 0.000000 30 H 8.431861 8.590288 8.053189 2.470190 0.000000 31 H 10.216356 10.229797 9.171781 4.283658 2.476177 32 H 10.205734 9.959921 8.391593 4.945462 4.287069 33 H 8.394530 7.921626 6.113111 4.276241 4.950150 34 H 8.481511 6.244286 4.341464 7.807081 9.652439 35 H 8.186066 6.043334 3.971970 8.398252 10.404672 36 H 6.890281 4.602010 2.836088 7.302281 9.442051 37 H 9.180845 7.955348 5.786681 5.544646 6.478944 38 H 8.912511 7.867701 5.552639 6.115733 7.252822 39 H 10.360263 9.045629 6.676041 7.235291 8.121044 31 32 33 34 35 31 H 0.000000 32 H 2.476940 0.000000 33 H 4.297690 2.489039 0.000000 34 H 10.188252 9.063292 7.063320 0.000000 35 H 10.881616 9.525154 7.273494 1.763245 0.000000 36 H 10.281115 9.290531 7.096355 1.765908 1.762317 37 H 5.994834 4.319722 2.740265 4.975438 5.500574 38 H 6.698496 4.679283 2.592297 5.409515 5.353119 39 H 7.337852 5.303612 3.825610 5.269955 5.488510 36 37 38 39 36 H 0.000000 37 H 5.590959 0.000000 38 H 5.728269 1.772739 0.000000 39 H 6.111824 1.770595 1.775960 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2881776 0.2199148 0.1473425 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.8028317187 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7717354710 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46510286 A.U. after 6 cycles Convg = 0.8101D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14838454D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020938 0.000012299 -0.000010943 2 16 0.000021639 0.000048614 0.000016572 3 7 0.000006092 -0.000034728 -0.000035547 4 6 -0.000006489 -0.000027880 -0.000033377 5 6 -0.000007004 -0.000029364 -0.000026667 6 13 -0.000126315 -0.000007942 0.000150650 7 8 -0.000043645 0.000014045 0.000069059 8 6 -0.000128100 0.000001380 0.000087284 9 6 -0.000085248 0.000003877 0.000064428 10 6 0.000109933 0.000025345 -0.000072907 11 6 0.000257900 0.000035155 -0.000172288 12 6 0.000206105 0.000033324 -0.000146150 13 6 0.000002731 0.000025644 0.000033112 14 6 0.000003413 0.000058559 0.000082683 15 6 -0.000004987 0.000035524 0.000067851 16 6 -0.000013891 -0.000022919 0.000005109 17 6 -0.000014200 -0.000051521 -0.000039934 18 6 -0.000132925 -0.000104704 0.000250293 19 8 0.000047197 0.000040415 -0.000059363 20 6 -0.000056632 -0.000013191 -0.000030718 21 7 -0.000163469 0.000019026 -0.000007502 22 6 0.000166786 -0.000034794 -0.000172413 23 1 -0.000000255 -0.000001432 -0.000001507 24 1 -0.000019736 0.000000076 0.000018643 25 1 -0.000015198 0.000001494 0.000012673 26 1 0.000011413 0.000002149 -0.000007683 27 1 0.000029465 0.000002875 -0.000025783 28 1 0.000022783 -0.000000142 -0.000017803 29 1 0.000000648 0.000003804 0.000003421 30 1 0.000001096 0.000008495 0.000009536 31 1 -0.000000046 0.000004933 0.000008140 32 1 -0.000001789 -0.000003080 -0.000000224 33 1 -0.000001079 -0.000006091 -0.000005294 34 1 -0.000014147 -0.000007418 0.000014691 35 1 -0.000006434 -0.000015280 0.000033277 36 1 -0.000024330 -0.000006310 0.000020512 37 1 -0.000078942 0.000052069 0.000084244 38 1 0.000019122 -0.000136462 -0.000026814 39 1 0.000017599 0.000074154 -0.000139260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257900 RMS 0.000068642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001170 Magnitude of corrector gradient = 0.0007201090 Magnitude of analytic gradient = 0.0007424820 Magnitude of difference = 0.0001834448 Angle between gradients (degrees)= 14.3041 Pt 36 Step number 10 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913498 -1.381311 -0.656827 2 16 0 1.094572 0.004766 -1.504891 3 7 0 -0.450079 -0.167286 -1.190209 4 6 0 -0.882820 -0.579925 0.132356 5 6 0 -2.393833 -0.723325 0.207746 6 13 0 1.306541 2.551706 0.390808 7 8 0 1.792822 1.198834 -0.699934 8 6 0 1.657556 -2.649913 -1.167724 9 6 0 2.190621 -3.760701 -0.528626 10 6 0 2.960960 -3.600326 0.618773 11 6 0 3.208054 -2.328798 1.120857 12 6 0 2.689538 -1.208818 0.479567 13 6 0 -2.958188 -1.620271 1.108538 14 6 0 -4.339001 -1.741685 1.197660 15 6 0 -5.156465 -0.964675 0.386267 16 6 0 -4.590886 -0.069989 -0.514971 17 6 0 -3.210700 0.052483 -0.607400 18 6 0 2.814544 3.191375 1.424538 19 8 0 0.124332 3.610074 -0.249594 20 6 0 -0.424837 0.463072 1.079298 21 7 0 0.080391 1.356502 1.606483 22 6 0 -1.142369 3.404828 -0.799894 23 1 0 -0.415079 -1.518161 0.469502 24 1 0 1.041216 -2.766544 -2.052962 25 1 0 2.003379 -4.751513 -0.925677 26 1 0 3.373848 -4.469268 1.117970 27 1 0 3.811238 -2.203752 2.012575 28 1 0 2.889576 -0.209331 0.844636 29 1 0 -2.318862 -2.232518 1.737379 30 1 0 -4.774623 -2.446564 1.896303 31 1 0 -6.234092 -1.060630 0.453879 32 1 0 -5.226937 0.533685 -1.152051 33 1 0 -2.751062 0.729431 -1.316515 34 1 0 2.494367 3.897337 2.196441 35 1 0 3.540874 3.708604 0.789990 36 1 0 3.344535 2.373758 1.923678 37 1 0 -1.845930 2.991358 -0.061082 38 1 0 -1.116751 2.712574 -1.653145 39 1 0 -1.552732 4.358702 -1.147682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819632 0.000000 3 N 2.710138 1.585741 0.000000 4 C 3.014037 2.632968 1.451452 0.000000 5 C 4.442243 3.953759 2.457974 1.519674 0.000000 6 Al 4.115162 3.182060 3.602533 3.829779 4.944907 7 O 2.583325 1.600408 2.671565 3.318998 4.695387 8 C 1.391356 2.734584 3.256695 3.525417 4.692271 9 C 2.398902 4.041430 4.508173 4.472166 5.548434 10 C 2.765567 4.581489 5.166562 4.912644 6.092609 11 C 2.394528 4.099619 4.836847 4.557514 5.898512 12 C 1.386861 2.820421 3.705419 3.643872 5.113731 13 C 5.187190 5.088774 3.699462 2.518414 1.390840 14 C 6.531671 6.314871 4.827460 3.798651 2.408457 15 C 7.158631 6.602406 5.027044 4.298435 2.778895 16 C 6.636768 5.771479 4.196629 3.798529 2.403374 17 C 5.321241 4.398083 2.830017 2.523134 1.390544 18 C 5.104255 4.657717 5.364258 5.437181 6.628171 19 O 5.317977 3.938957 3.934864 4.326237 5.032759 20 C 3.447272 3.032603 2.355557 1.481314 2.458472 21 N 3.997308 3.540678 3.228748 2.617360 3.521922 22 C 5.680310 4.130538 3.659455 4.100574 4.429802 23 H 2.590292 2.914889 2.140264 1.101243 2.148429 24 H 2.151496 2.825488 3.118403 3.641267 4.591851 25 H 3.382103 4.876844 5.206205 5.181865 6.070125 26 H 3.849416 5.664934 6.201383 5.849585 6.937343 27 H 3.376911 4.962901 5.706473 5.310952 6.629628 28 H 2.140247 2.964481 3.910966 3.856897 5.346422 29 H 4.936562 5.212417 4.040830 2.714661 2.150131 30 H 7.237692 7.212807 5.781293 4.662830 3.389533 31 H 8.229199 7.660364 6.079136 5.382432 3.862894 32 H 7.409336 6.353403 4.828166 4.664888 3.384612 33 H 5.162222 3.917847 2.472767 2.702585 2.135763 34 H 6.028488 5.550801 6.054777 5.975928 7.014266 35 H 5.536142 4.996928 5.905203 6.196211 7.429788 36 H 4.775711 4.735983 5.527413 5.459268 6.742790 37 H 5.797279 4.432930 3.633230 3.703925 3.764483 38 H 5.189890 3.499165 2.992049 3.752771 4.110871 39 H 6.723351 5.108090 4.658565 5.145612 5.326503 6 7 8 9 10 6 Al 0.000000 7 O 1.804564 0.000000 8 C 5.441422 3.879429 0.000000 9 C 6.439987 4.978411 1.387969 0.000000 10 C 6.374682 5.112286 2.407015 1.391282 0.000000 11 C 5.288482 4.214539 2.782941 2.409628 1.389219 12 C 4.007755 2.827032 2.419774 2.788813 2.410883 13 C 6.009030 5.812919 5.248488 5.811367 6.260735 14 C 7.138372 7.060225 6.509886 7.049288 7.555070 15 C 7.357676 7.358885 7.189283 7.914194 8.537757 16 C 6.517159 6.511210 6.791547 7.720776 8.413027 17 C 5.258136 5.133996 5.596143 6.612174 7.275706 18 C 1.936969 3.086667 6.494542 7.248137 6.840899 19 O 1.711103 2.966605 6.510082 7.660009 7.796819 20 C 2.798942 2.936838 4.367624 5.221714 5.309135 21 N 2.099957 2.876949 5.122015 5.932751 5.817508 22 C 2.853551 3.673112 6.680925 7.907415 8.241487 23 H 4.419727 3.691134 2.873532 3.579793 3.969299 24 H 5.858855 4.256737 1.084953 2.152460 3.393933 25 H 7.453571 5.958349 2.143573 1.083705 2.151167 26 H 7.355039 6.158879 3.388231 2.147876 1.083851 27 H 5.614090 4.796800 3.866744 3.392372 2.148506 28 H 3.214853 2.360400 3.394688 3.871255 3.399259 29 H 6.151877 5.883928 4.942241 5.273098 5.567647 30 H 8.014347 7.947371 7.127590 7.491453 7.924802 31 H 8.361465 8.418302 8.211792 8.901208 9.540767 32 H 7.009932 7.065681 7.584971 8.593636 9.341709 33 H 4.764428 4.609489 5.556799 6.723264 7.424239 34 H 2.545970 4.020333 7.408396 8.134113 7.676047 35 H 2.547549 3.402133 6.914497 7.704054 7.333899 36 H 2.556320 3.266741 6.135139 6.706482 6.126956 37 H 3.214898 4.106311 6.732236 7.880523 8.186494 38 H 3.174266 3.415500 6.057118 7.355716 7.851245 39 H 3.715862 4.623633 7.708893 8.962178 9.318794 11 12 13 14 15 11 C 0.000000 12 C 1.390851 0.000000 13 C 6.206827 5.697518 0.000000 14 C 7.570247 7.085193 1.389002 0.000000 15 C 8.506799 7.850355 2.404974 1.389371 0.000000 16 C 8.282609 7.435765 2.775762 2.406474 1.390169 17 C 7.061003 6.130676 2.409629 2.783944 2.409976 18 C 5.542506 4.502255 7.521718 8.692512 9.049184 19 O 6.830642 5.507602 6.221171 7.117388 7.015658 20 C 4.581938 3.585279 3.280099 4.493957 4.990697 21 N 4.857936 3.828636 4.282767 5.412664 5.856744 22 C 7.449156 6.132395 5.673705 6.379285 6.050826 23 H 3.769414 3.120006 2.624157 3.997167 4.774308 24 H 3.867807 3.399584 5.225347 6.368957 6.899842 25 H 3.392505 3.872494 6.209658 7.334399 8.205163 26 H 2.146883 3.392104 6.943454 8.181326 9.251151 27 H 1.083803 2.144345 6.854405 8.203901 9.197819 28 H 2.160988 1.082713 6.021358 7.397639 8.094407 29 H 5.562029 5.264420 1.085830 2.147831 3.388941 30 H 8.021117 7.697587 2.145406 1.083846 2.149885 31 H 9.550248 8.924897 3.387229 2.146722 1.084002 32 H 9.192877 8.268559 3.859664 3.389230 2.148597 33 H 7.127734 6.048375 3.383028 3.866399 3.399327 34 H 6.358536 5.390600 7.833128 8.915776 9.243978 35 H 6.055614 5.000218 8.410481 9.589801 9.881611 36 H 4.772545 3.917823 7.506067 8.746468 9.261521 37 H 7.432616 6.205179 4.885924 5.495592 5.177833 38 H 7.198226 5.866312 5.458144 6.192771 5.831007 39 H 8.516690 7.186242 6.543238 7.104833 6.608951 16 17 18 19 20 16 C 0.000000 17 C 1.388688 0.000000 18 C 8.320972 7.091190 0.000000 19 O 5.987201 4.889470 3.196133 0.000000 20 C 4.492417 3.282463 4.249284 3.459936 0.000000 21 N 5.325061 4.175287 3.297795 2.919852 1.153862 22 C 4.903856 3.943762 4.544318 1.396241 3.563726 23 H 4.528107 3.382623 5.789844 5.206425 2.072977 24 H 6.430971 5.302391 7.122814 6.689848 4.731889 25 H 8.097510 7.096921 8.322918 8.596746 6.091638 26 H 9.244302 8.171866 7.687148 8.815063 6.225711 27 H 9.029790 7.827035 5.517842 7.246465 5.091884 28 H 7.604292 6.276171 3.450611 4.840636 3.390063 29 H 3.861568 3.393316 7.474513 6.637254 3.359555 30 H 3.390591 3.867766 9.465958 8.080068 5.296614 31 H 2.149457 3.392084 10.044876 7.920853 6.038234 32 H 1.083907 2.143225 8.852544 6.238163 5.295665 33 H 2.160208 1.082760 6.674616 4.207650 3.349953 34 H 8.561089 7.429147 1.093952 3.417993 4.643698 35 H 9.061248 7.804080 1.094409 3.572562 5.132644 36 H 8.653890 7.400390 1.094773 4.076922 4.309508 37 H 4.136743 3.286038 4.895620 2.073712 3.116440 38 H 4.594313 3.543203 5.015622 2.077438 3.606279 39 H 5.407773 4.645889 5.201161 2.044395 4.626826 21 22 23 24 25 21 N 0.000000 22 C 3.388426 0.000000 23 H 3.130800 5.135770 0.000000 24 H 5.595911 6.665137 3.168923 0.000000 25 H 6.886041 8.742851 4.272005 2.477223 0.000000 26 H 6.710074 9.277705 4.846185 4.288968 2.476760 27 H 5.172962 7.994021 4.551139 4.951600 4.288679 28 H 3.305112 5.658905 3.574144 4.283905 4.954874 29 H 4.319099 6.292977 2.396290 5.093328 5.667360 30 H 6.174015 7.396048 4.680098 7.037262 7.695302 31 H 6.858843 6.887518 5.836994 7.881910 9.131359 32 H 6.037737 5.005114 5.476630 7.140930 8.958908 33 H 4.117555 3.164259 3.701127 5.210140 7.266237 34 H 3.554036 4.737768 6.385516 8.035943 9.208219 35 H 4.263096 4.955076 6.562877 7.500547 8.768180 36 H 3.433665 5.349136 5.603246 6.895045 7.790187 37 H 3.027249 1.100817 4.760737 6.742152 8.690037 38 H 3.727902 1.099048 4.785091 5.902322 8.122624 39 H 4.389274 1.095094 6.200570 7.636572 9.782190 26 27 28 29 30 26 H 0.000000 27 H 2.474710 0.000000 28 H 4.296079 2.488224 0.000000 29 H 6.147655 6.136341 5.658454 0.000000 30 H 8.431768 8.590080 8.053022 2.470189 0.000000 31 H 10.216278 10.229610 9.171626 4.283658 2.476177 32 H 10.205686 9.959770 8.391461 4.945461 4.287065 33 H 8.394504 7.921501 6.112989 4.276237 4.950145 34 H 8.481548 6.244296 4.341461 7.807242 9.652636 35 H 8.186150 6.043489 3.972076 8.398272 10.404687 36 H 6.890358 4.602099 2.836136 7.302503 9.442297 37 H 9.181349 7.955675 5.787033 5.544998 6.479166 38 H 8.911981 7.867200 5.552215 6.115117 7.252262 39 H 10.360378 9.045728 6.676103 7.235656 8.121457 31 32 33 34 35 31 H 0.000000 32 H 2.476936 0.000000 33 H 4.297687 2.489040 0.000000 34 H 10.188423 9.063393 7.063357 0.000000 35 H 10.881568 9.525027 7.273327 1.763208 0.000000 36 H 10.281314 9.290646 7.096404 1.765921 1.762274 37 H 5.994977 4.319905 2.740746 4.975479 5.500584 38 H 6.698044 4.678919 2.591746 5.409543 5.352986 39 H 7.338207 5.303825 3.825717 5.270203 5.488354 36 37 38 39 36 H 0.000000 37 H 5.591210 0.000000 38 H 5.728135 1.773157 0.000000 39 H 6.111995 1.770959 1.776319 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2881773 0.2199157 0.1473426 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.8024764928 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7713799138 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46510288 A.U. after 6 cycles Convg = 0.3589D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14838104D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019405 0.000013665 -0.000013780 2 16 0.000022809 0.000046856 0.000015814 3 7 0.000005955 -0.000033081 -0.000035317 4 6 -0.000006727 -0.000028836 -0.000033005 5 6 -0.000006724 -0.000028692 -0.000026913 6 13 -0.000127237 -0.000010513 0.000153568 7 8 -0.000044977 0.000014448 0.000069903 8 6 -0.000122305 -0.000000005 0.000086751 9 6 -0.000084506 0.000005798 0.000058847 10 6 0.000110110 0.000023283 -0.000069768 11 6 0.000250656 0.000035799 -0.000171756 12 6 0.000203982 0.000030063 -0.000139900 13 6 0.000002583 0.000024460 0.000032502 14 6 0.000003331 0.000057525 0.000080223 15 6 -0.000004715 0.000034332 0.000066532 16 6 -0.000013649 -0.000021650 0.000005027 17 6 -0.000013621 -0.000049841 -0.000038389 18 6 -0.000137764 -0.000098990 0.000241045 19 8 0.000040885 0.000042397 -0.000063464 20 6 -0.000057892 -0.000014178 -0.000032153 21 7 -0.000163128 0.000020562 -0.000006219 22 6 0.000070822 -0.000030606 -0.000200552 23 1 0.000000041 -0.000001964 -0.000002046 24 1 -0.000025340 -0.000001375 0.000015011 25 1 -0.000018045 -0.000001576 0.000011684 26 1 0.000012762 0.000002438 -0.000007918 27 1 0.000036894 0.000004839 -0.000021476 28 1 0.000026642 0.000005558 -0.000018292 29 1 0.000000906 0.000003966 0.000004238 30 1 0.000000648 0.000008676 0.000011861 31 1 -0.000000656 0.000005388 0.000009405 32 1 -0.000001739 -0.000003366 -0.000000314 33 1 -0.000002027 -0.000006840 -0.000006330 34 1 -0.000017283 -0.000007980 0.000019722 35 1 0.000001060 -0.000010415 0.000028021 36 1 -0.000021362 -0.000014961 0.000028602 37 1 0.000000635 0.000097809 -0.000020816 38 1 -0.000000061 -0.000062348 0.000069879 39 1 0.000059632 -0.000050644 -0.000100228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250656 RMS 0.000065381 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000547 Magnitude of corrector gradient = 0.0007040559 Magnitude of analytic gradient = 0.0007072019 Magnitude of difference = 0.0000761538 Angle between gradients (degrees)= 6.1813 Pt 36 Step number 11 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913499 -1.381313 -0.656821 2 16 0 1.094573 0.004759 -1.504889 3 7 0 -0.450079 -0.167299 -1.190210 4 6 0 -0.882821 -0.579928 0.132358 5 6 0 -2.393835 -0.723324 0.207747 6 13 0 1.306544 2.551709 0.390805 7 8 0 1.792813 1.198831 -0.699934 8 6 0 1.657601 -2.649908 -1.167751 9 6 0 2.190657 -3.760700 -0.528650 10 6 0 2.960942 -3.600333 0.618785 11 6 0 3.207993 -2.328809 1.120902 12 6 0 2.689489 -1.208827 0.479608 13 6 0 -2.958192 -1.620286 1.108521 14 6 0 -4.339005 -1.741707 1.197635 15 6 0 -5.156468 -0.964687 0.386250 16 6 0 -4.590888 -0.069983 -0.514968 17 6 0 -3.210702 0.052496 -0.607388 18 6 0 2.814597 3.191413 1.424438 19 8 0 0.124344 3.610086 -0.249594 20 6 0 -0.424836 0.463071 1.079298 21 7 0 0.080396 1.356500 1.606482 22 6 0 -1.142397 3.404863 -0.799814 23 1 0 -0.415083 -1.518165 0.469506 24 1 0 1.041277 -2.766536 -2.053003 25 1 0 2.003431 -4.751509 -0.925717 26 1 0 3.373834 -4.469275 1.117978 27 1 0 3.811175 -2.203765 2.012626 28 1 0 2.889528 -0.209336 0.844678 29 1 0 -2.318866 -2.232535 1.737362 30 1 0 -4.774627 -2.446585 1.896279 31 1 0 -6.234096 -1.060640 0.453866 32 1 0 -5.226938 0.533697 -1.152043 33 1 0 -2.751067 0.729449 -1.316499 34 1 0 2.494434 3.897314 2.196406 35 1 0 3.540854 3.708712 0.789864 36 1 0 3.344658 2.373799 1.923514 37 1 0 -1.846015 2.991842 -0.060839 38 1 0 -1.116926 2.712245 -1.652760 39 1 0 -1.552562 4.358659 -1.147996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819630 0.000000 3 N 2.710135 1.585742 0.000000 4 C 3.014039 2.632969 1.451452 0.000000 5 C 4.442247 3.953761 2.457974 1.519674 0.000000 6 Al 4.115164 3.182066 3.602546 3.829787 4.944913 7 O 2.583324 1.600405 2.671562 3.318993 4.695380 8 C 1.391355 2.734579 3.256711 3.525457 4.692319 9 C 2.398901 4.041426 4.508179 4.472193 5.548468 10 C 2.765567 4.581486 5.166551 4.912634 6.092599 11 C 2.394528 4.099618 4.836823 4.557474 5.898467 12 C 1.386861 2.820421 3.705395 3.643829 5.113688 13 C 5.187189 5.088772 3.699456 2.518413 1.390840 14 C 6.531670 6.314868 4.827454 3.798652 2.408458 15 C 7.158632 6.602405 5.027042 4.298437 2.778895 16 C 6.636773 5.771482 4.196632 3.798530 2.403375 17 C 5.321249 4.398089 2.830023 2.523136 1.390544 18 C 5.104256 4.657703 5.364273 5.437222 6.628218 19 O 5.317986 3.938971 3.934890 4.326256 5.032776 20 C 3.447270 3.032602 2.355561 1.481315 2.458474 21 N 3.997303 3.540677 3.228754 2.617362 3.521925 22 C 5.680355 4.130602 3.659516 4.100596 4.429809 23 H 2.590297 2.914893 2.140262 1.101243 2.148429 24 H 2.151497 2.825482 3.118428 3.641320 4.591917 25 H 3.382103 4.876839 5.206213 5.181898 6.070170 26 H 3.849416 5.664931 6.201374 5.849579 6.937339 27 H 3.376914 4.962904 5.706456 5.310919 6.629589 28 H 2.140248 2.964484 3.910947 3.856858 5.346381 29 H 4.936559 5.212413 4.040822 2.714659 2.150131 30 H 7.237691 7.212805 5.781287 4.662830 3.389534 31 H 8.229202 7.660365 6.079136 5.382434 3.862895 32 H 7.409343 6.353407 4.828171 4.664890 3.384613 33 H 5.162235 3.917859 2.472783 2.702591 2.135765 34 H 6.028457 5.550782 6.054783 5.975939 7.014289 35 H 5.536202 4.996943 5.905226 6.196261 7.429828 36 H 4.775689 4.735946 5.527430 5.459334 6.742873 37 H 5.797726 4.433397 3.633770 3.704404 3.764931 38 H 5.189661 3.499010 2.991724 3.752313 4.110367 39 H 6.723251 5.107948 4.658491 5.145629 5.326568 6 7 8 9 10 6 Al 0.000000 7 O 1.804564 0.000000 8 C 5.441430 3.879424 0.000000 9 C 6.439997 4.978409 1.387968 0.000000 10 C 6.374687 5.112291 2.407014 1.391282 0.000000 11 C 5.288479 4.214549 2.782940 2.409628 1.389219 12 C 4.007749 2.827041 2.419773 2.788812 2.410884 13 C 6.009047 5.812916 5.248532 5.811398 6.260717 14 C 7.138391 7.060221 6.509929 7.049318 7.555050 15 C 7.357689 7.358880 7.189328 7.914226 8.537742 16 C 6.517162 6.511201 6.791594 7.720811 8.413019 17 C 5.258134 5.133986 5.596193 6.612211 7.275703 18 C 1.936966 3.086646 6.494545 7.248153 6.840929 19 O 1.711102 2.966606 6.510102 7.660027 7.796828 20 C 2.798948 2.936831 4.367655 5.221737 5.309125 21 N 2.099961 2.876941 5.122036 5.932767 5.817498 22 C 2.853552 3.673147 6.680990 7.907469 8.241516 23 H 4.419737 3.691133 2.873582 3.579827 3.969289 24 H 5.858865 4.256728 1.084956 2.152461 3.393934 25 H 7.453582 5.958346 2.143573 1.083707 2.151168 26 H 7.355045 6.158884 3.388231 2.147876 1.083851 27 H 5.614090 4.796814 3.866746 3.392376 2.148510 28 H 3.214841 2.360412 3.394688 3.871258 3.399263 29 H 6.151895 5.883927 4.942285 5.273130 5.567626 30 H 8.014365 7.947368 7.127635 7.491486 7.924781 31 H 8.361477 8.418297 8.211839 8.901243 9.540752 32 H 7.009932 7.065672 7.585016 8.593671 9.341703 33 H 4.764424 4.609481 5.556846 6.723301 7.424243 34 H 2.545964 4.020308 7.408372 8.134088 7.676017 35 H 2.547556 3.402154 6.914546 7.704130 7.334010 36 H 2.556317 3.266689 6.135122 6.706482 6.126974 37 H 3.215017 4.106629 6.732750 7.881014 8.186910 38 H 3.174136 3.415388 6.056890 7.355456 7.850959 39 H 3.715840 4.623506 7.708797 8.962101 9.318733 11 12 13 14 15 11 C 0.000000 12 C 1.390851 0.000000 13 C 6.206771 5.697467 0.000000 14 C 7.570189 7.085143 1.389003 0.000000 15 C 8.506748 7.850309 2.404974 1.389371 0.000000 16 C 8.282567 7.435726 2.775762 2.406473 1.390169 17 C 7.060967 6.130640 2.409628 2.783943 2.409976 18 C 5.542540 4.502273 7.521791 8.692591 9.049247 19 O 6.830639 5.507597 6.221198 7.117419 7.015684 20 C 4.581896 3.585231 3.280111 4.493971 4.990707 21 N 4.857897 3.828591 4.282785 5.412684 5.856759 22 C 7.449164 6.132406 5.673710 6.379286 6.050825 23 H 3.769369 3.119962 2.624152 3.997162 4.774306 24 H 3.867808 3.399586 5.225408 6.369016 6.899903 25 H 3.392506 3.872495 6.209701 7.334441 8.205208 26 H 2.146882 3.392104 6.943442 8.181312 9.251142 27 H 1.083807 2.144348 6.854356 8.203850 9.197774 28 H 2.160992 1.082716 6.021314 7.397596 8.094366 29 H 5.561966 5.264365 1.085830 2.147831 3.388942 30 H 8.021054 7.697534 2.145406 1.083847 2.149887 31 H 9.550196 8.924852 3.387229 2.146722 1.084002 32 H 9.192839 8.268524 3.859664 3.389229 2.148596 33 H 7.127711 6.048352 3.383029 3.866397 3.399324 34 H 6.358498 5.390558 7.833170 8.915829 9.244027 35 H 6.055744 5.000326 8.410551 9.589866 9.881648 36 H 4.772566 3.917820 7.506188 8.746598 9.261632 37 H 7.432957 6.205521 4.886315 5.495929 5.178137 38 H 7.197941 5.866054 5.457634 6.192272 5.830548 39 H 8.516632 7.186166 6.543352 7.104978 6.609089 16 17 18 19 20 16 C 0.000000 17 C 1.388688 0.000000 18 C 8.321010 7.091216 0.000000 19 O 5.987215 4.889478 3.196112 0.000000 20 C 4.492418 3.282459 4.249340 3.459950 0.000000 21 N 5.325063 4.175282 3.297862 2.919863 1.153862 22 C 4.903854 3.943765 4.544299 1.396241 3.563719 23 H 4.528108 3.382626 5.789892 5.206443 2.072978 24 H 6.431037 5.302459 7.122809 6.689870 4.731930 25 H 8.097558 7.096970 8.322934 8.596766 6.091667 26 H 9.244300 8.171867 7.687184 8.815073 6.225707 27 H 9.029752 7.827001 5.517886 7.246463 5.091846 28 H 7.604254 6.276134 3.450627 4.840626 3.390012 29 H 3.861568 3.393316 7.474595 6.637281 3.359568 30 H 3.390592 3.867766 9.466043 8.080096 5.296626 31 H 2.149458 3.392085 10.044939 7.920877 6.038242 32 H 1.083907 2.143225 8.852570 6.238173 5.295664 33 H 2.160205 1.082760 6.674625 4.207653 3.349949 34 H 8.561121 7.429164 1.093954 3.418003 4.643716 35 H 9.061256 7.804085 1.094410 3.572498 5.132704 36 H 8.653968 7.400450 1.094776 4.076915 4.309602 37 H 4.137068 3.286464 4.895629 2.073685 3.116785 38 H 4.593885 3.542735 5.015537 2.077437 3.605816 39 H 5.407866 4.645936 5.201150 2.044383 4.626900 21 22 23 24 25 21 N 0.000000 22 C 3.388403 0.000000 23 H 3.130801 5.135793 0.000000 24 H 5.595941 6.665215 3.168986 0.000000 25 H 6.886064 8.742911 4.272045 2.477223 0.000000 26 H 6.710069 9.277733 4.846180 4.288970 2.476763 27 H 5.172925 7.994023 4.551102 4.951605 4.288684 28 H 3.305058 5.658905 3.574107 4.283907 4.954877 29 H 4.319116 6.292981 2.396283 5.093387 5.667404 30 H 6.174034 7.396044 4.680093 7.037325 7.695350 31 H 6.858856 6.887513 5.836992 7.881975 9.131408 32 H 6.037737 5.005112 5.476633 7.140994 8.958954 33 H 4.117547 3.164273 3.701136 5.210204 7.266283 34 H 3.554058 4.737761 6.385523 8.035922 9.208197 35 H 4.263160 4.955022 6.562950 7.500574 8.768251 36 H 3.433775 5.349138 5.603319 6.895020 7.790188 37 H 3.027435 1.100795 4.761197 6.742707 8.690555 38 H 3.727503 1.099039 4.784660 5.902125 8.122367 39 H 4.389380 1.095076 6.200583 7.636455 9.782109 26 27 28 29 30 26 H 0.000000 27 H 2.474712 0.000000 28 H 4.296083 2.488229 0.000000 29 H 6.147640 6.136286 5.658409 0.000000 30 H 8.431753 8.590023 8.052976 2.470189 0.000000 31 H 10.216269 10.229562 9.171584 4.283658 2.476177 32 H 10.205685 9.959735 8.391425 4.945461 4.287066 33 H 8.394512 7.921480 6.112963 4.276239 4.950145 34 H 8.481519 6.244257 4.341410 7.807281 9.652688 35 H 8.186270 6.043641 3.972194 8.398363 10.404762 36 H 6.890384 4.602137 2.836127 7.302635 9.442438 37 H 9.181759 7.955966 5.787302 5.545379 6.479473 38 H 8.911686 7.866917 5.551982 6.114609 7.251758 39 H 10.360330 9.045696 6.676038 7.235769 8.121617 31 32 33 34 35 31 H 0.000000 32 H 2.476937 0.000000 33 H 4.297685 2.489036 0.000000 34 H 10.188474 9.063423 7.063368 0.000000 35 H 10.881602 9.525015 7.273311 1.763215 0.000000 36 H 10.281428 9.290710 7.096439 1.765914 1.762285 37 H 5.995230 4.320167 2.741208 4.975393 5.500542 38 H 6.697609 4.678568 2.591326 5.409472 5.352968 39 H 7.338359 5.303903 3.825698 5.270299 5.488226 36 37 38 39 36 H 0.000000 37 H 5.591308 0.000000 38 H 5.728003 1.773121 0.000000 39 H 6.112006 1.770936 1.776300 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2881761 0.2199160 0.1473420 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.8013413199 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7702448499 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46510285 A.U. after 5 cycles Convg = 0.3956D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14839137D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019049 0.000013729 -0.000013548 2 16 0.000022540 0.000046997 0.000015699 3 7 0.000005659 -0.000032037 -0.000035184 4 6 -0.000006536 -0.000028634 -0.000033083 5 6 -0.000006621 -0.000029054 -0.000027147 6 13 -0.000126719 -0.000009198 0.000150628 7 8 -0.000044811 0.000013846 0.000069839 8 6 -0.000125580 -0.000000913 0.000086560 9 6 -0.000086384 0.000004648 0.000059535 10 6 0.000111069 0.000023364 -0.000069832 11 6 0.000254875 0.000037053 -0.000171143 12 6 0.000206341 0.000032136 -0.000140857 13 6 0.000002629 0.000024612 0.000033026 14 6 0.000003287 0.000057938 0.000081704 15 6 -0.000005035 0.000034819 0.000067549 16 6 -0.000013755 -0.000022061 0.000004884 17 6 -0.000013586 -0.000050602 -0.000039346 18 6 -0.000138633 -0.000101315 0.000247332 19 8 0.000042662 0.000042494 -0.000062947 20 6 -0.000057392 -0.000013464 -0.000031890 21 7 -0.000163011 0.000020501 -0.000007145 22 6 0.000079737 -0.000033555 -0.000200388 23 1 -0.000000069 -0.000001729 -0.000001847 24 1 -0.000023358 -0.000001111 0.000015632 25 1 -0.000017029 -0.000000828 0.000011481 26 1 0.000012205 0.000002347 -0.000007737 27 1 0.000033858 0.000004213 -0.000022673 28 1 0.000025104 0.000003296 -0.000017924 29 1 0.000000751 0.000003837 0.000003888 30 1 0.000000807 0.000008522 0.000010822 31 1 -0.000000394 0.000005145 0.000008859 32 1 -0.000001740 -0.000003159 -0.000000297 33 1 -0.000002096 -0.000006659 -0.000005876 34 1 -0.000016439 -0.000007598 0.000018020 35 1 0.000000286 -0.000011106 0.000028237 36 1 -0.000021149 -0.000013276 0.000026649 37 1 -0.000007842 0.000093877 -0.000011437 38 1 0.000002248 -0.000065894 0.000063884 39 1 0.000055072 -0.000041180 -0.000103928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254875 RMS 0.000065824 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000035 Magnitude of corrector gradient = 0.0007110794 Magnitude of analytic gradient = 0.0007119953 Magnitude of difference = 0.0000520185 Angle between gradients (degrees)= 4.1890 Pt 36 Step number 12 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913500 -1.381310 -0.656832 2 16 0 1.094574 0.004770 -1.504890 3 7 0 -0.450079 -0.167284 -1.190216 4 6 0 -0.882820 -0.579933 0.132345 5 6 0 -2.393833 -0.723336 0.207736 6 13 0 1.306528 2.551708 0.390818 7 8 0 1.792815 1.198832 -0.699918 8 6 0 1.657509 -2.649917 -1.167698 9 6 0 2.190588 -3.760703 -0.528606 10 6 0 2.960994 -3.600319 0.618753 11 6 0 3.208138 -2.328783 1.120805 12 6 0 2.689606 -1.208806 0.479523 13 6 0 -2.958187 -1.620263 1.108549 14 6 0 -4.338999 -1.741665 1.197689 15 6 0 -5.156466 -0.964662 0.386291 16 6 0 -4.590889 -0.069997 -0.514970 17 6 0 -3.210703 0.052463 -0.607416 18 6 0 2.814493 3.191335 1.424640 19 8 0 0.124343 3.610088 -0.249614 20 6 0 -0.424852 0.463069 1.079288 21 7 0 0.080354 1.356510 1.606478 22 6 0 -1.142344 3.404818 -0.799951 23 1 0 -0.415075 -1.518168 0.469488 24 1 0 1.041091 -2.766557 -2.052888 25 1 0 2.003288 -4.751523 -0.925622 26 1 0 3.373909 -4.469256 1.117936 27 1 0 3.811417 -2.203725 2.012467 28 1 0 2.889711 -0.209305 0.844535 29 1 0 -2.318858 -2.232495 1.737404 30 1 0 -4.774619 -2.446513 1.896366 31 1 0 -6.234094 -1.060597 0.453931 32 1 0 -5.226943 0.533669 -1.152055 33 1 0 -2.751068 0.729387 -1.316557 34 1 0 2.494244 3.897291 2.196526 35 1 0 3.540939 3.708535 0.790186 36 1 0 3.344371 2.373679 1.923865 37 1 0 -1.845666 2.990717 -0.061522 38 1 0 -1.116647 2.713192 -1.653509 39 1 0 -1.552978 4.358619 -1.147082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819632 0.000000 3 N 2.710141 1.585741 0.000000 4 C 3.014035 2.632965 1.451452 0.000000 5 C 4.442244 3.953759 2.457976 1.519674 0.000000 6 Al 4.115169 3.182063 3.602534 3.829782 4.944906 7 O 2.583322 1.600408 2.671561 3.318990 4.695380 8 C 1.391360 2.734586 3.256670 3.525367 4.692218 9 C 2.398903 4.041431 4.508160 4.472135 5.548398 10 C 2.765567 4.581490 5.166577 4.912660 6.092630 11 C 2.394532 4.099622 4.836884 4.557573 5.898579 12 C 1.386866 2.820424 3.705457 3.643932 5.113795 13 C 5.187196 5.088779 3.699470 2.518414 1.390841 14 C 6.531681 6.314879 4.827470 3.798652 2.408459 15 C 7.158639 6.602414 5.027053 4.298436 2.778895 16 C 6.636772 5.771484 4.196633 3.798530 2.403375 17 C 5.321240 4.398084 2.830016 2.523135 1.390544 18 C 5.104252 4.657731 5.364254 5.437151 6.628134 19 O 5.317984 3.938957 3.934874 4.326262 5.032786 20 C 3.447280 3.032602 2.355554 1.481314 2.458464 21 N 3.997331 3.540686 3.228747 2.617362 3.521908 22 C 5.680289 4.130504 3.659433 4.100582 4.429820 23 H 2.590287 2.914885 2.140264 1.101243 2.148431 24 H 2.151507 2.825494 3.118334 3.641153 4.591719 25 H 3.382107 4.876847 5.206175 5.181802 6.070047 26 H 3.849416 5.664936 6.201404 5.849612 6.937380 27 H 3.376923 4.962911 5.706542 5.311066 6.629761 28 H 2.140253 2.964481 3.911033 3.857016 5.346549 29 H 4.936571 5.212422 4.040840 2.714660 2.150132 30 H 7.237708 7.212819 5.781308 4.662831 3.389536 31 H 8.229212 7.660376 6.079149 5.382433 3.862895 32 H 7.409339 6.353408 4.828169 4.664889 3.384612 33 H 5.162215 3.917844 2.472758 2.702588 2.135764 34 H 6.028477 5.550791 6.054737 5.975864 7.014184 35 H 5.536148 4.996994 5.905268 6.196238 7.429822 36 H 4.775702 4.735998 5.527373 5.459168 6.742669 37 H 5.796580 4.432178 3.632436 3.703269 3.763931 38 H 5.190386 3.499591 2.992674 3.753482 4.111589 39 H 6.723362 5.108186 4.658546 5.145420 5.326240 6 7 8 9 10 6 Al 0.000000 7 O 1.804565 0.000000 8 C 5.441421 3.879433 0.000000 9 C 6.439988 4.978410 1.387968 0.000000 10 C 6.374688 5.112278 2.407020 1.391288 0.000000 11 C 5.288497 4.214528 2.782952 2.409639 1.389222 12 C 4.007773 2.827019 2.419785 2.788821 2.410885 13 C 6.009016 5.812906 5.248441 5.811337 6.260768 14 C 7.138352 7.060212 6.509845 7.049264 7.555109 15 C 7.357660 7.358877 7.189243 7.914170 8.537792 16 C 6.517155 6.511207 6.791503 7.720747 8.413052 17 C 5.258143 5.133996 5.596093 6.612140 7.275723 18 C 1.936974 3.086687 6.494540 7.248121 6.840868 19 O 1.711105 2.966602 6.510080 7.660011 7.796833 20 C 2.798942 2.936830 4.367592 5.221696 5.309159 21 N 2.099959 2.876951 5.122004 5.932752 5.817546 22 C 2.853542 3.673083 6.680885 7.907386 8.241483 23 H 4.419728 3.691122 2.873471 3.579754 3.969316 24 H 5.858848 4.256751 1.084960 2.152464 3.393944 25 H 7.453567 5.958353 2.143574 1.083709 2.151178 26 H 7.355046 6.158869 3.388236 2.147882 1.083851 27 H 5.614121 4.796789 3.866763 3.392392 2.148518 28 H 3.214891 2.360375 3.394700 3.871268 3.399269 29 H 6.151854 5.883911 4.942200 5.273075 5.567688 30 H 8.014314 7.947354 7.127561 7.491442 7.924852 31 H 8.361441 8.418293 8.211760 8.901192 9.540807 32 H 7.009934 7.065683 7.584928 8.593607 9.341730 33 H 4.764458 4.609500 5.556744 6.723224 7.424246 34 H 2.545947 4.020333 7.408378 8.134091 7.676026 35 H 2.547614 3.402199 6.914516 7.704037 7.333831 36 H 2.556313 3.266777 6.135127 6.706450 6.126903 37 H 3.214602 4.105721 6.731465 7.879797 8.185873 38 H 3.174449 3.415786 6.057632 7.356258 7.851800 39 H 3.715755 4.623693 7.708906 8.962154 9.318734 11 12 13 14 15 11 C 0.000000 12 C 1.390851 0.000000 13 C 6.206908 5.697590 0.000000 14 C 7.570330 7.085266 1.389003 0.000000 15 C 8.506876 7.850423 2.404975 1.389371 0.000000 16 C 8.282675 7.435826 2.775762 2.406475 1.390170 17 C 7.061062 6.130732 2.409630 2.783946 2.409977 18 C 5.542470 4.502231 7.521650 8.692436 9.049125 19 O 6.830668 5.507627 6.221187 7.117399 7.015671 20 C 4.582006 3.585350 3.280079 4.493932 4.990674 21 N 4.858014 3.828717 4.282738 5.412623 5.856704 22 C 7.449173 6.132407 5.673720 6.379299 6.050842 23 H 3.769480 3.120072 2.624164 3.997175 4.774315 24 H 3.867825 3.399602 5.225217 6.368832 6.899719 25 H 3.392520 3.872506 6.209578 7.334323 8.205090 26 H 2.146884 3.392105 6.943507 8.181386 9.251204 27 H 1.083811 2.144351 6.854562 8.204063 9.197970 28 H 2.160997 1.082718 6.021496 7.397777 8.094536 29 H 5.562117 5.264495 1.085830 2.147831 3.388942 30 H 8.021207 7.697663 2.145407 1.083847 2.149888 31 H 9.550328 8.924967 3.387229 2.146722 1.084002 32 H 9.192938 8.268616 3.859665 3.389231 2.148597 33 H 7.127781 6.048423 3.383030 3.866401 3.399328 34 H 6.358524 5.390594 7.833014 8.915645 9.243858 35 H 6.055516 5.000153 8.410475 9.589795 9.881637 36 H 4.772485 3.917785 7.505901 8.746289 9.261365 37 H 7.432087 6.204629 4.885480 5.495250 5.177543 38 H 7.198757 5.866810 5.458853 6.193435 5.831598 39 H 8.516624 7.186208 6.542899 7.104459 6.608606 16 17 18 19 20 16 C 0.000000 17 C 1.388689 0.000000 18 C 8.320941 7.091174 0.000000 19 O 5.987224 4.889503 3.196152 0.000000 20 C 4.492403 3.282458 4.249241 3.459959 0.000000 21 N 5.325033 4.175275 3.297751 2.919867 1.153862 22 C 4.903878 3.943787 4.544330 1.396246 3.563736 23 H 4.528110 3.382623 5.789805 5.206447 2.072982 24 H 6.430849 5.302265 7.122825 6.689830 4.731808 25 H 8.097437 7.096847 8.322906 8.596741 6.091593 26 H 9.244343 8.171897 7.687110 8.815082 6.225746 27 H 9.029921 7.827154 5.517796 7.246513 5.092012 28 H 7.604410 6.276284 3.450584 4.840681 3.390211 29 H 3.861569 3.393317 7.474426 6.637262 3.359530 30 H 3.390594 3.867770 9.465858 8.080066 5.296580 31 H 2.149460 3.392087 10.044805 7.920857 6.038205 32 H 1.083907 2.143225 8.852527 6.238190 5.295654 33 H 2.160208 1.082761 6.674639 4.207706 3.349967 34 H 8.560999 7.429079 1.093957 3.417970 4.643622 35 H 9.061312 7.804154 1.094419 3.572675 5.132653 36 H 8.653775 7.400299 1.094787 4.076923 4.309383 37 H 4.136404 3.285523 4.895509 2.073628 3.115953 38 H 4.594864 3.543848 5.015724 2.077354 3.606912 39 H 5.407506 4.645672 5.201068 2.044298 4.626521 21 22 23 24 25 21 N 0.000000 22 C 3.388429 0.000000 23 H 3.130810 5.135775 0.000000 24 H 5.595861 6.665066 3.168797 0.000000 25 H 6.886020 8.742807 4.271931 2.477224 0.000000 26 H 6.710122 9.277708 4.846215 4.288979 2.476773 27 H 5.173097 7.994073 4.551264 4.951626 4.288703 28 H 3.305272 5.658948 3.574269 4.283923 4.954890 29 H 4.319065 6.292984 2.396302 5.093210 5.667287 30 H 6.173960 7.396054 4.680110 7.037152 7.695239 31 H 6.858792 6.887529 5.837002 7.881799 9.131295 32 H 6.037712 5.005139 5.476633 7.140814 8.958836 33 H 4.117568 3.164301 3.701125 5.210017 7.266161 34 H 3.553954 4.737740 6.385452 8.035923 9.208194 35 H 4.263098 4.955191 6.562875 7.500609 8.768178 36 H 3.433537 5.349116 5.603135 6.895048 7.790159 37 H 3.026947 1.100644 4.760106 6.741299 8.689269 38 H 3.728393 1.098893 4.785785 5.902795 8.123164 39 H 4.388909 1.094923 6.200383 7.636611 9.782165 26 27 28 29 30 26 H 0.000000 27 H 2.474718 0.000000 28 H 4.296088 2.488236 0.000000 29 H 6.147718 6.136510 5.658596 0.000000 30 H 8.431842 8.590253 8.053162 2.470190 0.000000 31 H 10.216339 10.229764 9.171755 4.283658 2.476177 32 H 10.205722 9.959893 8.391571 4.945462 4.287068 33 H 8.394521 7.921600 6.113088 4.276240 4.950149 34 H 8.481526 6.244295 4.341476 7.807114 9.652478 35 H 8.186060 6.043340 3.971968 8.398231 10.404651 36 H 6.890294 4.602022 2.836103 7.302313 9.442087 37 H 9.180756 7.955266 5.786613 5.544547 6.478856 38 H 8.912551 7.867736 5.552669 6.115834 7.252926 39 H 10.360304 9.045653 6.676074 7.235304 8.121045 31 32 33 34 35 31 H 0.000000 32 H 2.476939 0.000000 33 H 4.297690 2.489041 0.000000 34 H 10.188286 9.063315 7.063332 0.000000 35 H 10.881588 9.525116 7.273447 1.763233 0.000000 36 H 10.281145 9.290551 7.096365 1.765915 1.762302 37 H 5.994759 4.319651 2.740160 4.975488 5.500562 38 H 6.698585 4.679349 2.592364 5.409566 5.353080 39 H 7.337846 5.303611 3.825633 5.269966 5.488497 36 37 38 39 36 H 0.000000 37 H 5.590974 0.000000 38 H 5.728312 1.772826 0.000000 39 H 6.111852 1.770667 1.776030 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2881780 0.2199148 0.1473427 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.8031355575 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7720392142 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46510284 A.U. after 6 cycles Convg = 0.4594D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14838037D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020856 0.000012546 -0.000011513 2 16 0.000021898 0.000048252 0.000016620 3 7 0.000006202 -0.000034721 -0.000035593 4 6 -0.000006563 -0.000028158 -0.000033221 5 6 -0.000006974 -0.000029152 -0.000026578 6 13 -0.000126858 -0.000008769 0.000151888 7 8 -0.000044025 0.000014269 0.000069326 8 6 -0.000125271 0.000001418 0.000086912 9 6 -0.000084002 0.000004682 0.000063020 10 6 0.000109327 0.000024971 -0.000072290 11 6 0.000254392 0.000034685 -0.000172043 12 6 0.000204301 0.000031836 -0.000144416 13 6 0.000002665 0.000025254 0.000032684 14 6 0.000003363 0.000058055 0.000081492 15 6 -0.000004772 0.000035061 0.000067072 16 6 -0.000013760 -0.000022476 0.000005179 17 6 -0.000014183 -0.000050818 -0.000039219 18 6 -0.000133539 -0.000102308 0.000245397 19 8 0.000045676 0.000040517 -0.000060089 20 6 -0.000056754 -0.000013212 -0.000030875 21 7 -0.000163547 0.000019009 -0.000007099 22 6 0.000145985 -0.000033007 -0.000176560 23 1 -0.000000170 -0.000001652 -0.000001679 24 1 -0.000021727 -0.000000269 0.000017960 25 1 -0.000016266 0.000000668 0.000012716 26 1 0.000012027 0.000002245 -0.000007862 27 1 0.000032327 0.000003505 -0.000024827 28 1 0.000024372 0.000001709 -0.000018223 29 1 0.000000780 0.000003921 0.000003760 30 1 0.000000974 0.000008716 0.000010469 31 1 -0.000000240 0.000005186 0.000008680 32 1 -0.000001801 -0.000003246 -0.000000246 33 1 -0.000001232 -0.000006371 -0.000005738 34 1 -0.000015317 -0.000007765 0.000016577 35 1 -0.000004470 -0.000013981 0.000032172 36 1 -0.000023807 -0.000009044 0.000023244 37 1 -0.000061522 0.000061725 0.000061853 38 1 0.000015062 -0.000122085 -0.000007673 39 1 0.000026591 0.000048806 -0.000131277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254392 RMS 0.000066995 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000161 Magnitude of corrector gradient = 0.0007117525 Magnitude of analytic gradient = 0.0007246656 Magnitude of difference = 0.0001289336 Angle between gradients (degrees)= 10.2481 Pt 36 Step number 13 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913498 -1.381313 -0.656822 2 16 0 1.094572 0.004761 -1.504890 3 7 0 -0.450079 -0.167293 -1.190207 4 6 0 -0.882820 -0.579924 0.132360 5 6 0 -2.393834 -0.723322 0.207749 6 13 0 1.306546 2.551707 0.390803 7 8 0 1.792820 1.198832 -0.699938 8 6 0 1.657597 -2.649909 -1.167748 9 6 0 2.190653 -3.760700 -0.528646 10 6 0 2.960939 -3.600333 0.618787 11 6 0 3.207993 -2.328809 1.120899 12 6 0 2.689488 -1.208827 0.479604 13 6 0 -2.958191 -1.620282 1.108525 14 6 0 -4.339004 -1.741704 1.197637 15 6 0 -5.156466 -0.964686 0.386250 16 6 0 -4.590885 -0.069983 -0.514969 17 6 0 -3.210700 0.052496 -0.607388 18 6 0 2.814590 3.191409 1.424449 19 8 0 0.124334 3.610076 -0.249587 20 6 0 -0.424831 0.463073 1.079301 21 7 0 0.080406 1.356499 1.606484 22 6 0 -1.142394 3.404853 -0.799830 23 1 0 -0.415082 -1.518161 0.469509 24 1 0 1.041294 -2.766535 -2.053011 25 1 0 2.003440 -4.751508 -0.925718 26 1 0 3.373819 -4.469276 1.117987 27 1 0 3.811141 -2.203768 2.012642 28 1 0 2.889503 -0.209342 0.844694 29 1 0 -2.318866 -2.232536 1.737361 30 1 0 -4.774627 -2.446593 1.896268 31 1 0 -6.234093 -1.060647 0.453853 32 1 0 -5.226935 0.533697 -1.152045 33 1 0 -2.751061 0.729455 -1.316491 34 1 0 2.494447 3.897341 2.196393 35 1 0 3.540840 3.708686 0.789852 36 1 0 3.344660 2.373808 1.923524 37 1 0 -1.846046 2.991761 -0.060825 38 1 0 -1.116873 2.712257 -1.652863 39 1 0 -1.552593 4.358722 -1.147974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819632 0.000000 3 N 2.710136 1.585741 0.000000 4 C 3.014039 2.632969 1.451452 0.000000 5 C 4.442246 3.953760 2.457974 1.519674 0.000000 6 Al 4.115161 3.182062 3.602539 3.829782 4.944910 7 O 2.583325 1.600407 2.671564 3.318997 4.695385 8 C 1.391354 2.734581 3.256713 3.525456 4.692316 9 C 2.398901 4.041428 4.508181 4.472191 5.548465 10 C 2.765567 4.581488 5.166552 4.912633 6.092597 11 C 2.394527 4.099617 4.836822 4.557472 5.898465 12 C 1.386859 2.820420 3.705394 3.643828 5.113686 13 C 5.187188 5.088772 3.699456 2.518414 1.390839 14 C 6.531668 6.314867 4.827453 3.798651 2.408457 15 C 7.158629 6.602402 5.027040 4.298436 2.778895 16 C 6.636770 5.771478 4.196629 3.798529 2.403375 17 C 5.321246 4.398085 2.830020 2.523134 1.390544 18 C 5.104257 4.657704 5.364268 5.437213 6.628209 19 O 5.317979 3.938964 3.934874 4.326239 5.032759 20 C 3.447269 3.032603 2.355560 1.481314 2.458476 21 N 3.997299 3.540675 3.228752 2.617361 3.521927 22 C 5.680344 4.130588 3.659498 4.100586 4.429802 23 H 2.590297 2.914893 2.140263 1.101243 2.148428 24 H 2.151493 2.825484 3.118442 3.641336 4.591934 25 H 3.382102 4.876841 5.206220 5.181905 6.070177 26 H 3.849416 5.664932 6.201371 5.849572 6.937328 27 H 3.376910 4.962900 5.706440 5.310894 6.629560 28 H 2.140246 2.964483 3.910932 3.856834 5.346355 29 H 4.936558 5.212413 4.040823 2.714660 2.150130 30 H 7.237687 7.212802 5.781284 4.662830 3.389533 31 H 8.229197 7.660360 6.079132 5.382432 3.862894 32 H 7.409339 6.353403 4.828168 4.664889 3.384612 33 H 5.162230 3.917853 2.472778 2.702586 2.135763 34 H 6.028476 5.550795 6.054795 5.975957 7.014308 35 H 5.536171 4.996911 5.905191 6.196228 7.429797 36 H 4.775703 4.735958 5.527437 5.459340 6.742878 37 H 5.797686 4.433365 3.633711 3.704330 3.764843 38 H 5.189659 3.498988 2.991735 3.752368 4.110439 39 H 6.723319 5.108018 4.658555 5.145685 5.326616 6 7 8 9 10 6 Al 0.000000 7 O 1.804563 0.000000 8 C 5.441427 3.879425 0.000000 9 C 6.439993 4.978410 1.387969 0.000000 10 C 6.374683 5.112291 2.407013 1.391280 0.000000 11 C 5.288475 4.214548 2.782937 2.409624 1.389217 12 C 4.007746 2.827041 2.419770 2.788810 2.410883 13 C 6.009044 5.812921 5.248529 5.811395 6.260714 14 C 7.138389 7.060227 6.509924 7.049313 7.555047 15 C 7.357687 7.358885 7.189322 7.914220 8.537738 16 C 6.517161 6.511205 6.791588 7.720805 8.413015 17 C 5.258132 5.133990 5.596187 6.612206 7.275698 18 C 1.936966 3.086648 6.494545 7.248151 6.840926 19 O 1.711102 2.966607 6.510094 7.660018 7.796819 20 C 2.798944 2.936837 4.367653 5.221734 5.309122 21 N 2.099958 2.876944 5.122031 5.932760 5.817490 22 C 2.853555 3.673144 6.680977 7.907458 8.241507 23 H 4.419731 3.691137 2.873581 3.579825 3.969287 24 H 5.858863 4.256728 1.084952 2.152459 3.393930 25 H 7.453579 5.958346 2.143573 1.083705 2.151163 26 H 7.355040 6.158884 3.388230 2.147874 1.083851 27 H 5.614080 4.796811 3.866739 3.392368 2.148504 28 H 3.214834 2.360415 3.394684 3.871252 3.399258 29 H 6.151895 5.883933 4.942279 5.273123 5.567622 30 H 8.014368 7.947375 7.127625 7.491475 7.924774 31 H 8.361478 8.418302 8.211829 8.901232 9.540745 32 H 7.009930 7.065675 7.585010 8.593665 9.341698 33 H 4.764414 4.609480 5.556842 6.723298 7.424238 34 H 2.545976 4.020319 7.408390 8.134108 7.676039 35 H 2.547530 3.402119 6.914516 7.704100 7.333983 36 H 2.556323 3.266701 6.135135 6.706494 6.126985 37 H 3.215036 4.106629 6.732699 7.880959 8.186860 38 H 3.174163 3.415382 6.056884 7.355458 7.850970 39 H 3.715887 4.623573 7.708866 8.962168 9.318796 11 12 13 14 15 11 C 0.000000 12 C 1.390850 0.000000 13 C 6.206769 5.697466 0.000000 14 C 7.570187 7.085142 1.389002 0.000000 15 C 8.506745 7.850307 2.404974 1.389371 0.000000 16 C 8.282563 7.435724 2.775762 2.406473 1.390169 17 C 7.060963 6.130637 2.409628 2.783943 2.409975 18 C 5.542537 4.502273 7.521781 8.692580 9.049238 19 O 6.830632 5.507591 6.221180 7.117400 7.015667 20 C 4.581893 3.585230 3.280112 4.493973 4.990710 21 N 4.857889 3.828586 4.282786 5.412688 5.856765 22 C 7.449157 6.132399 5.673704 6.379281 6.050820 23 H 3.769368 3.119960 2.624152 3.997162 4.774305 24 H 3.867802 3.399579 5.225427 6.369034 6.899919 25 H 3.392500 3.872490 6.209710 7.334450 8.205214 26 H 2.146883 3.392104 6.943429 8.181298 9.251127 27 H 1.083803 2.144345 6.854322 8.203816 9.197741 28 H 2.160987 1.082713 6.021286 7.397568 8.094339 29 H 5.561965 5.264365 1.085830 2.147831 3.388941 30 H 8.021052 7.697533 2.145406 1.083846 2.149885 31 H 9.550192 8.924849 3.387229 2.146722 1.084002 32 H 9.192835 8.268521 3.859664 3.389229 2.148596 33 H 7.127705 6.048345 3.383028 3.866397 3.399325 34 H 6.358520 5.390581 7.833191 8.915851 9.244046 35 H 6.055718 5.000299 8.410521 9.589837 9.881621 36 H 4.772577 3.917835 7.506192 8.746602 9.261636 37 H 7.432916 6.205488 4.886225 5.495840 5.178052 38 H 7.197956 5.866064 5.457712 6.192354 5.830626 39 H 8.516691 7.186228 6.543393 7.105010 6.609116 16 17 18 19 20 16 C 0.000000 17 C 1.388688 0.000000 18 C 8.321003 7.091209 0.000000 19 O 5.987199 4.889463 3.196115 0.000000 20 C 4.492422 3.282462 4.249329 3.459936 0.000000 21 N 5.325070 4.175288 3.297847 2.919853 1.153862 22 C 4.903848 3.943757 4.544304 1.396239 3.563720 23 H 4.528106 3.382624 5.789883 5.206427 2.072976 24 H 6.431050 5.302472 7.122808 6.689866 4.731941 25 H 8.097562 7.096974 8.322931 8.596759 6.091671 26 H 9.244287 8.171856 7.687181 8.815063 6.225697 27 H 9.029723 7.826974 5.517882 7.246447 5.091819 28 H 7.604230 6.276111 3.450628 4.840616 3.389984 29 H 3.861567 3.393315 7.474588 6.637266 3.359571 30 H 3.390590 3.867765 9.466039 8.080083 5.296632 31 H 2.149457 3.392083 10.044934 7.920863 6.038247 32 H 1.083907 2.143225 8.852563 6.238158 5.295668 33 H 2.160206 1.082760 6.674612 4.207631 3.349944 34 H 8.561138 7.429180 1.093951 3.418007 4.643735 35 H 9.061228 7.804056 1.094407 3.572488 5.132673 36 H 8.653973 7.400456 1.094771 4.076919 4.309604 37 H 4.136988 3.286379 4.895654 2.073727 3.116730 38 H 4.593956 3.542804 5.015559 2.077464 3.605894 39 H 5.407897 4.645980 5.201179 2.044420 4.626952 21 22 23 24 25 21 N 0.000000 22 C 3.388413 0.000000 23 H 3.130797 5.135783 0.000000 24 H 5.595946 6.665207 3.169002 0.000000 25 H 6.886062 8.742903 4.272053 2.477223 0.000000 26 H 6.710056 9.277721 4.846171 4.288966 2.476757 27 H 5.172895 7.994006 4.551074 4.951595 4.288674 28 H 3.305028 5.658892 3.574081 4.283901 4.954870 29 H 4.319120 6.292978 2.396283 5.093403 5.667410 30 H 6.174044 7.396044 4.680091 7.037336 7.695351 31 H 6.858866 6.887511 5.836990 7.881985 9.131409 32 H 6.037744 5.005104 5.476631 7.141006 8.958959 33 H 4.117545 3.164254 3.701132 5.210218 7.266288 34 H 3.554078 4.737775 6.385543 8.035940 9.208217 35 H 4.263130 4.955006 6.562916 7.500539 8.768219 36 H 3.433772 5.349146 5.603325 6.895031 7.790198 37 H 3.027411 1.100862 4.761125 6.742663 8.690500 38 H 3.727587 1.099094 4.784706 5.902115 8.122369 39 H 4.389427 1.095141 6.200640 7.636532 9.782180 26 27 28 29 30 26 H 0.000000 27 H 2.474709 0.000000 28 H 4.296078 2.488223 0.000000 29 H 6.147625 6.136252 5.658380 0.000000 30 H 8.431734 8.589989 8.052948 2.470189 0.000000 31 H 10.216252 10.229530 9.171558 4.283658 2.476177 32 H 10.205673 9.959707 8.391403 4.945461 4.287065 33 H 8.394501 7.921453 6.112939 4.276237 4.950144 34 H 8.481541 6.244276 4.341429 7.807309 9.652720 35 H 8.186246 6.043623 3.972177 8.398335 10.404739 36 H 6.890395 4.602146 2.836143 7.302642 9.442448 37 H 9.181702 7.955913 5.787266 5.545296 6.479390 38 H 8.911697 7.866927 5.551989 6.114686 7.251844 39 H 10.360389 9.045739 6.676088 7.235815 8.121652 31 32 33 34 35 31 H 0.000000 32 H 2.476935 0.000000 33 H 4.297685 2.489039 0.000000 34 H 10.188498 9.063436 7.063371 0.000000 35 H 10.881578 9.524988 7.273274 1.763204 0.000000 36 H 10.281436 9.290715 7.096437 1.765920 1.762271 37 H 5.995153 4.320098 2.741127 4.975438 5.500561 38 H 6.697687 4.678628 2.591375 5.409513 5.352944 39 H 7.338382 5.303925 3.825742 5.270313 5.488240 36 37 38 39 36 H 0.000000 37 H 5.591327 0.000000 38 H 5.728034 1.773246 0.000000 39 H 6.112043 1.771042 1.776404 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2881764 0.2199162 0.1473422 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.8015853474 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7704887566 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46510281 A.U. after 6 cycles Convg = 0.5313D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14838625D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018732 0.000014053 -0.000014422 2 16 0.000023153 0.000046394 0.000015538 3 7 0.000005681 -0.000032094 -0.000035155 4 6 -0.000006685 -0.000028950 -0.000032910 5 6 -0.000006549 -0.000028717 -0.000027140 6 13 -0.000126954 -0.000010485 0.000152661 7 8 -0.000045267 0.000014159 0.000070072 8 6 -0.000122928 -0.000001034 0.000086436 9 6 -0.000085601 0.000005592 0.000057720 10 6 0.000110830 0.000022762 -0.000068946 11 6 0.000251564 0.000036839 -0.000171127 12 6 0.000205048 0.000030625 -0.000138747 13 6 0.000002560 0.000024235 0.000032716 14 6 0.000003282 0.000057525 0.000080528 15 6 -0.000004860 0.000034328 0.000066838 16 6 -0.000013667 -0.000021577 0.000004908 17 6 -0.000013441 -0.000049863 -0.000038587 18 6 -0.000139170 -0.000099125 0.000242668 19 8 0.000040165 0.000043084 -0.000064199 20 6 -0.000057987 -0.000014174 -0.000032495 21 7 -0.000162838 0.000021141 -0.000006356 22 6 0.000050681 -0.000031192 -0.000208262 23 1 0.000000060 -0.000001969 -0.000002055 24 1 -0.000025499 -0.000001598 0.000014451 25 1 -0.000018131 -0.000001877 0.000011283 26 1 0.000012737 0.000002468 -0.000007868 27 1 0.000036807 0.000004934 -0.000021195 28 1 0.000026615 0.000005574 -0.000018207 29 1 0.000000876 0.000003924 0.000004226 30 1 0.000000641 0.000008629 0.000011786 31 1 -0.000000628 0.000005352 0.000009377 32 1 -0.000001718 -0.000003302 -0.000000329 33 1 -0.000002338 -0.000006905 -0.000006327 34 1 -0.000017470 -0.000007912 0.000019816 35 1 0.000002162 -0.000009822 0.000027123 36 1 -0.000020692 -0.000015749 0.000029163 37 1 0.000016616 0.000107620 -0.000043044 38 1 -0.000003893 -0.000044524 0.000092037 39 1 0.000068107 -0.000078369 -0.000091980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251564 RMS 0.000066080 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000878 Magnitude of corrector gradient = 0.0007045701 Magnitude of analytic gradient = 0.0007147658 Magnitude of difference = 0.0001295848 Angle between gradients (degrees)= 10.4445 Pt 36 Step number 14 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913499 -1.381312 -0.656825 2 16 0 1.094574 0.004762 -1.504890 3 7 0 -0.450079 -0.167293 -1.190212 4 6 0 -0.882820 -0.579930 0.132353 5 6 0 -2.393834 -0.723329 0.207743 6 13 0 1.306539 2.551710 0.390807 7 8 0 1.792814 1.198830 -0.699929 8 6 0 1.657564 -2.649913 -1.167730 9 6 0 2.190629 -3.760702 -0.528633 10 6 0 2.960961 -3.600328 0.618774 11 6 0 3.208049 -2.328799 1.120865 12 6 0 2.689534 -1.208819 0.479576 13 6 0 -2.958190 -1.620278 1.108532 14 6 0 -4.339003 -1.741691 1.197656 15 6 0 -5.156467 -0.964677 0.386266 16 6 0 -4.590888 -0.069989 -0.514969 17 6 0 -3.210702 0.052483 -0.607399 18 6 0 2.814555 3.191380 1.424520 19 8 0 0.124344 3.610089 -0.249602 20 6 0 -0.424841 0.463071 1.079294 21 7 0 0.080382 1.356504 1.606480 22 6 0 -1.142377 3.404848 -0.799866 23 1 0 -0.415080 -1.518167 0.469499 24 1 0 1.041195 -2.766546 -2.052954 25 1 0 2.003368 -4.751516 -0.925677 26 1 0 3.373868 -4.469267 1.117959 27 1 0 3.811283 -2.203748 2.012558 28 1 0 2.889610 -0.209322 0.844614 29 1 0 -2.318863 -2.232518 1.737380 30 1 0 -4.774624 -2.446553 1.896318 31 1 0 -6.234095 -1.060620 0.453895 32 1 0 -5.226940 0.533685 -1.152048 33 1 0 -2.751068 0.729422 -1.316525 34 1 0 2.494345 3.897300 2.196456 35 1 0 3.540906 3.708637 0.790010 36 1 0 3.344525 2.373743 1.923671 37 1 0 -1.845848 2.991348 -0.061150 38 1 0 -1.116820 2.712685 -1.653072 39 1 0 -1.552749 4.358628 -1.147571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819631 0.000000 3 N 2.710137 1.585742 0.000000 4 C 3.014037 2.632967 1.451452 0.000000 5 C 4.442245 3.953760 2.457974 1.519674 0.000000 6 Al 4.115166 3.182065 3.602541 3.829787 4.944912 7 O 2.583323 1.600406 2.671561 3.318991 4.695379 8 C 1.391357 2.734581 3.256696 3.525422 4.692279 9 C 2.398902 4.041428 4.508172 4.472170 5.548440 10 C 2.765567 4.581487 5.166561 4.912644 6.092611 11 C 2.394530 4.099620 4.836847 4.557512 5.898511 12 C 1.386864 2.820422 3.705420 3.643869 5.113729 13 C 5.187190 5.088774 3.699461 2.518414 1.390840 14 C 6.531673 6.314872 4.827460 3.798652 2.408458 15 C 7.158634 6.602409 5.027047 4.298437 2.778896 16 C 6.636772 5.771483 4.196633 3.798530 2.403375 17 C 5.321245 4.398087 2.830020 2.523136 1.390544 18 C 5.104255 4.657716 5.364266 5.437193 6.628183 19 O 5.317987 3.938968 3.934885 4.326261 5.032782 20 C 3.447273 3.032602 2.355558 1.481315 2.458471 21 N 3.997312 3.540680 3.228751 2.617363 3.521920 22 C 5.680332 4.130568 3.659486 4.100593 4.429815 23 H 2.590292 2.914889 2.140263 1.101243 2.148430 24 H 2.151503 2.825487 3.118387 3.641248 4.591831 25 H 3.382105 4.876841 5.206197 5.181857 6.070117 26 H 3.849416 5.664933 6.201388 5.849595 6.937358 27 H 3.376920 4.962909 5.706495 5.310985 6.629667 28 H 2.140251 2.964483 3.910985 3.856929 5.346456 29 H 4.936563 5.212417 4.040830 2.714659 2.150131 30 H 7.237697 7.212811 5.781296 4.662830 3.389535 31 H 8.229206 7.660370 6.079142 5.382434 3.862895 32 H 7.409341 6.353408 4.828170 4.664890 3.384613 33 H 5.162227 3.917853 2.472772 2.702591 2.135765 34 H 6.028461 5.550781 6.054756 5.975898 7.014235 35 H 5.536187 4.996978 5.905258 6.196263 7.429838 36 H 4.775692 4.735967 5.527400 5.459255 6.742777 37 H 5.797213 4.432850 3.633175 3.703902 3.764494 38 H 5.190005 3.499294 2.992165 3.752841 4.110911 39 H 6.723289 5.108046 4.658504 5.145519 5.326404 6 7 8 9 10 6 Al 0.000000 7 O 1.804564 0.000000 8 C 5.441428 3.879427 0.000000 9 C 6.439994 4.978409 1.387968 0.000000 10 C 6.374688 5.112286 2.407017 1.391285 0.000000 11 C 5.288487 4.214541 2.782946 2.409634 1.389221 12 C 4.007759 2.827033 2.419779 2.788817 2.410885 13 C 6.009037 5.812911 5.248496 5.811374 6.260736 14 C 7.138378 7.060217 6.509895 7.049296 7.555072 15 C 7.357680 7.358878 7.189294 7.914204 8.537761 16 C 6.517161 6.511203 6.791558 7.720785 8.413032 17 C 5.258139 5.133990 5.596153 6.612183 7.275710 18 C 1.936970 3.086664 6.494544 7.248140 6.840904 19 O 1.711104 2.966606 6.510096 7.660023 7.796832 20 C 2.798947 2.936830 4.367630 5.221721 5.309138 21 N 2.099962 2.876944 5.122023 5.932761 5.817515 22 C 2.853548 3.673125 6.680953 7.907440 8.241506 23 H 4.419736 3.691128 2.873538 3.579797 3.969299 24 H 5.858859 4.256738 1.084958 2.152463 3.393939 25 H 7.453577 5.958349 2.143574 1.083708 2.151174 26 H 7.355047 6.158878 3.388234 2.147879 1.083851 27 H 5.614107 4.796805 3.866756 3.392385 2.148515 28 H 3.214864 2.360396 3.394695 3.871264 3.399267 29 H 6.151881 5.883920 4.942253 5.273109 5.567650 30 H 8.014346 7.947361 7.127608 7.491470 7.924809 31 H 8.361464 8.418295 8.211809 8.901224 9.540774 32 H 7.009935 7.065676 7.584981 8.593645 9.341713 33 H 4.764441 4.609490 5.556805 6.723270 7.424244 34 H 2.545950 4.020315 7.408370 8.134086 7.676017 35 H 2.547594 3.402187 6.914541 7.704096 7.333936 36 H 2.556312 3.266727 6.135122 6.706466 6.126941 37 H 3.214824 4.106217 6.732179 7.880474 8.186446 38 H 3.174276 3.415582 6.057245 7.355835 7.851351 39 H 3.715789 4.623580 7.708836 8.962113 9.318719 11 12 13 14 15 11 C 0.000000 12 C 1.390851 0.000000 13 C 6.206824 5.697514 0.000000 14 C 7.570244 7.085190 1.389003 0.000000 15 C 8.506797 7.850353 2.404975 1.389371 0.000000 16 C 8.282609 7.435765 2.775762 2.406474 1.390170 17 C 7.061004 6.130676 2.409629 2.783944 2.409976 18 C 5.542511 4.502255 7.521734 8.692528 9.049198 19 O 6.830652 5.507610 6.221196 7.117413 7.015681 20 C 4.581938 3.585276 3.280100 4.493957 4.990695 21 N 4.857940 3.828638 4.282768 5.412662 5.856739 22 C 7.449170 6.132409 5.673715 6.379292 6.050833 23 H 3.769412 3.120004 2.624157 3.997168 4.774310 24 H 3.867817 3.399595 5.225323 6.368934 6.899822 25 H 3.392514 3.872501 6.209647 7.334389 8.205156 26 H 2.146883 3.392104 6.943471 8.181345 9.251170 27 H 1.083810 2.144350 6.854449 8.203946 9.197862 28 H 2.160996 1.082718 6.021396 7.397678 8.094443 29 H 5.562025 5.264415 1.085830 2.147831 3.388942 30 H 8.021114 7.697583 2.145407 1.083847 2.149887 31 H 9.550247 8.924896 3.387229 2.146721 1.084002 32 H 9.192878 8.268560 3.859664 3.389230 2.148597 33 H 7.127739 6.048380 3.383030 3.866399 3.399326 34 H 6.358505 5.390568 7.833096 8.915743 9.243946 35 H 6.055650 5.000257 8.410531 9.589849 9.881658 36 H 4.772528 3.917802 7.506056 8.746456 9.261508 37 H 7.432564 6.205117 4.885954 5.495641 5.177887 38 H 7.198318 5.866405 5.458174 6.192784 5.831007 39 H 8.516612 7.186169 6.543132 7.104730 6.608859 16 17 18 19 20 16 C 0.000000 17 C 1.388689 0.000000 18 C 8.320982 7.091199 0.000000 19 O 5.987221 4.889491 3.196129 0.000000 20 C 4.492414 3.282460 4.249299 3.459956 0.000000 21 N 5.325054 4.175281 3.297815 2.919866 1.153862 22 C 4.903865 3.943776 4.544313 1.396244 3.563728 23 H 4.528109 3.382625 5.789857 5.206447 2.072981 24 H 6.430955 5.302375 7.122817 6.689856 4.731877 25 H 8.097506 7.096917 8.322924 8.596758 6.091635 26 H 9.244320 8.171882 7.687153 8.815079 6.225724 27 H 9.029829 7.827070 5.517849 7.246487 5.091920 28 H 7.604324 6.276201 3.450608 4.840651 3.390099 29 H 3.861568 3.393316 7.474525 6.637275 3.359553 30 H 3.390593 3.867768 9.465966 8.080085 5.296607 31 H 2.149459 3.392086 10.044884 7.920870 6.038228 32 H 1.083907 2.143225 8.852553 6.238182 5.295662 33 H 2.160206 1.082760 6.674634 4.207679 3.349959 34 H 8.561060 7.429118 1.093957 3.417981 4.643666 35 H 9.061295 7.804129 1.094415 3.572590 5.132692 36 H 8.653877 7.400377 1.094783 4.076915 4.309497 37 H 4.136784 3.286053 4.895568 2.073647 3.116418 38 H 4.594312 3.543226 5.015619 2.077391 3.606303 39 H 5.407691 4.645802 5.201102 2.044334 4.626712 21 22 23 24 25 21 N 0.000000 22 C 3.388414 0.000000 23 H 3.130805 5.135789 0.000000 24 H 5.595906 6.665158 3.168904 0.000000 25 H 6.886044 8.742873 4.271996 2.477224 0.000000 26 H 6.710090 9.277727 4.846196 4.288976 2.476769 27 H 5.172999 7.994049 4.551175 4.951617 4.288695 28 H 3.305149 5.658927 3.574180 4.283916 4.954885 29 H 4.319096 6.292983 2.396291 5.093310 5.667354 30 H 6.174004 7.396047 4.680100 7.037250 7.695303 31 H 6.858831 6.887519 5.836997 7.881899 9.131360 32 H 6.037730 5.005124 5.476633 7.140916 8.958903 33 H 4.117560 3.164290 3.701132 5.210123 7.266230 34 H 3.554003 4.737742 6.385485 8.035918 9.208192 35 H 4.263142 4.955112 6.562928 7.500600 8.768227 36 H 3.433659 5.349124 5.603232 6.895031 7.790174 37 H 3.027221 1.100706 4.760715 6.742080 8.689984 38 H 3.727894 1.098956 4.785170 5.902449 8.122744 39 H 4.389152 1.094988 6.200477 7.636516 9.782123 26 27 28 29 30 26 H 0.000000 27 H 2.474715 0.000000 28 H 4.296086 2.488234 0.000000 29 H 6.147676 6.136387 5.658493 0.000000 30 H 8.431793 8.590126 8.053059 2.470189 0.000000 31 H 10.216302 10.229653 9.171661 4.283658 2.476177 32 H 10.205703 9.959807 8.391490 4.945462 4.287067 33 H 8.394517 7.921536 6.113020 4.276240 4.950147 34 H 8.481519 6.244272 4.341435 7.807201 9.652589 35 H 8.186181 6.043510 3.972099 8.398316 10.404725 36 H 6.890342 4.602085 2.836113 7.302486 9.442276 37 H 9.181313 7.955653 5.786990 5.545018 6.479211 38 H 8.912089 7.867296 5.552300 6.115154 7.252271 39 H 10.360304 9.045663 6.676041 7.235542 8.121343 31 32 33 34 35 31 H 0.000000 32 H 2.476938 0.000000 33 H 4.297687 2.489038 0.000000 34 H 10.188384 9.063368 7.063346 0.000000 35 H 10.881610 9.525074 7.273387 1.763228 0.000000 36 H 10.281297 9.290634 7.096402 1.765912 1.762298 37 H 5.995033 4.319948 2.740748 4.975421 5.500554 38 H 6.698033 4.678905 2.591788 5.409500 5.353035 39 H 7.338115 5.303762 3.825657 5.270134 5.488354 36 37 38 39 36 H 0.000000 37 H 5.591147 0.000000 38 H 5.728139 1.772950 0.000000 39 H 6.111922 1.770782 1.776146 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2881767 0.2199156 0.1473423 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.8021110017 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7710146204 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46510282 A.U. after 5 cycles Convg = 0.8803D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14838799D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019906 0.000013027 -0.000012409 2 16 0.000022204 0.000047683 0.000016116 3 7 0.000005951 -0.000033264 -0.000035410 4 6 -0.000006627 -0.000028345 -0.000033255 5 6 -0.000006766 -0.000029228 -0.000026881 6 13 -0.000126728 -0.000008709 0.000150748 7 8 -0.000044397 0.000013906 0.000069460 8 6 -0.000126503 0.000000212 0.000086890 9 6 -0.000085701 0.000004359 0.000061691 10 6 0.000110418 0.000024317 -0.000071264 11 6 0.000255907 0.000036090 -0.000171672 12 6 0.000206091 0.000032533 -0.000143110 13 6 0.000002685 0.000025063 0.000033019 14 6 0.000003303 0.000058203 0.000082034 15 6 -0.000004951 0.000035098 0.000067625 16 6 -0.000013799 -0.000022413 0.000005015 17 6 -0.000013941 -0.000050935 -0.000039547 18 6 -0.000135986 -0.000102597 0.000248294 19 8 0.000044582 0.000041542 -0.000061389 20 6 -0.000057026 -0.000013303 -0.000031307 21 7 -0.000163265 0.000019772 -0.000007262 22 6 0.000118756 -0.000033817 -0.000187584 23 1 -0.000000076 -0.000001682 -0.000001718 24 1 -0.000021875 -0.000000580 0.000016946 25 1 -0.000016275 0.000000178 0.000012031 26 1 0.000011891 0.000002271 -0.000007723 27 1 0.000032085 0.000003673 -0.000024006 28 1 0.000024165 0.000001933 -0.000017887 29 1 0.000000744 0.000003800 0.000003733 30 1 0.000000929 0.000008524 0.000010319 31 1 -0.000000252 0.000005069 0.000008576 32 1 -0.000001757 -0.000003140 -0.000000262 33 1 -0.000001589 -0.000006374 -0.000005672 34 1 -0.000015484 -0.000007556 0.000016653 35 1 -0.000002640 -0.000012908 0.000030484 36 1 -0.000022598 -0.000010304 0.000024063 37 1 -0.000039497 0.000075162 0.000031330 38 1 0.000009752 -0.000097848 0.000023074 39 1 0.000038363 0.000010589 -0.000119744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255907 RMS 0.000066202 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000111 Magnitude of corrector gradient = 0.0007145050 Magnitude of analytic gradient = 0.0007160809 Magnitude of difference = 0.0000542444 Angle between gradients (degrees)= 4.3443 Pt 36 Step number 15 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17071 NET REACTION COORDINATE UP TO THIS POINT = 6.15270 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 15 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.914032 -1.380950 -0.657177 2 16 0 1.094804 0.005262 -1.504724 3 7 0 -0.449928 -0.168061 -1.191030 4 6 0 -0.882995 -0.580704 0.131439 5 6 0 -2.394010 -0.724117 0.207012 6 13 0 1.304976 2.551594 0.392666 7 8 0 1.791913 1.199127 -0.698497 8 6 0 1.654184 -2.649908 -1.165354 9 6 0 2.188335 -3.760562 -0.526976 10 6 0 2.963976 -3.599677 0.616834 11 6 0 3.214959 -2.327824 1.116158 12 6 0 2.695112 -1.207969 0.475687 13 6 0 -2.958113 -1.619608 1.109424 14 6 0 -4.338907 -1.740115 1.199867 15 6 0 -5.156595 -0.963734 0.388090 16 6 0 -4.591258 -0.070589 -0.514821 17 6 0 -3.211081 0.051111 -0.608447 18 6 0 2.810823 3.188624 1.431174 19 8 0 0.125211 3.610946 -0.250845 20 6 0 -0.426415 0.462691 1.078440 21 7 0 0.076547 1.356964 1.606329 22 6 0 -1.139683 3.403925 -0.805130 23 1 0 -0.415092 -1.518739 0.468883 24 1 0 1.033691 -2.766828 -2.047677 25 1 0 1.997911 -4.751678 -0.921793 26 1 0 3.377837 -4.468512 1.115412 27 1 0 3.822269 -2.202419 2.005048 28 1 0 2.897681 -0.208258 0.838764 29 1 0 -2.318597 -2.231281 1.738634 30 1 0 -4.774353 -2.443784 1.899839 31 1 0 -6.234221 -1.058960 0.456757 32 1 0 -5.227499 0.532633 -1.152140 33 1 0 -2.751757 0.727227 -1.318536 34 1 0 2.489144 3.894782 2.202281 35 1 0 3.540392 3.704796 0.799487 36 1 0 3.337454 2.369804 1.931950 37 1 0 -1.853329 3.020708 -0.058296 38 1 0 -1.115595 2.685222 -1.637702 39 1 0 -1.536427 4.352599 -1.185215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819631 0.000000 3 N 2.710057 1.585763 0.000000 4 C 3.014244 2.632883 1.451463 0.000000 5 C 4.442688 3.953967 2.458287 1.519686 0.000000 6 Al 4.115583 3.182462 3.603374 3.829719 4.944416 7 O 2.583296 1.600399 2.671637 3.318391 4.694759 8 C 1.391408 2.734594 3.253846 3.521442 4.688276 9 C 2.398906 4.041440 4.506381 4.469684 5.545866 10 C 2.765545 4.581529 5.167118 4.914163 6.094655 11 C 2.394514 4.099679 4.839327 4.562381 5.904147 12 C 1.386864 2.820451 3.708185 3.648948 5.119127 13 C 5.188028 5.089215 3.700009 2.518311 1.390850 14 C 6.532752 6.315566 4.828239 3.798566 2.408451 15 C 7.159639 6.603158 5.027865 4.298400 2.778864 16 C 6.637478 5.772085 4.197305 3.798564 2.403339 17 C 5.321650 4.398415 2.830442 2.523213 1.390523 18 C 5.103572 4.658112 5.364306 5.435203 6.625587 19 O 5.318272 3.938690 3.936448 4.328112 5.034767 20 C 3.448053 3.032505 2.355609 1.481198 2.457505 21 N 3.999499 3.541553 3.229256 2.617361 3.520318 22 C 5.678212 4.127139 3.658382 4.101258 4.431534 23 H 2.590718 2.915046 2.140294 1.101232 2.148515 24 H 2.151545 2.825423 3.112646 3.633369 4.583168 25 H 3.382139 4.876874 5.203264 5.177446 6.065016 26 H 3.849394 5.664981 6.202044 5.851320 6.939734 27 H 3.376925 4.963006 5.710096 5.317883 6.637804 28 H 2.140237 2.964439 3.915121 3.864264 5.354178 29 H 4.937421 5.212755 4.041254 2.714487 2.150139 30 H 7.238953 7.213591 5.782131 4.662722 3.389536 31 H 8.230343 7.661239 6.080044 5.382396 3.862863 32 H 7.410011 6.354050 4.828837 4.664956 3.384579 33 H 5.162499 3.918154 2.473098 2.702847 2.135808 34 H 6.028317 5.551076 6.054700 5.974084 7.011457 35 H 5.534594 4.997684 5.906254 6.195010 7.428555 36 H 4.774711 4.736166 5.526122 5.455229 6.737762 37 H 5.824626 4.458313 3.663450 3.734664 3.792946 38 H 5.164671 3.476454 2.963756 3.721590 4.081777 39 H 6.712532 5.091641 4.649396 5.147624 5.333553 6 7 8 9 10 6 Al 0.000000 7 O 1.804691 0.000000 8 C 5.441047 3.879690 0.000000 9 C 6.439672 4.978462 1.387947 0.000000 10 C 6.375004 5.111981 2.407034 1.391332 0.000000 11 C 5.289630 4.213954 2.782993 2.409685 1.389219 12 C 4.009200 2.826409 2.419863 2.788887 2.410909 13 C 6.007211 5.811763 5.244941 5.809253 6.263741 14 C 7.136088 7.059028 6.506852 7.047629 7.558439 15 C 7.355913 7.358017 7.186312 7.912496 8.540738 16 C 6.516513 6.510821 6.788345 7.718739 8.415264 17 C 5.258270 5.133809 5.592535 6.609779 7.277424 18 C 1.936977 3.087356 6.493706 7.246587 6.838687 19 O 1.711192 2.965664 6.509407 7.659756 7.797727 20 C 2.798485 2.936124 4.364834 5.220167 5.311371 21 N 2.099799 2.877432 5.121151 5.932935 5.821052 22 C 2.852637 3.669708 6.677151 7.904616 8.240901 23 H 4.419508 3.690589 2.869177 3.577058 3.971184 24 H 5.857856 4.257228 1.084977 2.152497 3.394003 25 H 7.452902 5.958555 2.143574 1.083722 2.151223 26 H 7.355339 6.158535 3.388244 2.147917 1.083852 27 H 5.615798 4.796042 3.866819 3.392446 2.148519 28 H 3.217530 2.359370 3.394765 3.871341 3.399319 29 H 6.149619 5.882483 4.938764 5.271066 5.571044 30 H 8.011468 7.945943 7.124885 7.490151 7.928678 31 H 8.359407 8.417386 8.209098 8.899766 9.543988 32 H 7.009697 7.065561 7.581972 8.591679 9.343743 33 H 4.765879 4.609997 5.553451 6.720962 7.425454 34 H 2.545804 4.020846 7.407502 8.132873 7.675027 35 H 2.548032 3.402868 6.913801 7.701892 7.329458 36 H 2.556054 3.267787 6.133856 6.704340 6.124028 37 H 3.224643 4.125022 6.759002 7.908245 8.215335 38 H 3.162185 3.397674 6.029793 7.327879 7.824692 39 H 3.715764 4.610763 7.695161 8.951566 9.313416 11 12 13 14 15 11 C 0.000000 12 C 1.390869 0.000000 13 C 6.213568 5.703510 0.000000 14 C 7.577156 7.091194 1.388990 0.000000 15 C 8.513151 7.855994 2.404957 1.389375 0.000000 16 C 8.288077 7.440829 2.775751 2.406482 1.390167 17 C 7.065945 6.135450 2.409642 2.783968 2.409984 18 C 5.540194 4.500707 7.516863 8.687037 9.044880 19 O 6.832586 5.509463 6.222211 7.118059 7.016653 20 C 4.587809 3.591427 3.278173 4.491624 4.988575 21 N 4.864931 3.835898 4.279726 5.408636 5.852822 22 C 7.450315 6.133165 5.675216 6.380924 6.052752 23 H 3.775030 3.125700 2.624389 3.997457 4.774558 24 H 3.867881 3.399666 5.217077 6.361249 6.892297 25 H 3.392568 3.872586 6.204666 7.329817 8.200687 26 H 2.146876 3.392124 6.946982 8.185317 9.254675 27 H 1.083825 2.144378 6.864065 8.213820 9.207003 28 H 2.161057 1.082719 6.029551 7.405754 8.102174 29 H 5.569295 5.270625 1.085831 2.147828 3.388934 30 H 8.028494 7.703789 2.145403 1.083848 2.149893 31 H 9.556768 8.930596 3.387209 2.146719 1.084002 32 H 9.197961 8.273288 3.859654 3.389235 2.148593 33 H 7.131813 6.052487 3.383076 3.866416 3.399290 34 H 6.358246 5.390883 7.827863 8.909499 9.238712 35 H 6.049685 4.995458 8.406896 9.585964 9.879373 36 H 4.769510 3.915834 7.498407 8.738071 9.254450 37 H 7.461479 6.233391 4.910870 5.516023 5.194864 38 H 7.174125 5.843359 5.428916 6.166453 5.809337 39 H 8.514695 7.182231 6.553916 7.117842 6.621503 16 17 18 19 20 16 C 0.000000 17 C 1.388692 0.000000 18 C 8.318664 7.089948 0.000000 19 O 5.989029 4.891947 3.196882 0.000000 20 C 4.490967 3.281669 4.246745 3.461619 0.000000 21 N 5.322179 4.173605 3.295743 2.920942 1.153847 22 C 4.906108 3.945977 4.544657 1.396441 3.564751 23 H 4.528264 3.382694 5.787210 5.208033 2.073102 24 H 6.423349 5.294361 7.122359 6.688045 4.725919 25 H 8.092921 7.092148 8.321399 8.595968 6.088344 26 H 9.246938 8.173893 7.684591 8.816115 6.228199 27 H 9.037803 7.834332 5.515043 7.249311 5.100268 28 H 7.611528 6.283205 3.449246 4.843569 3.399593 29 H 3.861559 3.393321 7.468658 6.637910 3.357632 30 H 3.390600 3.867793 9.459311 8.080281 5.294040 31 H 2.149457 3.392093 10.040133 7.921559 6.035936 32 H 1.083907 2.143224 8.851126 6.240181 5.294411 33 H 2.160146 1.082745 6.675453 4.211026 3.350028 34 H 8.557973 7.427419 1.093958 3.418563 4.641417 35 H 9.061163 7.804747 1.094410 3.574279 5.130752 36 H 8.649085 7.396841 1.094798 4.077197 4.304912 37 H 4.154610 3.311293 4.899085 2.073663 3.141927 38 H 4.575542 3.519797 5.008809 2.078446 3.576597 39 H 5.417196 4.651873 5.205662 2.045517 4.635478 21 22 23 24 25 21 N 0.000000 22 C 3.388864 0.000000 23 H 3.131320 5.136220 0.000000 24 H 5.592276 6.659255 3.160661 0.000000 25 H 6.884661 8.739106 4.267138 2.477290 0.000000 26 H 6.713843 9.277485 4.848245 4.289042 2.476809 27 H 5.182531 7.996822 4.558778 4.951697 4.288753 28 H 3.316305 5.661322 3.581709 4.283956 4.954979 29 H 4.316217 6.294134 2.396522 5.085352 5.662378 30 H 6.169528 7.397526 4.680438 7.029980 7.691004 31 H 6.854487 6.889413 5.837277 7.874741 9.127133 32 H 6.035030 5.007492 5.476778 7.133788 8.954527 33 H 4.117124 3.166556 3.701247 5.202854 7.261898 34 H 3.551943 4.738549 6.383218 8.034771 9.206651 35 H 4.261635 4.956655 6.560524 7.501454 8.766642 36 H 3.430071 5.348436 5.598476 6.894182 7.788051 37 H 3.043590 1.101774 4.790931 6.766690 8.717091 38 H 3.702595 1.100132 4.754124 5.874723 8.094068 39 H 4.400935 1.096291 6.202100 7.618110 9.769791 26 27 28 29 30 26 H 0.000000 27 H 2.474701 0.000000 28 H 4.296143 2.488324 0.000000 29 H 6.151665 6.146711 5.666741 0.000000 30 H 8.436412 8.600654 8.061239 2.470198 0.000000 31 H 10.220105 10.239028 9.179393 4.283650 2.476175 32 H 10.208088 9.967279 8.398284 4.945453 4.287071 33 H 8.395936 7.927601 6.119251 4.276294 4.950166 34 H 8.480315 6.244357 4.342928 7.801154 9.645066 35 H 8.181027 6.035563 3.965680 8.393257 10.399558 36 H 6.887011 4.598436 2.834583 7.293714 9.432554 37 H 9.210381 7.984414 5.814038 5.570352 6.498258 38 H 8.885184 7.844818 5.532766 6.084313 7.225470 39 H 10.356394 9.047744 6.675270 7.246252 8.135881 31 32 33 34 35 31 H 0.000000 32 H 2.476935 0.000000 33 H 4.297637 2.488946 0.000000 34 H 10.182510 9.061058 7.063752 0.000000 35 H 10.879057 9.526142 7.276199 1.763249 0.000000 36 H 10.273732 9.286831 7.095224 1.765862 1.762345 37 H 6.008426 4.332671 2.766845 4.973056 5.504180 38 H 6.678771 4.666601 2.571505 5.403948 5.353283 39 H 7.351891 5.311991 3.825980 5.281093 5.489334 36 37 38 39 36 H 0.000000 37 H 5.597230 0.000000 38 H 5.715904 1.775197 0.000000 39 H 6.115792 1.773219 1.778199 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882347 0.2198429 0.1473433 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7619216049 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7308294818 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46514353 A.U. after 9 cycles Convg = 0.6785D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14835299D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026375 0.000007873 0.000000504 2 16 0.000014623 0.000028888 0.000019482 3 7 0.000007943 -0.000054623 -0.000051639 4 6 -0.000010407 -0.000026761 -0.000027179 5 6 -0.000013610 -0.000031167 -0.000021776 6 13 -0.000107517 -0.000009584 0.000149000 7 8 -0.000053866 0.000020579 0.000074407 8 6 -0.000117079 0.000011126 0.000086746 9 6 -0.000066843 0.000005340 0.000073825 10 6 0.000103025 0.000029361 -0.000079441 11 6 0.000245238 0.000023731 -0.000167440 12 6 0.000187778 0.000027956 -0.000149744 13 6 -0.000000620 0.000020811 0.000028561 14 6 0.000000521 0.000047498 0.000071986 15 6 -0.000008379 0.000030686 0.000059989 16 6 -0.000018293 -0.000024592 0.000009866 17 6 -0.000021951 -0.000052553 -0.000045237 18 6 -0.000121452 -0.000091017 0.000217881 19 8 -0.000007268 0.000042061 -0.000106274 20 6 -0.000057450 -0.000004740 -0.000019679 21 7 -0.000165179 0.000030723 -0.000019603 22 6 -0.000372767 -0.000019243 -0.000400819 23 1 -0.000000783 -0.000000536 -0.000001882 24 1 -0.000016649 0.000002782 0.000028085 25 1 -0.000014153 0.000006805 0.000018158 26 1 0.000012300 0.000002160 -0.000009037 27 1 0.000028743 0.000000682 -0.000033997 28 1 0.000022364 -0.000001721 -0.000022216 29 1 0.000000454 0.000003128 0.000004070 30 1 0.000001355 0.000008807 0.000009604 31 1 0.000000058 0.000005188 0.000008703 32 1 -0.000001688 -0.000003364 -0.000000109 33 1 -0.000025741 -0.000027900 -0.000004838 34 1 -0.000015243 -0.000006884 0.000018516 35 1 -0.000003952 -0.000013246 0.000031331 36 1 -0.000024081 -0.000009037 0.000022574 37 1 0.000384015 0.000299600 -0.000526957 38 1 -0.000068402 0.000451736 0.000570015 39 1 0.000278582 -0.000730557 0.000184563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730557 RMS 0.000142901 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.914046 -1.380940 -0.657174 2 16 0 1.094788 0.005253 -1.504710 3 7 0 -0.449953 -0.168172 -1.191113 4 6 0 -0.883041 -0.580759 0.131375 5 6 0 -2.394064 -0.724209 0.206941 6 13 0 1.304958 2.551602 0.392713 7 8 0 1.791835 1.199105 -0.698406 8 6 0 1.653744 -2.649938 -1.165022 9 6 0 2.188030 -3.760570 -0.526725 10 6 0 2.964300 -3.599610 0.616660 11 6 0 3.215736 -2.327713 1.115655 12 6 0 2.695719 -1.207881 0.475276 13 6 0 -2.958134 -1.619532 1.109542 14 6 0 -4.338925 -1.739978 1.200109 15 6 0 -5.156661 -0.963668 0.388312 16 6 0 -4.591364 -0.070736 -0.514830 17 6 0 -3.211190 0.050831 -0.608651 18 6 0 2.810386 3.188272 1.432066 19 8 0 0.125405 3.611026 -0.250967 20 6 0 -0.426557 0.462710 1.078373 21 7 0 0.076269 1.357076 1.606241 22 6 0 -1.139300 3.404132 -0.805673 23 1 0 -0.415119 -1.518766 0.468867 24 1 0 1.032483 -2.766917 -2.046823 25 1 0 1.997045 -4.751745 -0.921149 26 1 0 3.378462 -4.468406 1.115059 27 1 0 3.824004 -2.202217 2.003911 28 1 0 2.898944 -0.208091 0.837820 29 1 0 -2.318596 -2.231038 1.738898 30 1 0 -4.774334 -2.443376 1.900386 31 1 0 -6.234288 -1.058706 0.457249 32 1 0 -5.227631 0.532380 -1.152221 33 1 0 -2.751965 0.726593 -1.319121 34 1 0 2.488042 3.894470 2.202912 35 1 0 3.541039 3.704066 0.801313 36 1 0 3.335860 2.369136 1.933683 37 1 0 -1.850811 3.014356 -0.062687 38 1 0 -1.114232 2.692386 -1.641912 39 1 0 -1.538642 4.352468 -1.178584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819624 0.000000 3 N 2.710053 1.585763 0.000000 4 C 3.014265 2.632868 1.451471 0.000000 5 C 4.442724 3.953980 2.458312 1.519696 0.000000 6 Al 4.115597 3.182496 3.603524 3.829794 4.944513 7 O 2.583267 1.600401 2.671670 3.318345 4.694735 8 C 1.391411 2.734567 3.253518 3.520998 4.687799 9 C 2.398900 4.041417 4.506183 4.469427 5.545569 10 C 2.765535 4.581519 5.167197 4.914366 6.094904 11 C 2.394514 4.099690 4.839635 4.562962 5.904814 12 C 1.386869 2.820464 3.708517 3.649530 5.119749 13 C 5.188096 5.089245 3.700058 2.518307 1.390851 14 C 6.532844 6.315625 4.828315 3.798568 2.408455 15 C 7.159752 6.603254 5.027972 4.298426 2.778881 16 C 6.637564 5.772172 4.197397 3.798600 2.403354 17 C 5.321688 4.398460 2.830487 2.523256 1.390530 18 C 5.103533 4.658277 5.364381 5.434960 6.625310 19 O 5.318267 3.938677 3.936654 4.328303 5.035044 20 C 3.448129 3.032504 2.355658 1.481219 2.457489 21 N 3.999650 3.541585 3.229315 2.617385 3.520274 22 C 5.678193 4.127006 3.658567 4.101595 4.432044 23 H 2.590747 2.915041 2.140292 1.101231 2.148522 24 H 2.151559 2.825366 3.111805 3.632226 4.581848 25 H 3.382143 4.876847 5.202866 5.176855 6.064278 26 H 3.849385 5.664978 6.202193 5.851653 6.940154 27 H 3.376953 4.963060 5.710711 5.319003 6.639125 28 H 2.140235 2.964446 3.915772 3.865405 5.355401 29 H 4.937518 5.212790 4.041313 2.714474 2.150144 30 H 7.239082 7.213672 5.782231 4.662714 3.389539 31 H 8.230499 7.661374 6.080188 5.382422 3.862883 32 H 7.410089 6.354141 4.828923 4.664993 3.384589 33 H 5.162512 3.918200 2.473106 2.702958 2.135834 34 H 6.028227 5.551003 6.054443 5.973537 7.010782 35 H 5.534580 4.998310 5.906945 6.195242 7.428886 36 H 4.774637 4.736337 5.525817 5.454293 6.736649 37 H 5.817748 4.450920 3.655712 3.728148 3.787439 38 H 5.170316 3.481276 2.971074 3.729809 4.090153 39 H 6.713039 5.093093 4.649902 5.146118 5.331424 6 7 8 9 10 6 Al 0.000000 7 O 1.804671 0.000000 8 C 5.440975 3.879682 0.000000 9 C 6.439619 4.978435 1.387944 0.000000 10 C 6.375028 5.111921 2.407037 1.391341 0.000000 11 C 5.289748 4.213876 2.783008 2.409702 1.389222 12 C 4.009332 2.826326 2.419880 2.788902 2.410911 13 C 6.007175 5.811677 5.244501 5.808994 6.264093 14 C 7.136033 7.058951 6.506455 7.047403 7.558819 15 C 7.355927 7.357999 7.185956 7.912297 8.541097 16 C 6.516663 6.510870 6.787960 7.718498 8.415538 17 C 5.258534 5.133892 5.592073 6.609468 7.277622 18 C 1.936987 3.087578 6.493642 7.246419 6.838415 19 O 1.711154 2.965561 6.509300 7.659692 7.797780 20 C 2.798526 2.936067 4.364522 5.220010 5.311642 21 N 2.099814 2.877415 5.120985 5.932906 5.821403 22 C 2.852600 3.669496 6.676974 7.904548 8.241053 23 H 4.419543 3.690528 2.868682 3.576768 3.971426 24 H 5.857663 4.257250 1.084998 2.152518 3.394029 25 H 7.452791 5.958552 2.143576 1.083731 2.151244 26 H 7.355386 6.158467 3.388251 2.147932 1.083853 27 H 5.616079 4.795958 3.866862 3.392490 2.148550 28 H 3.217890 2.359211 3.394778 3.871368 3.399351 29 H 6.149472 5.882344 4.938392 5.270882 5.571481 30 H 8.011284 7.945814 7.124575 7.490019 7.929141 31 H 8.359349 8.417357 8.208826 8.899647 9.544402 32 H 7.009907 7.065648 7.581599 8.591432 9.343983 33 H 4.766514 4.610279 5.552925 6.720571 7.425561 34 H 2.545546 4.020863 7.407315 8.132685 7.674911 35 H 2.548566 3.403483 6.913879 7.701629 7.328738 36 H 2.555865 3.268160 6.133726 6.704059 6.123605 37 H 3.221864 4.119241 6.751391 7.901088 8.209224 38 H 3.164174 3.400782 6.035689 7.334114 7.831014 39 H 3.714586 4.611545 7.695791 8.951781 9.313159 11 12 13 14 15 11 C 0.000000 12 C 1.390872 0.000000 13 C 6.214356 5.704191 0.000000 14 C 7.577959 7.091877 1.388991 0.000000 15 C 8.513911 7.856658 2.404964 1.389375 0.000000 16 C 8.288741 7.441437 2.775751 2.406472 1.390163 17 C 7.066546 6.136027 2.409634 2.783953 2.409979 18 C 5.539902 4.500528 7.516303 8.686432 9.044438 19 O 6.832746 5.509610 6.222373 7.118224 7.016888 20 C 4.588480 3.592103 3.278045 4.491467 4.988449 21 N 4.865655 3.836613 4.279544 5.408385 5.852585 22 C 7.450629 6.133421 5.675685 6.381429 6.053302 23 H 3.775690 3.126340 2.624413 3.997488 4.774604 24 H 3.867913 3.399695 5.215760 6.359968 6.891088 25 H 3.392595 3.872611 6.203891 7.329052 8.199983 26 H 2.146868 3.392120 6.947557 8.185940 9.255251 27 H 1.083854 2.144401 6.865626 8.215424 9.208502 28 H 2.161099 1.082737 6.030867 7.407070 8.103439 29 H 5.570153 5.271332 1.085834 2.147828 3.388941 30 H 8.029345 7.704483 2.145399 1.083853 2.149902 31 H 9.557553 8.931270 3.387211 2.146711 1.084004 32 H 9.198578 8.273858 3.859653 3.389228 2.148590 33 H 7.132347 6.053041 3.383077 3.866385 3.399246 34 H 6.358241 5.390904 7.826910 8.908429 9.237736 35 H 6.048718 4.994806 8.406839 9.585953 9.879691 36 H 4.769066 3.915581 7.496868 8.736434 9.253036 37 H 7.456278 6.227971 4.906445 5.512628 5.191986 38 H 7.180125 5.848957 5.437197 6.174268 5.816337 39 H 8.514250 7.182099 6.550974 7.114609 6.618650 16 17 18 19 20 16 C 0.000000 17 C 1.388691 0.000000 18 C 8.318499 7.089953 0.000000 19 O 5.989399 4.892422 3.196943 0.000000 20 C 4.490932 3.281749 4.246362 3.461748 0.000000 21 N 5.322065 4.173656 3.295301 2.920946 1.153849 22 C 4.906734 3.946666 4.544677 1.396417 3.565052 23 H 4.528297 3.382705 5.786868 5.208175 2.073132 24 H 6.422153 5.293090 7.122350 6.687753 4.725054 25 H 8.092223 7.091411 8.321238 8.595819 6.087896 26 H 9.247387 8.174239 7.684264 8.816213 6.228596 27 H 9.039120 7.835538 5.514689 7.249683 5.101542 28 H 7.612703 6.284350 3.449094 4.843927 3.401000 29 H 3.861563 3.393322 7.467899 6.637952 3.357437 30 H 3.390600 3.867784 9.458475 8.080318 5.293789 31 H 2.149470 3.392099 10.039582 7.921721 6.035746 32 H 1.083906 2.143221 8.851103 6.240618 5.294404 33 H 2.160094 1.082732 6.675975 4.211907 3.350393 34 H 8.557276 7.426957 1.093994 3.418175 4.640739 35 H 9.061862 7.805557 1.094417 3.575263 5.130787 36 H 8.648067 7.396071 1.094864 4.077010 4.303696 37 H 4.151248 3.306235 4.898090 2.072895 3.137103 38 H 4.582096 3.527417 5.009777 2.077336 3.583895 39 H 5.415202 4.650411 5.204314 2.044324 4.632581 21 22 23 24 25 21 N 0.000000 22 C 3.389007 0.000000 23 H 3.131381 5.136517 0.000000 24 H 5.591648 6.658748 3.159450 0.000000 25 H 6.884386 8.738896 4.266478 2.477310 0.000000 26 H 6.714311 9.277727 4.848628 4.289076 2.476840 27 H 5.183843 7.997455 4.560003 4.951759 4.288805 28 H 3.317787 5.661857 3.582877 4.283974 4.955016 29 H 4.315963 6.294499 2.396567 5.084150 5.661676 30 H 6.169141 7.397944 4.680481 7.028816 7.690332 31 H 6.854145 6.889906 5.837338 7.873647 9.126519 32 H 6.034947 5.008144 5.476806 7.132651 8.953844 33 H 4.117542 3.167575 3.701268 5.201558 7.261106 34 H 3.551203 4.738103 6.382663 8.034486 9.206404 35 H 4.261561 4.957614 6.560463 7.501889 8.766500 36 H 3.428764 5.348116 5.597438 6.894128 7.787774 37 H 3.040647 1.100091 4.784659 6.758202 8.709493 38 H 3.708212 1.098410 4.762137 5.880164 8.100286 39 H 4.397221 1.094476 6.200628 7.619066 9.770058 26 27 28 29 30 26 H 0.000000 27 H 2.474707 0.000000 28 H 4.296171 2.488382 0.000000 29 H 6.152354 6.148382 5.668067 0.000000 30 H 8.437153 8.602342 8.062551 2.470185 0.000000 31 H 10.220749 10.240557 9.180648 4.283646 2.476170 32 H 10.208489 9.968516 8.399392 4.945456 4.287075 33 H 8.396152 7.928672 6.120359 4.276314 4.950142 34 H 8.480210 6.244517 4.343193 7.800060 9.643750 35 H 8.180107 6.034110 3.964667 8.392845 10.399251 36 H 6.886503 4.597878 2.834415 7.291942 9.430621 37 H 9.204569 7.980413 5.809927 5.565850 6.495189 38 H 8.891689 7.850818 5.537817 6.092657 7.233275 39 H 10.355989 9.047107 6.675084 7.243105 8.132235 31 32 33 34 35 31 H 0.000000 32 H 2.476956 0.000000 33 H 4.297599 2.488875 0.000000 34 H 10.181372 9.060474 7.063840 0.000000 35 H 10.879310 9.527091 7.277602 1.763388 0.000000 36 H 10.272180 9.286003 7.095089 1.765765 1.762498 37 H 6.006251 4.330151 2.761262 4.973247 5.504020 38 H 6.685218 4.671774 2.578897 5.404078 5.353914 39 H 7.348867 5.310594 3.826078 5.278111 5.490317 36 37 38 39 36 H 0.000000 37 H 5.594940 0.000000 38 H 5.717752 1.772050 0.000000 39 H 6.113966 1.770090 1.775012 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882365 0.2198325 0.1473411 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7648321769 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7337445227 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46514573 A.U. after 8 cycles Convg = 0.5749D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14834010D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024459 0.000005998 0.000003501 2 16 0.000014024 0.000044118 0.000022997 3 7 -0.000001344 -0.000024516 -0.000036300 4 6 -0.000010225 -0.000025705 -0.000032017 5 6 -0.000012503 -0.000032917 -0.000026567 6 13 -0.000111221 0.000001475 0.000138024 7 8 -0.000044241 0.000008964 0.000064053 8 6 -0.000145964 0.000007132 0.000095733 9 6 -0.000082525 -0.000001611 0.000089867 10 6 0.000111976 0.000031260 -0.000086503 11 6 0.000282474 0.000028485 -0.000176382 12 6 0.000210773 0.000038916 -0.000168223 13 6 -0.000000590 0.000026718 0.000034108 14 6 -0.000000111 0.000055821 0.000087237 15 6 -0.000010585 0.000033517 0.000070388 16 6 -0.000021183 -0.000033441 0.000004326 17 6 -0.000022407 -0.000062739 -0.000047581 18 6 -0.000118170 -0.000117803 0.000268257 19 8 0.000073286 0.000045293 -0.000042947 20 6 -0.000056373 -0.000002606 -0.000027961 21 7 -0.000165846 0.000017916 -0.000018100 22 6 0.000355337 0.000006174 -0.000093864 23 1 -0.000000985 0.000000228 0.000000403 24 1 0.000003074 0.000005547 0.000031042 25 1 -0.000002799 0.000012508 0.000015447 26 1 0.000004666 0.000001177 -0.000006276 27 1 -0.000000377 -0.000004563 -0.000037304 28 1 0.000005399 -0.000015918 -0.000013620 29 1 -0.000000227 0.000002303 0.000000425 30 1 0.000001877 0.000005142 0.000000553 31 1 0.000001503 0.000001899 0.000002597 32 1 -0.000001944 -0.000002459 0.000000107 33 1 -0.000000602 -0.000004099 -0.000002529 34 1 -0.000002202 -0.000003046 -0.000002894 35 1 -0.000020908 -0.000023431 0.000037198 36 1 -0.000025452 0.000017220 -0.000005226 37 1 -0.000219433 -0.000055521 0.000284741 38 1 0.000056475 -0.000313480 -0.000236460 39 1 -0.000067107 0.000326044 -0.000190250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355337 RMS 0.000094542 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000031267 Magnitude of corrector gradient = 0.0007830179 Magnitude of analytic gradient = 0.0010226281 Magnitude of difference = 0.0007187492 Angle between gradients (degrees)= 44.4983 Pt 37 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.914010 -1.380956 -0.657113 2 16 0 1.094759 0.005215 -1.504698 3 7 0 -0.449987 -0.168126 -1.191068 4 6 0 -0.883078 -0.580681 0.131435 5 6 0 -2.394099 -0.724159 0.206984 6 13 0 1.305084 2.551616 0.392643 7 8 0 1.791858 1.199104 -0.698497 8 6 0 1.654033 -2.649912 -1.165149 9 6 0 2.188263 -3.760558 -0.526827 10 6 0 2.964130 -3.599663 0.616772 11 6 0 3.215240 -2.327813 1.115961 12 6 0 2.695295 -1.207966 0.475558 13 6 0 -2.958173 -1.619605 1.109453 14 6 0 -4.338962 -1.740154 1.199908 15 6 0 -5.156695 -0.963799 0.388154 16 6 0 -4.591397 -0.070731 -0.514841 17 6 0 -3.211228 0.050914 -0.608573 18 6 0 2.810795 3.188548 1.431348 19 8 0 0.125449 3.611048 -0.250849 20 6 0 -0.426512 0.462772 1.078410 21 7 0 0.076473 1.357072 1.606220 22 6 0 -1.139406 3.404142 -0.805142 23 1 0 -0.415161 -1.518682 0.468949 24 1 0 1.033345 -2.766826 -2.047282 25 1 0 1.997712 -4.751673 -0.921509 26 1 0 3.378079 -4.468491 1.115283 27 1 0 3.822762 -2.202408 2.004647 28 1 0 2.897951 -0.208276 0.838553 29 1 0 -2.318640 -2.231223 1.738699 30 1 0 -4.774370 -2.443811 1.899904 31 1 0 -6.234314 -1.059011 0.456881 32 1 0 -5.227655 0.532434 -1.152196 33 1 0 -2.752016 0.726834 -1.318890 34 1 0 2.489031 3.894876 2.202254 35 1 0 3.540599 3.704487 0.799833 36 1 0 3.337123 2.369730 1.932354 37 1 0 -1.852232 3.018557 -0.059589 38 1 0 -1.114981 2.687988 -1.639083 39 1 0 -1.537045 4.352734 -1.182422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819628 0.000000 3 N 2.710082 1.585765 0.000000 4 C 3.014291 2.632878 1.451477 0.000000 5 C 4.442730 3.953982 2.458312 1.519697 0.000000 6 Al 4.115569 3.182498 3.603528 3.829826 4.944606 7 O 2.583282 1.600399 2.671668 3.318389 4.694792 8 C 1.391380 2.734554 3.253741 3.521332 4.688139 9 C 2.398894 4.041414 4.506344 4.469682 5.545831 10 C 2.765537 4.581521 5.167197 4.914348 6.094840 11 C 2.394479 4.099672 4.839475 4.562672 5.904459 12 C 1.386823 2.820450 3.708330 3.649200 5.119388 13 C 5.188050 5.089212 3.700025 2.518313 1.390846 14 C 6.532779 6.315578 4.828267 3.798571 2.408450 15 C 7.159711 6.603222 5.027936 4.298428 2.778882 16 C 6.637563 5.772170 4.197385 3.798598 2.403355 17 C 5.321717 4.398483 2.830501 2.523253 1.390529 18 C 5.103554 4.658192 5.364423 5.435215 6.625652 19 O 5.318281 3.938747 3.936661 4.328263 5.035053 20 C 3.448104 3.032502 2.355656 1.481218 2.457557 21 N 3.999502 3.541502 3.229274 2.617368 3.520385 22 C 5.678242 4.127175 3.658598 4.101426 4.431876 23 H 2.590757 2.915031 2.140298 1.101231 2.148509 24 H 2.151459 2.825311 3.112333 3.633004 4.582748 25 H 3.382106 4.876825 5.203152 5.177337 6.064847 26 H 3.849384 5.664972 6.202136 5.851537 6.939963 27 H 3.376846 4.962974 5.710279 5.318257 6.638236 28 H 2.140172 2.964440 3.915311 3.864567 5.354513 29 H 4.937427 5.212731 4.041258 2.714484 2.150136 30 H 7.238951 7.213578 5.782140 4.662712 3.389524 31 H 8.230419 7.661310 6.080119 5.382419 3.862877 32 H 7.410097 6.354143 4.828914 4.664985 3.384588 33 H 5.162608 3.918282 2.473183 2.702955 2.135831 34 H 6.028353 5.551121 6.054787 5.974113 7.011529 35 H 5.534458 4.997760 5.906403 6.195025 7.428662 36 H 4.774750 4.736291 5.526181 5.455120 6.737652 37 H 5.822141 4.455707 3.660805 3.732327 3.791122 38 H 5.166755 3.478257 2.966534 3.724609 4.084954 39 H 6.712744 5.092266 4.649726 5.147084 5.332901 6 7 8 9 10 6 Al 0.000000 7 O 1.804667 0.000000 8 C 5.440991 3.879650 0.000000 9 C 6.439640 4.978438 1.387945 0.000000 10 C 6.375022 5.111978 2.406996 1.391286 0.000000 11 C 5.289680 4.213954 2.782909 2.409604 1.389190 12 C 4.009242 2.826409 2.419785 2.788832 2.410898 13 C 6.007350 5.811763 5.244786 5.809207 6.263947 14 C 7.136260 7.059045 6.506699 7.047574 7.558636 15 C 7.356136 7.358080 7.186219 7.912487 8.540951 16 C 6.516802 6.510925 6.788259 7.718727 8.415456 17 C 5.258614 5.133936 5.592406 6.609728 7.277584 18 C 1.936946 3.087452 6.493652 7.246521 6.838630 19 O 1.711145 2.965600 6.509388 7.659761 7.797771 20 C 2.798566 2.936111 4.364749 5.220187 5.311586 21 N 2.099807 2.877363 5.121045 5.932932 5.821236 22 C 2.852546 3.669588 6.677161 7.904667 8.241004 23 H 4.419547 3.690559 2.869063 3.577065 3.971391 24 H 5.857722 4.257131 1.084933 2.152469 3.393926 25 H 7.452836 5.958511 2.143565 1.083694 2.151139 26 H 7.355367 6.158533 3.388206 2.147873 1.083849 27 H 5.615871 4.796024 3.866685 3.392312 2.148433 28 H 3.217618 2.359381 3.394664 3.871256 3.399275 29 H 6.149698 5.882453 4.938599 5.271019 5.571266 30 H 8.011610 7.945934 7.124703 7.490066 7.928859 31 H 8.359621 8.417447 8.209017 8.899766 9.544205 32 H 7.010014 7.065681 7.581894 8.591665 9.343919 33 H 4.766470 4.610284 5.553316 6.720893 7.425611 34 H 2.545736 4.020895 7.407488 8.132897 7.675128 35 H 2.548027 3.402945 6.913659 7.701671 7.329150 36 H 2.555969 3.267963 6.133851 6.704318 6.124013 37 H 3.223537 4.122864 6.756308 7.905713 8.213139 38 H 3.162787 3.398704 6.032016 7.330230 7.827042 39 H 3.715178 4.610983 7.695475 8.951716 9.313340 11 12 13 14 15 11 C 0.000000 12 C 1.390868 0.000000 13 C 6.213906 5.703768 0.000000 14 C 7.577490 7.091451 1.388990 0.000000 15 C 8.513491 7.856272 2.404965 1.389374 0.000000 16 C 8.288396 7.441107 2.775746 2.406462 1.390155 17 C 7.066247 6.135726 2.409623 2.783937 2.409968 18 C 5.540152 4.500690 7.516844 8.687042 9.044951 19 O 6.832646 5.509508 6.222450 7.118358 7.017022 20 C 4.588151 3.591724 3.278195 4.491648 4.988605 21 N 4.865243 3.836150 4.279773 5.408693 5.852877 22 C 7.450428 6.133243 5.675528 6.381313 6.053220 23 H 3.775332 3.125944 2.624373 3.997444 4.774575 24 H 3.867752 3.399536 5.216637 6.360815 6.891941 25 H 3.392456 3.872503 6.204470 7.329604 8.200533 26 H 2.146864 3.392119 6.947249 8.185579 9.254942 27 H 1.083777 2.144344 6.864555 8.214318 9.207489 28 H 2.161033 1.082689 6.029877 7.406087 8.102530 29 H 5.569646 5.270875 1.085831 2.147823 3.388936 30 H 8.028816 7.704023 2.145391 1.083840 2.149883 31 H 9.557108 8.930871 3.387214 2.146719 1.083998 32 H 9.198262 8.273555 3.859648 3.389221 2.148587 33 H 7.132146 6.052825 3.383064 3.866363 3.399223 34 H 6.358402 5.391013 7.827882 8.909531 9.238766 35 H 6.049333 4.995186 8.406893 9.586013 9.879539 36 H 4.769513 3.915878 7.498180 8.737843 9.254291 37 H 7.459548 6.231363 4.909411 5.515024 5.194142 38 H 7.176303 5.845371 5.432050 6.169470 5.812116 39 H 8.514487 7.182130 6.552948 7.116847 6.620732 16 17 18 19 20 16 C 0.000000 17 C 1.388686 0.000000 18 C 8.318834 7.090190 0.000000 19 O 5.989476 4.892437 3.196776 0.000000 20 C 4.491029 3.281795 4.246714 3.461681 0.000000 21 N 5.322268 4.173768 3.295664 2.920876 1.153841 22 C 4.906654 3.946546 4.544498 1.396392 3.564778 23 H 4.528283 3.382703 5.787143 5.208119 2.073097 24 H 6.423007 5.293953 7.122266 6.687954 4.725615 25 H 8.092771 7.091955 8.321307 8.595944 6.088265 26 H 9.247170 8.174086 7.684527 8.816172 6.228454 27 H 9.038249 7.834756 5.514994 7.249391 5.100729 28 H 7.611893 6.283583 3.449263 4.843635 3.399984 29 H 3.861553 3.393309 7.468567 6.638073 3.357639 30 H 3.390573 3.867754 9.459268 8.080550 5.294048 31 H 2.149446 3.392074 10.040186 7.921926 6.035949 32 H 1.083907 2.143214 8.851346 6.240674 5.294471 33 H 2.160075 1.082725 6.675980 4.211794 3.350335 34 H 8.558101 7.427634 1.093951 3.418302 4.641417 35 H 9.061457 7.805087 1.094357 3.574341 5.130721 36 H 8.649048 7.396899 1.094756 4.077020 4.304725 37 H 4.153791 3.309858 4.898531 2.073367 3.140025 38 H 4.578200 3.522835 5.008975 2.077956 3.579154 39 H 5.416805 4.651650 5.204886 2.044948 4.634269 21 22 23 24 25 21 N 0.000000 22 C 3.388735 0.000000 23 H 3.131302 5.136345 0.000000 24 H 5.591978 6.659174 3.160293 0.000000 25 H 6.884572 8.739128 4.267032 2.477294 0.000000 26 H 6.714076 9.277611 4.848484 4.288970 2.476717 27 H 5.182984 7.996964 4.559150 4.951519 4.288583 28 H 3.316679 5.661408 3.581966 4.283804 4.954866 29 H 4.316246 6.294367 2.396499 5.084911 5.662179 30 H 6.169574 7.397891 4.680405 7.029521 7.690754 31 H 6.854522 6.889885 5.837292 7.874409 9.126991 32 H 6.035119 5.008086 5.476795 7.133472 8.954381 33 H 4.117502 3.167400 3.701297 5.202420 7.261671 34 H 3.551921 4.738228 6.383204 8.034666 9.206633 35 H 4.261547 4.956673 6.560413 7.501352 8.766422 36 H 3.429822 5.348197 5.598298 6.894135 7.787999 37 H 3.042262 1.101202 4.788639 6.763737 8.714439 38 H 3.704443 1.099514 4.757060 5.876812 8.096438 39 H 4.399313 1.095575 6.201547 7.618597 9.769995 26 27 28 29 30 26 H 0.000000 27 H 2.474640 0.000000 28 H 4.296108 2.488296 0.000000 29 H 6.151961 6.147226 5.667045 0.000000 30 H 8.436669 8.601159 8.061550 2.470180 0.000000 31 H 10.220379 10.239517 9.179743 4.283648 2.476171 32 H 10.208300 9.967702 8.398643 4.945446 4.287052 33 H 8.396111 7.928056 6.119731 4.276302 4.950105 34 H 8.480438 6.244579 4.343127 7.801133 9.645069 35 H 8.180678 6.035114 3.965376 8.393140 10.399540 36 H 6.886984 4.598426 2.834676 7.293417 9.432261 37 H 9.208278 7.982801 5.812344 5.568803 6.497382 38 H 8.887593 7.846913 5.534495 6.087433 7.228480 39 H 10.356250 9.047366 6.675053 7.245159 8.134742 31 32 33 34 35 31 H 0.000000 32 H 2.476931 0.000000 33 H 4.297557 2.488848 0.000000 34 H 10.182537 9.061213 7.064242 0.000000 35 H 10.879221 9.526522 7.276841 1.763187 0.000000 36 H 10.273543 9.286847 7.095583 1.765836 1.762266 37 H 6.007990 4.332214 2.765402 4.972970 5.503792 38 H 6.681365 4.668786 2.574594 5.403828 5.353131 39 H 7.351097 5.311893 3.826477 5.279673 5.489265 36 37 38 39 36 H 0.000000 37 H 5.596268 0.000000 38 H 5.716439 1.774153 0.000000 39 H 6.114871 1.772040 1.777093 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882315 0.2198361 0.1473381 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7593840876 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7282945143 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46514548 A.U. after 7 cycles Convg = 0.9762D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14830469D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013273 0.000015181 -0.000014681 2 16 0.000014676 0.000036748 0.000017552 3 7 0.000005142 -0.000043096 -0.000035777 4 6 -0.000012267 -0.000026521 -0.000031889 5 6 -0.000011005 -0.000028830 -0.000028313 6 13 -0.000110623 -0.000014127 0.000153002 7 8 -0.000047758 0.000014048 0.000070508 8 6 -0.000114364 -0.000005420 0.000093448 9 6 -0.000084478 0.000009300 0.000052483 10 6 0.000116147 0.000019122 -0.000064121 11 6 0.000241501 0.000038895 -0.000176502 12 6 0.000201861 0.000021659 -0.000129282 13 6 -0.000000833 0.000020792 0.000031260 14 6 0.000000260 0.000050821 0.000074770 15 6 -0.000009191 0.000025654 0.000064329 16 6 -0.000020139 -0.000027297 0.000003119 17 6 -0.000020141 -0.000054735 -0.000041182 18 6 -0.000141676 -0.000089115 0.000223407 19 8 0.000043338 0.000054635 -0.000071387 20 6 -0.000065523 -0.000013951 -0.000035893 21 7 -0.000160718 0.000033045 -0.000010291 22 6 -0.000120439 -0.000041520 -0.000268257 23 1 0.000000003 -0.000001603 -0.000002080 24 1 -0.000032487 -0.000004829 0.000002259 25 1 -0.000019609 -0.000009225 0.000006274 26 1 0.000013306 0.000002001 -0.000006104 27 1 0.000045392 0.000008277 -0.000004874 28 1 0.000028126 0.000017707 -0.000013906 29 1 0.000000849 0.000003237 0.000004663 30 1 -0.000000889 0.000005739 0.000013626 31 1 -0.000002469 0.000004132 0.000009489 32 1 -0.000001902 -0.000003753 -0.000000709 33 1 -0.000006082 -0.000009627 -0.000006497 34 1 -0.000018028 -0.000006233 0.000023811 35 1 0.000017249 0.000001692 0.000009401 36 1 -0.000010147 -0.000028160 0.000038102 37 1 0.000176681 0.000172242 -0.000253473 38 1 -0.000040923 0.000177800 0.000281913 39 1 0.000133885 -0.000324686 0.000021803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324686 RMS 0.000085340 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000022389 Magnitude of corrector gradient = 0.0006881405 Magnitude of analytic gradient = 0.0009230901 Magnitude of difference = 0.0006693523 Angle between gradients (degrees)= 46.3074 Pt 37 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.914036 -1.380940 -0.657119 2 16 0 1.094775 0.005228 -1.504686 3 7 0 -0.449975 -0.168201 -1.191102 4 6 0 -0.883082 -0.580710 0.131409 5 6 0 -2.394107 -0.724170 0.206961 6 13 0 1.305038 2.551636 0.392707 7 8 0 1.791792 1.199108 -0.698424 8 6 0 1.654100 -2.649890 -1.165209 9 6 0 2.188318 -3.760543 -0.526892 10 6 0 2.964140 -3.599659 0.616757 11 6 0 3.215214 -2.327810 1.115995 12 6 0 2.695280 -1.207955 0.475596 13 6 0 -2.958176 -1.619633 1.109418 14 6 0 -4.338966 -1.740181 1.199883 15 6 0 -5.156707 -0.963806 0.388157 16 6 0 -4.591415 -0.070712 -0.514817 17 6 0 -3.211248 0.050926 -0.608563 18 6 0 2.810884 3.188626 1.431182 19 8 0 0.125497 3.611095 -0.250912 20 6 0 -0.426556 0.462765 1.078390 21 7 0 0.076355 1.357101 1.606224 22 6 0 -1.139453 3.404122 -0.804989 23 1 0 -0.415172 -1.518708 0.468945 24 1 0 1.033321 -2.766810 -2.047313 25 1 0 1.997708 -4.751667 -0.921569 26 1 0 3.378140 -4.468483 1.115237 27 1 0 3.822893 -2.202390 2.004618 28 1 0 2.898058 -0.208225 0.838495 29 1 0 -2.318640 -2.231233 1.738678 30 1 0 -4.774368 -2.443790 1.899943 31 1 0 -6.234329 -1.058978 0.456948 32 1 0 -5.227677 0.532463 -1.152159 33 1 0 -2.752060 0.726808 -1.318929 34 1 0 2.489101 3.894724 2.202316 35 1 0 3.540574 3.704783 0.799673 36 1 0 3.337329 2.369753 1.932060 37 1 0 -1.851823 3.018350 -0.059918 38 1 0 -1.115293 2.688660 -1.638804 39 1 0 -1.537236 4.352223 -1.181790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819620 0.000000 3 N 2.710059 1.585769 0.000000 4 C 3.014301 2.632878 1.451476 0.000000 5 C 4.442755 3.953992 2.458319 1.519699 0.000000 6 Al 4.115601 3.182532 3.603614 3.829848 4.944601 7 O 2.583272 1.600388 2.671663 3.318331 4.694727 8 C 1.391386 2.734545 3.253703 3.521365 4.688201 9 C 2.398895 4.041403 4.506294 4.469697 5.545874 10 C 2.765537 4.581513 5.167150 4.914340 6.094849 11 C 2.394486 4.099670 4.839444 4.562652 5.904446 12 C 1.386835 2.820451 3.708315 3.649188 5.119382 13 C 5.188070 5.089216 3.700016 2.518309 1.390847 14 C 6.532805 6.315591 4.828269 3.798571 2.408453 15 C 7.159749 6.603250 5.027960 4.298437 2.778888 16 C 6.637608 5.772207 4.197427 3.798611 2.403359 17 C 5.321760 4.398518 2.830547 2.523268 1.390529 18 C 5.103555 4.658152 5.364500 5.435318 6.625754 19 O 5.318298 3.938748 3.936776 4.328352 5.035134 20 C 3.448131 3.032502 2.355687 1.481225 2.457531 21 N 3.999583 3.541540 3.229335 2.617386 3.520342 22 C 5.678246 4.127207 3.658682 4.101397 4.431816 23 H 2.590793 2.915054 2.140289 1.101231 2.148513 24 H 2.151495 2.825316 3.112239 3.632969 4.582728 25 H 3.382120 4.876819 5.203072 5.177316 6.064846 26 H 3.849386 5.664966 6.202104 5.851557 6.940006 27 H 3.376886 4.963005 5.710337 5.318360 6.638358 28 H 2.140192 2.964437 3.915379 3.864677 5.354628 29 H 4.937447 5.212732 4.041241 2.714474 2.150138 30 H 7.238989 7.213600 5.782149 4.662713 3.389531 31 H 8.230471 7.661351 6.080157 5.382431 3.862887 32 H 7.410144 6.354184 4.828963 4.664998 3.384590 33 H 5.162659 3.918332 2.473252 2.702991 2.135838 34 H 6.028242 5.551053 6.054817 5.974092 7.011515 35 H 5.534659 4.997871 5.906578 6.195220 7.428820 36 H 4.774654 4.736165 5.526213 5.455222 6.737780 37 H 5.821692 4.455188 3.660446 3.732064 3.791010 38 H 5.167415 3.478965 2.967278 3.725098 4.085293 39 H 6.712355 5.091965 4.649349 5.146477 5.332224 6 7 8 9 10 6 Al 0.000000 7 O 1.804669 0.000000 8 C 5.441031 3.879643 0.000000 9 C 6.439678 4.978432 1.387943 0.000000 10 C 6.375050 5.111973 2.407005 1.391301 0.000000 11 C 5.289699 4.213952 2.782931 2.409631 1.389200 12 C 4.009261 2.826405 2.419809 2.788852 2.410905 13 C 6.007341 5.811693 5.244849 5.809252 6.263948 14 C 7.136246 7.058978 6.506770 7.047627 7.558640 15 C 7.356120 7.358022 7.186301 7.912550 8.540968 16 C 6.516784 6.510874 6.788345 7.718794 8.415483 17 C 5.258605 5.133887 5.592483 6.609786 7.277609 18 C 1.936946 3.087386 6.493664 7.246557 6.838684 19 O 1.711145 2.965551 6.509416 7.659794 7.797803 20 C 2.798564 2.936040 4.364800 5.220232 5.311611 21 N 2.099810 2.877340 5.121142 5.933030 5.821324 22 C 2.852498 3.669556 6.677182 7.904671 8.240983 23 H 4.419574 3.690523 2.869132 3.577104 3.971392 24 H 5.857764 4.257145 1.084962 2.152487 3.393961 25 H 7.452875 5.958516 2.143570 1.083711 2.151176 26 H 7.355398 6.158527 3.388220 2.147894 1.083851 27 H 5.615925 4.796039 3.866746 3.392377 2.148482 28 H 3.217651 2.359350 3.394700 3.871301 3.399317 29 H 6.149676 5.882376 4.938673 5.271078 5.571271 30 H 8.011568 7.945858 7.124803 7.490150 7.928877 31 H 8.359588 8.417389 8.209123 8.899852 9.544235 32 H 7.009995 7.065637 7.581978 8.591730 9.343948 33 H 4.766523 4.610280 5.553374 6.720935 7.425641 34 H 2.545697 4.020806 7.407390 8.132783 7.674988 35 H 2.548135 3.403078 6.913857 7.701913 7.329435 36 H 2.555954 3.267804 6.133772 6.704268 6.123984 37 H 3.223114 4.122288 6.755894 7.905327 8.212761 38 H 3.162880 3.399150 6.032739 7.330921 7.827662 39 H 3.714791 4.610662 7.695094 8.951290 9.312872 11 12 13 14 15 11 C 0.000000 12 C 1.390869 0.000000 13 C 6.213880 5.703751 0.000000 14 C 7.577465 7.091437 1.388991 0.000000 15 C 8.513479 7.856269 2.404967 1.389373 0.000000 16 C 8.288396 7.441114 2.775746 2.406461 1.390156 17 C 7.066250 6.135736 2.409620 2.783934 2.409968 18 C 5.540207 4.500715 7.516977 8.687174 9.045059 19 O 6.832670 5.509523 6.222544 7.118454 7.017108 20 C 4.588160 3.591730 3.278177 4.491624 4.988573 21 N 4.865319 3.836222 4.279736 5.408634 5.852797 22 C 7.450393 6.133216 5.675458 6.381242 6.053158 23 H 3.775318 3.125944 2.624359 3.997434 4.774578 24 H 3.867802 3.399589 5.216610 6.360795 6.891937 25 H 3.392502 3.872541 6.204461 7.329600 8.200545 26 H 2.146865 3.392121 6.947294 8.185629 9.255001 27 H 1.083815 2.144369 6.864684 8.214449 9.207620 28 H 2.161072 1.082716 6.030004 7.406214 8.102651 29 H 5.569614 5.270851 1.085832 2.147825 3.388939 30 H 8.028788 7.704005 2.145394 1.083847 2.149891 31 H 9.557099 8.930871 3.387215 2.146716 1.084001 32 H 9.198266 8.273566 3.859647 3.389221 2.148588 33 H 7.132174 6.052863 3.383066 3.866357 3.399212 34 H 6.358244 5.390863 7.827859 8.909518 9.238769 35 H 6.049636 4.995452 8.407086 9.586185 9.879664 36 H 4.769484 3.915803 7.498355 8.738029 9.254453 37 H 7.459160 6.230937 4.909404 5.515125 5.194285 38 H 7.176850 5.845919 5.432340 6.169671 5.812237 39 H 8.514014 7.181692 6.552233 7.116139 6.620080 16 17 18 19 20 16 C 0.000000 17 C 1.388685 0.000000 18 C 8.318908 7.090260 0.000000 19 O 5.989542 4.892502 3.196752 0.000000 20 C 4.490987 3.281757 4.246857 3.461761 0.000000 21 N 5.322175 4.173692 3.295872 2.920935 1.153848 22 C 4.906599 3.946497 4.544454 1.396401 3.564677 23 H 4.528299 3.382723 5.787256 5.208205 2.073110 24 H 6.423017 5.293959 7.122280 6.687965 4.725612 25 H 8.092796 7.091974 8.321355 8.595973 6.088283 26 H 9.247231 8.174141 7.684590 8.816215 6.228505 27 H 9.038373 7.834876 5.515074 7.249467 5.100859 28 H 7.612002 6.283689 3.449272 4.843668 3.400122 29 H 3.861555 3.393309 7.468698 6.638153 3.357617 30 H 3.390581 3.867758 9.459381 8.080624 5.294004 31 H 2.149456 3.392082 10.040276 7.921996 6.035902 32 H 1.083906 2.143213 8.851402 6.240728 5.294428 33 H 2.160060 1.082723 6.676077 4.211901 3.350347 34 H 8.558107 7.427637 1.093968 3.418391 4.641401 35 H 9.061539 7.805183 1.094380 3.574249 5.130933 36 H 8.649166 7.396998 1.094795 4.077029 4.304902 37 H 4.153866 3.309781 4.898286 2.073070 3.139769 38 H 4.578308 3.523075 5.008957 2.077665 3.579400 39 H 5.416199 4.651027 5.204587 2.044623 4.633563 21 22 23 24 25 21 N 0.000000 22 C 3.388574 0.000000 23 H 3.131338 5.136316 0.000000 24 H 5.592026 6.659183 3.160292 0.000000 25 H 6.884648 8.739123 4.267030 2.477297 0.000000 26 H 6.714185 9.277599 4.848514 4.289008 2.476765 27 H 5.183169 7.996984 4.559266 4.951608 4.288669 28 H 3.316875 5.661412 3.582098 4.283863 4.954928 29 H 4.316212 6.294280 2.396477 5.084901 5.662187 30 H 6.169486 7.397793 4.680397 7.029539 7.690789 31 H 6.854415 6.889812 5.837301 7.874437 9.127031 32 H 6.035019 5.008046 5.476813 7.133485 8.954406 33 H 4.117490 3.167436 3.701335 5.202405 7.261672 34 H 3.551929 4.738246 6.383151 8.034593 9.206530 35 H 4.261801 4.956610 6.560652 7.501544 8.766678 36 H 3.430100 5.348171 5.598401 6.894066 7.787966 37 H 3.041982 1.100646 4.788377 6.763274 8.714041 38 H 3.704495 1.098962 4.757596 5.877548 8.097139 39 H 4.398574 1.095036 6.200950 7.618236 9.769562 26 27 28 29 30 26 H 0.000000 27 H 2.474668 0.000000 28 H 4.296145 2.488344 0.000000 29 H 6.152013 6.147355 5.667171 0.000000 30 H 8.436737 8.601286 8.061671 2.470180 0.000000 31 H 10.220452 10.239648 9.179861 4.283648 2.476172 32 H 10.208361 9.967822 8.398743 4.945448 4.287061 33 H 8.396164 7.928189 6.119853 4.276310 4.950106 34 H 8.480293 6.244429 4.342977 7.801069 9.645007 35 H 8.180968 6.035420 3.965598 8.393355 10.399702 36 H 6.886969 4.598427 2.834576 7.293590 9.432436 37 H 9.207941 7.982534 5.811997 5.568752 6.497484 38 H 8.888216 7.847457 5.534974 6.087757 7.228665 39 H 10.355777 9.046940 6.674659 7.244420 8.133996 31 32 33 34 35 31 H 0.000000 32 H 2.476945 0.000000 33 H 4.297553 2.488827 0.000000 34 H 10.182519 9.061234 7.064321 0.000000 35 H 10.879319 9.526567 7.276954 1.763259 0.000000 36 H 10.273694 9.286946 7.095693 1.765805 1.762361 37 H 6.008170 4.332322 2.765267 4.972862 5.503456 38 H 6.681428 4.668801 2.574916 5.403744 5.353109 39 H 7.350458 5.311383 3.825995 5.279476 5.489037 36 37 38 39 36 H 0.000000 37 H 5.596066 0.000000 38 H 5.716522 1.773148 0.000000 39 H 6.114543 1.771095 1.776046 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882314 0.2198356 0.1473369 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7611131614 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7300244912 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46514570 A.U. after 6 cycles Convg = 0.7717D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14834469D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016254 0.000011667 -0.000009484 2 16 0.000012168 0.000038712 0.000019288 3 7 0.000001624 -0.000033714 -0.000033711 4 6 -0.000011066 -0.000026835 -0.000032122 5 6 -0.000011427 -0.000031822 -0.000028371 6 13 -0.000108051 -0.000005521 0.000135885 7 8 -0.000044811 0.000008327 0.000067401 8 6 -0.000132384 -0.000003820 0.000090297 9 6 -0.000087075 0.000001319 0.000063773 10 6 0.000115964 0.000023607 -0.000069827 11 6 0.000264250 0.000038436 -0.000170074 12 6 0.000209115 0.000034853 -0.000140927 13 6 -0.000001142 0.000022266 0.000033110 14 6 -0.000000249 0.000052388 0.000082706 15 6 -0.000010947 0.000028688 0.000068953 16 6 -0.000020786 -0.000030832 0.000002486 17 6 -0.000020636 -0.000059587 -0.000045812 18 6 -0.000133758 -0.000102266 0.000252258 19 8 0.000061790 0.000048039 -0.000055934 20 6 -0.000059591 -0.000003557 -0.000031373 21 7 -0.000162281 0.000023742 -0.000017690 22 6 0.000108279 -0.000003698 -0.000177083 23 1 -0.000000486 -0.000000904 -0.000000494 24 1 -0.000016346 -0.000000481 0.000014979 25 1 -0.000012287 0.000000796 0.000009672 26 1 0.000010082 0.000001945 -0.000006380 27 1 0.000023918 0.000002566 -0.000021069 28 1 0.000018485 -0.000001029 -0.000013967 29 1 0.000000153 0.000002780 0.000002713 30 1 0.000000754 0.000006076 0.000007143 31 1 -0.000000331 0.000003187 0.000006572 32 1 -0.000002170 -0.000003135 -0.000000431 33 1 -0.000002249 -0.000005893 -0.000004917 34 1 -0.000012239 -0.000004588 0.000012386 35 1 0.000003002 -0.000008618 0.000019888 36 1 -0.000014487 -0.000010627 0.000021267 37 1 -0.000022780 0.000057274 0.000006437 38 1 0.000010465 -0.000062573 0.000023993 39 1 0.000031279 -0.000007168 -0.000081542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264250 RMS 0.000064548 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000251 Magnitude of corrector gradient = 0.0007111652 Magnitude of analytic gradient = 0.0006981902 Magnitude of difference = 0.0000604802 Angle between gradients (degrees)= 4.8046 Pt 37 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.914076 -1.380929 -0.657181 2 16 0 1.094772 0.005264 -1.504686 3 7 0 -0.449978 -0.168195 -1.191138 4 6 0 -0.883083 -0.580781 0.131348 5 6 0 -2.394105 -0.724264 0.206912 6 13 0 1.304922 2.551590 0.392802 7 8 0 1.791789 1.199095 -0.698324 8 6 0 1.653675 -2.649941 -1.164952 9 6 0 2.188010 -3.760564 -0.526683 10 6 0 2.964435 -3.599586 0.616593 11 6 0 3.215972 -2.327677 1.115509 12 6 0 2.695904 -1.207852 0.475159 13 6 0 -2.958164 -1.619540 1.109569 14 6 0 -4.338956 -1.739979 1.200162 15 6 0 -5.156703 -0.963682 0.388363 16 6 0 -4.591416 -0.070794 -0.514830 17 6 0 -3.211241 0.050738 -0.608707 18 6 0 2.810380 3.188261 1.432122 19 8 0 0.125498 3.611090 -0.251009 20 6 0 -0.426670 0.462740 1.078323 21 7 0 0.076081 1.357156 1.606182 22 6 0 -1.139221 3.404239 -0.805674 23 1 0 -0.415133 -1.518754 0.468896 24 1 0 1.032559 -2.766915 -2.046837 25 1 0 1.997122 -4.751729 -0.921163 26 1 0 3.378464 -4.468395 1.115077 27 1 0 3.823917 -2.202211 2.003963 28 1 0 2.898858 -0.208090 0.837890 29 1 0 -2.318620 -2.231089 1.738873 30 1 0 -4.774359 -2.443491 1.900322 31 1 0 -6.234326 -1.058794 0.457219 32 1 0 -5.227684 0.532326 -1.152218 33 1 0 -2.752004 0.726522 -1.319151 34 1 0 2.488329 3.894611 2.202915 35 1 0 3.540694 3.704076 0.800965 36 1 0 3.336273 2.369284 1.933475 37 1 0 -1.849682 3.010660 -0.063892 38 1 0 -1.113609 2.695658 -1.644381 39 1 0 -1.540279 4.353139 -1.174733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819630 0.000000 3 N 2.710089 1.585766 0.000000 4 C 3.014318 2.632863 1.451474 0.000000 5 C 4.442779 3.953990 2.458329 1.519699 0.000000 6 Al 4.115610 3.182515 3.603578 3.829813 4.944550 7 O 2.583248 1.600401 2.671679 3.318320 4.694727 8 C 1.391414 2.734576 3.253476 3.520932 4.687725 9 C 2.398903 4.041426 4.506173 4.469411 5.545544 10 C 2.765537 4.581529 5.167257 4.914472 6.095020 11 C 2.394514 4.099698 4.839749 4.563164 5.905035 12 C 1.386869 2.820472 3.708639 3.649735 5.119961 13 C 5.188166 5.089264 3.700088 2.518313 1.390853 14 C 6.532920 6.315654 4.828351 3.798574 2.408458 15 C 7.159830 6.603289 5.028009 4.298430 2.778883 16 C 6.637631 5.772204 4.197426 3.798601 2.403354 17 C 5.321738 4.398476 2.830500 2.523256 1.390530 18 C 5.103532 4.658285 5.364441 5.435012 6.625379 19 O 5.318293 3.938677 3.936751 4.328419 5.035214 20 C 3.448214 3.032491 2.355648 1.481219 2.457465 21 N 3.999768 3.541587 3.229308 2.617389 3.520239 22 C 5.678248 4.127029 3.658678 4.101707 4.432222 23 H 2.590803 2.915043 2.140312 1.101231 2.148529 24 H 2.151551 2.825381 3.111829 3.632266 4.581903 25 H 3.382141 4.876856 5.202881 5.176888 6.064314 26 H 3.849387 5.664983 6.202202 5.851670 6.940160 27 H 3.376935 4.963043 5.710698 5.318982 6.639090 28 H 2.140230 2.964441 3.915769 3.865381 5.355373 29 H 4.937567 5.212792 4.041326 2.714484 2.150145 30 H 7.239131 7.213680 5.782246 4.662723 3.389541 31 H 8.230559 7.661395 6.080208 5.382424 3.862883 32 H 7.410151 6.354170 4.828945 4.664987 3.384586 33 H 5.162543 3.918203 2.473101 2.702934 2.135823 34 H 6.028369 5.551155 6.054720 5.973854 7.011147 35 H 5.534379 4.997977 5.906643 6.195013 7.428656 36 H 4.774751 4.736441 5.526093 5.454678 6.737083 37 H 5.814114 4.447258 3.651709 3.724363 3.784097 38 H 5.173007 3.483487 2.974473 3.733819 4.094242 39 H 6.714161 5.094740 4.650967 5.146001 5.330852 6 7 8 9 10 6 Al 0.000000 7 O 1.804672 0.000000 8 C 5.440970 3.879677 0.000000 9 C 6.439611 4.978421 1.387943 0.000000 10 C 6.375032 5.111892 2.407036 1.391342 0.000000 11 C 5.289770 4.213836 2.783007 2.409702 1.389222 12 C 4.009366 2.826284 2.419882 2.788904 2.410913 13 C 6.007161 5.811646 5.244448 5.808994 6.264247 14 C 7.136018 7.058926 6.506414 7.047414 7.558982 15 C 7.355933 7.357990 7.185924 7.912311 8.541250 16 C 6.516709 6.510882 6.787917 7.718495 8.415663 17 C 5.258612 5.133912 5.592002 6.609438 7.277719 18 C 1.936992 3.087573 6.493640 7.246408 6.838397 19 O 1.711161 2.965524 6.509310 7.659715 7.797829 20 C 2.798507 2.936026 4.364505 5.220047 5.311805 21 N 2.099765 2.877391 5.121017 5.932994 5.821611 22 C 2.852576 3.669469 6.677008 7.904600 8.241140 23 H 4.419512 3.690476 2.868626 3.576765 3.971543 24 H 5.857689 4.257247 1.084984 2.152505 3.394017 25 H 7.452793 5.958534 2.143573 1.083725 2.151238 26 H 7.355369 6.158442 3.388245 2.147924 1.083852 27 H 5.616031 4.795913 3.866838 3.392466 2.148524 28 H 3.217852 2.359179 3.394774 3.871361 3.399340 29 H 6.149471 5.882309 4.938296 5.270840 5.571622 30 H 8.011311 7.945797 7.124475 7.489968 7.929278 31 H 8.359383 8.417355 8.208760 8.899627 9.544539 32 H 7.009953 7.065663 7.581562 8.591433 9.344100 33 H 4.766582 4.610293 5.552863 6.720542 7.425630 34 H 2.545714 4.020965 7.407451 8.132810 7.675029 35 H 2.548235 3.403156 6.913697 7.701510 7.328679 36 H 2.556031 3.268202 6.133842 6.704173 6.123712 37 H 3.220379 4.116380 6.747463 7.897254 8.205738 38 H 3.165464 3.402361 6.038472 7.337080 7.834063 39 H 3.714554 4.612769 7.697049 8.952781 9.313814 11 12 13 14 15 11 C 0.000000 12 C 1.390873 0.000000 13 C 6.214616 5.704423 0.000000 14 C 7.578225 7.092111 1.388992 0.000000 15 C 8.514159 7.856881 2.404966 1.389376 0.000000 16 C 8.288959 7.441640 2.775751 2.406473 1.390164 17 C 7.066742 6.136218 2.409637 2.783957 2.409983 18 C 5.539884 4.500521 7.516322 8.686447 9.044472 19 O 6.832814 5.509673 6.222510 7.118370 7.017049 20 C 4.588753 3.592374 3.278007 4.491414 4.988380 21 N 4.865971 3.836919 4.279484 5.408295 5.852469 22 C 7.450739 6.133522 5.675831 6.381587 6.053479 23 H 3.775896 3.126540 2.624428 3.997509 4.774628 24 H 3.867901 3.399685 5.215864 6.360092 6.891212 25 H 3.392588 3.872606 6.203978 7.329157 8.200084 26 H 2.146876 3.392127 6.947579 8.185967 9.255279 27 H 1.083831 2.144389 6.865571 8.215366 9.208455 28 H 2.161084 1.082722 6.030813 7.407015 8.103397 29 H 5.570424 5.271569 1.085833 2.147825 3.388939 30 H 8.029616 7.704721 2.145402 1.083849 2.149894 31 H 9.557800 8.931492 3.387216 2.146720 1.084002 32 H 9.198779 8.274045 3.859654 3.389234 2.148597 33 H 7.132491 6.053185 3.383074 3.866392 3.399260 34 H 6.358363 5.391044 7.827231 8.908756 9.238079 35 H 6.048672 4.994683 8.406622 9.585718 9.879419 36 H 4.769171 3.915694 7.497298 8.736872 9.253468 37 H 7.453166 6.224851 4.903519 5.510254 5.190021 38 H 7.183047 5.851686 5.441282 6.178120 5.819744 39 H 8.514719 7.182758 6.549911 7.113284 6.617430 16 17 18 19 20 16 C 0.000000 17 C 1.388692 0.000000 18 C 8.318572 7.090060 0.000000 19 O 5.989587 4.892635 3.196921 0.000000 20 C 4.490869 3.281714 4.246425 3.461808 0.000000 21 N 5.321960 4.173601 3.295396 2.920927 1.153851 22 C 4.906943 3.946901 4.544637 1.396408 3.565051 23 H 4.528316 3.382714 5.786858 5.208248 2.073126 24 H 6.422243 5.293130 7.122354 6.687802 4.725108 25 H 8.092286 7.091429 8.321225 8.595861 6.087972 26 H 9.247403 8.174240 7.684244 8.816238 6.228682 27 H 9.039086 7.835513 5.514657 7.249667 5.101594 28 H 7.612680 6.284341 3.449078 4.843899 3.401022 29 H 3.861561 3.393323 7.467938 6.638102 3.357458 30 H 3.390593 3.867783 9.458547 8.080518 5.293795 31 H 2.149459 3.392094 10.039652 7.921917 6.035703 32 H 1.083907 2.143216 8.851173 6.240795 5.294326 33 H 2.160112 1.082734 6.676060 4.212087 3.350319 34 H 8.557649 7.427359 1.093969 3.418346 4.641084 35 H 9.061577 7.805298 1.094433 3.574753 5.130611 36 H 8.648493 7.396505 1.094824 4.077147 4.304176 37 H 4.149194 3.303302 4.897528 2.072888 3.133930 38 H 4.585224 3.531045 5.010511 2.077231 3.587607 39 H 5.414434 4.650070 5.203929 2.044192 4.631586 21 22 23 24 25 21 N 0.000000 22 C 3.388887 0.000000 23 H 3.131384 5.136603 0.000000 24 H 5.591722 6.658847 3.159531 0.000000 25 H 6.884500 8.738982 4.266541 2.477300 0.000000 26 H 6.714459 9.277775 4.848640 4.289057 2.476823 27 H 5.183975 7.997442 4.559944 4.951722 4.288774 28 H 3.317881 5.661828 3.582811 4.283959 4.955003 29 H 4.315983 6.294650 2.396565 5.084202 5.661718 30 H 6.169134 7.398147 4.680488 7.028866 7.690364 31 H 6.854062 6.890113 5.837354 7.873727 9.126579 32 H 6.034818 5.008343 5.476822 7.132739 8.953907 33 H 4.117443 3.167790 3.701262 5.201590 7.261117 34 H 3.551578 4.738268 6.382901 8.034649 9.206538 35 H 4.261450 4.957096 6.560244 7.501630 8.766355 36 H 3.429340 5.348281 5.597757 6.894239 7.787883 37 H 3.038386 1.099954 4.780940 6.754240 8.705602 38 H 3.711213 1.098259 4.766034 5.882832 8.103287 39 H 4.395682 1.094287 6.200532 7.620710 9.771189 26 27 28 29 30 26 H 0.000000 27 H 2.474699 0.000000 28 H 4.296167 2.488369 0.000000 29 H 6.152351 6.148323 5.668013 0.000000 30 H 8.437142 8.602285 8.062508 2.470189 0.000000 31 H 10.220757 10.240511 9.180613 4.283651 2.476174 32 H 10.208507 9.968483 8.399370 4.945455 4.287073 33 H 8.396145 7.928638 6.120340 4.276306 4.950142 34 H 8.480306 6.244567 4.343268 7.800404 9.644155 35 H 8.180114 6.034207 3.964639 8.392701 10.399100 36 H 6.886611 4.597971 2.834519 7.292402 9.431133 37 H 9.201073 7.977455 5.807081 5.562896 6.493046 38 H 8.894772 7.853579 5.540154 6.096827 7.237186 39 H 10.356482 9.047172 6.675433 7.242029 8.130770 31 32 33 34 35 31 H 0.000000 32 H 2.476950 0.000000 33 H 4.297605 2.488889 0.000000 34 H 10.181767 9.060834 7.064193 0.000000 35 H 10.879068 9.526771 7.277278 1.763304 0.000000 36 H 10.272654 9.286402 7.095446 1.765850 1.762395 37 H 6.004758 4.328682 2.758106 4.973743 5.503177 38 H 6.688376 4.674167 2.582171 5.404917 5.353425 39 H 7.347541 5.309997 3.826420 5.277162 5.490078 36 37 38 39 36 H 0.000000 37 H 5.594191 0.000000 38 H 5.719180 1.771715 0.000000 39 H 6.113706 1.769731 1.774785 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882354 0.2198282 0.1473380 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7582546805 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7271679516 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46514400 A.U. after 8 cycles Convg = 0.4043D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14832360D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026216 0.000004672 0.000001892 2 16 0.000013098 0.000048054 0.000024739 3 7 -0.000001935 -0.000018052 -0.000030896 4 6 -0.000010188 -0.000024062 -0.000031500 5 6 -0.000012577 -0.000031803 -0.000024243 6 13 -0.000114966 -0.000001529 0.000143501 7 8 -0.000041371 0.000008779 0.000063767 8 6 -0.000118543 0.000011115 0.000087406 9 6 -0.000063435 0.000003873 0.000079294 10 6 0.000100985 0.000031084 -0.000081811 11 6 0.000245242 0.000021401 -0.000168626 12 6 0.000184860 0.000028245 -0.000155559 13 6 -0.000001561 0.000022661 0.000028884 14 6 0.000000434 0.000049980 0.000075970 15 6 -0.000008328 0.000028383 0.000060814 16 6 -0.000018857 -0.000029856 0.000004429 17 6 -0.000020787 -0.000054597 -0.000037764 18 6 -0.000105338 -0.000096128 0.000217423 19 8 0.000075825 0.000043146 -0.000035504 20 6 -0.000054849 0.000000759 -0.000026379 21 7 -0.000165383 0.000011925 -0.000017161 22 6 0.000419251 -0.000011151 -0.000051293 23 1 -0.000000651 -0.000001243 -0.000001460 24 1 -0.000013827 0.000003757 0.000031348 25 1 -0.000012461 0.000008135 0.000019561 26 1 0.000012042 0.000002029 -0.000009304 27 1 0.000026090 0.000000120 -0.000036538 28 1 0.000021211 -0.000006513 -0.000020525 29 1 0.000000680 0.000004226 0.000003236 30 1 0.000001680 0.000009349 0.000008966 31 1 0.000000252 0.000004874 0.000008127 32 1 -0.000002737 -0.000004372 -0.000000207 33 1 0.000002583 -0.000003820 -0.000007512 34 1 -0.000011772 -0.000007742 0.000012460 35 1 -0.000017376 -0.000021248 0.000040729 36 1 -0.000028169 0.000001331 0.000014114 37 1 -0.000275851 -0.000086090 0.000359784 38 1 0.000068624 -0.000382882 -0.000312237 39 1 -0.000098112 0.000433189 -0.000237924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433189 RMS 0.000104511 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000021878 Magnitude of corrector gradient = 0.0006633061 Magnitude of analytic gradient = 0.0011304623 Magnitude of difference = 0.0009102768 Angle between gradients (degrees)= 53.6297 Pt 37 Step number 5 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913991 -1.380966 -0.657092 2 16 0 1.094765 0.005204 -1.504703 3 7 0 -0.449977 -0.168058 -1.191006 4 6 0 -0.883047 -0.580619 0.131503 5 6 0 -2.394068 -0.724072 0.207050 6 13 0 1.305143 2.551632 0.392555 7 8 0 1.791906 1.199108 -0.698578 8 6 0 1.654466 -2.649866 -1.165436 9 6 0 2.188566 -3.760536 -0.527044 10 6 0 2.963820 -3.599726 0.616938 11 6 0 3.214487 -2.327930 1.116432 12 6 0 2.694698 -1.208059 0.475953 13 6 0 -2.958167 -1.619685 1.109329 14 6 0 -4.338957 -1.740311 1.199654 15 6 0 -5.156660 -0.963873 0.387952 16 6 0 -4.591335 -0.070611 -0.514828 17 6 0 -3.211169 0.051124 -0.608414 18 6 0 2.811223 3.188906 1.430475 19 8 0 0.125322 3.610961 -0.250744 20 6 0 -0.426378 0.462778 1.078491 21 7 0 0.076751 1.357003 1.606280 22 6 0 -1.139723 3.404023 -0.804567 23 1 0 -0.415156 -1.518647 0.468979 24 1 0 1.034262 -2.766726 -2.047892 25 1 0 1.998387 -4.751609 -0.921979 26 1 0 3.377636 -4.468576 1.115520 27 1 0 3.821506 -2.202584 2.005456 28 1 0 2.897018 -0.208411 0.839234 29 1 0 -2.318654 -2.231397 1.738502 30 1 0 -4.774388 -2.444120 1.899481 31 1 0 -6.234280 -1.059174 0.456544 32 1 0 -5.227574 0.532629 -1.152131 33 1 0 -2.751932 0.727198 -1.318567 34 1 0 2.489824 3.895068 2.201677 35 1 0 3.540305 3.705183 0.798423 36 1 0 3.338277 2.370254 1.930946 37 1 0 -1.853293 3.021209 -0.057223 38 1 0 -1.115863 2.684998 -1.637003 39 1 0 -1.536306 4.352793 -1.184720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819628 0.000000 3 N 2.710084 1.585766 0.000000 4 C 3.014277 2.632888 1.451477 0.000000 5 C 4.442705 3.953972 2.458292 1.519694 0.000000 6 Al 4.115554 3.182474 3.603446 3.829794 4.944574 7 O 2.583294 1.600391 2.671642 3.318410 4.694802 8 C 1.391356 2.734550 3.254029 3.521762 4.688606 9 C 2.398887 4.041413 4.506512 4.469940 5.546129 10 C 2.765536 4.581512 5.167109 4.914167 6.094617 11 C 2.394455 4.099644 4.839174 4.562123 5.903831 12 C 1.386792 2.820425 3.708009 3.648642 5.118798 13 C 5.187982 5.089173 3.699970 2.518317 1.390841 14 C 6.532687 6.315512 4.828187 3.798571 2.408443 15 C 7.159623 6.603148 5.027852 4.298420 2.778875 16 C 6.637510 5.772117 4.197328 3.798585 2.403352 17 C 5.321703 4.398467 2.830483 2.523238 1.390527 18 C 5.103597 4.658053 5.364401 5.435465 6.625951 19 O 5.318251 3.938745 3.936502 4.328079 5.034820 20 C 3.448038 3.032513 2.355658 1.481219 2.457605 21 N 3.999348 3.541458 3.229251 2.617357 3.520464 22 C 5.678296 4.127359 3.658531 4.101157 4.431470 23 H 2.590737 2.915031 2.140292 1.101231 2.148499 24 H 2.151413 2.825299 3.112924 3.633855 4.583737 25 H 3.382088 4.876820 5.203441 5.177803 6.065428 26 H 3.849383 5.664961 6.202027 5.851318 6.939683 27 H 3.376808 4.962929 5.709836 5.317451 6.637290 28 H 2.140144 2.964420 3.914828 3.863718 5.353611 29 H 4.937347 5.212696 4.041205 2.714495 2.150131 30 H 7.238838 7.213502 5.782049 4.662715 3.389515 31 H 8.230313 7.661219 6.080022 5.382411 3.862870 32 H 7.410051 6.354089 4.828861 4.664970 3.384586 33 H 5.162629 3.918289 2.473206 2.702927 2.135827 34 H 6.028323 5.551079 6.054892 5.974417 7.011947 35 H 5.534649 4.997489 5.906113 6.195073 7.428648 36 H 4.774745 4.736084 5.526344 5.455752 6.738431 37 H 5.825069 4.458983 3.664176 3.734991 3.793338 38 H 5.164524 3.476445 2.963486 3.721031 4.081188 39 H 6.712596 5.091802 4.649543 5.147596 5.333605 6 7 8 9 10 6 Al 0.000000 7 O 1.804669 0.000000 8 C 5.441042 3.879619 0.000000 9 C 6.439687 4.978437 1.387947 0.000000 10 C 6.375011 5.112022 2.406968 1.391248 0.000000 11 C 5.289585 4.214023 2.782845 2.409541 1.389170 12 C 4.009127 2.826484 2.419720 2.788783 2.410886 13 C 6.007451 5.811826 5.245208 5.809460 6.263620 14 C 7.136388 7.059104 6.507077 7.047790 7.558275 15 C 7.356201 7.358099 7.186587 7.912705 8.540630 16 C 6.516745 6.510893 6.788658 7.718987 8.415219 17 C 5.258475 5.133884 5.592855 6.610031 7.277409 18 C 1.936924 3.087260 6.493697 7.246677 6.838908 19 O 1.711137 2.965653 6.509447 7.659784 7.797689 20 C 2.798568 2.936144 4.365051 5.220350 5.311347 21 N 2.099812 2.877335 5.121190 5.932962 5.820922 22 C 2.852550 3.669787 6.677372 7.904773 8.240889 23 H 4.419552 3.690597 2.869548 3.577359 3.971178 24 H 5.857823 4.257055 1.084914 2.152453 3.393876 25 H 7.452913 5.958487 2.143566 1.083682 2.151082 26 H 7.355354 6.158583 3.388183 2.147842 1.083849 27 H 5.615701 4.796100 3.866610 3.392236 2.148398 28 H 3.217363 2.359502 3.394604 3.871203 3.399249 29 H 6.149865 5.882554 4.938994 5.271243 5.570885 30 H 8.011807 7.946021 7.125041 7.490241 7.928443 31 H 8.359719 8.417470 8.209350 8.899951 9.543855 32 H 7.009908 7.065621 7.582277 8.591922 9.343708 33 H 4.766167 4.610157 5.553769 6.721219 7.425514 34 H 2.545822 4.020792 7.407525 8.132954 7.675155 35 H 2.547814 3.402693 6.913738 7.702014 7.329868 36 H 2.556008 3.267605 6.133873 6.704486 6.124337 37 H 3.224674 4.125393 6.759704 7.908820 8.215586 38 H 3.161987 3.397592 6.029749 7.327767 7.824437 39 H 3.715617 4.610755 7.695364 8.951722 9.313413 11 12 13 14 15 11 C 0.000000 12 C 1.390864 0.000000 13 C 6.213156 5.703111 0.000000 14 C 7.576723 7.090792 1.388989 0.000000 15 C 8.512781 7.855647 2.404963 1.389372 0.000000 16 C 8.287783 7.440545 2.775744 2.406458 1.390151 17 C 7.065695 6.135199 2.409617 2.783927 2.409958 18 C 5.540462 4.500888 7.517416 8.687665 9.045418 19 O 6.832462 5.509332 6.222328 7.118254 7.016863 20 C 4.587525 3.591081 3.278347 4.491831 4.988762 21 N 4.864573 3.835470 4.279995 5.408990 5.853151 22 C 7.450145 6.133011 5.675155 6.380923 6.052801 23 H 3.774710 3.125332 2.624340 3.997403 4.774537 24 H 3.867669 3.399453 5.217589 6.361727 6.892833 25 H 3.392379 3.872441 6.205045 7.330155 8.201072 26 H 2.146855 3.392112 6.946843 8.185128 9.254541 27 H 1.083765 2.144330 6.863438 8.213170 9.206421 28 H 2.161014 1.082683 6.028917 7.405130 8.101612 29 H 5.568836 5.270194 1.085830 2.147823 3.388935 30 H 8.028000 7.703345 2.145388 1.083839 2.149880 31 H 9.556379 8.930240 3.387213 2.146720 1.083997 32 H 9.197693 8.273031 3.859646 3.389216 2.148581 33 H 7.131702 6.052379 3.383057 3.866353 3.399213 34 H 6.358348 5.390919 7.828559 8.910319 9.239460 35 H 6.050267 4.995897 8.407201 9.586300 9.879564 36 H 4.769873 3.916060 7.499325 8.739076 9.255333 37 H 7.461444 6.233395 4.911160 5.516370 5.195315 38 H 7.173756 5.843017 5.428325 6.165899 5.808850 39 H 8.514540 7.182083 6.553995 7.118006 6.621722 16 17 18 19 20 16 C 0.000000 17 C 1.388681 0.000000 18 C 8.319046 7.090272 0.000000 19 O 5.989205 4.892090 3.196669 0.000000 20 C 4.491106 3.281793 4.247085 3.461545 0.000000 21 N 5.322425 4.173800 3.296075 2.920825 1.153837 22 C 4.906186 3.946049 4.544410 1.396381 3.564505 23 H 4.528262 3.382698 5.787491 5.207974 2.073083 24 H 6.423914 5.294909 7.122232 6.688110 4.726249 25 H 8.093328 7.092534 8.321449 8.596017 6.088611 26 H 9.246872 8.173861 7.684859 8.816074 6.228174 27 H 9.037313 7.833903 5.515382 7.249104 5.099798 28 H 7.611038 6.282754 3.449448 4.843341 3.398926 29 H 3.861550 3.393302 7.469284 6.638017 3.357812 30 H 3.390566 3.867743 9.460044 8.080509 5.294267 31 H 2.149438 3.392063 10.040710 7.921802 6.036131 32 H 1.083906 2.143213 8.851436 6.240362 5.294528 33 H 2.160070 1.082725 6.675772 4.211285 3.350224 34 H 8.558553 7.427910 1.093944 3.418473 4.641810 35 H 9.061171 7.804726 1.094346 3.573757 5.130907 36 H 8.649762 7.397429 1.094737 4.077034 4.305552 37 H 4.155194 3.311955 4.898885 2.073686 3.141895 38 H 4.575103 3.519317 5.008528 2.078380 3.575969 39 H 5.417423 4.652059 5.205275 2.045393 4.635330 21 22 23 24 25 21 N 0.000000 22 C 3.388551 0.000000 23 H 3.131260 5.136107 0.000000 24 H 5.592400 6.659596 3.161195 0.000000 25 H 6.884760 8.739328 4.267552 2.477292 0.000000 26 H 6.713722 9.277451 4.848234 4.288924 2.476658 27 H 5.182007 7.996503 4.558271 4.951425 4.288492 28 H 3.315537 5.661011 3.581103 4.283728 4.954800 29 H 4.316488 6.294048 2.396457 5.085805 5.662727 30 H 6.169931 7.397530 4.680357 7.030380 7.691270 31 H 6.854846 6.889488 5.837249 7.875255 9.127497 32 H 6.035253 5.007618 5.476778 7.134334 8.954923 33 H 4.117381 3.166829 3.701305 5.203334 7.262240 34 H 3.552350 4.738379 6.383530 8.034737 9.206723 35 H 4.261782 4.956101 6.560686 7.501158 8.766676 36 H 3.430691 5.348289 5.599032 6.894070 7.788158 37 H 3.043335 1.101931 4.791182 6.767639 8.717795 38 H 3.701996 1.100235 4.753607 5.874791 8.094006 39 H 4.400726 1.096339 6.202057 7.618428 9.770017 26 27 28 29 30 26 H 0.000000 27 H 2.474617 0.000000 28 H 4.296084 2.488267 0.000000 29 H 6.151488 6.146028 5.666074 0.000000 30 H 8.436144 8.599939 8.060582 2.470181 0.000000 31 H 10.219941 10.238424 9.178826 4.283648 2.476172 32 H 10.208033 9.966824 8.397837 4.945443 4.287044 33 H 8.395978 7.927347 6.118995 4.276293 4.950093 34 H 8.480477 6.244456 4.342879 7.801895 9.646004 35 H 8.181525 6.036365 3.966321 8.393696 10.400018 36 H 6.887385 4.598903 2.834795 7.294731 9.433690 37 H 9.210583 7.984109 5.813737 5.570553 6.498562 38 H 8.884905 7.844333 5.532339 6.083722 7.224913 39 H 10.356375 9.047449 6.674979 7.246300 8.136062 31 32 33 34 35 31 H 0.000000 32 H 2.476919 0.000000 33 H 4.297545 2.488848 0.000000 34 H 10.183319 9.061581 7.064242 0.000000 35 H 10.879269 9.526041 7.276145 1.763147 0.000000 36 H 10.274662 9.287412 7.095746 1.765850 1.762232 37 H 6.008871 4.333316 2.767857 4.972818 5.503712 38 H 6.678319 4.666257 2.571206 5.403768 5.352754 39 H 7.352149 5.312267 3.826304 5.280807 5.488555 36 37 38 39 36 H 0.000000 37 H 5.597228 0.000000 38 H 5.715653 1.775541 0.000000 39 H 6.115505 1.773372 1.778447 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882299 0.2198452 0.1473391 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7663518120 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7352598166 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46514108 A.U. after 8 cycles Convg = 0.7871D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14831412D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004061 0.000022828 -0.000026830 2 16 0.000013921 0.000030259 0.000013165 3 7 0.000008447 -0.000055603 -0.000038432 4 6 -0.000012702 -0.000027492 -0.000031495 5 6 -0.000009495 -0.000026858 -0.000030627 6 13 -0.000102639 -0.000021531 0.000152836 7 8 -0.000050574 0.000017119 0.000074403 8 6 -0.000115496 -0.000017565 0.000088690 9 6 -0.000097809 0.000007952 0.000031110 10 6 0.000126568 0.000010434 -0.000049230 11 6 0.000245436 0.000051636 -0.000166971 12 6 0.000213181 0.000026925 -0.000106160 13 6 -0.000000525 0.000018003 0.000032550 14 6 -0.000000791 0.000048953 0.000074534 15 6 -0.000011109 0.000024108 0.000066891 16 6 -0.000020464 -0.000024309 0.000002190 17 6 -0.000018968 -0.000054104 -0.000044664 18 6 -0.000148692 -0.000084907 0.000226971 19 8 0.000015678 0.000057967 -0.000093075 20 6 -0.000070912 -0.000022296 -0.000039926 21 7 -0.000154111 0.000046813 -0.000005952 22 6 -0.000435511 -0.000044510 -0.000389987 23 1 0.000000342 -0.000001855 -0.000002411 24 1 -0.000040416 -0.000008791 -0.000008282 25 1 -0.000023867 -0.000015505 0.000000429 26 1 0.000014356 0.000002756 -0.000005694 27 1 0.000050935 0.000011248 0.000001149 28 1 0.000032052 0.000022385 -0.000013426 29 1 0.000000636 0.000003022 0.000005358 30 1 -0.000001246 0.000005737 0.000014857 31 1 -0.000002880 0.000004272 0.000010624 32 1 -0.000001551 -0.000003368 -0.000000969 33 1 -0.000012654 -0.000014952 -0.000005990 34 1 -0.000021046 -0.000006620 0.000027005 35 1 0.000025748 0.000006073 0.000004665 36 1 -0.000006854 -0.000035192 0.000044408 37 1 0.000436179 0.000319239 -0.000608320 38 1 -0.000099241 0.000498883 0.000618769 39 1 0.000272012 -0.000771154 0.000177836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771154 RMS 0.000153609 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000081316 Magnitude of corrector gradient = 0.0007086799 Magnitude of analytic gradient = 0.0016615309 Magnitude of difference = 0.0015586637 Angle between gradients (degrees)= 69.2727 Pt 37 Step number 6 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913977 -1.380971 -0.657095 2 16 0 1.094767 0.005185 -1.504717 3 7 0 -0.449972 -0.168149 -1.191057 4 6 0 -0.883050 -0.580661 0.131461 5 6 0 -2.394075 -0.724114 0.207001 6 13 0 1.305159 2.551655 0.392523 7 8 0 1.791875 1.199093 -0.698562 8 6 0 1.654107 -2.649918 -1.165239 9 6 0 2.188282 -3.760573 -0.526891 10 6 0 2.963989 -3.599692 0.616851 11 6 0 3.214988 -2.327843 1.116149 12 6 0 2.695101 -1.207986 0.475716 13 6 0 -2.958157 -1.619619 1.109408 14 6 0 -4.338947 -1.740193 1.199832 15 6 0 -5.156681 -0.963806 0.388111 16 6 0 -4.591379 -0.070687 -0.514834 17 6 0 -3.211211 0.050972 -0.608542 18 6 0 2.810879 3.188603 1.431241 19 8 0 0.125420 3.611029 -0.250828 20 6 0 -0.426413 0.462769 1.078450 21 7 0 0.076654 1.357037 1.606246 22 6 0 -1.139507 3.404124 -0.804991 23 1 0 -0.415159 -1.518687 0.468948 24 1 0 1.033229 -2.766850 -2.047293 25 1 0 1.997603 -4.751709 -0.921531 26 1 0 3.378087 -4.468502 1.115276 27 1 0 3.822898 -2.202394 2.004638 28 1 0 2.898086 -0.208227 0.838465 29 1 0 -2.318628 -2.231182 1.738716 30 1 0 -4.774353 -2.443734 1.899965 31 1 0 -6.234306 -1.058929 0.456959 32 1 0 -5.227638 0.532474 -1.152190 33 1 0 -2.752024 0.726804 -1.318953 34 1 0 2.488741 3.894802 2.202172 35 1 0 3.541183 3.704465 0.800154 36 1 0 3.336685 2.369588 1.932699 37 1 0 -1.851485 3.017192 -0.060742 38 1 0 -1.115185 2.689979 -1.639415 39 1 0 -1.537723 4.352089 -1.180568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819614 0.000000 3 N 2.710038 1.585763 0.000000 4 C 3.014245 2.632879 1.451474 0.000000 5 C 4.442683 3.953969 2.458292 1.519698 0.000000 6 Al 4.115569 3.182499 3.603546 3.829859 4.944635 7 O 2.583285 1.600395 2.671662 3.318386 4.694779 8 C 1.391391 2.734535 3.253766 3.521423 4.688235 9 C 2.398897 4.041393 4.506331 4.469715 5.545871 10 C 2.765536 4.581505 5.167122 4.914251 6.094734 11 C 2.394492 4.099671 4.839361 4.562474 5.904243 12 C 1.386845 2.820456 3.708217 3.649001 5.119185 13 C 5.187983 5.089187 3.699986 2.518309 1.390847 14 C 6.532708 6.315550 4.828230 3.798573 2.408455 15 C 7.159657 6.603207 5.027918 4.298441 2.778893 16 C 6.637525 5.772165 4.197384 3.798615 2.403364 17 C 5.321688 4.398485 2.830508 2.523271 1.390531 18 C 5.103586 4.658223 5.364455 5.435245 6.625682 19 O 5.318275 3.938779 3.936660 4.328212 5.034970 20 C 3.448031 3.032511 2.355689 1.481233 2.457602 21 N 3.999394 3.541490 3.229308 2.617384 3.520451 22 C 5.678272 4.127273 3.658639 4.101369 4.431751 23 H 2.590717 2.915033 2.140276 1.101232 2.148504 24 H 2.151518 2.825306 3.112278 3.632976 4.582688 25 H 3.382129 4.876809 5.203105 5.177316 6.064813 26 H 3.849385 5.664962 6.202116 5.851537 6.939976 27 H 3.376913 4.963032 5.710345 5.318342 6.638341 28 H 2.140210 2.964458 3.915362 3.864654 5.354611 29 H 4.937379 5.212721 4.041232 2.714475 2.150139 30 H 7.238907 7.213573 5.782126 4.662712 3.389535 31 H 8.230391 7.661319 6.080128 5.382437 3.862894 32 H 7.410065 6.354142 4.828921 4.665006 3.384596 33 H 5.162590 3.918296 2.473205 2.703004 2.135843 34 H 6.028229 5.550974 6.054552 5.973826 7.011204 35 H 5.534712 4.998205 5.906892 6.195425 7.429093 36 H 4.774707 4.736289 5.526005 5.454777 6.737258 37 H 5.820496 4.453948 3.658995 3.730865 3.789915 38 H 5.168501 3.479964 2.968573 3.726523 4.086666 39 H 6.712394 5.092215 4.649286 5.146070 5.331652 6 7 8 9 10 6 Al 0.000000 7 O 1.804656 0.000000 8 C 5.441025 3.879647 0.000000 9 C 6.439678 4.978444 1.387943 0.000000 10 C 6.375039 5.111997 2.407012 1.391312 0.000000 11 C 5.289668 4.213990 2.782951 2.409652 1.389209 12 C 4.009210 2.826443 2.419829 2.788868 2.410908 13 C 6.007438 5.811772 5.244856 5.809216 6.263794 14 C 7.136361 7.059057 6.506755 7.047569 7.558471 15 C 7.356213 7.358086 7.186287 7.912498 8.540815 16 C 6.516835 6.510917 6.788340 7.718758 8.415354 17 C 5.258626 5.133922 5.592498 6.609771 7.277502 18 C 1.936964 3.087487 6.493702 7.246583 6.838686 19 O 1.711127 2.965631 6.509415 7.659773 7.797746 20 C 2.798622 2.936111 4.364805 5.220189 5.311450 21 N 2.099872 2.877337 5.121052 5.932890 5.821063 22 C 2.852566 3.669671 6.677236 7.904708 8.240981 23 H 4.419618 3.690584 2.869167 3.577102 3.971285 24 H 5.857743 4.257150 1.084980 2.152501 3.393984 25 H 7.452875 5.958531 2.143574 1.083721 2.151201 26 H 7.355407 6.158548 3.388230 2.147908 1.083852 27 H 5.615951 4.796088 3.866789 3.392423 2.148516 28 H 3.217643 2.359387 3.394727 3.871328 3.399337 29 H 6.149764 5.882461 4.938716 5.271077 5.571126 30 H 8.011664 7.945935 7.124822 7.490126 7.928718 31 H 8.359665 8.417450 8.209131 8.899822 9.544091 32 H 7.010041 7.065672 7.581966 8.591690 9.343825 33 H 4.766547 4.610310 5.553366 6.720904 7.425545 34 H 2.545533 4.020787 7.407391 8.132825 7.675061 35 H 2.548516 3.403397 6.913900 7.701830 7.329220 36 H 2.555854 3.268032 6.133819 6.704274 6.123942 37 H 3.222821 4.121452 6.754645 7.904120 8.211643 38 H 3.163222 3.399844 6.033931 7.332137 7.828816 39 H 3.714587 4.610850 7.695201 8.951296 9.312731 11 12 13 14 15 11 C 0.000000 12 C 1.390869 0.000000 13 C 6.213642 5.703536 0.000000 14 C 7.577220 7.091221 1.388991 0.000000 15 C 8.513254 7.856066 2.404968 1.389373 0.000000 16 C 8.288198 7.440929 2.775746 2.406461 1.390158 17 C 7.066070 6.135561 2.409619 2.783932 2.409969 18 C 5.540195 4.500714 7.516937 8.687151 9.045034 19 O 6.832588 5.509449 6.222408 7.118326 7.016976 20 C 4.587891 3.591456 3.278265 4.491736 4.988699 21 N 4.864943 3.835844 4.279884 5.408839 5.853030 22 C 7.450359 6.133187 5.675421 6.381201 6.053098 23 H 3.775126 3.125748 2.624350 3.997420 4.774564 24 H 3.867838 3.399625 5.216518 6.360669 6.891818 25 H 3.392535 3.872567 6.204374 7.329480 8.200437 26 H 2.146864 3.392119 6.947240 8.185562 9.254941 27 H 1.083838 2.144383 6.864675 8.214442 9.207612 28 H 2.161090 1.082732 6.030010 7.406224 8.102654 29 H 5.569366 5.270633 1.085834 2.147825 3.388941 30 H 8.028535 7.703785 2.145394 1.083852 2.149898 31 H 9.556873 8.930670 3.387214 2.146711 1.084003 32 H 9.198082 8.273396 3.859648 3.389218 2.148585 33 H 7.132028 6.052720 3.383065 3.866353 3.399208 34 H 6.358317 5.390889 7.827622 8.909275 9.238472 35 H 6.049380 4.995327 8.407314 9.586474 9.880049 36 H 4.769426 3.915797 7.497774 8.737432 9.253893 37 H 7.458124 6.229876 4.908563 5.514457 5.193664 38 H 7.177887 5.846895 5.433710 6.170931 5.813321 39 H 8.513792 7.181539 6.551558 7.115410 6.619392 16 17 18 19 20 16 C 0.000000 17 C 1.388686 0.000000 18 C 8.318870 7.090205 0.000000 19 O 5.989401 4.892348 3.196793 0.000000 20 C 4.491110 3.281861 4.246727 3.461653 0.000000 21 N 5.322397 4.173864 3.295641 2.920887 1.153846 22 C 4.906519 3.946413 4.544527 1.396405 3.564747 23 H 4.528283 3.382708 5.787219 5.208098 2.073110 24 H 6.422923 5.293902 7.122335 6.687955 4.725597 25 H 8.092717 7.091929 8.321389 8.595947 6.088232 26 H 9.247185 8.174108 7.684583 8.816173 6.228404 27 H 9.038362 7.834862 5.515054 7.249438 5.100742 28 H 7.611992 6.283671 3.449267 4.843650 3.400018 29 H 3.861557 3.393310 7.468631 6.638003 3.357648 30 H 3.390588 3.867761 9.459317 8.080461 5.294075 31 H 2.149467 3.392090 10.040225 7.921842 6.036011 32 H 1.083906 2.143217 8.851378 6.240608 5.294561 33 H 2.160053 1.082722 6.676070 4.211808 3.350481 34 H 8.557764 7.427287 1.093995 3.418043 4.641091 35 H 9.061983 7.805591 1.094408 3.575014 5.131068 36 H 8.648674 7.396541 1.094860 4.076909 4.304255 37 H 4.153098 3.308686 4.898268 2.072903 3.139055 38 H 4.579289 3.524256 5.009144 2.077404 3.580734 39 H 5.415622 4.650525 5.204381 2.044415 4.633031 21 22 23 24 25 21 N 0.000000 22 C 3.388757 0.000000 23 H 3.131312 5.136309 0.000000 24 H 5.591943 6.659205 3.160255 0.000000 25 H 6.884510 8.739145 4.267000 2.477302 0.000000 26 H 6.713971 9.277625 4.848491 4.289035 2.476798 27 H 5.182915 7.997032 4.559269 4.951668 4.288727 28 H 3.316627 5.661465 3.582100 4.283905 4.954966 29 H 4.316276 6.294239 2.396487 5.084855 5.662140 30 H 6.169635 7.397725 4.680394 7.029456 7.690708 31 H 6.854631 6.889726 5.837292 7.874346 9.126949 32 H 6.035263 5.007967 5.476797 7.133387 8.954324 33 H 4.117694 3.167398 3.701319 5.202330 7.261612 34 H 3.551555 4.737929 6.382990 8.034555 9.206568 35 H 4.261826 4.957373 6.560767 7.501714 8.766626 36 H 3.429232 5.348038 5.597999 6.894146 7.787981 37 H 3.041822 1.100243 4.787254 6.761886 8.712764 38 H 3.705608 1.098571 4.759002 5.878693 8.098366 39 H 4.398054 1.094656 6.200569 7.618418 9.769584 26 27 28 29 30 26 H 0.000000 27 H 2.474685 0.000000 28 H 4.296158 2.488361 0.000000 29 H 6.151978 6.147348 5.667178 0.000000 30 H 8.436687 8.601275 8.061675 2.470175 0.000000 31 H 10.220404 10.239637 9.179859 4.283645 2.476169 32 H 10.208314 9.967812 8.398735 4.945450 4.287066 33 H 8.396126 7.928182 6.119843 4.276314 4.950108 34 H 8.480397 6.244582 4.343053 7.800850 9.644735 35 H 8.180666 6.034992 3.965375 8.393461 10.399907 36 H 6.886899 4.598326 2.834581 7.292961 9.431759 37 H 9.206902 7.981760 5.811224 5.567917 6.496864 38 H 8.889413 7.848509 5.535867 6.089160 7.229919 39 H 10.355622 9.046715 6.674532 7.243720 8.133183 31 32 33 34 35 31 H 0.000000 32 H 2.476955 0.000000 33 H 4.297557 2.488823 0.000000 34 H 10.182178 9.060878 7.064004 0.000000 35 H 10.879700 9.527088 7.277467 1.763382 0.000000 36 H 10.273091 9.286505 7.095376 1.765759 1.762491 37 H 6.007653 4.331685 2.764045 4.972779 5.504030 38 H 6.682402 4.669528 2.576042 5.403487 5.353731 39 H 7.349727 5.310907 3.825750 5.278679 5.489805 36 37 38 39 36 H 0.000000 37 H 5.595561 0.000000 38 H 5.716799 1.772404 0.000000 39 H 6.114131 1.770425 1.775300 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882299 0.2198393 0.1473393 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7675271793 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7364385909 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46514436 A.U. after 8 cycles Convg = 0.4389D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14834705D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018249 0.000009220 -0.000005709 2 16 0.000013579 0.000042137 0.000019118 3 7 -0.000000538 -0.000029155 -0.000034614 4 6 -0.000011144 -0.000027550 -0.000033609 5 6 -0.000011632 -0.000033103 -0.000029210 6 13 -0.000106596 -0.000003163 0.000140409 7 8 -0.000043977 0.000007777 0.000065078 8 6 -0.000152646 -0.000002250 0.000096673 9 6 -0.000096122 -0.000003398 0.000077736 10 6 0.000120381 0.000027098 -0.000077088 11 6 0.000291110 0.000038924 -0.000176877 12 6 0.000224342 0.000042679 -0.000156890 13 6 -0.000000303 0.000026289 0.000036853 14 6 -0.000000595 0.000057452 0.000091601 15 6 -0.000011671 0.000032176 0.000074445 16 6 -0.000021950 -0.000034361 0.000002225 17 6 -0.000021566 -0.000064367 -0.000049528 18 6 -0.000121711 -0.000122428 0.000283444 19 8 0.000072708 0.000052984 -0.000048345 20 6 -0.000062008 -0.000008487 -0.000035279 21 7 -0.000163536 0.000025927 -0.000015619 22 6 0.000282908 0.000012497 -0.000131383 23 1 -0.000000796 0.000000001 0.000000667 24 1 -0.000000985 0.000002345 0.000018983 25 1 -0.000003901 0.000006947 0.000009192 26 1 0.000004491 0.000001199 -0.000004343 27 1 0.000002165 -0.000002080 -0.000025489 28 1 0.000005629 -0.000011495 -0.000010264 29 1 -0.000000365 0.000001802 0.000000526 30 1 0.000001333 0.000003940 0.000000799 31 1 0.000000912 0.000001197 0.000002355 32 1 -0.000001693 -0.000002054 -0.000000119 33 1 0.000001025 -0.000001376 -0.000002146 34 1 -0.000001506 -0.000002409 -0.000003534 35 1 -0.000018165 -0.000021350 0.000032912 36 1 -0.000022517 0.000016538 -0.000004388 37 1 -0.000163570 -0.000024005 0.000202380 38 1 0.000039805 -0.000236239 -0.000159536 39 1 -0.000039141 0.000220143 -0.000151426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291110 RMS 0.000083614 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000020308 Magnitude of corrector gradient = 0.0008079527 Magnitude of analytic gradient = 0.0009044190 Magnitude of difference = 0.0005119506 Angle between gradients (degrees)= 34.2051 Pt 37 Step number 7 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.914056 -1.380946 -0.657175 2 16 0 1.094768 0.005246 -1.504701 3 7 0 -0.449979 -0.168158 -1.191106 4 6 0 -0.883068 -0.580750 0.131385 5 6 0 -2.394089 -0.724224 0.206951 6 13 0 1.304975 2.551583 0.392744 7 8 0 1.791832 1.199093 -0.698399 8 6 0 1.653802 -2.649947 -1.165045 9 6 0 2.188085 -3.760574 -0.526738 10 6 0 2.964298 -3.599614 0.616682 11 6 0 3.215686 -2.327717 1.115700 12 6 0 2.695681 -1.207887 0.475308 13 6 0 -2.958161 -1.619553 1.109548 14 6 0 -4.338954 -1.740030 1.200083 15 6 0 -5.156689 -0.963716 0.388287 16 6 0 -4.591389 -0.070765 -0.514835 17 6 0 -3.211215 0.050805 -0.608653 18 6 0 2.810519 3.188360 1.431863 19 8 0 0.125463 3.611053 -0.250965 20 6 0 -0.426594 0.462743 1.078359 21 7 0 0.076244 1.357123 1.606200 22 6 0 -1.139310 3.404242 -0.805514 23 1 0 -0.415129 -1.518735 0.468914 24 1 0 1.032936 -2.766903 -2.047094 25 1 0 1.997375 -4.751721 -0.921333 26 1 0 3.378229 -4.468434 1.115226 27 1 0 3.823325 -2.202280 2.004345 28 1 0 2.898433 -0.208151 0.838189 29 1 0 -2.318628 -2.231144 1.738820 30 1 0 -4.774368 -2.443628 1.900144 31 1 0 -6.234310 -1.058891 0.457055 32 1 0 -5.227645 0.532377 -1.152216 33 1 0 -2.751969 0.726650 -1.319030 34 1 0 2.488637 3.894723 2.202695 35 1 0 3.540534 3.704261 0.800470 36 1 0 3.336713 2.369495 1.932996 37 1 0 -1.849974 3.011411 -0.063270 38 1 0 -1.113872 2.694918 -1.643820 39 1 0 -1.540068 4.353180 -1.175281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819632 0.000000 3 N 2.710092 1.585766 0.000000 4 C 3.014306 2.632870 1.451475 0.000000 5 C 4.442760 3.953986 2.458320 1.519697 0.000000 6 Al 4.115591 3.182502 3.603531 3.829798 4.944543 7 O 2.583261 1.600404 2.671677 3.318354 4.694757 8 C 1.391412 2.734581 3.253590 3.521082 4.687879 9 C 2.398904 4.041430 4.506243 4.469496 5.545634 10 C 2.765539 4.581531 5.167231 4.914395 6.094921 11 C 2.394515 4.099697 4.839643 4.562955 5.904795 12 C 1.386868 2.820470 3.708524 3.649525 5.119737 13 C 5.188135 5.089254 3.700072 2.518318 1.390853 14 C 6.532877 6.315630 4.828321 3.798578 2.408458 15 C 7.159784 6.603256 5.027972 4.298429 2.778883 16 C 6.637594 5.772174 4.197393 3.798596 2.403354 17 C 5.321716 4.398461 2.830480 2.523249 1.390530 18 C 5.103555 4.658264 5.364422 5.435073 6.625456 19 O 5.318282 3.938687 3.936679 4.328342 5.035122 20 C 3.448174 3.032498 2.355643 1.481218 2.457495 21 N 3.999679 3.541562 3.229289 2.617386 3.520290 22 C 5.678298 4.127122 3.658675 4.101658 4.432131 23 H 2.590784 2.915041 2.140312 1.101231 2.148525 24 H 2.151541 2.825389 3.112111 3.632645 4.582332 25 H 3.382136 4.876858 5.203015 5.177081 6.064546 26 H 3.849388 5.664982 6.202154 5.851554 6.940010 27 H 3.376919 4.963023 5.710489 5.318597 6.638638 28 H 2.140224 2.964436 3.915546 3.864991 5.354959 29 H 4.937534 5.212786 4.041314 2.714494 2.150145 30 H 7.239074 7.213647 5.782207 4.662728 3.389540 31 H 8.230498 7.661348 6.080158 5.382423 3.862881 32 H 7.410112 6.354133 4.828908 4.664979 3.384585 33 H 5.162539 3.918199 2.473096 2.702923 2.135821 34 H 6.028406 5.551188 6.054779 5.973991 7.011324 35 H 5.534391 4.997829 5.906454 6.194937 7.428559 36 H 4.774802 4.736428 5.526186 5.454933 6.737389 37 H 5.814932 4.448174 3.652623 3.725106 3.784712 38 H 5.172473 3.483070 2.973703 3.732911 4.093268 39 H 6.714135 5.094645 4.650919 5.146134 5.331036 6 7 8 9 10 6 Al 0.000000 7 O 1.804675 0.000000 8 C 5.440983 3.879680 0.000000 9 C 6.439617 4.978432 1.387944 0.000000 10 C 6.375008 5.111917 2.407036 1.391339 0.000000 11 C 5.289712 4.213870 2.783004 2.409698 1.389221 12 C 4.009301 2.826319 2.419877 2.788899 2.410912 13 C 6.007205 5.811701 5.244587 5.809067 6.264111 14 C 7.136082 7.058981 6.506528 7.047465 7.558829 15 C 7.355980 7.358027 7.186028 7.912357 8.541109 16 C 6.516711 6.510895 6.788031 7.718557 8.415552 17 C 5.258579 5.133917 5.592139 6.609521 7.277634 18 C 1.936986 3.087543 6.493670 7.246463 6.838476 19 O 1.711166 2.965559 6.509338 7.659723 7.797789 20 C 2.798508 2.936067 4.364601 5.220086 5.311689 21 N 2.099759 2.877393 5.121044 5.932969 5.821446 22 C 2.852609 3.669571 6.677120 7.904674 8.241131 23 H 4.419507 3.690513 2.868787 3.576855 3.971450 24 H 5.857740 4.257232 1.084972 2.152495 3.394005 25 H 7.452815 5.958534 2.143570 1.083719 2.151228 26 H 7.355338 6.158469 3.388241 2.147918 1.083851 27 H 5.615919 4.795948 3.866816 3.392443 2.148506 28 H 3.217711 2.359238 3.394763 3.871347 3.399327 29 H 6.149544 5.882384 4.938423 5.270898 5.571463 30 H 8.011416 7.945868 7.124557 7.489984 7.929093 31 H 8.359454 8.417395 8.208835 8.899645 9.544378 32 H 7.009937 7.065658 7.581666 8.591490 9.343997 33 H 4.766482 4.610262 5.553011 6.720643 7.425581 34 H 2.545781 4.020983 7.407518 8.132878 7.675075 35 H 2.548064 3.403003 6.913679 7.701582 7.328875 36 H 2.556069 3.268139 6.133909 6.704281 6.123857 37 H 3.220728 4.117115 6.748431 7.898133 8.206412 38 H 3.165274 3.402122 6.037948 7.336496 7.833420 39 H 3.714663 4.612726 7.697057 8.952807 9.313827 11 12 13 14 15 11 C 0.000000 12 C 1.390872 0.000000 13 C 6.214333 5.704180 0.000000 14 C 7.577934 7.091867 1.388993 0.000000 15 C 8.513888 7.856647 2.404966 1.389376 0.000000 16 C 8.288722 7.441427 2.775752 2.406473 1.390163 17 C 7.066528 6.136016 2.409636 2.783956 2.409981 18 C 5.539967 4.500575 7.516488 8.686640 9.044622 19 O 6.832733 5.509599 6.222457 7.118332 7.016999 20 C 4.588493 3.592113 3.278074 4.491502 4.988465 21 N 4.865669 3.836619 4.279588 5.408443 5.852622 22 C 7.450665 6.133465 5.675755 6.381510 6.053391 23 H 3.775659 3.126309 2.624422 3.997497 4.774614 24 H 3.867886 3.399671 5.216289 6.360491 6.891591 25 H 3.392577 3.872595 6.204216 7.329376 8.200287 26 H 2.146879 3.392128 6.947374 8.185738 9.255069 27 H 1.083813 2.144377 6.865041 8.214823 9.207949 28 H 2.161069 1.082711 6.030372 7.406578 8.102979 29 H 5.570120 5.271320 1.085832 2.147825 3.388939 30 H 8.029306 7.704469 2.145402 1.083846 2.149889 31 H 9.557519 8.931253 3.387217 2.146722 1.084000 32 H 9.198555 8.273841 3.859654 3.389235 2.148599 33 H 7.132319 6.053014 3.383072 3.866388 3.399256 34 H 6.358374 5.391045 7.827503 8.909077 9.238371 35 H 6.048938 4.994868 8.406638 9.585736 9.879351 36 H 4.769321 3.915793 7.497733 8.737346 9.253879 37 H 7.453668 6.225393 4.904019 5.510651 5.190366 38 H 7.182401 5.851093 5.440321 6.177192 5.818885 39 H 8.514703 7.182721 6.550189 7.113601 6.617709 16 17 18 19 20 16 C 0.000000 17 C 1.388691 0.000000 18 C 8.318640 7.090080 0.000000 19 O 5.989500 4.892518 3.196890 0.000000 20 C 4.490927 3.281740 4.246510 3.461751 0.000000 21 N 5.322072 4.173658 3.295464 2.920905 1.153852 22 C 4.906833 3.946781 4.544624 1.396405 3.565018 23 H 4.528304 3.382706 5.786952 5.208185 2.073116 24 H 6.422618 5.293526 7.122367 6.687894 4.725389 25 H 8.092491 7.091645 8.321275 8.595896 6.088105 26 H 9.247238 8.174108 7.684338 8.816183 6.228527 27 H 9.038641 7.835106 5.514754 7.249513 5.101138 28 H 7.612292 6.283964 3.449126 4.843753 3.400527 29 H 3.861560 3.393321 7.468159 6.638079 3.357534 30 H 3.390588 3.867778 9.458810 8.080519 5.293909 31 H 2.149454 3.392089 10.039837 7.921893 6.035807 32 H 1.083907 2.143213 8.851202 6.240694 5.294375 33 H 2.160108 1.082732 6.675980 4.211907 3.350297 34 H 8.557852 7.427495 1.093955 3.418407 4.641248 35 H 9.061403 7.805093 1.094410 3.574481 5.130571 36 H 8.648789 7.396733 1.094786 4.077166 4.304484 37 H 4.149587 3.303878 4.897645 2.072957 3.134491 38 H 4.584401 3.530121 5.010404 2.077330 3.586811 39 H 5.414613 4.650187 5.203999 2.044286 4.631869 21 22 23 24 25 21 N 0.000000 22 C 3.388898 0.000000 23 H 3.131361 5.136566 0.000000 24 H 5.591905 6.659070 3.159923 0.000000 25 H 6.884557 8.739103 4.266750 2.477292 0.000000 26 H 6.714259 9.277738 4.848506 4.289041 2.476809 27 H 5.183481 7.997258 4.559525 4.951689 4.288745 28 H 3.317329 5.661671 3.582413 4.283941 4.954982 29 H 4.316093 6.294601 2.396559 5.084601 5.661943 30 H 6.169323 7.398095 4.680471 7.029223 7.690548 31 H 6.854251 6.890041 5.837334 7.874068 9.126751 32 H 6.034923 5.008222 5.476809 7.133087 8.954100 33 H 4.117433 3.167628 3.701259 5.201971 7.261334 34 H 3.551740 4.738343 6.383053 8.034739 9.206621 35 H 4.261404 4.956827 6.560250 7.501509 8.766388 36 H 3.429628 5.348357 5.598051 6.894279 7.787986 37 H 3.038768 1.100130 4.781654 6.755416 8.706582 38 H 3.710620 1.098428 4.765161 5.882424 8.102732 39 H 4.396073 1.094449 6.200665 7.620761 9.771244 26 27 28 29 30 26 H 0.000000 27 H 2.474692 0.000000 28 H 4.296157 2.488351 0.000000 29 H 6.152114 6.147757 5.667571 0.000000 30 H 8.436870 8.601710 8.062070 2.470189 0.000000 31 H 10.220523 10.239993 9.180197 4.283651 2.476174 32 H 10.208353 9.968063 8.399002 4.945454 4.287070 33 H 8.396060 7.928300 6.120008 4.276304 4.950136 34 H 8.480351 6.244532 4.343200 7.800719 9.644556 35 H 8.180364 6.034609 3.964932 8.392813 10.399203 36 H 6.886780 4.598152 2.834599 7.292905 9.431694 37 H 9.201686 7.977714 5.807373 5.563411 6.493422 38 H 8.894094 7.852870 5.539564 6.095882 7.236268 39 H 10.356492 9.047102 6.675335 7.242339 8.131146 31 32 33 34 35 31 H 0.000000 32 H 2.476946 0.000000 33 H 4.297596 2.488883 0.000000 34 H 10.182109 9.061004 7.064219 0.000000 35 H 10.879023 9.526531 7.276953 1.763236 0.000000 36 H 10.273106 9.286644 7.095538 1.765869 1.762317 37 H 6.005040 4.328981 2.758743 4.973769 5.503059 38 H 6.687574 4.673477 2.581266 5.404930 5.353206 39 H 7.347853 5.310112 3.826368 5.277439 5.489736 36 37 38 39 36 H 0.000000 37 H 5.594538 0.000000 38 H 5.719022 1.772048 0.000000 39 H 6.113868 1.770016 1.775107 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882332 0.2198318 0.1473387 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7597917754 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7287044418 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46514373 A.U. after 7 cycles Convg = 0.8854D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14832373D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026518 0.000005114 0.000001007 2 16 0.000014348 0.000047166 0.000025050 3 7 -0.000000663 -0.000021329 -0.000031590 4 6 -0.000010254 -0.000024262 -0.000031406 5 6 -0.000012871 -0.000031576 -0.000023890 6 13 -0.000118972 -0.000002171 0.000146423 7 8 -0.000043493 0.000009367 0.000065912 8 6 -0.000107742 0.000012732 0.000088004 9 6 -0.000058521 0.000007861 0.000075707 10 6 0.000097907 0.000030778 -0.000080484 11 6 0.000230866 0.000019457 -0.000171576 12 6 0.000177470 0.000021378 -0.000152187 13 6 -0.000001668 0.000021816 0.000027087 14 6 0.000001084 0.000048723 0.000071924 15 6 -0.000007491 0.000027206 0.000058770 16 6 -0.000018924 -0.000028639 0.000005365 17 6 -0.000020973 -0.000053058 -0.000035819 18 6 -0.000116566 -0.000085975 0.000201144 19 8 0.000074430 0.000043304 -0.000040837 20 6 -0.000054432 0.000002754 -0.000025111 21 7 -0.000168417 0.000010098 -0.000018165 22 6 0.000345365 -0.000023034 -0.000069759 23 1 -0.000000500 -0.000001648 -0.000002019 24 1 -0.000021856 0.000002203 0.000027201 25 1 -0.000016221 0.000004234 0.000019289 26 1 0.000014452 0.000002088 -0.000009672 27 1 0.000038295 0.000002777 -0.000029920 28 1 0.000027152 0.000001262 -0.000021194 29 1 0.000001052 0.000004668 0.000004263 30 1 0.000001104 0.000009770 0.000012306 31 1 -0.000000819 0.000005673 0.000010042 32 1 -0.000002929 -0.000004843 -0.000000296 33 1 0.000001414 -0.000005417 -0.000009020 34 1 -0.000017368 -0.000008702 0.000020825 35 1 -0.000003047 -0.000012048 0.000030700 36 1 -0.000022148 -0.000015426 0.000028794 37 1 -0.000212480 -0.000050724 0.000274249 38 1 0.000053928 -0.000308417 -0.000231928 39 1 -0.000067029 0.000336841 -0.000209189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345365 RMS 0.000089019 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000005521 Magnitude of corrector gradient = 0.0006413458 Magnitude of analytic gradient = 0.0009628852 Magnitude of difference = 0.0006996475 Angle between gradients (degrees)= 46.5774 Pt 37 Step number 8 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.914012 -1.380957 -0.657102 2 16 0 1.094768 0.005217 -1.504692 3 7 0 -0.449979 -0.168078 -1.191019 4 6 0 -0.883057 -0.580633 0.131489 5 6 0 -2.394078 -0.724086 0.207038 6 13 0 1.305109 2.551628 0.392610 7 8 0 1.791876 1.199107 -0.698528 8 6 0 1.654528 -2.649854 -1.165482 9 6 0 2.188625 -3.760526 -0.527092 10 6 0 2.963836 -3.599722 0.616930 11 6 0 3.214469 -2.327927 1.116457 12 6 0 2.694685 -1.208055 0.475977 13 6 0 -2.958175 -1.619704 1.109316 14 6 0 -4.338966 -1.740332 1.199641 15 6 0 -5.156672 -0.963885 0.387950 16 6 0 -4.591348 -0.070608 -0.514818 17 6 0 -3.211182 0.051124 -0.608410 18 6 0 2.811294 3.188971 1.430333 19 8 0 0.125354 3.610983 -0.250788 20 6 0 -0.426421 0.462780 1.078475 21 7 0 0.076664 1.357029 1.606273 22 6 0 -1.139763 3.404038 -0.804444 23 1 0 -0.415159 -1.518652 0.468981 24 1 0 1.034434 -2.766711 -2.048027 25 1 0 1.998526 -4.751592 -0.922094 26 1 0 3.377593 -4.468579 1.115551 27 1 0 3.821327 -2.202594 2.005604 28 1 0 2.896888 -0.208409 0.839344 29 1 0 -2.318662 -2.231439 1.738466 30 1 0 -4.774397 -2.444182 1.899429 31 1 0 -6.234291 -1.059211 0.456514 32 1 0 -5.227583 0.532649 -1.152109 33 1 0 -2.751943 0.727220 -1.318542 34 1 0 2.490041 3.895018 2.201693 35 1 0 3.540053 3.705465 0.798059 36 1 0 3.338715 2.370378 1.930508 37 1 0 -1.852905 3.020345 -0.057424 38 1 0 -1.115956 2.685896 -1.637384 39 1 0 -1.536790 4.352800 -1.183554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819628 0.000000 3 N 2.710092 1.585769 0.000000 4 C 3.014298 2.632888 1.451477 0.000000 5 C 4.442731 3.953980 2.458299 1.519694 0.000000 6 Al 4.115566 3.182485 3.603472 3.829793 4.944565 7 O 2.583285 1.600385 2.671638 3.318383 4.694777 8 C 1.391360 2.734556 3.254046 3.521810 4.688668 9 C 2.398889 4.041417 4.506519 4.469975 5.546177 10 C 2.765539 4.581515 5.167107 4.914177 6.094632 11 C 2.394463 4.099648 4.839170 4.562118 5.903825 12 C 1.386800 2.820428 3.708010 3.648639 5.118795 13 C 5.188010 5.089180 3.699974 2.518319 1.390842 14 C 6.532716 6.315523 4.828194 3.798573 2.408444 15 C 7.159655 6.603162 5.027863 4.298422 2.778876 16 C 6.637543 5.772133 4.197343 3.798586 2.403353 17 C 5.321733 4.398481 2.830499 2.523238 1.390527 18 C 5.103601 4.658017 5.364435 5.435544 6.626037 19 O 5.318256 3.938729 3.936539 4.328126 5.034876 20 C 3.448075 3.032513 2.355661 1.481219 2.457586 21 N 3.999410 3.541474 3.229264 2.617363 3.520436 22 C 5.678329 4.127403 3.658586 4.101154 4.431457 23 H 2.590765 2.915038 2.140295 1.101231 2.148504 24 H 2.151428 2.825320 3.113011 3.634006 4.583921 25 H 3.382092 4.876826 5.203470 5.177882 6.065535 26 H 3.849387 5.664964 6.202006 5.851294 6.939655 27 H 3.376824 4.962936 5.709790 5.317358 6.637174 28 H 2.140155 2.964418 3.914781 3.863624 5.353509 29 H 4.937368 5.212697 4.041202 2.714497 2.150132 30 H 7.238862 7.213508 5.782051 4.662720 3.389518 31 H 8.230341 7.661230 6.080029 5.382414 3.862872 32 H 7.410081 6.354103 4.828875 4.664968 3.384584 33 H 5.162660 3.918307 2.473229 2.702925 2.135826 34 H 6.028303 5.551093 6.054994 5.974529 7.012089 35 H 5.534726 4.997391 5.906024 6.195067 7.428603 36 H 4.774727 4.736020 5.526472 5.456033 6.738767 37 H 5.824151 4.458067 3.663233 3.734078 3.792568 38 H 5.165361 3.477204 2.964445 3.722011 4.082091 39 H 6.712761 5.092122 4.649683 5.147375 5.333241 6 7 8 9 10 6 Al 0.000000 7 O 1.804671 0.000000 8 C 5.441063 3.879614 0.000000 9 C 6.439701 4.978429 1.387947 0.000000 10 C 6.375015 5.112013 2.406976 1.391256 0.000000 11 C 5.289582 4.214014 2.782859 2.409554 1.389175 12 C 4.009126 2.826474 2.419732 2.788791 2.410889 13 C 6.007435 5.811797 5.245278 5.809519 6.263636 14 C 7.136371 7.059077 6.507150 7.047854 7.558294 15 C 7.356185 7.358075 7.186660 7.912768 8.540651 16 C 6.516728 6.510873 6.788729 7.719047 8.415243 17 C 5.258464 5.133865 5.592919 6.610084 7.277429 18 C 1.936923 3.087203 6.493708 7.246705 6.838951 19 O 1.711144 2.965622 6.509463 7.659803 7.797704 20 C 2.798552 2.936113 4.365109 5.220405 5.311383 21 N 2.099791 2.877325 5.121269 5.933043 5.820992 22 C 2.852531 3.669801 6.677425 7.904813 8.240903 23 H 4.419541 3.690569 2.869616 3.577409 3.971190 24 H 5.857875 4.257061 1.084922 2.152457 3.393891 25 H 7.452940 5.958482 2.143567 1.083687 2.151098 26 H 7.355349 6.158575 3.388190 2.147850 1.083850 27 H 5.615669 4.796099 3.866633 3.392258 2.148412 28 H 3.217318 2.359492 3.394619 3.871217 3.399258 29 H 6.149860 5.882525 4.939051 5.271290 5.570891 30 H 8.011805 7.945997 7.125101 7.490290 7.928451 31 H 8.359712 8.417451 8.209414 8.900006 9.543871 32 H 7.009885 7.065600 7.582344 8.591981 9.343732 33 H 4.766149 4.610139 5.553831 6.721271 7.425538 34 H 2.545888 4.020779 7.407517 8.132926 7.675096 35 H 2.547687 3.402606 6.913811 7.702169 7.330115 36 H 2.556079 3.267479 6.133871 6.704513 6.124387 37 H 3.224170 4.124603 6.758774 7.907893 8.214684 38 H 3.162349 3.398158 6.030630 7.328667 7.825320 39 H 3.715494 4.610971 7.695583 8.951856 9.313431 11 12 13 14 15 11 C 0.000000 12 C 1.390865 0.000000 13 C 6.213145 5.703105 0.000000 14 C 7.576712 7.090787 1.388989 0.000000 15 C 8.512774 7.855646 2.404964 1.389372 0.000000 16 C 8.287782 7.440547 2.775745 2.406459 1.390152 17 C 7.065694 6.135201 2.409618 2.783928 2.409960 18 C 5.540508 4.500914 7.517525 8.687776 9.045510 19 O 6.832470 5.509335 6.222389 7.118319 7.016922 20 C 4.587545 3.591099 3.278334 4.491813 4.988734 21 N 4.864631 3.835526 4.279972 5.408954 5.853098 22 C 7.450142 6.133014 5.675128 6.380893 6.052776 23 H 3.774699 3.125324 2.624342 3.997407 4.774544 24 H 3.867692 3.399476 5.217793 6.361936 6.893037 25 H 3.392398 3.872454 6.205179 7.330297 8.201207 26 H 2.146859 3.392114 6.946805 8.185090 9.254510 27 H 1.083774 2.144339 6.863290 8.213017 9.206284 28 H 2.161020 1.082688 6.028798 7.405010 8.101501 29 H 5.568819 5.270184 1.085830 2.147824 3.388936 30 H 8.027985 7.703338 2.145391 1.083840 2.149880 31 H 9.556371 8.930238 3.387216 2.146723 1.083998 32 H 9.197691 8.273031 3.859647 3.389220 2.148586 33 H 7.131705 6.052383 3.383057 3.866355 3.399216 34 H 6.358269 5.390856 7.828698 8.910477 9.239633 35 H 6.050554 4.996104 8.407216 9.586288 9.879476 36 H 4.769925 3.916072 7.499730 8.739502 9.255722 37 H 7.460582 6.232532 4.910495 5.515864 5.194932 38 H 7.174583 5.843811 5.429210 6.166684 5.809497 39 H 8.514495 7.182098 6.553502 7.117447 6.621201 16 17 18 19 20 16 C 0.000000 17 C 1.388682 0.000000 18 C 8.319109 7.090330 0.000000 19 O 5.989249 4.892133 3.196645 0.000000 20 C 4.491069 3.281758 4.247202 3.461586 0.000000 21 N 5.322360 4.173744 3.296235 2.920849 1.153840 22 C 4.906168 3.946041 4.544374 1.396382 3.564441 23 H 4.528272 3.382707 5.787566 5.208011 2.073085 24 H 6.424105 5.295087 7.122244 6.688159 4.726386 25 H 8.093450 7.092640 8.321481 8.596051 6.088705 26 H 9.246852 8.173843 7.684911 8.816080 6.228178 27 H 9.037200 7.833804 5.515439 7.249082 5.099720 28 H 7.610941 6.282663 3.449461 4.843298 3.398832 29 H 3.861551 3.393303 7.469420 6.638090 3.357823 30 H 3.390567 3.867745 9.460189 8.080595 5.294270 31 H 2.149438 3.392064 10.040816 7.921874 6.036112 32 H 1.083907 2.143210 8.851474 6.240389 5.294482 33 H 2.160072 1.082725 6.675788 4.211297 3.350175 34 H 8.558720 7.428064 1.093940 3.418638 4.641943 35 H 9.061019 7.804584 1.094361 3.573399 5.130941 36 H 8.650083 7.397715 1.094734 4.077112 4.305943 37 H 4.154788 3.311310 4.898634 2.073585 3.141061 38 H 4.575677 3.520054 5.008719 2.078289 3.576813 39 H 5.417016 4.651752 5.205069 2.045255 4.634863 21 22 23 24 25 21 N 0.000000 22 C 3.388435 0.000000 23 H 3.131272 5.136101 0.000000 24 H 5.592536 6.659712 3.161377 0.000000 25 H 6.884871 8.739394 4.267654 2.477288 0.000000 26 H 6.713766 9.277445 4.848205 4.288937 2.476675 27 H 5.181976 7.996443 4.558158 4.951457 4.288521 28 H 3.315484 5.660950 3.581000 4.283755 4.954820 29 H 4.316499 6.294028 2.396451 5.085991 5.662850 30 H 6.169923 7.397511 4.680357 7.030573 7.691400 31 H 6.854803 6.889472 5.837254 7.875446 9.127624 32 H 6.035173 5.007596 5.476786 7.134514 8.955041 33 H 4.117308 3.166824 3.701316 5.203495 7.262335 34 H 3.552506 4.738501 6.383597 8.034771 9.206710 35 H 4.261857 4.955760 6.560747 7.501159 8.766815 36 H 3.431178 5.348381 5.599303 6.894065 7.788191 37 H 3.042654 1.101740 4.790272 6.766775 8.716891 38 H 3.702640 1.100038 4.754589 5.875689 8.094929 39 H 4.400115 1.096132 6.201845 7.618789 9.770199 26 27 28 29 30 26 H 0.000000 27 H 2.474628 0.000000 28 H 4.296094 2.488278 0.000000 29 H 6.151434 6.145865 5.665953 0.000000 30 H 8.436089 8.599774 8.060464 2.470183 0.000000 31 H 10.219904 10.238284 9.178717 4.283651 2.476173 32 H 10.208017 9.966718 8.397742 4.945445 4.287048 33 H 8.395973 7.927271 6.118918 4.276294 4.950096 34 H 8.480402 6.244330 4.342768 7.802030 9.646185 35 H 8.181821 6.036757 3.966582 8.393791 10.400061 36 H 6.887453 4.598981 2.834783 7.295171 9.434169 37 H 9.209667 7.983237 5.812880 5.569863 6.498111 38 H 8.885783 7.845091 5.533000 6.084656 7.225714 39 H 10.356340 9.047283 6.674896 7.245807 8.135468 31 32 33 34 35 31 H 0.000000 32 H 2.476923 0.000000 33 H 4.297547 2.488845 0.000000 34 H 10.183516 9.061745 7.064375 0.000000 35 H 10.879182 9.525826 7.275930 1.763135 0.000000 36 H 10.275076 9.287693 7.095943 1.765876 1.762224 37 H 6.008615 4.333061 2.767148 4.972911 5.503203 38 H 6.678892 4.666630 2.571872 5.404045 5.352507 39 H 7.351612 5.311920 3.826179 5.280609 5.488185 36 37 38 39 36 H 0.000000 37 H 5.597075 0.000000 38 H 5.716074 1.775168 0.000000 39 H 6.115385 1.773001 1.778098 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882295 0.2198446 0.1473380 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7655993535 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7345077438 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46514135 A.U. after 8 cycles Convg = 0.6394D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14833533D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006804 0.000021349 -0.000023806 2 16 0.000013045 0.000031330 0.000014409 3 7 0.000007504 -0.000050995 -0.000036745 4 6 -0.000012166 -0.000027245 -0.000031115 5 6 -0.000009637 -0.000027380 -0.000029742 6 13 -0.000103671 -0.000018345 0.000146864 7 8 -0.000049299 0.000014748 0.000073840 8 6 -0.000110287 -0.000015311 0.000082257 9 6 -0.000089680 0.000007191 0.000031531 10 6 0.000120847 0.000011799 -0.000050691 11 6 0.000237952 0.000048509 -0.000159280 12 6 0.000204047 0.000027575 -0.000105766 13 6 -0.000000929 0.000016915 0.000030827 14 6 -0.000000881 0.000046768 0.000072609 15 6 -0.000011089 0.000023643 0.000064632 16 6 -0.000019855 -0.000023882 0.000002636 17 6 -0.000018720 -0.000052565 -0.000042993 18 6 -0.000140817 -0.000080150 0.000217220 19 8 0.000024232 0.000052934 -0.000087367 20 6 -0.000067358 -0.000016792 -0.000036892 21 7 -0.000155026 0.000041516 -0.000008735 22 6 -0.000357670 -0.000038176 -0.000344820 23 1 0.000000187 -0.000002049 -0.000002441 24 1 -0.000040670 -0.000007536 -0.000000901 25 1 -0.000025145 -0.000012859 0.000004278 26 1 0.000016214 0.000003160 -0.000007527 27 1 0.000052950 0.000010681 -0.000007637 28 1 0.000034977 0.000018964 -0.000017135 29 1 0.000000693 0.000003672 0.000005752 30 1 -0.000000693 0.000007580 0.000015820 31 1 -0.000002411 0.000005188 0.000011883 32 1 -0.000002088 -0.000004036 -0.000000900 33 1 -0.000011701 -0.000015374 -0.000007247 34 1 -0.000023025 -0.000007898 0.000029458 35 1 0.000022653 0.000003314 0.000010042 36 1 -0.000009459 -0.000035532 0.000046535 37 1 0.000364163 0.000279969 -0.000517316 38 1 -0.000078290 0.000411737 0.000526967 39 1 0.000234299 -0.000652414 0.000131494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000652414 RMS 0.000132775 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000051372 Magnitude of corrector gradient = 0.0006528600 Magnitude of analytic gradient = 0.0014361787 Magnitude of difference = 0.0013072338 Angle between gradients (degrees)= 65.4220 Pt 37 Step number 9 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913986 -1.380968 -0.657110 2 16 0 1.094765 0.005197 -1.504714 3 7 0 -0.449974 -0.168127 -1.191056 4 6 0 -0.883050 -0.580670 0.131453 5 6 0 -2.394074 -0.724130 0.206994 6 13 0 1.305132 2.551648 0.392542 7 8 0 1.791880 1.199090 -0.698536 8 6 0 1.654067 -2.649924 -1.165220 9 6 0 2.188259 -3.760574 -0.526877 10 6 0 2.964033 -3.599679 0.616825 11 6 0 3.215085 -2.327822 1.116088 12 6 0 2.695181 -1.207971 0.475658 13 6 0 -2.958155 -1.619610 1.109427 14 6 0 -4.338946 -1.740167 1.199868 15 6 0 -5.156679 -0.963787 0.388137 16 6 0 -4.591375 -0.070694 -0.514836 17 6 0 -3.211204 0.050950 -0.608559 18 6 0 2.810817 3.188564 1.431354 19 8 0 0.125400 3.611019 -0.250836 20 6 0 -0.426436 0.462768 1.078441 21 7 0 0.076606 1.357049 1.606240 22 6 0 -1.139502 3.404134 -0.805069 23 1 0 -0.415148 -1.518690 0.468939 24 1 0 1.033193 -2.766862 -2.047283 25 1 0 1.997581 -4.751714 -0.921518 26 1 0 3.378109 -4.468489 1.115270 27 1 0 3.822958 -2.202371 2.004609 28 1 0 2.898138 -0.208209 0.838424 29 1 0 -2.318627 -2.231178 1.738732 30 1 0 -4.774356 -2.443713 1.899994 31 1 0 -6.234303 -1.058913 0.456976 32 1 0 -5.227632 0.532466 -1.152195 33 1 0 -2.751999 0.726783 -1.318962 34 1 0 2.488685 3.894843 2.202214 35 1 0 3.541178 3.704354 0.800235 36 1 0 3.336597 2.369556 1.932879 37 1 0 -1.850941 3.015091 -0.061581 38 1 0 -1.114818 2.691764 -1.640840 39 1 0 -1.538645 4.352383 -1.178569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819618 0.000000 3 N 2.710054 1.585763 0.000000 4 C 3.014253 2.632876 1.451473 0.000000 5 C 4.442690 3.953968 2.458293 1.519697 0.000000 6 Al 4.115573 3.182490 3.603520 3.829846 4.944621 7 O 2.583278 1.600397 2.671660 3.318384 4.694781 8 C 1.391396 2.734546 3.253763 3.521383 4.688187 9 C 2.398898 4.041402 4.506338 4.469690 5.545839 10 C 2.765536 4.581509 5.167149 4.914270 6.094756 11 C 2.394498 4.099676 4.839407 4.562539 5.904316 12 C 1.386852 2.820458 3.708263 3.649072 5.119258 13 C 5.188002 5.089195 3.700000 2.518312 1.390848 14 C 6.532730 6.315559 4.828243 3.798574 2.408456 15 C 7.159671 6.603209 5.027921 4.298438 2.778891 16 C 6.637528 5.772158 4.197376 3.798610 2.403362 17 C 5.321684 4.398473 2.830493 2.523264 1.390531 18 C 5.103588 4.658235 5.364435 5.435211 6.625641 19 O 5.318274 3.938760 3.936624 4.328206 5.034965 20 C 3.448054 3.032510 2.355674 1.481231 2.457590 21 N 3.999432 3.541495 3.229290 2.617382 3.520434 22 C 5.678282 4.127254 3.658617 4.101402 4.431792 23 H 2.590718 2.915026 2.140284 1.101231 2.148508 24 H 2.151530 2.825330 3.112288 3.632949 4.582650 25 H 3.382133 4.876822 5.203119 5.177295 6.064783 26 H 3.849386 5.664966 6.202135 5.851539 6.939977 27 H 3.376926 4.963038 5.710374 5.318378 6.638381 28 H 2.140220 2.964455 3.915387 3.864702 5.354660 29 H 4.937401 5.212731 4.041249 2.714480 2.150141 30 H 7.238932 7.213583 5.782141 4.662717 3.389537 31 H 8.230403 7.661319 6.080129 5.382434 3.862892 32 H 7.410064 6.354132 4.828908 4.664999 3.384595 33 H 5.162565 3.918263 2.473164 2.702981 2.135838 34 H 6.028283 5.551006 6.054562 5.973849 7.011216 35 H 5.534628 4.998148 5.906831 6.195361 7.429039 36 H 4.774756 4.736354 5.526023 5.454759 6.737222 37 H 5.818477 4.451885 3.656679 3.728749 3.787994 38 H 5.169964 3.481153 2.970404 3.728748 4.088926 39 H 6.712965 5.093058 4.649771 5.145966 5.331278 6 7 8 9 10 6 Al 0.000000 7 O 1.804657 0.000000 8 C 5.441023 3.879651 0.000000 9 C 6.439673 4.978438 1.387944 0.000000 10 C 6.375036 5.111976 2.407018 1.391318 0.000000 11 C 5.289676 4.213962 2.782965 2.409664 1.389212 12 C 4.009224 2.826415 2.419841 2.788876 2.410909 13 C 6.007407 5.811767 5.244822 5.809199 6.263836 14 C 7.136320 7.059051 6.506728 7.047560 7.558520 15 C 7.356174 7.358081 7.186252 7.912482 8.540853 16 C 6.516810 6.510917 6.788296 7.718730 8.415377 17 C 5.258611 5.133924 5.592446 6.609734 7.277514 18 C 1.936977 3.087502 6.493705 7.246569 6.838653 19 O 1.711131 2.965636 6.509403 7.659763 7.797746 20 C 2.798608 2.936110 4.364786 5.220181 5.311482 21 N 2.099858 2.877344 5.121055 5.932902 5.821111 22 C 2.852585 3.669683 6.677226 7.904709 8.241006 23 H 4.419598 3.690568 2.869114 3.577069 3.971304 24 H 5.857751 4.257170 1.084985 2.152505 3.393995 25 H 7.452874 5.958531 2.143575 1.083724 2.151212 26 H 7.355399 6.158527 3.388235 2.147913 1.083852 27 H 5.615951 4.796062 3.866809 3.392441 2.148526 28 H 3.217653 2.359352 3.394742 3.871340 3.399341 29 H 6.149738 5.882455 4.938682 5.271058 5.571173 30 H 8.011630 7.945931 7.124793 7.490115 7.928773 31 H 8.359629 8.417446 8.209093 8.899803 9.544131 32 H 7.010016 7.065674 7.581923 8.591662 9.343845 33 H 4.766517 4.610297 5.553305 6.720857 7.425535 34 H 2.545562 4.020818 7.407441 8.132872 7.675108 35 H 2.548499 3.403338 6.913831 7.701738 7.329095 36 H 2.555904 3.268102 6.133866 6.704295 6.123935 37 H 3.222081 4.119918 6.752444 7.901979 8.209714 38 H 3.163927 3.400722 6.035442 7.333750 7.830475 39 H 3.714580 4.611517 7.695835 8.951792 9.313047 11 12 13 14 15 11 C 0.000000 12 C 1.390870 0.000000 13 C 6.213735 5.703624 0.000000 14 C 7.577318 7.091309 1.388991 0.000000 15 C 8.513339 7.856143 2.404968 1.389374 0.000000 16 C 8.288266 7.440993 2.775748 2.406464 1.390159 17 C 7.066128 6.135617 2.409623 2.783937 2.409972 18 C 5.540157 4.500693 7.516862 8.687064 9.044960 19 O 6.832604 5.509467 6.222388 7.118294 7.016943 20 C 4.587972 3.591547 3.278241 4.491704 4.988665 21 N 4.865036 3.835945 4.279848 5.408788 5.852976 22 C 7.450409 6.133234 5.675456 6.381226 6.053113 23 H 3.775194 3.125818 2.624366 3.997437 4.774574 24 H 3.867858 3.399644 5.216500 6.360658 6.891796 25 H 3.392551 3.872578 6.204364 7.329479 8.200427 26 H 2.146866 3.392119 6.947258 8.185587 9.254958 27 H 1.083844 2.144389 6.864726 8.214495 9.207657 28 H 2.161091 1.082734 6.030064 7.406276 8.102699 29 H 5.569470 5.270729 1.085834 2.147826 3.388941 30 H 8.028643 7.703881 2.145397 1.083852 2.149899 31 H 9.556961 8.930748 3.387214 2.146713 1.084003 32 H 9.198143 8.273451 3.859649 3.389222 2.148588 33 H 7.132053 6.052744 3.383067 3.866362 3.399221 34 H 6.358372 5.390950 7.827608 8.909242 9.238439 35 H 6.049235 4.995197 8.407231 9.586390 9.879984 36 H 4.769411 3.915815 7.497695 8.737339 9.253818 37 H 7.456424 6.228170 4.906897 5.513066 5.192458 38 H 7.179482 5.848383 5.435974 6.173057 5.815190 39 H 8.514020 7.181872 6.550927 7.114619 6.618640 16 17 18 19 20 16 C 0.000000 17 C 1.388687 0.000000 18 C 8.318825 7.090176 0.000000 19 O 5.989380 4.892339 3.196826 0.000000 20 C 4.491083 3.281844 4.246682 3.461645 0.000000 21 N 5.322354 4.173838 3.295594 2.920872 1.153846 22 C 4.906535 3.946442 4.544566 1.396407 3.564787 23 H 4.528286 3.382706 5.787169 5.208088 2.073112 24 H 6.422887 5.293855 7.122356 6.687950 4.725588 25 H 8.092692 7.091894 8.321380 8.595939 6.088227 26 H 9.247189 8.174103 7.684542 8.816168 6.228420 27 H 9.038398 7.834893 5.515001 7.249447 5.100794 28 H 7.612031 6.283708 3.449240 4.843663 3.400090 29 H 3.861559 3.393313 7.468552 6.637990 3.357635 30 H 3.390590 3.867767 9.459229 8.080437 5.294053 31 H 2.149467 3.392092 10.040153 7.921811 6.035980 32 H 1.083906 2.143217 8.851341 6.240584 5.294534 33 H 2.160068 1.082725 6.676041 4.211785 3.350447 34 H 8.557751 7.427294 1.093995 3.418059 4.641114 35 H 9.061943 7.805558 1.094431 3.575053 5.131007 36 H 8.648634 7.396522 1.094872 4.076963 4.304221 37 H 4.151805 3.306907 4.898054 2.072890 3.137391 38 H 4.580994 3.526236 5.009570 2.077325 3.582846 39 H 5.415100 4.650236 5.204228 2.044347 4.632516 21 22 23 24 25 21 N 0.000000 22 C 3.388788 0.000000 23 H 3.131317 5.136339 0.000000 24 H 5.591953 6.659196 3.160222 0.000000 25 H 6.884525 8.739147 4.266975 2.477302 0.000000 26 H 6.714005 9.277645 4.848490 4.289045 2.476808 27 H 5.182984 7.997074 4.559303 4.951694 4.288749 28 H 3.316718 5.661504 3.582142 4.283927 4.954980 29 H 4.316256 6.294282 2.396507 5.084837 5.662127 30 H 6.169596 7.397759 4.680415 7.029442 7.690703 31 H 6.854579 6.889742 5.837303 7.874319 9.126934 32 H 6.035217 5.007972 5.476798 7.133350 8.954299 33 H 4.117651 3.167402 3.701299 5.202277 7.261570 34 H 3.551579 4.737962 6.383011 8.034613 9.206619 35 H 4.261777 4.957409 6.560675 7.501666 8.766539 36 H 3.429199 5.348100 5.597961 6.894212 7.788006 37 H 3.040751 1.100125 4.785198 6.759603 8.710561 38 H 3.707355 1.098451 4.761158 5.880115 8.099988 39 H 4.397297 1.094529 6.200485 7.619230 9.770135 26 27 28 29 30 26 H 0.000000 27 H 2.474693 0.000000 28 H 4.296161 2.488365 0.000000 29 H 6.151997 6.147405 5.667239 0.000000 30 H 8.436717 8.601337 8.061735 2.470178 0.000000 31 H 10.220422 10.239686 9.179907 4.283646 2.476170 32 H 10.208317 9.967845 8.398768 4.945452 4.287069 33 H 8.396104 7.928186 6.119851 4.276311 4.950117 34 H 8.480439 6.244626 4.343111 7.800846 9.644709 35 H 8.180538 6.034842 3.965238 8.393368 10.399823 36 H 6.886877 4.598284 2.834599 7.292874 9.431660 37 H 9.204994 7.980238 5.809770 5.566255 6.495589 38 H 8.891106 7.850063 5.537184 6.091471 7.232071 39 H 10.355865 9.046779 6.674751 7.243085 8.132300 31 32 33 34 35 31 H 0.000000 32 H 2.476954 0.000000 33 H 4.297571 2.488842 0.000000 34 H 10.182146 9.060861 7.063997 0.000000 35 H 10.879641 9.527061 7.277431 1.763397 0.000000 36 H 10.273015 9.286475 7.095363 1.765785 1.762504 37 H 6.006686 4.330694 2.762112 4.973036 5.503886 38 H 6.684126 4.670823 2.577812 5.403860 5.353736 39 H 7.348900 5.310470 3.825821 5.278108 5.490010 36 37 38 39 36 H 0.000000 37 H 5.595100 0.000000 38 H 5.717551 1.772140 0.000000 39 H 6.113976 1.770181 1.775100 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882308 0.2198383 0.1473394 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7674611131 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7363727226 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46514357 A.U. after 8 cycles Convg = 0.5027D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14834429D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019948 0.000008455 -0.000003946 2 16 0.000013764 0.000044180 0.000020319 3 7 -0.000001113 -0.000026136 -0.000034049 4 6 -0.000010820 -0.000026605 -0.000033393 5 6 -0.000011655 -0.000032463 -0.000028284 6 13 -0.000106737 -0.000003382 0.000142871 7 8 -0.000043074 0.000008485 0.000064505 8 6 -0.000147759 0.000000540 0.000093518 9 6 -0.000090038 -0.000003051 0.000078342 10 6 0.000116994 0.000027740 -0.000078146 11 6 0.000284720 0.000035857 -0.000172868 12 6 0.000217237 0.000042129 -0.000156772 13 6 -0.000000452 0.000025703 0.000035644 14 6 -0.000000681 0.000055914 0.000089083 15 6 -0.000011253 0.000031628 0.000072035 16 6 -0.000021425 -0.000033382 0.000002714 17 6 -0.000021328 -0.000062401 -0.000047372 18 6 -0.000109185 -0.000120475 0.000271433 19 8 0.000072022 0.000052402 -0.000045245 20 6 -0.000061451 -0.000009324 -0.000034595 21 7 -0.000162576 0.000025332 -0.000014155 22 6 0.000337156 0.000010342 -0.000109597 23 1 -0.000000705 -0.000000222 0.000000213 24 1 -0.000001555 0.000003163 0.000023789 25 1 -0.000005021 0.000008611 0.000011952 26 1 0.000005523 0.000001441 -0.000005502 27 1 0.000003774 -0.000002493 -0.000031476 28 1 0.000007544 -0.000013109 -0.000013026 29 1 -0.000000172 0.000002337 0.000000896 30 1 0.000001661 0.000005307 0.000001767 31 1 0.000001128 0.000001891 0.000003256 32 1 -0.000001858 -0.000002501 -0.000000114 33 1 0.000001620 -0.000001653 -0.000003023 34 1 -0.000001490 -0.000003847 -0.000003051 35 1 -0.000026355 -0.000026626 0.000042001 36 1 -0.000028835 0.000022224 -0.000007364 37 1 -0.000208229 -0.000047692 0.000265217 38 1 0.000049722 -0.000292858 -0.000218195 39 1 -0.000059043 0.000294538 -0.000179383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337156 RMS 0.000091277 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000025318 Magnitude of corrector gradient = 0.0007779816 Magnitude of analytic gradient = 0.0009873090 Magnitude of difference = 0.0006600102 Angle between gradients (degrees)= 41.8443 Pt 37 Step number 10 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.914008 -1.380966 -0.657129 2 16 0 1.094762 0.005212 -1.504711 3 7 0 -0.449981 -0.168092 -1.191041 4 6 0 -0.883052 -0.580670 0.131462 5 6 0 -2.394073 -0.724132 0.207016 6 13 0 1.305095 2.551608 0.392607 7 8 0 1.791892 1.199093 -0.698526 8 6 0 1.654163 -2.649916 -1.165270 9 6 0 2.188337 -3.760566 -0.526906 10 6 0 2.964005 -3.599681 0.616849 11 6 0 3.214986 -2.327833 1.116140 12 6 0 2.695110 -1.207983 0.475688 13 6 0 -2.958163 -1.619621 1.109435 14 6 0 -4.338955 -1.740189 1.199843 15 6 0 -5.156672 -0.963807 0.388097 16 6 0 -4.591356 -0.070683 -0.514835 17 6 0 -3.211185 0.050977 -0.608522 18 6 0 2.810910 3.188657 1.431114 19 8 0 0.125381 3.610994 -0.250831 20 6 0 -0.426448 0.462765 1.078442 21 7 0 0.076581 1.357053 1.606242 22 6 0 -1.139543 3.404152 -0.804999 23 1 0 -0.415139 -1.518682 0.468954 24 1 0 1.033681 -2.766825 -2.047562 25 1 0 1.997929 -4.751672 -0.921699 26 1 0 3.377867 -4.468515 1.115422 27 1 0 3.822264 -2.202443 2.005008 28 1 0 2.897621 -0.208291 0.838782 29 1 0 -2.318644 -2.231277 1.738658 30 1 0 -4.774380 -2.443908 1.899771 31 1 0 -6.234292 -1.059056 0.456764 32 1 0 -5.227598 0.532509 -1.152180 33 1 0 -2.751950 0.726932 -1.318793 34 1 0 2.489261 3.894925 2.202120 35 1 0 3.540452 3.704745 0.799392 36 1 0 3.337540 2.369915 1.931921 37 1 0 -1.851516 3.016077 -0.060457 38 1 0 -1.114908 2.690354 -1.640459 39 1 0 -1.538312 4.352884 -1.179606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819629 0.000000 3 N 2.710087 1.585766 0.000000 4 C 3.014281 2.632881 1.451477 0.000000 5 C 4.442717 3.953975 2.458300 1.519696 0.000000 6 Al 4.115563 3.182481 3.603471 3.829797 4.944568 7 O 2.583279 1.600399 2.671659 3.318398 4.694796 8 C 1.391389 2.734566 3.253849 3.521470 4.688286 9 C 2.398897 4.041421 4.506402 4.469744 5.545904 10 C 2.765539 4.581521 5.167162 4.914252 6.094730 11 C 2.394490 4.099672 4.839375 4.562465 5.904228 12 C 1.386837 2.820449 3.708228 3.649007 5.119187 13 C 5.188040 5.089208 3.700014 2.518321 1.390848 14 C 6.532759 6.315561 4.828243 3.798578 2.408453 15 C 7.159681 6.603192 5.027900 4.298428 2.778883 16 C 6.637533 5.772135 4.197348 3.798593 2.403355 17 C 5.321694 4.398457 2.830471 2.523244 1.390529 18 C 5.103591 4.658171 5.364408 5.435281 6.625721 19 O 5.318264 3.938728 3.936563 4.328178 5.034937 20 C 3.448084 3.032509 2.355650 1.481221 2.457571 21 N 3.999466 3.541496 3.229261 2.617373 3.520411 22 C 5.678327 4.127288 3.658613 4.101408 4.431788 23 H 2.590744 2.915031 2.140301 1.101231 2.148510 24 H 2.151485 2.825351 3.112603 3.633357 4.583145 25 H 3.382115 4.876839 5.203270 5.177495 6.065044 26 H 3.849387 5.664971 6.202082 5.851405 6.939805 27 H 3.376868 4.962976 5.710113 5.317924 6.637847 28 H 2.140189 2.964429 3.915129 3.864253 5.354180 29 H 4.937424 5.212739 4.041258 2.714499 2.150139 30 H 7.238930 7.213563 5.782117 4.662725 3.389529 31 H 8.230381 7.661271 6.080077 5.382420 3.862879 32 H 7.410061 6.354098 4.828869 4.664975 3.384587 33 H 5.162577 3.918244 2.473146 2.702932 2.135827 34 H 6.028370 5.551134 6.054816 5.974200 7.011638 35 H 5.534549 4.997683 5.906289 6.195022 7.428623 36 H 4.774801 4.736277 5.526273 5.455364 6.737938 37 H 5.819723 4.453283 3.658067 3.729791 3.788809 38 H 5.168841 3.480094 2.968976 3.727339 4.087560 39 H 6.713310 5.093234 4.650142 5.146671 5.332086 6 7 8 9 10 6 Al 0.000000 7 O 1.804671 0.000000 8 C 5.441019 3.879651 0.000000 9 C 6.439655 4.978437 1.387946 0.000000 10 C 6.374999 5.111975 2.407008 1.391301 0.000000 11 C 5.289625 4.213956 2.782937 2.409633 1.389201 12 C 4.009185 2.826411 2.419812 2.788851 2.410902 13 C 6.007359 5.811790 5.244935 5.809279 6.263813 14 C 7.136277 7.059071 6.506830 7.047633 7.558493 15 C 7.356126 7.358086 7.186333 7.912537 8.540816 16 C 6.516747 6.510909 6.788373 7.718783 8.415343 17 C 5.258536 5.133913 5.592531 6.609793 7.277486 18 C 1.936959 3.087415 6.493706 7.246595 6.838713 19 O 1.711151 2.965629 6.509406 7.659758 7.797723 20 C 2.798549 2.936125 4.364856 5.220226 5.311468 21 N 2.099790 2.877360 5.121118 5.932946 5.821110 22 C 2.852604 3.669732 6.677300 7.904764 8.241021 23 H 4.419535 3.690569 2.869215 3.577132 3.971277 24 H 5.857800 4.257146 1.084944 2.152474 3.393948 25 H 7.452873 5.958513 2.143567 1.083702 2.151167 26 H 7.355336 6.158532 3.388217 2.147886 1.083850 27 H 5.615779 4.796036 3.866725 3.392352 2.148457 28 H 3.217491 2.359382 3.394694 3.871284 3.399292 29 H 6.149741 5.882500 4.938750 5.271089 5.571118 30 H 8.011662 7.945976 7.124821 7.490112 7.928701 31 H 8.359627 8.417456 8.209114 8.899800 9.544059 32 H 7.009937 7.065649 7.581994 8.591714 9.343811 33 H 4.766335 4.610225 5.553423 6.720949 7.425525 34 H 2.545798 4.020893 7.407540 8.132938 7.675127 35 H 2.547944 3.402868 6.913733 7.701828 7.329410 36 H 2.556039 3.267890 6.133927 6.704423 6.124134 37 H 3.222606 4.121042 6.753805 7.903219 8.210739 38 H 3.163704 3.400086 6.034239 7.332516 7.829272 39 H 3.715025 4.611734 7.696189 8.952206 9.313506 11 12 13 14 15 11 C 0.000000 12 C 1.390868 0.000000 13 C 6.213645 5.703559 0.000000 14 C 7.577227 7.091243 1.388991 0.000000 15 C 8.513241 7.856066 2.404966 1.389374 0.000000 16 C 8.288171 7.440912 2.775749 2.406465 1.390158 17 C 7.066037 6.135537 2.409626 2.783940 2.409970 18 C 5.540230 4.500743 7.516996 8.687208 9.045065 19 O 6.832565 5.509435 6.222371 7.118280 7.016916 20 C 4.587908 3.591495 3.278243 4.491710 4.988657 21 N 4.864994 3.835916 4.279845 5.408792 5.852965 22 C 7.450393 6.133230 5.675450 6.381212 6.053087 23 H 3.775101 3.125737 2.624381 3.997448 4.774574 24 H 3.867793 3.399578 5.217042 6.361198 6.892298 25 H 3.392494 3.872530 6.204684 7.329807 8.200720 26 H 2.146870 3.392122 6.947050 8.185367 9.254746 27 H 1.083787 2.144352 6.864104 8.213858 9.207057 28 H 2.161043 1.082697 6.029537 7.405749 8.102194 29 H 5.569372 5.270669 1.085831 2.147824 3.388938 30 H 8.028544 7.703817 2.145395 1.083842 2.149884 31 H 9.556853 8.930664 3.387216 2.146721 1.083999 32 H 9.198047 8.273366 3.859651 3.389226 2.148591 33 H 7.131957 6.052646 3.383064 3.866367 3.399228 34 H 6.358360 5.390975 7.828065 8.909747 9.238952 35 H 6.049650 4.995426 8.406961 9.586069 9.879499 36 H 4.769628 3.915952 7.498584 8.738276 9.254660 37 H 7.457292 6.229121 4.907445 5.513417 5.192757 38 H 7.178372 5.847337 5.434648 6.171832 5.814102 39 H 8.514474 7.182277 6.551833 7.115541 6.619473 16 17 18 19 20 16 C 0.000000 17 C 1.388686 0.000000 18 C 8.318868 7.090190 0.000000 19 O 5.989328 4.892273 3.196776 0.000000 20 C 4.491053 3.281796 4.246805 3.461622 0.000000 21 N 5.322315 4.173778 3.295755 2.920848 1.153847 22 C 4.906494 3.946402 4.544527 1.396395 3.564774 23 H 4.528280 3.382699 5.787244 5.208054 2.073097 24 H 6.423353 5.294311 7.122324 6.688036 4.725900 25 H 8.092952 7.092136 8.321388 8.595969 6.088392 26 H 9.247009 8.173946 7.684620 8.816109 6.228298 27 H 9.037865 7.834402 5.515084 7.249262 5.100334 28 H 7.611569 6.283265 3.449294 4.843502 3.399586 29 H 3.861556 3.393312 7.468774 6.638030 3.357700 30 H 3.390577 3.867759 9.459495 8.080506 5.294132 31 H 2.149448 3.392076 10.040324 7.921836 6.036015 32 H 1.083907 2.143212 8.851336 6.240504 5.294487 33 H 2.160081 1.082726 6.675889 4.211578 3.350296 34 H 8.558214 7.427701 1.093949 3.418409 4.641523 35 H 9.061310 7.804925 1.094372 3.574139 5.130750 36 H 8.649308 7.397103 1.094754 4.077089 4.305027 37 H 4.152261 3.307702 4.898244 2.073232 3.138043 38 H 4.579961 3.524994 5.009483 2.077730 3.581697 39 H 5.415806 4.650920 5.204519 2.044724 4.633363 21 22 23 24 25 21 N 0.000000 22 C 3.388755 0.000000 23 H 3.131303 5.136342 0.000000 24 H 5.592200 6.659416 3.160664 0.000000 25 H 6.884663 8.739269 4.267206 2.477289 0.000000 26 H 6.713913 9.277602 4.848333 4.288988 2.476745 27 H 5.182583 7.996848 4.558791 4.951570 4.288634 28 H 3.316257 5.661312 3.581659 4.283848 4.954902 29 H 4.316334 6.294324 2.396511 5.085307 5.662392 30 H 6.169707 7.397811 4.680412 7.029885 7.690945 31 H 6.854634 6.889756 5.837289 7.874741 9.127159 32 H 6.035154 5.007900 5.476789 7.133788 8.954548 33 H 4.117460 3.167230 3.701284 5.202734 7.261827 34 H 3.552026 4.738338 6.383302 8.034764 9.206699 35 H 4.261580 4.956489 6.560494 7.501352 8.766558 36 H 3.430133 5.348332 5.598577 6.894212 7.788114 37 H 3.041021 1.100841 4.786177 6.761280 8.711940 38 H 3.706536 1.099140 4.759756 5.879028 8.098773 39 H 4.398163 1.095190 6.201174 7.619630 9.770592 26 27 28 29 30 26 H 0.000000 27 H 2.474659 0.000000 28 H 4.296124 2.488311 0.000000 29 H 6.151739 6.146749 5.666716 0.000000 30 H 8.436431 8.600678 8.061221 2.470184 0.000000 31 H 10.220168 10.239078 9.179410 4.283650 2.476172 32 H 10.208148 9.967337 8.398327 4.945449 4.287058 33 H 8.395994 7.927747 6.119430 4.276301 4.950110 34 H 8.480428 6.244489 4.343021 7.801352 9.645345 35 H 8.180984 6.035545 3.965682 8.393305 10.399673 36 H 6.887120 4.598560 2.834718 7.293883 9.432771 37 H 9.205882 7.980656 5.810291 5.566843 6.495926 38 H 8.889843 7.848857 5.536169 6.090144 7.230879 39 H 10.356305 9.047091 6.675006 7.244057 8.133331 31 32 33 34 35 31 H 0.000000 32 H 2.476936 0.000000 33 H 4.297564 2.488854 0.000000 34 H 10.182759 9.061297 7.064227 0.000000 35 H 10.879192 9.526302 7.276566 1.763184 0.000000 36 H 10.273943 9.287053 7.095663 1.765854 1.762262 37 H 6.006908 4.331039 2.763037 4.973327 5.503356 38 H 6.683151 4.670004 2.576510 5.404299 5.352965 39 H 7.349764 5.311013 3.826203 5.278933 5.489112 36 37 38 39 36 H 0.000000 37 H 5.595838 0.000000 38 H 5.717419 1.773441 0.000000 39 H 6.114548 1.771340 1.776419 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882303 0.2198397 0.1473392 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7646503074 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7335608763 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46514394 A.U. after 7 cycles Convg = 0.4016D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14832238D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017383 0.000011892 -0.000010357 2 16 0.000015096 0.000040426 0.000020019 3 7 0.000003315 -0.000036034 -0.000034383 4 6 -0.000011367 -0.000025790 -0.000031986 5 6 -0.000011678 -0.000029779 -0.000026999 6 13 -0.000113726 -0.000008781 0.000150117 7 8 -0.000047041 0.000012308 0.000069606 8 6 -0.000110661 0.000000952 0.000090560 9 6 -0.000075227 0.000008914 0.000058348 10 6 0.000109645 0.000023158 -0.000068415 11 6 0.000236013 0.000032076 -0.000173563 12 6 0.000192541 0.000021802 -0.000134907 13 6 -0.000001158 0.000020775 0.000029401 14 6 0.000000634 0.000049532 0.000073309 15 6 -0.000008840 0.000026027 0.000062791 16 6 -0.000020110 -0.000027506 0.000004232 17 6 -0.000020830 -0.000054347 -0.000039464 18 6 -0.000136814 -0.000084686 0.000212606 19 8 0.000053731 0.000051557 -0.000061361 20 6 -0.000061175 -0.000006591 -0.000031375 21 7 -0.000164397 0.000023991 -0.000013378 22 6 0.000037310 -0.000035240 -0.000196018 23 1 -0.000000183 -0.000001853 -0.000002161 24 1 -0.000030365 -0.000002683 0.000010364 25 1 -0.000019291 -0.000004841 0.000010849 26 1 0.000014354 0.000002161 -0.000007525 27 1 0.000045149 0.000006786 -0.000013382 28 1 0.000029314 0.000012067 -0.000016948 29 1 0.000000937 0.000003912 0.000004792 30 1 -0.000000107 0.000007635 0.000013725 31 1 -0.000001982 0.000004996 0.000010255 32 1 -0.000002339 -0.000004210 -0.000000590 33 1 -0.000003431 -0.000008271 -0.000007966 34 1 -0.000019731 -0.000007496 0.000024513 35 1 0.000013889 -0.000001142 0.000015116 36 1 -0.000012591 -0.000028713 0.000038793 37 1 0.000045786 0.000096950 -0.000075151 38 1 -0.000009177 0.000009128 0.000105909 39 1 0.000067123 -0.000099083 -0.000059377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236013 RMS 0.000063470 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000004305 Magnitude of corrector gradient = 0.0006617392 Magnitude of analytic gradient = 0.0006865276 Magnitude of difference = 0.0002135227 Angle between gradients (degrees)= 18.1032 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0005259193 Current lowest Hessian eigenvalue = 0.0000198876 Pt 37 Step number 11 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.914015 -1.380956 -0.657112 2 16 0 1.094768 0.005214 -1.504695 3 7 0 -0.449979 -0.168123 -1.191048 4 6 0 -0.883064 -0.580663 0.131461 5 6 0 -2.394088 -0.724120 0.207009 6 13 0 1.305096 2.551634 0.392623 7 8 0 1.791851 1.199097 -0.698495 8 6 0 1.654338 -2.649882 -1.165380 9 6 0 2.188483 -3.760543 -0.527014 10 6 0 2.963951 -3.599696 0.616872 11 6 0 3.214772 -2.327870 1.116287 12 6 0 2.694929 -1.208007 0.475832 13 6 0 -2.958175 -1.619672 1.109365 14 6 0 -4.338967 -1.740269 1.199747 15 6 0 -5.156688 -0.963851 0.388042 16 6 0 -4.591376 -0.070657 -0.514820 17 6 0 -3.211208 0.051029 -0.608483 18 6 0 2.811113 3.188817 1.430732 19 8 0 0.125411 3.611027 -0.250840 20 6 0 -0.426464 0.462778 1.078445 21 7 0 0.076565 1.357063 1.606250 22 6 0 -1.139641 3.404104 -0.804682 23 1 0 -0.415160 -1.518675 0.468967 24 1 0 1.033929 -2.766776 -2.047737 25 1 0 1.998148 -4.751641 -0.921877 26 1 0 3.377828 -4.468534 1.115430 27 1 0 3.822026 -2.202488 2.005196 28 1 0 2.897424 -0.208309 0.838955 29 1 0 -2.318654 -2.231337 1.738577 30 1 0 -4.774386 -2.443998 1.899673 31 1 0 -6.234310 -1.059099 0.456722 32 1 0 -5.227621 0.532560 -1.152139 33 1 0 -2.751992 0.727006 -1.318742 34 1 0 2.489544 3.894894 2.201963 35 1 0 3.540399 3.705128 0.798869 36 1 0 3.338003 2.370075 1.931330 37 1 0 -1.851770 3.017543 -0.059508 38 1 0 -1.115474 2.689091 -1.639126 39 1 0 -1.537838 4.352555 -1.180688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819624 0.000000 3 N 2.710078 1.585769 0.000000 4 C 3.014294 2.632884 1.451476 0.000000 5 C 4.442734 3.953982 2.458303 1.519697 0.000000 6 Al 4.115579 3.182500 3.603523 3.829822 4.944591 7 O 2.583275 1.600387 2.671648 3.318365 4.694762 8 C 1.391381 2.734554 3.253911 3.521629 4.688471 9 C 2.398894 4.041411 4.506430 4.469858 5.546044 10 C 2.765540 4.581514 5.167126 4.914236 6.094711 11 C 2.394485 4.099664 4.839288 4.562332 5.904075 12 C 1.386831 2.820444 3.708139 3.648861 5.119033 13 C 5.188031 5.089196 3.699992 2.518317 1.390846 14 C 6.532749 6.315551 4.828226 3.798576 2.408452 15 C 7.159690 6.603200 5.027904 4.298433 2.778886 16 C 6.637563 5.772161 4.197375 3.798601 2.403358 17 C 5.321734 4.398491 2.830511 2.523253 1.390529 18 C 5.103597 4.658100 5.364466 5.435441 6.625910 19 O 5.318276 3.938742 3.936627 4.328214 5.034978 20 C 3.448094 3.032511 2.355671 1.481226 2.457574 21 N 3.999472 3.541498 3.229290 2.617379 3.520415 22 C 5.678327 4.127355 3.658650 4.101288 4.431636 23 H 2.590768 2.915041 2.140293 1.101231 2.148509 24 H 2.151485 2.825337 3.112700 3.633574 4.583407 25 H 3.382114 4.876827 5.203309 5.177641 6.065232 26 H 3.849388 5.664966 6.202055 5.851405 6.939803 27 H 3.376878 4.962985 5.710048 5.317807 6.637704 28 H 2.140190 2.964432 3.915053 3.864103 5.354019 29 H 4.937404 5.212718 4.041225 2.714492 2.150138 30 H 7.238917 7.213552 5.782098 4.662722 3.389530 31 H 8.230395 7.661285 6.080087 5.382427 3.862884 32 H 7.410098 6.354132 4.828906 4.664983 3.384589 33 H 5.162642 3.918306 2.473221 2.702957 2.135833 34 H 6.028278 5.551065 6.054867 5.974284 7.011775 35 H 5.534732 4.997688 5.906349 6.195197 7.428774 36 H 4.774726 4.736131 5.526346 5.455620 6.738263 37 H 5.821087 4.454747 3.659763 3.731212 3.790143 38 H 5.167924 3.479430 2.967714 3.725625 4.085716 39 H 6.712866 5.092639 4.649739 5.146562 5.332120 6 7 8 9 10 6 Al 0.000000 7 O 1.804668 0.000000 8 C 5.441057 3.879630 0.000000 9 C 6.439696 4.978429 1.387945 0.000000 10 C 6.375025 5.111988 2.407002 1.391293 0.000000 11 C 5.289623 4.213980 2.782921 2.409618 1.389197 12 C 4.009172 2.826436 2.419795 2.788840 2.410900 13 C 6.007412 5.811761 5.245100 5.809403 6.263755 14 C 7.136338 7.059045 6.506990 7.047752 7.558427 15 C 7.356175 7.358064 7.186508 7.912671 8.540774 16 C 6.516767 6.510884 6.788562 7.718932 8.415333 17 C 5.258540 5.133884 5.592727 6.609946 7.277492 18 C 1.936945 3.087311 6.493714 7.246658 6.838833 19 O 1.711145 2.965607 6.509453 7.659803 7.797741 20 C 2.798566 2.936086 4.364990 5.220334 5.311465 21 N 2.099804 2.877327 5.121221 5.933035 5.821111 22 C 2.852541 3.669739 6.677362 7.904789 8.240965 23 H 4.419561 3.690549 2.869415 3.577277 3.971262 24 H 5.857848 4.257118 1.084955 2.152480 3.393949 25 H 7.452922 5.958501 2.143570 1.083706 2.151163 26 H 7.355367 6.158546 3.388216 2.147886 1.083851 27 H 5.615782 4.796075 3.866728 3.392357 2.148471 28 H 3.217453 2.359414 3.394687 3.871284 3.399302 29 H 6.149794 5.882470 4.938908 5.271210 5.571046 30 H 8.011719 7.945948 7.124986 7.490237 7.928624 31 H 8.359673 8.417436 8.209298 8.899943 9.544018 32 H 7.009946 7.065625 7.582181 8.591864 9.343811 33 H 4.766341 4.610215 5.553614 6.721103 7.425561 34 H 2.545775 4.020790 7.407473 8.132876 7.675054 35 H 2.547973 3.402898 6.913874 7.702071 7.329794 36 H 2.556030 3.267683 6.133866 6.704427 6.124205 37 H 3.222933 4.122017 6.755401 7.904724 8.211973 38 H 3.163236 3.399619 6.033317 7.331487 7.828159 39 H 3.714957 4.611252 7.695735 8.951823 9.313197 11 12 13 14 15 11 C 0.000000 12 C 1.390868 0.000000 13 C 6.213443 5.703369 0.000000 14 C 7.577018 7.091054 1.388991 0.000000 15 C 8.513063 7.855903 2.404967 1.389373 0.000000 16 C 8.288032 7.440780 2.775747 2.406461 1.390156 17 C 7.065919 6.135419 2.409620 2.783933 2.409966 18 C 5.540366 4.500822 7.517282 8.687512 9.045314 19 O 6.832546 5.509407 6.222449 7.118373 7.016997 20 C 4.587782 3.591345 3.278279 4.491749 4.988682 21 N 4.864889 3.835787 4.279894 5.408847 5.853000 22 C 7.450273 6.133125 5.675295 6.381065 6.052958 23 H 3.774948 3.125575 2.624354 3.997424 4.774564 24 H 3.867786 3.399571 5.217283 6.361437 6.892553 25 H 3.392485 3.872523 6.204863 7.329985 8.200910 26 H 2.146865 3.392119 6.947013 8.185320 9.254721 27 H 1.083807 2.144364 6.863915 8.213659 9.206884 28 H 2.161056 1.082710 6.029355 7.405567 8.102030 29 H 5.569144 5.270460 1.085832 2.147824 3.388939 30 H 8.028314 7.703614 2.145395 1.083846 2.149888 31 H 9.556670 8.930501 3.387217 2.146719 1.084000 32 H 9.197925 8.273250 3.859648 3.389222 2.148590 33 H 7.131894 6.052579 3.383063 3.866358 3.399217 34 H 6.358257 5.390854 7.828272 8.909997 9.239187 35 H 6.050112 4.995806 8.407222 9.586316 9.879650 36 H 4.769714 3.915954 7.499038 8.738764 9.255084 37 H 7.458269 6.230115 4.908580 5.514403 5.193677 38 H 7.177272 5.846331 5.432788 6.170035 5.812470 39 H 8.514193 7.181938 6.552037 7.115848 6.619756 16 17 18 19 20 16 C 0.000000 17 C 1.388684 0.000000 18 C 8.319025 7.090307 0.000000 19 O 5.989371 4.892292 3.196707 0.000000 20 C 4.491052 3.281778 4.247034 3.461653 0.000000 21 N 5.322311 4.173754 3.296040 2.920877 1.153847 22 C 4.906370 3.946264 4.544434 1.396393 3.564575 23 H 4.528286 3.382714 5.787427 5.208088 2.073100 24 H 6.423624 5.294588 7.122305 6.688095 4.726075 25 H 8.093154 7.092337 8.321451 8.596025 6.088530 26 H 9.247014 8.173966 7.684765 8.816134 6.228309 27 H 9.037728 7.834287 5.515264 7.249250 5.100213 28 H 7.611425 6.283130 3.449364 4.843453 3.399403 29 H 3.861555 3.393309 7.469093 6.638106 3.357739 30 H 3.390578 3.867756 9.459826 8.080597 5.294166 31 H 2.149451 3.392077 10.040575 7.921916 6.036035 32 H 1.083906 2.143211 8.851449 6.240533 5.294477 33 H 2.160068 1.082724 6.675946 4.211584 3.350284 34 H 8.558383 7.427817 1.093960 3.418471 4.641639 35 H 9.061352 7.804952 1.094388 3.573918 5.130984 36 H 8.649617 7.397350 1.094783 4.077079 4.305392 37 H 4.153279 3.309025 4.898226 2.073180 3.138990 38 H 4.578446 3.523307 5.009175 2.077763 3.580000 39 H 5.415928 4.650883 5.204534 2.044720 4.633487 21 22 23 24 25 21 N 0.000000 22 C 3.388529 0.000000 23 H 3.131306 5.136225 0.000000 24 H 5.592336 6.659531 3.160920 0.000000 25 H 6.884778 8.739315 4.267385 2.477290 0.000000 26 H 6.713928 9.277542 4.848334 4.288994 2.476749 27 H 5.182475 7.996714 4.558657 4.951584 4.288644 28 H 3.316079 5.661181 3.581504 4.283850 4.954906 29 H 4.316388 6.294159 2.396474 5.085537 5.662573 30 H 6.169756 7.397649 4.680384 7.030132 7.691136 31 H 6.854662 6.889628 5.837282 7.875009 9.127363 32 H 6.035139 5.007801 5.476799 7.134053 8.954749 33 H 4.117437 3.167142 3.701320 5.202993 7.262018 34 H 3.552172 4.738330 6.383361 8.034713 9.206650 35 H 4.261856 4.956286 6.560747 7.501408 8.766781 36 H 3.430575 5.348296 5.598850 6.894127 7.788122 37 H 3.041449 1.100837 4.787525 6.763036 8.713539 38 H 3.705093 1.099147 4.758128 5.878212 8.097751 39 H 4.398442 1.095217 6.201057 7.619097 9.770188 26 27 28 29 30 26 H 0.000000 27 H 2.474663 0.000000 28 H 4.296132 2.488325 0.000000 29 H 6.151688 6.146533 5.666519 0.000000 30 H 8.436372 8.600452 8.061024 2.470182 0.000000 31 H 10.220144 10.238896 9.179243 4.283650 2.476173 32 H 10.208162 9.967215 8.398196 4.945448 4.287060 33 H 8.396042 7.927687 6.119344 4.276304 4.950105 34 H 8.480361 6.244381 4.342859 7.801551 9.645600 35 H 8.181405 6.036097 3.966108 8.393639 10.399961 36 H 6.887224 4.598704 2.834688 7.294376 9.433300 37 H 9.207090 7.981459 5.811041 5.567929 6.496807 38 H 8.888697 7.847773 5.535265 6.088278 7.229062 39 H 10.356039 9.046911 6.674728 7.244268 8.133696 31 32 33 34 35 31 H 0.000000 32 H 2.476941 0.000000 33 H 4.297555 2.488836 0.000000 34 H 10.183001 9.061452 7.064317 0.000000 35 H 10.879332 9.526269 7.276515 1.763230 0.000000 36 H 10.274379 9.287311 7.095821 1.765841 1.762327 37 H 6.007675 4.331900 2.764531 4.973027 5.503187 38 H 6.681615 4.668783 2.574997 5.404079 5.352878 39 H 7.350099 5.311089 3.825942 5.279355 5.488743 36 37 38 39 36 H 0.000000 37 H 5.596104 0.000000 38 H 5.716938 1.773473 0.000000 39 H 6.114631 1.771400 1.776421 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882294 0.2198407 0.1473376 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7649678490 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7338781747 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46514360 A.U. after 6 cycles Convg = 0.6494D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14834931D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015116 0.000013710 -0.000011960 2 16 0.000012967 0.000038521 0.000018631 3 7 0.000002908 -0.000036589 -0.000034099 4 6 -0.000011178 -0.000026593 -0.000031845 5 6 -0.000010973 -0.000030647 -0.000028312 6 13 -0.000107612 -0.000007693 0.000139660 7 8 -0.000045837 0.000009827 0.000068883 8 6 -0.000123697 -0.000005105 0.000086251 9 6 -0.000083884 0.000003170 0.000055988 10 6 0.000114664 0.000021071 -0.000065856 11 6 0.000253478 0.000039199 -0.000164989 12 6 0.000203571 0.000032390 -0.000132062 13 6 -0.000001069 0.000020697 0.000031704 14 6 -0.000000365 0.000050292 0.000078955 15 6 -0.000010735 0.000027180 0.000066710 16 6 -0.000020378 -0.000028657 0.000002987 17 6 -0.000020220 -0.000056711 -0.000043825 18 6 -0.000129323 -0.000095105 0.000237152 19 8 0.000055026 0.000048823 -0.000061914 20 6 -0.000061190 -0.000006955 -0.000032467 21 7 -0.000160577 0.000027501 -0.000014717 22 6 0.000028628 -0.000016253 -0.000202368 23 1 -0.000000277 -0.000001319 -0.000001238 24 1 -0.000023198 -0.000001826 0.000013703 25 1 -0.000016392 -0.000001900 0.000009937 26 1 0.000012347 0.000002445 -0.000007502 27 1 0.000032819 0.000004512 -0.000021025 28 1 0.000024152 0.000003475 -0.000016569 29 1 0.000000447 0.000003397 0.000003722 30 1 0.000000614 0.000007401 0.000010070 31 1 -0.000000722 0.000004194 0.000008596 32 1 -0.000002327 -0.000003687 -0.000000509 33 1 -0.000003999 -0.000008296 -0.000006204 34 1 -0.000015400 -0.000006368 0.000017359 35 1 0.000004077 -0.000008265 0.000022228 36 1 -0.000016328 -0.000014861 0.000027019 37 1 0.000042595 0.000097463 -0.000081704 38 1 -0.000004248 0.000016897 0.000109908 39 1 0.000066517 -0.000115338 -0.000050298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253478 RMS 0.000065046 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000257 Magnitude of corrector gradient = 0.0006771634 Magnitude of analytic gradient = 0.0007035756 Magnitude of difference = 0.0002034188 Angle between gradients (degrees)= 16.8026 Pt 37 Step number 12 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.914032 -1.380951 -0.657149 2 16 0 1.094766 0.005233 -1.504700 3 7 0 -0.449980 -0.168127 -1.191077 4 6 0 -0.883063 -0.580710 0.131417 5 6 0 -2.394084 -0.724183 0.206971 6 13 0 1.305033 2.551613 0.392666 7 8 0 1.791852 1.199089 -0.698441 8 6 0 1.653982 -2.649926 -1.165166 9 6 0 2.188217 -3.760566 -0.526839 10 6 0 2.964168 -3.599644 0.616751 11 6 0 3.215357 -2.327771 1.115914 12 6 0 2.695409 -1.207929 0.475500 13 6 0 -2.958162 -1.619594 1.109479 14 6 0 -4.338955 -1.740111 1.199962 15 6 0 -5.156685 -0.963756 0.388202 16 6 0 -4.591381 -0.070722 -0.514832 17 6 0 -3.211208 0.050886 -0.608598 18 6 0 2.810709 3.188504 1.431517 19 8 0 0.125420 3.611031 -0.250907 20 6 0 -0.426533 0.462761 1.078398 21 7 0 0.076392 1.357099 1.606218 22 6 0 -1.139446 3.404174 -0.805226 23 1 0 -0.415135 -1.518708 0.468927 24 1 0 1.033202 -2.766869 -2.047285 25 1 0 1.997590 -4.751703 -0.921504 26 1 0 3.378128 -4.468464 1.115272 27 1 0 3.822986 -2.202338 2.004585 28 1 0 2.898170 -0.208190 0.838397 29 1 0 -2.318633 -2.231194 1.738748 30 1 0 -4.774370 -2.443719 1.900017 31 1 0 -6.234308 -1.058928 0.456976 32 1 0 -5.227635 0.532441 -1.152194 33 1 0 -2.751969 0.726752 -1.318957 34 1 0 2.488806 3.894817 2.202408 35 1 0 3.540729 3.704417 0.800104 36 1 0 3.336891 2.369615 1.932716 37 1 0 -1.850199 3.012186 -0.062586 38 1 0 -1.114252 2.694129 -1.642971 39 1 0 -1.539897 4.352984 -1.175822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819628 0.000000 3 N 2.710088 1.585766 0.000000 4 C 3.014293 2.632872 1.451474 0.000000 5 C 4.442738 3.953978 2.458308 1.519697 0.000000 6 Al 4.115587 3.182492 3.603511 3.829812 4.944571 7 O 2.583262 1.600398 2.671662 3.318360 4.694764 8 C 1.391404 2.734571 3.253714 3.521275 4.688080 9 C 2.398901 4.041422 4.506320 4.469625 5.545772 10 C 2.765539 4.581523 5.167200 4.914335 6.094839 11 C 2.394507 4.099686 4.839521 4.562729 5.904532 12 C 1.386859 2.820463 3.708387 3.649281 5.119478 13 C 5.188083 5.089226 3.700040 2.518318 1.390851 14 C 6.532818 6.315596 4.828284 3.798577 2.408456 15 C 7.159738 6.603231 5.027944 4.298431 2.778885 16 C 6.637572 5.772164 4.197380 3.798599 2.403357 17 C 5.321711 4.398465 2.830482 2.523251 1.390530 18 C 5.103576 4.658223 5.364426 5.435181 6.625595 19 O 5.318276 3.938706 3.936628 4.328268 5.035041 20 C 3.448137 3.032503 2.355650 1.481224 2.457535 21 N 3.999584 3.541530 3.229279 2.617383 3.520352 22 C 5.678299 4.127198 3.658631 4.101504 4.431928 23 H 2.590761 2.915030 2.140304 1.101231 2.148519 24 H 2.151535 2.825374 3.112295 3.632919 4.582633 25 H 3.382134 4.876848 5.203118 5.177256 6.064749 26 H 3.849388 5.664977 6.202142 5.851525 6.939964 27 H 3.376923 4.963027 5.710386 5.318395 6.638398 28 H 2.140223 2.964442 3.915415 3.864753 5.354708 29 H 4.937478 5.212759 4.041285 2.714493 2.150143 30 H 7.239013 7.213614 5.782174 4.662727 3.389538 31 H 8.230457 7.661328 6.080137 5.382426 3.862884 32 H 7.410098 6.354130 4.828902 4.664983 3.384588 33 H 5.162555 3.918222 2.473119 2.702934 2.135826 34 H 6.028364 5.551113 6.054727 5.974015 7.011387 35 H 5.534501 4.997881 5.906535 6.195110 7.428749 36 H 4.774796 4.736375 5.526175 5.455007 6.737496 37 H 5.815721 4.449076 3.653560 3.725842 3.785357 38 H 5.171907 3.482677 2.972872 3.731819 4.092079 39 H 6.713916 5.094365 4.650655 5.146032 5.330983 6 7 8 9 10 6 Al 0.000000 7 O 1.804668 0.000000 8 C 5.441012 3.879660 0.000000 9 C 6.439651 4.978427 1.387945 0.000000 10 C 6.375022 5.111937 2.407027 1.391327 0.000000 11 C 5.289689 4.213905 2.782984 2.409679 1.389216 12 C 4.009260 2.826356 2.419857 2.788885 2.410909 13 C 6.007297 5.811728 5.244757 5.809176 6.263974 14 C 7.136190 7.059010 6.506680 7.047557 7.558677 15 C 7.356061 7.358047 7.186189 7.912461 8.540983 16 C 6.516739 6.510898 6.788210 7.718682 8.415467 17 C 5.258573 5.133911 5.592337 6.609663 7.277576 18 C 1.936983 3.087485 6.493693 7.246533 6.838593 19 O 1.711152 2.965594 6.509375 7.659747 7.797767 20 C 2.798544 2.936080 4.364739 5.220172 5.311601 21 N 2.099792 2.877363 5.121094 5.932978 5.821305 22 C 2.852592 3.669647 6.677195 7.904704 8.241064 23 H 4.419536 3.690523 2.869000 3.576998 3.971376 24 H 5.857772 4.257200 1.084978 2.152499 3.393999 25 H 7.452858 5.958525 2.143573 1.083721 2.151218 26 H 7.355363 6.158489 3.388238 2.147914 1.083852 27 H 5.615908 4.795994 3.866812 3.392440 2.148515 28 H 3.217650 2.359289 3.394752 3.871341 3.399330 29 H 6.149645 5.882416 4.938595 5.271011 5.571312 30 H 8.011528 7.945898 7.124716 7.490083 7.928928 31 H 8.359533 8.417415 8.209004 8.899757 9.544251 32 H 7.009949 7.065656 7.581839 8.591614 9.343924 33 H 4.766449 4.610255 5.553199 6.720783 7.425557 34 H 2.545719 4.020898 7.407507 8.132899 7.675105 35 H 2.548196 3.403068 6.913738 7.701691 7.329076 36 H 2.556037 3.268067 6.133910 6.704326 6.123949 37 H 3.221005 4.117787 6.749407 7.899020 8.207066 38 H 3.164975 3.401870 6.037412 7.335880 7.832715 39 H 3.714663 4.612537 7.696865 8.952637 9.313658 11 12 13 14 15 11 C 0.000000 12 C 1.390871 0.000000 13 C 6.214008 5.703881 0.000000 14 C 7.577601 7.091568 1.388992 0.000000 15 C 8.513588 7.856374 2.404967 1.389375 0.000000 16 C 8.288471 7.441189 2.775751 2.406470 1.390161 17 C 7.066306 6.135797 2.409631 2.783949 2.409977 18 C 5.540094 4.500655 7.516741 8.686919 9.044841 19 O 6.832663 5.509527 6.222425 7.118313 7.016963 20 C 4.588228 3.591826 3.278157 4.491600 4.988553 21 N 4.865364 3.836293 4.279716 5.408608 5.852779 22 C 7.450522 6.133341 5.675568 6.381324 6.053205 23 H 3.775400 3.126037 2.624400 3.997474 4.774598 24 H 3.867871 3.399656 5.216549 6.360732 6.891844 25 H 3.392561 3.872583 6.204392 7.329536 8.200458 26 H 2.146873 3.392124 6.947278 8.185625 9.254979 27 H 1.083828 2.144384 6.864749 8.214521 9.207675 28 H 2.161076 1.082722 6.030106 7.406314 8.102731 29 H 5.569766 5.271004 1.085833 2.147825 3.388940 30 H 8.028948 7.704156 2.145400 1.083849 2.149893 31 H 9.557213 8.930979 3.387217 2.146719 1.084001 32 H 9.198327 8.273626 3.859653 3.389230 2.148595 33 H 7.132159 6.052850 3.383069 3.866380 3.399246 34 H 6.358377 5.391004 7.827688 8.909300 9.238540 35 H 6.049206 4.995106 8.406926 9.586041 9.879601 36 H 4.769421 3.915840 7.497947 8.737585 9.254065 37 H 7.454118 6.225871 4.904560 5.511103 5.190778 38 H 7.181673 5.850426 5.439135 6.176039 5.817822 39 H 8.514516 7.182509 6.550250 7.113711 6.617783 16 17 18 19 20 16 C 0.000000 17 C 1.388689 0.000000 18 C 8.318760 7.090148 0.000000 19 O 5.989422 4.892408 3.196852 0.000000 20 C 4.490985 3.281769 4.246658 3.461692 0.000000 21 N 5.322183 4.173717 3.295612 2.920878 1.153849 22 C 4.906637 3.946568 4.544586 1.396404 3.564855 23 H 4.528298 3.382708 5.787098 5.208127 2.073115 24 H 6.422893 5.293824 7.122364 6.687948 4.725592 25 H 8.092682 7.091850 8.321344 8.595932 6.088236 26 H 9.247186 8.174081 7.684474 8.816167 6.228466 27 H 9.038408 7.834898 5.514916 7.249449 5.100881 28 H 7.612063 6.283742 3.449199 4.843674 3.400210 29 H 3.861560 3.393318 7.468445 6.638051 3.357603 30 H 3.390589 3.867774 9.459115 8.080496 5.293994 31 H 2.149458 3.392089 10.040057 7.921853 6.035889 32 H 1.083907 2.143215 8.851283 6.240611 5.294428 33 H 2.160097 1.082731 6.675981 4.211789 3.350322 34 H 8.557917 7.427498 1.093971 3.418316 4.641294 35 H 9.061564 7.805215 1.094431 3.574589 5.130785 36 H 8.648886 7.396782 1.094827 4.077116 4.304569 37 H 4.150051 3.304508 4.897704 2.072957 3.135002 38 H 4.583397 3.529006 5.010210 2.077339 3.585778 39 H 5.414576 4.650061 5.204038 2.044320 4.631946 21 22 23 24 25 21 N 0.000000 22 C 3.388781 0.000000 23 H 3.131341 5.136425 0.000000 24 H 5.592019 6.659195 3.160207 0.000000 25 H 6.884609 8.739156 4.266942 2.477295 0.000000 26 H 6.714140 9.277673 4.848470 4.289041 2.476806 27 H 5.183171 7.997109 4.559305 4.951690 4.288744 28 H 3.316943 5.661538 3.582172 4.283935 4.954978 29 H 4.316197 6.294415 2.396536 5.084859 5.662127 30 H 6.169475 7.397896 4.680448 7.029475 7.690723 31 H 6.854406 6.889851 5.837321 7.874331 9.126935 32 H 6.035030 5.008046 5.476806 7.133352 8.954287 33 H 4.117476 3.167450 3.701273 5.202246 7.261525 34 H 3.551788 4.738228 6.383109 8.034721 9.206652 35 H 4.261614 4.956941 6.560455 7.501523 8.766480 36 H 3.429671 5.348292 5.598163 6.894262 7.788034 37 H 3.039075 1.100154 4.782355 6.756516 8.707537 38 H 3.709786 1.098461 4.764124 5.881966 8.102128 39 H 4.396302 1.094506 6.200570 7.620537 9.771071 26 27 28 29 30 26 H 0.000000 27 H 2.474693 0.000000 28 H 4.296157 2.488355 0.000000 29 H 6.152007 6.147438 5.667293 0.000000 30 H 8.436744 8.601380 8.061793 2.470186 0.000000 31 H 10.220432 10.239709 9.179945 4.283650 2.476173 32 H 10.208311 9.967849 8.398791 4.945454 4.287070 33 H 8.396061 7.928148 6.119834 4.276305 4.950130 34 H 8.480403 6.244556 4.343129 7.800927 9.644802 35 H 8.180572 6.034915 3.965204 8.393132 10.399532 36 H 6.886890 4.598284 2.834623 7.293149 9.431957 37 H 9.202331 7.978064 5.807719 5.563926 6.493804 38 H 8.893375 7.852157 5.538968 6.094700 7.235102 39 H 10.356353 9.046975 6.675165 7.242414 8.131284 31 32 33 34 35 31 H 0.000000 32 H 2.476948 0.000000 33 H 4.297590 2.488873 0.000000 34 H 10.182281 9.061036 7.064161 0.000000 35 H 10.879271 9.526652 7.277016 1.763308 0.000000 36 H 10.273294 9.286709 7.095533 1.765849 1.762401 37 H 6.005358 4.329371 2.759505 4.973551 5.503229 38 H 6.686568 4.672652 2.580247 5.404685 5.353330 39 H 7.347946 5.310039 3.826116 5.277576 5.489781 36 37 38 39 36 H 0.000000 37 H 5.594643 0.000000 38 H 5.718699 1.772116 0.000000 39 H 6.113904 1.770119 1.775163 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882325 0.2198351 0.1473387 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7639021079 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7328140906 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46514303 A.U. after 7 cycles Convg = 0.9479D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14833626D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023223 0.000007109 -0.000001945 2 16 0.000013680 0.000045754 0.000022841 3 7 -0.000000746 -0.000023247 -0.000032208 4 6 -0.000010410 -0.000024734 -0.000032025 5 6 -0.000012087 -0.000031368 -0.000025691 6 13 -0.000111779 -0.000003475 0.000144355 7 8 -0.000042617 0.000009439 0.000065448 8 6 -0.000122981 0.000006641 0.000087323 9 6 -0.000071029 0.000002755 0.000073712 10 6 0.000105843 0.000028448 -0.000077726 11 6 0.000251317 0.000027296 -0.000167871 12 6 0.000192590 0.000031047 -0.000150264 13 6 -0.000001087 0.000022776 0.000030251 14 6 0.000000148 0.000050677 0.000078148 15 6 -0.000009233 0.000028574 0.000063625 16 6 -0.000019671 -0.000029799 0.000004076 17 6 -0.000020683 -0.000056031 -0.000040210 18 6 -0.000107351 -0.000099541 0.000227245 19 8 0.000070314 0.000046504 -0.000042667 20 6 -0.000057860 -0.000003958 -0.000029410 21 7 -0.000163632 0.000018458 -0.000015185 22 6 0.000331064 -0.000010082 -0.000089585 23 1 -0.000000593 -0.000001175 -0.000001274 24 1 -0.000014461 0.000002522 0.000026996 25 1 -0.000012582 0.000006173 0.000016740 26 1 0.000011352 0.000002105 -0.000008608 27 1 0.000024998 0.000000719 -0.000033301 28 1 0.000020331 -0.000005126 -0.000019178 29 1 0.000000556 0.000003932 0.000003063 30 1 0.000001468 0.000008583 0.000008471 31 1 0.000000108 0.000004443 0.000007794 32 1 -0.000002547 -0.000004040 -0.000000226 33 1 0.000001194 -0.000004471 -0.000006794 34 1 -0.000010916 -0.000007396 0.000011109 35 1 -0.000016600 -0.000020857 0.000040034 36 1 -0.000028115 0.000003241 0.000012311 37 1 -0.000203347 -0.000043184 0.000259841 38 1 0.000050650 -0.000292864 -0.000215489 39 1 -0.000058509 0.000304149 -0.000193724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331064 RMS 0.000087314 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000012062 Magnitude of corrector gradient = 0.0006781488 Magnitude of analytic gradient = 0.0009444474 Magnitude of difference = 0.0006523606 Angle between gradients (degrees)= 43.6866 Pt 37 Step number 13 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913983 -1.380975 -0.657094 2 16 0 1.094760 0.005194 -1.504709 3 7 0 -0.449981 -0.168043 -1.190993 4 6 0 -0.883043 -0.580610 0.131517 5 6 0 -2.394063 -0.724063 0.207062 6 13 0 1.305169 2.551630 0.392523 7 8 0 1.791924 1.199096 -0.698599 8 6 0 1.654515 -2.649876 -1.165489 9 6 0 2.188594 -3.760547 -0.527080 10 6 0 2.963768 -3.599735 0.616978 11 6 0 3.214379 -2.327935 1.116522 12 6 0 2.694616 -1.208064 0.476022 13 6 0 -2.958168 -1.619694 1.109323 14 6 0 -4.338959 -1.740334 1.199627 15 6 0 -5.156660 -0.963887 0.387930 16 6 0 -4.591330 -0.070605 -0.514830 17 6 0 -3.211162 0.051136 -0.608404 18 6 0 2.811281 3.188947 1.430391 19 8 0 0.125317 3.610950 -0.250742 20 6 0 -0.426352 0.462784 1.078503 21 7 0 0.076811 1.357005 1.606277 22 6 0 -1.139778 3.404065 -0.804478 23 1 0 -0.415151 -1.518640 0.468987 24 1 0 1.034400 -2.766741 -2.048023 25 1 0 1.998477 -4.751618 -0.922070 26 1 0 3.377550 -4.468586 1.115588 27 1 0 3.821295 -2.202591 2.005630 28 1 0 2.896881 -0.208409 0.839335 29 1 0 -2.318659 -2.231415 1.738492 30 1 0 -4.774394 -2.444167 1.899431 31 1 0 -6.234280 -1.059204 0.456504 32 1 0 -5.227562 0.532642 -1.152133 33 1 0 -2.751920 0.727210 -1.318553 34 1 0 2.489893 3.895087 2.201619 35 1 0 3.540297 3.705278 0.798280 36 1 0 3.338430 2.370322 1.930821 37 1 0 -1.852566 3.019088 -0.058132 38 1 0 -1.115754 2.687179 -1.638180 39 1 0 -1.537318 4.352855 -1.182265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819627 0.000000 3 N 2.710088 1.585767 0.000000 4 C 3.014274 2.632889 1.451477 0.000000 5 C 4.442698 3.953968 2.458286 1.519694 0.000000 6 Al 4.115548 3.182467 3.603429 3.829794 4.944581 7 O 2.583290 1.600391 2.671640 3.318417 4.694811 8 C 1.391366 2.734556 3.254081 3.521830 4.688671 9 C 2.398891 4.041416 4.506544 4.469978 5.546166 10 C 2.765539 4.581513 5.167102 4.914137 6.094578 11 C 2.394468 4.099650 4.839142 4.562044 5.903741 12 C 1.386809 2.820431 3.707974 3.648565 5.118716 13 C 5.187974 5.089170 3.699965 2.518322 1.390843 14 C 6.532675 6.315506 4.828179 3.798576 2.408446 15 C 7.159611 6.603140 5.027841 4.298424 2.778879 16 C 6.637500 5.772108 4.197316 3.798587 2.403355 17 C 5.321694 4.398459 2.830472 2.523237 1.390528 18 C 5.103619 4.658062 5.364408 5.435500 6.625994 19 O 5.318248 3.938747 3.936474 4.328057 5.034798 20 C 3.448031 3.032516 2.355655 1.481222 2.457621 21 N 3.999323 3.541447 3.229241 2.617363 3.520492 22 C 5.678361 4.127445 3.658575 4.101175 4.431465 23 H 2.590729 2.915027 2.140294 1.101231 2.148500 24 H 2.151441 2.825324 3.113056 3.634026 4.583918 25 H 3.382098 4.876826 5.203501 5.177886 6.065521 26 H 3.849386 5.664962 6.202014 5.851274 6.939625 27 H 3.376832 4.962942 5.709779 5.317322 6.637136 28 H 2.140163 2.964424 3.914760 3.863594 5.353481 29 H 4.937342 5.212697 4.041205 2.714502 2.150134 30 H 7.238826 7.213496 5.782042 4.662723 3.389520 31 H 8.230299 7.661209 6.080010 5.382416 3.862875 32 H 7.410038 6.354075 4.828845 4.664969 3.384587 33 H 5.162618 3.918279 2.473191 2.702924 2.135827 34 H 6.028329 5.551084 6.054891 5.974436 7.011978 35 H 5.534707 4.997502 5.906110 6.195106 7.428676 36 H 4.774786 4.736111 5.526398 5.455852 6.738549 37 H 5.822904 4.456778 3.661752 3.732796 3.791401 38 H 5.166403 3.478107 2.965725 3.723497 4.083572 39 H 6.712979 5.092539 4.649828 5.147152 5.332854 6 7 8 9 10 6 Al 0.000000 7 O 1.804668 0.000000 8 C 5.441058 3.879621 0.000000 9 C 6.439696 4.978436 1.387947 0.000000 10 C 6.375000 5.112019 2.406982 1.391266 0.000000 11 C 5.289557 4.214023 2.782876 2.409572 1.389182 12 C 4.009094 2.826483 2.419750 2.788806 2.410892 13 C 6.007478 5.811844 5.245273 5.809495 6.263569 14 C 7.136425 7.059125 6.507132 7.047818 7.558219 15 C 7.356230 7.358115 7.186638 7.912731 8.540580 16 C 6.516756 6.510902 6.788709 7.719015 8.415180 17 C 5.258477 5.133890 5.592908 6.610061 7.277375 18 C 1.936935 3.087264 6.493733 7.246717 6.838940 19 O 1.711140 2.965669 6.509466 7.659794 7.797674 20 C 2.798574 2.936153 4.365107 5.220380 5.311307 21 N 2.099808 2.877326 5.121224 5.932974 5.820868 22 C 2.852582 3.669874 6.677470 7.904851 8.240924 23 H 4.419553 3.690600 2.869620 3.577399 3.971139 24 H 5.857871 4.257070 1.084927 2.152460 3.393902 25 H 7.452936 5.958490 2.143567 1.083690 2.151114 26 H 7.355339 6.158580 3.388195 2.147857 1.083850 27 H 5.615658 4.796111 3.866652 3.392279 2.148423 28 H 3.217298 2.359501 3.394636 3.871232 3.399266 29 H 6.149901 5.882577 4.939061 5.271280 5.570829 30 H 8.011857 7.946047 7.125091 7.490262 7.928378 31 H 8.359755 8.417489 8.209395 8.899972 9.543801 32 H 7.009911 7.065623 7.582320 8.591946 9.343670 33 H 4.766158 4.610156 5.553810 6.721241 7.425485 34 H 2.545835 4.020796 7.407552 8.132977 7.675155 35 H 2.547810 3.402705 6.913794 7.702092 7.329971 36 H 2.556048 3.267614 6.133930 6.704547 6.124388 37 H 3.223802 4.123697 6.757441 7.906601 8.213505 38 H 3.162752 3.398793 6.031748 7.329832 7.826463 39 H 3.715388 4.611289 7.695864 8.952038 9.313471 11 12 13 14 15 11 C 0.000000 12 C 1.390865 0.000000 13 C 6.213051 5.703024 0.000000 14 C 7.576616 7.090705 1.388990 0.000000 15 C 8.512683 7.855566 2.404965 1.389373 0.000000 16 C 8.287698 7.440471 2.775746 2.406460 1.390153 17 C 7.065616 6.135127 2.409619 2.783930 2.409961 18 C 5.540487 4.500905 7.517490 8.687750 9.045487 19 O 6.832428 5.509300 6.222321 7.118256 7.016859 20 C 4.587427 3.590983 3.278377 4.491870 4.988796 21 N 4.864461 3.835357 4.280046 5.409057 5.853214 22 C 7.450151 6.133025 5.675150 6.380912 6.052783 23 H 3.774619 3.125245 2.624343 3.997406 4.774540 24 H 3.867714 3.399499 5.217772 6.361897 6.892994 25 H 3.392421 3.872472 6.205146 7.330247 8.201158 26 H 2.146861 3.392115 6.946765 8.185043 9.254466 27 H 1.083776 2.144339 6.863254 8.212982 9.206249 28 H 2.161024 1.082690 6.028782 7.404997 8.101483 29 H 5.568723 5.270105 1.085830 2.147824 3.388937 30 H 8.027886 7.703257 2.145392 1.083840 2.149881 31 H 9.556278 8.930158 3.387216 2.146721 1.083998 32 H 9.197612 8.272959 3.859648 3.389220 2.148586 33 H 7.131636 6.052317 3.383058 3.866355 3.399216 34 H 6.358327 5.390896 7.828620 8.910398 9.239528 35 H 6.050385 4.995994 8.407265 9.586367 9.879602 36 H 4.769914 3.916093 7.499482 8.739247 9.255485 37 H 7.459518 6.231453 4.909542 5.515089 5.194237 38 H 7.175640 5.844800 5.430692 6.168069 5.810708 39 H 8.514459 7.182131 6.552978 7.116850 6.620641 16 17 18 19 20 16 C 0.000000 17 C 1.388682 0.000000 18 C 8.319087 7.090301 0.000000 19 O 5.989185 4.892064 3.196670 0.000000 20 C 4.491130 3.281810 4.247124 3.461528 0.000000 21 N 5.322471 4.173832 3.296101 2.920812 1.153841 22 C 4.906163 3.946038 4.544423 1.396384 3.564509 23 H 4.528264 3.382698 5.787533 5.207956 2.073084 24 H 6.424069 5.295066 7.122281 6.688167 4.726393 25 H 8.093409 7.092613 8.321496 8.596042 6.088684 26 H 9.246813 8.173810 7.684893 8.816052 6.228118 27 H 9.037164 7.833768 5.515407 7.249050 5.099637 28 H 7.610916 6.282635 3.449450 4.843278 3.398761 29 H 3.861553 3.393305 7.469373 6.638019 3.357844 30 H 3.390570 3.867747 9.460150 8.080523 5.294313 31 H 2.149442 3.392067 10.040787 7.921805 6.036170 32 H 1.083907 2.143212 8.851462 6.240335 5.294547 33 H 2.160072 1.082725 6.675781 4.211254 3.350234 34 H 8.558594 7.427936 1.093946 3.418484 4.641830 35 H 9.061175 7.804724 1.094361 3.573714 5.130945 36 H 8.649880 7.397530 1.094744 4.077067 4.305663 37 H 4.153986 3.310185 4.898574 2.073504 3.140178 38 H 4.576780 3.521349 5.008942 2.078122 3.578208 39 H 5.416590 4.651436 5.204899 2.045119 4.634433 21 22 23 24 25 21 N 0.000000 22 C 3.388552 0.000000 23 H 3.131260 5.136129 0.000000 24 H 5.592510 6.659752 3.161375 0.000000 25 H 6.884810 8.739430 4.267644 2.477287 0.000000 26 H 6.713655 9.277475 4.848180 4.288947 2.476692 27 H 5.181830 7.996471 4.558129 4.951480 4.288547 28 H 3.315346 5.660981 3.580980 4.283776 4.954838 29 H 4.316539 6.294052 2.396463 5.085988 5.662833 30 H 6.170011 7.397525 4.680360 7.030543 7.691358 31 H 6.854918 6.889469 5.837251 7.875407 9.127577 32 H 6.035293 5.007585 5.476777 7.134473 8.954997 33 H 4.117401 3.166832 3.701302 5.203464 7.262301 34 H 3.552360 4.738379 6.383552 8.034792 9.206760 35 H 4.261805 4.956073 6.560741 7.501199 8.766750 36 H 3.430787 5.348348 5.599138 6.894140 7.788227 37 H 3.042248 1.101502 4.789049 6.765357 8.715549 38 H 3.703792 1.099800 4.756040 5.876766 8.096107 39 H 4.399602 1.095885 6.201641 7.619180 9.770413 26 27 28 29 30 26 H 0.000000 27 H 2.474635 0.000000 28 H 4.296099 2.488282 0.000000 29 H 6.151402 6.145831 5.665941 0.000000 30 H 8.436046 8.599739 8.060451 2.470182 0.000000 31 H 10.219860 10.238247 9.178698 4.283650 2.476172 32 H 10.207977 9.966683 8.397718 4.945446 4.287050 33 H 8.395936 7.927237 6.118890 4.276295 4.950097 34 H 8.480474 6.244415 4.342826 7.801967 9.646104 35 H 8.181640 6.036520 3.966436 8.393788 10.400110 36 H 6.887437 4.598944 2.834812 7.294904 9.433886 37 H 9.208528 7.982340 5.812008 5.568921 6.497406 38 H 8.886956 7.846124 5.533873 6.086169 7.227105 39 H 10.356345 9.047170 6.674887 7.245269 8.134803 31 32 33 34 35 31 H 0.000000 32 H 2.476927 0.000000 33 H 4.297549 2.488846 0.000000 34 H 10.183399 9.061611 7.064252 0.000000 35 H 10.879312 9.526020 7.276115 1.763161 0.000000 36 H 10.274825 9.287512 7.095816 1.765859 1.762245 37 H 6.008055 4.332418 2.765900 4.973008 5.503387 38 H 6.679999 4.667465 2.573068 5.404053 5.352725 39 H 7.351012 5.311575 3.826111 5.280025 5.488542 36 37 38 39 36 H 0.000000 37 H 5.596720 0.000000 38 H 5.716460 1.774713 0.000000 39 H 6.115118 1.772566 1.777653 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882283 0.2198462 0.1473391 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7681006954 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7370093061 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46514157 A.U. after 8 cycles Convg = 0.5190D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14833121D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008826 0.000018912 -0.000021188 2 16 0.000014365 0.000034257 0.000015087 3 7 0.000006483 -0.000047815 -0.000036643 4 6 -0.000012216 -0.000027110 -0.000031753 5 6 -0.000010094 -0.000028009 -0.000029499 6 13 -0.000106046 -0.000016132 0.000150341 7 8 -0.000049115 0.000014855 0.000072806 8 6 -0.000114013 -0.000011489 0.000087270 9 6 -0.000089389 0.000007544 0.000039950 10 6 0.000119946 0.000015042 -0.000055781 11 6 0.000242501 0.000044809 -0.000166461 12 6 0.000205386 0.000026449 -0.000115348 13 6 -0.000000698 0.000018808 0.000031366 14 6 -0.000000349 0.000048943 0.000074423 15 6 -0.000010522 0.000024887 0.000065694 16 6 -0.000020340 -0.000025418 0.000003006 17 6 -0.000019511 -0.000054086 -0.000043021 18 6 -0.000142421 -0.000084699 0.000222585 19 8 0.000030926 0.000055074 -0.000081080 20 6 -0.000067207 -0.000016336 -0.000036922 21 7 -0.000157476 0.000038742 -0.000008505 22 6 -0.000251080 -0.000038701 -0.000310071 23 1 0.000000181 -0.000001881 -0.000002251 24 1 -0.000036582 -0.000006348 -0.000000126 25 1 -0.000022392 -0.000011013 0.000004716 26 1 0.000014666 0.000002639 -0.000006645 27 1 0.000048520 0.000009455 -0.000006299 28 1 0.000031387 0.000017389 -0.000015505 29 1 0.000000692 0.000003436 0.000005186 30 1 -0.000000677 0.000006769 0.000014419 31 1 -0.000002395 0.000004671 0.000010674 32 1 -0.000001959 -0.000003760 -0.000000805 33 1 -0.000009198 -0.000012719 -0.000006854 34 1 -0.000020644 -0.000007212 0.000025923 35 1 0.000020031 0.000002241 0.000010574 36 1 -0.000009889 -0.000031847 0.000041875 37 1 0.000281513 0.000232825 -0.000399357 38 1 -0.000062351 0.000304046 0.000416320 39 1 0.000191142 -0.000507217 0.000081902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507217 RMS 0.000110194 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000037011 Magnitude of corrector gradient = 0.0006684946 Magnitude of analytic gradient = 0.0011919277 Magnitude of difference = 0.0010194223 Angle between gradients (degrees)= 58.6810 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0004927635 Current lowest Hessian eigenvalue = 0.0000164795 Pt 37 Step number 14 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913981 -1.380975 -0.657106 2 16 0 1.094762 0.005191 -1.504716 3 7 0 -0.449978 -0.168106 -1.191035 4 6 0 -0.883047 -0.580652 0.131475 5 6 0 -2.394071 -0.724109 0.207016 6 13 0 1.305155 2.551643 0.392525 7 8 0 1.791894 1.199085 -0.698560 8 6 0 1.654200 -2.649918 -1.165312 9 6 0 2.188355 -3.760573 -0.526943 10 6 0 2.963943 -3.599697 0.616884 11 6 0 3.214859 -2.327852 1.116241 12 6 0 2.695001 -1.207996 0.475783 13 6 0 -2.958160 -1.619636 1.109398 14 6 0 -4.338952 -1.740222 1.199795 15 6 0 -5.156676 -0.963822 0.388075 16 6 0 -4.591364 -0.070672 -0.514835 17 6 0 -3.211193 0.051000 -0.608516 18 6 0 2.810964 3.188681 1.431068 19 8 0 0.125381 3.611003 -0.250808 20 6 0 -0.426404 0.462775 1.078463 21 7 0 0.076683 1.357040 1.606250 22 6 0 -1.139586 3.404138 -0.804887 23 1 0 -0.415148 -1.518676 0.468956 24 1 0 1.033525 -2.766842 -2.047508 25 1 0 1.997824 -4.751697 -0.921684 26 1 0 3.377948 -4.468515 1.115371 27 1 0 3.822497 -2.202423 2.004915 28 1 0 2.897798 -0.208252 0.838670 29 1 0 -2.318639 -2.231238 1.738675 30 1 0 -4.774369 -2.443836 1.899846 31 1 0 -6.234300 -1.058993 0.456852 32 1 0 -5.227613 0.532510 -1.152182 33 1 0 -2.751979 0.726885 -1.318865 34 1 0 2.488994 3.894896 2.202041 35 1 0 3.540990 3.704634 0.799720 36 1 0 3.337087 2.369765 1.932323 37 1 0 -1.851021 3.015207 -0.061147 38 1 0 -1.115004 2.691570 -1.640657 39 1 0 -1.538719 4.352495 -1.178467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819620 0.000000 3 N 2.710061 1.585765 0.000000 4 C 3.014257 2.632881 1.451474 0.000000 5 C 4.442690 3.953968 2.458289 1.519697 0.000000 6 Al 4.115565 3.182484 3.603497 3.829837 4.944617 7 O 2.583280 1.600395 2.671654 3.318394 4.694790 8 C 1.391394 2.734551 3.253862 3.521526 4.688339 9 C 2.398898 4.041406 4.506400 4.469779 5.545939 10 C 2.765538 4.581511 5.167131 4.914223 6.094695 11 C 2.394498 4.099673 4.839324 4.562380 5.904132 12 C 1.386850 2.820455 3.708173 3.648909 5.119085 13 C 5.187992 5.089188 3.699988 2.518316 1.390848 14 C 6.532711 6.315544 4.828223 3.798577 2.408455 15 C 7.159652 6.603190 5.027898 4.298438 2.778890 16 C 6.637518 5.772144 4.197358 3.798606 2.403362 17 C 5.321685 4.398469 2.830485 2.523259 1.390531 18 C 5.103607 4.658195 5.364437 5.435304 6.625754 19 O 5.318271 3.938764 3.936588 4.328168 5.034922 20 C 3.448045 3.032514 2.355671 1.481232 2.457606 21 N 3.999396 3.541481 3.229279 2.617382 3.520463 22 C 5.678329 4.127337 3.658633 4.101359 4.431716 23 H 2.590718 2.915027 2.140285 1.101232 2.148507 24 H 2.151523 2.825339 3.112516 3.633269 4.583018 25 H 3.382129 4.876826 5.203229 5.177468 6.064995 26 H 3.849387 5.664966 6.202100 5.851462 6.939877 27 H 3.376917 4.963024 5.710217 5.318088 6.638039 28 H 2.140215 2.964448 3.915216 3.864401 5.354341 29 H 4.937387 5.212725 4.041238 2.714488 2.150141 30 H 7.238902 7.213562 5.782115 4.662722 3.389536 31 H 8.230374 7.661291 6.080098 5.382433 3.862891 32 H 7.410054 6.354115 4.828889 4.664993 3.384594 33 H 5.162575 3.918265 2.473167 2.702970 2.135836 34 H 6.028281 5.551012 6.054626 5.973979 7.011394 35 H 5.534701 4.998033 5.906695 6.195348 7.428998 36 H 4.774770 4.736293 5.526121 5.455048 6.737575 37 H 5.818662 4.452160 3.656918 3.728845 3.788047 38 H 5.169889 3.481118 2.970214 3.728498 4.088615 39 H 6.713094 5.093203 4.649876 5.146047 5.331332 6 7 8 9 10 6 Al 0.000000 7 O 1.804659 0.000000 8 C 5.441041 3.879645 0.000000 9 C 6.439684 4.978438 1.387945 0.000000 10 C 6.375022 5.111986 2.407017 1.391315 0.000000 11 C 5.289632 4.213979 2.782961 2.409659 1.389211 12 C 4.009176 2.826433 2.419835 2.788871 2.410907 13 C 6.007440 5.811792 5.244965 5.809289 6.263746 14 C 7.136367 7.059076 6.506854 7.047637 7.558420 15 C 7.356207 7.358096 7.186373 7.912557 8.540763 16 C 6.516807 6.510916 6.788424 7.718815 8.415311 17 C 5.258584 5.133916 5.592587 6.609831 7.277465 18 C 1.936969 3.087444 6.493730 7.246625 6.838741 19 O 1.711136 2.965652 6.509434 7.659781 7.797725 20 C 2.798603 2.936122 4.364894 5.220245 5.311420 21 N 2.099845 2.877334 5.121115 5.932927 5.821027 22 C 2.852596 3.669760 6.677330 7.904779 8.241001 23 H 4.419591 3.690577 2.869276 3.577170 3.971245 24 H 5.857801 4.257155 1.084979 2.152499 3.393987 25 H 7.452899 5.958523 2.143574 1.083720 2.151204 26 H 7.355379 6.158540 3.388233 2.147909 1.083852 27 H 5.615867 4.796080 3.866795 3.392426 2.148516 28 H 3.217542 2.359385 3.394733 3.871329 3.399333 29 H 6.149793 5.882492 4.938814 5.271137 5.571065 30 H 8.011707 7.945968 7.124898 7.490169 7.928649 31 H 8.359678 8.417463 8.209195 8.899860 9.544027 32 H 7.009999 7.065662 7.582043 8.591744 9.343785 33 H 4.766438 4.610264 5.553448 6.720961 7.425510 34 H 2.545614 4.020800 7.407465 8.132892 7.675104 35 H 2.548363 3.403227 6.913874 7.701880 7.329370 36 H 2.555935 3.267975 6.133895 6.704373 6.124059 37 H 3.222136 4.120125 6.752733 7.902197 8.209785 38 H 3.163950 3.400753 6.035391 7.333668 7.830348 39 H 3.714661 4.611647 7.696018 8.951952 9.313142 11 12 13 14 15 11 C 0.000000 12 C 1.390869 0.000000 13 C 6.213516 5.703433 0.000000 14 C 7.577094 7.091118 1.388992 0.000000 15 C 8.513131 7.855963 2.404968 1.389374 0.000000 16 C 8.288087 7.440830 2.775748 2.406464 1.390159 17 C 7.065966 6.135463 2.409622 2.783937 2.409971 18 C 5.540251 4.500754 7.517059 8.687282 9.045131 19 O 6.832547 5.509413 6.222377 7.118295 7.016931 20 C 4.587790 3.591360 3.278290 4.491765 4.988716 21 N 4.864841 3.835746 4.279922 5.408888 5.853067 22 C 7.450345 6.133185 5.675387 6.381155 6.053037 23 H 3.775010 3.125636 2.624361 3.997430 4.774567 24 H 3.867847 3.399633 5.216866 6.361009 6.892136 25 H 3.392542 3.872569 6.204585 7.329692 8.200630 26 H 2.146867 3.392120 6.947116 8.185430 9.254817 27 H 1.083834 2.144382 6.864321 8.214079 9.207271 28 H 2.161082 1.082728 6.029721 7.405936 8.102374 29 H 5.569233 5.270532 1.085833 2.147825 3.388941 30 H 8.028403 7.703684 2.145397 1.083851 2.149896 31 H 9.556747 8.930564 3.387215 2.146714 1.084002 32 H 9.197976 8.273298 3.859650 3.389222 2.148589 33 H 7.131922 6.052612 3.383066 3.866361 3.399221 34 H 6.358335 5.390910 7.827862 8.909539 9.238716 35 H 6.049581 4.995454 8.407301 9.586449 9.879946 36 H 4.769542 3.915885 7.498178 8.737858 9.254270 37 H 7.456385 6.228167 4.906904 5.513065 5.192478 38 H 7.179332 5.848254 5.435672 6.172746 5.814874 39 H 8.514061 7.181921 6.550992 7.114678 6.618678 16 17 18 19 20 16 C 0.000000 17 C 1.388686 0.000000 18 C 8.318917 7.090227 0.000000 19 O 5.989334 4.892270 3.196782 0.000000 20 C 4.491109 3.281846 4.246816 3.461613 0.000000 21 N 5.322408 4.173854 3.295738 2.920854 1.153848 22 C 4.906446 3.946347 4.544530 1.396402 3.564724 23 H 4.528282 3.382705 5.787285 5.208055 2.073107 24 H 6.423223 5.294201 7.122362 6.688031 4.725835 25 H 8.092893 7.092096 8.321433 8.595979 6.088364 26 H 9.247082 8.174019 7.684647 8.816136 6.228329 27 H 9.038061 7.834586 5.515116 7.249336 5.100466 28 H 7.611731 6.283417 3.449294 4.843549 3.399719 29 H 3.861558 3.393312 7.468800 6.638001 3.357698 30 H 3.390588 3.867765 9.459507 8.080467 5.294134 31 H 2.149464 3.392089 10.040350 7.921817 6.036045 32 H 1.083906 2.143216 8.851392 6.240524 5.294549 33 H 2.160069 1.082725 6.675994 4.211660 3.350408 34 H 8.557956 7.427442 1.093985 3.418147 4.641274 35 H 9.061797 7.805393 1.094416 3.574739 5.131039 36 H 8.648968 7.396791 1.094845 4.076983 4.304597 37 H 4.151862 3.306994 4.898051 2.072947 3.137381 38 H 4.580669 3.525895 5.009574 2.077400 3.582640 39 H 5.415114 4.650256 5.204217 2.044405 4.632591 21 22 23 24 25 21 N 0.000000 22 C 3.388732 0.000000 23 H 3.131306 5.136301 0.000000 24 H 5.592128 6.659393 3.160564 0.000000 25 H 6.884612 8.739258 4.267169 2.477297 0.000000 26 H 6.713896 9.277617 4.848400 4.289035 2.476798 27 H 5.182647 7.996923 4.558982 4.951673 4.288730 28 H 3.316324 5.661370 3.581831 4.283914 4.954966 29 H 4.316345 6.294231 2.396499 5.085180 5.662338 30 H 6.169729 7.397705 4.680403 7.029763 7.690894 31 H 6.854694 6.889676 5.837292 7.874633 9.127118 32 H 6.035259 5.007877 5.476794 7.133666 8.954491 33 H 4.117611 3.167281 3.701300 5.202604 7.261765 34 H 3.551749 4.738043 6.383133 8.034663 9.206653 35 H 4.261820 4.957101 6.560747 7.501606 8.766648 36 H 3.429602 5.348163 5.598276 6.894214 7.788081 37 H 3.040687 1.100254 4.785273 6.760054 8.710852 38 H 3.707222 1.098575 4.760928 5.880134 8.099929 39 H 4.397377 1.094646 6.200570 7.619491 9.770332 26 27 28 29 30 26 H 0.000000 27 H 2.474689 0.000000 28 H 4.296155 2.488356 0.000000 29 H 6.151830 6.146971 5.666894 0.000000 30 H 8.436528 8.600896 8.061394 2.470179 0.000000 31 H 10.220264 10.239291 9.179583 4.283647 2.476171 32 H 10.208219 9.967528 8.398483 4.945452 4.287067 33 H 8.396052 7.927931 6.119592 4.276309 4.950114 34 H 8.480432 6.244548 4.343009 7.801125 9.645065 35 H 8.180867 6.035318 3.965588 8.393537 10.399959 36 H 6.887028 4.598456 2.834647 7.293419 9.432260 37 H 9.205022 7.980043 5.809617 5.566257 6.495584 38 H 8.890958 7.849859 5.537022 6.091195 7.231771 39 H 10.355942 9.046740 6.674724 7.243172 8.132377 31 32 33 34 35 31 H 0.000000 32 H 2.476952 0.000000 33 H 4.297568 2.488841 0.000000 34 H 10.182463 9.061042 7.064054 0.000000 35 H 10.879614 9.526841 7.277146 1.763349 0.000000 36 H 10.273502 9.286752 7.095492 1.765795 1.762453 37 H 6.006710 4.330764 2.762245 4.973088 5.503653 38 H 6.683820 4.670514 2.577445 5.403991 5.353506 39 H 7.348942 5.310454 3.825802 5.278229 5.489662 36 37 38 39 36 H 0.000000 37 H 5.595265 0.000000 38 H 5.717592 1.772375 0.000000 39 H 6.114059 1.770388 1.775338 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882292 0.2198406 0.1473392 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7679252600 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7368364639 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46514292 A.U. after 7 cycles Convg = 0.9914D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14834764D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019574 0.000009111 -0.000004803 2 16 0.000013661 0.000043275 0.000020380 3 7 -0.000000293 -0.000027793 -0.000034039 4 6 -0.000010651 -0.000026525 -0.000033197 5 6 -0.000011625 -0.000032297 -0.000028144 6 13 -0.000108306 -0.000002760 0.000141061 7 8 -0.000043774 0.000008587 0.000065569 8 6 -0.000141805 0.000000555 0.000092742 9 6 -0.000087571 -0.000001059 0.000074952 10 6 0.000115372 0.000027058 -0.000076603 11 6 0.000276589 0.000035425 -0.000172859 12 6 0.000213090 0.000038865 -0.000153276 13 6 -0.000000545 0.000024906 0.000034478 14 6 -0.000000311 0.000054956 0.000086742 15 6 -0.000010869 0.000030927 0.000070788 16 6 -0.000021147 -0.000032437 0.000002942 17 6 -0.000021186 -0.000061247 -0.000046346 18 6 -0.000117408 -0.000113884 0.000263767 19 8 0.000070238 0.000050862 -0.000047832 20 6 -0.000060376 -0.000006897 -0.000033063 21 7 -0.000163452 0.000023483 -0.000015207 22 6 0.000282364 0.000002133 -0.000124191 23 1 -0.000000676 -0.000000417 -0.000000129 24 1 -0.000006333 0.000002222 0.000021661 25 1 -0.000007406 0.000006377 0.000011795 26 1 0.000007147 0.000001584 -0.000005947 27 1 0.000010886 -0.000000926 -0.000028511 28 1 0.000011384 -0.000009149 -0.000013636 29 1 -0.000000017 0.000002581 0.000001525 30 1 0.000001417 0.000005764 0.000003734 31 1 0.000000645 0.000002447 0.000004501 32 1 -0.000001999 -0.000002780 -0.000000163 33 1 0.000000696 -0.000002850 -0.000003824 34 1 -0.000005259 -0.000004263 0.000002423 35 1 -0.000017023 -0.000020898 0.000035083 36 1 -0.000024288 0.000010855 0.000002595 37 1 -0.000163491 -0.000021509 0.000203280 38 1 0.000040262 -0.000238383 -0.000159475 39 1 -0.000037512 0.000224101 -0.000158773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282364 RMS 0.000081691 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000014811 Magnitude of corrector gradient = 0.0007531058 Magnitude of analytic gradient = 0.0008836206 Magnitude of difference = 0.0005071846 Angle between gradients (degrees)= 34.9631 Pt 37 Step number 15 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.914011 -1.380966 -0.657132 2 16 0 1.094761 0.005214 -1.504709 3 7 0 -0.449983 -0.168085 -1.191038 4 6 0 -0.883051 -0.580669 0.131463 5 6 0 -2.394072 -0.724133 0.207017 6 13 0 1.305094 2.551609 0.392604 7 8 0 1.791894 1.199089 -0.698519 8 6 0 1.654193 -2.649916 -1.165299 9 6 0 2.188361 -3.760566 -0.526930 10 6 0 2.963994 -3.599682 0.616857 11 6 0 3.214952 -2.327834 1.116171 12 6 0 2.695084 -1.207983 0.475713 13 6 0 -2.958165 -1.619629 1.109429 14 6 0 -4.338957 -1.740198 1.199832 15 6 0 -5.156672 -0.963810 0.388090 16 6 0 -4.591354 -0.070678 -0.514834 17 6 0 -3.211183 0.050982 -0.608519 18 6 0 2.810937 3.188681 1.431068 19 8 0 0.125375 3.610991 -0.250839 20 6 0 -0.426449 0.462769 1.078443 21 7 0 0.076582 1.357059 1.606240 22 6 0 -1.139578 3.404160 -0.804945 23 1 0 -0.415136 -1.518680 0.468955 24 1 0 1.033745 -2.766826 -2.047624 25 1 0 1.997978 -4.751672 -0.921748 26 1 0 3.377844 -4.468517 1.115440 27 1 0 3.822193 -2.202445 2.005076 28 1 0 2.897574 -0.208287 0.838822 29 1 0 -2.318647 -2.231290 1.738648 30 1 0 -4.774384 -2.443924 1.899754 31 1 0 -6.234293 -1.059062 0.456753 32 1 0 -5.227595 0.532519 -1.152176 33 1 0 -2.751940 0.726941 -1.318782 34 1 0 2.489298 3.894928 2.202102 35 1 0 3.540444 3.704803 0.799308 36 1 0 3.337621 2.369941 1.931853 37 1 0 -1.851090 3.014714 -0.060931 38 1 0 -1.114811 2.691616 -1.641248 39 1 0 -1.538965 4.352995 -1.178120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819629 0.000000 3 N 2.710093 1.585766 0.000000 4 C 3.014285 2.632881 1.451476 0.000000 5 C 4.442720 3.953974 2.458298 1.519695 0.000000 6 Al 4.115565 3.182478 3.603464 3.829797 4.944569 7 O 2.583275 1.600398 2.671657 3.318394 4.694794 8 C 1.391392 2.734570 3.253875 3.521503 4.688319 9 C 2.398899 4.041424 4.506419 4.469765 5.545926 10 C 2.765540 4.581522 5.167164 4.914245 6.094721 11 C 2.394496 4.099675 4.839367 4.562441 5.904199 12 C 1.386844 2.820452 3.708219 3.648984 5.119162 13 C 5.188043 5.089208 3.700014 2.518323 1.390849 14 C 6.532762 6.315560 4.828242 3.798580 2.408454 15 C 7.159684 6.603190 5.027897 4.298429 2.778883 16 C 6.637535 5.772133 4.197344 3.798592 2.403356 17 C 5.321696 4.398455 2.830467 2.523242 1.390529 18 C 5.103599 4.658166 5.364412 5.435303 6.625748 19 O 5.318263 3.938722 3.936550 4.328174 5.034933 20 C 3.448091 3.032510 2.355647 1.481222 2.457572 21 N 3.999473 3.541494 3.229257 2.617375 3.520415 22 C 5.678352 4.127321 3.658626 4.101405 4.431775 23 H 2.590746 2.915028 2.140303 1.101231 2.148512 24 H 2.151498 2.825364 3.112658 3.633430 4.583222 25 H 3.382119 4.876844 5.203297 5.177533 6.065087 26 H 3.849388 5.664973 6.202081 5.851393 6.939788 27 H 3.376882 4.962986 5.710100 5.317885 6.637798 28 H 2.140199 2.964432 3.915110 3.864215 5.354138 29 H 4.937429 5.212741 4.041260 2.714503 2.150141 30 H 7.238934 7.213564 5.782117 4.662729 3.389532 31 H 8.230384 7.661270 6.080074 5.382422 3.862880 32 H 7.410063 6.354094 4.828865 4.664973 3.384587 33 H 5.162572 3.918235 2.473135 2.702924 2.135825 34 H 6.028369 5.551131 6.054819 5.974215 7.011661 35 H 5.534577 4.997682 5.906288 6.195046 7.428645 36 H 4.774811 4.736277 5.526298 5.455418 6.738002 37 H 5.818371 4.451924 3.656563 3.728390 3.787559 38 H 5.169930 3.481036 2.970282 3.728816 4.089002 39 H 6.713626 5.093758 4.650399 5.146481 5.331702 6 7 8 9 10 6 Al 0.000000 7 O 1.804670 0.000000 8 C 5.441029 3.879650 0.000000 9 C 6.439663 4.978434 1.387946 0.000000 10 C 6.375000 5.111970 2.407014 1.391308 0.000000 11 C 5.289620 4.213951 2.782950 2.409645 1.389205 12 C 4.009179 2.826406 2.419823 2.788859 2.410904 13 C 6.007366 5.811790 5.244970 5.809303 6.263801 14 C 7.136284 7.059071 6.506864 7.047657 7.558481 15 C 7.356128 7.358086 7.186365 7.912560 8.540807 16 C 6.516743 6.510906 6.788404 7.718805 8.415336 17 C 5.258530 5.133909 5.592560 6.609813 7.277479 18 C 1.936964 3.087405 6.493719 7.246612 6.838730 19 O 1.711153 2.965632 6.509414 7.659763 7.797721 20 C 2.798548 2.936121 4.364889 5.220250 5.311467 21 N 2.099787 2.877354 5.121146 5.932968 5.821109 22 C 2.852610 3.669767 6.677338 7.904793 8.241033 23 H 4.419533 3.690561 2.869251 3.577155 3.971268 24 H 5.857824 4.257153 1.084952 2.152479 3.393961 25 H 7.452887 5.958511 2.143568 1.083706 2.151180 26 H 7.355336 6.158526 3.388223 2.147893 1.083850 27 H 5.615771 4.796037 3.866746 3.392373 2.148471 28 H 3.217473 2.359376 3.394709 3.871297 3.399300 29 H 6.149753 5.882502 4.938786 5.271114 5.571105 30 H 8.011674 7.945978 7.124856 7.490137 7.928688 31 H 8.359631 8.417457 8.209146 8.899823 9.544049 32 H 7.009929 7.065645 7.582022 8.591735 9.343805 33 H 4.766317 4.610214 5.553442 6.720961 7.425514 34 H 2.545805 4.020886 7.407548 8.132942 7.675123 35 H 2.547951 3.402869 6.913759 7.701867 7.329466 36 H 2.556063 3.267878 6.133942 6.704441 6.124150 37 H 3.222058 4.119993 6.752382 7.901818 8.209425 38 H 3.164190 3.400781 6.035385 7.333710 7.830461 39 H 3.714947 4.612131 7.696569 8.952478 9.313627 11 12 13 14 15 11 C 0.000000 12 C 1.390869 0.000000 13 C 6.213611 5.703531 0.000000 14 C 7.577193 7.091216 1.388992 0.000000 15 C 8.513210 7.856041 2.404966 1.389374 0.000000 16 C 8.288145 7.440889 2.775750 2.406467 1.390159 17 C 7.066012 6.135515 2.409627 2.783943 2.409971 18 C 5.540246 4.500753 7.517036 8.687250 9.045097 19 O 6.832557 5.509427 6.222373 7.118282 7.016913 20 C 4.587885 3.591471 3.278250 4.491717 4.988660 21 N 4.864974 3.835895 4.279858 5.408804 5.852971 22 C 7.450394 6.133236 5.675433 6.381190 6.053061 23 H 3.775071 3.125707 2.624384 3.997452 4.774577 24 H 3.867813 3.399598 5.217124 6.361278 6.892375 25 H 3.392511 3.872542 6.204734 7.329859 8.200768 26 H 2.146872 3.392122 6.947028 8.185345 9.254727 27 H 1.083796 2.144359 6.864044 8.213797 9.207001 28 H 2.161049 1.082702 6.029494 7.405705 8.102152 29 H 5.569337 5.270641 1.085831 2.147824 3.388938 30 H 8.028509 7.703791 2.145397 1.083843 2.149886 31 H 9.556822 8.930639 3.387217 2.146721 1.083999 32 H 9.198022 8.273343 3.859652 3.389228 2.148593 33 H 7.131931 6.052620 3.383065 3.866370 3.399234 34 H 6.358348 5.390962 7.828098 8.909784 9.238984 35 H 6.049715 4.995479 8.407001 9.586106 9.879518 36 H 4.769642 3.915960 7.498665 8.738361 9.254735 37 H 7.456083 6.227910 4.906372 5.512549 5.192027 38 H 7.179491 5.848393 5.436084 6.173155 5.815239 39 H 8.514515 7.182396 6.551278 7.114887 6.618855 16 17 18 19 20 16 C 0.000000 17 C 1.388687 0.000000 18 C 8.318886 7.090204 0.000000 19 O 5.989317 4.892261 3.196779 0.000000 20 C 4.491050 3.281791 4.246835 3.461618 0.000000 21 N 5.322313 4.173774 3.295788 2.920844 1.153848 22 C 4.906468 3.946382 4.544530 1.396395 3.564756 23 H 4.528283 3.382701 5.787266 5.208049 2.073100 24 H 6.423425 5.294382 7.122343 6.688058 4.725965 25 H 8.092996 7.092176 8.321409 8.595981 6.088432 26 H 9.246994 8.173933 7.684640 8.816106 6.228290 27 H 9.037817 7.834359 5.515102 7.249251 5.100291 28 H 7.611529 6.283226 3.449297 4.843483 3.399539 29 H 3.861557 3.393314 7.468823 6.638037 3.357712 30 H 3.390580 3.867762 9.459545 8.080513 5.294143 31 H 2.149449 3.392079 10.040359 7.921835 6.036019 32 H 1.083907 2.143212 8.851347 6.240488 5.294481 33 H 2.160087 1.082728 6.675885 4.211554 3.350281 34 H 8.558236 7.427717 1.093952 3.418430 4.641541 35 H 9.061312 7.804925 1.094387 3.574116 5.130784 36 H 8.649367 7.397154 1.094768 4.077115 4.305095 37 H 4.151472 3.306571 4.898043 2.073168 3.136909 38 H 4.580986 3.526224 5.009760 2.077631 3.583061 39 H 5.415341 4.650599 5.204338 2.044614 4.632885 21 22 23 24 25 21 N 0.000000 22 C 3.388728 0.000000 23 H 3.131306 5.136340 0.000000 24 H 5.592255 6.659478 3.160743 0.000000 25 H 6.884700 8.739307 4.267249 2.477288 0.000000 26 H 6.713908 9.277609 4.848317 4.289000 2.476760 27 H 5.182542 7.996836 4.558745 4.951600 4.288662 28 H 3.316209 5.661302 3.581617 4.283871 4.954920 29 H 4.316352 6.294312 2.396515 5.085389 5.662445 30 H 6.169724 7.397790 4.680417 7.029965 7.690998 31 H 6.854641 6.889728 5.837293 7.874816 9.127208 32 H 6.035149 5.007871 5.476791 7.133854 8.954590 33 H 4.117443 3.167213 3.701279 5.202790 7.261856 34 H 3.552045 4.738346 6.383312 8.034785 9.206711 35 H 4.261617 4.956473 6.560527 7.501369 8.766596 36 H 3.430209 5.348363 5.598628 6.894234 7.788136 37 H 3.040263 1.100670 4.784809 6.759839 8.710516 38 H 3.707646 1.098970 4.761207 5.880138 8.099980 39 H 4.397531 1.095015 6.201000 7.620152 9.770908 26 27 28 29 30 26 H 0.000000 27 H 2.474668 0.000000 28 H 4.296131 2.488319 0.000000 29 H 6.151714 6.146684 5.666674 0.000000 30 H 8.436406 8.600612 8.061178 2.470185 0.000000 31 H 10.220148 10.239020 9.179368 4.283650 2.476172 32 H 10.208135 9.967292 8.398288 4.945451 4.287061 33 H 8.395979 7.927707 6.119388 4.276301 4.950115 34 H 8.480422 6.244468 4.342994 7.801388 9.645389 35 H 8.181048 6.035630 3.965743 8.393360 10.399721 36 H 6.887138 4.598574 2.834717 7.293971 9.432866 37 H 9.204583 7.979553 5.809226 5.565757 6.495126 38 H 8.891051 7.849937 5.537095 6.091627 7.232216 39 H 10.356375 9.047017 6.675045 7.243496 8.132611 31 32 33 34 35 31 H 0.000000 32 H 2.476939 0.000000 33 H 4.297571 2.488860 0.000000 34 H 10.182794 9.061313 7.064229 0.000000 35 H 10.879212 9.526289 7.276542 1.763204 0.000000 36 H 10.274022 9.287103 7.095691 1.765863 1.762286 37 H 6.006340 4.330461 2.761815 4.973436 5.503170 38 H 6.684182 4.670748 2.577620 5.404526 5.352968 39 H 7.349101 5.310622 3.826142 5.278505 5.489150 36 37 38 39 36 H 0.000000 37 H 5.595502 0.000000 38 H 5.717926 1.773105 0.000000 39 H 6.114370 1.771025 1.776112 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882300 0.2198398 0.1473390 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7651893753 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7341001361 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46514319 A.U. after 6 cycles Convg = 0.6147D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14833154D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019052 0.000010667 -0.000008070 2 16 0.000015095 0.000042098 0.000020893 3 7 0.000002387 -0.000032274 -0.000033568 4 6 -0.000011032 -0.000025472 -0.000031877 5 6 -0.000011741 -0.000030128 -0.000026484 6 13 -0.000113776 -0.000007165 0.000148273 7 8 -0.000045988 0.000011367 0.000068706 8 6 -0.000111277 0.000002764 0.000088706 9 6 -0.000072360 0.000007849 0.000061375 10 6 0.000107411 0.000024523 -0.000070630 11 6 0.000236535 0.000030224 -0.000171092 12 6 0.000190007 0.000023352 -0.000137786 13 6 -0.000001216 0.000020913 0.000029082 14 6 0.000000588 0.000049313 0.000073487 15 6 -0.000008778 0.000026438 0.000062317 16 6 -0.000019845 -0.000027731 0.000004404 17 6 -0.000020858 -0.000054154 -0.000039087 18 6 -0.000129243 -0.000086539 0.000212317 19 8 0.000058424 0.000049441 -0.000056350 20 6 -0.000059709 -0.000005048 -0.000030170 21 7 -0.000164379 0.000021813 -0.000014050 22 6 0.000110332 -0.000030793 -0.000167055 23 1 -0.000000229 -0.000001811 -0.000002039 24 1 -0.000027787 -0.000001470 0.000015019 25 1 -0.000018479 -0.000002323 0.000012833 26 1 0.000014331 0.000002221 -0.000008155 27 1 0.000042310 0.000005599 -0.000018935 28 1 0.000028537 0.000008451 -0.000018317 29 1 0.000000979 0.000004094 0.000004634 30 1 0.000000312 0.000008308 0.000013119 31 1 -0.000001502 0.000005179 0.000010185 32 1 -0.000002467 -0.000004333 -0.000000503 33 1 -0.000002313 -0.000007603 -0.000008157 34 1 -0.000018673 -0.000007889 0.000022630 35 1 0.000007383 -0.000005537 0.000021485 36 1 -0.000016578 -0.000022547 0.000034228 37 1 -0.000017191 0.000062665 0.000008605 38 1 0.000006387 -0.000067644 0.000025642 39 1 0.000035351 0.000003182 -0.000095614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236535 RMS 0.000061282 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000177 Magnitude of corrector gradient = 0.0006556583 Magnitude of analytic gradient = 0.0006628678 Magnitude of difference = 0.0000565468 Angle between gradients (degrees)= 4.8759 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0003092244 Current lowest Hessian eigenvalue = 0.0000202954 Pt 37 Step number 16 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.914002 -1.380964 -0.657106 2 16 0 1.094765 0.005207 -1.504700 3 7 0 -0.449981 -0.168084 -1.191022 4 6 0 -0.883055 -0.580639 0.131486 5 6 0 -2.394078 -0.724096 0.207032 6 13 0 1.305128 2.551633 0.392580 7 8 0 1.791882 1.199093 -0.698535 8 6 0 1.654435 -2.649879 -1.165448 9 6 0 2.188548 -3.760545 -0.527060 10 6 0 2.963864 -3.599714 0.616924 11 6 0 3.214577 -2.327899 1.116412 12 6 0 2.694774 -1.208032 0.475933 13 6 0 -2.958174 -1.619687 1.109342 14 6 0 -4.338965 -1.740305 1.199687 15 6 0 -5.156677 -0.963871 0.387989 16 6 0 -4.591357 -0.070631 -0.514823 17 6 0 -3.211189 0.051079 -0.608446 18 6 0 2.811208 3.188892 1.430546 19 8 0 0.125371 3.610993 -0.250803 20 6 0 -0.426417 0.462783 1.078472 21 7 0 0.076671 1.357043 1.606261 22 6 0 -1.139721 3.404093 -0.804555 23 1 0 -0.415155 -1.518658 0.468976 24 1 0 1.034181 -2.766762 -2.047908 25 1 0 1.998328 -4.751631 -0.921999 26 1 0 3.377689 -4.468558 1.115514 27 1 0 3.821653 -2.202534 2.005438 28 1 0 2.897151 -0.208349 0.839151 29 1 0 -2.318658 -2.231379 1.738534 30 1 0 -4.774392 -2.444086 1.899555 31 1 0 -6.234298 -1.059151 0.456619 32 1 0 -5.227594 0.532603 -1.152133 33 1 0 -2.751958 0.727099 -1.318656 34 1 0 2.489727 3.894982 2.201796 35 1 0 3.540348 3.705238 0.798542 36 1 0 3.338256 2.370206 1.931053 37 1 0 -1.851819 3.017350 -0.059239 38 1 0 -1.115551 2.689100 -1.639191 39 1 0 -1.538029 4.352719 -1.180398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819625 0.000000 3 N 2.710085 1.585769 0.000000 4 C 3.014287 2.632886 1.451476 0.000000 5 C 4.442720 3.953976 2.458295 1.519696 0.000000 6 Al 4.115567 3.182485 3.603480 3.829810 4.944588 7 O 2.583279 1.600388 2.671642 3.318384 4.694781 8 C 1.391377 2.734557 3.254002 3.521739 4.688582 9 C 2.398894 4.041414 4.506491 4.469925 5.546113 10 C 2.765540 4.581515 5.167117 4.914189 6.094648 11 C 2.394483 4.099660 4.839219 4.562191 5.903910 12 C 1.386826 2.820441 3.708061 3.648715 5.118878 13 C 5.188008 5.089185 3.699980 2.518321 1.390846 14 C 6.532718 6.315532 4.828205 3.798578 2.408450 15 C 7.159658 6.603174 5.027876 4.298431 2.778884 16 C 6.637538 5.772139 4.197348 3.798595 2.403357 17 C 5.321719 4.398478 2.830493 2.523247 1.390529 18 C 5.103612 4.658079 5.364445 5.435486 6.625969 19 O 5.318264 3.938741 3.936556 4.328146 5.034901 20 C 3.448071 3.032515 2.355664 1.481226 2.457596 21 N 3.999413 3.541477 3.229268 2.617374 3.520451 22 C 5.678358 4.127416 3.658627 4.101237 4.431553 23 H 2.590751 2.915033 2.140294 1.101231 2.148507 24 H 2.151477 2.825342 3.112896 3.633826 4.583688 25 H 3.382111 4.876830 5.203411 5.177776 6.065391 26 H 3.849389 5.664966 6.202036 5.851339 6.939714 27 H 3.376869 4.962973 5.709921 5.317567 6.637420 28 H 2.140186 2.964430 3.914910 3.863852 5.353753 29 H 4.937379 5.212709 4.041218 2.714499 2.150137 30 H 7.238879 7.213528 5.782074 4.662725 3.389528 31 H 8.230356 7.661253 6.080053 5.382424 3.862881 32 H 7.410074 6.354107 4.828878 4.664976 3.384588 33 H 5.162632 3.918293 2.473205 2.702941 2.135830 34 H 6.028299 5.551071 6.054883 5.974364 7.011884 35 H 5.534742 4.997603 5.906244 6.195176 7.428747 36 H 4.774762 4.736125 5.526393 5.455768 6.738442 37 H 5.820998 4.454741 3.659655 3.731006 3.789903 38 H 5.167989 3.479493 2.967716 3.725660 4.085716 39 H 6.713082 5.092901 4.649905 5.146654 5.332150 6 7 8 9 10 6 Al 0.000000 7 O 1.804667 0.000000 8 C 5.441065 3.879625 0.000000 9 C 6.439702 4.978430 1.387946 0.000000 10 C 6.375014 5.111999 2.406998 1.391287 0.000000 11 C 5.289590 4.213997 2.782912 2.409608 1.389194 12 C 4.009133 2.826454 2.419784 2.788831 2.410898 13 C 6.007445 5.811796 5.245200 5.809460 6.263666 14 C 7.136382 7.059079 6.507076 7.047798 7.558329 15 C 7.356203 7.358086 7.186588 7.912714 8.540684 16 C 6.516762 6.510890 6.788649 7.718985 8.415262 17 C 5.258511 5.133885 5.592828 6.610012 7.277438 18 C 1.936944 3.087282 6.493732 7.246696 6.838893 19 O 1.711144 2.965634 6.509465 7.659804 7.797711 20 C 2.798569 2.936112 4.365064 5.220371 5.311395 21 N 2.099804 2.877323 5.121244 5.933025 5.821006 22 C 2.852561 3.669818 6.677435 7.904835 8.240955 23 H 4.419556 3.690565 2.869530 3.577347 3.971203 24 H 5.857877 4.257103 1.084949 2.152475 3.393938 25 H 7.452939 5.958496 2.143569 1.083703 2.151152 26 H 7.355354 6.158558 3.388212 2.147879 1.083851 27 H 5.615720 4.796093 3.866712 3.392340 2.148461 28 H 3.217369 2.359448 3.394677 3.871273 3.399294 29 H 6.149848 5.882516 4.939000 5.271259 5.570942 30 H 8.011788 7.945992 7.125055 7.490264 7.928508 31 H 8.359714 8.417459 8.209363 8.899972 9.543917 32 H 7.009927 7.065621 7.582262 8.591915 9.343746 33 H 4.766256 4.610186 5.553716 6.721174 7.425524 34 H 2.545805 4.020786 7.407513 8.132924 7.675096 35 H 2.547905 3.402813 6.913859 7.702110 7.329915 36 H 2.556057 3.267646 6.133908 6.704495 6.124300 37 H 3.222940 4.122052 6.755368 7.904637 8.211793 38 H 3.163333 3.399724 6.033404 7.331564 7.828210 39 H 3.715066 4.611491 7.696001 8.952054 9.313356 11 12 13 14 15 11 C 0.000000 12 C 1.390867 0.000000 13 C 6.213249 5.703199 0.000000 14 C 7.576820 7.090883 1.388991 0.000000 15 C 8.512877 7.855739 2.404967 1.389373 0.000000 16 C 8.287870 7.440630 2.775747 2.406461 1.390156 17 C 7.065772 6.135278 2.409620 2.783933 2.409965 18 C 5.540431 4.500865 7.517404 8.687650 9.045417 19 O 6.832490 5.509354 6.222399 7.118329 7.016942 20 C 4.587611 3.591171 3.278327 4.491807 4.988735 21 N 4.864689 3.835585 4.279968 5.408947 5.853099 22 C 7.450219 6.133082 5.675221 6.380986 6.052868 23 H 3.774784 3.125410 2.624352 3.997419 4.774556 24 H 3.867771 3.399556 5.217558 6.361697 6.892804 25 H 3.392471 3.872511 6.205024 7.330137 8.201054 26 H 2.146865 3.392118 6.946889 8.185182 9.254596 27 H 1.083801 2.144359 6.863581 8.213317 9.206565 28 H 2.161048 1.082706 6.029072 7.405286 8.101760 29 H 5.568935 5.270285 1.085831 2.147824 3.388938 30 H 8.028103 7.703439 2.145395 1.083844 2.149886 31 H 9.556479 8.930334 3.387217 2.146720 1.084000 32 H 9.197772 8.273108 3.859649 3.389222 2.148590 33 H 7.131768 6.052452 3.383061 3.866358 3.399219 34 H 6.358279 5.390863 7.828451 8.910204 9.239364 35 H 6.050282 4.995928 8.407271 9.586367 9.879645 36 H 4.769814 3.916023 7.499299 8.739046 9.255324 37 H 7.458030 6.229909 4.908331 5.514170 5.193479 38 H 7.177300 5.846364 5.432802 6.170029 5.812431 39 H 8.514297 7.182061 6.552049 7.115827 6.619711 16 17 18 19 20 16 C 0.000000 17 C 1.388684 0.000000 18 C 8.319070 7.090319 0.000000 19 O 5.989289 4.892191 3.196690 0.000000 20 C 4.491085 3.281790 4.247098 3.461599 0.000000 21 N 5.322381 4.173786 3.296095 2.920848 1.153846 22 C 4.906266 3.946155 4.544428 1.396390 3.564533 23 H 4.528279 3.382709 5.787492 5.208030 2.073095 24 H 6.423873 5.294851 7.122309 6.688146 4.726263 25 H 8.093299 7.092488 8.321487 8.596043 6.088627 26 H 9.246916 8.173890 7.684835 8.816096 6.228220 27 H 9.037448 7.834030 5.515340 7.249153 5.099929 28 H 7.611174 6.282886 3.449403 4.843361 3.399088 29 H 3.861555 3.393308 7.469252 6.638077 3.357793 30 H 3.390576 3.867754 9.460008 8.080576 5.294238 31 H 2.149449 3.392074 10.040697 7.921874 6.036098 32 H 1.083907 2.143211 8.851466 6.240442 5.294504 33 H 2.160072 1.082725 6.675878 4.211434 3.350257 34 H 8.558497 7.427886 1.093956 3.418490 4.641739 35 H 9.061277 7.804854 1.094388 3.573804 5.130994 36 H 8.649784 7.397475 1.094776 4.077092 4.305568 37 H 4.153102 3.308819 4.898235 2.073255 3.138784 38 H 4.578378 3.523250 5.009243 2.077834 3.580095 39 H 5.415887 4.650882 5.204554 2.044799 4.633549 21 22 23 24 25 21 N 0.000000 22 C 3.388519 0.000000 23 H 3.131288 5.136181 0.000000 24 H 5.592455 6.659672 3.161178 0.000000 25 H 6.884821 8.739392 4.267531 2.477288 0.000000 26 H 6.713805 9.277516 4.848256 4.288984 2.476737 27 H 5.182164 7.996597 4.558392 4.951562 4.288624 28 H 3.315723 5.661082 3.581244 4.283836 4.954891 29 H 4.316465 6.294104 2.396471 5.085795 5.662726 30 H 6.169879 7.397583 4.680377 7.030371 7.691272 31 H 6.854780 6.889545 5.837271 7.875239 9.127493 32 H 6.035202 5.007691 5.476791 7.134287 8.954889 33 H 4.117416 3.167002 3.701311 5.203242 7.262165 34 H 3.552272 4.738355 6.383456 8.034764 9.206709 35 H 4.261865 4.956173 6.560770 7.501329 8.766797 36 H 3.430733 5.348341 5.599020 6.894153 7.788188 37 H 3.041313 1.100976 4.787315 6.763117 8.713498 38 H 3.705230 1.099280 4.758167 5.878336 8.097844 39 H 4.398500 1.095353 6.201157 7.619439 9.770454 26 27 28 29 30 26 H 0.000000 27 H 2.474658 0.000000 28 H 4.296124 2.488313 0.000000 29 H 6.151545 6.146177 5.666235 0.000000 30 H 8.436211 8.600090 8.060742 2.470182 0.000000 31 H 10.220005 10.238570 9.178974 4.283650 2.476173 32 H 10.208072 9.966950 8.397959 4.945448 4.287058 33 H 8.395988 7.927466 6.119120 4.276301 4.950104 34 H 8.480407 6.244380 4.342824 7.801762 9.645858 35 H 8.181557 6.036348 3.966297 8.393746 10.400063 36 H 6.887333 4.598821 2.834743 7.294679 9.433635 37 H 9.206879 7.981125 5.810762 5.567682 6.496583 38 H 8.888739 7.847763 5.535266 6.088317 7.229069 39 H 10.356178 9.046938 6.674784 7.244301 8.133677 31 32 33 34 35 31 H 0.000000 32 H 2.476937 0.000000 33 H 4.297556 2.488841 0.000000 34 H 10.183207 9.061539 7.064299 0.000000 35 H 10.879340 9.526151 7.276328 1.763215 0.000000 36 H 10.274641 9.287444 7.095852 1.765855 1.762309 37 H 6.007504 4.331772 2.764350 4.973081 5.503130 38 H 6.681570 4.668683 2.574882 5.404199 5.352801 39 H 7.350042 5.311024 3.825945 5.279354 5.488656 36 37 38 39 36 H 0.000000 37 H 5.596153 0.000000 38 H 5.717057 1.773721 0.000000 39 H 6.114707 1.771630 1.776684 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882287 0.2198432 0.1473380 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7667978592 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7357076343 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46514266 A.U. after 7 cycles Convg = 0.4499D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14834898D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013934 0.000014854 -0.000014099 2 16 0.000013094 0.000037677 0.000017889 3 7 0.000003771 -0.000038696 -0.000034477 4 6 -0.000011237 -0.000026476 -0.000031864 5 6 -0.000010723 -0.000029779 -0.000028502 6 13 -0.000107281 -0.000009722 0.000142391 7 8 -0.000046320 0.000010900 0.000069976 8 6 -0.000119976 -0.000006067 0.000084958 9 6 -0.000083697 0.000004139 0.000051411 10 6 0.000115054 0.000019591 -0.000063178 11 6 0.000248806 0.000040201 -0.000163564 12 6 0.000202160 0.000031019 -0.000127120 13 6 -0.000000881 0.000020028 0.000031243 14 6 -0.000000371 0.000049441 0.000077286 15 6 -0.000010642 0.000026472 0.000065942 16 6 -0.000020173 -0.000027435 0.000003096 17 6 -0.000019759 -0.000055573 -0.000043089 18 6 -0.000128830 -0.000091541 0.000230719 19 8 0.000049135 0.000049945 -0.000066463 20 6 -0.000062615 -0.000009641 -0.000033698 21 7 -0.000159521 0.000030462 -0.000012767 22 6 -0.000029140 -0.000021478 -0.000221725 23 1 -0.000000206 -0.000001498 -0.000001606 24 1 -0.000026982 -0.000002771 0.000011616 25 1 -0.000018410 -0.000003784 0.000009371 26 1 0.000013357 0.000002613 -0.000007710 27 1 0.000037561 0.000005720 -0.000019123 28 1 0.000026803 0.000006529 -0.000017210 29 1 0.000000505 0.000003606 0.000004177 30 1 0.000000370 0.000007663 0.000011501 31 1 -0.000001120 0.000004533 0.000009469 32 1 -0.000002357 -0.000003857 -0.000000570 33 1 -0.000005214 -0.000009634 -0.000006622 34 1 -0.000016883 -0.000007072 0.000019811 35 1 0.000005917 -0.000007116 0.000021971 36 1 -0.000016468 -0.000017756 0.000030240 37 1 0.000091328 0.000125990 -0.000146923 38 1 -0.000015922 0.000074289 0.000172452 39 1 0.000092936 -0.000195776 -0.000025210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248806 RMS 0.000069977 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002494 Magnitude of corrector gradient = 0.0006641622 Magnitude of analytic gradient = 0.0007569189 Magnitude of difference = 0.0003673262 Angle between gradients (degrees)= 29.0309 Pt 37 Step number 17 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.914011 -1.380963 -0.657135 2 16 0 1.094763 0.005217 -1.504707 3 7 0 -0.449981 -0.168099 -1.191052 4 6 0 -0.883053 -0.580681 0.131446 5 6 0 -2.394075 -0.724149 0.206996 6 13 0 1.305085 2.551621 0.392603 7 8 0 1.791880 1.199085 -0.698494 8 6 0 1.654099 -2.649923 -1.165248 9 6 0 2.188293 -3.760569 -0.526897 10 6 0 2.964056 -3.599669 0.616818 11 6 0 3.215107 -2.327809 1.116079 12 6 0 2.695207 -1.207961 0.475638 13 6 0 -2.958161 -1.619615 1.109443 14 6 0 -4.338954 -1.740164 1.199881 15 6 0 -5.156677 -0.963786 0.388137 16 6 0 -4.591366 -0.070694 -0.514834 17 6 0 -3.211194 0.050944 -0.608555 18 6 0 2.810837 3.188598 1.431286 19 8 0 0.125389 3.611006 -0.250862 20 6 0 -0.426471 0.462768 1.078430 21 7 0 0.076530 1.357073 1.606233 22 6 0 -1.139532 3.404159 -0.805053 23 1 0 -0.415135 -1.518690 0.468939 24 1 0 1.033429 -2.766855 -2.047445 25 1 0 1.997753 -4.751697 -0.921625 26 1 0 3.378003 -4.468491 1.115346 27 1 0 3.822648 -2.202385 2.004813 28 1 0 2.897921 -0.208225 0.838578 29 1 0 -2.318637 -2.231229 1.738705 30 1 0 -4.774373 -2.443798 1.899907 31 1 0 -6.234301 -1.058974 0.456888 32 1 0 -5.227615 0.532483 -1.152187 33 1 0 -2.751954 0.726836 -1.318888 34 1 0 2.488957 3.894887 2.202213 35 1 0 3.540784 3.704543 0.799817 36 1 0 3.337085 2.369730 1.932458 37 1 0 -1.850352 3.012628 -0.062166 38 1 0 -1.114481 2.693709 -1.642524 39 1 0 -1.539809 4.352940 -1.176079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819626 0.000000 3 N 2.710085 1.585765 0.000000 4 C 3.014279 2.632875 1.451474 0.000000 5 C 4.442717 3.953972 2.458298 1.519697 0.000000 6 Al 4.115575 3.182482 3.603484 3.829813 4.944583 7 O 2.583267 1.600397 2.671656 3.318378 4.694780 8 C 1.391400 2.734567 3.253807 3.521408 4.688216 9 C 2.398900 4.041419 4.506377 4.469706 5.545858 10 C 2.765539 4.581520 5.167176 4.914277 6.094763 11 C 2.394505 4.099681 4.839428 4.562551 5.904327 12 C 1.386857 2.820459 3.708284 3.649095 5.119281 13 C 5.188045 5.089209 3.700019 2.518319 1.390850 14 C 6.532771 6.315570 4.828256 3.798578 2.408456 15 C 7.159697 6.603206 5.027917 4.298432 2.778886 16 C 6.637544 5.772147 4.197360 3.798598 2.403358 17 C 5.321695 4.398459 2.830473 2.523250 1.390531 18 C 5.103595 4.658206 5.364420 5.435244 6.625676 19 O 5.318268 3.938722 3.936578 4.328205 5.034968 20 C 3.448099 3.032508 2.355651 1.481227 2.457567 21 N 3.999501 3.541505 3.229267 2.617382 3.520403 22 C 5.678327 4.127275 3.658621 4.101434 4.431822 23 H 2.590740 2.915024 2.140299 1.101231 2.148515 24 H 2.151531 2.825369 3.112466 3.633157 4.582897 25 H 3.382132 4.876844 5.203206 5.177391 6.064906 26 H 3.849389 5.664974 6.202121 5.851472 6.939891 27 H 3.376921 4.963023 5.710274 5.318181 6.638146 28 H 2.140221 2.964443 3.915284 3.864521 5.354465 29 H 4.937439 5.212745 4.041269 2.714496 2.150143 30 H 7.238962 7.213587 5.782145 4.662728 3.389537 31 H 8.230413 7.661301 6.080109 5.382427 3.862886 32 H 7.410072 6.354112 4.828883 4.664983 3.384590 33 H 5.162554 3.918226 2.473122 2.702935 2.135827 34 H 6.028351 5.551087 6.054706 5.974047 7.011447 35 H 5.534570 4.997885 5.906532 6.195176 7.428815 36 H 4.774811 4.736351 5.526188 5.455101 6.737618 37 H 5.816189 4.449623 3.654100 3.726261 3.785708 38 H 5.171625 3.482491 2.972429 3.731241 4.091434 39 H 6.713852 5.094277 4.650564 5.146025 5.330994 6 7 8 9 10 6 Al 0.000000 7 O 1.804665 0.000000 8 C 5.441027 3.879652 0.000000 9 C 6.439665 4.978429 1.387945 0.000000 10 C 6.375016 5.111954 2.407024 1.391323 0.000000 11 C 5.289654 4.213933 2.782976 2.409672 1.389214 12 C 4.009213 2.826386 2.419849 2.788879 2.410908 13 C 6.007357 5.811763 5.244873 5.809241 6.263860 14 C 7.136265 7.059046 6.506779 7.047606 7.558549 15 C 7.356118 7.358072 7.186287 7.912513 8.540871 16 C 6.516756 6.510906 6.788320 7.718750 8.415385 17 C 5.258562 5.133913 5.592464 6.609747 7.277515 18 C 1.936980 3.087459 6.493717 7.246584 6.838670 19 O 1.711148 2.965625 6.509400 7.659758 7.797739 20 C 2.798562 2.936103 4.364826 5.220215 5.311512 21 N 2.099807 2.877351 5.121117 5.932963 5.821171 22 C 2.852605 3.669725 6.677276 7.904753 8.241041 23 H 4.419550 3.690544 2.869143 3.577086 3.971306 24 H 5.857800 4.257182 1.084978 2.152498 3.393994 25 H 7.452882 5.958521 2.143573 1.083721 2.151213 26 H 7.355360 6.158508 3.388237 2.147912 1.083852 27 H 5.615863 4.796028 3.866805 3.392434 2.148515 28 H 3.217573 2.359330 3.394746 3.871336 3.399329 29 H 6.149716 5.882460 4.938712 5.271077 5.571185 30 H 8.011616 7.945940 7.124810 7.490126 7.928786 31 H 8.359597 8.417441 8.209098 8.899805 9.544133 32 H 7.009954 7.065656 7.581943 8.591681 9.343850 33 H 4.766403 4.610242 5.553324 6.720870 7.425521 34 H 2.545703 4.020866 7.407518 8.132924 7.675126 35 H 2.548215 3.403075 6.913776 7.701773 7.329230 36 H 2.556025 3.268023 6.133933 6.704380 6.124033 37 H 3.221199 4.118216 6.749996 7.899546 8.207436 38 H 3.164843 3.401769 6.037154 7.335574 7.832349 39 H 3.714691 4.612487 7.696834 8.952610 9.313606 11 12 13 14 15 11 C 0.000000 12 C 1.390870 0.000000 13 C 6.213760 5.703660 0.000000 14 C 7.577347 7.091345 1.388992 0.000000 15 C 8.513356 7.856167 2.404967 1.389375 0.000000 16 C 8.288273 7.441005 2.775751 2.406468 1.390161 17 C 7.066128 6.135624 2.409629 2.783945 2.409975 18 C 5.540175 4.500707 7.516903 8.687102 9.044984 19 O 6.832599 5.509466 6.222388 7.118288 7.016927 20 C 4.588010 3.591597 3.278221 4.491679 4.988628 21 N 4.865107 3.836028 4.279816 5.408742 5.852914 22 C 7.450442 6.133274 5.675474 6.381231 6.053107 23 H 3.775198 3.125832 2.624388 3.997459 4.774586 24 H 3.867863 3.399648 5.216790 6.360953 6.892063 25 H 3.392554 3.872577 6.204535 7.329664 8.200586 26 H 2.146872 3.392122 6.947165 8.185496 9.254867 27 H 1.083829 2.144383 6.864451 8.214214 9.207391 28 H 2.161075 1.082723 6.029849 7.406060 8.102488 29 H 5.569499 5.270773 1.085833 2.147825 3.388940 30 H 8.028676 7.703925 2.145400 1.083849 2.149893 31 H 9.556975 8.930770 3.387217 2.146718 1.084002 32 H 9.198144 8.273455 3.859652 3.389228 2.148593 33 H 7.132022 6.052712 3.383068 3.866375 3.399240 34 H 6.358374 5.390979 7.827834 8.909480 9.238685 35 H 6.049409 4.995276 8.407069 9.586195 9.879707 36 H 4.769509 3.915890 7.498156 8.737817 9.254256 37 H 7.454354 6.226131 4.904853 5.511346 5.190995 38 H 7.181286 5.850074 5.438496 6.175412 5.817233 39 H 8.514436 7.182419 6.550324 7.113811 6.617861 16 17 18 19 20 16 C 0.000000 17 C 1.388689 0.000000 18 C 8.318833 7.090182 0.000000 19 O 5.989355 4.892317 3.196824 0.000000 20 C 4.491038 3.281798 4.246743 3.461642 0.000000 21 N 5.322284 4.173774 3.295683 2.920857 1.153849 22 C 4.906525 3.946447 4.544568 1.396402 3.564792 23 H 4.528290 3.382705 5.787191 5.208077 2.073110 24 H 6.423123 5.294074 7.122371 6.688001 4.725767 25 H 8.092821 7.092002 8.321393 8.595957 6.088328 26 H 9.247105 8.174023 7.684564 8.816139 6.228379 27 H 9.038162 7.834674 5.515015 7.249366 5.100612 28 H 7.611837 6.283522 3.449246 4.843588 3.399904 29 H 3.861560 3.393317 7.468637 6.638023 3.357659 30 H 3.390589 3.867771 9.459330 8.080479 5.294073 31 H 2.149459 3.392088 10.040211 7.921823 6.035967 32 H 1.083907 2.143215 8.851327 6.240540 5.294477 33 H 2.160092 1.082730 6.675954 4.211676 3.350333 34 H 8.557988 7.427519 1.093974 3.418278 4.641341 35 H 9.061600 7.805222 1.094429 3.574577 5.130871 36 H 8.649002 7.396855 1.094832 4.077088 4.304674 37 H 4.150295 3.304846 4.897759 2.072972 3.135311 38 H 4.582831 3.528385 5.010124 2.077362 3.585253 39 H 5.414590 4.650030 5.204052 2.044352 4.632037 21 22 23 24 25 21 N 0.000000 22 C 3.388756 0.000000 23 H 3.131323 5.136366 0.000000 24 H 5.592120 6.659333 3.160450 0.000000 25 H 6.884637 8.739230 4.267087 2.477295 0.000000 26 H 6.714007 9.277644 4.848408 4.289037 2.476802 27 H 5.182857 7.996994 4.559074 4.951683 4.288739 28 H 3.316579 5.661437 3.581939 4.283929 4.954973 29 H 4.316281 6.294330 2.396526 5.085093 5.662273 30 H 6.169614 7.397803 4.680433 7.029689 7.690847 31 H 6.854550 6.889754 5.837309 7.874544 9.127059 32 H 6.035129 5.007938 5.476799 7.133568 8.954421 33 H 4.117505 3.167331 3.701275 5.202480 7.261670 34 H 3.551830 4.738185 6.383166 8.034735 9.206686 35 H 4.261687 4.956934 6.560559 7.501515 8.766544 36 H 3.429739 5.348281 5.598290 6.894270 7.788088 37 H 3.039291 1.100201 4.782757 6.757215 8.708118 38 H 3.709383 1.098510 4.763577 5.881772 8.101837 39 H 4.396479 1.094563 6.200566 7.620520 9.771055 26 27 28 29 30 26 H 0.000000 27 H 2.474692 0.000000 28 H 4.296155 2.488352 0.000000 29 H 6.151880 6.147116 5.667032 0.000000 30 H 8.436597 8.601050 8.061532 2.470185 0.000000 31 H 10.220311 10.239418 9.179702 4.283650 2.476172 32 H 10.208237 9.967618 8.398579 4.945453 4.287069 33 H 8.396029 7.927970 6.119647 4.276305 4.950126 34 H 8.480435 6.244551 4.343073 7.801096 9.645014 35 H 8.180742 6.035168 3.965417 8.393314 10.399718 36 H 6.886988 4.598395 2.834658 7.293391 9.432225 37 H 9.202683 7.978201 5.807868 5.564213 6.494014 38 H 8.892996 7.851754 5.538634 6.094072 7.234474 39 H 10.356310 9.046895 6.675067 7.242501 8.131405 31 32 33 34 35 31 H 0.000000 32 H 2.476949 0.000000 33 H 4.297585 2.488867 0.000000 34 H 10.182442 9.061084 7.064124 0.000000 35 H 10.879383 9.526652 7.276963 1.763317 0.000000 36 H 10.273497 9.286796 7.095543 1.765841 1.762412 37 H 6.005528 4.329569 2.759906 4.973469 5.503281 38 H 6.686008 4.672172 2.579659 5.404591 5.353346 39 H 7.348037 5.310026 3.826005 5.277653 5.489718 36 37 38 39 36 H 0.000000 37 H 5.594760 0.000000 38 H 5.718557 1.772215 0.000000 39 H 6.113936 1.770219 1.775253 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882311 0.2198380 0.1473391 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7662159688 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7351275094 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46514244 A.U. after 7 cycles Convg = 0.8683D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14834129D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022030 0.000007942 -0.000003136 2 16 0.000013916 0.000045446 0.000022061 3 7 -0.000000455 -0.000024772 -0.000032757 4 6 -0.000010500 -0.000025141 -0.000032353 5 6 -0.000011858 -0.000031400 -0.000026338 6 13 -0.000110709 -0.000003651 0.000144047 7 8 -0.000043006 0.000009579 0.000065805 8 6 -0.000127025 0.000004767 0.000088045 9 6 -0.000075187 0.000001862 0.000072871 10 6 0.000108186 0.000027854 -0.000076887 11 6 0.000256905 0.000029551 -0.000168253 12 6 0.000197415 0.000033092 -0.000149850 13 6 -0.000000925 0.000023138 0.000031259 14 6 0.000000025 0.000051566 0.000080020 15 6 -0.000009624 0.000029076 0.000065324 16 6 -0.000019984 -0.000030165 0.000003873 17 6 -0.000020709 -0.000057022 -0.000041622 18 6 -0.000109074 -0.000102680 0.000235029 19 8 0.000068999 0.000047726 -0.000044766 20 6 -0.000058731 -0.000005260 -0.000030463 21 7 -0.000163259 0.000020420 -0.000014700 22 6 0.000309960 -0.000008178 -0.000101218 23 1 -0.000000564 -0.000001112 -0.000001050 24 1 -0.000013045 0.000002327 0.000025628 25 1 -0.000011692 0.000006069 0.000015546 26 1 0.000010577 0.000002016 -0.000007972 27 1 0.000022191 0.000000447 -0.000032379 28 1 0.000018548 -0.000005906 -0.000018140 29 1 0.000000426 0.000003666 0.000002758 30 1 0.000001467 0.000008031 0.000007534 31 1 0.000000226 0.000004045 0.000007168 32 1 -0.000002424 -0.000003755 -0.000000231 33 1 0.000000903 -0.000004288 -0.000006200 34 1 -0.000009718 -0.000006842 0.000009298 35 1 -0.000016954 -0.000021088 0.000039535 36 1 -0.000027713 0.000005197 0.000010078 37 1 -0.000186137 -0.000032910 0.000235940 38 1 0.000046239 -0.000270853 -0.000191881 39 1 -0.000048722 0.000271205 -0.000181625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309960 RMS 0.000084033 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000011490 Magnitude of corrector gradient = 0.0006932674 Magnitude of analytic gradient = 0.0009089555 Magnitude of difference = 0.0005897424 Angle between gradients (degrees)= 40.4520 Pt 37 Step number 18 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913977 -1.380980 -0.657095 2 16 0 1.094758 0.005189 -1.504713 3 7 0 -0.449983 -0.168034 -1.190985 4 6 0 -0.883039 -0.580606 0.131524 5 6 0 -2.394060 -0.724059 0.207068 6 13 0 1.305184 2.551629 0.392502 7 8 0 1.791936 1.199090 -0.698613 8 6 0 1.654521 -2.649884 -1.165503 9 6 0 2.188595 -3.760553 -0.527086 10 6 0 2.963748 -3.599738 0.616994 11 6 0 3.214347 -2.327935 1.116551 12 6 0 2.694592 -1.208066 0.476042 13 6 0 -2.958167 -1.619694 1.109325 14 6 0 -4.338959 -1.740338 1.199622 15 6 0 -5.156658 -0.963889 0.387924 16 6 0 -4.591325 -0.070604 -0.514832 17 6 0 -3.211157 0.051137 -0.608403 18 6 0 2.811288 3.188951 1.430388 19 8 0 0.125308 3.610941 -0.250736 20 6 0 -0.426337 0.462786 1.078509 21 7 0 0.076844 1.357003 1.606276 22 6 0 -1.139794 3.404085 -0.804467 23 1 0 -0.415146 -1.518638 0.468989 24 1 0 1.034421 -2.766751 -2.048053 25 1 0 1.998486 -4.751625 -0.922087 26 1 0 3.377527 -4.468588 1.115610 27 1 0 3.821251 -2.202589 2.005672 28 1 0 2.896855 -0.208406 0.839352 29 1 0 -2.318661 -2.231414 1.738497 30 1 0 -4.774396 -2.444172 1.899425 31 1 0 -6.234278 -1.059207 0.456496 32 1 0 -5.227555 0.532643 -1.152138 33 1 0 -2.751910 0.727207 -1.318555 34 1 0 2.489878 3.895096 2.201605 35 1 0 3.540333 3.705273 0.798295 36 1 0 3.338415 2.370324 1.930849 37 1 0 -1.852241 3.018046 -0.058600 38 1 0 -1.115650 2.688214 -1.638808 39 1 0 -1.537792 4.352918 -1.181133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819627 0.000000 3 N 2.710090 1.585766 0.000000 4 C 3.014270 2.632890 1.451476 0.000000 5 C 4.442692 3.953966 2.458282 1.519694 0.000000 6 Al 4.115544 3.182462 3.603416 3.829794 4.944585 7 O 2.583289 1.600392 2.671640 3.318424 4.694819 8 C 1.391371 2.734559 3.254100 3.521846 4.688684 9 C 2.398893 4.041417 4.506557 4.469985 5.546170 10 C 2.765540 4.581514 5.167102 4.914124 6.094561 11 C 2.394475 4.099653 4.839134 4.562019 5.903711 12 C 1.386816 2.820434 3.707964 3.648540 5.118690 13 C 5.187969 5.089169 3.699964 2.518324 1.390844 14 C 6.532668 6.315503 4.828176 3.798578 2.408448 15 C 7.159603 6.603135 5.027835 4.298426 2.778880 16 C 6.637491 5.772100 4.197307 3.798587 2.403356 17 C 5.321685 4.398452 2.830463 2.523237 1.390528 18 C 5.103629 4.658072 5.364405 5.435500 6.625995 19 O 5.318246 3.938748 3.936454 4.328042 5.034781 20 C 3.448024 3.032517 2.355653 1.481224 2.457630 21 N 3.999308 3.541441 3.229235 2.617365 3.520507 22 C 5.678387 4.127476 3.658588 4.101190 4.431473 23 H 2.590721 2.915023 2.140294 1.101231 2.148501 24 H 2.151452 2.825334 3.113094 3.634067 4.583955 25 H 3.382102 4.876829 5.203520 5.177904 6.065537 26 H 3.849387 5.664963 6.202014 5.851261 6.939608 27 H 3.376842 4.962948 5.709770 5.317293 6.637101 28 H 2.140171 2.964425 3.914744 3.863567 5.353453 29 H 4.937340 5.212699 4.041208 2.714506 2.150135 30 H 7.238820 7.213494 5.782040 4.662726 3.389523 31 H 8.230291 7.661204 6.080004 5.382418 3.862876 32 H 7.410027 6.354066 4.828835 4.664968 3.384588 33 H 5.162605 3.918267 2.473175 2.702921 2.135826 34 H 6.028333 5.551083 6.054871 5.974421 7.011962 35 H 5.534723 4.997530 5.906129 6.195123 7.428697 36 H 4.774804 4.736132 5.526397 5.455843 6.738538 37 H 5.821858 4.455710 3.660563 3.731728 3.790447 38 H 5.167276 3.478866 2.966784 3.724697 4.084752 39 H 6.713190 5.092914 4.649992 5.146982 5.332541 6 7 8 9 10 6 Al 0.000000 7 O 1.804667 0.000000 8 C 5.441062 3.879622 0.000000 9 C 6.439697 4.978436 1.387947 0.000000 10 C 6.374994 5.112017 2.406989 1.391274 0.000000 11 C 5.289546 4.214022 2.782891 2.409586 1.389187 12 C 4.009082 2.826482 2.419763 2.788815 2.410894 13 C 6.007490 5.811856 5.245286 5.809499 6.263549 14 C 7.136440 7.059137 6.507142 7.047819 7.558198 15 C 7.356242 7.358125 7.186645 7.912731 8.540560 16 C 6.516762 6.510908 6.788714 7.719014 8.415162 17 C 5.258479 5.133895 5.592915 6.610061 7.277358 18 C 1.936940 3.087276 6.493747 7.246728 6.838944 19 O 1.711141 2.965682 6.509471 7.659794 7.797666 20 C 2.798577 2.936161 4.365120 5.220383 5.311288 21 N 2.099809 2.877324 5.121227 5.932968 5.820840 22 C 2.852601 3.669911 6.677505 7.904881 8.240943 23 H 4.419554 3.690603 2.869635 3.577404 3.971123 24 H 5.857883 4.257079 1.084932 2.152464 3.393913 25 H 7.452942 5.958491 2.143567 1.083693 2.151127 26 H 7.355334 6.158577 3.388202 2.147865 1.083850 27 H 5.615648 4.796113 3.866671 3.392298 2.148433 28 H 3.217279 2.359497 3.394650 3.871244 3.399272 29 H 6.149915 5.882591 4.939079 5.271288 5.570810 30 H 8.011875 7.946061 7.125102 7.490264 7.928357 31 H 8.359768 8.417499 8.209402 8.899971 9.543780 32 H 7.009914 7.065628 7.582323 8.591944 9.343653 33 H 4.766157 4.610157 5.553809 6.721235 7.425466 34 H 2.545831 4.020800 7.407563 8.132988 7.675160 35 H 2.547833 3.402730 6.913812 7.702103 7.329973 36 H 2.556054 3.267637 6.133952 6.704564 6.124396 37 H 3.223410 4.122893 6.756333 7.905519 8.212505 38 H 3.163117 3.399340 6.032674 7.330795 7.827418 39 H 3.715304 4.611567 7.696125 8.952215 9.313531 11 12 13 14 15 11 C 0.000000 12 C 1.390865 0.000000 13 C 6.213018 5.702997 0.000000 14 C 7.576583 7.090679 1.388991 0.000000 15 C 8.512652 7.855540 2.404966 1.389373 0.000000 16 C 8.287670 7.440446 2.775747 2.406461 1.390155 17 C 7.065590 6.135102 2.409620 2.783932 2.409963 18 C 5.540486 4.500906 7.517497 8.687761 9.045495 19 O 6.832414 5.509288 6.222308 7.118244 7.016845 20 C 4.587391 3.590948 3.278390 4.491886 4.988813 21 N 4.864414 3.835311 4.280068 5.409086 5.853244 22 C 7.450162 6.133038 5.675159 6.380918 6.052784 23 H 3.774589 3.125216 2.624347 3.997409 4.774542 24 H 3.867733 3.399518 5.217809 6.361928 6.893022 25 H 3.392439 3.872485 6.205162 7.330260 8.201168 26 H 2.146863 3.392116 6.946744 8.185021 9.254445 27 H 1.083780 2.144343 6.863215 8.212942 9.206212 28 H 2.161029 1.082693 6.028756 7.404972 8.101457 29 H 5.568690 5.270079 1.085830 2.147824 3.388937 30 H 8.027853 7.703231 2.145393 1.083841 2.149882 31 H 9.556247 8.930132 3.387216 2.146721 1.083998 32 H 9.197585 8.272934 3.859649 3.389221 2.148587 33 H 7.131610 6.052292 3.383059 3.866357 3.399219 34 H 6.358326 5.390894 7.828612 8.910393 9.239517 35 H 6.050384 4.996000 8.407289 9.586396 9.879632 36 H 4.769917 3.916100 7.499473 8.739240 9.255477 37 H 7.458607 6.230534 4.908742 5.514445 5.193684 38 H 7.176534 5.845642 5.431867 6.169156 5.811648 39 H 8.514457 7.182189 6.552538 7.116341 6.620164 16 17 18 19 20 16 C 0.000000 17 C 1.388683 0.000000 18 C 8.319091 7.090303 0.000000 19 O 5.989169 4.892047 3.196678 0.000000 20 C 4.491144 3.281821 4.247118 3.461514 0.000000 21 N 5.322497 4.173852 3.296081 2.920801 1.153843 22 C 4.906161 3.946041 4.544438 1.396384 3.564528 23 H 4.528264 3.382697 5.787535 5.207943 2.073085 24 H 6.424095 5.295094 7.122303 6.688183 4.726428 25 H 8.093419 7.092623 8.321511 8.596047 6.088698 26 H 9.246794 8.173793 7.684895 8.816043 6.228098 27 H 9.037131 7.833737 5.515404 7.249035 5.099594 28 H 7.610890 6.282608 3.449447 4.843261 3.398720 29 H 3.861554 3.393306 7.469382 6.638007 3.357855 30 H 3.390572 3.867749 9.460163 8.080512 5.294330 31 H 2.149444 3.392069 10.040796 7.921791 6.036186 32 H 1.083907 2.143212 8.851464 6.240319 5.294560 33 H 2.160074 1.082725 6.675781 4.211240 3.350243 34 H 8.558577 7.427917 1.093947 3.418466 4.641810 35 H 9.061203 7.804750 1.094365 3.573760 5.130955 36 H 8.649871 7.397521 1.094748 4.077071 4.305640 37 H 4.153370 3.309302 4.898449 2.073437 3.139358 38 H 4.577632 3.522366 5.009146 2.078014 3.579315 39 H 5.416232 4.651181 5.204744 2.045011 4.634052 21 22 23 24 25 21 N 0.000000 22 C 3.388574 0.000000 23 H 3.131260 5.136146 0.000000 24 H 5.592533 6.659800 3.161413 0.000000 25 H 6.884815 8.739465 4.267660 2.477286 0.000000 26 H 6.713626 9.277492 4.848164 4.288958 2.476706 27 H 5.181775 7.996477 4.558097 4.951504 4.288570 28 H 3.315289 5.660986 3.580954 4.283795 4.954854 29 H 4.316557 6.294064 2.396470 5.086030 5.662855 30 H 6.170041 7.397531 4.680365 7.030576 7.691372 31 H 6.854949 6.889468 5.837253 7.875434 9.127587 32 H 6.035319 5.007578 5.476776 7.134494 8.955003 33 H 4.117418 3.166841 3.701296 5.203481 7.262303 34 H 3.552331 4.738362 6.383544 8.034809 9.206775 35 H 4.261802 4.956122 6.560754 7.501226 8.766763 36 H 3.430745 5.348362 5.599132 6.894170 7.788248 37 H 3.041751 1.101329 4.788015 6.764216 8.714442 38 H 3.704691 1.099626 4.757217 5.877664 8.097082 39 H 4.399114 1.095703 6.201484 7.619549 9.770623 26 27 28 29 30 26 H 0.000000 27 H 2.474642 0.000000 28 H 4.296104 2.488288 0.000000 29 H 6.151381 6.145789 5.665918 0.000000 30 H 8.436023 8.599698 8.060428 2.470182 0.000000 31 H 10.219839 10.238209 9.178672 4.283650 2.476172 32 H 10.207959 9.966651 8.397691 4.945447 4.287052 33 H 8.395918 7.927208 6.118863 4.276296 4.950100 34 H 8.480478 6.244414 4.342821 7.801964 9.646103 35 H 8.181637 6.036514 3.966438 8.393809 10.400138 36 H 6.887442 4.598941 2.834817 7.294895 9.433879 37 H 9.207547 7.981526 5.811215 5.568117 6.496820 38 H 8.887928 7.846985 5.534607 6.087378 7.228202 39 H 10.356368 9.047085 6.674888 7.244821 8.134241 31 32 33 34 35 31 H 0.000000 32 H 2.476929 0.000000 33 H 4.297553 2.488848 0.000000 34 H 10.183389 9.061592 7.064233 0.000000 35 H 10.879343 9.526050 7.276143 1.763170 0.000000 36 H 10.274816 9.287503 7.095810 1.765858 1.762253 37 H 6.007624 4.331950 2.764929 4.973102 5.503309 38 H 6.680855 4.668094 2.573997 5.404180 5.352761 39 H 7.350503 5.311280 3.826062 5.279644 5.488619 36 37 38 39 36 H 0.000000 37 H 5.596460 0.000000 38 H 5.716834 1.774377 0.000000 39 H 6.114941 1.772242 1.777332 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882277 0.2198465 0.1473392 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7688032614 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7377121198 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46514154 A.U. after 8 cycles Convg = 0.4163D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14833534D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010879 0.000017181 -0.000018680 2 16 0.000014693 0.000035939 0.000016080 3 7 0.000005739 -0.000044618 -0.000036054 4 6 -0.000011935 -0.000026804 -0.000031813 5 6 -0.000010348 -0.000028451 -0.000029030 6 13 -0.000107725 -0.000014033 0.000149902 7 8 -0.000048520 0.000014133 0.000071982 8 6 -0.000114200 -0.000008791 0.000087815 9 6 -0.000086497 0.000007512 0.000044560 10 6 0.000117695 0.000016967 -0.000058882 11 6 0.000242164 0.000042072 -0.000167826 12 6 0.000202969 0.000025997 -0.000120217 13 6 -0.000000680 0.000019480 0.000031033 14 6 -0.000000059 0.000049307 0.000074627 15 6 -0.000010169 0.000025434 0.000065377 16 6 -0.000020324 -0.000025943 0.000003297 17 6 -0.000019764 -0.000054351 -0.000042428 18 6 -0.000140626 -0.000085511 0.000222207 19 8 0.000036782 0.000054202 -0.000076027 20 6 -0.000065815 -0.000014174 -0.000035755 21 7 -0.000159014 0.000035401 -0.000009545 22 6 -0.000175440 -0.000037376 -0.000280568 23 1 0.000000064 -0.000001766 -0.000002193 24 1 -0.000034536 -0.000005344 0.000002727 25 1 -0.000021415 -0.000009263 0.000006174 26 1 0.000014355 0.000002575 -0.000006962 27 1 0.000046853 0.000008658 -0.000008550 28 1 0.000030588 0.000015540 -0.000015811 29 1 0.000000725 0.000003551 0.000005005 30 1 -0.000000490 0.000006976 0.000014013 31 1 -0.000002218 0.000004717 0.000010467 32 1 -0.000002036 -0.000003857 -0.000000702 33 1 -0.000007721 -0.000011531 -0.000007019 34 1 -0.000020158 -0.000007240 0.000025003 35 1 0.000017705 0.000000792 0.000012456 36 1 -0.000010963 -0.000030025 0.000040213 37 1 0.000219013 0.000197827 -0.000313924 38 1 -0.000048251 0.000225521 0.000335054 39 1 0.000158679 -0.000400704 0.000043992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400704 RMS 0.000094477 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000025151 Magnitude of corrector gradient = 0.0006658954 Magnitude of analytic gradient = 0.0010219281 Magnitude of difference = 0.0008039152 Angle between gradients (degrees)= 51.8094 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0003643573 Current lowest Hessian eigenvalue = 0.0000200505 Pt 37 Step number 19 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913978 -1.380978 -0.657105 2 16 0 1.094760 0.005189 -1.504716 3 7 0 -0.449980 -0.168085 -1.191020 4 6 0 -0.883044 -0.580640 0.131489 5 6 0 -2.394067 -0.724097 0.207030 6 13 0 1.305168 2.551641 0.392511 7 8 0 1.791907 1.199083 -0.698574 8 6 0 1.654280 -2.649914 -1.165368 9 6 0 2.188414 -3.760571 -0.526984 10 6 0 2.963891 -3.599707 0.616916 11 6 0 3.214727 -2.327869 1.116330 12 6 0 2.694896 -1.208011 0.475856 13 6 0 -2.958162 -1.619652 1.109381 14 6 0 -4.338955 -1.740253 1.199752 15 6 0 -5.156673 -0.963840 0.388038 16 6 0 -4.591355 -0.070657 -0.514836 17 6 0 -3.211184 0.051030 -0.608491 18 6 0 2.811045 3.188748 1.430908 19 8 0 0.125360 3.610987 -0.250790 20 6 0 -0.426384 0.462780 1.078476 21 7 0 0.076731 1.357034 1.606255 22 6 0 -1.139645 3.404137 -0.804779 23 1 0 -0.415146 -1.518666 0.468965 24 1 0 1.033733 -2.766829 -2.047650 25 1 0 1.997978 -4.751686 -0.921789 26 1 0 3.377850 -4.468531 1.115433 27 1 0 3.822209 -2.202455 2.005106 28 1 0 2.897585 -0.208279 0.838825 29 1 0 -2.318645 -2.231277 1.738638 30 1 0 -4.774377 -2.443911 1.899754 31 1 0 -6.234296 -1.059039 0.456774 32 1 0 -5.227599 0.532540 -1.152174 33 1 0 -2.751960 0.726950 -1.318802 34 1 0 2.489176 3.894950 2.201927 35 1 0 3.540892 3.704768 0.799412 36 1 0 3.337360 2.369887 1.932029 37 1 0 -1.850995 3.014934 -0.060984 38 1 0 -1.115067 2.691718 -1.640772 39 1 0 -1.538926 4.352624 -1.178078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819621 0.000000 3 N 2.710069 1.585765 0.000000 4 C 3.014259 2.632883 1.451474 0.000000 5 C 4.442688 3.953966 2.458285 1.519696 0.000000 6 Al 4.115561 3.182478 3.603475 3.829829 4.944614 7 O 2.583280 1.600394 2.671649 3.318401 4.694797 8 C 1.391392 2.734555 3.253927 3.521611 4.688428 9 C 2.398898 4.041409 4.506442 4.469833 5.545997 10 C 2.765539 4.581512 5.167125 4.914196 6.094658 11 C 2.394498 4.099671 4.839278 4.562286 5.904023 12 C 1.386849 2.820453 3.708121 3.648813 5.118983 13 C 5.187985 5.089183 3.699982 2.518319 1.390848 14 C 6.532700 6.315534 4.828211 3.798579 2.408455 15 C 7.159639 6.603177 5.027882 4.298437 2.778890 16 C 6.637510 5.772133 4.197344 3.798603 2.403361 17 C 5.321682 4.398463 2.830477 2.523255 1.390531 18 C 5.103618 4.658173 5.364431 5.435354 6.625816 19 O 5.318267 3.938762 3.936552 4.328136 5.034886 20 C 3.448041 3.032516 2.355666 1.481232 2.457616 21 N 3.999373 3.541470 3.229266 2.617381 3.520481 22 C 5.678358 4.127388 3.658633 4.101328 4.431665 23 H 2.590716 2.915024 2.140287 1.101232 2.148507 24 H 2.151518 2.825347 3.112666 3.633470 4.583247 25 H 3.382127 4.876829 5.203304 5.177577 6.065127 26 H 3.849388 5.664967 6.202083 5.851415 6.939813 27 H 3.376912 4.963016 5.710121 5.317907 6.637825 28 H 2.140213 2.964445 3.915110 3.864212 5.354141 29 H 4.937377 5.212721 4.041233 2.714494 2.150140 30 H 7.238885 7.213548 5.782099 4.662725 3.389535 31 H 8.230355 7.661272 6.080077 5.382432 3.862890 32 H 7.410045 6.354101 4.828874 4.664988 3.384593 33 H 5.162575 3.918259 2.473161 2.702958 2.135834 34 H 6.028294 5.551022 6.054666 5.974068 7.011510 35 H 5.534718 4.997945 5.906596 6.195325 7.428964 36 H 4.774790 4.736272 5.526182 5.455214 6.737776 37 H 5.818455 4.452010 3.656697 3.728555 3.787758 38 H 5.170065 3.481276 2.970369 3.728682 4.088766 39 H 6.713282 5.093446 4.650031 5.146090 5.331312 6 7 8 9 10 6 Al 0.000000 7 O 1.804660 0.000000 8 C 5.441051 3.879640 0.000000 9 C 6.439691 4.978436 1.387945 0.000000 10 C 6.375015 5.111990 2.407016 1.391313 0.000000 11 C 5.289609 4.213987 2.782957 2.409655 1.389210 12 C 4.009149 2.826442 2.419830 2.788867 2.410906 13 C 6.007460 5.811809 5.245049 5.809344 6.263694 14 C 7.136393 7.059094 6.506930 7.047684 7.558361 15 C 7.356222 7.358106 7.186445 7.912602 8.540711 16 C 6.516801 6.510916 6.788498 7.718865 8.415272 17 C 5.258564 5.133913 5.592669 6.609887 7.277435 18 C 1.936967 3.087410 6.493745 7.246658 6.838791 19 O 1.711138 2.965666 6.509449 7.659788 7.797710 20 C 2.798600 2.936131 4.364958 5.220285 5.311385 21 N 2.099837 2.877328 5.121151 5.932942 5.820977 22 C 2.852606 3.669815 6.677393 7.904821 8.240999 23 H 4.419585 3.690581 2.869370 3.577230 3.971211 24 H 5.857832 4.257146 1.084975 2.152495 3.393982 25 H 7.452916 5.958518 2.143573 1.083718 2.151199 26 H 7.355368 6.158545 3.388231 2.147906 1.083852 27 H 5.615817 4.796089 3.866787 3.392417 2.148510 28 H 3.217476 2.359404 3.394728 3.871323 3.399327 29 H 6.149828 5.882517 4.938891 5.271183 5.571001 30 H 8.011753 7.945993 7.124958 7.490201 7.928577 31 H 8.359705 8.417475 8.209254 8.899893 9.543966 32 H 7.009983 7.065656 7.582113 8.591793 9.343749 33 H 4.766379 4.610241 5.553530 6.721020 7.425491 34 H 2.545651 4.020795 7.407494 8.132922 7.675122 35 H 2.548280 3.403141 6.913873 7.701936 7.329501 36 H 2.555965 3.267917 6.133924 6.704427 6.124137 37 H 3.222058 4.120021 6.752563 7.901990 8.209516 38 H 3.164079 3.400911 6.035588 7.333863 7.830523 39 H 3.714722 4.611854 7.696250 8.952147 9.313267 11 12 13 14 15 11 C 0.000000 12 C 1.390869 0.000000 13 C 6.213388 5.703321 0.000000 14 C 7.576963 7.091006 1.388992 0.000000 15 C 8.513009 7.855855 2.404968 1.389374 0.000000 16 C 8.287981 7.440732 2.775749 2.406464 1.390159 17 C 7.065869 6.135371 2.409623 2.783937 2.409970 18 C 5.540305 4.500789 7.517170 8.687403 9.045225 19 O 6.832512 5.509380 6.222360 7.118283 7.016909 20 C 4.587685 3.591251 3.278319 4.491800 4.988745 21 N 4.864726 3.835629 4.279967 5.408947 5.853120 22 C 7.450310 6.133159 5.675339 6.381103 6.052978 23 H 3.774900 3.125526 2.624360 3.997427 4.774563 24 H 3.867841 3.399626 5.217096 6.361231 6.892349 25 H 3.392535 3.872562 6.204725 7.329828 8.200759 26 H 2.146868 3.392120 6.947028 8.185333 9.254730 27 H 1.083829 2.144379 6.864067 8.213819 9.207029 28 H 2.161076 1.082725 6.029507 7.405722 8.102169 29 H 5.569094 5.270416 1.085833 2.147825 3.388940 30 H 8.028263 7.703569 2.145397 1.083850 2.149894 31 H 9.556620 8.930455 3.387216 2.146715 1.084002 32 H 9.197876 8.273205 3.859650 3.389223 2.148590 33 H 7.131840 6.052529 3.383065 3.866362 3.399223 34 H 6.358336 5.390905 7.828026 8.909727 9.238887 35 H 6.049755 4.995577 8.407332 9.586475 9.879917 36 H 4.769624 3.915936 7.498451 8.738151 9.254525 37 H 7.456082 6.227887 4.906624 5.512821 5.192279 38 H 7.179484 5.848403 5.435830 6.172875 5.814959 39 H 8.514137 7.182020 6.550937 7.114590 6.618580 16 17 18 19 20 16 C 0.000000 17 C 1.388686 0.000000 18 C 8.318964 7.090251 0.000000 19 O 5.989292 4.892215 3.196764 0.000000 20 C 4.491122 3.281845 4.246888 3.461586 0.000000 21 N 5.322438 4.173863 3.295815 2.920836 1.153848 22 C 4.906379 3.946281 4.544518 1.396399 3.564684 23 H 4.528279 3.382704 5.787347 5.208026 2.073104 24 H 6.423432 5.294415 7.122366 6.688078 4.725991 25 H 8.093018 7.092221 8.321463 8.596001 6.088452 26 H 9.247015 8.173966 7.684706 8.816114 6.228274 27 H 9.037850 7.834393 5.515181 7.249267 5.100262 28 H 7.611541 6.283234 3.449325 4.843479 3.399489 29 H 3.861558 3.393312 7.468941 6.637999 3.357739 30 H 3.390586 3.867764 9.459667 8.080474 5.294185 31 H 2.149461 3.392087 10.040460 7.921807 6.036082 32 H 1.083906 2.143215 8.851415 6.240473 5.294556 33 H 2.160072 1.082726 6.675955 4.211567 3.350377 34 H 8.558081 7.427535 1.093980 3.418198 4.641381 35 H 9.061706 7.805288 1.094413 3.574574 5.131047 36 H 8.649157 7.396943 1.094834 4.077005 4.304809 37 H 4.151677 3.306751 4.898017 2.072990 3.137096 38 H 4.580723 3.525981 5.009652 2.077442 3.582842 39 H 5.415037 4.650224 5.204197 2.044441 4.632567 21 22 23 24 25 21 N 0.000000 22 C 3.388700 0.000000 23 H 3.131298 5.136275 0.000000 24 H 5.592238 6.659514 3.160777 0.000000 25 H 6.884668 8.739326 4.267291 2.477294 0.000000 26 H 6.713829 9.277601 4.848344 4.289029 2.476792 27 H 5.182437 7.996833 4.558780 4.951662 4.288719 28 H 3.316078 5.661291 3.581634 4.283908 4.954957 29 H 4.316402 6.294196 2.396496 5.085395 5.662470 30 H 6.169811 7.397665 4.680399 7.029966 7.691015 31 H 6.854763 6.889625 5.837287 7.874829 9.127234 32 H 6.035282 5.007806 5.476791 7.133862 8.954612 33 H 4.117579 3.167193 3.701297 5.202805 7.261885 34 H 3.551863 4.738092 6.383219 8.034707 9.206693 35 H 4.261838 4.956938 6.560769 7.501545 8.766683 36 H 3.429825 5.348211 5.598455 6.894229 7.788133 37 H 3.040468 1.100331 4.784980 6.759976 8.710680 38 H 3.707418 1.098649 4.761115 5.880359 8.100138 39 H 4.397320 1.094717 6.200620 7.619799 9.770559 26 27 28 29 30 26 H 0.000000 27 H 2.474686 0.000000 28 H 4.296151 2.488349 0.000000 29 H 6.151727 6.146700 5.666678 0.000000 30 H 8.436412 8.600621 8.061180 2.470180 0.000000 31 H 10.220167 10.239044 9.179380 4.283648 2.476171 32 H 10.208158 9.967328 8.398304 4.945452 4.287066 33 H 8.396016 7.927766 6.119425 4.276307 4.950114 34 H 8.480450 6.244523 4.342964 7.801310 9.645293 35 H 8.181031 6.035572 3.965770 8.393625 10.400034 36 H 6.887120 4.598557 2.834684 7.293730 9.432601 37 H 9.204728 7.979669 5.809283 5.565973 6.495356 38 H 8.891126 7.849972 5.537126 6.091378 7.231912 39 H 10.356044 9.046740 6.674756 7.243131 8.132286 31 32 33 34 35 31 H 0.000000 32 H 2.476950 0.000000 33 H 4.297568 2.488845 0.000000 34 H 10.182659 9.061148 7.064082 0.000000 35 H 10.879594 9.526707 7.276965 1.763328 0.000000 36 H 10.273778 9.286908 7.095559 1.765809 1.762428 37 H 6.006552 4.330638 2.762012 4.973156 5.503508 38 H 6.683890 4.670513 2.577479 5.404134 5.353385 39 H 7.348833 5.310369 3.825803 5.278211 5.489512 36 37 38 39 36 H 0.000000 37 H 5.595285 0.000000 38 H 5.717743 1.772509 0.000000 39 H 6.114097 1.770509 1.775486 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882285 0.2198420 0.1473391 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7685138971 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7374248098 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46514237 A.U. after 7 cycles Convg = 0.8090D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14834972D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019394 0.000009563 -0.000005681 2 16 0.000013777 0.000043111 0.000020384 3 7 0.000000194 -0.000028566 -0.000033983 4 6 -0.000010619 -0.000026366 -0.000033045 5 6 -0.000011505 -0.000031891 -0.000028004 6 13 -0.000108787 -0.000003161 0.000141387 7 8 -0.000044053 0.000008933 0.000066150 8 6 -0.000137422 0.000000450 0.000091423 9 6 -0.000085658 -0.000000006 0.000072068 10 6 0.000114363 0.000026289 -0.000075219 11 6 0.000270900 0.000035214 -0.000171520 12 6 0.000209923 0.000037187 -0.000150103 13 6 -0.000000571 0.000024187 0.000033715 14 6 -0.000000170 0.000054044 0.000084905 15 6 -0.000010645 0.000030280 0.000069709 16 6 -0.000020871 -0.000031561 0.000003123 17 6 -0.000021045 -0.000060081 -0.000045429 18 6 -0.000118608 -0.000110074 0.000256850 19 8 0.000067927 0.000050324 -0.000049791 20 6 -0.000060432 -0.000006624 -0.000032509 21 7 -0.000163236 0.000023491 -0.000014883 22 6 0.000249980 -0.000002902 -0.000132858 23 1 -0.000000595 -0.000000625 -0.000000430 24 1 -0.000009640 0.000001646 0.000020880 25 1 -0.000009219 0.000005084 0.000011962 26 1 0.000008293 0.000001748 -0.000006415 27 1 0.000015497 0.000000061 -0.000027705 28 1 0.000014073 -0.000006865 -0.000014575 29 1 0.000000141 0.000002833 0.000001985 30 1 0.000001300 0.000006264 0.000005133 31 1 0.000000379 0.000002898 0.000005429 32 1 -0.000002111 -0.000002999 -0.000000234 33 1 0.000000110 -0.000003742 -0.000004463 34 1 -0.000007249 -0.000004839 0.000005506 35 1 -0.000013912 -0.000019043 0.000033679 36 1 -0.000023564 0.000006409 0.000007104 37 1 -0.000137068 -0.000005426 0.000166965 38 1 0.000034482 -0.000206674 -0.000124796 39 1 -0.000023755 0.000181427 -0.000146715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270900 RMS 0.000076448 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000009662 Magnitude of corrector gradient = 0.0007346540 Magnitude of analytic gradient = 0.0008269110 Magnitude of difference = 0.0004165135 Angle between gradients (degrees)= 30.2064 Pt 37 Step number 20 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.914003 -1.380971 -0.657127 2 16 0 1.094759 0.005208 -1.504711 3 7 0 -0.449984 -0.168067 -1.191023 4 6 0 -0.883047 -0.580654 0.131478 5 6 0 -2.394068 -0.724117 0.207029 6 13 0 1.305118 2.551614 0.392574 7 8 0 1.791908 1.199085 -0.698541 8 6 0 1.654265 -2.649913 -1.165351 9 6 0 2.188411 -3.760566 -0.526969 10 6 0 2.963936 -3.599695 0.616891 11 6 0 3.214815 -2.327854 1.116264 12 6 0 2.694974 -1.208000 0.475790 13 6 0 -2.958165 -1.619643 1.109408 14 6 0 -4.338958 -1.740229 1.199788 15 6 0 -5.156669 -0.963827 0.388055 16 6 0 -4.591346 -0.070662 -0.514835 17 6 0 -3.211175 0.051014 -0.608495 18 6 0 2.811013 3.188739 1.430928 19 8 0 0.125356 3.610975 -0.250819 20 6 0 -0.426422 0.462775 1.078460 21 7 0 0.076647 1.357050 1.606247 22 6 0 -1.139636 3.404153 -0.804835 23 1 0 -0.415135 -1.518669 0.468962 24 1 0 1.033892 -2.766818 -2.047732 25 1 0 1.998087 -4.751667 -0.921831 26 1 0 3.377771 -4.468532 1.115484 27 1 0 3.821985 -2.202470 2.005220 28 1 0 2.897422 -0.208306 0.838934 29 1 0 -2.318650 -2.231315 1.738620 30 1 0 -4.774388 -2.443975 1.899687 31 1 0 -6.234290 -1.059090 0.456701 32 1 0 -5.227584 0.532546 -1.152170 33 1 0 -2.751927 0.726991 -1.318739 34 1 0 2.489402 3.894967 2.201994 35 1 0 3.540451 3.704896 0.799110 36 1 0 3.337770 2.370018 1.931675 37 1 0 -1.851022 3.014422 -0.060861 38 1 0 -1.114886 2.691846 -1.641331 39 1 0 -1.539170 4.353041 -1.177700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819629 0.000000 3 N 2.710095 1.585767 0.000000 4 C 3.014282 2.632882 1.451476 0.000000 5 C 4.442713 3.953971 2.458293 1.519695 0.000000 6 Al 4.115560 3.182472 3.603446 3.829796 4.944574 7 O 2.583276 1.600397 2.671652 3.318402 4.694801 8 C 1.391391 2.734571 3.253933 3.521584 4.688402 9 C 2.398898 4.041424 4.506456 4.469816 5.545980 10 C 2.765541 4.581522 5.167153 4.914216 6.094682 11 C 2.394497 4.099674 4.839318 4.562344 5.904087 12 C 1.386844 2.820451 3.708165 3.648883 5.119055 13 C 5.188027 5.089199 3.700004 2.518324 1.390849 14 C 6.532742 6.315548 4.828228 3.798581 2.408454 15 C 7.159665 6.603176 5.027882 4.298429 2.778883 16 C 6.637524 5.772123 4.197332 3.798591 2.403356 17 C 5.321691 4.398451 2.830461 2.523241 1.390529 18 C 5.103612 4.658152 5.364408 5.435345 6.625801 19 O 5.318259 3.938724 3.936516 4.328139 5.034893 20 C 3.448079 3.032513 2.355646 1.481224 2.457587 21 N 3.999437 3.541482 3.229248 2.617375 3.520440 22 C 5.678375 4.127369 3.658622 4.101366 4.431713 23 H 2.590737 2.915024 2.140302 1.101231 2.148511 24 H 2.151499 2.825367 3.112771 3.633583 4.583392 25 H 3.382119 4.876844 5.203355 5.177620 6.065188 26 H 3.849389 5.664972 6.202071 5.851362 6.939745 27 H 3.376885 4.962985 5.710034 5.317756 6.637645 28 H 2.140200 2.964432 3.915032 3.864077 5.353992 29 H 4.937412 5.212733 4.041251 2.714505 2.150140 30 H 7.238912 7.213550 5.782103 4.662731 3.389532 31 H 8.230364 7.661255 6.080058 5.382422 3.862880 32 H 7.410052 6.354084 4.828854 4.664972 3.384588 33 H 5.162571 3.918233 2.473132 2.702920 2.135824 34 H 6.028365 5.551119 6.054817 5.974248 7.011712 35 H 5.534619 4.997669 5.906271 6.195079 7.428677 36 H 4.774822 4.736262 5.526319 5.455499 6.738104 37 H 5.818112 4.451708 3.656284 3.728075 3.787260 38 H 5.170171 3.481267 2.970518 3.729056 4.089199 39 H 6.713739 5.093935 4.650475 5.146434 5.331591 6 7 8 9 10 6 Al 0.000000 7 O 1.804669 0.000000 8 C 5.441040 3.879645 0.000000 9 C 6.439673 4.978433 1.387946 0.000000 10 C 6.374998 5.111976 2.407013 1.391307 0.000000 11 C 5.289601 4.213962 2.782949 2.409644 1.389205 12 C 4.009154 2.826418 2.419821 2.788858 2.410903 13 C 6.007396 5.811807 5.245044 5.809348 6.263741 14 C 7.136322 7.059088 6.506929 7.047694 7.558415 15 C 7.356155 7.358097 7.186430 7.912598 8.540749 16 C 6.516748 6.510909 6.788473 7.718850 8.415294 17 C 5.258520 5.133908 5.592638 6.609866 7.277448 18 C 1.936964 3.087383 6.493735 7.246643 6.838777 19 O 1.711151 2.965648 6.509428 7.659770 7.797706 20 C 2.798556 2.936132 4.364948 5.220284 5.311425 21 N 2.099792 2.877346 5.121171 5.932972 5.821047 22 C 2.852618 3.669819 6.677392 7.904828 8.241025 23 H 4.419537 3.690568 2.869339 3.577210 3.971231 24 H 5.857847 4.257146 1.084954 2.152480 3.393961 25 H 7.452904 5.958509 2.143569 1.083707 2.151180 26 H 7.355334 6.158533 3.388223 2.147893 1.083850 27 H 5.615743 4.796052 3.866748 3.392375 2.148474 28 H 3.217426 2.359394 3.394709 3.871297 3.399301 29 H 6.149791 5.882523 4.938858 5.271157 5.571037 30 H 8.011721 7.946000 7.124917 7.490170 7.928614 31 H 8.359662 8.417469 8.209206 8.899858 9.543987 32 H 7.009925 7.065643 7.582088 8.591779 9.343767 33 H 4.766282 4.610201 5.553515 6.721012 7.425494 34 H 2.545806 4.020868 7.407559 8.132959 7.675134 35 H 2.547950 3.402859 6.913783 7.701923 7.329571 36 H 2.556069 3.267844 6.133960 6.704477 6.124204 37 H 3.221958 4.119833 6.752157 7.901566 8.209124 38 H 3.164309 3.400976 6.035656 7.333976 7.830699 39 H 3.714953 4.612278 7.696723 8.952593 9.313674 11 12 13 14 15 11 C 0.000000 12 C 1.390868 0.000000 13 C 6.213476 5.703411 0.000000 14 C 7.577055 7.091095 1.388992 0.000000 15 C 8.513083 7.855928 2.404967 1.389374 0.000000 16 C 8.288036 7.440788 2.775750 2.406467 1.390159 17 C 7.065915 6.135420 2.409627 2.783942 2.409971 18 C 5.540295 4.500785 7.517135 8.687360 9.045183 19 O 6.832523 5.509394 6.222354 7.118268 7.016891 20 C 4.587772 3.591353 3.278284 4.491757 4.988695 21 N 4.864843 3.835759 4.279910 5.408873 5.853038 22 C 7.450353 6.133203 5.675376 6.381131 6.052998 23 H 3.774959 3.125594 2.624379 3.997447 4.774572 24 H 3.867814 3.399598 5.217284 6.361429 6.892523 25 H 3.392511 3.872541 6.204832 7.329950 8.200857 26 H 2.146872 3.392122 6.946962 8.185270 9.254662 27 H 1.083799 2.144361 6.863862 8.213609 9.206828 28 H 2.161049 1.082704 6.029339 7.405552 8.102005 29 H 5.569190 5.270515 1.085831 2.147825 3.388938 30 H 8.028362 7.703666 2.145398 1.083844 2.149886 31 H 9.556692 8.930525 3.387217 2.146721 1.083999 32 H 9.197922 8.273250 3.859652 3.389228 2.148593 33 H 7.131852 6.052540 3.383064 3.866370 3.399234 34 H 6.358344 5.390947 7.828196 8.909902 9.239083 35 H 6.049851 4.995589 8.407081 9.586188 9.879566 36 H 4.769697 3.915992 7.498821 8.738532 9.254878 37 H 7.455752 6.227593 4.906104 5.512328 5.191848 38 H 7.179695 5.848592 5.436284 6.173320 5.815355 39 H 8.514517 7.182421 6.551134 7.114716 6.618683 16 17 18 19 20 16 C 0.000000 17 C 1.388686 0.000000 18 C 8.318931 7.090226 0.000000 19 O 5.989277 4.892207 3.196766 0.000000 20 C 4.491072 3.281800 4.246893 3.461590 0.000000 21 N 5.322359 4.173797 3.295843 2.920830 1.153848 22 C 4.906398 3.946309 4.544521 1.396393 3.564712 23 H 4.528280 3.382700 5.787323 5.208020 2.073098 24 H 6.423576 5.294542 7.122352 6.688092 4.726083 25 H 8.093089 7.092273 8.321441 8.595998 6.088499 26 H 9.246947 8.173898 7.684694 8.816089 6.228246 27 H 9.037667 7.834222 5.515162 7.249202 5.100136 28 H 7.611392 6.283093 3.449324 4.843431 3.399362 29 H 3.861557 3.393314 7.468942 6.638026 3.357746 30 H 3.390580 3.867762 9.459678 8.080506 5.294187 31 H 2.149450 3.392079 10.040452 7.921817 6.036057 32 H 1.083907 2.143212 8.851372 6.240442 5.294499 33 H 2.160087 1.082728 6.675864 4.211481 3.350275 34 H 8.558293 7.427746 1.093953 3.418429 4.641584 35 H 9.061314 7.804912 1.094391 3.574080 5.130835 36 H 8.649463 7.397224 1.094772 4.077115 4.305194 37 H 4.151290 3.306313 4.897999 2.073169 3.136628 38 H 4.581072 3.526354 5.009826 2.077624 3.583295 39 H 5.415193 4.650486 5.204290 2.044607 4.632778 21 22 23 24 25 21 N 0.000000 22 C 3.388700 0.000000 23 H 3.131298 5.136306 0.000000 24 H 5.592331 6.659571 3.160902 0.000000 25 H 6.884732 8.739359 4.267344 2.477287 0.000000 26 H 6.713842 9.277594 4.848279 4.289001 2.476761 27 H 5.182367 7.996769 4.558603 4.951603 4.288664 28 H 3.316004 5.661243 3.581475 4.283873 4.954920 29 H 4.316402 6.294262 2.396511 5.085544 5.662543 30 H 6.169800 7.397733 4.680411 7.030111 7.691087 31 H 6.854714 6.889666 5.837288 7.874959 9.127294 32 H 6.035191 5.007802 5.476789 7.133997 8.954679 33 H 4.117443 3.167139 3.701278 5.202937 7.261946 34 H 3.552088 4.738337 6.383353 8.034803 9.206735 35 H 4.261665 4.956441 6.560586 7.501361 8.766641 36 H 3.430297 5.348373 5.598724 6.894245 7.788174 37 H 3.040072 1.100663 4.784496 6.759669 8.710285 38 H 3.707855 1.098962 4.761452 5.880427 8.100258 39 H 4.397407 1.095009 6.200962 7.620367 9.771047 26 27 28 29 30 26 H 0.000000 27 H 2.474670 0.000000 28 H 4.296131 2.488319 0.000000 29 H 6.151637 6.146487 5.666516 0.000000 30 H 8.436320 8.600412 8.061022 2.470185 0.000000 31 H 10.220078 10.238842 9.179221 4.283651 2.476172 32 H 10.208093 9.967152 8.398159 4.945451 4.287061 33 H 8.395957 7.927595 6.119271 4.276300 4.950115 34 H 8.480438 6.244457 4.342955 7.801500 9.645528 35 H 8.181166 6.035805 3.965882 8.393470 10.399828 36 H 6.887200 4.598643 2.834738 7.294149 9.433062 37 H 9.204274 7.979202 5.808901 5.565479 6.494914 38 H 8.891288 7.850119 5.537257 6.091849 7.232387 39 H 10.356406 9.046971 6.675032 7.243359 8.132427 31 32 33 34 35 31 H 0.000000 32 H 2.476939 0.000000 33 H 4.297572 2.488862 0.000000 34 H 10.182904 9.061355 7.064217 0.000000 35 H 10.879263 9.526265 7.276484 1.763211 0.000000 36 H 10.274174 9.287179 7.095712 1.765863 1.762295 37 H 6.006197 4.330339 2.761562 4.973445 5.503116 38 H 6.684277 4.670775 2.577717 5.404585 5.352960 39 H 7.348917 5.310483 3.826082 5.278405 5.489119 36 37 38 39 36 H 0.000000 37 H 5.595447 0.000000 38 H 5.718050 1.773087 0.000000 39 H 6.114339 1.771012 1.776102 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882294 0.2198413 0.1473391 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7664628155 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7353733712 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46514254 A.U. after 6 cycles Convg = 0.4987D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14833636D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018685 0.000010942 -0.000008222 2 16 0.000015008 0.000042169 0.000020604 3 7 0.000002413 -0.000032133 -0.000033578 4 6 -0.000011006 -0.000025446 -0.000031964 5 6 -0.000011612 -0.000030122 -0.000026629 6 13 -0.000113211 -0.000007064 0.000147672 7 8 -0.000045816 0.000011316 0.000068767 8 6 -0.000112880 0.000002275 0.000088082 9 6 -0.000073340 0.000007131 0.000061148 10 6 0.000107943 0.000024394 -0.000070401 11 6 0.000238607 0.000030929 -0.000170086 12 6 0.000191299 0.000024597 -0.000137571 13 6 -0.000001131 0.000020995 0.000029343 14 6 0.000000516 0.000049464 0.000074150 15 6 -0.000008959 0.000026664 0.000062815 16 6 -0.000019883 -0.000027744 0.000004332 17 6 -0.000020695 -0.000054333 -0.000039519 18 6 -0.000127522 -0.000087706 0.000215041 19 8 0.000058232 0.000049309 -0.000056330 20 6 -0.000059786 -0.000005710 -0.000030523 21 7 -0.000163860 0.000022560 -0.000013671 22 6 0.000113454 -0.000029377 -0.000166658 23 1 -0.000000244 -0.000001743 -0.000001962 24 1 -0.000026847 -0.000001329 0.000015610 25 1 -0.000018124 -0.000001831 0.000012830 26 1 0.000014081 0.000002260 -0.000008166 27 1 0.000040766 0.000005263 -0.000020122 28 1 0.000027905 0.000007353 -0.000018390 29 1 0.000000895 0.000004060 0.000004510 30 1 0.000000418 0.000008322 0.000012695 31 1 -0.000001342 0.000005111 0.000010002 32 1 -0.000002460 -0.000004266 -0.000000488 33 1 -0.000002315 -0.000007585 -0.000007958 34 1 -0.000018049 -0.000007879 0.000021578 35 1 0.000005510 -0.000006854 0.000023156 36 1 -0.000017582 -0.000020294 0.000032340 37 1 -0.000020615 0.000061466 0.000012594 38 1 0.000007386 -0.000071582 0.000022071 39 1 0.000034161 0.000006419 -0.000097105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238607 RMS 0.000061496 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000261 Magnitude of corrector gradient = 0.0006577377 Magnitude of analytic gradient = 0.0006651861 Magnitude of difference = 0.0000514833 Angle between gradients (degrees)= 4.4137 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0002191634 Current lowest Hessian eigenvalue = 0.0000204226 Pt 37 Step number 21 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913991 -1.380972 -0.657103 2 16 0 1.094761 0.005199 -1.504706 3 7 0 -0.449983 -0.168062 -1.191006 4 6 0 -0.883049 -0.580625 0.131502 5 6 0 -2.394071 -0.724081 0.207046 6 13 0 1.305154 2.551634 0.392543 7 8 0 1.791904 1.199089 -0.698565 8 6 0 1.654476 -2.649883 -1.165481 9 6 0 2.188571 -3.760550 -0.527079 10 6 0 2.963813 -3.599724 0.616956 11 6 0 3.214474 -2.327912 1.116482 12 6 0 2.694692 -1.208045 0.475988 13 6 0 -2.958172 -1.619692 1.109333 14 6 0 -4.338964 -1.740322 1.199658 15 6 0 -5.156671 -0.963880 0.387962 16 6 0 -4.591346 -0.070620 -0.514827 17 6 0 -3.211177 0.051101 -0.608430 18 6 0 2.811249 3.188922 1.430476 19 8 0 0.125347 3.610973 -0.250780 20 6 0 -0.426384 0.462787 1.078488 21 7 0 0.076744 1.357030 1.606267 22 6 0 -1.139761 3.404097 -0.804502 23 1 0 -0.415150 -1.518649 0.468981 24 1 0 1.034276 -2.766764 -2.047981 25 1 0 1.998391 -4.751633 -0.922048 26 1 0 3.377626 -4.468569 1.115555 27 1 0 3.821498 -2.202550 2.005544 28 1 0 2.897042 -0.208362 0.839227 29 1 0 -2.318660 -2.231392 1.738522 30 1 0 -4.774395 -2.444117 1.899509 31 1 0 -6.234292 -1.059170 0.456578 32 1 0 -5.227579 0.532619 -1.152135 33 1 0 -2.751939 0.727133 -1.318625 34 1 0 2.489769 3.895027 2.201714 35 1 0 3.540388 3.705254 0.798457 36 1 0 3.338300 2.370246 1.931003 37 1 0 -1.851690 3.016783 -0.059370 38 1 0 -1.115526 2.689594 -1.639512 39 1 0 -1.538321 4.352807 -1.179764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819625 0.000000 3 N 2.710088 1.585768 0.000000 4 C 3.014280 2.632887 1.451476 0.000000 5 C 4.442708 3.953971 2.458289 1.519695 0.000000 6 Al 4.115559 3.182475 3.603454 3.829807 4.944591 7 O 2.583280 1.600389 2.671639 3.318398 4.694794 8 C 1.391378 2.734559 3.254048 3.521792 4.688632 9 C 2.398894 4.041415 4.506521 4.469955 5.546142 10 C 2.765541 4.581514 5.167111 4.914160 6.094610 11 C 2.394484 4.099660 4.839184 4.562114 5.903822 12 C 1.386828 2.820441 3.708020 3.648637 5.118795 13 C 5.187991 5.089178 3.699973 2.518323 1.390846 14 C 6.532697 6.315520 4.828193 3.798579 2.408451 15 C 7.159636 6.603159 5.027861 4.298431 2.778884 16 C 6.637520 5.772124 4.197332 3.798593 2.403358 17 C 5.321705 4.398468 2.830481 2.523244 1.390529 18 C 5.103625 4.658081 5.364434 5.435500 6.625989 19 O 5.318258 3.938744 3.936514 4.328106 5.034855 20 C 3.448054 3.032517 2.355660 1.481227 2.457612 21 N 3.999372 3.541463 3.229255 2.617373 3.520479 22 C 5.678381 4.127455 3.658620 4.101221 4.431521 23 H 2.590737 2.915027 2.140294 1.101231 2.148505 24 H 2.151479 2.825346 3.112986 3.633935 4.583804 25 H 3.382111 4.876831 5.203460 5.177834 6.065455 26 H 3.849390 5.664966 6.202030 5.851309 6.939673 27 H 3.376872 4.962973 5.709871 5.317465 6.637301 28 H 2.140188 2.964430 3.914850 3.863747 5.353643 29 H 4.937364 5.212706 4.041215 2.714502 2.150137 30 H 7.238857 7.213516 5.782063 4.662728 3.389528 31 H 8.230332 7.661236 6.080036 5.382424 3.862882 32 H 7.410055 6.354091 4.828860 4.664974 3.384589 33 H 5.162618 3.918280 2.473189 2.702933 2.135828 34 H 6.028309 5.551068 6.054864 5.974373 7.011900 35 H 5.534755 4.997606 5.906235 6.195191 7.428767 36 H 4.774786 4.736138 5.526394 5.455788 6.738468 37 H 5.820472 4.454235 3.659047 3.730422 3.789356 38 H 5.168425 3.479874 2.968216 3.726241 4.086274 39 H 6.713259 5.093173 4.650039 5.146606 5.332011 6 7 8 9 10 6 Al 0.000000 7 O 1.804666 0.000000 8 C 5.441070 3.879624 0.000000 9 C 6.439705 4.978431 1.387947 0.000000 10 C 6.375007 5.112003 2.406999 1.391288 0.000000 11 C 5.289571 4.214005 2.782915 2.409611 1.389195 12 C 4.009110 2.826463 2.419787 2.788833 2.410898 13 C 6.007470 5.811819 5.245244 5.809482 6.263614 14 C 7.136413 7.059102 6.507111 7.047812 7.558271 15 C 7.356225 7.358102 7.186620 7.912727 8.540631 16 C 6.516767 6.510898 6.788684 7.719003 8.415220 17 C 5.258504 5.133889 5.592870 6.610037 7.277404 18 C 1.936947 3.087283 6.493748 7.246718 6.838919 19 O 1.711143 2.965655 6.509473 7.659804 7.797693 20 C 2.798576 2.936130 4.365099 5.220384 5.311351 21 N 2.099809 2.877319 5.121248 5.933010 5.820938 22 C 2.852581 3.669869 6.677480 7.904867 8.240957 23 H 4.419559 3.690576 2.869583 3.577376 3.971166 24 H 5.857891 4.257101 1.084950 2.152476 3.393940 25 H 7.452948 5.958496 2.143569 1.083703 2.151155 26 H 7.355347 6.158562 3.388213 2.147880 1.083851 27 H 5.615695 4.796103 3.866716 3.392344 2.148463 28 H 3.217330 2.359461 3.394680 3.871274 3.399294 29 H 6.149880 5.882544 4.939046 5.271281 5.570886 30 H 8.011828 7.946019 7.125088 7.490275 7.928445 31 H 8.359741 8.417476 8.209391 8.899981 9.543861 32 H 7.009926 7.065624 7.582294 8.591931 9.343707 33 H 4.766225 4.610176 5.553754 6.721197 7.425496 34 H 2.545803 4.020785 7.407534 8.132951 7.675120 35 H 2.547916 3.402813 6.913862 7.702123 7.329945 36 H 2.556059 3.267656 6.133936 6.704529 6.124337 37 H 3.222771 4.121694 6.754834 7.904095 8.211252 38 H 3.163539 3.400020 6.033874 7.332048 7.828677 39 H 3.715068 4.611712 7.696221 8.952223 9.313440 11 12 13 14 15 11 C 0.000000 12 C 1.390867 0.000000 13 C 6.213146 5.703109 0.000000 14 C 7.576714 7.090792 1.388991 0.000000 15 C 8.512778 7.855652 2.404967 1.389373 0.000000 16 C 8.287783 7.440551 2.775748 2.406462 1.390156 17 C 7.065693 6.135202 2.409621 2.783933 2.409965 18 C 5.540455 4.500883 7.517454 8.687708 9.045460 19 O 6.832457 5.509325 6.222367 7.118301 7.016907 20 C 4.587515 3.591072 3.278356 4.491843 4.988770 21 N 4.864570 3.835465 4.280016 5.409011 5.853164 22 C 7.450199 6.133069 5.675195 6.380956 6.052831 23 H 3.774697 3.125323 2.624351 3.997417 4.774553 24 H 3.867775 3.399560 5.217667 6.361796 6.892898 25 H 3.392474 3.872513 6.205085 7.330191 8.201104 26 H 2.146865 3.392118 6.946831 8.185118 9.254537 27 H 1.083801 2.144359 6.863442 8.213175 9.206432 28 H 2.161047 1.082706 6.028958 7.405173 8.101651 29 H 5.568826 5.270193 1.085831 2.147825 3.388938 30 H 8.027992 7.703347 2.145395 1.083845 2.149886 31 H 9.556378 8.930247 3.387218 2.146720 1.084000 32 H 9.197691 8.273033 3.859649 3.389223 2.148590 33 H 7.131699 6.052383 3.383061 3.866359 3.399221 34 H 6.358294 5.390868 7.828504 8.910267 9.239411 35 H 6.050327 4.995968 8.407317 9.586420 9.879685 36 H 4.769850 3.916052 7.499353 8.739108 9.255371 37 H 7.457507 6.229396 4.907858 5.513777 5.193139 38 H 7.177728 5.846768 5.433364 6.170543 5.812863 39 H 8.514330 7.182130 6.551846 7.115579 6.619470 16 17 18 19 20 16 C 0.000000 17 C 1.388684 0.000000 18 C 8.319088 7.090322 0.000000 19 O 5.989244 4.892136 3.196689 0.000000 20 C 4.491111 3.281806 4.247114 3.461566 0.000000 21 N 5.322432 4.173818 3.296096 2.920829 1.153846 22 C 4.906221 3.946111 4.544437 1.396389 3.564529 23 H 4.528275 3.382706 5.787517 5.207996 2.073093 24 H 6.423969 5.294955 7.122324 6.688170 4.726345 25 H 8.093351 7.092546 8.321510 8.596050 6.088666 26 H 9.246870 8.173853 7.684864 8.816076 6.228173 27 H 9.037330 7.833921 5.515368 7.249110 5.099799 28 H 7.611070 6.282784 3.449417 4.843319 3.398948 29 H 3.861556 3.393309 7.469315 6.638051 3.357820 30 H 3.390577 3.867754 9.460080 8.080553 5.294277 31 H 2.149449 3.392075 10.040746 7.921843 6.036135 32 H 1.083907 2.143211 8.851474 6.240394 5.294529 33 H 2.160074 1.082726 6.675853 4.211365 3.350259 34 H 8.558512 7.427883 1.093957 3.418465 4.641751 35 H 9.061293 7.804857 1.094391 3.573835 5.131013 36 H 8.649808 7.397486 1.094779 4.077088 4.305580 37 H 4.152736 3.308314 4.898191 2.073252 3.138330 38 H 4.578758 3.523709 5.009363 2.077807 3.580658 39 H 5.415700 4.650757 5.204493 2.044779 4.633396 21 22 23 24 25 21 N 0.000000 22 C 3.388536 0.000000 23 H 3.131280 5.136171 0.000000 24 H 5.592502 6.659745 3.161285 0.000000 25 H 6.884829 8.739436 4.267590 2.477287 0.000000 26 H 6.713734 9.277514 4.848220 4.288985 2.476740 27 H 5.182009 7.996558 4.558282 4.951567 4.288629 28 H 3.315552 5.661050 3.581138 4.283840 4.954894 29 H 4.316506 6.294085 2.396474 5.085903 5.662789 30 H 6.169948 7.397557 4.680376 7.030465 7.691323 31 H 6.854852 6.889508 5.837267 7.875328 9.127539 32 H 6.035253 5.007643 5.476787 7.134375 8.954938 33 H 4.117428 3.166950 3.701305 5.203336 7.262217 34 H 3.552277 4.738336 6.383479 8.034788 9.206740 35 H 4.261871 4.956205 6.560793 7.501322 8.766803 36 H 3.430715 5.348351 5.599053 6.894179 7.788222 37 H 3.041050 1.100943 4.786748 6.762603 8.712958 38 H 3.705714 1.099247 4.758738 5.878804 8.098339 39 H 4.398304 1.095318 6.201118 7.619734 9.770649 26 27 28 29 30 26 H 0.000000 27 H 2.474660 0.000000 28 H 4.296124 2.488313 0.000000 29 H 6.151481 6.146029 5.666121 0.000000 30 H 8.436138 8.599940 8.060629 2.470183 0.000000 31 H 10.219943 10.238434 9.178865 4.283651 2.476173 32 H 10.208029 9.966839 8.397860 4.945449 4.287058 33 H 8.395958 7.927371 6.119025 4.276300 4.950105 34 H 8.480435 6.244392 4.342815 7.801829 9.645939 35 H 8.181591 6.036409 3.966352 8.393803 10.400130 36 H 6.887372 4.598859 2.834767 7.294745 9.433711 37 H 9.206340 7.980625 5.810292 5.567209 6.496218 38 H 8.889213 7.848167 5.535613 6.088904 7.229591 39 H 10.356240 9.046909 6.674806 7.244100 8.133404 31 32 33 34 35 31 H 0.000000 32 H 2.476938 0.000000 33 H 4.297558 2.488845 0.000000 34 H 10.183261 9.061542 7.064264 0.000000 35 H 10.879384 9.526158 7.276305 1.763220 0.000000 36 H 10.274694 9.287459 7.095837 1.765856 1.762313 37 H 6.007229 4.331494 2.763814 4.973135 5.503123 38 H 6.681960 4.668946 2.575280 5.404279 5.352831 39 H 7.349779 5.310859 3.825919 5.279153 5.488714 36 37 38 39 36 H 0.000000 37 H 5.596033 0.000000 38 H 5.717266 1.773651 0.000000 39 H 6.114642 1.771564 1.776626 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882280 0.2198445 0.1473384 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7680431049 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7369527610 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46514210 A.U. after 7 cycles Convg = 0.3822D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14835018D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014249 0.000014574 -0.000013738 2 16 0.000013409 0.000038598 0.000017920 3 7 0.000003576 -0.000037944 -0.000034550 4 6 -0.000011267 -0.000026356 -0.000031901 5 6 -0.000010703 -0.000029687 -0.000028466 6 13 -0.000107615 -0.000009545 0.000143445 7 8 -0.000046276 0.000011462 0.000069931 8 6 -0.000120180 -0.000005901 0.000085267 9 6 -0.000083495 0.000004242 0.000052378 10 6 0.000114794 0.000019980 -0.000063823 11 6 0.000249199 0.000039576 -0.000164092 12 6 0.000202086 0.000030955 -0.000128239 13 6 -0.000000737 0.000020340 0.000031251 14 6 -0.000000295 0.000049694 0.000077399 15 6 -0.000010507 0.000026709 0.000065968 16 6 -0.000020177 -0.000027446 0.000003205 17 6 -0.000019852 -0.000055596 -0.000042923 18 6 -0.000128014 -0.000092210 0.000230724 19 8 0.000049645 0.000050382 -0.000065824 20 6 -0.000062622 -0.000009968 -0.000033805 21 7 -0.000159753 0.000030272 -0.000012391 22 6 -0.000013817 -0.000022167 -0.000216895 23 1 -0.000000221 -0.000001509 -0.000001615 24 1 -0.000026532 -0.000002592 0.000011939 25 1 -0.000018155 -0.000003477 0.000009559 26 1 0.000013217 0.000002566 -0.000007670 27 1 0.000037100 0.000005544 -0.000019337 28 1 0.000026481 0.000006220 -0.000017176 29 1 0.000000513 0.000003619 0.000004127 30 1 0.000000392 0.000007637 0.000011399 31 1 -0.000001108 0.000004510 0.000009389 32 1 -0.000002339 -0.000003866 -0.000000520 33 1 -0.000004908 -0.000009294 -0.000006651 34 1 -0.000016548 -0.000007110 0.000019284 35 1 0.000004705 -0.000007816 0.000022971 36 1 -0.000017192 -0.000016561 0.000029199 37 1 0.000079292 0.000119631 -0.000129714 38 1 -0.000013703 0.000057982 0.000156756 39 1 0.000087359 -0.000175447 -0.000032781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249199 RMS 0.000068397 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002175 Magnitude of corrector gradient = 0.0006667761 Magnitude of analytic gradient = 0.0007398278 Magnitude of difference = 0.0003257909 Angle between gradients (degrees)= 26.1260 Pt 37 Step number 22 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913999 -1.380970 -0.657127 2 16 0 1.094760 0.005209 -1.504711 3 7 0 -0.449983 -0.168078 -1.191033 4 6 0 -0.883048 -0.580663 0.131466 5 6 0 -2.394070 -0.724128 0.207013 6 13 0 1.305115 2.551624 0.392567 7 8 0 1.791899 1.199083 -0.698527 8 6 0 1.654184 -2.649921 -1.165307 9 6 0 2.188350 -3.760571 -0.526938 10 6 0 2.963982 -3.599685 0.616863 11 6 0 3.214937 -2.327834 1.116192 12 6 0 2.695071 -1.207982 0.475732 13 6 0 -2.958161 -1.619630 1.109420 14 6 0 -4.338954 -1.740200 1.199827 15 6 0 -5.156672 -0.963807 0.388092 16 6 0 -4.591355 -0.070676 -0.514836 17 6 0 -3.211183 0.050984 -0.608525 18 6 0 2.810928 3.188668 1.431116 19 8 0 0.125366 3.610988 -0.250834 20 6 0 -0.426433 0.462774 1.078451 21 7 0 0.076617 1.357058 1.606242 22 6 0 -1.139595 3.404152 -0.804932 23 1 0 -0.415134 -1.518678 0.468948 24 1 0 1.033621 -2.766845 -2.047578 25 1 0 1.997891 -4.751691 -0.921723 26 1 0 3.377902 -4.468511 1.115408 27 1 0 3.822369 -2.202420 2.004999 28 1 0 2.897714 -0.208255 0.838728 29 1 0 -2.318642 -2.231261 1.738670 30 1 0 -4.774378 -2.443867 1.899817 31 1 0 -6.234295 -1.059016 0.456814 32 1 0 -5.227599 0.532515 -1.152181 33 1 0 -2.751938 0.726904 -1.318828 34 1 0 2.489103 3.894940 2.202078 35 1 0 3.540762 3.704657 0.799560 36 1 0 3.337289 2.369833 1.932213 37 1 0 -1.850420 3.012735 -0.061895 38 1 0 -1.114610 2.693554 -1.642363 39 1 0 -1.539844 4.352979 -1.176059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819627 0.000000 3 N 2.710087 1.585765 0.000000 4 C 3.014274 2.632878 1.451474 0.000000 5 C 4.442706 3.953968 2.458292 1.519696 0.000000 6 Al 4.115567 3.182475 3.603462 3.829811 4.944588 7 O 2.583272 1.600397 2.671652 3.318392 4.694792 8 C 1.391398 2.734568 3.253878 3.521505 4.688315 9 C 2.398900 4.041420 4.506421 4.469765 5.545922 10 C 2.765540 4.581520 5.167163 4.914239 6.094712 11 C 2.394504 4.099679 4.839367 4.562431 5.904188 12 C 1.386855 2.820457 3.708216 3.648970 5.119148 13 C 5.188024 5.089200 3.700007 2.518321 1.390849 14 C 6.532745 6.315555 4.828238 3.798580 2.408455 15 C 7.159672 6.603189 5.027897 4.298432 2.778886 16 C 6.637526 5.772133 4.197344 3.798596 2.403358 17 C 5.321686 4.398453 2.830465 2.523247 1.390531 18 C 5.103609 4.658189 5.364415 5.435292 6.625737 19 O 5.318264 3.938728 3.936539 4.328162 5.034918 20 C 3.448079 3.032511 2.355650 1.481228 2.457586 21 N 3.999451 3.541488 3.229256 2.617380 3.520435 22 C 5.678352 4.127330 3.658615 4.101391 4.431753 23 H 2.590728 2.915021 2.140298 1.101231 2.148512 24 H 2.151527 2.825371 3.112610 3.633352 4.583115 25 H 3.382130 4.876844 5.203280 5.177499 6.065033 26 H 3.849389 5.664974 6.202104 5.851427 6.939830 27 H 3.376917 4.963017 5.710180 5.318004 6.637937 28 H 2.140219 2.964442 3.915178 3.864333 5.354266 29 H 4.937417 5.212737 4.041259 2.714499 2.150142 30 H 7.238930 7.213569 5.782125 4.662730 3.389537 31 H 8.230384 7.661280 6.080086 5.382427 3.862885 32 H 7.410056 6.354098 4.828867 4.664980 3.384590 33 H 5.162553 3.918225 2.473120 2.702931 2.135826 34 H 6.028352 5.551080 6.054713 5.974099 7.011522 35 H 5.534609 4.997850 5.906486 6.195192 7.428827 36 H 4.774826 4.736331 5.526218 5.455214 6.737758 37 H 5.816339 4.449834 3.654278 3.726353 3.785764 38 H 5.171548 3.482451 2.972266 3.731030 4.091181 39 H 6.713903 5.094336 4.650589 5.146050 5.331004 6 7 8 9 10 6 Al 0.000000 7 O 1.804664 0.000000 8 C 5.441038 3.879649 0.000000 9 C 6.439674 4.978432 1.387946 0.000000 10 C 6.375010 5.111966 2.407022 1.391320 0.000000 11 C 5.289628 4.213951 2.782972 2.409667 1.389213 12 C 4.009181 2.826405 2.419843 2.788875 2.410907 13 C 6.007393 5.811788 5.244960 5.809292 6.263785 14 C 7.136311 7.059071 6.506854 7.047647 7.558466 15 C 7.356152 7.358089 7.186361 7.912555 8.540796 16 C 6.516763 6.510911 6.788400 7.718801 8.415329 17 C 5.258549 5.133913 5.592556 6.609808 7.277473 18 C 1.936977 3.087434 6.493735 7.246620 6.838725 19 O 1.711147 2.965645 6.509418 7.659767 7.797720 20 C 2.798570 2.936120 4.364892 5.220250 5.311454 21 N 2.099811 2.877344 5.121140 5.932959 5.821086 22 C 2.852615 3.669784 6.677340 7.904794 8.241030 23 H 4.419554 3.690558 2.869247 3.577151 3.971258 24 H 5.857826 4.257171 1.084975 2.152496 3.393989 25 H 7.452899 5.958519 2.143573 1.083719 2.151208 26 H 7.355354 6.158521 3.388235 2.147909 1.083852 27 H 5.615821 4.796048 3.866798 3.392427 2.148511 28 H 3.217509 2.359360 3.394740 3.871330 3.399326 29 H 6.149764 5.882493 4.938795 5.271124 5.571099 30 H 8.011678 7.945972 7.124876 7.490156 7.928689 31 H 8.359639 8.417459 8.209163 8.899839 9.544051 32 H 7.009951 7.065654 7.582018 8.591730 9.343800 33 H 4.766357 4.610226 5.553415 6.720935 7.425497 34 H 2.545714 4.020852 7.407536 8.132948 7.675143 35 H 2.548184 3.403041 6.913794 7.701834 7.329356 36 H 2.556030 3.267978 6.133955 6.704427 6.124104 37 H 3.221267 4.118388 6.750218 7.899722 8.207513 38 H 3.164830 3.401774 6.037096 7.335493 7.832233 39 H 3.714735 4.612549 7.696918 8.952681 9.313640 11 12 13 14 15 11 C 0.000000 12 C 1.390870 0.000000 13 C 6.213593 5.703511 0.000000 14 C 7.577175 7.091197 1.388992 0.000000 15 C 8.513198 7.856027 2.404967 1.389375 0.000000 16 C 8.288137 7.440880 2.775750 2.406468 1.390160 17 C 7.066006 6.135506 2.409628 2.783944 2.409974 18 C 5.540234 4.500746 7.517021 8.687234 9.045087 19 O 6.832555 5.509424 6.222362 7.118271 7.016901 20 C 4.587864 3.591446 3.278263 4.491730 4.988676 21 N 4.864938 3.835855 4.279881 5.408830 5.853001 22 C 7.450391 6.133232 5.675413 6.381169 6.053039 23 H 3.775060 3.125692 2.624382 3.997451 4.774578 24 H 3.867856 3.399641 5.216998 6.361148 6.892254 25 H 3.392548 3.872571 6.204660 7.329779 8.200698 26 H 2.146871 3.392122 6.947075 8.185393 9.254776 27 H 1.083826 2.144380 6.864203 8.213960 9.207156 28 H 2.161072 1.082722 6.029638 7.405850 8.102288 29 H 5.569318 5.270619 1.085832 2.147825 3.388940 30 H 8.028493 7.703772 2.145399 1.083849 2.149892 31 H 9.556813 8.930628 3.387217 2.146718 1.084002 32 H 9.198018 8.273338 3.859652 3.389228 2.148593 33 H 7.131924 6.052614 3.383066 3.866373 3.399239 34 H 6.358373 5.390966 7.827968 8.909639 9.238823 35 H 6.049575 4.995406 8.407142 9.586271 9.879738 36 H 4.769584 3.915935 7.498366 8.738047 9.254450 37 H 7.454355 6.226153 4.904883 5.511364 5.191019 38 H 7.181152 5.849955 5.438249 6.175161 5.816984 39 H 8.514436 7.182423 6.550351 7.113838 6.617873 16 17 18 19 20 16 C 0.000000 17 C 1.388688 0.000000 18 C 8.318885 7.090206 0.000000 19 O 5.989307 4.892252 3.196804 0.000000 20 C 4.491069 3.281812 4.246808 3.461608 0.000000 21 N 5.322345 4.173805 3.295743 2.920840 1.153849 22 C 4.906448 3.946364 4.544554 1.396399 3.564749 23 H 4.528285 3.382702 5.787258 5.208042 2.073107 24 H 6.423316 5.294279 7.122378 6.688047 4.725913 25 H 8.092937 7.092124 8.321428 8.595978 6.088406 26 H 9.247037 8.173972 7.684628 8.816116 6.228314 27 H 9.037956 7.834487 5.515087 7.249298 5.100399 28 H 7.611651 6.283341 3.449281 4.843519 3.399662 29 H 3.861560 3.393316 7.468782 6.638009 3.357702 30 H 3.390588 3.867770 9.459493 8.080474 5.294131 31 H 2.149458 3.392087 10.040326 7.921804 6.036020 32 H 1.083907 2.143215 8.851355 6.240485 5.294504 33 H 2.160091 1.082730 6.675924 4.211583 3.350326 34 H 8.558073 7.427567 1.093972 3.418283 4.641407 35 H 9.061573 7.805177 1.094425 3.574497 5.130909 36 H 8.649135 7.396952 1.094826 4.077083 4.304810 37 H 4.150338 3.304913 4.897775 2.073001 3.135351 38 H 4.582580 3.528118 5.010116 2.077397 3.585079 39 H 5.414579 4.650015 5.204056 2.044386 4.632083 21 22 23 24 25 21 N 0.000000 22 C 3.388735 0.000000 23 H 3.131312 5.136329 0.000000 24 H 5.592211 6.659447 3.160651 0.000000 25 H 6.884672 8.739292 4.267204 2.477293 0.000000 26 H 6.713914 9.277624 4.848355 4.289032 2.476797 27 H 5.182619 7.996902 4.558880 4.951673 4.288729 28 H 3.316304 5.661357 3.581747 4.283922 4.954965 29 H 4.316344 6.294278 2.396520 5.085292 5.662395 30 H 6.169714 7.397746 4.680424 7.029872 7.690954 31 H 6.854649 6.889691 5.837300 7.874723 9.127163 32 H 6.035187 5.007860 5.476794 7.133750 8.954532 33 H 4.117506 3.167238 3.701275 5.202674 7.261788 34 H 3.551895 4.738189 6.383228 8.034761 9.206718 35 H 4.261720 4.956857 6.560614 7.501485 8.766589 36 H 3.429862 5.348296 5.598424 6.894279 7.788134 37 H 3.039312 1.100265 4.782839 6.757527 8.708335 38 H 3.709269 1.098574 4.763381 5.881756 8.101768 39 H 4.396554 1.094627 6.200595 7.620641 9.771145 26 27 28 29 30 26 H 0.000000 27 H 2.474690 0.000000 28 H 4.296151 2.488347 0.000000 29 H 6.151776 6.146850 5.666817 0.000000 30 H 8.436477 8.600780 8.061320 2.470185 0.000000 31 H 10.220212 10.239177 9.179502 4.283650 2.476172 32 H 10.208176 9.967426 8.398403 4.945453 4.287068 33 H 8.395997 7.927817 6.119489 4.276304 4.950124 34 H 8.480456 6.244537 4.343029 7.801250 9.645206 35 H 8.180890 6.035391 3.965592 8.393429 10.399830 36 H 6.887072 4.598489 2.834691 7.293633 9.432492 37 H 9.202740 7.978121 5.807811 5.564239 6.494024 38 H 8.892870 7.851597 5.538506 6.093839 7.234227 39 H 10.356338 9.046862 6.675039 7.242540 8.131442 31 32 33 34 35 31 H 0.000000 32 H 2.476948 0.000000 33 H 4.297583 2.488866 0.000000 34 H 10.182598 9.061151 7.064117 0.000000 35 H 10.879421 9.526591 7.276857 1.763307 0.000000 36 H 10.273706 9.286901 7.095574 1.765842 1.762402 37 H 6.005545 4.329614 2.760007 4.973461 5.503244 38 H 6.685769 4.671943 2.579386 5.404610 5.353298 39 H 7.348050 5.309996 3.825962 5.277691 5.489621 36 37 38 39 36 H 0.000000 37 H 5.594829 0.000000 38 H 5.718548 1.772336 0.000000 39 H 6.113972 1.770332 1.775375 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882301 0.2198399 0.1473392 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7674131074 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7363243084 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46514197 A.U. after 7 cycles Convg = 0.7589D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14834377D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021373 0.000008538 -0.000004078 2 16 0.000014168 0.000045024 0.000021814 3 7 0.000000024 -0.000025956 -0.000032991 4 6 -0.000010443 -0.000025223 -0.000032469 5 6 -0.000011742 -0.000031241 -0.000026543 6 13 -0.000110734 -0.000003937 0.000144313 7 8 -0.000043349 0.000009558 0.000066191 8 6 -0.000126567 0.000004365 0.000088114 9 6 -0.000076057 0.000002146 0.000071255 10 6 0.000108743 0.000027217 -0.000075895 11 6 0.000256288 0.000030471 -0.000168468 12 6 0.000198034 0.000032740 -0.000148292 13 6 -0.000000875 0.000023021 0.000031299 14 6 0.000000084 0.000051577 0.000079884 15 6 -0.000009648 0.000028978 0.000065538 16 6 -0.000020032 -0.000029899 0.000003897 17 6 -0.000020647 -0.000056904 -0.000041787 18 6 -0.000111406 -0.000101883 0.000234928 19 8 0.000067383 0.000048063 -0.000046772 20 6 -0.000059093 -0.000005718 -0.000030614 21 7 -0.000163219 0.000021083 -0.000014359 22 6 0.000282532 -0.000010552 -0.000111416 23 1 -0.000000578 -0.000001138 -0.000001101 24 1 -0.000014198 0.000001875 0.000024276 25 1 -0.000012219 0.000005203 0.000014981 26 1 0.000010775 0.000002033 -0.000007900 27 1 0.000023518 0.000000933 -0.000030978 28 1 0.000019208 -0.000004739 -0.000017981 29 1 0.000000401 0.000003643 0.000002886 30 1 0.000001356 0.000007961 0.000007870 31 1 0.000000096 0.000004081 0.000007345 32 1 -0.000002404 -0.000003724 -0.000000269 33 1 0.000000444 -0.000004675 -0.000006217 34 1 -0.000010345 -0.000006831 0.000010215 35 1 -0.000014753 -0.000019726 0.000037814 36 1 -0.000026620 0.000003030 0.000011918 37 1 -0.000163542 -0.000019349 0.000204852 38 1 0.000040887 -0.000242979 -0.000161748 39 1 -0.000036843 0.000232932 -0.000169509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282532 RMS 0.000079493 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000008524 Magnitude of corrector gradient = 0.0006928299 Magnitude of analytic gradient = 0.0008598529 Magnitude of difference = 0.0005110907 Angle between gradients (degrees)= 36.4692 Pt 37 Step number 23 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913974 -1.380983 -0.657095 2 16 0 1.094756 0.005187 -1.504715 3 7 0 -0.449984 -0.168025 -1.190979 4 6 0 -0.883037 -0.580601 0.131530 5 6 0 -2.394058 -0.724054 0.207073 6 13 0 1.305194 2.551630 0.392489 7 8 0 1.791944 1.199087 -0.698621 8 6 0 1.654543 -2.649886 -1.165523 9 6 0 2.188609 -3.760556 -0.527100 10 6 0 2.963728 -3.599742 0.617008 11 6 0 3.214303 -2.327939 1.116586 12 6 0 2.694557 -1.208069 0.476069 13 6 0 -2.958167 -1.619698 1.109321 14 6 0 -4.338960 -1.740347 1.199610 15 6 0 -5.156657 -0.963894 0.387914 16 6 0 -4.591322 -0.070600 -0.514833 17 6 0 -3.211153 0.051145 -0.608397 18 6 0 2.811312 3.188969 1.430350 19 8 0 0.125300 3.610934 -0.250733 20 6 0 -0.426326 0.462789 1.078515 21 7 0 0.076869 1.357002 1.606277 22 6 0 -1.139818 3.404093 -0.804431 23 1 0 -0.415145 -1.518635 0.468991 24 1 0 1.034472 -2.766754 -2.048099 25 1 0 1.998521 -4.751627 -0.922120 26 1 0 3.377498 -4.468592 1.115631 27 1 0 3.821177 -2.202593 2.005732 28 1 0 2.896806 -0.208408 0.839389 29 1 0 -2.318663 -2.231422 1.738491 30 1 0 -4.774399 -2.444188 1.899405 31 1 0 -6.234277 -1.059215 0.456479 32 1 0 -5.227549 0.532651 -1.152138 33 1 0 -2.751902 0.727218 -1.318545 34 1 0 2.489903 3.895107 2.201575 35 1 0 3.540341 3.705303 0.798240 36 1 0 3.338461 2.370347 1.930804 37 1 0 -1.852016 3.017312 -0.058862 38 1 0 -1.115606 2.688915 -1.639228 39 1 0 -1.538146 4.352976 -1.180312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819627 0.000000 3 N 2.710092 1.585767 0.000000 4 C 3.014268 2.632890 1.451476 0.000000 5 C 4.442689 3.953964 2.458280 1.519694 0.000000 6 Al 4.115541 3.182458 3.603407 3.829794 4.944587 7 O 2.583288 1.600392 2.671639 3.318428 4.694823 8 C 1.391373 2.734561 3.254123 3.521874 4.688711 9 C 2.398894 4.041418 4.506571 4.470001 5.546186 10 C 2.765541 4.581515 5.167101 4.914113 6.094546 11 C 2.394478 4.099655 4.839120 4.561986 5.903674 12 C 1.386820 2.820436 3.707948 3.648507 5.118655 13 C 5.187964 5.089167 3.699961 2.518325 1.390845 14 C 6.532663 6.315499 4.828172 3.798580 2.408449 15 C 7.159597 6.603130 5.027830 4.298427 2.778881 16 C 6.637486 5.772096 4.197301 3.798587 2.403356 17 C 5.321681 4.398449 2.830458 2.523236 1.390529 18 C 5.103636 4.658072 5.364404 5.435513 6.626011 19 O 5.318244 3.938747 3.936438 4.328029 5.034766 20 C 3.448020 3.032519 2.355651 1.481226 2.457636 21 N 3.999296 3.541436 3.229230 2.617366 3.520518 22 C 5.678407 4.127503 3.658595 4.101189 4.431463 23 H 2.590717 2.915021 2.140295 1.101231 2.148501 24 H 2.151459 2.825342 3.113143 3.634128 4.584020 25 H 3.382104 4.876831 5.203544 5.177935 6.065572 26 H 3.849389 5.664964 6.202012 5.851247 6.939589 27 H 3.376850 4.962953 5.709750 5.317248 6.637047 28 H 2.140176 2.964427 3.914719 3.863522 5.353405 29 H 4.937337 5.212699 4.041208 2.714508 2.150136 30 H 7.238815 7.213491 5.782037 4.662728 3.389524 31 H 8.230285 7.661199 6.079999 5.382419 3.862877 32 H 7.410022 6.354060 4.828828 4.664967 3.384588 33 H 5.162599 3.918261 2.473167 2.702917 2.135825 34 H 6.028334 5.551081 6.054866 5.974427 7.011973 35 H 5.534743 4.997534 5.906129 6.195139 7.428713 36 H 4.774815 4.736136 5.526408 5.455871 6.738571 37 H 5.821131 4.454981 3.659748 3.730971 3.789769 38 H 5.167883 3.479395 2.967505 3.725508 4.085539 39 H 6.713358 5.093200 4.650125 5.146871 5.332322 6 7 8 9 10 6 Al 0.000000 7 O 1.804666 0.000000 8 C 5.441067 3.879622 0.000000 9 C 6.439701 4.978435 1.387947 0.000000 10 C 6.374992 5.112017 2.406992 1.391278 0.000000 11 C 5.289537 4.214023 2.782899 2.409594 1.389190 12 C 4.009071 2.826483 2.419771 2.788820 2.410895 13 C 6.007501 5.811863 5.245312 5.809514 6.263529 14 C 7.136454 7.059145 6.507164 7.047831 7.558176 15 C 7.356252 7.358131 7.186666 7.912742 8.540540 16 C 6.516764 6.510911 6.788736 7.719027 8.415146 17 C 5.258477 5.133896 5.592938 6.610076 7.277345 18 C 1.936943 3.087274 6.493758 7.246742 6.838958 19 O 1.711142 2.965689 6.509477 7.659796 7.797659 20 C 2.798580 2.936166 4.365142 5.220395 5.311272 21 N 2.099809 2.877321 5.121238 5.932971 5.820818 22 C 2.852612 3.669942 6.677537 7.904906 8.240952 23 H 4.419555 3.690605 2.869664 3.577421 3.971108 24 H 5.857897 4.257082 1.084936 2.152466 3.393920 25 H 7.452950 5.958491 2.143568 1.083696 2.151134 26 H 7.355331 6.158577 3.388205 2.147869 1.083850 27 H 5.615635 4.796117 3.866682 3.392310 2.148440 28 H 3.217259 2.359499 3.394658 3.871252 3.399276 29 H 6.149930 5.882601 4.939107 5.271305 5.570788 30 H 8.011893 7.946071 7.125124 7.490276 7.928332 31 H 8.359780 8.417506 8.209422 8.899982 9.543759 32 H 7.009913 7.065628 7.582342 8.591955 9.343638 33 H 4.766145 4.610152 5.553827 6.721245 7.425454 34 H 2.545832 4.020797 7.407571 8.132996 7.675163 35 H 2.547838 3.402735 6.913829 7.702127 7.330008 36 H 2.556062 3.267636 6.133968 6.704582 6.124414 37 H 3.223127 4.122339 6.755574 7.904770 8.211796 38 H 3.163383 3.399732 6.033317 7.331462 7.828076 39 H 3.715257 4.611783 7.696334 8.952362 9.313590 11 12 13 14 15 11 C 0.000000 12 C 1.390865 0.000000 13 C 6.212974 5.702959 0.000000 14 C 7.576538 7.090641 1.388991 0.000000 15 C 8.512611 7.855504 2.404966 1.389373 0.000000 16 C 8.287634 7.440414 2.775748 2.406462 1.390155 17 C 7.065557 6.135071 2.409621 2.783933 2.409964 18 C 5.540499 4.500914 7.517528 8.687795 9.045522 19 O 6.832401 5.509275 6.222301 7.118239 7.016836 20 C 4.587351 3.590908 3.278402 4.491901 4.988826 21 N 4.864368 3.835264 4.280088 5.409112 5.853269 22 C 7.450159 6.133038 5.675149 6.380906 6.052768 23 H 3.774552 3.125179 2.624347 3.997410 4.774541 24 H 3.867745 3.399530 5.217873 6.361988 6.893079 25 H 3.392449 3.872493 6.205199 7.330294 8.201200 26 H 2.146865 3.392117 6.946718 8.184992 9.254419 27 H 1.083784 2.144346 6.863150 8.212876 9.206151 28 H 2.161031 1.082695 6.028707 7.404924 8.101410 29 H 5.568643 5.270041 1.085831 2.147824 3.388937 30 H 8.027806 7.703193 2.145394 1.083842 2.149883 31 H 9.556205 8.930096 3.387217 2.146721 1.083999 32 H 9.197551 8.272904 3.859649 3.389222 2.148588 33 H 7.131581 6.052263 3.383059 3.866359 3.399221 34 H 6.358322 5.390887 7.828637 8.910423 9.239542 35 H 6.050426 4.996036 8.407319 9.586427 9.879653 36 H 4.769933 3.916111 7.499522 8.739293 9.255523 37 H 7.457947 6.229873 4.908165 5.513979 5.193291 38 H 7.177148 5.846222 5.432651 6.169877 5.812264 39 H 8.514467 7.182242 6.552230 7.115980 6.619823 16 17 18 19 20 16 C 0.000000 17 C 1.388683 0.000000 18 C 8.319105 7.090311 0.000000 19 O 5.989153 4.892028 3.196678 0.000000 20 C 4.491153 3.281826 4.247134 3.461504 0.000000 21 N 5.322515 4.173863 3.296093 2.920795 1.153844 22 C 4.906143 3.946026 4.544441 1.396384 3.564524 23 H 4.528263 3.382697 5.787553 5.207932 2.073086 24 H 6.424150 5.295152 7.122317 6.688200 4.726478 25 H 8.093450 7.092655 8.321527 8.596054 6.088724 26 H 9.246774 8.173776 7.684911 8.816035 6.228079 27 H 9.037078 7.833688 5.515418 7.249016 5.099537 28 H 7.610845 6.282564 3.449451 4.843240 3.398660 29 H 3.861554 3.393307 7.469419 6.638003 3.357868 30 H 3.390573 3.867751 9.460205 8.080510 5.294347 31 H 2.149445 3.392070 10.040825 7.921784 6.036201 32 H 1.083907 2.143212 8.851472 6.240301 5.294567 33 H 2.160076 1.082726 6.675776 4.211215 3.350242 34 H 8.558589 7.427922 1.093948 3.418466 4.641817 35 H 9.061211 7.804753 1.094371 3.573759 5.130975 36 H 8.649903 7.397546 1.094753 4.077078 4.305670 37 H 4.152940 3.308684 4.898351 2.073398 3.138759 38 H 4.578186 3.523033 5.009295 2.077952 3.580066 39 H 5.415973 4.650998 5.204637 2.044945 4.633789 21 22 23 24 25 21 N 0.000000 22 C 3.388573 0.000000 23 H 3.131259 5.136147 0.000000 24 H 5.592569 6.659850 3.161476 0.000000 25 H 6.884830 8.739496 4.267694 2.477285 0.000000 26 H 6.713600 9.277497 4.848147 4.288964 2.476715 27 H 5.181710 7.996463 4.558047 4.951519 4.288585 28 H 3.315218 5.660975 3.580908 4.283807 4.954863 29 H 4.316577 6.294057 2.396472 5.086095 5.662894 30 H 6.170070 7.397520 4.680366 7.030634 7.691406 31 H 6.854977 6.889451 5.837253 7.875488 9.127618 32 H 6.035335 5.007558 5.476775 7.134545 8.955032 33 H 4.117421 3.166827 3.701293 5.203529 7.262328 34 H 3.552336 4.738358 6.383553 8.034824 9.206788 35 H 4.261817 4.956124 6.560777 7.501236 8.766785 36 H 3.430768 5.348376 5.599164 6.894189 7.788269 37 H 3.041367 1.101226 4.787279 6.763453 8.713683 38 H 3.705306 1.099523 4.758015 5.878294 8.097759 39 H 4.398774 1.095596 6.201383 7.619841 9.770797 26 27 28 29 30 26 H 0.000000 27 H 2.474647 0.000000 28 H 4.296108 2.488291 0.000000 29 H 6.151352 6.145720 5.665870 0.000000 30 H 8.435991 8.599628 8.060380 2.470183 0.000000 31 H 10.219812 10.238147 9.178625 4.283650 2.476172 32 H 10.207940 9.966602 8.397648 4.945448 4.287053 33 H 8.395903 7.927167 6.118821 4.276296 4.950102 34 H 8.480481 6.244405 4.342805 7.801994 9.646141 35 H 8.181676 6.036567 3.966480 8.393849 10.400178 36 H 6.887461 4.598957 2.834823 7.294951 9.433940 37 H 9.206846 7.980919 5.810630 5.567535 6.496392 38 H 8.888596 7.847574 5.535112 6.088189 7.228931 39 H 10.356398 9.047028 6.674894 7.244509 8.133844 31 32 33 34 35 31 H 0.000000 32 H 2.476931 0.000000 33 H 4.297556 2.488851 0.000000 34 H 10.183417 9.061599 7.064225 0.000000 35 H 10.879366 9.526048 7.276132 1.763177 0.000000 36 H 10.274865 9.287529 7.095820 1.765860 1.762261 37 H 6.007318 4.331631 2.764259 4.973163 5.503223 38 H 6.681412 4.668492 2.574599 5.404290 5.352769 39 H 7.350139 5.311062 3.826021 5.279392 5.488641 36 37 38 39 36 H 0.000000 37 H 5.596283 0.000000 38 H 5.717108 1.774176 0.000000 39 H 6.114831 1.772050 1.777144 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882273 0.2198470 0.1473392 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7693546659 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7382636265 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46514129 A.U. after 8 cycles Convg = 0.3518D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14834002D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012068 0.000016295 -0.000017251 2 16 0.000014688 0.000037055 0.000016641 3 7 0.000005213 -0.000042552 -0.000035587 4 6 -0.000011703 -0.000026663 -0.000031869 5 6 -0.000010439 -0.000028725 -0.000028733 6 13 -0.000108427 -0.000012867 0.000149122 7 8 -0.000048030 0.000013602 0.000071542 8 6 -0.000114518 -0.000007463 0.000087371 9 6 -0.000084845 0.000007174 0.000046764 10 6 0.000116360 0.000017992 -0.000060410 11 6 0.000242254 0.000040738 -0.000167501 12 6 0.000201579 0.000026407 -0.000122526 13 6 -0.000000710 0.000019695 0.000030878 14 6 -0.000000034 0.000049391 0.000074798 15 6 -0.000010064 0.000025749 0.000065191 16 6 -0.000020234 -0.000026135 0.000003421 17 6 -0.000019912 -0.000054397 -0.000042147 18 6 -0.000138301 -0.000086131 0.000222200 19 8 0.000040175 0.000053294 -0.000073082 20 6 -0.000064866 -0.000012897 -0.000035037 21 7 -0.000159580 0.000033612 -0.000010096 22 6 -0.000131277 -0.000035330 -0.000262507 23 1 0.000000066 -0.000001761 -0.000002137 24 1 -0.000033180 -0.000004691 0.000004935 25 1 -0.000020882 -0.000007985 0.000007196 26 1 0.000014288 0.000002569 -0.000007201 27 1 0.000045533 0.000008035 -0.000010863 28 1 0.000030080 0.000013877 -0.000016305 29 1 0.000000799 0.000003625 0.000004896 30 1 -0.000000304 0.000007221 0.000013700 31 1 -0.000002025 0.000004771 0.000010382 32 1 -0.000002118 -0.000003919 -0.000000649 33 1 -0.000006941 -0.000010943 -0.000007150 34 1 -0.000019755 -0.000007365 0.000024252 35 1 0.000015413 -0.000000722 0.000014566 36 1 -0.000012201 -0.000028058 0.000038654 37 1 0.000181642 0.000177205 -0.000263547 38 1 -0.000039325 0.000178568 0.000286625 39 1 0.000139513 -0.000338271 0.000021465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338271 RMS 0.000085911 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000018069 Magnitude of corrector gradient = 0.0006628091 Magnitude of analytic gradient = 0.0009292724 Magnitude of difference = 0.0006743799 Angle between gradients (degrees)= 46.4924 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0002692986 Current lowest Hessian eigenvalue = 0.0000202589 Pt 37 Step number 24 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913975 -1.380981 -0.657104 2 16 0 1.094758 0.005187 -1.504718 3 7 0 -0.449982 -0.168068 -1.191008 4 6 0 -0.883041 -0.580631 0.131500 5 6 0 -2.394064 -0.724089 0.207039 6 13 0 1.305179 2.551640 0.392496 7 8 0 1.791920 1.199080 -0.698587 8 6 0 1.654327 -2.649912 -1.165402 9 6 0 2.188447 -3.760572 -0.527009 10 6 0 2.963855 -3.599714 0.616939 11 6 0 3.214641 -2.327881 1.116388 12 6 0 2.694828 -1.208021 0.475902 13 6 0 -2.958163 -1.619660 1.109371 14 6 0 -4.338956 -1.740270 1.199726 15 6 0 -5.156669 -0.963849 0.388014 16 6 0 -4.591346 -0.070646 -0.514837 17 6 0 -3.211176 0.051051 -0.608475 18 6 0 2.811093 3.188786 1.430816 19 8 0 0.125343 3.610973 -0.250777 20 6 0 -0.426367 0.462783 1.078487 21 7 0 0.076771 1.357028 1.606259 22 6 0 -1.139685 3.404138 -0.804716 23 1 0 -0.415143 -1.518660 0.468969 24 1 0 1.033861 -2.766823 -2.047740 25 1 0 1.998070 -4.751680 -0.921854 26 1 0 3.377783 -4.468541 1.115474 27 1 0 3.822026 -2.202475 2.005229 28 1 0 2.897452 -0.208296 0.838921 29 1 0 -2.318649 -2.231300 1.738617 30 1 0 -4.774382 -2.443956 1.899697 31 1 0 -6.234292 -1.059066 0.456725 32 1 0 -5.227587 0.532560 -1.152171 33 1 0 -2.751943 0.726992 -1.318760 34 1 0 2.489276 3.894990 2.201852 35 1 0 3.540847 3.704837 0.799236 36 1 0 3.337509 2.369957 1.931872 37 1 0 -1.850912 3.014499 -0.060983 38 1 0 -1.115066 2.692037 -1.641019 39 1 0 -1.539173 4.352743 -1.177578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819623 0.000000 3 N 2.710075 1.585765 0.000000 4 C 3.014259 2.632884 1.451474 0.000000 5 C 4.442685 3.953964 2.458282 1.519696 0.000000 6 Al 4.115556 3.182471 3.603455 3.829824 4.944612 7 O 2.583280 1.600394 2.671647 3.318408 4.694805 8 C 1.391391 2.734557 3.253971 3.521664 4.688482 9 C 2.398898 4.041411 4.506472 4.469865 5.546032 10 C 2.765540 4.581513 5.167122 4.914175 6.094631 11 C 2.394499 4.099671 4.839249 4.562223 5.903950 12 C 1.386848 2.820452 3.708088 3.648750 5.118915 13 C 5.187979 5.089180 3.699978 2.518321 1.390848 14 C 6.532690 6.315526 4.828203 3.798580 2.408455 15 C 7.159628 6.603166 5.027870 4.298436 2.778889 16 C 6.637501 5.772122 4.197332 3.798600 2.403361 17 C 5.321677 4.398456 2.830468 2.523251 1.390531 18 C 5.103627 4.658161 5.364424 5.435380 6.625849 19 O 5.318262 3.938760 3.936519 4.328108 5.034855 20 C 3.448035 3.032517 2.355661 1.481232 2.457624 21 N 3.999354 3.541461 3.229256 2.617380 3.520495 22 C 5.678380 4.127422 3.658629 4.101311 4.431633 23 H 2.590711 2.915021 2.140289 1.101232 2.148506 24 H 2.151517 2.825353 3.112765 3.633598 4.583390 25 H 3.382126 4.876832 5.203355 5.177645 6.065207 26 H 3.849389 5.664967 6.202074 5.851382 6.939769 27 H 3.376911 4.963012 5.710061 5.317790 6.637686 28 H 2.140213 2.964444 3.915042 3.864092 5.354014 29 H 4.937370 5.212719 4.041231 2.714498 2.150140 30 H 7.238872 7.213538 5.782089 4.662728 3.389535 31 H 8.230340 7.661258 6.080062 5.382431 3.862889 32 H 7.410036 6.354089 4.828861 4.664984 3.384593 33 H 5.162570 3.918251 2.473151 2.702948 2.135832 34 H 6.028306 5.551028 6.054683 5.974117 7.011574 35 H 5.534725 4.997896 5.906537 6.195312 7.428946 36 H 4.774808 4.736267 5.526214 5.455306 6.737885 37 H 5.818074 4.451663 3.656268 3.728108 3.787333 38 H 5.170363 3.481532 2.970698 3.729078 4.089141 39 H 6.713473 5.093707 4.650188 5.146103 5.331249 6 7 8 9 10 6 Al 0.000000 7 O 1.804660 0.000000 8 C 5.441057 3.879638 0.000000 9 C 6.439695 4.978435 1.387946 0.000000 10 C 6.375009 5.111992 2.407016 1.391312 0.000000 11 C 5.289592 4.213991 2.782957 2.409653 1.389209 12 C 4.009131 2.826446 2.419829 2.788865 2.410905 13 C 6.007473 5.811823 5.245100 5.809375 6.263656 14 C 7.136411 7.059108 6.506975 7.047710 7.558320 15 C 7.356233 7.358115 7.186486 7.912626 8.540673 16 C 6.516797 6.510918 6.788541 7.718893 8.415242 17 C 5.258550 5.133912 5.592718 6.609919 7.277412 18 C 1.936967 3.087394 6.493755 7.246678 6.838821 19 O 1.711140 2.965677 6.509456 7.659790 7.797698 20 C 2.798599 2.936141 4.364997 5.220306 5.311357 21 N 2.099834 2.877325 5.121168 5.932945 5.820937 22 C 2.852617 3.669857 6.677434 7.904850 8.241000 23 H 4.419581 3.690585 2.869427 3.577265 3.971184 24 H 5.857850 4.257141 1.084973 2.152494 3.393980 25 H 7.452926 5.958514 2.143573 1.083717 2.151197 26 H 7.355361 6.158548 3.388231 2.147904 1.083852 27 H 5.615785 4.796095 3.866784 3.392414 2.148507 28 H 3.217433 2.359415 3.394726 3.871320 3.399324 29 H 6.149852 5.882537 4.938938 5.271209 5.570957 30 H 8.011784 7.946012 7.124995 7.490218 7.928528 31 H 8.359722 8.417485 8.209288 8.899911 9.543923 32 H 7.009972 7.065653 7.582153 8.591820 9.343722 33 H 4.766338 4.610225 5.553577 6.721053 7.425474 34 H 2.545672 4.020794 7.407516 8.132946 7.675139 35 H 2.548237 3.403092 6.913870 7.701963 7.329571 36 H 2.555984 3.267892 6.133947 6.704463 6.124185 37 H 3.221923 4.119771 6.752185 7.901594 8.209103 38 H 3.164250 3.401127 6.035907 7.334193 7.830843 39 H 3.714760 4.612071 7.696478 8.952333 9.313384 11 12 13 14 15 11 C 0.000000 12 C 1.390868 0.000000 13 C 6.213303 5.703247 0.000000 14 C 7.576876 7.090932 1.388992 0.000000 15 C 8.512927 7.855784 2.404968 1.389374 0.000000 16 C 8.287909 7.440666 2.775749 2.406464 1.390159 17 C 7.065804 6.135308 2.409623 2.783937 2.409970 18 C 5.540337 4.500810 7.517233 8.687473 9.045277 19 O 6.832488 5.509357 6.222341 7.118267 7.016887 20 C 4.587612 3.591177 3.278340 4.491825 4.988766 21 N 4.864644 3.835545 4.279999 5.408989 5.853160 22 C 7.450291 6.133146 5.675310 6.381070 6.052940 23 H 3.774827 3.125454 2.624360 3.997427 4.774561 24 H 3.867839 3.399624 5.217240 6.361368 6.892480 25 H 3.392533 3.872559 6.204810 7.329911 8.200836 26 H 2.146868 3.392120 6.946969 8.185268 9.254671 27 H 1.083827 2.144378 6.863905 8.213652 9.206874 28 H 2.161073 1.082723 6.029372 7.405587 8.102040 29 H 5.569002 5.270341 1.085833 2.147826 3.388940 30 H 8.028171 7.703494 2.145397 1.083849 2.149893 31 H 9.556536 8.930383 3.387217 2.146716 1.084002 32 H 9.197808 8.273143 3.859651 3.389224 2.148590 33 H 7.131782 6.052470 3.383064 3.866363 3.399225 34 H 6.358341 5.390907 7.828121 8.909835 9.238983 35 H 6.049849 4.995644 8.407352 9.586494 9.879904 36 H 4.769675 3.915969 7.498603 8.738313 9.254665 37 H 7.455672 6.227493 4.906237 5.512493 5.192002 38 H 7.179779 5.848683 5.436211 6.173220 5.815242 39 H 8.514209 7.182120 6.550821 7.114433 6.618422 16 17 18 19 20 16 C 0.000000 17 C 1.388686 0.000000 18 C 8.318988 7.090261 0.000000 19 O 5.989258 4.892173 3.196756 0.000000 20 C 4.491133 3.281847 4.246925 3.461564 0.000000 21 N 5.322463 4.173873 3.295851 2.920823 1.153848 22 C 4.906335 3.946236 4.544515 1.396397 3.564666 23 H 4.528277 3.382703 5.787382 5.208003 2.073102 24 H 6.423560 5.294548 7.122372 6.688106 4.726089 25 H 8.093093 7.092297 8.321483 8.596012 6.088505 26 H 9.246968 8.173928 7.684741 8.816097 6.228233 27 H 9.037713 7.834268 5.515218 7.249221 5.100127 28 H 7.611420 6.283117 3.449342 4.843433 3.399340 29 H 3.861559 3.393313 7.469024 6.637992 3.357765 30 H 3.390586 3.867764 9.459760 8.080471 5.294218 31 H 2.149460 3.392086 10.040523 7.921792 6.036109 32 H 1.083906 2.143215 8.851425 6.240432 5.294564 33 H 2.160075 1.082727 6.675924 4.211498 3.350359 34 H 8.558147 7.427581 1.093977 3.418221 4.641440 35 H 9.061657 7.805229 1.094414 3.574493 5.131050 36 H 8.649259 7.397024 1.094830 4.077019 4.304921 37 H 4.151396 3.306371 4.897972 2.073014 3.136714 38 H 4.580964 3.526278 5.009756 2.077458 3.583238 39 H 5.414920 4.650164 5.204164 2.044455 4.632489 21 22 23 24 25 21 N 0.000000 22 C 3.388690 0.000000 23 H 3.131292 5.136261 0.000000 24 H 5.592306 6.659593 3.160910 0.000000 25 H 6.884698 8.739371 4.267366 2.477293 0.000000 26 H 6.713778 9.277593 4.848305 4.289026 2.476789 27 H 5.182295 7.996779 4.558651 4.951657 4.288715 28 H 3.315915 5.661245 3.581509 4.283906 4.954953 29 H 4.316439 6.294176 2.396497 5.085530 5.662552 30 H 6.169867 7.397640 4.680397 7.030092 7.691089 31 H 6.854813 6.889590 5.837283 7.874950 9.127304 32 H 6.035303 5.007757 5.476788 7.133982 8.954684 33 H 4.117561 3.167133 3.701292 5.202929 7.261956 34 H 3.551924 4.738116 6.383270 8.034738 9.206722 35 H 4.261844 4.956859 6.560781 7.501508 8.766698 36 H 3.429937 5.348244 5.598556 6.894245 7.788169 37 H 3.040208 1.100364 4.784539 6.759646 8.710299 38 H 3.707768 1.098680 4.761503 5.880686 8.100478 39 H 4.397196 1.094746 6.200639 7.620099 9.770773 26 27 28 29 30 26 H 0.000000 27 H 2.474686 0.000000 28 H 4.296148 2.488345 0.000000 29 H 6.151658 6.146527 5.666543 0.000000 30 H 8.436335 8.600446 8.061046 2.470181 0.000000 31 H 10.220101 10.238886 9.179251 4.283649 2.476171 32 H 10.208115 9.967200 8.398189 4.945452 4.287066 33 H 8.395987 7.927657 6.119315 4.276306 4.950115 34 H 8.480467 6.244514 4.342941 7.801420 9.645427 35 H 8.181119 6.035712 3.965872 8.393678 10.400081 36 H 6.887176 4.598617 2.834710 7.293904 9.432792 37 H 9.204303 7.979240 5.808890 5.565586 6.495050 38 H 8.891447 7.850239 5.537359 6.091781 7.232267 39 H 10.356138 9.046745 6.674802 7.243024 8.132116 31 32 33 34 35 31 H 0.000000 32 H 2.476949 0.000000 33 H 4.297570 2.488849 0.000000 34 H 10.182769 9.061202 7.064085 0.000000 35 H 10.879588 9.526634 7.276858 1.763318 0.000000 36 H 10.273931 9.286992 7.095588 1.765818 1.762417 37 H 6.006329 4.330433 2.761621 4.973220 5.503417 38 H 6.684145 4.670668 2.577716 5.404261 5.353329 39 H 7.348658 5.310258 3.825809 5.278114 5.489461 36 37 38 39 36 H 0.000000 37 H 5.595232 0.000000 38 H 5.717929 1.772560 0.000000 39 H 6.114094 1.770554 1.775553 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882281 0.2198430 0.1473392 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7691279108 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7380386389 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46514186 A.U. after 7 cycles Convg = 0.7078D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14835079D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019273 0.000009847 -0.000006088 2 16 0.000013909 0.000043285 0.000020447 3 7 0.000000448 -0.000028744 -0.000033941 4 6 -0.000010607 -0.000026191 -0.000032961 5 6 -0.000011474 -0.000031592 -0.000027886 6 13 -0.000109200 -0.000003627 0.000142000 7 8 -0.000044205 0.000009312 0.000066483 8 6 -0.000134804 0.000000573 0.000090557 9 6 -0.000084306 0.000000571 0.000070566 10 6 0.000113615 0.000025968 -0.000074562 11 6 0.000267511 0.000034903 -0.000170627 12 6 0.000207831 0.000036249 -0.000148408 13 6 -0.000000581 0.000023819 0.000033242 14 6 -0.000000073 0.000053485 0.000083772 15 6 -0.000010485 0.000029928 0.000068978 16 6 -0.000020684 -0.000030995 0.000003291 17 6 -0.000020842 -0.000059336 -0.000044774 18 6 -0.000118208 -0.000107911 0.000252337 19 8 0.000066435 0.000050086 -0.000050711 20 6 -0.000060383 -0.000006773 -0.000032330 21 7 -0.000163041 0.000023625 -0.000014518 22 6 0.000236796 -0.000006019 -0.000136014 23 1 -0.000000573 -0.000000712 -0.000000615 24 1 -0.000011406 0.000001385 0.000020763 25 1 -0.000010242 0.000004535 0.000012212 26 1 0.000008967 0.000001845 -0.000006705 27 1 0.000018044 0.000000540 -0.000027646 28 1 0.000015639 -0.000005734 -0.000015235 29 1 0.000000196 0.000003013 0.000002246 30 1 0.000001256 0.000006607 0.000005932 31 1 0.000000242 0.000003176 0.000005973 32 1 -0.000002175 -0.000003141 -0.000000267 33 1 -0.000000162 -0.000004251 -0.000004844 34 1 -0.000008256 -0.000005270 0.000007081 35 1 -0.000012969 -0.000018514 0.000033726 36 1 -0.000023726 0.000004588 0.000009130 37 1 -0.000126142 0.000001559 0.000152327 38 1 0.000032067 -0.000194114 -0.000110421 39 1 -0.000017683 0.000164022 -0.000142510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267511 RMS 0.000074322 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000007585 Magnitude of corrector gradient = 0.0007244731 Magnitude of analytic gradient = 0.0008039150 Magnitude of difference = 0.0003790914 Angle between gradients (degrees)= 28.1101 Pt 37 Step number 25 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913992 -1.380977 -0.657119 2 16 0 1.094757 0.005200 -1.504714 3 7 0 -0.449985 -0.168048 -1.191007 4 6 0 -0.883043 -0.580636 0.131496 5 6 0 -2.394063 -0.724098 0.207044 6 13 0 1.305146 2.551618 0.392539 7 8 0 1.791925 1.199083 -0.698569 8 6 0 1.654347 -2.649909 -1.165408 9 6 0 2.188468 -3.760566 -0.527011 10 6 0 2.963868 -3.599709 0.616932 11 6 0 3.214654 -2.327878 1.116370 12 6 0 2.694844 -1.208020 0.475879 13 6 0 -2.958165 -1.619659 1.109384 14 6 0 -4.338958 -1.740264 1.199735 15 6 0 -5.156664 -0.963847 0.388012 16 6 0 -4.591337 -0.070644 -0.514836 17 6 0 -3.211166 0.051052 -0.608467 18 6 0 2.811100 3.188806 1.430766 19 8 0 0.125335 3.610959 -0.250793 20 6 0 -0.426388 0.462781 1.078479 21 7 0 0.076726 1.357036 1.606255 22 6 0 -1.139697 3.404143 -0.804714 23 1 0 -0.415135 -1.518657 0.468970 24 1 0 1.034064 -2.766806 -2.047851 25 1 0 1.998213 -4.751660 -0.921923 26 1 0 3.377683 -4.468550 1.115535 27 1 0 3.821739 -2.202503 2.005385 28 1 0 2.897240 -0.208331 0.839068 29 1 0 -2.318654 -2.231344 1.738586 30 1 0 -4.774392 -2.444035 1.899607 31 1 0 -6.234285 -1.059125 0.456637 32 1 0 -5.227570 0.532576 -1.152163 33 1 0 -2.751913 0.727053 -1.318686 34 1 0 2.489530 3.895014 2.201866 35 1 0 3.540450 3.705001 0.798879 36 1 0 3.337946 2.370108 1.931458 37 1 0 -1.851083 3.014526 -0.060598 38 1 0 -1.115014 2.691698 -1.641165 39 1 0 -1.539205 4.353069 -1.177682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819629 0.000000 3 N 2.710096 1.585766 0.000000 4 C 3.014276 2.632884 1.451476 0.000000 5 C 4.442703 3.953967 2.458287 1.519695 0.000000 6 Al 4.115554 3.182465 3.603427 3.829795 4.944580 7 O 2.583278 1.600396 2.671647 3.318412 4.694811 8 C 1.391388 2.734570 3.253998 3.521675 4.688496 9 C 2.398898 4.041424 4.506497 4.469873 5.546041 10 C 2.765541 4.581521 5.167140 4.914180 6.094635 11 C 2.394495 4.099671 4.839260 4.562230 5.903956 12 C 1.386841 2.820449 3.708099 3.648764 5.118928 13 C 5.188007 5.089189 3.699991 2.518326 1.390848 14 C 6.532716 6.315532 4.828211 3.798582 2.408453 15 C 7.159642 6.603160 5.027864 4.298429 2.778883 16 C 6.637509 5.772111 4.197319 3.798589 2.403357 17 C 5.321684 4.398446 2.830455 2.523239 1.390529 18 C 5.103624 4.658135 5.364404 5.435392 6.625861 19 O 5.318253 3.938730 3.936482 4.328099 5.034848 20 C 3.448060 3.032515 2.355645 1.481226 2.457606 21 N 3.999391 3.541466 3.229238 2.617374 3.520470 22 C 5.678395 4.127420 3.658616 4.101320 4.431643 23 H 2.590727 2.915020 2.140300 1.101231 2.148508 24 H 2.151495 2.825367 3.112897 3.633757 4.583587 25 H 3.382118 4.876843 5.203420 5.177718 6.065304 26 H 3.849390 5.664971 6.202056 5.851324 6.939693 27 H 3.376882 4.962981 5.709952 5.317601 6.637463 28 H 2.140199 2.964432 3.914939 3.863911 5.353817 29 H 4.937390 5.212725 4.041241 2.714508 2.150140 30 H 7.238882 7.213533 5.782084 4.662732 3.389531 31 H 8.230338 7.661236 6.080039 5.382422 3.862881 32 H 7.410038 6.354073 4.828841 4.664970 3.384588 33 H 5.162570 3.918233 2.473132 2.702916 2.135824 34 H 6.028360 5.551107 6.054817 5.974289 7.011775 35 H 5.534660 4.997648 5.906244 6.195109 7.428703 36 H 4.774831 4.736240 5.526341 5.455593 6.738222 37 H 5.818253 4.451908 3.656457 3.728162 3.787317 38 H 5.170097 3.481232 2.970362 3.728848 4.088949 39 H 6.713779 5.093983 4.650492 5.146449 5.331591 6 7 8 9 10 6 Al 0.000000 7 O 1.804667 0.000000 8 C 5.441050 3.879639 0.000000 9 C 6.439682 4.978433 1.387947 0.000000 10 C 6.374994 5.111986 2.407011 1.391303 0.000000 11 C 5.289578 4.213978 2.782943 2.409638 1.389204 12 C 4.009125 2.826435 2.419814 2.788853 2.410902 13 C 6.007432 5.811828 5.245127 5.809397 6.263671 14 C 7.136367 7.059110 6.507001 7.047734 7.558337 15 C 7.356188 7.358111 7.186501 7.912640 8.540680 16 C 6.516755 6.510913 6.788551 7.718900 8.415243 17 C 5.258509 5.133907 5.592727 6.609925 7.277410 18 C 1.936962 3.087359 6.493749 7.246677 6.838830 19 O 1.711150 2.965666 6.509444 7.659778 7.797689 20 C 2.798565 2.936145 4.365011 5.220319 5.311373 21 N 2.099797 2.877337 5.121193 5.932970 5.820969 22 C 2.852625 3.669873 6.677449 7.904863 8.241012 23 H 4.419542 3.690578 2.869439 3.577273 3.971187 24 H 5.857869 4.257133 1.084952 2.152478 3.393956 25 H 7.452921 5.958505 2.143569 1.083706 2.151175 26 H 7.355331 6.158544 3.388222 2.147890 1.083851 27 H 5.615709 4.796071 3.866741 3.392369 2.148472 28 H 3.217371 2.359421 3.394703 3.871292 3.399298 29 H 6.149837 5.882551 4.938938 5.271204 5.570957 30 H 8.011778 7.946026 7.124983 7.490203 7.928524 31 H 8.359701 8.417485 8.209272 8.899894 9.543913 32 H 7.009923 7.065641 7.582162 8.591828 9.343722 33 H 4.766242 4.610186 5.553602 6.721074 7.425472 34 H 2.545809 4.020849 7.407569 8.132978 7.675148 35 H 2.547938 3.402840 6.913804 7.701982 7.329689 36 H 2.556070 3.267802 6.133975 6.704516 6.124266 37 H 3.222017 4.119993 6.752367 7.901733 8.209196 38 H 3.164293 3.400982 6.035600 7.333897 7.830586 39 H 3.714990 4.612331 7.696793 8.952653 9.313699 11 12 13 14 15 11 C 0.000000 12 C 1.390868 0.000000 13 C 6.213317 5.703269 0.000000 14 C 7.576892 7.090953 1.388992 0.000000 15 C 8.512934 7.855795 2.404967 1.389374 0.000000 16 C 8.287908 7.440670 2.775750 2.406466 1.390159 17 C 7.065800 6.135309 2.409626 2.783940 2.409970 18 C 5.540352 4.500822 7.517249 8.687487 9.045282 19 O 6.832482 5.509354 6.222332 7.118253 7.016868 20 C 4.587635 3.591210 3.278324 4.491805 4.988740 21 N 4.864686 3.835597 4.279972 5.408955 5.853118 22 C 7.450302 6.133162 5.675313 6.381066 6.052929 23 H 3.774828 3.125462 2.624373 3.997439 4.774565 24 H 3.867806 3.399591 5.217468 6.361601 6.892692 25 H 3.392504 3.872536 6.204943 7.330053 8.200959 26 H 2.146871 3.392121 6.946883 8.185181 9.254584 27 H 1.083798 2.144359 6.863645 8.213386 9.206622 28 H 2.161047 1.082704 6.029152 7.405367 8.101828 29 H 5.569018 5.270368 1.085831 2.147825 3.388938 30 H 8.028188 7.703519 2.145397 1.083844 2.149886 31 H 9.556539 8.930391 3.387218 2.146721 1.083999 32 H 9.197804 8.273140 3.859652 3.389227 2.148592 33 H 7.131762 6.052449 3.383063 3.866368 3.399233 34 H 6.358341 5.390931 7.828315 8.910043 9.239203 35 H 6.050006 4.995713 8.407164 9.586275 9.879612 36 H 4.769763 3.916029 7.499003 8.738731 9.255046 37 H 7.455751 6.227612 4.906135 5.512349 5.191875 38 H 7.179566 5.848478 5.436039 6.173071 5.815110 39 H 8.514511 7.182419 6.551152 7.114733 6.618685 16 17 18 19 20 16 C 0.000000 17 C 1.388686 0.000000 18 C 8.318981 7.090250 0.000000 19 O 5.989233 4.892147 3.196746 0.000000 20 C 4.491101 3.281813 4.246957 3.461558 0.000000 21 N 5.322416 4.173826 3.295903 2.920815 1.153848 22 C 4.906321 3.946227 4.544506 1.396391 3.564665 23 H 4.528276 3.382699 5.787387 5.207987 2.073096 24 H 6.423750 5.294727 7.122355 6.688131 4.726213 25 H 8.093195 7.092386 8.321474 8.596016 6.088571 26 H 9.246890 8.173856 7.684756 8.816070 6.228190 27 H 9.037487 7.834059 5.515232 7.249144 5.099949 28 H 7.611228 6.282934 3.449357 4.843370 3.399149 29 H 3.861557 3.393313 7.469079 6.638013 3.357785 30 H 3.390580 3.867761 9.459830 8.080501 5.294239 31 H 2.149450 3.392078 10.040560 7.921800 6.036104 32 H 1.083907 2.143212 8.851401 6.240393 5.294524 33 H 2.160086 1.082728 6.675839 4.211397 3.350269 34 H 8.558363 7.427782 1.093953 3.418427 4.641638 35 H 9.061307 7.804888 1.094390 3.574027 5.130884 36 H 8.649575 7.397304 1.094772 4.077107 4.305308 37 H 4.151337 3.306382 4.898008 2.073194 3.136663 38 H 4.580826 3.526092 5.009815 2.077653 3.583118 39 H 5.415173 4.650462 5.204292 2.044637 4.632813 21 22 23 24 25 21 N 0.000000 22 C 3.388673 0.000000 23 H 3.131287 5.136266 0.000000 24 H 5.592411 6.659673 3.161083 0.000000 25 H 6.884764 8.739413 4.267451 2.477286 0.000000 26 H 6.713760 9.277574 4.848235 4.288997 2.476757 27 H 5.182156 7.996686 4.558433 4.951595 4.288657 28 H 3.315758 5.661171 3.581306 4.283867 4.954914 29 H 4.316460 6.294206 2.396504 5.085720 5.662653 30 H 6.169890 7.397671 4.680402 7.030275 7.691186 31 H 6.854803 6.889600 5.837280 7.875122 9.127391 32 H 6.035244 5.007726 5.476785 7.134161 8.954782 33 H 4.117446 3.167052 3.701278 5.203111 7.262054 34 H 3.552141 4.738330 6.383404 8.034819 9.206760 35 H 4.261711 4.956390 6.560647 7.501341 8.766685 36 H 3.430397 5.348379 5.598837 6.894248 7.788212 37 H 3.040085 1.100717 4.784573 6.759959 8.710489 38 H 3.707736 1.099017 4.761259 5.880407 8.100189 39 H 4.397470 1.095067 6.200981 7.620467 9.771122 26 27 28 29 30 26 H 0.000000 27 H 2.474669 0.000000 28 H 4.296128 2.488315 0.000000 29 H 6.151547 6.146254 5.666327 0.000000 30 H 8.436217 8.600174 8.060834 2.470185 0.000000 31 H 10.219993 10.238631 9.179044 4.283651 2.476172 32 H 10.208041 9.966984 8.398005 4.945451 4.287060 33 H 8.395932 7.927462 6.119132 4.276300 4.950114 34 H 8.480456 6.244446 4.342913 7.801636 9.645697 35 H 8.181301 6.036007 3.966044 8.393589 10.399944 36 H 6.887274 4.598727 2.834764 7.294359 9.433292 37 H 9.204331 7.979134 5.808853 5.565505 6.494924 38 H 8.891168 7.849972 5.537139 6.091618 7.232141 39 H 10.356427 9.046942 6.675005 7.243387 8.132451 31 32 33 34 35 31 H 0.000000 32 H 2.476939 0.000000 33 H 4.297571 2.488861 0.000000 34 H 10.183038 9.061409 7.064205 0.000000 35 H 10.879314 9.526228 7.276406 1.763211 0.000000 36 H 10.274354 9.287266 7.095735 1.765862 1.762295 37 H 6.006216 4.330388 2.761669 4.973421 5.503097 38 H 6.684039 4.670551 2.577453 5.404590 5.352938 39 H 7.348919 5.310448 3.826034 5.278433 5.489051 36 37 38 39 36 H 0.000000 37 H 5.595496 0.000000 38 H 5.718034 1.773191 0.000000 39 H 6.114367 1.771112 1.776206 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882285 0.2198431 0.1473392 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7677910234 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7367012540 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46514198 A.U. after 6 cycles Convg = 0.4585D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14833983D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017834 0.000011609 -0.000009257 2 16 0.000015139 0.000041660 0.000020050 3 7 0.000002659 -0.000033083 -0.000033865 4 6 -0.000010999 -0.000025596 -0.000032081 5 6 -0.000011407 -0.000029945 -0.000026949 6 13 -0.000112477 -0.000007521 0.000147731 7 8 -0.000045918 0.000011414 0.000069050 8 6 -0.000113993 0.000001083 0.000087952 9 6 -0.000075204 0.000006883 0.000059658 10 6 0.000109158 0.000023640 -0.000069345 11 6 0.000240198 0.000032306 -0.000169634 12 6 0.000193178 0.000025377 -0.000136103 13 6 -0.000001014 0.000020990 0.000029669 14 6 0.000000436 0.000049639 0.000074637 15 6 -0.000009111 0.000026777 0.000063381 16 6 -0.000019937 -0.000027617 0.000004213 17 6 -0.000020564 -0.000054514 -0.000040047 18 6 -0.000128510 -0.000088387 0.000217411 19 8 0.000056491 0.000049776 -0.000058113 20 6 -0.000060424 -0.000006723 -0.000031159 21 7 -0.000163161 0.000024103 -0.000013127 22 6 0.000089635 -0.000029645 -0.000176611 23 1 -0.000000217 -0.000001760 -0.000001939 24 1 -0.000027040 -0.000001581 0.000014648 25 1 -0.000018201 -0.000002292 0.000012176 26 1 0.000013929 0.000002304 -0.000008032 27 1 0.000040498 0.000005409 -0.000019469 28 1 0.000027749 0.000007591 -0.000018100 29 1 0.000000858 0.000003987 0.000004477 30 1 0.000000380 0.000008171 0.000012568 31 1 -0.000001353 0.000005020 0.000009926 32 1 -0.000002410 -0.000004210 -0.000000470 33 1 -0.000002753 -0.000007846 -0.000007747 34 1 -0.000017923 -0.000007766 0.000021343 35 1 0.000005888 -0.000006668 0.000022767 36 1 -0.000017308 -0.000020196 0.000032181 37 1 -0.000001551 0.000073117 -0.000014070 38 1 0.000002865 -0.000047681 0.000048025 39 1 0.000044581 -0.000027825 -0.000085746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240198 RMS 0.000061570 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000473 Magnitude of corrector gradient = 0.0006603754 Magnitude of analytic gradient = 0.0006659866 Magnitude of difference = 0.0000579183 Angle between gradients (degrees)= 4.9819 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0001823060 Current lowest Hessian eigenvalue = 0.0000204924 Pt 37 Step number 26 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913982 -1.380977 -0.657100 2 16 0 1.094759 0.005192 -1.504710 3 7 0 -0.449984 -0.168048 -1.190996 4 6 0 -0.883044 -0.580616 0.131512 5 6 0 -2.394066 -0.724072 0.207054 6 13 0 1.305174 2.551635 0.392514 7 8 0 1.791920 1.199084 -0.698586 8 6 0 1.654491 -2.649888 -1.165497 9 6 0 2.188577 -3.760556 -0.527088 10 6 0 2.963783 -3.599730 0.616977 11 6 0 3.214418 -2.327918 1.116523 12 6 0 2.694649 -1.208050 0.476019 13 6 0 -2.958170 -1.619693 1.109330 14 6 0 -4.338962 -1.740330 1.199644 15 6 0 -5.156667 -0.963884 0.387949 16 6 0 -4.591338 -0.070616 -0.514830 17 6 0 -3.211169 0.051112 -0.608423 18 6 0 2.811264 3.188931 1.430455 19 8 0 0.125331 3.610960 -0.250765 20 6 0 -0.426361 0.462790 1.078499 21 7 0 0.076795 1.357023 1.606269 22 6 0 -1.139783 3.404106 -0.804481 23 1 0 -0.415147 -1.518644 0.468983 24 1 0 1.034305 -2.766770 -2.048012 25 1 0 1.998408 -4.751639 -0.922066 26 1 0 3.377597 -4.468574 1.115576 27 1 0 3.821439 -2.202554 2.005591 28 1 0 2.897005 -0.208365 0.839253 29 1 0 -2.318660 -2.231392 1.738522 30 1 0 -4.774396 -2.444124 1.899495 31 1 0 -6.234289 -1.059173 0.456563 32 1 0 -5.227570 0.532624 -1.152140 33 1 0 -2.751927 0.727142 -1.318617 34 1 0 2.489754 3.895051 2.201671 35 1 0 3.540454 3.705234 0.798464 36 1 0 3.338266 2.370248 1.931038 37 1 0 -1.851500 3.016101 -0.059643 38 1 0 -1.115464 2.690247 -1.639918 39 1 0 -1.538640 4.352865 -1.179027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819625 0.000000 3 N 2.710088 1.585768 0.000000 4 C 3.014273 2.632888 1.451475 0.000000 5 C 4.442698 3.953968 2.458284 1.519695 0.000000 6 Al 4.115553 3.182469 3.603438 3.829807 4.944596 7 O 2.583280 1.600390 2.671638 3.318407 4.694804 8 C 1.391380 2.734560 3.254074 3.521818 4.688654 9 C 2.398895 4.041416 4.506538 4.469969 5.546153 10 C 2.765541 4.581514 5.167109 4.914143 6.094586 11 C 2.394487 4.099661 4.839166 4.562072 5.903774 12 C 1.386832 2.820442 3.707999 3.648594 5.118749 13 C 5.187979 5.089174 3.699969 2.518324 1.390846 14 C 6.532683 6.315513 4.828186 3.798581 2.408451 15 C 7.159621 6.603150 5.027851 4.298431 2.778885 16 C 6.637506 5.772115 4.197322 3.798593 2.403358 17 C 5.321694 4.398461 2.830471 2.523243 1.390530 18 C 5.103633 4.658088 5.364426 5.435500 6.625992 19 O 5.318254 3.938748 3.936487 4.328079 5.034825 20 C 3.448041 3.032519 2.355657 1.481229 2.457625 21 N 3.999343 3.541453 3.229246 2.617374 3.520499 22 C 5.678400 4.127483 3.658621 4.101221 4.431511 23 H 2.590725 2.915023 2.140293 1.101232 2.148505 24 H 2.151485 2.825350 3.113028 3.633981 4.583848 25 H 3.382113 4.876832 5.203484 5.177858 6.065478 26 H 3.849390 5.664966 6.202030 5.851295 6.939654 27 H 3.376878 4.962978 5.709855 5.317426 6.637254 28 H 2.140193 2.964432 3.914827 3.863707 5.353602 29 H 4.937355 5.212705 4.041215 2.714505 2.150138 30 H 7.238844 7.213511 5.782058 4.662730 3.389529 31 H 8.230317 7.661227 6.080028 5.382425 3.862883 32 H 7.410041 6.354080 4.828849 4.664974 3.384589 33 H 5.162604 3.918269 2.473175 2.702930 2.135828 34 H 6.028313 5.551060 6.054835 5.974355 7.011882 35 H 5.534765 4.997634 5.906257 6.195214 7.428798 36 H 4.774802 4.736156 5.526381 5.455763 6.738439 37 H 5.819804 4.453564 3.658281 3.729722 3.788721 38 H 5.168979 3.480357 2.968880 3.727001 4.087017 39 H 6.713416 5.093439 4.650159 5.146510 5.331817 6 7 8 9 10 6 Al 0.000000 7 O 1.804665 0.000000 8 C 5.441072 3.879624 0.000000 9 C 6.439706 4.978431 1.387947 0.000000 10 C 6.375003 5.112004 2.407002 1.391292 0.000000 11 C 5.289559 4.214008 2.782922 2.409618 1.389198 12 C 4.009095 2.826466 2.419793 2.788838 2.410899 13 C 6.007488 5.811834 5.245263 5.809489 6.263583 14 C 7.136435 7.059118 6.507125 7.047814 7.558238 15 C 7.356242 7.358114 7.186632 7.912729 8.540600 16 C 6.516773 6.510905 6.788697 7.719006 8.415194 17 C 5.258503 5.133894 5.592887 6.610044 7.277382 18 C 1.936950 3.087292 6.493759 7.246729 6.838928 19 O 1.711143 2.965672 6.509477 7.659803 7.797682 20 C 2.798582 2.936141 4.365115 5.220388 5.311322 21 N 2.099813 2.877317 5.121245 5.932997 5.820893 22 C 2.852599 3.669907 6.677511 7.904891 8.240966 23 H 4.419562 3.690583 2.869606 3.577387 3.971144 24 H 5.857898 4.257103 1.084953 2.152478 3.393946 25 H 7.452952 5.958496 2.143570 1.083705 2.151161 26 H 7.355344 6.158563 3.388216 2.147884 1.083851 27 H 5.615685 4.796109 3.866727 3.392355 2.148470 28 H 3.217312 2.359464 3.394687 3.871281 3.399298 29 H 6.149899 5.882562 4.939069 5.271292 5.570854 30 H 8.011852 7.946036 7.125104 7.490280 7.928410 31 H 8.359757 8.417489 8.209403 8.899983 9.543829 32 H 7.009929 7.065629 7.582304 8.591934 9.343682 33 H 4.766215 4.610174 5.553764 6.721200 7.425475 34 H 2.545789 4.020783 7.407544 8.132966 7.675135 35 H 2.547953 3.402840 6.913869 7.702122 7.329938 36 H 2.556055 3.267680 6.133954 6.704545 6.124348 37 H 3.222541 4.121202 6.754134 7.903405 8.210602 38 H 3.163777 3.400376 6.034466 7.332662 7.829281 39 H 3.715031 4.611918 7.696416 8.952361 9.313496 11 12 13 14 15 11 C 0.000000 12 C 1.390867 0.000000 13 C 6.213089 5.703060 0.000000 14 C 7.576657 7.090743 1.388992 0.000000 15 C 8.512725 7.855605 2.404967 1.389373 0.000000 16 C 8.287736 7.440507 2.775748 2.406462 1.390157 17 C 7.065649 6.135160 2.409621 2.783934 2.409966 18 C 5.540462 4.500888 7.517471 8.687729 9.045476 19 O 6.832439 5.509308 6.222345 7.118280 7.016884 20 C 4.587458 3.591015 3.278375 4.491867 4.988793 21 N 4.864496 3.835391 4.280047 5.409053 5.853208 22 C 7.450197 6.133069 5.675189 6.380948 6.052817 23 H 3.774649 3.125275 2.624352 3.997417 4.774552 24 H 3.867785 3.399570 5.217705 6.361828 6.892927 25 H 3.392484 3.872520 6.205104 7.330204 8.201117 26 H 2.146866 3.392118 6.946805 8.185088 9.254510 27 H 1.083805 2.144362 6.863389 8.213121 9.206382 28 H 2.161050 1.082709 6.028919 7.405135 8.101612 29 H 5.568767 5.270143 1.085832 2.147825 3.388939 30 H 8.027933 7.703297 2.145396 1.083845 2.149887 31 H 9.556324 8.930200 3.387218 2.146720 1.084000 32 H 9.197647 8.272992 3.859650 3.389223 2.148590 33 H 7.131660 6.052344 3.383061 3.866360 3.399223 34 H 6.358304 5.390872 7.828505 8.910272 9.239405 35 H 6.050321 4.995971 8.407354 9.586466 9.879732 36 H 4.769858 3.916062 7.499329 8.739086 9.255347 37 H 7.456906 6.228793 4.907322 5.513340 5.192760 38 H 7.178289 5.847296 5.434107 6.171229 5.813454 39 H 8.514340 7.182179 6.551572 7.115259 6.619166 16 17 18 19 20 16 C 0.000000 17 C 1.388684 0.000000 18 C 8.319093 7.090321 0.000000 19 O 5.989215 4.892103 3.196693 0.000000 20 C 4.491131 3.281820 4.247109 3.461544 0.000000 21 N 5.322470 4.173845 3.296076 2.920816 1.153846 22 C 4.906203 3.946094 4.544449 1.396389 3.564538 23 H 4.528273 3.382703 5.787523 5.207975 2.073093 24 H 6.423999 5.294991 7.122338 6.688182 4.726380 25 H 8.093366 7.092564 8.321523 8.596053 6.088680 26 H 9.246848 8.173835 7.684873 8.816065 6.228147 27 H 9.037285 7.833879 5.515374 7.249091 5.099742 28 H 7.611031 6.282745 3.449419 4.843300 3.398889 29 H 3.861556 3.393309 7.469333 6.638030 3.357833 30 H 3.390578 3.867756 9.460103 8.080531 5.294298 31 H 2.149450 3.392076 10.040761 7.921819 6.036158 32 H 1.083907 2.143212 8.851476 6.240367 5.294548 33 H 2.160076 1.082726 6.675844 4.211333 3.350269 34 H 8.558491 7.427855 1.093959 3.418427 4.641730 35 H 9.061337 7.804894 1.094395 3.573910 5.131032 36 H 8.649781 7.397456 1.094785 4.077080 4.305535 37 H 4.152316 3.307722 4.898126 2.073221 3.137800 38 H 4.579289 3.524344 5.009498 2.077747 3.581371 39 H 5.415469 4.650594 5.204403 2.044723 4.633171 21 22 23 24 25 21 N 0.000000 22 C 3.388558 0.000000 23 H 3.131276 5.136174 0.000000 24 H 5.592519 6.659786 3.161328 0.000000 25 H 6.884825 8.739465 4.267612 2.477287 0.000000 26 H 6.713691 9.277523 4.848203 4.288991 2.476747 27 H 5.181931 7.996554 4.558241 4.951580 4.288642 28 H 3.315469 5.661048 3.581100 4.283851 4.954902 29 H 4.316529 6.294081 2.396477 5.085946 5.662813 30 H 6.169988 7.397547 4.680377 7.030499 7.691339 31 H 6.854897 6.889491 5.837267 7.875357 9.127552 32 H 6.035292 5.007622 5.476784 7.134401 8.954950 33 H 4.117448 3.166935 3.701299 5.203364 7.262229 34 H 3.552247 4.738303 6.383475 8.034799 9.206758 35 H 4.261875 4.956282 6.560811 7.501336 8.766803 36 H 3.430640 5.348350 5.599035 6.894202 7.788241 37 H 3.040744 1.100851 4.786071 6.761885 8.712253 38 H 3.706305 1.099155 4.759483 5.879378 8.098961 39 H 4.398020 1.095224 6.201032 7.619999 9.770810 26 27 28 29 30 26 H 0.000000 27 H 2.474665 0.000000 28 H 4.296127 2.488316 0.000000 29 H 6.151455 6.145973 5.666082 0.000000 30 H 8.436108 8.599884 8.060591 2.470183 0.000000 31 H 10.219915 10.238383 9.178826 4.283650 2.476172 32 H 10.208008 9.966797 8.397823 4.945450 4.287059 33 H 8.395941 7.927334 6.118987 4.276300 4.950107 34 H 8.480453 6.244407 4.342816 7.801837 9.645949 35 H 8.181578 6.036396 3.966352 8.393835 10.400174 36 H 6.887381 4.598863 2.834775 7.294722 9.433687 37 H 9.205703 7.980088 5.809776 5.566671 6.495815 38 H 8.889830 7.848711 5.536077 6.089670 7.230283 39 H 10.356273 9.046865 6.674820 7.243823 8.133049 31 32 33 34 35 31 H 0.000000 32 H 2.476939 0.000000 33 H 4.297561 2.488848 0.000000 34 H 10.183254 9.061515 7.064226 0.000000 35 H 10.879433 9.526204 7.276340 1.763232 0.000000 36 H 10.274668 9.287432 7.095808 1.765853 1.762326 37 H 6.006927 4.331173 2.763171 4.973186 5.503128 38 H 6.682496 4.669334 2.575854 5.404346 5.352894 39 H 7.349451 5.310666 3.825888 5.278889 5.488815 36 37 38 39 36 H 0.000000 37 H 5.595856 0.000000 38 H 5.717502 1.773471 0.000000 39 H 6.114530 1.771395 1.776456 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882275 0.2198452 0.1473387 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7690020674 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7379117780 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46514170 A.U. after 6 cycles Convg = 0.6427D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14835189D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015098 0.000013800 -0.000012560 2 16 0.000013688 0.000039659 0.000018222 3 7 0.000003183 -0.000036292 -0.000034427 4 6 -0.000011173 -0.000026187 -0.000032048 5 6 -0.000010775 -0.000029898 -0.000028338 6 13 -0.000108227 -0.000008610 0.000143589 7 8 -0.000045986 0.000011403 0.000069511 8 6 -0.000121772 -0.000004833 0.000086002 9 6 -0.000083130 0.000003881 0.000055167 10 6 0.000114230 0.000021029 -0.000065584 11 6 0.000251113 0.000038489 -0.000165197 12 6 0.000202355 0.000031388 -0.000131279 13 6 -0.000000776 0.000020826 0.000031468 14 6 -0.000000172 0.000050236 0.000078119 15 6 -0.000010393 0.000027205 0.000066270 16 6 -0.000020227 -0.000027859 0.000003319 17 6 -0.000020012 -0.000055915 -0.000042973 18 6 -0.000126448 -0.000094062 0.000232953 19 8 0.000052178 0.000050411 -0.000063393 20 6 -0.000062048 -0.000009421 -0.000033461 21 7 -0.000160475 0.000028965 -0.000012578 22 6 0.000026835 -0.000020788 -0.000203125 23 1 -0.000000229 -0.000001483 -0.000001483 24 1 -0.000024595 -0.000002005 0.000013343 25 1 -0.000017155 -0.000002282 0.000010116 26 1 0.000012708 0.000002485 -0.000007603 27 1 0.000034801 0.000004878 -0.000020603 28 1 0.000025154 0.000004687 -0.000017030 29 1 0.000000493 0.000003578 0.000003903 30 1 0.000000522 0.000007565 0.000010765 31 1 -0.000000927 0.000004385 0.000008993 32 1 -0.000002334 -0.000003773 -0.000000501 33 1 -0.000004098 -0.000008499 -0.000006546 34 1 -0.000015537 -0.000006961 0.000017757 35 1 0.000002233 -0.000009302 0.000024707 36 1 -0.000018264 -0.000013775 0.000026611 37 1 0.000046037 0.000100941 -0.000083654 38 1 -0.000006469 0.000015933 0.000113367 39 1 0.000070595 -0.000119797 -0.000051801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251113 RMS 0.000065062 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000707 Magnitude of corrector gradient = 0.0006739355 Magnitude of analytic gradient = 0.0007037568 Magnitude of difference = 0.0002115317 Angle between gradients (degrees)= 17.4907 Pt 37 Step number 27 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913992 -1.380975 -0.657123 2 16 0 1.094758 0.005203 -1.504714 3 7 0 -0.449984 -0.168060 -1.191019 4 6 0 -0.883044 -0.580649 0.131481 5 6 0 -2.394065 -0.724112 0.207028 6 13 0 1.305136 2.551625 0.392542 7 8 0 1.791915 1.199080 -0.698550 8 6 0 1.654254 -2.649919 -1.165356 9 6 0 2.188399 -3.760572 -0.526973 10 6 0 2.963925 -3.599697 0.616899 11 6 0 3.214803 -2.327853 1.116280 12 6 0 2.694963 -1.207999 0.475805 13 6 0 -2.958162 -1.619643 1.109403 14 6 0 -4.338955 -1.740229 1.199784 15 6 0 -5.156668 -0.963824 0.388056 16 6 0 -4.591346 -0.070660 -0.514837 17 6 0 -3.211174 0.051015 -0.608500 18 6 0 2.811002 3.188726 1.430973 19 8 0 0.125346 3.610972 -0.250813 20 6 0 -0.426406 0.462778 1.078466 21 7 0 0.076681 1.357047 1.606248 22 6 0 -1.139648 3.404149 -0.804832 23 1 0 -0.415133 -1.518669 0.468956 24 1 0 1.033793 -2.766834 -2.047695 25 1 0 1.998016 -4.751683 -0.921809 26 1 0 3.377812 -4.468527 1.115462 27 1 0 3.822120 -2.202451 2.005162 28 1 0 2.897531 -0.208280 0.838861 29 1 0 -2.318646 -2.231291 1.738639 30 1 0 -4.774383 -2.443929 1.899737 31 1 0 -6.234291 -1.059054 0.456747 32 1 0 -5.227585 0.532541 -1.152176 33 1 0 -2.751923 0.726962 -1.318774 34 1 0 2.489243 3.894982 2.201973 35 1 0 3.540707 3.704769 0.799319 36 1 0 3.337497 2.369930 1.931974 37 1 0 -1.850480 3.012797 -0.061652 38 1 0 -1.114711 2.693432 -1.642262 39 1 0 -1.539888 4.353043 -1.176016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819628 0.000000 3 N 2.710091 1.585766 0.000000 4 C 3.014271 2.632880 1.451474 0.000000 5 C 4.442700 3.953966 2.458288 1.519695 0.000000 6 Al 4.115561 3.182468 3.603442 3.829807 4.944589 7 O 2.583274 1.600397 2.671649 3.318402 4.694802 8 C 1.391396 2.734570 3.253936 3.521583 4.688396 9 C 2.398900 4.041422 4.506458 4.469814 5.545973 10 C 2.765541 4.581520 5.167153 4.914209 6.094673 11 C 2.394503 4.099677 4.839319 4.562335 5.904077 12 C 1.386853 2.820455 3.708162 3.648871 5.119042 13 C 5.188011 5.089193 3.699998 2.518323 1.390849 14 C 6.532726 6.315543 4.828224 3.798581 2.408455 15 C 7.159654 6.603175 5.027881 4.298432 2.778886 16 C 6.637514 5.772122 4.197331 3.798594 2.403358 17 C 5.321680 4.398448 2.830457 2.523244 1.390531 18 C 5.103620 4.658173 5.364409 5.435333 6.625788 19 O 5.318259 3.938730 3.936505 4.328127 5.034879 20 C 3.448065 3.032513 2.355647 1.481228 2.457600 21 N 3.999416 3.541476 3.229246 2.617379 3.520458 22 C 5.678376 4.127377 3.658614 4.101358 4.431700 23 H 2.590721 2.915018 2.140298 1.101232 2.148511 24 H 2.151522 2.825373 3.112735 3.633522 4.583307 25 H 3.382128 4.876845 5.203343 5.177591 6.065144 26 H 3.849390 5.664973 6.202088 5.851385 6.939774 27 H 3.376912 4.963010 5.710096 5.317846 6.637750 28 H 2.140217 2.964440 3.915084 3.864167 5.354090 29 H 4.937402 5.212732 4.041252 2.714503 2.150142 30 H 7.238907 7.213554 5.782109 4.662732 3.389536 31 H 8.230361 7.661261 6.080066 5.382426 3.862885 32 H 7.410044 6.354085 4.828853 4.664977 3.384590 33 H 5.162552 3.918222 2.473117 2.702924 2.135825 34 H 6.028355 5.551081 6.054731 5.974155 7.011600 35 H 5.534638 4.997802 5.906425 6.195190 7.428816 36 H 4.774838 4.736310 5.526254 5.455332 6.737903 37 H 5.816448 4.449997 3.654409 3.726404 3.785784 38 H 5.171492 3.482420 2.972140 3.730876 4.090993 39 H 6.713978 5.094420 4.650644 5.146097 5.331035 6 7 8 9 10 6 Al 0.000000 7 O 1.804664 0.000000 8 C 5.441046 3.879646 0.000000 9 C 6.439680 4.978432 1.387946 0.000000 10 C 6.375004 5.111973 2.407020 1.391317 0.000000 11 C 5.289606 4.213962 2.782967 2.409662 1.389212 12 C 4.009154 2.826417 2.419838 2.788871 2.410906 13 C 6.007418 5.811808 5.245033 5.809336 6.263727 14 C 7.136344 7.059091 6.506918 7.047682 7.558401 15 C 7.356175 7.358102 7.186422 7.912590 8.540738 16 C 6.516764 6.510914 6.788466 7.718843 8.415286 17 C 5.258534 5.133912 5.592631 6.609858 7.277441 18 C 1.936975 3.087410 6.493748 7.246649 6.838771 19 O 1.711148 2.965660 6.509432 7.659772 7.797704 20 C 2.798573 2.936132 4.364947 5.220280 5.311411 21 N 2.099810 2.877338 5.121162 5.932960 5.821022 22 C 2.852625 3.669835 6.677395 7.904830 8.241025 23 H 4.419553 3.690567 2.869332 3.577203 3.971221 24 H 5.857848 4.257160 1.084971 2.152492 3.393983 25 H 7.452912 5.958515 2.143572 1.083717 2.151202 26 H 7.355347 6.158529 3.388233 2.147905 1.083852 27 H 5.615780 4.796062 3.866789 3.392417 2.148505 28 H 3.217452 2.359382 3.394734 3.871323 3.399321 29 H 6.149801 5.882520 4.938863 5.271162 5.571031 30 H 8.011726 7.945998 7.124929 7.490181 7.928612 31 H 8.359670 8.417473 8.209215 8.899865 9.543987 32 H 7.009943 7.065651 7.582080 8.591771 9.343760 33 H 4.766312 4.610210 5.553491 6.720989 7.425478 34 H 2.545734 4.020845 7.407553 8.132968 7.675155 35 H 2.548134 3.402993 6.913806 7.701889 7.329473 36 H 2.556042 3.267931 6.133974 6.704468 6.124167 37 H 3.221317 4.118524 6.750383 7.899848 8.207557 38 H 3.164837 3.401786 6.037052 7.335432 7.832148 39 H 3.714788 4.612631 7.697021 8.952772 9.313697 11 12 13 14 15 11 C 0.000000 12 C 1.390869 0.000000 13 C 6.213462 5.703395 0.000000 14 C 7.577040 7.091080 1.388992 0.000000 15 C 8.513073 7.855917 2.404967 1.389374 0.000000 16 C 8.288029 7.440780 2.775751 2.406467 1.390160 17 C 7.065909 6.135412 2.409628 2.783943 2.409973 18 C 5.540283 4.500778 7.517119 8.687343 9.045171 19 O 6.832520 5.509390 6.222342 7.118256 7.016879 20 C 4.587750 3.591328 3.278296 4.491770 4.988711 21 N 4.864809 3.835722 4.279931 5.408897 5.853065 22 C 7.450354 6.133203 5.675365 6.381118 6.052984 23 H 3.774950 3.125582 2.624379 3.997446 4.774573 24 H 3.867848 3.399633 5.217185 6.361326 6.892426 25 H 3.392540 3.872564 6.204772 7.329885 8.200800 26 H 2.146871 3.392121 6.946995 8.185305 9.254697 27 H 1.083822 2.144377 6.863984 8.213734 9.206946 28 H 2.161067 1.082719 6.029450 7.405664 8.102110 29 H 5.569176 5.270499 1.085832 2.147825 3.388940 30 H 8.028349 7.703652 2.145399 1.083848 2.149891 31 H 9.556684 8.930516 3.387217 2.146719 1.084001 32 H 9.197917 8.273245 3.859652 3.389228 2.148593 33 H 7.131845 6.052533 3.383066 3.866373 3.399239 34 H 6.358368 5.390955 7.828092 8.909785 9.238953 35 H 6.049728 4.995521 8.407188 9.586315 9.879738 36 H 4.769652 3.915974 7.498575 8.738273 9.254644 37 H 7.454338 6.226157 4.904878 5.511351 5.191014 38 H 7.181055 5.849870 5.438068 6.174975 5.816797 39 H 8.514464 7.182455 6.550391 7.113871 6.617892 16 17 18 19 20 16 C 0.000000 17 C 1.388688 0.000000 18 C 8.318926 7.090225 0.000000 19 O 5.989266 4.892198 3.196786 0.000000 20 C 4.491091 3.281819 4.246865 3.461580 0.000000 21 N 5.322389 4.173825 3.295798 2.920826 1.153849 22 C 4.906385 3.946298 4.544543 1.396397 3.564714 23 H 4.528281 3.382701 5.787313 5.208013 2.073104 24 H 6.423488 5.294460 7.122380 6.688084 4.726040 25 H 8.093039 7.092230 8.321456 8.595995 6.088474 26 H 9.246977 8.173925 7.684682 8.816096 6.228259 27 H 9.037773 7.834319 5.515146 7.249237 5.100214 28 H 7.611485 6.283180 3.449310 4.843458 3.399453 29 H 3.861559 3.393316 7.468905 6.638001 3.357739 30 H 3.390586 3.867768 9.459631 8.080473 5.294180 31 H 2.149457 3.392085 10.040422 7.921791 6.036061 32 H 1.083907 2.143214 8.851377 6.240438 5.294521 33 H 2.160091 1.082730 6.675892 4.211500 3.350311 34 H 8.558161 7.427624 1.093969 3.418308 4.641476 35 H 9.061520 7.805111 1.094420 3.574390 5.130927 36 H 8.649272 7.397057 1.094817 4.077089 4.304958 37 H 4.150353 3.304948 4.897785 2.073037 3.135355 38 H 4.582388 3.527915 5.010121 2.077439 3.584960 39 H 5.414583 4.650023 5.204063 2.044426 4.632137 21 22 23 24 25 21 N 0.000000 22 C 3.388715 0.000000 23 H 3.131302 5.136301 0.000000 24 H 5.592295 6.659549 3.160829 0.000000 25 H 6.884706 8.739349 4.267305 2.477291 0.000000 26 H 6.713840 9.277608 4.848306 4.289026 2.476790 27 H 5.182420 7.996823 4.558706 4.951661 4.288718 28 H 3.316071 5.661288 3.581576 4.283914 4.954956 29 H 4.316397 6.294240 2.396516 5.085468 5.662502 30 H 6.169796 7.397703 4.680417 7.030036 7.691050 31 H 6.854725 6.889640 5.837293 7.874883 9.127256 32 H 6.035226 5.007795 5.476790 7.133912 8.954631 33 H 4.117495 3.167159 3.701274 5.202844 7.261891 34 H 3.551966 4.738211 6.383288 8.034787 9.206744 35 H 4.261738 4.956753 6.560648 7.501450 8.766627 36 H 3.430007 5.348321 5.598558 6.894284 7.788174 37 H 3.039300 1.100342 4.782881 6.757776 8.708498 38 H 3.709199 1.098650 4.763238 5.881747 8.101719 39 H 4.396622 1.094701 6.200646 7.620782 9.771255 26 27 28 29 30 26 H 0.000000 27 H 2.474687 0.000000 28 H 4.296147 2.488341 0.000000 29 H 6.151684 6.146615 5.666628 0.000000 30 H 8.436372 8.600541 8.061132 2.470185 0.000000 31 H 10.220124 10.238962 9.179324 4.283650 2.476172 32 H 10.208121 9.967253 8.398247 4.945453 4.287067 33 H 8.395967 7.927677 6.119346 4.276303 4.950123 34 H 8.480468 6.244516 4.342987 7.801391 9.645383 35 H 8.181029 6.035602 3.965753 8.393518 10.399910 36 H 6.887148 4.598574 2.834720 7.293872 9.432756 37 H 9.202763 7.978027 5.807742 5.564233 6.494007 38 H 8.892775 7.851475 5.538410 6.093672 7.234047 39 H 10.356387 9.046852 6.675035 7.242592 8.131485 31 32 33 34 35 31 H 0.000000 32 H 2.476946 0.000000 33 H 4.297582 2.488867 0.000000 34 H 10.182747 9.061223 7.064123 0.000000 35 H 10.879427 9.526506 7.276733 1.763291 0.000000 36 H 10.273915 9.287013 7.095614 1.765848 1.762383 37 H 6.005540 4.329637 2.760072 4.973474 5.503180 38 H 6.685587 4.671763 2.579168 5.404660 5.353227 39 H 7.348069 5.309983 3.825947 5.277739 5.489504 36 37 38 39 36 H 0.000000 37 H 5.594901 0.000000 38 H 5.718563 1.772477 0.000000 39 H 6.114018 1.770461 1.775520 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882293 0.2198414 0.1473393 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7682244480 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7371353514 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46514158 A.U. after 7 cycles Convg = 0.6389D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14834553D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020848 0.000009063 -0.000004980 2 16 0.000014283 0.000044695 0.000021564 3 7 0.000000528 -0.000027109 -0.000033080 4 6 -0.000010460 -0.000025242 -0.000032424 5 6 -0.000011618 -0.000030959 -0.000026615 6 13 -0.000111156 -0.000004421 0.000144774 7 8 -0.000043735 0.000009868 0.000066749 8 6 -0.000124362 0.000003897 0.000087797 9 6 -0.000075919 0.000002889 0.000069061 10 6 0.000108756 0.000026574 -0.000074649 11 6 0.000253476 0.000030914 -0.000168337 12 6 0.000197113 0.000031673 -0.000146104 13 6 -0.000000755 0.000022732 0.000030976 14 6 0.000000185 0.000051243 0.000079006 15 6 -0.000009579 0.000028638 0.000065203 16 6 -0.000019948 -0.000029390 0.000003972 17 6 -0.000020551 -0.000056415 -0.000041475 18 6 -0.000113933 -0.000099549 0.000231894 19 8 0.000065404 0.000048059 -0.000048943 20 6 -0.000059413 -0.000005981 -0.000030707 21 7 -0.000163152 0.000021606 -0.000014056 22 6 0.000250086 -0.000014258 -0.000122069 23 1 -0.000000540 -0.000001148 -0.000001292 24 1 -0.000016417 0.000001288 0.000022809 25 1 -0.000013297 0.000003920 0.000014553 26 1 0.000011377 0.000002073 -0.000007972 27 1 0.000026426 0.000001674 -0.000029326 28 1 0.000020733 -0.000002831 -0.000018157 29 1 0.000000478 0.000003733 0.000003151 30 1 0.000001210 0.000008065 0.000008680 31 1 -0.000000143 0.000004271 0.000007828 32 1 -0.000002422 -0.000003802 -0.000000306 33 1 -0.000000123 -0.000005301 -0.000006459 34 1 -0.000011667 -0.000007046 0.000012157 35 1 -0.000011581 -0.000017766 0.000035629 36 1 -0.000025282 -0.000000722 0.000015289 37 1 -0.000136526 -0.000003330 0.000167924 38 1 0.000034653 -0.000210250 -0.000126066 39 1 -0.000022976 0.000188648 -0.000155999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253476 RMS 0.000074410 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000005096 Magnitude of corrector gradient = 0.0006865098 Magnitude of analytic gradient = 0.0008048633 Magnitude of difference = 0.0004182854 Angle between gradients (degrees)= 31.3118 Pt 37 Step number 28 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913972 -1.380985 -0.657095 2 16 0 1.094755 0.005185 -1.504716 3 7 0 -0.449985 -0.168018 -1.190974 4 6 0 -0.883036 -0.580597 0.131535 5 6 0 -2.394056 -0.724050 0.207077 6 13 0 1.305202 2.551631 0.392478 7 8 0 1.791949 1.199084 -0.698627 8 6 0 1.654567 -2.649886 -1.165544 9 6 0 2.188625 -3.760557 -0.527116 10 6 0 2.963709 -3.599746 0.617021 11 6 0 3.214258 -2.327944 1.116620 12 6 0 2.694521 -1.208073 0.476096 13 6 0 -2.958168 -1.619703 1.109315 14 6 0 -4.338960 -1.740357 1.199596 15 6 0 -5.156656 -0.963900 0.387903 16 6 0 -4.591319 -0.070595 -0.514834 17 6 0 -3.211150 0.051154 -0.608390 18 6 0 2.811337 3.188989 1.430306 19 8 0 0.125295 3.610929 -0.250729 20 6 0 -0.426317 0.462791 1.078520 21 7 0 0.076890 1.357001 1.606279 22 6 0 -1.139841 3.404097 -0.804391 23 1 0 -0.415143 -1.518631 0.468993 24 1 0 1.034523 -2.766755 -2.048142 25 1 0 1.998559 -4.751627 -0.922153 26 1 0 3.377472 -4.468596 1.115650 27 1 0 3.821106 -2.202599 2.005788 28 1 0 2.896756 -0.208410 0.839426 29 1 0 -2.318664 -2.231430 1.738484 30 1 0 -4.774401 -2.444204 1.899386 31 1 0 -6.234277 -1.059224 0.456464 32 1 0 -5.227545 0.532659 -1.152136 33 1 0 -2.751896 0.727230 -1.318533 34 1 0 2.489932 3.895119 2.201542 35 1 0 3.540349 3.705337 0.798178 36 1 0 3.338511 2.370371 1.930753 37 1 0 -1.851838 3.016747 -0.059042 38 1 0 -1.115585 2.689448 -1.639536 39 1 0 -1.538427 4.353017 -1.179668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819627 0.000000 3 N 2.710094 1.585767 0.000000 4 C 3.014267 2.632890 1.451476 0.000000 5 C 4.442686 3.953963 2.458277 1.519694 0.000000 6 Al 4.115540 3.182455 3.603400 3.829794 4.944590 7 O 2.583287 1.600392 2.671637 3.318429 4.694825 8 C 1.391374 2.734562 3.254145 3.521903 4.688740 9 C 2.398894 4.041419 4.506585 4.470019 5.546205 10 C 2.765541 4.581515 5.167099 4.914102 6.094532 11 C 2.394481 4.099656 4.839106 4.561954 5.903637 12 C 1.386823 2.820437 3.707932 3.648474 5.118620 13 C 5.187960 5.089165 3.699959 2.518327 1.390845 14 C 6.532657 6.315495 4.828168 3.798581 2.408449 15 C 7.159592 6.603126 5.027825 4.298427 2.778882 16 C 6.637482 5.772092 4.197297 3.798587 2.403357 17 C 5.321679 4.398447 2.830454 2.523235 1.390529 18 C 5.103643 4.658070 5.364404 5.435529 6.626031 19 O 5.318242 3.938747 3.936426 4.328018 5.034754 20 C 3.448018 3.032520 2.355650 1.481227 2.457642 21 N 3.999287 3.541432 3.229226 2.617367 3.520527 22 C 5.678422 4.127527 3.658600 4.101181 4.431447 23 H 2.590713 2.915019 2.140294 1.101231 2.148501 24 H 2.151465 2.825347 3.113187 3.634186 4.584082 25 H 3.382106 4.876833 5.203567 5.177967 6.065608 26 H 3.849389 5.664965 6.202009 5.851235 6.939572 27 H 3.376856 4.962956 5.709731 5.317204 6.636995 28 H 2.140180 2.964428 3.914695 3.863477 5.353358 29 H 4.937333 5.212698 4.041207 2.714510 2.150136 30 H 7.238809 7.213488 5.782034 4.662730 3.389525 31 H 8.230279 7.661194 6.079994 5.382420 3.862878 32 H 7.410018 6.354056 4.828823 4.664967 3.384588 33 H 5.162595 3.918257 2.473162 2.702914 2.135825 34 H 6.028333 5.551077 6.054863 5.974435 7.011986 35 H 5.534762 4.997537 5.906130 6.195157 7.428730 36 H 4.774823 4.736137 5.526419 5.455901 6.738607 37 H 5.820571 4.454424 3.659125 3.730386 3.789246 38 H 5.168349 3.479806 2.968054 3.726119 4.086127 39 H 6.713488 5.093422 4.650225 5.146779 5.332145 6 7 8 9 10 6 Al 0.000000 7 O 1.804665 0.000000 8 C 5.441073 3.879621 0.000000 9 C 6.439705 4.978434 1.387948 0.000000 10 C 6.374990 5.112017 2.406995 1.391281 0.000000 11 C 5.289530 4.214025 2.782904 2.409599 1.389192 12 C 4.009062 2.826485 2.419775 2.788824 2.410896 13 C 6.007512 5.811869 5.245339 5.809530 6.263509 14 C 7.136467 7.059151 6.507188 7.047845 7.558154 15 C 7.356261 7.358135 7.186689 7.912756 8.540521 16 C 6.516766 6.510912 6.788760 7.719043 8.415132 17 C 5.258475 5.133896 5.592964 6.610093 7.277334 18 C 1.936945 3.087269 6.493768 7.246755 6.838974 19 O 1.711143 2.965695 6.509483 7.659799 7.797654 20 C 2.798582 2.936168 4.365165 5.220409 5.311258 21 N 2.099810 2.877317 5.121251 5.932975 5.820798 22 C 2.852618 3.669967 6.677564 7.904925 8.240955 23 H 4.419556 3.690605 2.869695 3.577440 3.971094 24 H 5.857911 4.257084 1.084939 2.152468 3.393925 25 H 7.452958 5.958491 2.143568 1.083698 2.151140 26 H 7.355329 6.158578 3.388208 2.147872 1.083850 27 H 5.615625 4.796122 3.866692 3.392319 2.148447 28 H 3.217240 2.359501 3.394664 3.871258 3.399280 29 H 6.149943 5.882607 4.939134 5.271322 5.570766 30 H 8.011910 7.946078 7.125147 7.490289 7.928308 31 H 8.359791 8.417511 8.209444 8.899995 9.543739 32 H 7.009912 7.065628 7.582364 8.591970 9.343625 33 H 4.766134 4.610147 5.553849 6.721259 7.425444 34 H 2.545831 4.020791 7.407577 8.133003 7.675165 35 H 2.547845 3.402739 6.913844 7.702152 7.330046 36 H 2.556069 3.267630 6.133980 6.704598 6.124432 37 H 3.222903 4.121912 6.754995 7.904195 8.211244 38 H 3.163587 3.400037 6.033813 7.331975 7.828579 39 H 3.715220 4.611952 7.696497 8.952476 9.313633 11 12 13 14 15 11 C 0.000000 12 C 1.390865 0.000000 13 C 6.212929 5.702920 0.000000 14 C 7.576493 7.090602 1.388991 0.000000 15 C 8.512569 7.855468 2.404966 1.389373 0.000000 16 C 8.287599 7.440381 2.775748 2.406462 1.390156 17 C 7.065524 6.135040 2.409621 2.783933 2.409964 18 C 5.540514 4.500924 7.517562 8.687833 9.045552 19 O 6.832389 5.509263 6.222296 7.118236 7.016830 20 C 4.587313 3.590869 3.278414 4.491915 4.988838 21 N 4.864325 3.835220 4.280107 5.409136 5.853292 22 C 7.450151 6.133033 5.675134 6.380889 6.052749 23 H 3.774514 3.125141 2.624348 3.997410 4.774541 24 H 3.867754 3.399539 5.217935 6.362045 6.893134 25 H 3.392457 3.872498 6.205236 7.330328 8.201233 26 H 2.146865 3.392117 6.946694 8.184965 9.254396 27 H 1.083788 2.144349 6.863088 8.212813 9.206092 28 H 2.161034 1.082698 6.028658 7.404875 8.101363 29 H 5.568595 5.270001 1.085831 2.147824 3.388938 30 H 8.027758 7.703153 2.145394 1.083842 2.149883 31 H 9.556163 8.930060 3.387217 2.146721 1.083999 32 H 9.197518 8.272873 3.859650 3.389223 2.148589 33 H 7.131553 6.052235 3.383059 3.866359 3.399223 34 H 6.358318 5.390880 7.828666 8.910458 9.239570 35 H 6.050473 4.996075 8.407352 9.586461 9.879676 36 H 4.769949 3.916122 7.499574 8.739351 9.255572 37 H 7.457428 6.229355 4.907718 5.513619 5.192989 38 H 7.177615 5.846664 5.433238 6.170413 5.812720 39 H 8.514469 7.182279 6.551984 7.115694 6.619552 16 17 18 19 20 16 C 0.000000 17 C 1.388683 0.000000 18 C 8.319121 7.090320 0.000000 19 O 5.989141 4.892012 3.196676 0.000000 20 C 4.491160 3.281830 4.247154 3.461495 0.000000 21 N 5.322530 4.173871 3.296111 2.920790 1.153844 22 C 4.906122 3.946006 4.544441 1.396384 3.564513 23 H 4.528263 3.382697 5.787572 5.207923 2.073086 24 H 6.424205 5.295209 7.122328 6.688216 4.726525 25 H 8.093483 7.092688 8.321542 8.596062 6.088751 26 H 9.246757 8.173763 7.684928 8.816029 6.228063 27 H 9.037028 7.833643 5.515436 7.249000 5.099484 28 H 7.610800 6.282521 3.449457 4.843221 3.398602 29 H 3.861555 3.393308 7.469459 6.638001 3.357879 30 H 3.390574 3.867752 9.460249 8.080510 5.294362 31 H 2.149446 3.392071 10.040857 7.921780 6.036214 32 H 1.083907 2.143212 8.851482 6.240286 5.294573 33 H 2.160078 1.082726 6.675772 4.211193 3.350240 34 H 8.558604 7.427928 1.093950 3.418466 4.641827 35 H 9.061219 7.804757 1.094376 3.573754 5.130998 36 H 8.649937 7.397573 1.094758 4.077083 4.305705 37 H 4.152612 3.308210 4.898268 2.073367 3.138288 38 H 4.578594 3.523528 5.009409 2.077905 3.580631 39 H 5.415764 4.650848 5.204553 2.044894 4.633580 21 22 23 24 25 21 N 0.000000 22 C 3.388564 0.000000 23 H 3.131258 5.136141 0.000000 24 H 5.592603 6.659894 3.161537 0.000000 25 H 6.884847 8.739523 4.267729 2.477284 0.000000 26 H 6.713579 9.277498 4.848132 4.288969 2.476722 27 H 5.181651 7.996445 4.557999 4.951532 4.288597 28 H 3.315150 5.660959 3.580863 4.283817 4.954871 29 H 4.316595 6.294045 2.396473 5.086155 5.662932 30 H 6.170096 7.397504 4.680367 7.030691 7.691441 31 H 6.855001 6.889432 5.837253 7.875542 9.127651 32 H 6.035348 5.007536 5.476775 7.134596 8.955063 33 H 4.117422 3.166809 3.701291 5.203578 7.262356 34 H 3.552345 4.738353 6.383563 8.034836 9.206798 35 H 4.261837 4.956122 6.560802 7.501245 8.766807 36 H 3.430798 5.348386 5.599197 6.894202 7.788287 37 H 3.041060 1.101148 4.786708 6.762876 8.713103 38 H 3.705769 1.099444 4.758618 5.878782 8.098280 39 H 4.398507 1.095515 6.201299 7.620070 9.770933 26 27 28 29 30 26 H 0.000000 27 H 2.474652 0.000000 28 H 4.296111 2.488295 0.000000 29 H 6.151325 6.145653 5.665820 0.000000 30 H 8.435961 8.599560 8.060331 2.470183 0.000000 31 H 10.219787 10.238087 9.178578 4.283650 2.476172 32 H 10.207925 9.966554 8.397605 4.945448 4.287055 33 H 8.395892 7.927128 6.118781 4.276296 4.950103 34 H 8.480484 6.244398 4.342789 7.802026 9.646183 35 H 8.181718 6.036626 3.966526 8.393891 10.400220 36 H 6.887480 4.598976 2.834829 7.295010 9.434005 37 H 9.206300 7.980438 5.810166 5.567081 6.496060 38 H 8.889106 7.848020 5.535496 6.088797 7.229473 39 H 10.356418 9.046979 6.674894 7.244261 8.133530 31 32 33 34 35 31 H 0.000000 32 H 2.476933 0.000000 33 H 4.297559 2.488852 0.000000 34 H 10.183449 9.061609 7.064220 0.000000 35 H 10.879389 9.526047 7.276120 1.763185 0.000000 36 H 10.274917 9.287557 7.095832 1.765862 1.762271 37 H 6.007084 4.331391 2.763749 4.973203 5.503150 38 H 6.681823 4.668781 2.575045 5.404375 5.352775 39 H 7.349850 5.310884 3.825980 5.279198 5.488654 36 37 38 39 36 H 0.000000 37 H 5.596143 0.000000 38 H 5.717319 1.774022 0.000000 39 H 6.114747 1.771905 1.777002 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882269 0.2198474 0.1473392 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7699364723 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7388454855 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46514102 A.U. after 7 cycles Convg = 0.8795D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14834460D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012781 0.000015756 -0.000016291 2 16 0.000014787 0.000037882 0.000017016 3 7 0.000004776 -0.000040836 -0.000035289 4 6 -0.000011582 -0.000026535 -0.000031934 5 6 -0.000010444 -0.000028851 -0.000028597 6 13 -0.000108654 -0.000012035 0.000148206 7 8 -0.000047623 0.000013107 0.000071170 8 6 -0.000115283 -0.000006660 0.000086772 9 6 -0.000083879 0.000006673 0.000048263 10 6 0.000115499 0.000018668 -0.000061447 11 6 0.000242955 0.000040036 -0.000166765 12 6 0.000200922 0.000027111 -0.000124061 13 6 -0.000000685 0.000019863 0.000030839 14 6 -0.000000035 0.000049448 0.000075125 15 6 -0.000010031 0.000026029 0.000065169 16 6 -0.000020191 -0.000026318 0.000003493 17 6 -0.000019905 -0.000054487 -0.000042062 18 6 -0.000135742 -0.000087073 0.000222967 19 8 0.000042609 0.000052503 -0.000070978 20 6 -0.000064169 -0.000011974 -0.000034492 21 7 -0.000159841 0.000032471 -0.000010487 22 6 -0.000097537 -0.000033016 -0.000248811 23 1 0.000000037 -0.000001813 -0.000002030 24 1 -0.000031856 -0.000004151 0.000006856 25 1 -0.000020408 -0.000006832 0.000008003 26 1 0.000014183 0.000002581 -0.000007407 27 1 0.000044054 0.000007495 -0.000013098 28 1 0.000029550 0.000012187 -0.000016731 29 1 0.000000770 0.000003629 0.000004808 30 1 -0.000000124 0.000007429 0.000013334 31 1 -0.000001816 0.000004795 0.000010273 32 1 -0.000002178 -0.000003951 -0.000000611 33 1 -0.000006331 -0.000010499 -0.000007220 34 1 -0.000019220 -0.000007446 0.000023356 35 1 0.000012936 -0.000002383 0.000016804 36 1 -0.000013564 -0.000025667 0.000036760 37 1 0.000152616 0.000161358 -0.000225001 38 1 -0.000032303 0.000142654 0.000249569 39 1 0.000124925 -0.000291149 0.000004528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291149 RMS 0.000079936 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000012847 Magnitude of corrector gradient = 0.0006609899 Magnitude of analytic gradient = 0.0008646375 Magnitude of difference = 0.0005743784 Angle between gradients (degrees)= 41.6123 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0001883495 Current lowest Hessian eigenvalue = 0.0000203414 Pt 37 Step number 29 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913972 -1.380984 -0.657104 2 16 0 1.094756 0.005186 -1.504719 3 7 0 -0.449983 -0.168052 -1.191000 4 6 0 -0.883038 -0.580624 0.131507 5 6 0 -2.394060 -0.724082 0.207046 6 13 0 1.305187 2.551638 0.392483 7 8 0 1.791931 1.199077 -0.698597 8 6 0 1.654356 -2.649913 -1.165425 9 6 0 2.188467 -3.760573 -0.527024 10 6 0 2.963829 -3.599719 0.616955 11 6 0 3.214584 -2.327888 1.116426 12 6 0 2.694783 -1.208027 0.475931 13 6 0 -2.958162 -1.619664 1.109366 14 6 0 -4.338955 -1.740280 1.199709 15 6 0 -5.156665 -0.963855 0.387999 16 6 0 -4.591340 -0.070639 -0.514838 17 6 0 -3.211169 0.051064 -0.608465 18 6 0 2.811120 3.188809 1.430763 19 8 0 0.125329 3.610961 -0.250768 20 6 0 -0.426354 0.462786 1.078494 21 7 0 0.076800 1.357024 1.606262 22 6 0 -1.139713 3.404138 -0.804677 23 1 0 -0.415139 -1.518654 0.468971 24 1 0 1.033945 -2.766821 -2.047801 25 1 0 1.998130 -4.751678 -0.921896 26 1 0 3.377737 -4.468548 1.115504 27 1 0 3.821902 -2.202487 2.005312 28 1 0 2.897363 -0.208306 0.838985 29 1 0 -2.318650 -2.231314 1.738605 30 1 0 -4.774385 -2.443984 1.899660 31 1 0 -6.234289 -1.059084 0.456692 32 1 0 -5.227577 0.532572 -1.152169 33 1 0 -2.751928 0.727020 -1.318733 34 1 0 2.489337 3.895019 2.201804 35 1 0 3.540821 3.704872 0.799129 36 1 0 3.337597 2.370001 1.931784 37 1 0 -1.850803 3.013999 -0.061059 38 1 0 -1.115032 2.692427 -1.641322 39 1 0 -1.539431 4.352849 -1.177040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819624 0.000000 3 N 2.710080 1.585765 0.000000 4 C 3.014258 2.632885 1.451474 0.000000 5 C 4.442681 3.953962 2.458279 1.519695 0.000000 6 Al 4.115552 3.182464 3.603437 3.829818 4.944609 7 O 2.583279 1.600395 2.671644 3.318414 4.694812 8 C 1.391392 2.734561 3.254003 3.521698 4.688515 9 C 2.398898 4.041414 4.506494 4.469886 5.546052 10 C 2.765540 4.581514 5.167122 4.914161 6.094612 11 C 2.394500 4.099671 4.839231 4.562182 5.903902 12 C 1.386849 2.820451 3.708067 3.648708 5.118870 13 C 5.187974 5.089177 3.699976 2.518323 1.390848 14 C 6.532683 6.315521 4.828198 3.798581 2.408455 15 C 7.159619 6.603158 5.027862 4.298435 2.778888 16 C 6.637493 5.772114 4.197322 3.798598 2.403360 17 C 5.321672 4.398450 2.830460 2.523248 1.390531 18 C 5.103633 4.658156 5.364415 5.435393 6.625866 19 O 5.318258 3.938756 3.936491 4.328086 5.034830 20 C 3.448031 3.032518 2.355656 1.481232 2.457630 21 N 3.999339 3.541455 3.229246 2.617379 3.520506 22 C 5.678394 4.127444 3.658622 4.101299 4.431611 23 H 2.590706 2.915017 2.140291 1.101232 2.148506 24 H 2.151517 2.825359 3.112836 3.633684 4.583485 25 H 3.382126 4.876835 5.203393 5.177690 6.065260 26 H 3.849389 5.664968 6.202069 5.851359 6.939738 27 H 3.376911 4.963009 5.710021 5.317710 6.637592 28 H 2.140214 2.964442 3.914995 3.864011 5.353927 29 H 4.937365 5.212717 4.041231 2.714502 2.150141 30 H 7.238862 7.213532 5.782083 4.662730 3.389535 31 H 8.230329 7.661247 6.080050 5.382430 3.862888 32 H 7.410028 6.354080 4.828849 4.664981 3.384592 33 H 5.162562 3.918241 2.473139 2.702939 2.135830 34 H 6.028318 5.551034 6.054690 5.974146 7.011613 35 H 5.534726 4.997863 5.906494 6.195299 7.428931 36 H 4.774824 4.736269 5.526234 5.455360 6.737950 37 H 5.817618 4.451228 3.655751 3.727596 3.786854 38 H 5.170708 3.481823 2.971097 3.729559 4.089610 39 H 6.713656 5.093967 4.650338 5.146097 5.331165 6 7 8 9 10 6 Al 0.000000 7 O 1.804660 0.000000 8 C 5.441060 3.879637 0.000000 9 C 6.439696 4.978434 1.387946 0.000000 10 C 6.375004 5.111993 2.407016 1.391312 0.000000 11 C 5.289581 4.213993 2.782957 2.409654 1.389210 12 C 4.009118 2.826448 2.419829 2.788864 2.410905 13 C 6.007481 5.811834 5.245132 5.809393 6.263630 14 C 7.136422 7.059119 6.507002 7.047725 7.558292 15 C 7.356238 7.358121 7.186510 7.912640 8.540646 16 C 6.516793 6.510921 6.788566 7.718908 8.415221 17 C 5.258539 5.133913 5.592747 6.609937 7.277394 18 C 1.936968 3.087386 6.493763 7.246691 6.838838 19 O 1.711141 2.965687 6.509460 7.659789 7.797688 20 C 2.798598 2.936149 4.365022 5.220319 5.311337 21 N 2.099832 2.877324 5.121179 5.932946 5.820908 22 C 2.852627 3.669888 6.677462 7.904869 8.241002 23 H 4.419576 3.690588 2.869461 3.577285 3.971165 24 H 5.857863 4.257140 1.084972 2.152493 3.393979 25 H 7.452932 5.958513 2.143573 1.083717 2.151197 26 H 7.355354 6.158548 3.388231 2.147904 1.083852 27 H 5.615762 4.796097 3.866783 3.392413 2.148506 28 H 3.217403 2.359421 3.394726 3.871319 3.399322 29 H 6.149867 5.882552 4.938967 5.271225 5.570926 30 H 8.011804 7.946026 7.125016 7.490227 7.928494 31 H 8.359732 8.417493 8.209307 8.899919 9.543893 32 H 7.009963 7.065653 7.582176 8.591834 9.343702 33 H 4.766306 4.610212 5.553604 6.721071 7.425458 34 H 2.545687 4.020796 7.407534 8.132965 7.675154 35 H 2.548209 3.403059 6.913864 7.701975 7.329608 36 H 2.555999 3.267882 6.133966 6.704489 6.124217 37 H 3.221762 4.119455 6.751716 7.901117 8.208633 38 H 3.164435 3.401361 6.036272 7.334574 7.831221 39 H 3.714784 4.612283 7.696694 8.952506 9.313491 11 12 13 14 15 11 C 0.000000 12 C 1.390868 0.000000 13 C 6.213246 5.703199 0.000000 14 C 7.576818 7.090883 1.388992 0.000000 15 C 8.512873 7.855736 2.404968 1.389374 0.000000 16 C 8.287861 7.440622 2.775750 2.406465 1.390159 17 C 7.065760 6.135266 2.409624 2.783938 2.409970 18 C 5.540355 4.500822 7.517269 8.687513 9.045306 19 O 6.832470 5.509341 6.222325 7.118251 7.016867 20 C 4.587562 3.591128 3.278354 4.491841 4.988780 21 N 4.864587 3.835488 4.280021 5.409018 5.853187 22 C 7.450279 6.133138 5.675290 6.381047 6.052912 23 H 3.774778 3.125405 2.624362 3.997428 4.774561 24 H 3.867839 3.399624 5.217335 6.361459 6.892566 25 H 3.392533 3.872559 6.204866 7.329964 8.200886 26 H 2.146869 3.392120 6.946926 8.185223 9.254629 27 H 1.083826 2.144377 6.863794 8.213539 9.206768 28 H 2.161071 1.082723 6.029280 7.405496 8.101951 29 H 5.568942 5.270292 1.085833 2.147826 3.388940 30 H 8.028111 7.703445 2.145398 1.083849 2.149893 31 H 9.556480 8.930335 3.387217 2.146717 1.084002 32 H 9.197763 8.273100 3.859651 3.389224 2.148591 33 H 7.131741 6.052428 3.383064 3.866365 3.399228 34 H 6.358349 5.390912 7.828180 8.909903 9.239041 35 H 6.049901 4.995680 8.407361 9.586502 9.879894 36 H 4.769706 3.915993 7.498693 8.738410 9.254748 37 H 7.455225 6.227056 4.905811 5.512133 5.191695 38 H 7.180133 5.849016 5.436685 6.173656 5.815611 39 H 8.514276 7.182216 6.550677 7.114246 6.618237 16 17 18 19 20 16 C 0.000000 17 C 1.388686 0.000000 18 C 8.319001 7.090264 0.000000 19 O 5.989230 4.892139 3.196754 0.000000 20 C 4.491142 3.281849 4.246944 3.461546 0.000000 21 N 5.322482 4.173881 3.295867 2.920812 1.153848 22 C 4.906303 3.946205 4.544517 1.396396 3.564656 23 H 4.528276 3.382701 5.787400 5.207983 2.073101 24 H 6.423644 5.294634 7.122378 6.688125 4.726156 25 H 8.093141 7.092345 8.321496 8.596018 6.088540 26 H 9.246934 8.173899 7.684761 8.816083 6.228204 27 H 9.037619 7.834181 5.515239 7.249188 5.100034 28 H 7.611338 6.283036 3.449352 4.843402 3.399240 29 H 3.861559 3.393313 7.469072 6.637983 3.357782 30 H 3.390586 3.867764 9.459815 8.080464 5.294241 31 H 2.149459 3.392085 10.040559 7.921777 6.036127 32 H 1.083906 2.143215 8.851428 6.240401 5.294570 33 H 2.160079 1.082728 6.675899 4.211445 3.350345 34 H 8.558187 7.427608 1.093976 3.418235 4.641477 35 H 9.061624 7.805190 1.094416 3.574449 5.131047 36 H 8.649319 7.397072 1.094827 4.077032 4.304986 37 H 4.151078 3.305939 4.897920 2.073029 3.136292 38 H 4.581289 3.526667 5.009868 2.077461 3.583710 39 H 5.414786 4.650090 5.204126 2.044457 4.632383 21 22 23 24 25 21 N 0.000000 22 C 3.388688 0.000000 23 H 3.131288 5.136251 0.000000 24 H 5.592351 6.659646 3.160997 0.000000 25 H 6.884717 8.739402 4.267414 2.477291 0.000000 26 H 6.713741 9.277588 4.848276 4.289025 2.476788 27 H 5.182195 7.996743 4.558562 4.951656 4.288714 28 H 3.315803 5.661216 3.581424 4.283906 4.954952 29 H 4.316465 6.294164 2.396499 5.085620 5.662605 30 H 6.169906 7.397622 4.680398 7.030175 7.691137 31 H 6.854847 6.889565 5.837282 7.875028 9.127348 32 H 6.035320 5.007722 5.476786 7.134060 8.954729 33 H 4.117548 3.167089 3.701286 5.203008 7.262001 34 H 3.551960 4.738131 6.383303 8.034763 9.206746 35 H 4.261841 4.956816 6.560782 7.501483 8.766702 36 H 3.429998 5.348268 5.598615 6.894262 7.788195 37 H 3.039931 1.100375 4.784037 6.759201 8.709826 38 H 3.708175 1.098689 4.761973 5.881047 8.100867 39 H 4.397038 1.094752 6.200640 7.620380 9.770970 26 27 28 29 30 26 H 0.000000 27 H 2.474686 0.000000 28 H 4.296147 2.488342 0.000000 29 H 6.151609 6.146409 5.666452 0.000000 30 H 8.436281 8.600327 8.060956 2.470182 0.000000 31 H 10.220054 10.238777 9.179163 4.283649 2.476172 32 H 10.208084 9.967111 8.398110 4.945452 4.287066 33 H 8.395964 7.927580 6.119238 4.276305 4.950116 34 H 8.480481 6.244512 4.342930 7.801490 9.645512 35 H 8.181167 6.035792 3.965929 8.393707 10.400108 36 H 6.887211 4.598653 2.834729 7.294008 9.432907 37 H 9.203828 7.978797 5.808478 5.565158 6.494716 38 H 8.891829 7.850569 5.537643 6.092276 7.232712 39 H 10.356223 9.046750 6.674852 7.242884 8.131909 31 32 33 34 35 31 H 0.000000 32 H 2.476948 0.000000 33 H 4.297573 2.488854 0.000000 34 H 10.182838 9.061233 7.064082 0.000000 35 H 10.879582 9.526587 7.276787 1.763312 0.000000 36 H 10.274022 9.287041 7.095602 1.765825 1.762410 37 H 6.006082 4.330197 2.761167 4.973284 5.503348 38 H 6.684480 4.670896 2.578045 5.404380 5.353299 39 H 7.348454 5.310137 3.825815 5.277989 5.489452 36 37 38 39 36 H 0.000000 37 H 5.595146 0.000000 38 H 5.718125 1.772568 0.000000 39 H 6.114073 1.770560 1.775578 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882279 0.2198437 0.1473394 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7697781861 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7386887875 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46514142 A.U. after 7 cycles Convg = 0.6808D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14835104D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019417 0.000009893 -0.000006205 2 16 0.000014062 0.000043414 0.000020406 3 7 0.000000582 -0.000028679 -0.000033871 4 6 -0.000010541 -0.000026035 -0.000032880 5 6 -0.000011501 -0.000031408 -0.000027681 6 13 -0.000109562 -0.000003841 0.000142769 7 8 -0.000044136 0.000009602 0.000066669 8 6 -0.000132808 0.000000991 0.000089872 9 6 -0.000082993 0.000000984 0.000069792 10 6 0.000112855 0.000025864 -0.000074305 11 6 0.000264865 0.000034431 -0.000169974 12 6 0.000205997 0.000035509 -0.000147502 13 6 -0.000000601 0.000023616 0.000032838 14 6 -0.000000003 0.000053049 0.000082879 15 6 -0.000010320 0.000029719 0.000068317 16 6 -0.000020492 -0.000030534 0.000003426 17 6 -0.000020693 -0.000058687 -0.000044194 18 6 -0.000117265 -0.000106238 0.000248561 19 8 0.000065603 0.000049899 -0.000050948 20 6 -0.000060360 -0.000007032 -0.000032179 21 7 -0.000162881 0.000023648 -0.000014119 22 6 0.000233066 -0.000008472 -0.000135896 23 1 -0.000000602 -0.000000747 -0.000000786 24 1 -0.000012567 0.000001286 0.000020979 25 1 -0.000010952 0.000004281 0.000012566 26 1 0.000009459 0.000001913 -0.000006955 27 1 0.000019832 0.000000817 -0.000027880 28 1 0.000016739 -0.000005040 -0.000015810 29 1 0.000000242 0.000003204 0.000002405 30 1 0.000001236 0.000006892 0.000006512 31 1 0.000000153 0.000003398 0.000006368 32 1 -0.000002217 -0.000003288 -0.000000253 33 1 -0.000000298 -0.000004576 -0.000005111 34 1 -0.000008932 -0.000005638 0.000008139 35 1 -0.000012772 -0.000018435 0.000034247 36 1 -0.000024132 0.000003649 0.000010349 37 1 -0.000123144 0.000003967 0.000148569 38 1 0.000031320 -0.000191139 -0.000106569 39 1 -0.000015652 0.000159762 -0.000142547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264865 RMS 0.000073538 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000006610 Magnitude of corrector gradient = 0.0007169975 Magnitude of analytic gradient = 0.0007954361 Magnitude of difference = 0.0003687042 Angle between gradients (degrees)= 27.5987 Pt 37 Step number 30 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913981 -1.380983 -0.657111 2 16 0 1.094755 0.005192 -1.504717 3 7 0 -0.449986 -0.168030 -1.190990 4 6 0 -0.883038 -0.580619 0.131514 5 6 0 -2.394058 -0.724078 0.207059 6 13 0 1.305174 2.551623 0.392505 7 8 0 1.791941 1.199080 -0.698598 8 6 0 1.654430 -2.649904 -1.165464 9 6 0 2.188524 -3.760566 -0.527051 10 6 0 2.963799 -3.599724 0.616973 11 6 0 3.214493 -2.327902 1.116476 12 6 0 2.694714 -1.208040 0.475968 13 6 0 -2.958165 -1.619675 1.109359 14 6 0 -4.338959 -1.740300 1.199681 15 6 0 -5.156659 -0.963867 0.387969 16 6 0 -4.591327 -0.070625 -0.514837 17 6 0 -3.211157 0.051091 -0.608438 18 6 0 2.811189 3.188873 1.430600 19 8 0 0.125314 3.610943 -0.250766 20 6 0 -0.426354 0.462786 1.078498 21 7 0 0.076805 1.357022 1.606264 22 6 0 -1.139758 3.404133 -0.804592 23 1 0 -0.415135 -1.518646 0.468979 24 1 0 1.034239 -2.766793 -2.047970 25 1 0 1.998342 -4.751652 -0.922013 26 1 0 3.377595 -4.468568 1.115587 27 1 0 3.821488 -2.202537 2.005551 28 1 0 2.897053 -0.208359 0.839205 29 1 0 -2.318658 -2.231374 1.738552 30 1 0 -4.774396 -2.444098 1.899524 31 1 0 -6.234281 -1.059161 0.456570 32 1 0 -5.227557 0.532607 -1.152156 33 1 0 -2.751901 0.727117 -1.318630 34 1 0 2.489664 3.895062 2.201737 35 1 0 3.540440 3.705110 0.798638 36 1 0 3.338131 2.370202 1.931229 37 1 0 -1.851197 3.014794 -0.060262 38 1 0 -1.115162 2.691395 -1.640903 39 1 0 -1.539167 4.353091 -1.177832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819629 0.000000 3 N 2.710097 1.585766 0.000000 4 C 3.014271 2.632887 1.451476 0.000000 5 C 4.442693 3.953964 2.458281 1.519694 0.000000 6 Al 4.115547 3.182458 3.603409 3.829795 4.944586 7 O 2.583281 1.600395 2.671643 3.318422 4.694821 8 C 1.391385 2.734568 3.254062 3.521766 4.688591 9 C 2.398897 4.041423 4.506536 4.469930 5.546102 10 C 2.765542 4.581519 5.167125 4.914145 6.094588 11 C 2.394493 4.099667 4.839200 4.562116 5.903824 12 C 1.386838 2.820446 3.708033 3.648645 5.118802 13 C 5.187986 5.089179 3.699979 2.518327 1.390847 14 C 6.532690 6.315517 4.828193 3.798582 2.408452 15 C 7.159619 6.603144 5.027847 4.298429 2.778883 16 C 6.637494 5.772100 4.197306 3.798588 2.403357 17 C 5.321677 4.398442 2.830449 2.523237 1.390529 18 C 5.103636 4.658118 5.364401 5.435440 6.625921 19 O 5.318248 3.938737 3.936449 4.328059 5.034803 20 C 3.448041 3.032518 2.355645 1.481227 2.457624 21 N 3.999344 3.541450 3.229230 2.617372 3.520500 22 C 5.678416 4.127472 3.658612 4.101274 4.431572 23 H 2.590717 2.915018 2.140298 1.101231 2.148506 24 H 2.151489 2.825364 3.113022 3.633932 4.583783 25 H 3.382115 4.876841 5.203484 5.177817 6.065422 26 H 3.849390 5.664969 6.202040 5.851285 6.939640 27 H 3.376877 4.962975 5.709868 5.317443 6.637276 28 H 2.140196 2.964432 3.914842 3.863741 5.353638 29 H 4.937368 5.212716 4.041230 2.714510 2.150139 30 H 7.238852 7.213515 5.782065 4.662733 3.389530 31 H 8.230312 7.661218 6.080019 5.382422 3.862880 32 H 7.410025 6.354061 4.828829 4.664968 3.384588 33 H 5.162572 3.918234 2.473134 2.702913 2.135824 34 H 6.028355 5.551096 6.054821 5.974334 7.011843 35 H 5.534701 4.997621 5.906212 6.195134 7.428724 36 H 4.774840 4.736216 5.526365 5.455693 6.738348 37 H 5.818561 4.452279 3.656817 3.728418 3.787522 38 H 5.169896 3.481087 2.970050 3.728461 4.088520 39 H 6.713791 5.093980 4.650487 5.146493 5.331642 6 7 8 9 10 6 Al 0.000000 7 O 1.804666 0.000000 8 C 5.441060 3.879633 0.000000 9 C 6.439691 4.978434 1.387947 0.000000 10 C 6.374990 5.111996 2.407008 1.391299 0.000000 11 C 5.289555 4.213995 2.782936 2.409630 1.389202 12 C 4.009096 2.826453 2.419806 2.788847 2.410901 13 C 6.007467 5.811850 5.245210 5.809447 6.263601 14 C 7.136411 7.059132 6.507073 7.047774 7.558259 15 C 7.356221 7.358126 7.186572 7.912681 8.540611 16 C 6.516762 6.510916 6.788628 7.718951 8.415193 17 C 5.258497 5.133906 5.592815 6.609986 7.277373 18 C 1.936958 3.087333 6.493763 7.246711 6.838884 19 O 1.711148 2.965684 6.509460 7.659786 7.797672 20 C 2.798573 2.936159 4.365074 5.220353 5.311321 21 N 2.099803 2.877329 5.121214 5.932967 5.820890 22 C 2.852632 3.669926 6.677506 7.904898 8.240998 23 H 4.419548 3.690590 2.869538 3.577335 3.971144 24 H 5.857889 4.257119 1.084950 2.152476 3.393950 25 H 7.452937 5.958501 2.143569 1.083705 2.151168 26 H 7.355328 6.158555 3.388219 2.147886 1.083850 27 H 5.615674 4.796091 3.866732 3.392359 2.148467 28 H 3.217315 2.359448 3.394695 3.871285 3.399294 29 H 6.149883 5.882579 4.939018 5.271250 5.570877 30 H 8.011835 7.946053 7.125047 7.490235 7.928434 31 H 8.359740 8.417500 8.209337 8.899929 9.543839 32 H 7.009920 7.065639 7.582236 8.591878 9.343677 33 H 4.766200 4.610172 5.553690 6.721138 7.425452 34 H 2.545813 4.020831 7.407580 8.132996 7.675162 35 H 2.547919 3.402815 6.913823 7.702042 7.329811 36 H 2.556071 3.267755 6.133990 6.704556 6.124330 37 H 3.222143 4.120285 6.752755 7.902073 8.209427 38 H 3.164224 3.400910 6.035409 7.333677 7.830333 39 H 3.715040 4.612345 7.696828 8.952689 9.313716 11 12 13 14 15 11 C 0.000000 12 C 1.390867 0.000000 13 C 6.213159 5.703128 0.000000 14 C 7.576729 7.090811 1.388992 0.000000 15 C 8.512785 7.855662 2.404967 1.389374 0.000000 16 C 8.287780 7.440551 2.775750 2.406465 1.390158 17 C 7.065685 6.135198 2.409625 2.783939 2.409969 18 C 5.540410 4.500860 7.517365 8.687616 9.045382 19 O 6.832441 5.509315 6.222310 7.118238 7.016844 20 C 4.587499 3.591067 3.278363 4.491854 4.988784 21 N 4.864529 3.835434 4.280033 5.409037 5.853197 22 C 7.450251 6.133119 5.675250 6.381002 6.052861 23 H 3.774698 3.125330 2.624365 3.997430 4.774557 24 H 3.867796 3.399581 5.217653 6.361775 6.892864 25 H 3.392495 3.872528 6.205056 7.330158 8.201062 26 H 2.146870 3.392120 6.946804 8.185091 9.254504 27 H 1.083797 2.144357 6.863424 8.213159 9.206412 28 H 2.161044 1.082703 6.028961 7.405177 8.101648 29 H 5.568846 5.270220 1.085831 2.147825 3.388938 30 H 8.028014 7.703372 2.145397 1.083844 2.149885 31 H 9.556385 8.930256 3.387218 2.146721 1.083999 32 H 9.197685 8.273030 3.859652 3.389226 2.148592 33 H 7.131671 6.052357 3.383062 3.866366 3.399231 34 H 6.358338 5.390916 7.828439 8.910191 9.239329 35 H 6.050165 4.995840 8.407244 9.586357 9.879653 36 H 4.769832 3.916068 7.499196 8.738941 9.255222 37 H 7.455893 6.227775 4.906291 5.512470 5.191987 38 H 7.179303 5.848239 5.435616 6.172658 5.814719 39 H 8.514505 7.182408 6.551239 7.114831 6.618763 16 17 18 19 20 16 C 0.000000 17 C 1.388685 0.000000 18 C 8.319032 7.090275 0.000000 19 O 5.989188 4.892086 3.196726 0.000000 20 C 4.491130 3.281825 4.247023 3.461526 0.000000 21 N 5.322472 4.173854 3.295966 2.920799 1.153847 22 C 4.906244 3.946145 4.544491 1.396388 3.564617 23 H 4.528271 3.382697 5.787453 5.207955 2.073092 24 H 6.423925 5.294913 7.122356 6.688168 4.726343 25 H 8.093303 7.092499 8.321506 8.596034 6.088642 26 H 9.246832 8.173813 7.684820 8.816050 6.228134 27 H 9.037304 7.833893 5.515304 7.249084 5.099759 28 H 7.611060 6.282771 3.449392 4.843309 3.398931 29 H 3.861557 3.393312 7.469220 6.638000 3.357825 30 H 3.390579 3.867759 9.459987 8.080496 5.294292 31 H 2.149449 3.392076 10.040670 7.921782 6.036152 32 H 1.083907 2.143212 8.851430 6.240343 5.294549 33 H 2.160085 1.082728 6.675812 4.211312 3.350263 34 H 8.558439 7.427823 1.093953 3.418427 4.641696 35 H 9.061293 7.804856 1.094387 3.573962 5.130930 36 H 8.649693 7.397389 1.094770 4.077099 4.305431 37 H 4.151477 3.306587 4.898042 2.073229 3.136829 38 H 4.580448 3.525675 5.009775 2.077698 3.582777 39 H 5.415211 4.650480 5.204317 2.044684 4.632909 21 22 23 24 25 21 N 0.000000 22 C 3.388645 0.000000 23 H 3.131276 5.136226 0.000000 24 H 5.592491 6.659773 3.161264 0.000000 25 H 6.884794 8.739468 4.267559 2.477285 0.000000 26 H 6.713678 9.277553 4.848190 4.288991 2.476750 27 H 5.181944 7.996601 4.558261 4.951583 4.288646 28 H 3.315508 5.661097 3.581133 4.283858 4.954905 29 H 4.316518 6.294150 2.396496 5.085896 5.662764 30 H 6.169981 7.397610 4.680392 7.030440 7.691284 31 H 6.854892 6.889535 5.837271 7.875285 9.127489 32 H 6.035297 5.007651 5.476780 7.134327 8.954886 33 H 4.117446 3.166963 3.701279 5.203287 7.262163 34 H 3.552200 4.738326 6.383458 8.034835 9.206785 35 H 4.261754 4.956329 6.560707 7.501316 8.766729 36 H 3.430508 5.348385 5.598958 6.894249 7.788250 37 H 3.040183 1.100799 4.784814 6.760434 8.710870 38 H 3.707483 1.099098 4.760891 5.880259 8.099979 39 H 4.397611 1.095151 6.201027 7.620519 9.771170 26 27 28 29 30 26 H 0.000000 27 H 2.474666 0.000000 28 H 4.296125 2.488311 0.000000 29 H 6.151456 6.146016 5.666132 0.000000 30 H 8.436112 8.599931 8.060641 2.470185 0.000000 31 H 10.219907 10.238415 9.178863 4.283651 2.476172 32 H 10.207990 9.966813 8.397848 4.945451 4.287059 33 H 8.395908 7.927326 6.118990 4.276298 4.950111 34 H 8.480474 6.244434 4.342870 7.801777 9.645872 35 H 8.181441 6.036217 3.966211 8.393707 10.400058 36 H 6.887351 4.598816 2.834792 7.294580 9.433535 37 H 9.204542 7.979191 5.808927 5.565656 6.495025 38 H 8.890904 7.849695 5.536911 6.091205 7.231729 39 H 10.356446 9.046923 6.674977 7.243486 8.132564 31 32 33 34 35 31 H 0.000000 32 H 2.476937 0.000000 33 H 4.297569 2.488860 0.000000 34 H 10.183180 9.061468 7.064195 0.000000 35 H 10.879360 9.526183 7.276319 1.763207 0.000000 36 H 10.274543 9.287359 7.095759 1.765862 1.762291 37 H 6.006301 4.330507 2.761924 4.973388 5.503090 38 H 6.683670 4.670229 2.577045 5.404578 5.352907 39 H 7.349003 5.310460 3.825995 5.278518 5.488964 36 37 38 39 36 H 0.000000 37 H 5.595594 0.000000 38 H 5.717964 1.773347 0.000000 39 H 6.114421 1.771261 1.776358 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882277 0.2198449 0.1473393 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7689433793 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7378532550 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46514147 A.U. after 6 cycles Convg = 0.7288D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14834270D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016777 0.000012446 -0.000010647 2 16 0.000014849 0.000041211 0.000019408 3 7 0.000003182 -0.000034494 -0.000034194 4 6 -0.000011075 -0.000025728 -0.000032225 5 6 -0.000011186 -0.000029707 -0.000027345 6 13 -0.000111756 -0.000008325 0.000147902 7 8 -0.000046178 0.000012112 0.000069562 8 6 -0.000114736 -0.000000864 0.000087796 9 6 -0.000077233 0.000006805 0.000057622 10 6 0.000110531 0.000022700 -0.000067902 11 6 0.000241362 0.000033802 -0.000169264 12 6 0.000195178 0.000025837 -0.000133951 13 6 -0.000000864 0.000020923 0.000029960 14 6 0.000000396 0.000049787 0.000074957 15 6 -0.000009290 0.000026760 0.000063942 16 6 -0.000019980 -0.000027382 0.000004084 17 6 -0.000020436 -0.000054625 -0.000040546 18 6 -0.000130231 -0.000088590 0.000219457 19 8 0.000053898 0.000050510 -0.000060613 20 6 -0.000061062 -0.000007932 -0.000031918 21 7 -0.000162565 0.000025731 -0.000012539 22 6 0.000054401 -0.000030510 -0.000190674 23 1 -0.000000141 -0.000001792 -0.000001916 24 1 -0.000027768 -0.000002025 0.000013103 25 1 -0.000018499 -0.000003105 0.000011291 26 1 0.000013870 0.000002355 -0.000007856 27 1 0.000040857 0.000005787 -0.000018159 28 1 0.000027901 0.000008437 -0.000017694 29 1 0.000000821 0.000003896 0.000004515 30 1 0.000000272 0.000007965 0.000012621 31 1 -0.000001435 0.000004936 0.000009925 32 1 -0.000002356 -0.000004108 -0.000000510 33 1 -0.000003429 -0.000008295 -0.000007571 34 1 -0.000018068 -0.000007643 0.000021529 35 1 0.000007249 -0.000005827 0.000021559 36 1 -0.000016514 -0.000021085 0.000032844 37 1 0.000027328 0.000090087 -0.000053665 38 1 -0.000003924 -0.000012419 0.000086129 39 1 0.000059853 -0.000077630 -0.000069019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241362 RMS 0.000062697 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001889 Magnitude of corrector gradient = 0.0006623018 Magnitude of analytic gradient = 0.0006781711 Magnitude of difference = 0.0001470485 Angle between gradients (degrees)= 12.5229 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0001645883 Current lowest Hessian eigenvalue = 0.0000205085 Pt 37 Step number 31 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913975 -1.380983 -0.657099 2 16 0 1.094756 0.005187 -1.504714 3 7 0 -0.449985 -0.168038 -1.190988 4 6 0 -0.883040 -0.580611 0.131520 5 6 0 -2.394062 -0.724066 0.207060 6 13 0 1.305191 2.551636 0.392490 7 8 0 1.791932 1.199081 -0.698603 8 6 0 1.654496 -2.649895 -1.165507 9 6 0 2.188576 -3.760561 -0.527091 10 6 0 2.963762 -3.599734 0.616992 11 6 0 3.214385 -2.327921 1.116550 12 6 0 2.694622 -1.208054 0.476039 13 6 0 -2.958168 -1.619693 1.109330 14 6 0 -4.338961 -1.740334 1.199637 15 6 0 -5.156664 -0.963886 0.387941 16 6 0 -4.591333 -0.070613 -0.514833 17 6 0 -3.211164 0.051117 -0.608421 18 6 0 2.811269 3.188932 1.430457 19 8 0 0.125318 3.610951 -0.250753 20 6 0 -0.426342 0.462791 1.078507 21 7 0 0.076835 1.357017 1.606270 22 6 0 -1.139796 3.404116 -0.804476 23 1 0 -0.415144 -1.518642 0.468984 24 1 0 1.034305 -2.766779 -2.048023 25 1 0 1.998404 -4.751646 -0.922070 26 1 0 3.377584 -4.468576 1.115589 27 1 0 3.821424 -2.202553 2.005610 28 1 0 2.896999 -0.208363 0.839255 29 1 0 -2.318660 -2.231388 1.738528 30 1 0 -4.774396 -2.444121 1.899495 31 1 0 -6.234286 -1.059170 0.456561 32 1 0 -5.227564 0.532626 -1.152145 33 1 0 -2.751918 0.727141 -1.318619 34 1 0 2.489717 3.895067 2.201645 35 1 0 3.540531 3.705199 0.798512 36 1 0 3.338198 2.370235 1.931112 37 1 0 -1.851298 3.015415 -0.059958 38 1 0 -1.115389 2.690919 -1.640333 39 1 0 -1.538949 4.352907 -1.178301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819626 0.000000 3 N 2.710088 1.585767 0.000000 4 C 3.014267 2.632888 1.451475 0.000000 5 C 4.442689 3.953964 2.458280 1.519695 0.000000 6 Al 4.115550 3.182463 3.603426 3.829808 4.944601 7 O 2.583282 1.600391 2.671638 3.318415 4.694812 8 C 1.391383 2.734562 3.254090 3.521832 4.688664 9 C 2.398896 4.041417 4.506549 4.469975 5.546156 10 C 2.765541 4.581515 5.167107 4.914130 6.094570 11 C 2.394491 4.099664 4.839156 4.562046 5.903744 12 C 1.386836 2.820444 3.707987 3.648567 5.118720 13 C 5.187970 5.089171 3.699966 2.518325 1.390846 14 C 6.532672 6.315508 4.828181 3.798582 2.408452 15 C 7.159610 6.603144 5.027844 4.298432 2.778886 16 C 6.637495 5.772108 4.197314 3.798593 2.403359 17 C 5.321684 4.398454 2.830463 2.523242 1.390530 18 C 5.103641 4.658098 5.364420 5.435495 6.625988 19 O 5.318253 3.938752 3.936468 4.328061 5.034803 20 C 3.448030 3.032519 2.355655 1.481230 2.457635 21 N 3.999321 3.541445 3.229240 2.617375 3.520515 22 C 5.678416 4.127503 3.658623 4.101227 4.431509 23 H 2.590715 2.915019 2.140292 1.101232 2.148504 24 H 2.151492 2.825356 3.113050 3.633999 4.583860 25 H 3.382116 4.876834 5.203497 5.177867 6.065483 26 H 3.849390 5.664967 6.202033 5.851289 6.939645 27 H 3.376886 4.962984 5.709853 5.317414 6.637241 28 H 2.140198 2.964435 3.914820 3.863696 5.353591 29 H 4.937349 5.212706 4.041215 2.714507 2.150139 30 H 7.238836 7.213508 5.782056 4.662731 3.389531 31 H 8.230307 7.661222 6.080022 5.382426 3.862884 32 H 7.410030 6.354072 4.828840 4.664974 3.384590 33 H 5.162591 3.918259 2.473162 2.702928 2.135828 34 H 6.028316 5.551053 6.054803 5.974328 7.011851 35 H 5.534775 4.997675 5.906293 6.195242 7.428835 36 H 4.774818 4.736178 5.526362 5.455719 6.738386 37 H 5.819121 4.452868 3.657497 3.729020 3.788088 38 H 5.169544 3.480847 2.969564 3.727782 4.087785 39 H 6.713555 5.093684 4.650263 5.146401 5.331613 6 7 8 9 10 6 Al 0.000000 7 O 1.804663 0.000000 8 C 5.441075 3.879626 0.000000 9 C 6.439708 4.978433 1.387947 0.000000 10 C 6.375000 5.112006 2.407006 1.391297 0.000000 11 C 5.289552 4.214011 2.782931 2.409626 1.389201 12 C 4.009086 2.826469 2.419802 2.788844 2.410900 13 C 6.007502 5.811846 5.245271 5.809489 6.263562 14 C 7.136452 7.059131 6.507129 7.047812 7.558215 15 C 7.356255 7.358124 7.186635 7.912726 8.540578 16 C 6.516780 6.510912 6.788700 7.719005 8.415176 17 C 5.258505 5.133899 5.592893 6.610045 7.277366 18 C 1.936955 3.087305 6.493770 7.246737 6.838930 19 O 1.711142 2.965686 6.509482 7.659804 7.797675 20 C 2.798589 2.936151 4.365122 5.220387 5.311300 21 N 2.099818 2.877315 5.121241 5.932983 5.820859 22 C 2.852615 3.669935 6.677534 7.904910 8.240976 23 H 4.419566 3.690590 2.869617 3.577391 3.971128 24 H 5.857903 4.257109 1.084957 2.152481 3.393954 25 H 7.452956 5.958500 2.143570 1.083708 2.151170 26 H 7.355343 6.158564 3.388220 2.147888 1.083851 27 H 5.615683 4.796114 3.866740 3.392368 2.148479 28 H 3.217304 2.359465 3.394696 3.871290 3.399303 29 H 6.149913 5.882575 4.939082 5.271298 5.570835 30 H 8.011868 7.946049 7.125113 7.490281 7.928388 31 H 8.359769 8.417499 8.209409 8.899983 9.543809 32 H 7.009935 7.065635 7.582306 8.591931 9.343664 33 H 4.766215 4.610176 5.553764 6.721195 7.425458 34 H 2.545771 4.020782 7.407552 8.132978 7.675148 35 H 2.548001 3.402878 6.913878 7.702115 7.329915 36 H 2.556048 3.267712 6.133972 6.704555 6.124349 37 H 3.222300 4.120687 6.753411 7.902699 8.209949 38 H 3.164013 3.400729 6.035066 7.333287 7.829899 39 H 3.714982 4.612103 7.696589 8.952479 9.313537 11 12 13 14 15 11 C 0.000000 12 C 1.390867 0.000000 13 C 6.213054 5.703029 0.000000 14 C 7.576622 7.090713 1.388992 0.000000 15 C 8.512692 7.855576 2.404967 1.389373 0.000000 16 C 8.287706 7.440480 2.775749 2.406463 1.390157 17 C 7.065622 6.135134 2.409622 2.783935 2.409967 18 C 5.540461 4.500889 7.517473 8.687734 9.045479 19 O 6.832426 5.509297 6.222327 7.118263 7.016866 20 C 4.587419 3.590976 3.278389 4.491884 4.988811 21 N 4.864444 3.835338 4.280070 5.409084 5.853241 22 C 7.450200 6.133074 5.675190 6.380947 6.052812 23 H 3.774619 3.125245 2.624353 3.997417 4.774551 24 H 3.867798 3.399583 5.217713 6.361830 6.892927 25 H 3.392495 3.872529 6.205104 7.330200 8.201113 26 H 2.146867 3.392119 6.946793 8.185075 9.254497 27 H 1.083809 2.144365 6.863375 8.213107 9.206368 28 H 2.161054 1.082712 6.028911 7.405128 8.101604 29 H 5.568731 5.270113 1.085832 2.147825 3.388939 30 H 8.027896 7.703267 2.145397 1.083846 2.149888 31 H 9.556291 8.930171 3.387218 2.146719 1.084000 32 H 9.197619 8.272967 3.859650 3.389224 2.148590 33 H 7.131635 6.052319 3.383061 3.866361 3.399224 34 H 6.358314 5.390876 7.828485 8.910253 9.239377 35 H 6.050294 4.995958 8.407388 9.586507 9.879784 36 H 4.769855 3.916067 7.499272 8.739027 9.255291 37 H 7.456309 6.228191 4.906793 5.512911 5.192388 38 H 7.178865 5.847838 5.434874 6.171940 5.814069 39 H 8.514340 7.182217 6.551289 7.114930 6.618857 16 17 18 19 20 16 C 0.000000 17 C 1.388685 0.000000 18 C 8.319093 7.090318 0.000000 19 O 5.989195 4.892081 3.196701 0.000000 20 C 4.491147 3.281833 4.247098 3.461527 0.000000 21 N 5.322500 4.173867 3.296051 2.920805 1.153847 22 C 4.906194 3.946087 4.544463 1.396390 3.564552 23 H 4.528272 3.382702 5.787523 5.207960 2.073094 24 H 6.424001 5.294997 7.122353 6.688190 4.726394 25 H 8.093364 7.092566 8.321533 8.596054 6.088682 26 H 9.246837 8.173826 7.684874 8.816058 6.228131 27 H 9.037272 7.833867 5.515371 7.249083 5.099715 28 H 7.611021 6.282733 3.449417 4.843293 3.398865 29 H 3.861557 3.393310 7.469334 6.638011 3.357841 30 H 3.390580 3.867758 9.460106 8.080511 5.294311 31 H 2.149452 3.392078 10.040763 7.921799 6.036174 32 H 1.083907 2.143212 8.851477 6.240348 5.294565 33 H 2.160077 1.082727 6.675843 4.211316 3.350283 34 H 8.558455 7.427817 1.093962 3.418386 4.641698 35 H 9.061393 7.804944 1.094399 3.574006 5.131051 36 H 8.649731 7.397410 1.094794 4.077071 4.305466 37 H 4.151900 3.307130 4.898058 2.073180 3.137274 38 H 4.579847 3.525007 5.009632 2.077678 3.582099 39 H 5.415235 4.650426 5.204311 2.044658 4.632934 21 22 23 24 25 21 N 0.000000 22 C 3.388584 0.000000 23 H 3.131274 5.136182 0.000000 24 H 5.592522 6.659811 3.161340 0.000000 25 H 6.884817 8.739485 4.267618 2.477287 0.000000 26 H 6.713661 9.277535 4.848195 4.288998 2.476756 27 H 5.181887 7.996563 4.558230 4.951598 4.288659 28 H 3.315426 5.661057 3.581092 4.283865 4.954913 29 H 4.316543 6.294084 2.396482 5.085960 5.662820 30 H 6.170015 7.397544 4.680380 7.030506 7.691341 31 H 6.854929 6.889482 5.837267 7.875360 9.127551 32 H 6.035324 5.007612 5.476783 7.134401 8.954947 33 H 4.117471 3.166934 3.701294 5.203364 7.262225 34 H 3.552206 4.738266 6.383461 8.034805 9.206771 35 H 4.261880 4.956378 6.560828 7.501361 8.766800 36 H 3.430542 5.348344 5.598996 6.894226 7.788254 37 H 3.040444 1.100740 4.785393 6.761130 8.711526 38 H 3.706903 1.099046 4.760249 5.879955 8.099592 39 H 4.397721 1.095112 6.200933 7.620235 9.770947 26 27 28 29 30 26 H 0.000000 27 H 2.474670 0.000000 28 H 4.296131 2.488321 0.000000 29 H 6.151445 6.145958 5.666076 0.000000 30 H 8.436096 8.599868 8.060584 2.470183 0.000000 31 H 10.219903 10.238368 9.178818 4.283650 2.476172 32 H 10.207998 9.966785 8.397813 4.945450 4.287061 33 H 8.395930 7.927321 6.118974 4.276301 4.950109 34 H 8.480469 6.244425 4.342824 7.801822 9.645929 35 H 8.181545 6.036349 3.966328 8.393856 10.400207 36 H 6.887377 4.598853 2.834780 7.294660 9.433621 37 H 9.205066 7.979570 5.809272 5.566140 6.495421 38 H 8.890461 7.849273 5.536556 6.090457 7.230999 39 H 10.356292 9.046819 6.674829 7.243533 8.132683 31 32 33 34 35 31 H 0.000000 32 H 2.476941 0.000000 33 H 4.297564 2.488850 0.000000 34 H 10.183222 9.061476 7.064188 0.000000 35 H 10.879485 9.526268 7.276399 1.763248 0.000000 36 H 10.274608 9.287387 7.095774 1.765848 1.762342 37 H 6.006632 4.330853 2.762524 4.973233 5.503144 38 H 6.683056 4.669747 2.576461 5.404402 5.352973 39 H 7.349118 5.310472 3.825854 5.278617 5.488937 36 37 38 39 36 H 0.000000 37 H 5.595666 0.000000 38 H 5.717735 1.773258 0.000000 39 H 6.114408 1.771196 1.776254 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882271 0.2198457 0.1473389 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7696384087 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7385482334 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46514135 A.U. after 5 cycles Convg = 0.6698D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14835337D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016314 0.000012750 -0.000011070 2 16 0.000014185 0.000040859 0.000018907 3 7 0.000002598 -0.000034399 -0.000034307 4 6 -0.000010985 -0.000026144 -0.000032146 5 6 -0.000010894 -0.000030225 -0.000028177 6 13 -0.000108829 -0.000007303 0.000143460 7 8 -0.000045614 0.000010860 0.000068810 8 6 -0.000123889 -0.000002960 0.000086924 9 6 -0.000082847 0.000003313 0.000058486 10 6 0.000113751 0.000022177 -0.000067573 11 6 0.000253670 0.000037521 -0.000166452 12 6 0.000202772 0.000032080 -0.000135146 13 6 -0.000000675 0.000021485 0.000031712 14 6 -0.000000050 0.000050879 0.000079081 15 6 -0.000010307 0.000027811 0.000066671 16 6 -0.000020298 -0.000028384 0.000003398 17 6 -0.000020148 -0.000056510 -0.000043102 18 6 -0.000124751 -0.000096627 0.000235832 19 8 0.000055228 0.000050135 -0.000060581 20 6 -0.000061788 -0.000008709 -0.000032925 21 7 -0.000161156 0.000027488 -0.000012901 22 6 0.000075282 -0.000018785 -0.000186900 23 1 -0.000000361 -0.000001251 -0.000001392 24 1 -0.000022111 -0.000001310 0.000015064 25 1 -0.000015890 -0.000000897 0.000010729 26 1 0.000012070 0.000002322 -0.000007483 27 1 0.000031796 0.000003991 -0.000022186 28 1 0.000023440 0.000002558 -0.000016870 29 1 0.000000437 0.000003532 0.000003584 30 1 0.000000686 0.000007471 0.000009909 31 1 -0.000000706 0.000004211 0.000008472 32 1 -0.000002313 -0.000003683 -0.000000446 33 1 -0.000003197 -0.000007592 -0.000006314 34 1 -0.000014239 -0.000006707 0.000015870 35 1 -0.000000897 -0.000011216 0.000026726 36 1 -0.000019511 -0.000010318 0.000023373 37 1 0.000006429 0.000078755 -0.000029303 38 1 0.000002335 -0.000033003 0.000062153 39 1 0.000050467 -0.000054174 -0.000073887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253670 RMS 0.000063220 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000095 Magnitude of corrector gradient = 0.0006826571 Magnitude of analytic gradient = 0.0006838286 Magnitude of difference = 0.0000776279 Angle between gradients (degrees)= 6.5125 Pt 37 Step number 32 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913986 -1.380980 -0.657119 2 16 0 1.094756 0.005198 -1.504716 3 7 0 -0.449985 -0.168043 -1.191006 4 6 0 -0.883040 -0.580636 0.131496 5 6 0 -2.394061 -0.724098 0.207040 6 13 0 1.305154 2.551625 0.392521 7 8 0 1.791928 1.199079 -0.698571 8 6 0 1.654321 -2.649916 -1.165401 9 6 0 2.188446 -3.760572 -0.527005 10 6 0 2.963872 -3.599708 0.616931 11 6 0 3.214678 -2.327871 1.116362 12 6 0 2.694863 -1.208014 0.475872 13 6 0 -2.958162 -1.619655 1.109386 14 6 0 -4.338956 -1.740256 1.199744 15 6 0 -5.156664 -0.963840 0.388022 16 6 0 -4.591337 -0.070646 -0.514838 17 6 0 -3.211165 0.051045 -0.608477 18 6 0 2.811073 3.188781 1.430836 19 8 0 0.125329 3.610958 -0.250794 20 6 0 -0.426382 0.462782 1.078480 21 7 0 0.076737 1.357037 1.606254 22 6 0 -1.139698 3.404147 -0.804737 23 1 0 -0.415132 -1.518659 0.468964 24 1 0 1.033959 -2.766823 -2.047805 25 1 0 1.998136 -4.751675 -0.921890 26 1 0 3.377728 -4.468542 1.115514 27 1 0 3.821882 -2.202480 2.005317 28 1 0 2.897354 -0.208306 0.838988 29 1 0 -2.318650 -2.231320 1.738609 30 1 0 -4.774388 -2.443989 1.899660 31 1 0 -6.234286 -1.059091 0.456682 32 1 0 -5.227573 0.532566 -1.152170 33 1 0 -2.751910 0.727018 -1.318723 34 1 0 2.489384 3.895019 2.201877 35 1 0 3.540642 3.704881 0.799082 36 1 0 3.337706 2.370024 1.931732 37 1 0 -1.850567 3.012949 -0.061380 38 1 0 -1.114816 2.693227 -1.642113 39 1 0 -1.539889 4.353102 -1.176072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819629 0.000000 3 N 2.710094 1.585766 0.000000 4 C 3.014270 2.632882 1.451475 0.000000 5 C 4.442695 3.953964 2.458284 1.519695 0.000000 6 Al 4.115555 3.182462 3.603424 3.829803 4.944589 7 O 2.583276 1.600396 2.671646 3.318411 4.694811 8 C 1.391394 2.734571 3.253990 3.521657 4.688472 9 C 2.398899 4.041423 4.506493 4.469860 5.546023 10 C 2.765541 4.581520 5.167144 4.914182 6.094636 11 C 2.394502 4.099675 4.839273 4.562247 5.903975 12 C 1.386850 2.820453 3.708112 3.648780 5.118945 13 C 5.188000 5.089187 3.699991 2.518325 1.390849 14 C 6.532711 6.315532 4.828212 3.798582 2.408455 15 C 7.159638 6.603162 5.027867 4.298431 2.778885 16 C 6.637504 5.772112 4.197319 3.798592 2.403358 17 C 5.321676 4.398444 2.830451 2.523241 1.390530 18 C 5.103629 4.658155 5.364403 5.435371 6.625838 19 O 5.318255 3.938732 3.936475 4.328096 5.034844 20 C 3.448055 3.032515 2.355645 1.481229 2.457611 21 N 3.999385 3.541464 3.229237 2.617377 3.520479 22 C 5.678399 4.127421 3.658613 4.101329 4.431651 23 H 2.590716 2.915016 2.140298 1.101231 2.148509 24 H 2.151516 2.825375 3.112853 3.633683 4.583490 25 H 3.382126 4.876846 5.203403 5.177680 6.065250 26 H 3.849390 5.664973 6.202073 5.851346 6.939721 27 H 3.376906 4.963002 5.710014 5.317695 6.637572 28 H 2.140213 2.964438 3.914994 3.864008 5.353922 29 H 4.937388 5.212726 4.041245 2.714507 2.150141 30 H 7.238886 7.213540 5.782094 4.662733 3.389535 31 H 8.230341 7.661244 6.080048 5.382425 3.862884 32 H 7.410034 6.354074 4.828841 4.664974 3.384590 33 H 5.162554 3.918221 2.473116 2.702918 2.135824 34 H 6.028357 5.551082 6.054751 5.974212 7.011679 35 H 5.534664 4.997749 5.906361 6.195183 7.428800 36 H 4.774846 4.736285 5.526290 5.455451 6.738049 37 H 5.816646 4.450248 3.654640 3.726548 3.785890 38 H 5.171366 3.482325 2.971930 3.730628 4.090715 39 H 6.714035 5.094471 4.650685 5.146159 5.331095 6 7 8 9 10 6 Al 0.000000 7 O 1.804664 0.000000 8 C 5.441054 3.879642 0.000000 9 C 6.439686 4.978433 1.387947 0.000000 10 C 6.374998 5.111981 2.407018 1.391313 0.000000 11 C 5.289585 4.213974 2.782961 2.409656 1.389210 12 C 4.009130 2.826430 2.419832 2.788866 2.410905 13 C 6.007440 5.811827 5.245103 5.809379 6.263674 14 C 7.136374 7.059110 6.506978 7.047717 7.558342 15 C 7.356195 7.358114 7.186480 7.912624 8.540685 16 C 6.516764 6.510917 6.788528 7.718883 8.415246 17 C 5.258521 5.133911 5.592701 6.609906 7.277411 18 C 1.936971 3.087385 6.493758 7.246676 6.838813 19 O 1.711148 2.965673 6.509444 7.659778 7.797690 20 C 2.798575 2.936145 4.364999 5.220309 5.311372 21 N 2.099809 2.877334 5.121183 5.932962 5.820965 22 C 2.852634 3.669881 6.677447 7.904864 8.241020 23 H 4.419552 3.690576 2.869413 3.577254 3.971187 24 H 5.857869 4.257150 1.084967 2.152489 3.393977 25 H 7.452925 5.958512 2.143571 1.083714 2.151196 26 H 7.355340 6.158538 3.388230 2.147902 1.083851 27 H 5.615741 4.796074 3.866778 3.392406 2.148497 28 H 3.217398 2.359404 3.394726 3.871315 3.399315 29 H 6.149836 5.882546 4.938927 5.271199 5.570969 30 H 8.011771 7.946022 7.124978 7.490204 7.928541 31 H 8.359698 8.417486 8.209264 8.899891 9.543927 32 H 7.009935 7.065648 7.582139 8.591810 9.343724 33 H 4.766269 4.610195 5.553563 6.721041 7.425461 34 H 2.545756 4.020837 7.407567 8.132984 7.675162 35 H 2.548077 3.402941 6.913815 7.701943 7.329588 36 H 2.556055 3.267880 6.133988 6.704505 6.124227 37 H 3.221400 4.118727 6.750640 7.900064 8.207689 38 H 3.164813 3.401752 6.036933 7.335294 7.831987 39 H 3.714846 4.612687 7.697101 8.952848 9.313749 11 12 13 14 15 11 C 0.000000 12 C 1.390869 0.000000 13 C 6.213339 5.703287 0.000000 14 C 7.576915 7.090972 1.388992 0.000000 15 C 8.512957 7.855814 2.404967 1.389374 0.000000 16 C 8.287929 7.440688 2.775751 2.406467 1.390160 17 C 7.065818 6.135325 2.409627 2.783942 2.409972 18 C 5.540329 4.500807 7.517211 8.687446 9.045250 19 O 6.832488 5.509359 6.222324 7.118244 7.016859 20 C 4.587647 3.591221 3.278324 4.491805 4.988742 21 N 4.864691 3.835601 4.279975 5.408958 5.853123 22 C 7.450318 6.133176 5.675321 6.381072 6.052933 23 H 3.774847 3.125479 2.624375 3.997442 4.774568 24 H 3.867838 3.399623 5.217364 6.361496 6.892591 25 H 3.392532 3.872557 6.204879 7.329987 8.200898 26 H 2.146871 3.392121 6.946920 8.185221 9.254621 27 H 1.083817 2.144373 6.863773 8.213518 9.206745 28 H 2.161062 1.082716 6.029270 7.405485 8.101939 29 H 5.569043 5.270387 1.085832 2.147825 3.388939 30 H 8.028214 7.703540 2.145399 1.083847 2.149890 31 H 9.556564 8.930412 3.387218 2.146719 1.084001 32 H 9.197823 8.273158 3.859653 3.389227 2.148593 33 H 7.131771 6.052459 3.383064 3.866372 3.399238 34 H 6.358361 5.390942 7.828213 8.909928 9.239081 35 H 6.049877 4.995633 8.407225 9.586350 9.879729 36 H 4.769715 3.916010 7.498783 8.738498 9.254837 37 H 7.454405 6.226243 4.904945 5.511395 5.191059 38 H 7.180887 5.849719 5.437796 6.174707 5.816539 39 H 8.514492 7.182483 6.550469 7.113951 6.617955 16 17 18 19 20 16 C 0.000000 17 C 1.388687 0.000000 18 C 8.318966 7.090243 0.000000 19 O 5.989230 4.892148 3.196769 0.000000 20 C 4.491109 3.281825 4.246921 3.461556 0.000000 21 N 5.322427 4.173842 3.295853 2.920813 1.153849 22 C 4.906327 3.946238 4.544531 1.396394 3.564682 23 H 4.528277 3.382699 5.787365 5.207986 2.073101 24 H 6.423653 5.294632 7.122380 6.688120 4.726162 25 H 8.093138 7.092331 8.321480 8.596011 6.088541 26 H 9.246920 8.173880 7.684733 8.816077 6.228208 27 H 9.037597 7.834159 5.515202 7.249179 5.100039 28 H 7.611327 6.283027 3.449337 4.843400 3.399256 29 H 3.861559 3.393315 7.469022 6.637995 3.357773 30 H 3.390585 3.867766 9.459763 8.080475 5.294225 31 H 2.149455 3.392083 10.040514 7.921780 6.036099 32 H 1.083907 2.143214 8.851397 6.240395 5.294535 33 H 2.160091 1.082730 6.675862 4.211423 3.350296 34 H 8.558250 7.427684 1.093965 3.418339 4.641547 35 H 9.061461 7.805040 1.094414 3.574272 5.130940 36 H 8.649411 7.397165 1.094807 4.077095 4.305110 37 H 4.150423 3.305060 4.897807 2.073079 3.135432 38 H 4.582133 3.527635 5.010110 2.077488 3.584753 39 H 5.414621 4.650057 5.204084 2.044473 4.632224 21 22 23 24 25 21 N 0.000000 22 C 3.388695 0.000000 23 H 3.131293 5.136276 0.000000 24 H 5.592374 6.659645 3.160998 0.000000 25 H 6.884740 8.739402 4.267403 2.477289 0.000000 26 H 6.713772 9.277593 4.848260 4.289019 2.476782 27 H 5.182232 7.996746 4.558539 4.951646 4.288704 28 H 3.315852 5.661222 3.581412 4.283903 4.954946 29 H 4.316446 6.294206 2.396511 5.085635 5.662604 30 H 6.169871 7.397664 4.680411 7.030192 7.691141 31 H 6.854795 6.889594 5.837286 7.875036 9.127344 32 H 6.035260 5.007735 5.476786 7.134067 8.954725 33 H 4.117482 3.167085 3.701272 5.203008 7.261989 34 H 3.552039 4.738240 6.383346 8.034811 9.206767 35 H 4.261752 4.956638 6.560678 7.501412 8.766664 36 H 3.430160 5.348347 5.598691 6.894285 7.788209 37 H 3.039334 1.100432 4.783013 6.758117 8.708753 38 H 3.709055 1.098737 4.763002 5.881664 8.101590 39 H 4.396729 1.094788 6.200710 7.620889 9.771346 26 27 28 29 30 26 H 0.000000 27 H 2.474683 0.000000 28 H 4.296142 2.488334 0.000000 29 H 6.151596 6.146389 5.666446 0.000000 30 H 8.436273 8.600311 8.060952 2.470185 0.000000 31 H 10.220041 10.238756 9.179153 4.283650 2.476172 32 H 10.208069 9.967088 8.398098 4.945453 4.287065 33 H 8.395940 7.927543 6.119210 4.276301 4.950120 34 H 8.480477 6.244492 4.342946 7.801528 9.645556 35 H 8.181168 6.035811 3.965910 8.393599 10.399981 36 H 6.887220 4.598656 2.834746 7.294109 9.433018 37 H 9.202872 7.978008 5.807745 5.564299 6.494043 38 H 8.892604 7.851286 5.538255 6.093412 7.233783 39 H 10.356434 9.046850 6.675031 7.242683 8.131579 31 32 33 34 35 31 H 0.000000 32 H 2.476944 0.000000 33 H 4.297580 2.488867 0.000000 34 H 10.182894 9.061299 7.064135 0.000000 35 H 10.879425 9.526413 7.276605 1.763272 0.000000 36 H 10.274125 9.287126 7.095657 1.765853 1.762363 37 H 6.005573 4.329699 2.760220 4.973485 5.503117 38 H 6.685343 4.671538 2.578883 5.404703 5.353146 39 H 7.348136 5.309998 3.825942 5.277824 5.489374 36 37 38 39 36 H 0.000000 37 H 5.595000 0.000000 38 H 5.718548 1.772644 0.000000 39 H 6.114081 1.770613 1.775687 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882286 0.2198428 0.1473394 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7688523321 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7377629411 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46514127 A.U. after 7 cycles Convg = 0.4237D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14834652D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019975 0.000009853 -0.000006091 2 16 0.000014535 0.000043982 0.000021039 3 7 0.000001044 -0.000028420 -0.000033201 4 6 -0.000010517 -0.000025267 -0.000032424 5 6 -0.000011498 -0.000030679 -0.000026693 6 13 -0.000111607 -0.000005112 0.000145415 7 8 -0.000044216 0.000010182 0.000067391 8 6 -0.000121894 0.000003200 0.000087560 9 6 -0.000075778 0.000003764 0.000066579 10 6 0.000108787 0.000025768 -0.000073313 11 6 0.000250321 0.000031339 -0.000168278 12 6 0.000196173 0.000030393 -0.000143461 13 6 -0.000000819 0.000022289 0.000030670 14 6 0.000000237 0.000050858 0.000077980 15 6 -0.000009485 0.000028237 0.000064801 16 6 -0.000019906 -0.000028868 0.000004056 17 6 -0.000020541 -0.000055829 -0.000041179 18 6 -0.000116940 -0.000096768 0.000228585 19 8 0.000063246 0.000048242 -0.000051214 20 6 -0.000059545 -0.000006202 -0.000030851 21 7 -0.000163126 0.000022292 -0.000013712 22 6 0.000211912 -0.000018263 -0.000134787 23 1 -0.000000427 -0.000001362 -0.000001428 24 1 -0.000018956 0.000000613 0.000021040 25 1 -0.000014520 0.000002544 0.000014070 26 1 0.000012033 0.000002171 -0.000008052 27 1 0.000029780 0.000002554 -0.000027323 28 1 0.000022501 -0.000000468 -0.000018282 29 1 0.000000588 0.000003804 0.000003485 30 1 0.000001052 0.000008160 0.000009617 31 1 -0.000000401 0.000004481 0.000008374 32 1 -0.000002451 -0.000003914 -0.000000332 33 1 -0.000000734 -0.000005949 -0.000006809 34 1 -0.000013157 -0.000007291 0.000014334 35 1 -0.000007729 -0.000015372 0.000033000 36 1 -0.000023686 -0.000005079 0.000019167 37 1 -0.000104761 0.000015176 0.000124864 38 1 0.000027268 -0.000172134 -0.000084622 39 1 -0.000006758 0.000137075 -0.000139974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250321 RMS 0.000069330 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002139 Magnitude of corrector gradient = 0.0006798496 Magnitude of analytic gradient = 0.0007499152 Magnitude of difference = 0.0003098028 Angle between gradients (degrees)= 24.3995 Pt 37 Step number 33 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913969 -1.380987 -0.657094 2 16 0 1.094754 0.005183 -1.504717 3 7 0 -0.449986 -0.168013 -1.190970 4 6 0 -0.883035 -0.580594 0.131538 5 6 0 -2.394055 -0.724047 0.207079 6 13 0 1.305208 2.551632 0.392469 7 8 0 1.791953 1.199081 -0.698631 8 6 0 1.654582 -2.649887 -1.165559 9 6 0 2.188636 -3.760559 -0.527127 10 6 0 2.963695 -3.599749 0.617030 11 6 0 3.214227 -2.327947 1.116644 12 6 0 2.694497 -1.208076 0.476116 13 6 0 -2.958168 -1.619706 1.109310 14 6 0 -4.338961 -1.740365 1.199586 15 6 0 -5.156656 -0.963904 0.387896 16 6 0 -4.591318 -0.070592 -0.514834 17 6 0 -3.211149 0.051160 -0.608387 18 6 0 2.811354 3.189002 1.430279 19 8 0 0.125291 3.610925 -0.250727 20 6 0 -0.426311 0.462794 1.078524 21 7 0 0.076905 1.357001 1.606279 22 6 0 -1.139857 3.404102 -0.804364 23 1 0 -0.415142 -1.518629 0.468994 24 1 0 1.034551 -2.766756 -2.048171 25 1 0 1.998579 -4.751629 -0.922175 26 1 0 3.377456 -4.468599 1.115661 27 1 0 3.821066 -2.202601 2.005824 28 1 0 2.896730 -0.208409 0.839446 29 1 0 -2.318665 -2.231434 1.738480 30 1 0 -4.774402 -2.444212 1.899376 31 1 0 -6.234277 -1.059228 0.456457 32 1 0 -5.227543 0.532664 -1.152136 33 1 0 -2.751892 0.727235 -1.318529 34 1 0 2.489943 3.895128 2.201518 35 1 0 3.540372 3.705352 0.798148 36 1 0 3.338529 2.370382 1.930738 37 1 0 -1.851664 3.016213 -0.059240 38 1 0 -1.115556 2.689965 -1.639833 39 1 0 -1.538684 4.353046 -1.179068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819627 0.000000 3 N 2.710095 1.585767 0.000000 4 C 3.014266 2.632891 1.451476 0.000000 5 C 4.442684 3.953962 2.458276 1.519694 0.000000 6 Al 4.115539 3.182453 3.603396 3.829795 4.944592 7 O 2.583285 1.600392 2.671635 3.318430 4.694826 8 C 1.391376 2.734563 3.254159 3.521922 4.688759 9 C 2.398895 4.041419 4.506595 4.470031 5.546216 10 C 2.765542 4.581515 5.167097 4.914095 6.094523 11 C 2.394484 4.099658 4.839097 4.561933 5.903612 12 C 1.386826 2.820438 3.707921 3.648451 5.118596 13 C 5.187957 5.089163 3.699957 2.518327 1.390845 14 C 6.532653 6.315493 4.828165 3.798582 2.408450 15 C 7.159588 6.603123 5.027822 4.298428 2.778882 16 C 6.637479 5.772090 4.197294 3.798587 2.403357 17 C 5.321677 4.398445 2.830452 2.523235 1.390529 18 C 5.103648 4.658070 5.364405 5.435539 6.626044 19 O 5.318242 3.938747 3.936417 4.328011 5.034747 20 C 3.448016 3.032521 2.355649 1.481228 2.457646 21 N 3.999280 3.541430 3.229224 2.617369 3.520535 22 C 5.678434 4.127545 3.658605 4.101178 4.431438 23 H 2.590710 2.915017 2.140294 1.101232 2.148501 24 H 2.151471 2.825352 3.113215 3.634223 4.584120 25 H 3.382108 4.876834 5.203581 5.177987 6.065630 26 H 3.849390 5.664965 6.202008 5.851228 6.939563 27 H 3.376863 4.962961 5.709722 5.317181 6.636967 28 H 2.140185 2.964429 3.914682 3.863454 5.353333 29 H 4.937331 5.212697 4.041206 2.714511 2.150137 30 H 7.238805 7.213486 5.782032 4.662732 3.389526 31 H 8.230276 7.661192 6.079991 5.382421 3.862879 32 H 7.410015 6.354053 4.828820 4.664967 3.384589 33 H 5.162592 3.918254 2.473158 2.702913 2.135825 34 H 6.028333 5.551072 6.054856 5.974435 7.011990 35 H 5.534777 4.997548 5.906141 6.195177 7.428752 36 H 4.774831 4.736142 5.526423 5.455912 6.738621 37 H 5.820033 4.453884 3.658525 3.729833 3.788754 38 H 5.168796 3.480199 2.968586 3.726711 4.086700 39 H 6.713599 5.093620 4.650310 5.146685 5.331973 6 7 8 9 10 6 Al 0.000000 7 O 1.804664 0.000000 8 C 5.441077 3.879620 0.000000 9 C 6.439709 4.978433 1.387948 0.000000 10 C 6.374989 5.112016 2.406997 1.391284 0.000000 11 C 5.289525 4.214026 2.782910 2.409605 1.389194 12 C 4.009055 2.826486 2.419781 2.788828 2.410897 13 C 6.007520 5.811872 5.245357 5.809541 6.263495 14 C 7.136478 7.059155 6.507204 7.047854 7.558139 15 C 7.356269 7.358139 7.186705 7.912765 8.540508 16 C 6.516769 6.510913 6.788776 7.719053 8.415122 17 C 5.258475 5.133896 5.592981 6.610104 7.277326 18 C 1.936947 3.087267 6.493775 7.246765 6.838985 19 O 1.711143 2.965699 6.509487 7.659802 7.797651 20 C 2.798585 2.936170 4.365181 5.220418 5.311249 21 N 2.099811 2.877314 5.121260 5.932979 5.820784 22 C 2.852623 3.669987 6.677584 7.904940 8.240960 23 H 4.419557 3.690605 2.869715 3.577452 3.971084 24 H 5.857921 4.257086 1.084943 2.152470 3.393931 25 H 7.452964 5.958491 2.143569 1.083700 2.151146 26 H 7.355328 6.158577 3.388210 2.147875 1.083850 27 H 5.615620 4.796125 3.866702 3.392329 2.148454 28 H 3.217228 2.359501 3.394671 3.871264 3.399285 29 H 6.149953 5.882612 4.939154 5.271334 5.570751 30 H 8.011922 7.946083 7.125164 7.490299 7.928293 31 H 8.359799 8.417514 8.209460 8.900004 9.543726 32 H 7.009913 7.065628 7.582378 8.591979 9.343616 33 H 4.766130 4.610145 5.553861 6.721267 7.425437 34 H 2.545827 4.020786 7.407581 8.133009 7.675169 35 H 2.547862 3.402750 6.913857 7.702166 7.330065 36 H 2.556074 3.267632 6.133990 6.704609 6.124442 37 H 3.222689 4.121496 6.754435 7.903643 8.210723 38 H 3.163778 3.400324 6.034288 7.332466 7.829063 39 H 3.715178 4.612099 7.696636 8.952571 9.313664 11 12 13 14 15 11 C 0.000000 12 C 1.390866 0.000000 13 C 6.212899 5.702893 0.000000 14 C 7.576462 7.090576 1.388992 0.000000 15 C 8.512541 7.855444 2.404967 1.389373 0.000000 16 C 8.287575 7.440359 2.775748 2.406463 1.390156 17 C 7.065503 6.135020 2.409621 2.783934 2.409965 18 C 5.540523 4.500930 7.517585 8.687858 9.045572 19 O 6.832381 5.509255 6.222293 7.118234 7.016827 20 C 4.587287 3.590842 3.278422 4.491925 4.988847 21 N 4.864295 3.835189 4.280121 5.409154 5.853308 22 C 7.450147 6.133031 5.675125 6.380879 6.052737 23 H 3.774488 3.125115 2.624348 3.997410 4.774542 24 H 3.867763 3.399548 5.217971 6.362078 6.893166 25 H 3.392465 3.872504 6.205257 7.330348 8.201252 26 H 2.146866 3.392118 6.946680 8.184950 9.254383 27 H 1.083792 2.144352 6.863054 8.212778 9.206060 28 H 2.161037 1.082701 6.028633 7.404851 8.101339 29 H 5.568563 5.269973 1.085831 2.147825 3.388938 30 H 8.027726 7.703126 2.145395 1.083843 2.149884 31 H 9.556135 8.930036 3.387218 2.146721 1.083999 32 H 9.197496 8.272853 3.859650 3.389223 2.148589 33 H 7.131534 6.052217 3.383059 3.866360 3.399224 34 H 6.358318 5.390876 7.828680 8.910475 9.239582 35 H 6.050496 4.996097 8.407383 9.586494 9.879703 36 H 4.769958 3.916128 7.499596 8.739374 9.255592 37 H 7.456943 6.228868 4.907301 5.513286 5.192709 38 H 7.178066 5.847090 5.433808 6.170937 5.813168 39 H 8.514466 7.182307 6.551746 7.115420 6.619294 16 17 18 19 20 16 C 0.000000 17 C 1.388684 0.000000 18 C 8.319133 7.090328 0.000000 19 O 5.989133 4.892002 3.196676 0.000000 20 C 4.491166 3.281833 4.247166 3.461489 0.000000 21 N 5.322542 4.173879 3.296121 2.920786 1.153845 22 C 4.906109 3.945995 4.544443 1.396384 3.564506 23 H 4.528264 3.382697 5.787585 5.207917 2.073087 24 H 6.424238 5.295243 7.122338 6.688227 4.726556 25 H 8.093502 7.092708 8.321554 8.596067 6.088768 26 H 9.246747 8.173755 7.684940 8.816026 6.228054 27 H 9.037001 7.833618 5.515447 7.248991 5.099454 28 H 7.610777 6.282498 3.449460 4.843209 3.398570 29 H 3.861556 3.393309 7.469485 6.637999 3.357887 30 H 3.390575 3.867753 9.460278 8.080509 5.294372 31 H 2.149447 3.392072 10.040878 7.921776 6.036222 32 H 1.083907 2.143212 8.851490 6.240278 5.294578 33 H 2.160079 1.082727 6.675773 4.211181 3.350241 34 H 8.558607 7.427927 1.093952 3.418458 4.641828 35 H 9.061239 7.804773 1.094382 3.573770 5.131020 36 H 8.649950 7.397582 1.094765 4.077086 4.305715 37 H 4.152304 3.307764 4.898190 2.073331 3.137848 38 H 4.578997 3.524015 5.009516 2.077856 3.581175 39 H 5.415566 4.650704 5.204471 2.044840 4.633374 21 22 23 24 25 21 N 0.000000 22 C 3.388559 0.000000 23 H 3.131258 5.136140 0.000000 24 H 5.592626 6.659924 3.161574 0.000000 25 H 6.884858 8.739542 4.267750 2.477284 0.000000 26 H 6.713565 9.277501 4.848123 4.288975 2.476729 27 H 5.181616 7.996438 4.557973 4.951546 4.288610 28 H 3.315110 5.660952 3.580839 4.283828 4.954880 29 H 4.316607 6.294037 2.396474 5.086193 5.662956 30 H 6.170114 7.397493 4.680368 7.030726 7.691463 31 H 6.855018 6.889419 5.837254 7.875575 9.127670 32 H 6.035359 5.007522 5.476775 7.134625 8.955081 33 H 4.117426 3.166802 3.701290 5.203605 7.262371 34 H 3.552344 4.738341 6.383567 8.034844 9.206808 35 H 4.261857 4.956141 6.560824 7.501257 8.766822 36 H 3.430802 5.348391 5.599209 6.894216 7.788300 37 H 3.040776 1.101061 4.786170 6.762308 8.712542 38 H 3.706211 1.099359 4.759201 5.879244 8.098777 39 H 4.398247 1.095428 6.201212 7.620267 9.771046 26 27 28 29 30 26 H 0.000000 27 H 2.474656 0.000000 28 H 4.296115 2.488300 0.000000 29 H 6.151310 6.145617 5.665795 0.000000 30 H 8.435944 8.599522 8.060306 2.470183 0.000000 31 H 10.219774 10.238054 9.178554 4.283651 2.476172 32 H 10.207916 9.966529 8.397583 4.945449 4.287056 33 H 8.395885 7.927108 6.118759 4.276297 4.950105 34 H 8.480489 6.244397 4.342780 7.802043 9.646203 35 H 8.181737 6.036653 3.966548 8.393924 10.400255 36 H 6.887490 4.598984 2.834831 7.295033 9.434031 37 H 9.205786 7.979998 5.809739 5.566658 6.495753 38 H 8.889598 7.848456 5.535869 6.089387 7.230002 39 H 10.356430 9.046931 6.674891 7.244020 8.133228 31 32 33 34 35 31 H 0.000000 32 H 2.476934 0.000000 33 H 4.297561 2.488854 0.000000 34 H 10.183461 9.061608 7.064213 0.000000 35 H 10.879417 9.526063 7.276131 1.763197 0.000000 36 H 10.274937 9.287567 7.095836 1.765863 1.762284 37 H 6.006867 4.331165 2.763265 4.973235 5.503097 38 H 6.682228 4.669072 2.575488 5.404444 5.352796 39 H 7.349574 5.310718 3.825941 5.279004 5.488688 36 37 38 39 36 H 0.000000 37 H 5.596000 0.000000 38 H 5.717515 1.773856 0.000000 39 H 6.114659 1.771749 1.776846 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882267 0.2198477 0.1473392 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7703618055 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7392709056 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46514081 A.U. after 7 cycles Convg = 0.7024D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14834857D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013615 0.000015125 -0.000015208 2 16 0.000014677 0.000038756 0.000017475 3 7 0.000004334 -0.000039172 -0.000035040 4 6 -0.000011394 -0.000026355 -0.000031967 5 6 -0.000010510 -0.000029070 -0.000028461 6 13 -0.000108739 -0.000011098 0.000147271 7 8 -0.000047161 0.000012669 0.000070766 8 6 -0.000116453 -0.000005881 0.000086316 9 6 -0.000083142 0.000006048 0.000050069 10 6 0.000114765 0.000019427 -0.000062607 11 6 0.000244311 0.000039352 -0.000166160 12 6 0.000200619 0.000028047 -0.000125958 13 6 -0.000000641 0.000020091 0.000030879 14 6 -0.000000030 0.000049592 0.000075667 15 6 -0.000010023 0.000026337 0.000065305 16 6 -0.000020132 -0.000026577 0.000003537 17 6 -0.000019843 -0.000054619 -0.000042089 18 6 -0.000132932 -0.000088558 0.000224431 19 8 0.000045247 0.000051799 -0.000068827 20 6 -0.000063545 -0.000011244 -0.000034064 21 7 -0.000160068 0.000031345 -0.000010904 22 6 -0.000060853 -0.000030348 -0.000234565 23 1 -0.000000039 -0.000001737 -0.000001934 24 1 -0.000030156 -0.000003552 0.000008850 25 1 -0.000019717 -0.000005585 0.000008765 26 1 0.000013947 0.000002566 -0.000007565 27 1 0.000042033 0.000006836 -0.000015408 28 1 0.000028665 0.000010217 -0.000017062 29 1 0.000000716 0.000003684 0.000004610 30 1 0.000000051 0.000007581 0.000012808 31 1 -0.000001591 0.000004765 0.000010056 32 1 -0.000002239 -0.000003926 -0.000000594 33 1 -0.000005697 -0.000009967 -0.000007152 34 1 -0.000018437 -0.000007467 0.000022112 35 1 0.000009965 -0.000004345 0.000019314 36 1 -0.000015088 -0.000022625 0.000034295 37 1 0.000121049 0.000143967 -0.000183088 38 1 -0.000024699 0.000104135 0.000209444 39 1 0.000109135 -0.000240210 -0.000013314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244311 RMS 0.000074228 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000008126 Magnitude of corrector gradient = 0.0006614783 Magnitude of analytic gradient = 0.0008028955 Magnitude of difference = 0.0004663626 Angle between gradients (degrees)= 35.5046 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0001161109 Current lowest Hessian eigenvalue = 0.0000203713 Pt 37 Step number 34 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913970 -1.380986 -0.657105 2 16 0 1.094755 0.005185 -1.504720 3 7 0 -0.449985 -0.168039 -1.190993 4 6 0 -0.883036 -0.580619 0.131513 5 6 0 -2.394058 -0.724078 0.207052 6 13 0 1.305192 2.551636 0.392475 7 8 0 1.791939 1.199075 -0.698604 8 6 0 1.654380 -2.649914 -1.165442 9 6 0 2.188483 -3.760574 -0.527036 10 6 0 2.963810 -3.599722 0.616967 11 6 0 3.214541 -2.327893 1.116455 12 6 0 2.694749 -1.208032 0.475953 13 6 0 -2.958162 -1.619668 1.109362 14 6 0 -4.338955 -1.740288 1.199697 15 6 0 -5.156662 -0.963858 0.387987 16 6 0 -4.591334 -0.070633 -0.514839 17 6 0 -3.211162 0.051075 -0.608456 18 6 0 2.811142 3.188828 1.430720 19 8 0 0.125318 3.610951 -0.250762 20 6 0 -0.426345 0.462787 1.078500 21 7 0 0.076822 1.357021 1.606263 22 6 0 -1.139735 3.404138 -0.804646 23 1 0 -0.415136 -1.518651 0.468972 24 1 0 1.034018 -2.766819 -2.047853 25 1 0 1.998182 -4.751676 -0.921932 26 1 0 3.377697 -4.468553 1.115530 27 1 0 3.821795 -2.202498 2.005383 28 1 0 2.897286 -0.208316 0.839039 29 1 0 -2.318652 -2.231327 1.738594 30 1 0 -4.774387 -2.444009 1.899628 31 1 0 -6.234286 -1.059099 0.456663 32 1 0 -5.227569 0.532583 -1.152168 33 1 0 -2.751915 0.727044 -1.318708 34 1 0 2.489392 3.895043 2.201767 35 1 0 3.540786 3.704908 0.799034 36 1 0 3.337683 2.370041 1.931702 37 1 0 -1.850706 3.013551 -0.061128 38 1 0 -1.114998 2.692772 -1.641599 39 1 0 -1.539661 4.352948 -1.176562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819625 0.000000 3 N 2.710085 1.585765 0.000000 4 C 3.014257 2.632885 1.451474 0.000000 5 C 4.442679 3.953960 2.458277 1.519695 0.000000 6 Al 4.115550 3.182460 3.603423 3.829813 4.944606 7 O 2.583279 1.600395 2.671643 3.318419 4.694817 8 C 1.391392 2.734563 3.254029 3.521725 4.688542 9 C 2.398898 4.041417 4.506513 4.469902 5.546068 10 C 2.765541 4.581515 5.167123 4.914150 6.094597 11 C 2.394500 4.099671 4.839218 4.562150 5.903864 12 C 1.386849 2.820451 3.708052 3.648676 5.118835 13 C 5.187971 5.089175 3.699974 2.518324 1.390848 14 C 6.532678 6.315517 4.828194 3.798582 2.408455 15 C 7.159613 6.603151 5.027854 4.298434 2.778887 16 C 6.637488 5.772107 4.197314 3.798596 2.403360 17 C 5.321668 4.398445 2.830453 2.523245 1.390531 18 C 5.103639 4.658152 5.364409 5.435404 6.625881 19 O 5.318254 3.938752 3.936468 4.328068 5.034811 20 C 3.448028 3.032519 2.355652 1.481232 2.457634 21 N 3.999329 3.541450 3.229238 2.617378 3.520513 22 C 5.678407 4.127461 3.658616 4.101290 4.431594 23 H 2.590702 2.915014 2.140292 1.101232 2.148506 24 H 2.151517 2.825365 3.112897 3.633758 4.583567 25 H 3.382126 4.876838 5.203426 5.177729 6.065304 26 H 3.849390 5.664969 6.202065 5.851339 6.939710 27 H 3.376910 4.963007 5.709986 5.317641 6.637510 28 H 2.140214 2.964441 3.914956 3.863941 5.353853 29 H 4.937361 5.212717 4.041231 2.714505 2.150141 30 H 7.238855 7.213527 5.782079 4.662732 3.389535 31 H 8.230319 7.661237 6.080040 5.382428 3.862887 32 H 7.410021 6.354071 4.828839 4.664978 3.384592 33 H 5.162557 3.918233 2.473129 2.702930 2.135828 34 H 6.028329 5.551041 6.054701 5.974176 7.011651 35 H 5.534726 4.997830 5.906453 6.195283 7.428912 36 H 4.774839 4.736272 5.526256 5.455415 6.738014 37 H 5.817210 4.450839 3.655289 3.727138 3.786426 38 H 5.171014 3.482078 2.971453 3.729990 4.090033 39 H 6.713822 5.094201 4.650477 5.146096 5.331095 6 7 8 9 10 6 Al 0.000000 7 O 1.804660 0.000000 8 C 5.441062 3.879636 0.000000 9 C 6.439697 4.978434 1.387947 0.000000 10 C 6.375000 5.111993 2.407017 1.391312 0.000000 11 C 5.289571 4.213993 2.782958 2.409654 1.389210 12 C 4.009107 2.826450 2.419829 2.788864 2.410905 13 C 6.007486 5.811843 5.245158 5.809409 6.263611 14 C 7.136429 7.059127 6.507024 7.047738 7.558271 15 C 7.356241 7.358127 7.186530 7.912651 8.540625 16 C 6.516789 6.510922 6.788587 7.718920 8.415204 17 C 5.258529 5.133913 5.592770 6.609952 7.277381 18 C 1.936969 3.087379 6.493771 7.246702 6.838853 19 O 1.711142 2.965693 6.509462 7.659788 7.797679 20 C 2.798596 2.936154 4.365042 5.220330 5.311322 21 N 2.099828 2.877323 5.121188 5.932947 5.820886 22 C 2.852636 3.669913 6.677484 7.904885 8.241003 23 H 4.419572 3.690590 2.869488 3.577301 3.971151 24 H 5.857875 4.257139 1.084971 2.152492 3.393979 25 H 7.452937 5.958511 2.143572 1.083716 2.151197 26 H 7.355348 6.158549 3.388231 2.147903 1.083852 27 H 5.615741 4.796098 3.866782 3.392411 2.148505 28 H 3.217377 2.359426 3.394726 3.871318 3.399320 29 H 6.149879 5.882563 4.938990 5.271237 5.570903 30 H 8.011820 7.946038 7.125033 7.490234 7.928467 31 H 8.359740 8.417498 8.209321 8.899925 9.543869 32 H 7.009955 7.065651 7.582195 8.591846 9.343687 33 H 4.766277 4.610201 5.553626 6.721086 7.425447 34 H 2.545704 4.020801 7.407551 8.132981 7.675166 35 H 2.548177 3.403025 6.913859 7.701987 7.329643 36 H 2.556015 3.267873 6.133984 6.704513 6.124246 37 H 3.221617 4.119170 6.751294 7.900689 8.208213 38 H 3.164601 3.401567 6.036594 7.334911 7.831557 39 H 3.714807 4.612474 7.696888 8.952663 9.313590 11 12 13 14 15 11 C 0.000000 12 C 1.390868 0.000000 13 C 6.213203 5.703162 0.000000 14 C 7.576774 7.090846 1.388993 0.000000 15 C 8.512831 7.855700 2.404968 1.389374 0.000000 16 C 8.287824 7.440588 2.775750 2.406465 1.390159 17 C 7.065725 6.135233 2.409625 2.783939 2.409971 18 C 5.540370 4.500833 7.517298 8.687545 9.045330 19 O 6.832456 5.509328 6.222311 7.118239 7.016851 20 C 4.587525 3.591090 3.278364 4.491854 4.988790 21 N 4.864544 3.835446 4.280037 5.409039 5.853207 22 C 7.450271 6.133133 5.675274 6.381028 6.052889 23 H 3.774740 3.125367 2.624363 3.997429 4.774560 24 H 3.867839 3.399624 5.217419 6.361540 6.892641 25 H 3.392532 3.872558 6.204915 7.330012 8.200929 26 H 2.146869 3.392120 6.946891 8.185184 9.254593 27 H 1.083824 2.144376 6.863698 8.213441 9.206676 28 H 2.161068 1.082721 6.029201 7.405417 8.101875 29 H 5.568896 5.270255 1.085832 2.147826 3.388940 30 H 8.028064 7.703408 2.145398 1.083849 2.149892 31 H 9.556437 8.930298 3.387217 2.146717 1.084002 32 H 9.197728 8.273068 3.859652 3.389225 2.148591 33 H 7.131708 6.052395 3.383064 3.866367 3.399231 34 H 6.358355 5.390917 7.828233 8.909962 9.239094 35 H 6.049948 4.995712 8.407362 9.586502 9.879876 36 H 4.769736 3.916015 7.498779 8.738502 9.254828 37 H 7.454827 6.226667 4.905428 5.511810 5.191420 38 H 7.180449 5.849314 5.437111 6.174049 5.815945 39 H 8.514341 7.182307 6.550552 7.114083 6.618077 16 17 18 19 20 16 C 0.000000 17 C 1.388687 0.000000 18 C 8.319010 7.090267 0.000000 19 O 5.989207 4.892112 3.196752 0.000000 20 C 4.491147 3.281849 4.246961 3.461532 0.000000 21 N 5.322495 4.173885 3.295882 2.920804 1.153848 22 C 4.906277 3.946180 4.544519 1.396394 3.564647 23 H 4.528274 3.382699 5.787416 5.207967 2.073100 24 H 6.423716 5.294709 7.122384 6.688140 4.726213 25 H 8.093182 7.092387 8.321507 8.596024 6.088570 26 H 9.246905 8.173875 7.684778 8.816072 6.228180 27 H 9.037538 7.834107 5.515256 7.249160 5.099955 28 H 7.611266 6.282967 3.449361 4.843375 3.399154 29 H 3.861559 3.393314 7.469112 6.637977 3.357797 30 H 3.390586 3.867765 9.459861 8.080460 5.294260 31 H 2.149458 3.392085 10.040589 7.921766 6.036141 32 H 1.083907 2.143214 8.851430 6.240375 5.294573 33 H 2.160083 1.082728 6.675877 4.211400 3.350330 34 H 8.558225 7.427635 1.093973 3.418253 4.641512 35 H 9.061586 7.805148 1.094416 3.574399 5.131041 36 H 8.649379 7.397120 1.094824 4.077045 4.305052 37 H 4.150794 3.305552 4.897873 2.073045 3.135913 38 H 4.581583 3.527017 5.009969 2.077465 3.584133 39 H 5.414671 4.650029 5.204093 2.044460 4.632292 21 22 23 24 25 21 N 0.000000 22 C 3.388684 0.000000 23 H 3.131284 5.136244 0.000000 24 H 5.592392 6.659691 3.161073 0.000000 25 H 6.884735 8.739427 4.267455 2.477290 0.000000 26 H 6.713711 9.277583 4.848252 4.289023 2.476787 27 H 5.182113 7.996712 4.558485 4.951654 4.288712 28 H 3.315710 5.661190 3.581350 4.283906 4.954950 29 H 4.316485 6.294154 2.396501 5.085698 5.662650 30 H 6.169937 7.397609 4.680399 7.030248 7.691178 31 H 6.854874 6.889545 5.837280 7.875096 9.127385 32 H 6.035329 5.007693 5.476784 7.134128 8.954768 33 H 4.117533 3.167051 3.701281 5.203078 7.262040 34 H 3.551996 4.738151 6.383333 8.034786 9.206766 35 H 4.261835 4.956767 6.560779 7.501459 8.766708 36 H 3.430063 5.348292 5.598674 6.894277 7.788219 37 H 3.039679 1.100389 4.783589 6.758801 8.709402 38 H 3.708541 1.098701 4.762394 5.881364 8.101211 39 H 4.396898 1.094761 6.200646 7.620633 9.771149 26 27 28 29 30 26 H 0.000000 27 H 2.474686 0.000000 28 H 4.296145 2.488340 0.000000 29 H 6.151567 6.146307 5.666373 0.000000 30 H 8.436235 8.600224 8.060878 2.470183 0.000000 31 H 10.220014 10.238684 9.179088 4.283649 2.476172 32 H 10.208057 9.967035 8.398042 4.945453 4.287066 33 H 8.395945 7.927513 6.119170 4.276303 4.950118 34 H 8.480492 6.244507 4.342921 7.801552 9.645587 35 H 8.181212 6.035866 3.965982 8.393728 10.400125 36 H 6.887243 4.598685 2.834746 7.294107 9.433016 37 H 9.203402 7.978402 5.808112 5.564775 6.494416 38 H 8.892168 7.850864 5.537897 6.092720 7.233114 39 H 10.356302 9.046759 6.674899 7.242764 8.131730 31 32 33 34 35 31 H 0.000000 32 H 2.476947 0.000000 33 H 4.297576 2.488858 0.000000 34 H 10.182900 9.061264 7.064082 0.000000 35 H 10.879568 9.526536 7.276716 1.763305 0.000000 36 H 10.274109 9.287090 7.095619 1.765832 1.762401 37 H 6.005860 4.329986 2.760761 4.973346 5.503275 38 H 6.684784 4.671102 2.578340 5.404493 5.353264 39 H 7.348277 5.310033 3.825826 5.277883 5.489433 36 37 38 39 36 H 0.000000 37 H 5.595074 0.000000 38 H 5.718304 1.772584 0.000000 39 H 6.114058 1.770572 1.775608 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882277 0.2198442 0.1473395 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7702261523 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7391366458 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46514105 A.U. after 7 cycles Convg = 0.6165D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14835135D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019514 0.000009937 -0.000006305 2 16 0.000014243 0.000043709 0.000020526 3 7 0.000000727 -0.000028601 -0.000033753 4 6 -0.000010591 -0.000025822 -0.000032810 5 6 -0.000011444 -0.000031174 -0.000027486 6 13 -0.000109980 -0.000004104 0.000143462 7 8 -0.000044114 0.000009808 0.000066855 8 6 -0.000130517 0.000001432 0.000089181 9 6 -0.000081519 0.000001507 0.000068933 10 6 0.000112016 0.000025783 -0.000074003 11 6 0.000261825 0.000033883 -0.000169368 12 6 0.000203962 0.000034576 -0.000146470 13 6 -0.000000559 0.000023414 0.000032335 14 6 0.000000055 0.000052601 0.000081835 15 6 -0.000010118 0.000029449 0.000067596 16 6 -0.000020336 -0.000030079 0.000003587 17 6 -0.000020657 -0.000058018 -0.000043525 18 6 -0.000116857 -0.000104384 0.000244323 19 8 0.000064759 0.000049542 -0.000051176 20 6 -0.000060291 -0.000007046 -0.000031922 21 7 -0.000162714 0.000023581 -0.000013825 22 6 0.000228052 -0.000011002 -0.000136048 23 1 -0.000000557 -0.000000870 -0.000000953 24 1 -0.000013950 0.000001175 0.000021106 25 1 -0.000011756 0.000003942 0.000012910 26 1 0.000010015 0.000001985 -0.000007219 27 1 0.000021908 0.000001167 -0.000027982 28 1 0.000018015 -0.000004174 -0.000016406 29 1 0.000000314 0.000003333 0.000002646 30 1 0.000001211 0.000007197 0.000007169 31 1 0.000000053 0.000003642 0.000006813 32 1 -0.000002268 -0.000003425 -0.000000263 33 1 -0.000000394 -0.000004909 -0.000005468 34 1 -0.000009782 -0.000006035 0.000009381 35 1 -0.000012131 -0.000018071 0.000034426 36 1 -0.000024344 0.000002165 0.000011967 37 1 -0.000118899 0.000006912 0.000143124 38 1 0.000030339 -0.000186823 -0.000101151 39 1 -0.000013227 0.000153797 -0.000142044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261825 RMS 0.000072556 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000005516 Magnitude of corrector gradient = 0.0007087909 Magnitude of analytic gradient = 0.0007848150 Magnitude of difference = 0.0003544520 Angle between gradients (degrees)= 26.8404 Pt 37 Step number 35 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913973 -1.380987 -0.657104 2 16 0 1.094753 0.005185 -1.504720 3 7 0 -0.449987 -0.168015 -1.190976 4 6 0 -0.883034 -0.580604 0.131529 5 6 0 -2.394054 -0.724061 0.207072 6 13 0 1.305198 2.551626 0.392476 7 8 0 1.791954 1.199078 -0.698622 8 6 0 1.654501 -2.649900 -1.165512 9 6 0 2.188574 -3.760566 -0.527087 10 6 0 2.963741 -3.599737 0.617007 11 6 0 3.214355 -2.327924 1.116566 12 6 0 2.694602 -1.208058 0.476044 13 6 0 -2.958165 -1.619688 1.109338 14 6 0 -4.338959 -1.740330 1.199636 15 6 0 -5.156656 -0.963884 0.387932 16 6 0 -4.591319 -0.070609 -0.514837 17 6 0 -3.211149 0.051125 -0.608413 18 6 0 2.811264 3.188931 1.430456 19 8 0 0.125296 3.610928 -0.250743 20 6 0 -0.426325 0.462791 1.078514 21 7 0 0.076872 1.357010 1.606271 22 6 0 -1.139811 3.404124 -0.804487 23 1 0 -0.415136 -1.518636 0.468987 24 1 0 1.034390 -2.766781 -2.048073 25 1 0 1.998453 -4.751645 -0.922092 26 1 0 3.377519 -4.468583 1.115631 27 1 0 3.821274 -2.202566 2.005693 28 1 0 2.896893 -0.208382 0.839323 29 1 0 -2.318661 -2.231400 1.738521 30 1 0 -4.774399 -2.444152 1.899452 31 1 0 -6.234277 -1.059193 0.456513 32 1 0 -5.227546 0.532634 -1.152150 33 1 0 -2.751890 0.727173 -1.318582 34 1 0 2.489780 3.895102 2.201626 35 1 0 3.540431 3.705204 0.798430 36 1 0 3.338291 2.370283 1.931031 37 1 0 -1.851291 3.015008 -0.059976 38 1 0 -1.115288 2.691145 -1.640686 39 1 0 -1.539142 4.353113 -1.177947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819628 0.000000 3 N 2.710097 1.585766 0.000000 4 C 3.014267 2.632889 1.451476 0.000000 5 C 4.442685 3.953961 2.458277 1.519694 0.000000 6 Al 4.115541 3.182452 3.603394 3.829794 4.944590 7 O 2.583283 1.600395 2.671640 3.318431 4.694828 8 C 1.391382 2.734567 3.254116 3.521845 4.688672 9 C 2.398897 4.041422 4.506570 4.469979 5.546155 10 C 2.765542 4.581518 5.167113 4.914116 6.094549 11 C 2.394491 4.099664 4.839148 4.562019 5.903711 12 C 1.386835 2.820444 3.707977 3.648544 5.118694 13 C 5.187969 5.089171 3.699968 2.518328 1.390847 14 C 6.532669 6.315504 4.828178 3.798583 2.408452 15 C 7.159599 6.603131 5.027831 4.298428 2.778883 16 C 6.637481 5.772091 4.197295 3.798587 2.403357 17 C 5.321672 4.398439 2.830445 2.523235 1.390529 18 C 5.103645 4.658101 5.364397 5.435480 6.625973 19 O 5.318244 3.938742 3.936420 4.328025 5.034764 20 C 3.448025 3.032520 2.355645 1.481228 2.457639 21 N 3.999304 3.541437 3.229222 2.617371 3.520524 22 C 5.678434 4.127516 3.658608 4.101234 4.431511 23 H 2.590709 2.915015 2.140297 1.101231 2.148504 24 H 2.151484 2.825362 3.113129 3.634082 4.583952 25 H 3.382113 4.876839 5.203539 5.177902 6.065523 26 H 3.849390 5.664968 6.202026 5.851252 6.939596 27 H 3.376873 4.962971 5.709795 5.317308 6.637117 28 H 2.140193 2.964431 3.914761 3.863596 5.353484 29 H 4.937348 5.212708 4.041220 2.714512 2.150138 30 H 7.238827 7.213500 5.782049 4.662733 3.389529 31 H 8.230289 7.661202 6.080002 5.382421 3.862880 32 H 7.410014 6.354052 4.828819 4.664967 3.384589 33 H 5.162573 3.918236 2.473135 2.702910 2.135824 34 H 6.028350 5.551085 6.054825 5.974372 7.011900 35 H 5.534735 4.997598 5.906184 6.195156 7.428742 36 H 4.774846 4.736194 5.526386 5.455779 6.738455 37 H 5.818810 4.452583 3.657110 3.728622 3.787683 38 H 5.169731 3.480970 2.969792 3.728140 4.088164 39 H 6.713805 5.093982 4.650486 5.146529 5.331683 6 7 8 9 10 6 Al 0.000000 7 O 1.804665 0.000000 8 C 5.441068 3.879628 0.000000 9 C 6.439699 4.978434 1.387948 0.000000 10 C 6.374987 5.112005 2.407005 1.391295 0.000000 11 C 5.289536 4.214009 2.782929 2.409624 1.389200 12 C 4.009071 2.826468 2.419799 2.788841 2.410900 13 C 6.007497 5.811867 5.245281 5.809489 6.263541 14 C 7.136449 7.059150 6.507135 7.047809 7.558192 15 C 7.356248 7.358137 7.186633 7.912717 8.540552 16 C 6.516767 6.510919 6.788696 7.718995 8.415150 17 C 5.258486 5.133905 5.592892 6.610038 7.277342 18 C 1.936955 3.087310 6.493774 7.246739 6.838930 19 O 1.711146 2.965699 6.509474 7.659792 7.797657 20 C 2.798580 2.936170 4.365127 5.220383 5.311278 21 N 2.099807 2.877322 5.121233 5.932966 5.820824 22 C 2.852637 3.669970 6.677554 7.904928 8.240986 23 H 4.419552 3.690600 2.869624 3.577390 3.971108 24 H 5.857907 4.257106 1.084948 2.152475 3.393945 25 H 7.452950 5.958497 2.143569 1.083703 2.151162 26 H 7.355325 6.158565 3.388217 2.147883 1.083850 27 H 5.615644 4.796107 3.866724 3.392351 2.148464 28 H 3.217268 2.359472 3.394689 3.871279 3.399291 29 H 6.149922 5.882602 4.939086 5.271290 5.570808 30 H 8.011883 7.946075 7.125103 7.490262 7.928357 31 H 8.359772 8.417512 8.209393 8.899960 9.543775 32 H 7.009918 7.065637 7.582300 8.591921 9.343639 33 H 4.766163 4.610159 5.553767 6.721193 7.425435 34 H 2.545817 4.020814 7.407588 8.133010 7.675173 35 H 2.547903 3.402794 6.913838 7.702093 7.329915 36 H 2.556072 3.267714 6.134001 6.704588 6.124384 37 H 3.222244 4.120523 6.753072 7.902348 8.209610 38 H 3.164169 3.400854 6.035254 7.333497 7.830125 39 H 3.715084 4.612362 7.696863 8.952724 9.313733 11 12 13 14 15 11 C 0.000000 12 C 1.390867 0.000000 13 C 6.213023 5.703006 0.000000 14 C 7.576590 7.090690 1.388992 0.000000 15 C 8.512657 7.855548 2.404967 1.389374 0.000000 16 C 8.287671 7.440450 2.775749 2.406465 1.390158 17 C 7.065587 6.135103 2.409624 2.783937 2.409967 18 C 5.540460 4.500891 7.517463 8.687726 9.045467 19 O 6.832407 5.509282 6.222291 7.118225 7.016824 20 C 4.587383 3.590946 3.278397 4.491895 4.988821 21 N 4.864395 3.835296 4.280085 5.409106 5.853265 22 C 7.450206 6.133083 5.675194 6.380946 6.052801 23 H 3.774587 3.125217 2.624359 3.997422 4.774550 24 H 3.867787 3.399572 5.217812 6.361925 6.893011 25 H 3.392487 3.872521 6.205153 7.330248 8.201151 26 H 2.146869 3.392119 6.946736 8.185014 9.254437 27 H 1.083795 2.144355 6.863235 8.212964 9.206231 28 H 2.161042 1.082702 6.028798 7.405015 8.101493 29 H 5.568699 5.270094 1.085831 2.147825 3.388938 30 H 8.027865 7.703246 2.145396 1.083843 2.149885 31 H 9.556254 8.930141 3.387218 2.146721 1.083999 32 H 9.197584 8.272936 3.859651 3.389225 2.148591 33 H 7.131594 6.052278 3.383061 3.866365 3.399229 34 H 6.358334 5.390902 7.828545 8.910317 9.239437 35 H 6.050303 4.995949 8.407312 9.586428 9.879687 36 H 4.769891 3.916100 7.499361 8.739121 9.255374 37 H 7.456000 6.227901 4.906412 5.512564 5.192075 38 H 7.179087 5.848042 5.435266 6.172313 5.814394 39 H 8.514503 7.182402 6.551309 7.114908 6.618824 16 17 18 19 20 16 C 0.000000 17 C 1.388685 0.000000 18 C 8.319075 7.090295 0.000000 19 O 5.989150 4.892034 3.196708 0.000000 20 C 4.491154 3.281835 4.247080 3.461499 0.000000 21 N 5.322519 4.173877 3.296020 2.920787 1.153847 22 C 4.906177 3.946073 4.544477 1.396386 3.564575 23 H 4.528267 3.382696 5.787510 5.207927 2.073090 24 H 6.424076 5.295074 7.122355 6.688200 4.726454 25 H 8.093396 7.092598 8.321532 8.596049 6.088704 26 H 9.246783 8.173777 7.684874 8.816033 6.228086 27 H 9.037147 7.833750 5.515366 7.249033 5.099596 28 H 7.610917 6.282632 3.449422 4.843256 3.398744 29 H 3.861557 3.393311 7.469340 6.637989 3.357859 30 H 3.390578 3.867757 9.460120 8.080491 5.294337 31 H 2.149448 3.392075 10.040764 7.921768 6.036193 32 H 1.083907 2.143212 8.851455 6.240301 5.294570 33 H 2.160084 1.082727 6.675788 4.211238 3.350256 34 H 8.558504 7.427858 1.093953 3.418428 4.641746 35 H 9.061280 7.804828 1.094386 3.573906 5.130969 36 H 8.649794 7.397461 1.094768 4.077092 4.305536 37 H 4.151588 3.306751 4.898067 2.073260 3.136957 38 H 4.580133 3.525327 5.009742 2.077737 3.582496 39 H 5.415239 4.650492 5.204337 2.044724 4.632988 21 22 23 24 25 21 N 0.000000 22 C 3.388621 0.000000 23 H 3.131266 5.136191 0.000000 24 H 5.592559 6.659859 3.161420 0.000000 25 H 6.884821 8.739514 4.267653 2.477284 0.000000 26 H 6.713608 9.277534 4.848151 4.288987 2.476745 27 H 5.181762 7.996527 4.558113 4.951573 4.288637 28 H 3.315295 5.661033 3.580984 4.283850 4.954898 29 H 4.316568 6.294102 2.396489 5.086047 5.662859 30 H 6.170058 7.397557 4.680383 7.030581 7.691369 31 H 6.854968 6.889478 5.837264 7.875425 9.127573 32 H 6.035341 5.007585 5.476777 7.134470 8.954976 33 H 4.117445 3.166885 3.701280 5.203439 7.262259 34 H 3.552250 4.738322 6.383505 8.034848 9.206805 35 H 4.261791 4.956275 6.560758 7.501294 8.766766 36 H 3.430604 5.348391 5.599060 6.894247 7.788282 37 H 3.040255 1.100869 4.785005 6.760826 8.711181 38 H 3.707276 1.099167 4.760587 5.880139 8.099808 39 H 4.397727 1.095224 6.201065 7.620569 9.771215 26 27 28 29 30 26 H 0.000000 27 H 2.474664 0.000000 28 H 4.296121 2.488307 0.000000 29 H 6.151378 6.145812 5.665966 0.000000 30 H 8.436022 8.599723 8.060475 2.470184 0.000000 31 H 10.219834 10.238230 9.178708 4.283651 2.476172 32 H 10.207946 9.966666 8.397713 4.945450 4.287058 33 H 8.395887 7.927209 6.118869 4.276297 4.950110 34 H 8.480489 6.244424 4.342833 7.801897 9.646022 35 H 8.181562 6.036399 3.966355 8.393808 10.400155 36 H 6.887416 4.598891 2.834814 7.294769 9.433743 37 H 9.204708 7.979227 5.808979 5.565773 6.495102 38 H 8.890687 7.849467 5.536723 6.090862 7.231386 39 H 10.356465 9.046908 6.674954 7.243566 8.132655 31 32 33 34 35 31 H 0.000000 32 H 2.476936 0.000000 33 H 4.297567 2.488859 0.000000 34 H 10.183301 9.061519 7.064187 0.000000 35 H 10.879398 9.526143 7.276243 1.763204 0.000000 36 H 10.274705 9.287439 7.095780 1.765862 1.762289 37 H 6.006367 4.330604 2.762130 4.973359 5.503081 38 H 6.683362 4.669958 2.576704 5.404570 5.352880 39 H 7.349068 5.310466 3.825961 5.278588 5.488890 36 37 38 39 36 H 0.000000 37 H 5.595672 0.000000 38 H 5.717909 1.773480 0.000000 39 H 6.114467 1.771389 1.776489 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882271 0.2198464 0.1473394 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7700072913 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.7389168556 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46514101 A.U. after 7 cycles Convg = 0.3803D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14834538D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016008 0.000013091 -0.000011899 2 16 0.000015113 0.000040849 0.000018890 3 7 0.000003519 -0.000035773 -0.000034475 4 6 -0.000011150 -0.000025853 -0.000032073 5 6 -0.000010986 -0.000029517 -0.000027692 6 13 -0.000111165 -0.000008997 0.000147852 7 8 -0.000046498 0.000012338 0.000069874 8 6 -0.000115343 -0.000002171 0.000087603 9 6 -0.000079036 0.000006635 0.000055730 10 6 0.000111753 0.000021873 -0.000066570 11 6 0.000242394 0.000035314 -0.000168806 12 6 0.000196862 0.000026406 -0.000132068 13 6 -0.000000835 0.000020777 0.000030296 14 6 0.000000394 0.000049870 0.000075255 15 6 -0.000009471 0.000026736 0.000064425 16 6 -0.000020049 -0.000027152 0.000003973 17 6 -0.000020240 -0.000054688 -0.000040986 18 6 -0.000131352 -0.000088745 0.000221213 19 8 0.000051482 0.000050947 -0.000062890 20 6 -0.000061796 -0.000008918 -0.000032495 21 7 -0.000162054 0.000027187 -0.000011974 22 6 0.000024278 -0.000031079 -0.000202608 23 1 -0.000000118 -0.000001718 -0.000001931 24 1 -0.000028340 -0.000002463 0.000011798 25 1 -0.000018762 -0.000003806 0.000010534 26 1 0.000013823 0.000002378 -0.000007716 27 1 0.000041055 0.000006058 -0.000017200 28 1 0.000027959 0.000008945 -0.000017428 29 1 0.000000781 0.000003845 0.000004502 30 1 0.000000209 0.000007812 0.000012628 31 1 -0.000001491 0.000004871 0.000009910 32 1 -0.000002310 -0.000004022 -0.000000541 33 1 -0.000004014 -0.000008677 -0.000007442 34 1 -0.000018143 -0.000007554 0.000021628 35 1 0.000008104 -0.000005318 0.000020774 36 1 -0.000016017 -0.000021586 0.000033239 37 1 0.000052048 0.000104775 -0.000087727 38 1 -0.000009670 0.000018084 0.000118991 39 1 0.000073058 -0.000120753 -0.000054594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242394 RMS 0.000064695 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000003363 Magnitude of corrector gradient = 0.0006635907 Magnitude of analytic gradient = 0.0006997845 Magnitude of difference = 0.0002307012 Angle between gradients (degrees)= 19.2474 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0001523432 Current lowest Hessian eigenvalue = 0.0000205079 Pt 37 Step number 36 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14818 NET REACTION COORDINATE UP TO THIS POINT = 6.30088 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 36 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.914534 -1.380612 -0.657429 2 16 0 1.094935 0.005694 -1.504477 3 7 0 -0.449921 -0.168897 -1.191921 4 6 0 -0.883370 -0.581439 0.130492 5 6 0 -2.394394 -0.725033 0.206195 6 13 0 1.303596 2.551522 0.394551 7 8 0 1.790886 1.199333 -0.696944 8 6 0 1.650541 -2.649948 -1.162653 9 6 0 2.185962 -3.760436 -0.525100 10 6 0 2.967369 -3.598980 0.614762 11 6 0 3.222492 -2.326777 1.111093 12 6 0 2.701100 -1.207078 0.471559 13 6 0 -2.958179 -1.618971 1.110367 14 6 0 -4.338947 -1.738652 1.202175 15 6 0 -5.156954 -0.962965 0.390049 16 6 0 -4.591940 -0.071514 -0.514722 17 6 0 -3.211784 0.049310 -0.609769 18 6 0 2.807191 3.185792 1.438022 19 8 0 0.126618 3.612071 -0.252200 20 6 0 -0.428292 0.462517 1.077491 21 7 0 0.072394 1.357740 1.605913 22 6 0 -1.136523 3.403455 -0.810224 23 1 0 -0.415231 -1.519182 0.468380 24 1 0 1.025555 -2.767191 -2.041795 25 1 0 1.992155 -4.751880 -0.917496 26 1 0 3.382344 -4.467685 1.112643 27 1 0 3.834269 -2.200979 1.996899 28 1 0 2.906327 -0.207118 0.832481 29 1 0 -2.318435 -2.229956 1.740019 30 1 0 -4.774146 -2.441092 1.903542 31 1 0 -6.234569 -1.057449 0.459894 32 1 0 -5.228406 0.531144 -1.152349 33 1 0 -2.752957 0.724210 -1.321272 34 1 0 2.483939 3.892243 2.208221 35 1 0 3.540118 3.700817 0.809257 36 1 0 3.330353 2.365794 1.940582 37 1 0 -1.855560 3.036656 -0.061602 38 1 0 -1.112307 2.671761 -1.630301 39 1 0 -1.525601 4.347272 -1.207541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819636 0.000000 3 N 2.710089 1.585798 0.000000 4 C 3.014592 2.632782 1.451498 0.000000 5 C 4.443252 3.954210 2.458656 1.519719 0.000000 6 Al 4.116015 3.182937 3.604497 3.829881 4.944332 7 O 2.583208 1.600386 2.671755 3.317747 4.694190 8 C 1.391459 2.734589 3.250909 3.517337 4.684073 9 C 2.398906 4.041442 4.504629 4.467284 5.543295 10 C 2.765518 4.581578 5.167925 4.916123 6.097131 11 C 2.394505 4.099771 4.842204 4.567919 5.910485 12 C 1.386872 2.820514 3.711323 3.654610 5.125119 13 C 5.188955 5.089664 3.700621 2.518226 1.390865 14 C 6.533938 6.316311 4.829115 3.798508 2.408462 15 C 7.160837 6.604063 5.028850 4.298424 2.778876 16 C 6.638397 5.772878 4.198142 3.798660 2.403335 17 C 5.322226 4.398890 2.830972 2.523360 1.390515 18 C 5.102920 4.658664 5.364637 5.433406 6.623326 19 O 5.318621 3.938501 3.938425 4.330363 5.037469 20 C 3.449044 3.032403 2.355712 1.481129 2.456621 21 N 4.001846 3.542336 3.229754 2.617397 3.518835 22 C 5.676231 4.123855 3.657707 4.102245 4.433933 23 H 2.591226 2.915135 2.140344 1.101219 2.148604 24 H 2.151594 2.825316 3.106516 3.624960 4.573829 25 H 3.382175 4.876890 5.200266 5.172958 6.059701 26 H 3.849369 5.665040 6.202971 5.853533 6.942607 27 H 3.376957 4.963163 5.714212 5.325645 6.646900 28 H 2.140227 2.964423 3.919703 3.872300 5.362659 29 H 4.938337 5.213058 4.041729 2.714332 2.150158 30 H 7.240279 7.214393 5.783051 4.662634 3.389552 31 H 8.231691 7.662288 6.081132 5.382419 3.862876 32 H 7.410895 6.354899 4.829653 4.665069 3.384560 33 H 5.162987 3.918686 2.473529 2.703275 2.135891 34 H 6.028198 5.551462 6.054863 5.972399 7.008958 35 H 5.533047 4.998622 5.907606 6.194003 7.427669 36 H 4.773862 4.736624 5.525189 5.451428 6.733056 37 H 5.837883 4.469233 3.678181 3.751355 3.809510 38 H 5.150726 3.463476 2.949622 3.706226 4.068743 39 H 6.704164 5.079831 4.642534 5.147328 5.336828 6 7 8 9 10 6 Al 0.000000 7 O 1.804779 0.000000 8 C 5.440639 3.879891 0.000000 9 C 6.439343 4.978446 1.387924 0.000000 10 C 6.375368 5.111604 2.407053 1.391385 0.000000 11 C 5.290878 4.213306 2.783054 2.409751 1.389221 12 C 4.010738 2.825722 2.419958 2.788966 2.410934 13 C 6.005674 5.810579 5.241167 5.807134 6.267231 14 C 7.134153 7.057851 6.503602 7.045959 7.562284 15 C 7.354613 7.357280 7.183229 7.910863 8.544220 16 C 6.516474 6.510663 6.785035 7.716748 8.417951 17 C 5.259124 5.133894 5.588728 6.607344 7.279522 18 C 1.936990 3.088199 6.492859 7.244989 6.836414 19 O 1.711236 2.964606 6.508775 7.659584 7.798766 20 C 2.798175 2.935348 4.362021 5.218808 5.314169 21 N 2.099612 2.877752 5.120261 5.933305 5.825147 22 C 2.851570 3.666158 6.673502 7.901996 8.240548 23 H 4.419326 3.689886 2.864667 3.574413 3.973534 24 H 5.856773 4.257660 1.085009 2.152544 3.394085 25 H 7.452198 5.958698 2.143576 1.083742 2.151287 26 H 7.355686 6.158120 3.388256 2.147961 1.083853 27 H 5.617659 4.795240 3.866912 3.392536 2.148540 28 H 3.220346 2.358274 3.394846 3.871436 3.399390 29 H 6.147513 5.880930 4.935044 5.269034 5.574958 30 H 8.008882 7.944487 7.121922 7.488797 7.933014 31 H 8.357803 8.416607 8.206319 8.898410 9.547724 32 H 7.010127 7.065716 7.578876 8.589759 9.346194 33 H 4.768516 4.611078 5.549856 6.718546 7.427000 34 H 2.545612 4.021451 7.406592 8.131625 7.674063 35 H 2.548508 3.403803 6.913114 7.699646 7.324815 36 H 2.555866 3.269118 6.132659 6.702232 6.121119 37 H 3.228575 4.132310 6.770711 7.921439 8.231026 38 H 3.154532 3.386404 6.014367 7.312538 7.810651 39 H 3.714266 4.601013 7.684464 8.942950 9.308625 11 12 13 14 15 11 C 0.000000 12 C 1.390891 0.000000 13 C 6.221067 5.710093 0.000000 14 C 7.584823 7.097791 1.388983 0.000000 15 C 8.520270 7.862267 2.404956 1.389379 0.000000 16 C 8.294265 7.446522 2.775736 2.406468 1.390157 17 C 7.071567 6.140846 2.409636 2.783962 2.409983 18 C 5.537849 4.499179 7.512163 8.681766 9.040909 19 O 6.834685 5.511441 6.223854 7.119460 7.018516 20 C 4.594509 3.598305 3.276278 4.489311 4.986463 21 N 4.872743 3.843845 4.276768 5.404681 5.848938 22 C 7.451713 6.134113 5.677312 6.383302 6.055588 23 H 3.781312 3.131922 2.624631 3.997771 4.774877 24 H 3.867971 3.399758 5.208135 6.352883 6.884222 25 H 3.392643 3.872686 6.199447 7.324985 8.196054 26 H 2.146868 3.392144 6.951072 8.189871 9.258770 27 H 1.083858 2.144428 6.874737 8.224767 9.217197 28 H 2.161142 1.082729 6.038458 7.414598 8.110706 29 H 5.577346 5.277404 1.085835 2.147819 3.388934 30 H 8.036619 7.710555 2.145401 1.083852 2.149898 31 H 9.564061 8.936930 3.387205 2.146719 1.084002 32 H 9.203725 8.278621 3.859639 3.389232 2.148595 33 H 7.136590 6.057298 3.383117 3.866373 3.399173 34 H 6.358094 5.391310 7.822750 8.903420 9.233745 35 H 6.043499 4.990534 8.403492 9.582373 9.877532 36 H 4.766541 3.914001 7.490877 8.729827 9.247657 37 H 7.478519 6.249535 4.925865 5.528826 5.205781 38 H 7.161781 5.831405 5.415615 6.155149 5.801052 39 H 8.512543 7.178801 6.559043 7.124614 6.628547 16 17 18 19 20 16 C 0.000000 17 C 1.388691 0.000000 18 C 8.316874 7.089361 0.000000 19 O 5.991870 4.895513 3.197505 0.000000 20 C 4.489576 3.281069 4.244357 3.463480 0.000000 21 N 5.319387 4.172178 3.293794 2.921905 1.153838 22 C 4.909444 3.949327 4.544763 1.396580 3.565694 23 H 4.528480 3.382792 5.784548 5.209855 2.073238 24 H 6.415206 5.285680 7.121893 6.686233 4.719600 25 H 8.088161 7.087108 8.319819 8.595261 6.085102 26 H 9.250073 8.176337 7.681952 8.817313 6.231298 27 H 9.046759 7.842537 5.512217 7.252356 5.109692 28 H 7.619538 6.291036 3.447949 4.846599 3.410004 29 H 3.861548 3.393322 7.462813 6.639013 3.355740 30 H 3.390590 3.867791 9.452788 8.081181 5.291479 31 H 2.149459 3.392097 10.035699 7.923143 6.033620 32 H 1.083907 2.143203 8.850311 6.243290 5.293202 33 H 2.159990 1.082705 6.677450 4.215994 3.350614 34 H 8.555341 7.426337 1.093970 3.418937 4.639253 35 H 9.061665 7.806108 1.094431 3.575828 5.129017 36 H 8.644751 7.393914 1.094834 4.077428 4.300559 37 H 4.165792 3.326270 4.900241 2.072790 3.156076 38 H 4.569236 3.510917 5.004129 2.078047 3.561007 39 H 5.422925 4.655430 5.207795 2.045244 4.638618 21 22 23 24 25 21 N 0.000000 22 C 3.388827 0.000000 23 H 3.131843 5.136871 0.000000 24 H 5.588322 6.653437 3.151884 0.000000 25 H 6.883352 8.735538 4.262217 2.477368 0.000000 26 H 6.718234 9.277523 4.850807 4.289128 2.476865 27 H 5.193174 7.999900 4.567216 4.951820 4.288844 28 H 3.328386 5.663865 3.589823 4.284010 4.955097 29 H 4.313422 6.295711 2.396758 5.076712 5.657178 30 H 6.165116 7.399700 4.680785 7.022005 7.686405 31 H 6.850130 6.892238 5.837634 7.867088 9.122774 32 H 6.032392 5.011061 5.476975 7.126160 8.949972 33 H 4.117327 3.170550 3.701435 5.194823 7.257181 34 H 3.549934 4.738953 6.380890 8.033528 9.205043 35 H 4.260256 4.958035 6.558153 7.502443 8.765041 36 H 3.426729 5.347584 5.593730 6.893400 7.785928 37 H 3.052273 1.100905 4.807399 6.775443 8.729190 38 H 3.688258 1.099313 4.738605 5.858496 8.078132 39 H 4.405271 1.095460 6.201364 7.603944 9.759780 26 27 28 29 30 26 H 0.000000 27 H 2.474692 0.000000 28 H 4.296221 2.488458 0.000000 29 H 6.156290 6.158132 5.675706 0.000000 30 H 8.441619 8.612268 8.070159 2.470189 0.000000 31 H 10.224521 10.249466 9.187920 4.283644 2.476172 32 H 10.210950 9.975687 8.405860 4.945442 4.287075 33 H 8.397716 7.934641 6.126461 4.276378 4.950128 34 H 8.479140 6.244630 4.344633 7.795084 9.637622 35 H 8.175657 6.027290 3.959065 8.388267 10.394589 36 H 6.883649 4.594836 2.833296 7.284913 9.422867 37 H 9.226572 8.002775 5.830697 5.585454 6.510427 38 H 8.871151 7.833823 5.522922 6.069648 7.213763 39 H 10.352519 9.048549 6.674290 7.250975 8.143327 31 32 33 34 35 31 H 0.000000 32 H 2.476957 0.000000 33 H 4.297497 2.488706 0.000000 34 H 10.176861 9.059288 7.065327 0.000000 35 H 10.876932 9.527945 7.280257 1.763309 0.000000 36 H 10.266390 9.283562 7.095150 1.765812 1.762437 37 H 6.017423 4.340901 2.781996 4.971456 5.505710 38 H 6.671843 4.664006 2.565187 5.399705 5.353079 39 H 7.359738 5.317580 3.826999 5.286860 5.490617 36 37 38 39 36 H 0.000000 37 H 5.599330 0.000000 38 H 5.708069 1.773806 0.000000 39 H 6.116962 1.771938 1.776760 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882843 0.2197520 0.1473306 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.7029677867 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.6718861875 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46517719 A.U. after 9 cycles Convg = 0.6824D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14801948D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032586 0.000000166 0.000014451 2 16 -0.000008217 0.000027340 0.000023810 3 7 0.000015255 -0.000100359 -0.000038073 4 6 -0.000012428 -0.000021156 -0.000034996 5 6 -0.000018614 -0.000033131 -0.000021318 6 13 -0.000093210 -0.000007163 0.000137787 7 8 -0.000046456 0.000017284 0.000070678 8 6 -0.000114292 0.000019215 0.000083521 9 6 -0.000045970 0.000002387 0.000089597 10 6 0.000093980 0.000035291 -0.000088912 11 6 0.000238631 0.000011985 -0.000158668 12 6 0.000167024 0.000027487 -0.000158758 13 6 -0.000003553 0.000020179 0.000025330 14 6 -0.000002313 0.000039948 0.000070721 15 6 -0.000012879 0.000022654 0.000055777 16 6 -0.000026266 -0.000036898 0.000006135 17 6 -0.000030507 -0.000061355 -0.000044482 18 6 -0.000090765 -0.000086278 0.000192836 19 8 0.000038205 0.000043082 -0.000069458 20 6 -0.000057059 0.000008059 -0.000016757 21 7 -0.000161800 0.000020862 -0.000027451 22 6 -0.000014561 -0.000012589 -0.000211869 23 1 -0.000000845 -0.000000673 0.000000151 24 1 -0.000005909 0.000007568 0.000046306 25 1 -0.000010019 0.000016651 0.000026531 26 1 0.000012263 0.000002147 -0.000011144 27 1 0.000018278 -0.000003542 -0.000053125 28 1 0.000021947 -0.000015906 -0.000027086 29 1 0.000000335 0.000004508 0.000003317 30 1 0.000003178 0.000010872 0.000007760 31 1 0.000001310 0.000005141 0.000008419 32 1 -0.000003090 -0.000005213 -0.000000416 33 1 -0.000001404 -0.000009177 -0.000003884 34 1 -0.000012778 -0.000007793 0.000014173 35 1 -0.000016342 -0.000021179 0.000042785 36 1 -0.000029796 0.000001848 0.000012898 37 1 0.000093634 0.000115721 -0.000165182 38 1 -0.000037620 0.000214826 0.000159313 39 1 0.000120065 -0.000252811 0.000039283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252811 RMS 0.000072230 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.914587 -1.380604 -0.657402 2 16 0 1.094887 0.005630 -1.504451 3 7 0 -0.449930 -0.169300 -1.191981 4 6 0 -0.883433 -0.581543 0.130488 5 6 0 -2.394468 -0.725130 0.206158 6 13 0 1.303601 2.551481 0.394609 7 8 0 1.790771 1.199301 -0.696889 8 6 0 1.650391 -2.649944 -1.162446 9 6 0 2.185909 -3.760423 -0.524969 10 6 0 2.967611 -3.598956 0.614644 11 6 0 3.222913 -2.326754 1.110811 12 6 0 2.701419 -1.207061 0.471354 13 6 0 -2.958234 -1.618996 1.110401 14 6 0 -4.338997 -1.738657 1.202264 15 6 0 -5.157021 -0.963014 0.390115 16 6 0 -4.592030 -0.071647 -0.514750 17 6 0 -3.211871 0.049155 -0.609856 18 6 0 2.807100 3.185693 1.438221 19 8 0 0.126812 3.612081 -0.252232 20 6 0 -0.428446 0.462551 1.077402 21 7 0 0.072170 1.357817 1.605809 22 6 0 -1.136391 3.404407 -0.810273 23 1 0 -0.415317 -1.519225 0.468591 24 1 0 1.025116 -2.767183 -2.041349 25 1 0 1.991910 -4.751873 -0.917201 26 1 0 3.382707 -4.467652 1.112439 27 1 0 3.835005 -2.200942 1.996365 28 1 0 2.906864 -0.207112 0.832125 29 1 0 -2.318474 -2.229924 1.740091 30 1 0 -4.774171 -2.441012 1.903723 31 1 0 -6.234634 -1.057448 0.460033 32 1 0 -5.228519 0.530968 -1.152394 33 1 0 -2.752999 0.724026 -1.321372 34 1 0 2.483745 3.892097 2.208420 35 1 0 3.540103 3.700733 0.809620 36 1 0 3.330141 2.365669 1.940811 37 1 0 -1.854729 3.034086 -0.063444 38 1 0 -1.112204 2.677014 -1.633169 39 1 0 -1.526409 4.348865 -1.203245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819628 0.000000 3 N 2.709977 1.585780 0.000000 4 C 3.014662 2.632783 1.451480 0.000000 5 C 4.443348 3.954212 2.458652 1.519727 0.000000 6 Al 4.115983 3.182977 3.604828 3.829976 4.944432 7 O 2.583176 1.600394 2.671877 3.317729 4.694162 8 C 1.391436 2.734525 3.250510 3.517133 4.683895 9 C 2.398894 4.041394 4.504300 4.467187 5.543230 10 C 2.765511 4.581561 5.167787 4.916272 6.097347 11 C 2.394472 4.099769 4.842235 4.568246 5.910886 12 C 1.386835 2.820526 3.711419 3.654945 5.125490 13 C 5.189060 5.089661 3.700563 2.518201 1.390857 14 C 6.534055 6.316323 4.829092 3.798491 2.408455 15 C 7.160958 6.604090 5.028888 4.298428 2.778872 16 C 6.638508 5.772911 4.198234 3.798686 2.403336 17 C 5.322316 4.398904 2.831062 2.523393 1.390519 18 C 5.102870 4.658733 5.364903 5.433440 6.623354 19 O 5.318572 3.938491 3.938858 4.330538 5.037696 20 C 3.449141 3.032373 2.355800 1.481145 2.456602 21 N 4.001947 3.542327 3.229907 2.617416 3.518806 22 C 5.676986 4.124581 3.659004 4.103269 4.434971 23 H 2.591434 2.915269 2.140326 1.101224 2.148604 24 H 2.151527 2.825176 3.105831 3.624425 4.573273 25 H 3.382149 4.876817 5.199814 5.172708 6.059448 26 H 3.849361 5.665023 6.202845 5.853718 6.942879 27 H 3.376898 4.963156 5.714350 5.326125 6.647496 28 H 2.140184 2.964474 3.920013 3.872834 5.363236 29 H 4.938434 5.213040 4.041618 2.714282 2.150147 30 H 7.240395 7.214399 5.783003 4.662599 3.389538 31 H 8.231823 7.662324 6.081181 5.382419 3.862870 32 H 7.411012 6.354950 4.829788 4.665109 3.384566 33 H 5.163012 3.918653 2.473641 2.703273 2.135871 34 H 6.028122 5.551483 6.055090 5.972365 7.008909 35 H 5.533031 4.998779 5.907954 6.194092 7.427756 36 H 4.773789 4.736663 5.525341 5.451380 6.732994 37 H 5.835239 4.466350 3.675423 3.748839 3.807323 38 H 5.155371 3.467580 2.955462 3.712279 4.074544 39 H 6.705611 5.081890 4.644647 5.147931 5.337169 6 7 8 9 10 6 Al 0.000000 7 O 1.804741 0.000000 8 C 5.440542 3.879837 0.000000 9 C 6.439271 4.978408 1.387919 0.000000 10 C 6.375360 5.111589 2.407019 1.391348 0.000000 11 C 5.290924 4.213297 2.782979 2.409681 1.389194 12 C 4.010788 2.825712 2.419890 2.788918 2.410923 13 C 6.005703 5.810520 5.241002 5.807094 6.267508 14 C 7.134178 7.057792 6.503465 7.045939 7.562574 15 C 7.354681 7.357241 7.183108 7.910847 8.544487 16 C 6.516609 6.510655 6.784905 7.716710 8.418172 17 C 5.259284 5.133891 5.588567 6.607278 7.279706 18 C 1.936972 3.088264 6.492773 7.244896 6.836338 19 O 1.711172 2.964454 6.508667 7.659509 7.798761 20 C 2.798181 2.935274 4.361892 5.218807 5.314433 21 N 2.099586 2.877696 5.120172 5.933337 5.825426 22 C 2.851804 3.666555 6.674230 7.902775 8.241379 23 H 4.419366 3.689925 2.864604 3.574424 3.973766 24 H 5.856588 4.257558 1.084982 2.152527 3.394029 25 H 7.452086 5.958646 2.143568 1.083723 2.151223 26 H 7.355690 6.158107 3.388227 2.147930 1.083852 27 H 5.617753 4.795222 3.866811 3.392437 2.148481 28 H 3.220513 2.358292 3.394770 3.871369 3.399352 29 H 6.147485 5.880846 4.934879 5.269003 5.575265 30 H 8.008853 7.944402 7.121801 7.488799 7.933332 31 H 8.357849 8.416562 8.206223 8.898418 9.548010 32 H 7.010298 7.065733 7.578767 8.589729 9.346403 33 H 4.768667 4.611043 5.549665 6.718434 7.427094 34 H 2.545566 4.021466 7.406451 8.131493 7.673991 35 H 2.548520 3.403952 6.913114 7.699598 7.324699 36 H 2.555804 3.269180 6.132547 6.702115 6.121021 37 H 3.227657 4.130056 6.767708 7.918655 8.228731 38 H 3.156541 3.389325 6.019136 7.317530 7.815712 39 H 3.713851 4.602156 7.686160 8.944379 9.309608 11 12 13 14 15 11 C 0.000000 12 C 1.390889 0.000000 13 C 6.221535 5.710494 0.000000 14 C 7.585295 7.098188 1.388979 0.000000 15 C 8.520710 7.862648 2.404951 1.389378 0.000000 16 C 8.294654 7.446876 2.775733 2.406467 1.390155 17 C 7.071923 6.141180 2.409636 2.783965 2.409987 18 C 5.537795 4.499144 7.512095 8.681681 9.040880 19 O 6.834727 5.511471 6.224022 7.119649 7.018761 20 C 4.594972 3.598743 3.276241 4.489244 4.986384 21 N 4.873220 3.844287 4.276703 5.404571 5.848813 22 C 7.452537 6.134899 5.678264 6.384207 6.056465 23 H 3.781702 3.132331 2.624557 3.997710 4.774860 24 H 3.867868 3.399654 5.207584 6.352369 6.883739 25 H 3.392551 3.872619 6.199194 7.324751 8.195837 26 H 2.146854 3.392137 6.951429 8.190249 9.259114 27 H 1.083832 2.144406 6.875441 8.225486 9.217866 28 H 2.161119 1.082711 6.039058 7.415195 8.111289 29 H 5.577844 5.277809 1.085834 2.147816 3.388930 30 H 8.037109 7.710951 2.145391 1.083848 2.149899 31 H 9.564510 8.937313 3.387199 2.146717 1.084000 32 H 9.204096 8.278962 3.859635 3.389227 2.148588 33 H 7.136827 6.057527 3.383104 3.866385 3.399208 34 H 6.358084 5.391308 7.822591 8.903232 9.233615 35 H 6.043337 4.990417 8.403473 9.582345 9.877575 36 H 4.766469 3.913949 7.490714 8.729640 9.247525 37 H 7.476626 6.247545 4.924104 5.527447 5.204580 38 H 7.166614 5.835990 5.421319 6.160358 5.805517 39 H 8.513214 7.179633 6.558845 7.124258 6.628439 16 17 18 19 20 16 C 0.000000 17 C 1.388696 0.000000 18 C 8.316939 7.089464 0.000000 19 O 5.992181 4.895829 3.197402 0.000000 20 C 4.489515 3.281035 4.244343 3.463492 0.000000 21 N 5.319295 4.172133 3.293791 2.921817 1.153834 22 C 4.910370 3.950380 4.544742 1.396502 3.566374 23 H 4.528506 3.382836 5.784497 5.209971 2.073224 24 H 6.414728 5.285167 7.121770 6.686023 4.719177 25 H 8.087938 7.086866 8.319706 8.595144 6.084964 26 H 9.250352 8.176570 7.681871 8.817328 6.231614 27 H 9.047348 7.843073 5.512164 7.252456 5.110353 28 H 7.620094 6.291574 3.447960 4.846726 3.410704 29 H 3.861544 3.393319 7.462676 6.639112 3.355709 30 H 3.390587 3.867790 9.452628 8.081320 5.291391 31 H 2.149454 3.392098 10.035639 7.923372 6.033520 32 H 1.083907 2.143212 8.850425 6.243646 5.293143 33 H 2.160039 1.082714 6.677564 4.216306 3.350527 34 H 8.555320 7.426367 1.093971 3.418823 4.639164 35 H 9.061809 7.806285 1.094394 3.575744 5.129026 36 H 8.644714 7.393921 1.094810 4.077291 4.300502 37 H 4.164381 3.324186 4.900064 2.072734 3.154140 38 H 4.573312 3.515880 5.005310 2.077618 3.566309 39 H 5.423374 4.656222 5.206689 2.044607 4.637921 21 22 23 24 25 21 N 0.000000 22 C 3.389190 0.000000 23 H 3.131817 5.137859 0.000000 24 H 5.587978 6.654035 3.151515 0.000000 25 H 6.883262 8.736281 4.262062 2.477376 0.000000 26 H 6.718568 9.278382 4.851056 4.289080 2.476800 27 H 5.193864 8.000746 4.567721 4.951691 4.288720 28 H 3.329126 5.664667 3.590360 4.283899 4.955011 29 H 4.313362 6.296616 2.396625 5.076173 5.656929 30 H 6.164972 7.400551 4.680695 7.021518 7.686192 31 H 6.849970 6.893034 5.837616 7.866643 9.122586 32 H 6.032302 5.011907 5.477025 7.125727 8.949767 33 H 4.117240 3.171607 3.701473 5.194330 7.256927 34 H 3.549847 4.738748 6.380750 8.033315 9.204870 35 H 4.260250 4.957969 6.558171 7.502474 8.765007 36 H 3.426714 5.347649 5.593594 6.893251 7.785788 37 H 3.051102 1.100410 4.804956 6.772026 8.726207 38 H 3.692425 1.098564 4.744625 5.862937 8.083100 39 H 4.403705 1.094779 6.201939 7.605974 9.761344 26 27 28 29 30 26 H 0.000000 27 H 2.474646 0.000000 28 H 4.296185 2.488425 0.000000 29 H 6.156690 6.158882 5.676295 0.000000 30 H 8.442041 8.613021 8.070745 2.470179 0.000000 31 H 10.224890 10.250148 9.188499 4.283639 2.476176 32 H 10.211213 9.976246 8.406398 4.945438 4.287068 33 H 8.397848 7.935025 6.126877 4.276352 4.950136 34 H 8.479075 6.244677 4.344736 7.794856 9.637347 35 H 8.175511 6.027030 3.958882 8.388169 10.394481 36 H 6.883548 4.594770 2.833293 7.284684 9.422603 37 H 9.224397 8.001338 5.829251 5.583690 6.509193 38 H 8.876308 7.838549 5.527094 6.075525 7.218989 39 H 10.353395 9.048881 6.674846 7.250590 8.142705 31 32 33 34 35 31 H 0.000000 32 H 2.476944 0.000000 33 H 4.297538 2.488780 0.000000 34 H 10.176689 9.059320 7.065380 0.000000 35 H 10.876947 9.528149 7.280456 1.763279 0.000000 36 H 10.266225 9.283572 7.095169 1.765782 1.762405 37 H 6.016498 4.339800 2.779505 4.971912 5.505531 38 H 6.675851 4.666980 2.569745 5.400470 5.353427 39 H 7.359490 5.318321 3.828568 5.284831 5.490104 36 37 38 39 36 H 0.000000 37 H 5.598812 0.000000 38 H 5.710053 1.772817 0.000000 39 H 6.115901 1.770759 1.775242 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882718 0.2197444 0.1473225 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.6794811688 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.6484054942 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46517811 A.U. after 7 cycles Convg = 0.9527D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14810124D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023996 0.000005149 0.000001666 2 16 0.000003242 0.000026453 0.000025842 3 7 -0.000000346 -0.000040227 -0.000031584 4 6 -0.000012677 -0.000028735 -0.000025969 5 6 -0.000014531 -0.000033605 -0.000023254 6 13 -0.000103006 -0.000011926 0.000132760 7 8 -0.000045848 0.000002906 0.000062462 8 6 -0.000115314 0.000003518 0.000085543 9 6 -0.000063750 0.000001286 0.000073332 10 6 0.000106672 0.000025012 -0.000076075 11 6 0.000245073 0.000025953 -0.000159071 12 6 0.000186859 0.000027832 -0.000143346 13 6 -0.000005001 0.000017163 0.000029063 14 6 -0.000003853 0.000042763 0.000071989 15 6 -0.000011997 0.000021429 0.000056808 16 6 -0.000021317 -0.000033470 0.000001819 17 6 -0.000021819 -0.000057371 -0.000039439 18 6 -0.000108140 -0.000087961 0.000204210 19 8 0.000070844 0.000041779 -0.000031829 20 6 -0.000059689 0.000000100 -0.000030909 21 7 -0.000158756 0.000022673 -0.000022473 22 6 0.000176724 0.000079763 -0.000048727 23 1 -0.000000992 -0.000001051 -0.000000234 24 1 -0.000014322 0.000002166 0.000029421 25 1 -0.000012828 0.000005796 0.000017291 26 1 0.000011553 0.000002084 -0.000008890 27 1 0.000025047 0.000000650 -0.000035411 28 1 0.000021120 -0.000003740 -0.000020755 29 1 0.000000068 0.000003547 0.000003246 30 1 0.000001048 0.000008095 0.000008309 31 1 -0.000000134 0.000003936 0.000007370 32 1 -0.000002564 -0.000004376 -0.000000590 33 1 -0.000001593 -0.000007383 -0.000006499 34 1 -0.000013615 -0.000007122 0.000014064 35 1 -0.000002069 -0.000011900 0.000028384 36 1 -0.000019529 -0.000009032 0.000020410 37 1 -0.000063393 -0.000007674 0.000092514 38 1 0.000028182 -0.000178964 -0.000155879 39 1 -0.000023343 0.000154484 -0.000105571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245073 RMS 0.000065614 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000003983 Magnitude of corrector gradient = 0.0006313064 Magnitude of analytic gradient = 0.0007097224 Magnitude of difference = 0.0003485223 Angle between gradients (degrees)= 29.3886 Pt 38 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.914595 -1.380626 -0.657371 2 16 0 1.094852 0.005580 -1.504428 3 7 0 -0.449961 -0.169377 -1.191965 4 6 0 -0.883476 -0.581571 0.130518 5 6 0 -2.394511 -0.725171 0.206168 6 13 0 1.303616 2.551462 0.394609 7 8 0 1.790728 1.199269 -0.696892 8 6 0 1.650392 -2.649966 -1.162379 9 6 0 2.185947 -3.760438 -0.524925 10 6 0 2.967699 -3.598966 0.614629 11 6 0 3.223006 -2.326764 1.110765 12 6 0 2.701474 -1.207077 0.471330 13 6 0 -2.958283 -1.619045 1.110394 14 6 0 -4.339045 -1.738721 1.202229 15 6 0 -5.157061 -0.963082 0.390069 16 6 0 -4.592063 -0.071704 -0.514777 17 6 0 -3.211904 0.049115 -0.609857 18 6 0 2.807193 3.185710 1.438076 19 8 0 0.126891 3.612173 -0.252139 20 6 0 -0.428507 0.462578 1.077375 21 7 0 0.072124 1.357852 1.605747 22 6 0 -1.136358 3.404854 -0.810174 23 1 0 -0.415352 -1.519226 0.468682 24 1 0 1.025101 -2.767206 -2.041247 25 1 0 1.991956 -4.751885 -0.917139 26 1 0 3.382802 -4.467660 1.112419 27 1 0 3.835085 -2.200954 1.996304 28 1 0 2.906881 -0.207137 0.832117 29 1 0 -2.318528 -2.229982 1.740079 30 1 0 -4.774225 -2.441107 1.903649 31 1 0 -6.234673 -1.057541 0.459944 32 1 0 -5.228549 0.530911 -1.152425 33 1 0 -2.753016 0.724012 -1.321341 34 1 0 2.483925 3.892217 2.208211 35 1 0 3.540136 3.700674 0.809348 36 1 0 3.330296 2.365744 1.940682 37 1 0 -1.854627 3.033995 -0.063300 38 1 0 -1.112183 2.677620 -1.633652 39 1 0 -1.526454 4.349748 -1.202649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819629 0.000000 3 N 2.709988 1.585778 0.000000 4 C 3.014707 2.632788 1.451481 0.000000 5 C 4.443390 3.954212 2.458649 1.519727 0.000000 6 Al 4.115977 3.182992 3.604887 3.830014 4.944489 7 O 2.583169 1.600391 2.671886 3.317735 4.694168 8 C 1.391424 2.734511 3.250489 3.517148 4.683909 9 C 2.398891 4.041387 4.504295 4.467232 5.543279 10 C 2.765510 4.581562 5.167810 4.916359 6.097445 11 C 2.394457 4.099768 4.842269 4.568345 5.910998 12 C 1.386818 2.820530 3.711457 3.655034 5.125584 13 C 5.189101 5.089657 3.700550 2.518201 1.390854 14 C 6.534092 6.316314 4.829077 3.798489 2.408451 15 C 7.160991 6.604078 5.028876 4.298424 2.778868 16 C 6.638539 5.772901 4.198230 3.798682 2.403334 17 C 5.322350 4.398898 2.831063 2.523390 1.390520 18 C 5.102848 4.658720 5.364959 5.433521 6.623467 19 O 5.318660 3.938615 3.939055 4.330676 5.037863 20 C 3.449184 3.032355 2.355786 1.481142 2.456607 21 N 4.001958 3.542288 3.229891 2.617410 3.518820 22 C 5.677365 4.124967 3.659513 4.103709 4.435426 23 H 2.591497 2.915290 2.140336 1.101224 2.148606 24 H 2.151492 2.825134 3.105770 3.624394 4.573241 25 H 3.382138 4.876800 5.199795 5.172738 6.059484 26 H 3.849359 5.665022 6.202861 5.853798 6.942972 27 H 3.376864 4.963143 5.714366 5.326197 6.647585 28 H 2.140159 2.964480 3.920041 3.872886 5.363295 29 H 4.938472 5.213035 4.041599 2.714282 2.150143 30 H 7.240425 7.214384 5.782979 4.662596 3.389531 31 H 8.231849 7.662306 6.081162 5.382414 3.862864 32 H 7.411042 6.354941 4.829790 4.665106 3.384566 33 H 5.163036 3.918642 2.473650 2.703261 2.135869 34 H 6.028148 5.551500 6.055198 5.972518 7.009107 35 H 5.532925 4.998669 5.907912 6.194092 7.427783 36 H 4.773822 4.736704 5.525456 5.451535 6.733180 37 H 5.835137 4.466270 3.675399 3.748735 3.807284 38 H 5.155954 3.468069 2.956183 3.713075 4.075326 39 H 6.706364 5.082726 4.645583 5.148655 5.337891 6 7 8 9 10 6 Al 0.000000 7 O 1.804737 0.000000 8 C 5.440525 3.879818 0.000000 9 C 6.439264 4.978400 1.387917 0.000000 10 C 6.375370 5.111596 2.407001 1.391328 0.000000 11 C 5.290938 4.213307 2.782940 2.409646 1.389183 12 C 4.010799 2.825722 2.419856 2.788896 2.410922 13 C 6.005769 5.810532 5.241010 5.807145 6.267626 14 C 7.134251 7.057802 6.503468 7.045987 7.562691 15 C 7.354753 7.357243 7.183112 7.910891 8.544592 16 C 6.516672 6.510650 6.784915 7.716754 8.418262 17 C 5.259336 5.133884 5.588582 6.607322 7.279791 18 C 1.936966 3.088242 6.492740 7.244881 6.836349 19 O 1.711162 2.964501 6.508762 7.659603 7.798847 20 C 2.798187 2.935258 4.361909 5.218870 5.314555 21 N 2.099555 2.877655 5.120162 5.933373 5.825523 22 C 2.851886 3.666779 6.674644 7.903195 8.241774 23 H 4.419371 3.689929 2.864652 3.574499 3.973872 24 H 5.856551 4.257512 1.084963 2.152512 3.393993 25 H 7.452072 5.958628 2.143566 1.083713 2.151188 26 H 7.355700 6.158115 3.388208 2.147910 1.083851 27 H 5.617759 4.795228 3.866752 3.392380 2.148446 28 H 3.220518 2.358314 3.394730 3.871338 3.399339 29 H 6.147554 5.880866 4.934874 5.269046 5.575389 30 H 8.008939 7.944418 7.121788 7.488832 7.933449 31 H 8.357929 8.416563 8.206218 8.898453 9.548111 32 H 7.010358 7.065724 7.578780 8.589772 9.346489 33 H 4.768681 4.611010 5.549684 6.718476 7.427159 34 H 2.545566 4.021456 7.406471 8.131540 7.674071 35 H 2.548474 3.403853 6.912993 7.699500 7.324640 36 H 2.555829 3.269209 6.132570 6.702154 6.121084 37 H 3.227541 4.129924 6.767610 7.918564 8.228644 38 H 3.156873 3.389681 6.019725 7.318164 7.816376 39 H 3.714076 4.602717 7.687000 8.945185 9.310315 11 12 13 14 15 11 C 0.000000 12 C 1.390889 0.000000 13 C 6.221672 5.710601 0.000000 14 C 7.585432 7.098293 1.388978 0.000000 15 C 8.520831 7.862742 2.404950 1.389378 0.000000 16 C 8.294757 7.446956 2.775731 2.406465 1.390153 17 C 7.072016 6.141256 2.409636 2.783965 2.409986 18 C 5.537816 4.499151 7.512241 8.681841 9.041026 19 O 6.834794 5.511539 6.224183 7.119821 7.018942 20 C 4.595117 3.598864 3.276281 4.489278 4.986394 21 N 4.873342 3.844379 4.276758 5.404628 5.848845 22 C 7.452886 6.135235 5.678693 6.384617 6.056856 23 H 3.781804 3.132419 2.624548 3.997703 4.774859 24 H 3.867810 3.399599 5.207539 6.352321 6.883698 25 H 3.392505 3.872587 6.199230 7.324784 8.195870 26 H 2.146851 3.392138 6.951544 8.190366 9.259218 27 H 1.083812 2.144390 6.875558 8.225607 9.217972 28 H 2.161110 1.082700 6.039129 7.415267 8.111352 29 H 5.577993 5.277924 1.085833 2.147815 3.388928 30 H 8.037254 7.711060 2.145387 1.083844 2.149895 31 H 9.564632 8.937405 3.387197 2.146718 1.083998 32 H 9.204190 8.279036 3.859634 3.389225 2.148584 33 H 7.136891 6.057576 3.383103 3.866387 3.399212 34 H 6.358172 5.391371 7.822841 8.903504 9.233864 35 H 6.043297 4.990354 8.403540 9.582425 9.877634 36 H 4.766541 3.914009 7.490938 8.729877 9.247741 37 H 7.476531 6.247446 4.924063 5.527451 5.204636 38 H 7.167255 5.836592 5.422104 6.161082 5.806134 39 H 8.513816 7.180242 6.559481 7.124855 6.629043 16 17 18 19 20 16 C 0.000000 17 C 1.388696 0.000000 18 C 8.317053 7.089555 0.000000 19 O 5.992367 4.896009 3.197298 0.000000 20 C 4.489499 3.281006 4.244445 3.463528 0.000000 21 N 5.319294 4.172114 3.293901 2.921764 1.153830 22 C 4.910764 3.950823 4.544695 1.396490 3.566634 23 H 4.528512 3.382845 5.784545 5.210075 2.073217 24 H 6.414700 5.285145 7.121711 6.686118 4.719141 25 H 8.087973 7.086903 8.319680 8.595241 6.085011 26 H 9.250441 8.176652 7.681891 8.817407 6.231737 27 H 9.047433 7.843146 5.512198 7.252492 5.110484 28 H 7.620146 6.291621 3.447976 4.846761 3.410790 29 H 3.861542 3.393318 7.462838 6.639261 3.355777 30 H 3.390581 3.867786 9.452817 8.081496 5.291445 31 H 2.149448 3.392093 10.035800 7.923560 6.033536 32 H 1.083907 2.143213 8.850526 6.243831 5.293116 33 H 2.160047 1.082716 6.677595 4.216460 3.350452 34 H 8.555521 7.426534 1.093966 3.418677 4.639340 35 H 9.061832 7.806284 1.094391 3.575587 5.129057 36 H 8.644895 7.394079 1.094803 4.077236 4.300691 37 H 4.164462 3.324219 4.899971 2.072768 3.153909 38 H 4.573863 3.516536 5.005515 2.077806 3.567000 39 H 5.424054 4.656993 5.206621 2.044758 4.638327 21 22 23 24 25 21 N 0.000000 22 C 3.389295 0.000000 23 H 3.131794 5.138277 0.000000 24 H 5.587920 6.654455 3.151524 0.000000 25 H 6.883285 8.736715 4.262126 2.477373 0.000000 26 H 6.718672 9.278773 4.851148 4.289045 2.476761 27 H 5.193988 8.001040 4.567778 4.951613 4.288651 28 H 3.329196 5.664926 3.590390 4.283838 4.954969 29 H 4.313446 6.297038 2.396602 5.076111 5.656950 30 H 6.165058 7.400958 4.680680 7.021448 7.686206 31 H 6.850013 6.893402 5.837613 7.866590 9.122608 32 H 6.032286 5.012256 5.477035 7.125708 8.949804 33 H 4.117161 3.172032 3.701482 5.194327 7.256968 34 H 3.550035 4.738631 6.380869 8.033304 9.204909 35 H 4.260302 4.957817 6.558148 7.502318 8.764895 36 H 3.426910 5.347706 5.593717 6.893248 7.785817 37 H 3.050827 1.100576 4.804824 6.771930 8.726120 38 H 3.692977 1.098895 4.745408 5.863467 8.083726 39 H 4.403859 1.095005 6.202640 7.606886 9.762195 26 27 28 29 30 26 H 0.000000 27 H 2.474625 0.000000 28 H 4.296175 2.488413 0.000000 29 H 6.156811 6.159013 5.676372 0.000000 30 H 8.442159 8.613157 8.070824 2.470178 0.000000 31 H 10.224992 10.250259 9.188565 4.283638 2.476176 32 H 10.211297 9.976324 8.406447 4.945436 4.287061 33 H 8.397910 7.935065 6.126896 4.276348 4.950134 34 H 8.479167 6.244779 4.344793 7.795128 9.637660 35 H 8.175468 6.027029 3.958853 8.388259 10.394594 36 H 6.883617 4.594849 2.833358 7.284927 9.422869 37 H 9.224305 8.001217 5.829123 5.583622 6.509200 38 H 8.876982 7.839166 5.527632 6.076339 7.219725 39 H 10.354081 9.049369 6.675322 7.251198 8.143268 31 32 33 34 35 31 H 0.000000 32 H 2.476934 0.000000 33 H 4.297540 2.488792 0.000000 34 H 10.176959 9.059498 7.065466 0.000000 35 H 10.877021 9.528157 7.280392 1.763260 0.000000 36 H 10.266456 9.283736 7.095263 1.765795 1.762381 37 H 6.016582 4.339927 2.779531 4.971855 5.505401 38 H 6.676412 4.667376 2.570302 5.400663 5.353407 39 H 7.360049 5.318979 3.829426 5.284547 5.489969 36 37 38 39 36 H 0.000000 37 H 5.598744 0.000000 38 H 5.710408 1.773198 0.000000 39 H 6.115948 1.771163 1.775780 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882636 0.2197417 0.1473172 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.6625676902 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.6314933778 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46517818 A.U. after 6 cycles Convg = 0.5052D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14808570D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018513 0.000008023 -0.000005010 2 16 0.000004513 0.000025967 0.000023174 3 7 -0.000001508 -0.000037350 -0.000029963 4 6 -0.000013193 -0.000027306 -0.000026954 5 6 -0.000013344 -0.000032079 -0.000024009 6 13 -0.000102333 -0.000012203 0.000132472 7 8 -0.000046091 0.000005016 0.000063161 8 6 -0.000112136 -0.000002754 0.000085635 9 6 -0.000068680 0.000002374 0.000062238 10 6 0.000110393 0.000021693 -0.000067774 11 6 0.000240200 0.000031256 -0.000159739 12 6 0.000189202 0.000026000 -0.000132541 13 6 -0.000004859 0.000015585 0.000029065 14 6 -0.000004248 0.000042136 0.000069438 15 6 -0.000011790 0.000019808 0.000056122 16 6 -0.000020498 -0.000031126 0.000000745 17 6 -0.000020487 -0.000055486 -0.000038179 18 6 -0.000107951 -0.000087905 0.000201864 19 8 0.000062461 0.000052181 -0.000043340 20 6 -0.000061632 -0.000005818 -0.000031806 21 7 -0.000155488 0.000027961 -0.000018582 22 6 0.000111109 0.000017387 -0.000148401 23 1 -0.000000414 -0.000001605 -0.000001184 24 1 -0.000022611 -0.000000885 0.000019422 25 1 -0.000016199 -0.000000090 0.000013499 26 1 0.000013288 0.000002323 -0.000008225 27 1 0.000034754 0.000003969 -0.000025239 28 1 0.000025292 0.000003342 -0.000018764 29 1 0.000000352 0.000003472 0.000004096 30 1 0.000000142 0.000007605 0.000010971 31 1 -0.000001195 0.000004135 0.000008558 32 1 -0.000002296 -0.000004419 -0.000000783 33 1 -0.000002174 -0.000007545 -0.000007080 34 1 -0.000014428 -0.000007500 0.000017527 35 1 -0.000000587 -0.000010300 0.000025660 36 1 -0.000019262 -0.000011674 0.000024396 37 1 -0.000014209 0.000034773 0.000009502 38 1 0.000008745 -0.000037796 -0.000010750 39 1 0.000018648 0.000018835 -0.000059219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240200 RMS 0.000057850 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000028 Magnitude of corrector gradient = 0.0006156560 Magnitude of analytic gradient = 0.0006257398 Magnitude of difference = 0.0000525486 Angle between gradients (degrees)= 4.7621 Pt 38 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.914563 -1.380611 -0.657372 2 16 0 1.094867 0.005618 -1.504442 3 7 0 -0.449947 -0.169268 -1.191957 4 6 0 -0.883450 -0.581511 0.130515 5 6 0 -2.394483 -0.725116 0.206172 6 13 0 1.303653 2.551498 0.394570 7 8 0 1.790777 1.199307 -0.696928 8 6 0 1.650403 -2.649942 -1.162411 9 6 0 2.185915 -3.760424 -0.524937 10 6 0 2.967581 -3.598972 0.614664 11 6 0 3.222847 -2.326779 1.110830 12 6 0 2.701360 -1.207084 0.471378 13 6 0 -2.958249 -1.619014 1.110378 14 6 0 -4.339010 -1.738701 1.202208 15 6 0 -5.157033 -0.963052 0.390065 16 6 0 -4.592041 -0.071658 -0.514768 17 6 0 -3.211883 0.049169 -0.609845 18 6 0 2.807178 3.185719 1.438128 19 8 0 0.126805 3.612115 -0.252116 20 6 0 -0.428435 0.462585 1.077411 21 7 0 0.072252 1.357819 1.605795 22 6 0 -1.136364 3.404362 -0.810204 23 1 0 -0.415330 -1.519188 0.468623 24 1 0 1.025127 -2.767174 -2.041285 25 1 0 1.991922 -4.751868 -0.917153 26 1 0 3.382677 -4.467670 1.112451 27 1 0 3.834942 -2.200973 1.996356 28 1 0 2.906801 -0.207145 0.832151 29 1 0 -2.318490 -2.229944 1.740066 30 1 0 -4.774185 -2.441079 1.903642 31 1 0 -6.234645 -1.057502 0.459960 32 1 0 -5.228530 0.530959 -1.152410 33 1 0 -2.753002 0.724059 -1.321339 34 1 0 2.483850 3.892483 2.208010 35 1 0 3.540482 3.700310 0.809495 36 1 0 3.329877 2.365714 1.941144 37 1 0 -1.854638 3.033865 -0.063099 38 1 0 -1.112067 2.676666 -1.633368 39 1 0 -1.526517 4.349078 -1.203255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819632 0.000000 3 N 2.709988 1.585775 0.000000 4 C 3.014664 2.632782 1.451482 0.000000 5 C 4.443338 3.954205 2.458648 1.519726 0.000000 6 Al 4.115977 3.182977 3.604823 3.829998 4.944482 7 O 2.583189 1.600394 2.671871 3.317750 4.694187 8 C 1.391419 2.734521 3.250551 3.517168 4.683916 9 C 2.398892 4.041397 4.504340 4.467226 5.543253 10 C 2.765511 4.581565 5.167808 4.916291 6.097347 11 C 2.394448 4.099759 4.842220 4.568222 5.910848 12 C 1.386808 2.820519 3.711398 3.654913 5.125450 13 C 5.189033 5.089643 3.700552 2.518201 1.390854 14 C 6.534022 6.316299 4.829074 3.798489 2.408450 15 C 7.160932 6.604069 5.028871 4.298425 2.778869 16 C 6.638492 5.772898 4.198220 3.798682 2.403336 17 C 5.322309 4.398897 2.831053 2.523389 1.390519 18 C 5.102867 4.658730 5.364900 5.433471 6.623415 19 O 5.318610 3.938563 3.938884 4.330533 5.037707 20 C 3.449127 3.032364 2.355787 1.481144 2.456631 21 N 4.001878 3.542282 3.229877 2.617407 3.518856 22 C 5.676925 4.124539 3.658926 4.103181 4.434914 23 H 2.591422 2.915256 2.140329 1.101223 2.148599 24 H 2.151481 2.825144 3.105852 3.624431 4.573269 25 H 3.382137 4.876812 5.199852 5.172741 6.059467 26 H 3.849359 5.665025 6.202867 5.853740 6.942884 27 H 3.376850 4.963128 5.714318 5.326090 6.647454 28 H 2.140148 2.964462 3.919975 3.872782 5.363185 29 H 4.938401 5.213020 4.041608 2.714282 2.150143 30 H 7.240354 7.214370 5.782983 4.662595 3.389531 31 H 8.231793 7.662300 6.081161 5.382415 3.862866 32 H 7.411001 6.354940 4.829776 4.665105 3.384567 33 H 5.163008 3.918646 2.473628 2.703261 2.135868 34 H 6.028268 5.551513 6.055144 5.972547 7.009116 35 H 5.532727 4.998608 5.907873 6.194043 7.427799 36 H 4.773923 4.736811 5.525353 5.451296 6.732878 37 H 5.835035 4.466243 3.675261 3.748551 3.807083 38 H 5.155051 3.467229 2.955096 3.712043 4.074385 39 H 6.705845 5.082127 4.644845 5.148124 5.337349 6 7 8 9 10 6 Al 0.000000 7 O 1.804738 0.000000 8 C 5.440533 3.879832 0.000000 9 C 6.439273 4.978418 1.387918 0.000000 10 C 6.375373 5.111617 2.406992 1.391316 0.000000 11 C 5.290928 4.213324 2.782919 2.409627 1.389179 12 C 4.010788 2.825742 2.419838 2.788884 2.410920 13 C 6.005777 5.810554 5.240997 5.807092 6.267490 14 C 7.134265 7.057826 6.503449 7.045924 7.562545 15 C 7.354763 7.357269 7.183102 7.910841 8.544464 16 C 6.516674 6.510676 6.784916 7.716721 8.418162 17 C 5.259331 5.133908 5.588591 6.607301 7.279707 18 C 1.936966 3.088263 6.492755 7.244895 6.836363 19 O 1.711164 2.964507 6.508713 7.659549 7.798788 20 C 2.798206 2.935292 4.361902 5.218827 5.314443 21 N 2.099591 2.877670 5.120124 5.933296 5.825380 22 C 2.851761 3.666504 6.674183 7.902726 8.241317 23 H 4.419375 3.689937 2.864634 3.574462 3.973779 24 H 5.856555 4.257521 1.084958 2.152507 3.393977 25 H 7.452079 5.958645 2.143567 1.083710 2.151172 26 H 7.355706 6.158135 3.388201 2.147901 1.083851 27 H 5.617751 4.795237 3.866728 3.392358 2.148439 28 H 3.220508 2.358326 3.394712 3.871325 3.399336 29 H 6.147558 5.880882 4.934863 5.268992 5.575241 30 H 8.008947 7.944438 7.121772 7.488769 7.933292 31 H 8.357936 8.416589 8.206213 8.898406 9.547982 32 H 7.010359 7.065750 7.578783 8.589743 9.346396 33 H 4.768682 4.611039 5.549695 6.718463 7.427098 34 H 2.545520 4.021469 7.406598 8.131713 7.674285 35 H 2.548595 3.403791 6.912779 7.699228 7.324322 36 H 2.555776 3.269367 6.132657 6.702221 6.121134 37 H 3.227529 4.129939 6.767530 7.918443 8.228469 38 H 3.156565 3.389102 6.018787 7.317201 7.815422 39 H 3.714054 4.602376 7.686402 8.944624 9.309847 11 12 13 14 15 11 C 0.000000 12 C 1.390887 0.000000 13 C 6.221485 5.710444 0.000000 14 C 7.585240 7.098136 1.388978 0.000000 15 C 8.520660 7.862601 2.404951 1.389378 0.000000 16 C 8.294613 7.446836 2.775731 2.406463 1.390152 17 C 7.071888 6.141144 2.409633 2.783960 2.409983 18 C 5.537828 4.499169 7.512192 8.681796 9.040985 19 O 6.834732 5.511483 6.224038 7.119677 7.018796 20 C 4.594946 3.598706 3.276294 4.489302 4.986434 21 N 4.873141 3.844195 4.276787 5.404679 5.848920 22 C 7.452454 6.134819 5.678221 6.384187 6.056461 23 H 3.781662 3.132279 2.624548 3.997699 4.774851 24 H 3.867784 3.399575 5.207546 6.352320 6.883707 25 H 3.392484 3.872572 6.199182 7.324723 8.195822 26 H 2.146849 3.392137 6.951416 8.190225 9.259095 27 H 1.083809 2.144384 6.875396 8.225440 9.217821 28 H 2.161110 1.082700 6.039006 7.415146 8.111242 29 H 5.577789 5.277755 1.085833 2.147816 3.388930 30 H 8.037048 7.710894 2.145386 1.083845 2.149896 31 H 9.564458 8.937263 3.387198 2.146717 1.083999 32 H 9.204059 8.278927 3.859633 3.389223 2.148583 33 H 7.136795 6.057492 3.383100 3.866381 3.399207 34 H 6.358392 5.391548 7.822905 8.903556 9.233864 35 H 6.042971 4.990086 8.403525 9.582456 9.877734 36 H 4.766588 3.914093 7.490577 8.729494 9.247387 37 H 7.476328 6.247274 4.923849 5.527251 5.204471 38 H 7.166350 5.835725 5.421198 6.160286 5.805478 39 H 8.513432 7.179851 6.559030 7.124425 6.628578 16 17 18 19 20 16 C 0.000000 17 C 1.388695 0.000000 18 C 8.317016 7.089516 0.000000 19 O 5.992218 4.895854 3.197364 0.000000 20 C 4.489550 3.281056 4.244381 3.463448 0.000000 21 N 5.319382 4.172190 3.293805 2.921756 1.153829 22 C 4.910366 3.950347 4.544704 1.396503 3.566273 23 H 4.528500 3.382831 5.784519 5.209956 2.073215 24 H 6.414720 5.285174 7.121724 6.686062 4.719158 25 H 8.087945 7.086888 8.319692 8.595182 6.084976 26 H 9.250345 8.176574 7.681903 8.817350 6.231631 27 H 9.047307 7.843033 5.512202 7.252440 5.110321 28 H 7.620051 6.291529 3.447994 4.846726 3.410644 29 H 3.861542 3.393315 7.462778 6.639120 3.355761 30 H 3.390581 3.867782 9.452758 8.081346 5.291452 31 H 2.149449 3.392093 10.035751 7.923410 6.033571 32 H 1.083907 2.143213 8.850494 6.243690 5.293174 33 H 2.160043 1.082715 6.677578 4.216325 3.350520 34 H 8.555476 7.426489 1.093972 3.418550 4.639381 35 H 9.061972 7.806394 1.094403 3.576029 5.129029 36 H 8.644597 7.393818 1.094828 4.077201 4.300330 37 H 4.164331 3.324072 4.899926 2.072732 3.153776 38 H 4.573266 3.515759 5.005368 2.077914 3.566206 39 H 5.423501 4.656373 5.206844 2.044812 4.638108 21 22 23 24 25 21 N 0.000000 22 C 3.389121 0.000000 23 H 3.131783 5.137765 0.000000 24 H 5.587909 6.653981 3.151511 0.000000 25 H 6.883217 8.736229 4.262096 2.477373 0.000000 26 H 6.718528 9.278320 4.851074 4.289030 2.476744 27 H 5.193782 8.000652 4.567670 4.951584 4.288627 28 H 3.329010 5.664583 3.590288 4.283816 4.954954 29 H 4.313435 6.296562 2.396614 5.076121 5.656904 30 H 6.165087 7.400532 4.680681 7.021453 7.686146 31 H 6.850085 6.893041 5.837607 7.866606 9.122565 32 H 6.032387 5.011923 5.477020 7.125729 8.949779 33 H 4.117260 3.171562 3.701464 5.194352 7.256959 34 H 3.550069 4.738547 6.380980 8.033394 9.205077 35 H 4.260279 4.958215 6.558034 7.502153 8.764626 36 H 3.426430 5.347524 5.593510 6.893341 7.785882 37 H 3.050778 1.100613 4.804647 6.771877 8.726000 38 H 3.692444 1.098968 4.744365 5.862541 8.082749 39 H 4.403914 1.095079 6.202134 7.606197 9.761583 26 27 28 29 30 26 H 0.000000 27 H 2.474620 0.000000 28 H 4.296172 2.488407 0.000000 29 H 6.156673 6.158835 5.676239 0.000000 30 H 8.442006 8.612973 8.070694 2.470177 0.000000 31 H 10.224865 10.250103 9.188453 4.283639 2.476175 32 H 10.211209 9.976207 8.406360 4.945436 4.287061 33 H 8.397854 7.934981 6.126829 4.276346 4.950129 34 H 8.479405 6.245035 4.344978 7.795227 9.637724 35 H 8.175120 6.026648 3.958569 8.388172 10.394590 36 H 6.883651 4.594863 2.833454 7.284542 9.422445 37 H 9.224122 8.001013 5.828973 5.583391 6.508981 38 H 8.876023 7.838313 5.526885 6.075387 7.218923 39 H 10.353634 9.049084 6.675055 7.250786 8.142874 31 32 33 34 35 31 H 0.000000 32 H 2.476936 0.000000 33 H 4.297536 2.488787 0.000000 34 H 10.176944 9.059419 7.065398 0.000000 35 H 10.877134 9.528349 7.280554 1.763305 0.000000 36 H 10.266079 9.283465 7.095086 1.765787 1.762423 37 H 6.016422 4.339848 2.779466 4.971684 5.505714 38 H 6.675839 4.666974 2.569573 5.400465 5.353657 39 H 7.359610 5.318413 3.828704 5.284719 5.490586 36 37 38 39 36 H 0.000000 37 H 5.598447 0.000000 38 H 5.710052 1.773343 0.000000 39 H 6.116007 1.771272 1.775874 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882717 0.2197452 0.1473219 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.6804868672 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.6494103272 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46517801 A.U. after 6 cycles Convg = 0.3056D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14808704D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015708 0.000010074 -0.000009409 2 16 0.000004655 0.000024835 0.000022016 3 7 -0.000000865 -0.000045949 -0.000030918 4 6 -0.000013538 -0.000027893 -0.000027362 5 6 -0.000013380 -0.000031822 -0.000024816 6 13 -0.000095819 -0.000017099 0.000136556 7 8 -0.000045771 0.000005146 0.000063898 8 6 -0.000117524 -0.000005022 0.000087344 9 6 -0.000076464 0.000001439 0.000057848 10 6 0.000115377 0.000020607 -0.000063773 11 6 0.000247920 0.000034847 -0.000160522 12 6 0.000197744 0.000029300 -0.000128645 13 6 -0.000004672 0.000016494 0.000030385 14 6 -0.000004260 0.000043285 0.000072229 15 6 -0.000012412 0.000020219 0.000058068 16 6 -0.000020652 -0.000031672 0.000000046 17 6 -0.000020745 -0.000056480 -0.000040095 18 6 -0.000100540 -0.000094009 0.000210602 19 8 0.000058858 0.000047209 -0.000056846 20 6 -0.000063501 -0.000008640 -0.000034013 21 7 -0.000154342 0.000031417 -0.000017086 22 6 0.000088171 0.000035147 -0.000168745 23 1 -0.000000454 -0.000001542 -0.000000622 24 1 -0.000022588 -0.000001580 0.000014617 25 1 -0.000015570 -0.000000997 0.000010844 26 1 0.000012583 0.000002278 -0.000007162 27 1 0.000032506 0.000004084 -0.000021272 28 1 0.000023390 0.000003253 -0.000016615 29 1 0.000000087 0.000003108 0.000003634 30 1 0.000000222 0.000006819 0.000009499 31 1 -0.000000895 0.000003467 0.000007571 32 1 -0.000002292 -0.000004098 -0.000000841 33 1 -0.000002929 -0.000007582 -0.000006127 34 1 -0.000010843 -0.000006848 0.000013540 35 1 -0.000008684 -0.000014866 0.000031098 36 1 -0.000023276 -0.000000960 0.000015425 37 1 -0.000005942 0.000039989 -0.000019071 38 1 0.000008344 -0.000003852 0.000028722 39 1 0.000032393 -0.000022104 -0.000040001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247920 RMS 0.000059005 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000156 Magnitude of corrector gradient = 0.0006351598 Magnitude of analytic gradient = 0.0006382323 Magnitude of difference = 0.0000449102 Angle between gradients (degrees)= 4.0328 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000052351 Current lowest Hessian eigenvalue = 0.0000067067 Pt 38 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.914574 -1.380612 -0.657379 2 16 0 1.094870 0.005612 -1.504444 3 7 0 -0.449943 -0.169298 -1.191965 4 6 0 -0.883447 -0.581532 0.130507 5 6 0 -2.394481 -0.725128 0.206167 6 13 0 1.303642 2.551468 0.394585 7 8 0 1.790783 1.199291 -0.696917 8 6 0 1.650363 -2.649949 -1.162390 9 6 0 2.185884 -3.760429 -0.524921 10 6 0 2.967612 -3.598968 0.614649 11 6 0 3.222925 -2.326769 1.110789 12 6 0 2.701427 -1.207075 0.471340 13 6 0 -2.958248 -1.619005 1.110396 14 6 0 -4.339010 -1.738678 1.202241 15 6 0 -5.157031 -0.963038 0.390086 16 6 0 -4.592037 -0.071664 -0.514769 17 6 0 -3.211878 0.049153 -0.609858 18 6 0 2.807131 3.185698 1.438194 19 8 0 0.126816 3.612072 -0.252159 20 6 0 -0.428445 0.462573 1.077398 21 7 0 0.072219 1.357818 1.605791 22 6 0 -1.136380 3.404528 -0.810238 23 1 0 -0.415329 -1.519207 0.468627 24 1 0 1.025060 -2.767184 -2.041251 25 1 0 1.991866 -4.751876 -0.917124 26 1 0 3.382704 -4.467666 1.112440 27 1 0 3.835031 -2.200961 1.996310 28 1 0 2.906877 -0.207133 0.832102 29 1 0 -2.318489 -2.229933 1.740085 30 1 0 -4.774186 -2.441048 1.903682 31 1 0 -6.234643 -1.057484 0.459982 32 1 0 -5.228526 0.530948 -1.152415 33 1 0 -2.752985 0.724039 -1.321351 34 1 0 2.483791 3.892316 2.208198 35 1 0 3.540296 3.700484 0.809590 36 1 0 3.329977 2.365705 1.941013 37 1 0 -1.854395 3.032783 -0.063625 38 1 0 -1.111965 2.678033 -1.634280 39 1 0 -1.526971 4.349490 -1.201909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819629 0.000000 3 N 2.709982 1.585775 0.000000 4 C 3.014667 2.632782 1.451481 0.000000 5 C 4.443346 3.954205 2.458647 1.519726 0.000000 6 Al 4.115959 3.182967 3.604826 3.829985 4.944461 7 O 2.583174 1.600395 2.671884 3.317751 4.694186 8 C 1.391424 2.734517 3.250507 3.517119 4.683871 9 C 2.398893 4.041391 4.504304 4.467188 5.543220 10 C 2.765511 4.581563 5.167802 4.916296 6.097364 11 C 2.394455 4.099764 4.842243 4.568270 5.910908 12 C 1.386817 2.820524 3.711428 3.654968 5.125511 13 C 5.189051 5.089649 3.700555 2.518200 1.390855 14 C 6.534042 6.316307 4.829080 3.798488 2.408452 15 C 7.160946 6.604074 5.028875 4.298423 2.778868 16 C 6.638499 5.772897 4.198222 3.798682 2.403334 17 C 5.322310 4.398892 2.831051 2.523389 1.390520 18 C 5.102869 4.658745 5.364911 5.433455 6.623385 19 O 5.318569 3.938515 3.938864 4.330518 5.037689 20 C 3.449133 3.032360 2.355787 1.481143 2.456619 21 N 4.001900 3.542292 3.229888 2.617411 3.518838 22 C 5.677080 4.124684 3.659118 4.103371 4.435083 23 H 2.591437 2.915267 2.140331 1.101224 2.148601 24 H 2.151492 2.825143 3.105790 3.624363 4.573198 25 H 3.382139 4.876807 5.199807 5.172691 6.059416 26 H 3.849359 5.665023 6.202857 5.853740 6.942894 27 H 3.376861 4.963136 5.714346 5.326143 6.647519 28 H 2.140157 2.964469 3.920015 3.872850 5.363255 29 H 4.938421 5.213027 4.041609 2.714279 2.150144 30 H 7.240378 7.214381 5.782988 4.662596 3.389533 31 H 8.231807 7.662304 6.081164 5.382414 3.862865 32 H 7.411005 6.354938 4.829779 4.665106 3.384566 33 H 5.162995 3.918628 2.473620 2.703254 2.135866 34 H 6.028210 5.551512 6.055132 5.972471 7.009027 35 H 5.532857 4.998694 5.907914 6.194055 7.427768 36 H 4.773877 4.736763 5.525359 5.451338 6.732931 37 H 5.834015 4.465186 3.674093 3.747493 3.806098 38 H 5.156246 3.468258 2.956554 3.713686 4.075978 39 H 6.706326 5.082800 4.645378 5.148246 5.337322 6 7 8 9 10 6 Al 0.000000 7 O 1.804734 0.000000 8 C 5.440508 3.879824 0.000000 9 C 6.439246 4.978405 1.387917 0.000000 10 C 6.375350 5.111597 2.407000 1.391326 0.000000 11 C 5.290916 4.213304 2.782937 2.409644 1.389184 12 C 4.010778 2.825720 2.419854 2.788896 2.410922 13 C 6.005742 5.810548 5.240964 5.807069 6.267522 14 C 7.134226 7.057820 6.503421 7.045907 7.562583 15 C 7.354730 7.357266 7.183068 7.910817 8.544494 16 C 6.516653 6.510676 6.784875 7.716690 8.418179 17 C 5.259316 5.133908 5.588545 6.607265 7.279718 18 C 1.936969 3.088280 6.492760 7.244892 6.836350 19 O 1.711163 2.964474 6.508658 7.659500 7.798755 20 C 2.798185 2.935289 4.361867 5.218801 5.314457 21 N 2.099576 2.877682 5.120113 5.933293 5.825409 22 C 2.851844 3.666632 6.674327 7.902876 8.241481 23 H 4.419359 3.689940 2.864591 3.574427 3.973792 24 H 5.856532 4.257522 1.084963 2.152511 3.393991 25 H 7.452052 5.958634 2.143566 1.083713 2.151187 26 H 7.355682 6.158116 3.388207 2.147909 1.083851 27 H 5.617743 4.795220 3.866749 3.392378 2.148447 28 H 3.220506 2.358303 3.394728 3.871338 3.399342 29 H 6.147520 5.880874 4.934832 5.268970 5.575278 30 H 8.008906 7.944432 7.121747 7.488755 7.933336 31 H 8.357903 8.416586 8.206178 8.898383 9.548013 32 H 7.010344 7.065753 7.578742 8.589712 9.346411 33 H 4.768664 4.611032 5.549643 6.718421 7.427093 34 H 2.545549 4.021485 7.406531 8.131618 7.674166 35 H 2.548547 3.403869 6.912927 7.699388 7.324478 36 H 2.555775 3.269299 6.132618 6.702187 6.121101 37 H 3.227200 4.129174 6.766392 7.917347 8.227511 38 H 3.157130 3.389878 6.020011 7.318489 7.816737 39 H 3.714034 4.602854 7.686948 8.945077 9.310164 11 12 13 14 15 11 C 0.000000 12 C 1.390888 0.000000 13 C 6.221562 5.710517 0.000000 14 C 7.585319 7.098209 1.388978 0.000000 15 C 8.520729 7.862666 2.404950 1.389378 0.000000 16 C 8.294670 7.446891 2.775732 2.406466 1.390154 17 C 7.071938 6.141194 2.409637 2.783966 2.409987 18 C 5.537813 4.499159 7.512138 8.681733 9.040930 19 O 6.834716 5.511465 6.224013 7.119650 7.018771 20 C 4.595001 3.598767 3.276272 4.489278 4.986411 21 N 4.873207 3.844267 4.276754 5.404636 5.848878 22 C 7.452626 6.134988 5.678373 6.384315 6.056570 23 H 3.781722 3.132348 2.624550 3.997703 4.774853 24 H 3.867807 3.399597 5.207488 6.352268 6.883646 25 H 3.392504 3.872587 6.199141 7.324688 8.195780 26 H 2.146852 3.392138 6.951442 8.190256 9.259119 27 H 1.083812 2.144388 6.875475 8.225521 9.217894 28 H 2.161113 1.082702 6.039083 7.415222 8.111312 29 H 5.577872 5.277832 1.085833 2.147816 3.388929 30 H 8.037134 7.710972 2.145388 1.083845 2.149896 31 H 9.564529 8.937329 3.387197 2.146718 1.083999 32 H 9.204111 8.278977 3.859634 3.389225 2.148585 33 H 7.136822 6.057521 3.383102 3.866389 3.399218 34 H 6.358274 5.391459 7.822763 8.903408 9.233751 35 H 6.043114 4.990215 8.403483 9.582386 9.877647 36 H 4.766555 3.914048 7.490635 8.729554 9.247443 37 H 7.475508 6.246447 4.923002 5.526533 5.203829 38 H 7.167616 5.836922 5.422780 6.161737 5.806721 39 H 8.513666 7.180148 6.558829 7.124135 6.628329 16 17 18 19 20 16 C 0.000000 17 C 1.388697 0.000000 18 C 8.316980 7.089492 0.000000 19 O 5.992199 4.895837 3.197370 0.000000 20 C 4.489533 3.281044 4.244353 3.463435 0.000000 21 N 5.319350 4.172169 3.293778 2.921750 1.153832 22 C 4.910477 3.950492 4.544734 1.396492 3.566433 23 H 4.528502 3.382834 5.784500 5.209941 2.073216 24 H 6.414651 5.285100 7.121736 6.686000 4.719108 25 H 8.087895 7.086835 8.319692 8.595128 6.084941 26 H 9.250358 8.176580 7.681886 8.817318 6.231639 27 H 9.047369 7.843088 5.512184 7.252436 5.110385 28 H 7.620113 6.291588 3.447985 4.846719 3.410725 29 H 3.861542 3.393318 7.462720 6.639095 3.355743 30 H 3.390584 3.867788 9.452689 8.081320 5.291430 31 H 2.149450 3.392096 10.035695 7.923387 6.033549 32 H 1.083907 2.143214 8.850466 6.243675 5.293159 33 H 2.160053 1.082717 6.677556 4.216298 3.350501 34 H 8.555410 7.426438 1.093967 3.418659 4.639285 35 H 9.061891 7.806337 1.094385 3.575888 5.129005 36 H 8.644648 7.393864 1.094799 4.077215 4.300404 37 H 4.163629 3.323128 4.899864 2.072757 3.152975 38 H 4.574390 3.517113 5.005711 2.077803 3.567726 39 H 5.423412 4.656430 5.206630 2.044706 4.637902 21 22 23 24 25 21 N 0.000000 22 C 3.389237 0.000000 23 H 3.131792 5.137954 0.000000 24 H 5.587885 6.654115 3.151453 0.000000 25 H 6.883205 8.736376 4.262047 2.477373 0.000000 26 H 6.718553 9.278482 4.851078 4.289043 2.476759 27 H 5.193858 8.000821 4.567731 4.951609 4.288651 28 H 3.329106 5.664741 3.590363 4.283836 4.954971 29 H 4.313407 6.296720 2.396613 5.076067 5.656865 30 H 6.165044 7.400659 4.680684 7.021404 7.686113 31 H 6.850042 6.893134 5.837608 7.866545 9.122522 32 H 6.032356 5.012007 5.477023 7.125661 8.949730 33 H 4.117235 3.171699 3.701460 5.194277 7.256904 34 H 3.549965 4.738621 6.380877 8.033347 9.204982 35 H 4.260232 4.958097 6.558079 7.502296 8.764792 36 H 3.426543 5.347605 5.593549 6.893303 7.785850 37 H 3.050295 1.100533 4.803625 6.770664 8.724856 38 H 3.693687 1.098834 4.745982 5.863693 8.084036 39 H 4.403487 1.094953 6.202261 7.606866 9.762079 26 27 28 29 30 26 H 0.000000 27 H 2.474626 0.000000 28 H 4.296178 2.488413 0.000000 29 H 6.156703 6.158920 5.676320 0.000000 30 H 8.442044 8.613062 8.070774 2.470178 0.000000 31 H 10.224891 10.250179 9.188523 4.283638 2.476176 32 H 10.211219 9.976265 8.406418 4.945436 4.287064 33 H 8.397846 7.935014 6.126866 4.276345 4.950138 34 H 8.479270 6.244900 4.344896 7.795060 9.637555 35 H 8.175281 6.026793 3.958686 8.388149 10.394521 36 H 6.883623 4.594842 2.833407 7.284603 9.422512 37 H 9.223181 8.000311 5.828301 5.582556 6.508325 38 H 8.877361 7.839550 5.527958 6.077020 7.220390 39 H 10.353905 9.049203 6.675254 7.250562 8.142513 31 32 33 34 35 31 H 0.000000 32 H 2.476937 0.000000 33 H 4.297547 2.488800 0.000000 34 H 10.176830 9.059380 7.065376 0.000000 35 H 10.877036 9.528256 7.280490 1.763266 0.000000 36 H 10.266140 9.283513 7.095106 1.765775 1.762381 37 H 6.015897 4.339286 2.778424 4.971905 5.505545 38 H 6.676964 4.667788 2.570791 5.400795 5.353638 39 H 7.359309 5.318386 3.829005 5.284322 5.490404 36 37 38 39 36 H 0.000000 37 H 5.598329 0.000000 38 H 5.710615 1.773135 0.000000 39 H 6.115825 1.771049 1.775653 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882705 0.2197444 0.1473214 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.6771653155 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.6460896654 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46517795 A.U. after 6 cycles Convg = 0.5223D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14810102D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018767 0.000007664 -0.000006013 2 16 0.000004905 0.000026601 0.000023473 3 7 -0.000001901 -0.000037520 -0.000030129 4 6 -0.000013128 -0.000027917 -0.000027007 5 6 -0.000013593 -0.000032472 -0.000023711 6 13 -0.000101818 -0.000014251 0.000135074 7 8 -0.000045061 0.000004190 0.000063262 8 6 -0.000115173 -0.000002293 0.000087054 9 6 -0.000070940 0.000001829 0.000062674 10 6 0.000111401 0.000022344 -0.000067466 11 6 0.000244246 0.000031323 -0.000161344 12 6 0.000192284 0.000027337 -0.000133652 13 6 -0.000004970 0.000016457 0.000029553 14 6 -0.000003989 0.000043048 0.000070787 15 6 -0.000011705 0.000020592 0.000056458 16 6 -0.000020235 -0.000031625 0.000000804 17 6 -0.000020757 -0.000055853 -0.000038719 18 6 -0.000112674 -0.000086179 0.000203114 19 8 0.000063857 0.000047494 -0.000045186 20 6 -0.000061062 -0.000004173 -0.000031364 21 7 -0.000156718 0.000025803 -0.000019488 22 6 0.000126592 0.000038762 -0.000133603 23 1 -0.000000558 -0.000001494 -0.000000800 24 1 -0.000021366 -0.000000742 0.000018207 25 1 -0.000015252 0.000000322 0.000012848 26 1 0.000012883 0.000002146 -0.000007690 27 1 0.000032812 0.000003572 -0.000023817 28 1 0.000023883 0.000002035 -0.000017723 29 1 0.000000228 0.000003289 0.000003781 30 1 0.000000347 0.000007349 0.000009799 31 1 -0.000000873 0.000003818 0.000007849 32 1 -0.000002323 -0.000004276 -0.000000756 33 1 -0.000002387 -0.000007402 -0.000006717 34 1 -0.000014343 -0.000006895 0.000016231 35 1 0.000000568 -0.000009524 0.000023567 36 1 -0.000015942 -0.000014379 0.000024831 37 1 -0.000030757 0.000021111 0.000029095 38 1 0.000016040 -0.000070878 -0.000032298 39 1 0.000008711 0.000050783 -0.000070976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244246 RMS 0.000059088 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000061 Magnitude of corrector gradient = 0.0006259659 Magnitude of analytic gradient = 0.0006391303 Magnitude of difference = 0.0001098345 Angle between gradients (degrees)= 9.8898 Pt 38 Step number 5 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.914563 -1.380618 -0.657372 2 16 0 1.094867 0.005609 -1.504444 3 7 0 -0.449947 -0.169268 -1.191951 4 6 0 -0.883446 -0.581516 0.130520 5 6 0 -2.394479 -0.725117 0.206177 6 13 0 1.303657 2.551484 0.394555 7 8 0 1.790790 1.199294 -0.696937 8 6 0 1.650412 -2.649949 -1.162417 9 6 0 2.185923 -3.760430 -0.524940 10 6 0 2.967576 -3.598977 0.614672 11 6 0 3.222831 -2.326784 1.110846 12 6 0 2.701346 -1.207090 0.471389 13 6 0 -2.958249 -1.619016 1.110379 14 6 0 -4.339011 -1.738702 1.202205 15 6 0 -5.157029 -0.963051 0.390059 16 6 0 -4.592033 -0.071655 -0.514769 17 6 0 -3.211875 0.049173 -0.609841 18 6 0 2.807177 3.185729 1.438103 19 8 0 0.126800 3.612094 -0.252123 20 6 0 -0.428424 0.462578 1.077415 21 7 0 0.072271 1.357811 1.605794 22 6 0 -1.136394 3.404466 -0.810182 23 1 0 -0.415328 -1.519196 0.468625 24 1 0 1.025145 -2.767181 -2.041297 25 1 0 1.991937 -4.751873 -0.917159 26 1 0 3.382673 -4.467674 1.112460 27 1 0 3.834919 -2.200978 1.996375 28 1 0 2.906783 -0.207151 0.832162 29 1 0 -2.318493 -2.229949 1.740067 30 1 0 -4.774189 -2.441080 1.903636 31 1 0 -6.234641 -1.057500 0.459950 32 1 0 -5.228520 0.530964 -1.152412 33 1 0 -2.752987 0.724065 -1.321330 34 1 0 2.483828 3.892369 2.208087 35 1 0 3.540388 3.700470 0.809508 36 1 0 3.329971 2.365721 1.940980 37 1 0 -1.854554 3.033311 -0.063246 38 1 0 -1.112019 2.677302 -1.633838 39 1 0 -1.526779 4.349392 -1.202553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819631 0.000000 3 N 2.709990 1.585775 0.000000 4 C 3.014662 2.632782 1.451481 0.000000 5 C 4.443337 3.954203 2.458645 1.519726 0.000000 6 Al 4.115967 3.182966 3.604806 3.829991 4.944473 7 O 2.583183 1.600394 2.671872 3.317756 4.694193 8 C 1.391419 2.734520 3.250562 3.517177 4.683927 9 C 2.398891 4.041395 4.504348 4.467230 5.543261 10 C 2.765511 4.581564 5.167809 4.916284 6.097342 11 C 2.394450 4.099760 4.842215 4.568207 5.910833 12 C 1.386810 2.820519 3.711390 3.654896 5.125434 13 C 5.189034 5.089642 3.700551 2.518202 1.390854 14 C 6.534021 6.316296 4.829071 3.798489 2.408450 15 C 7.160928 6.604063 5.028864 4.298424 2.778868 16 C 6.638487 5.772890 4.198212 3.798681 2.403335 17 C 5.322304 4.398890 2.831045 2.523387 1.390519 18 C 5.102872 4.658729 5.364890 5.433471 6.623412 19 O 5.318599 3.938553 3.938859 4.330517 5.037686 20 C 3.449122 3.032364 2.355783 1.481144 2.456634 21 N 4.001869 3.542278 3.229870 2.617407 3.518860 22 C 5.677034 4.124652 3.659035 4.103286 4.434999 23 H 2.591421 2.915256 2.140331 1.101223 2.148599 24 H 2.151481 2.825143 3.105871 3.624450 4.573291 25 H 3.382135 4.876810 5.199863 5.172750 6.059480 26 H 3.849359 5.665024 6.202868 5.853734 6.942879 27 H 3.376853 4.963129 5.714311 5.326072 6.647434 28 H 2.140149 2.964462 3.919962 3.872762 5.363164 29 H 4.938404 5.213022 4.041609 2.714283 2.150143 30 H 7.240355 7.214369 5.782980 4.662596 3.389530 31 H 8.231788 7.662293 6.081153 5.382414 3.862865 32 H 7.410995 6.354931 4.829767 4.665104 3.384567 33 H 5.162998 3.918633 2.473616 2.703255 2.135868 34 H 6.028210 5.551487 6.055097 5.972476 7.009044 35 H 5.532856 4.998695 5.907917 6.194089 7.427818 36 H 4.773874 4.736747 5.525325 5.451317 6.732916 37 H 5.834552 4.465772 3.674699 3.748009 3.806559 38 H 5.155618 3.467713 2.955769 3.712829 4.075146 39 H 6.706196 5.082579 4.645209 5.148282 5.337421 6 7 8 9 10 6 Al 0.000000 7 O 1.804735 0.000000 8 C 5.440525 3.879826 0.000000 9 C 6.439264 4.978411 1.387918 0.000000 10 C 6.375363 5.111609 2.406994 1.391318 0.000000 11 C 5.290917 4.213318 2.782923 2.409629 1.389179 12 C 4.010775 2.825735 2.419840 2.788884 2.410920 13 C 6.005774 5.810562 5.241010 5.807101 6.267486 14 C 7.134263 7.057834 6.503461 7.045933 7.562542 15 C 7.354757 7.357274 7.183110 7.910847 8.544459 16 C 6.516663 6.510677 6.784923 7.716725 8.418155 17 C 5.259316 5.133908 5.588598 6.607306 7.279701 18 C 1.936964 3.088262 6.492761 7.244903 6.836374 19 O 1.711163 2.964511 6.508702 7.659538 7.798775 20 C 2.798202 2.935299 4.361906 5.218826 5.314431 21 N 2.099587 2.877673 5.120123 5.933291 5.825364 22 C 2.851810 3.666608 6.674301 7.902840 8.241419 23 H 4.419371 3.689943 2.864644 3.574466 3.973772 24 H 5.856547 4.257516 1.084958 2.152507 3.393980 25 H 7.452071 5.958637 2.143566 1.083710 2.151173 26 H 7.355697 6.158128 3.388203 2.147902 1.083851 27 H 5.617741 4.795232 3.866732 3.392360 2.148439 28 H 3.220494 2.358320 3.394712 3.871324 3.399335 29 H 6.147559 5.880893 4.934878 5.269003 5.575238 30 H 8.008948 7.944447 7.121784 7.488780 7.933290 31 H 8.357930 8.416594 8.206220 8.898412 9.547977 32 H 7.010346 7.065751 7.578788 8.589747 9.346390 33 H 4.768656 4.611032 5.549698 6.718463 7.427088 34 H 2.545521 4.021458 7.406538 8.131637 7.674194 35 H 2.548591 3.403873 6.912909 7.699373 7.324479 36 H 2.555756 3.269287 6.132613 6.702189 6.121115 37 H 3.227388 4.129614 6.767009 7.917924 8.227986 38 H 3.156850 3.389483 6.019374 7.317819 7.816046 39 H 3.714107 4.602719 7.686802 8.944971 9.310107 11 12 13 14 15 11 C 0.000000 12 C 1.390887 0.000000 13 C 6.221470 5.710430 0.000000 14 C 7.585225 7.098122 1.388978 0.000000 15 C 8.520644 7.862584 2.404950 1.389378 0.000000 16 C 8.294597 7.446818 2.775731 2.406464 1.390152 17 C 7.071872 6.141126 2.409634 2.783962 2.409984 18 C 5.537840 4.499177 7.512198 8.681801 9.040982 19 O 6.834718 5.511469 6.224022 7.119659 7.018774 20 C 4.594923 3.598682 3.276299 4.489309 4.986440 21 N 4.873115 3.844168 4.276797 5.404692 5.848931 22 C 7.452545 6.134910 5.678299 6.384249 6.056508 23 H 3.781647 3.132264 2.624549 3.997700 4.774851 24 H 3.867788 3.399577 5.207569 6.352341 6.883724 25 H 3.392486 3.872572 6.199198 7.324740 8.195836 26 H 2.146849 3.392136 6.951414 8.190223 9.259091 27 H 1.083809 2.144385 6.875377 8.225420 9.217801 28 H 2.161109 1.082700 6.038987 7.415127 8.111221 29 H 5.577775 5.277743 1.085833 2.147816 3.388929 30 H 8.037034 7.710881 2.145386 1.083845 2.149896 31 H 9.564441 8.937247 3.387197 2.146717 1.083999 32 H 9.204043 8.278909 3.859633 3.389223 2.148583 33 H 7.136775 6.057470 3.383101 3.866384 3.399211 34 H 6.358297 5.391467 7.822822 8.903477 9.233798 35 H 6.043131 4.990236 8.403555 9.582470 9.877724 36 H 4.766572 3.914058 7.490644 8.729569 9.247446 37 H 7.475891 6.246844 4.923382 5.526844 5.204108 38 H 7.166945 5.836286 5.421960 6.160983 5.806069 39 H 8.513632 7.180084 6.559013 7.124353 6.628513 16 17 18 19 20 16 C 0.000000 17 C 1.388695 0.000000 18 C 8.317005 7.089502 0.000000 19 O 5.992192 4.895826 3.197354 0.000000 20 C 4.489554 3.281057 4.244380 3.463437 0.000000 21 N 5.319389 4.172192 3.293799 2.921749 1.153830 22 C 4.910410 3.950411 4.544710 1.396495 3.566364 23 H 4.528499 3.382830 5.784527 5.209944 2.073216 24 H 6.414736 5.285191 7.121727 6.686053 4.719170 25 H 8.087956 7.086900 8.319700 8.595170 6.084979 26 H 9.250341 8.176569 7.681915 8.817338 6.231619 27 H 9.047286 7.843013 5.512217 7.252427 5.110295 28 H 7.620028 6.291506 3.448003 4.846712 3.410614 29 H 3.861542 3.393316 7.462790 6.639107 3.355767 30 H 3.390581 3.867784 9.452767 8.081330 5.291460 31 H 2.149449 3.392093 10.035749 7.923388 6.033578 32 H 1.083907 2.143214 8.850479 6.243663 5.293178 33 H 2.160047 1.082716 6.677550 4.216288 3.350514 34 H 8.555422 7.426433 1.093970 3.418592 4.639300 35 H 9.061948 7.806380 1.094389 3.575955 5.129053 36 H 8.644632 7.393838 1.094812 4.077187 4.300376 37 H 4.163950 3.323578 4.899899 2.072782 3.153351 38 H 4.573792 3.516394 5.005539 2.077894 3.566959 39 H 5.423512 4.656473 5.206759 2.044810 4.638099 21 22 23 24 25 21 N 0.000000 22 C 3.389190 0.000000 23 H 3.131785 5.137872 0.000000 24 H 5.587916 6.654105 3.151529 0.000000 25 H 6.883216 8.736348 4.262104 2.477373 0.000000 26 H 6.718513 9.278422 4.851068 4.289033 2.476746 27 H 5.193752 8.000733 4.567653 4.951587 4.288628 28 H 3.328974 5.664659 3.590271 4.283816 4.954953 29 H 4.313445 6.296647 2.396617 5.076145 5.656922 30 H 6.165100 7.400592 4.680683 7.021475 7.686164 31 H 6.850097 6.893076 5.837606 7.866622 9.122578 32 H 6.032393 5.011949 5.477018 7.125742 8.949789 33 H 4.117253 3.171623 3.701459 5.194364 7.256966 34 H 3.549979 4.738566 6.380899 8.033345 9.205001 35 H 4.260276 4.958156 6.558110 7.502269 8.764769 36 H 3.426491 5.347551 5.593539 6.893290 7.785849 37 H 3.050516 1.100646 4.804121 6.771341 8.725466 38 H 3.693077 1.098986 4.745137 5.863095 8.083367 39 H 4.403785 1.095098 6.202296 7.606669 9.761959 26 27 28 29 30 26 H 0.000000 27 H 2.474619 0.000000 28 H 4.296172 2.488408 0.000000 29 H 6.156671 6.158816 5.676223 0.000000 30 H 8.442005 8.612955 8.070677 2.470177 0.000000 31 H 10.224862 10.250083 9.188431 4.283638 2.476175 32 H 10.211204 9.976187 8.406337 4.945436 4.287061 33 H 8.397845 7.934957 6.126800 4.276346 4.950132 34 H 8.479307 6.244930 4.344897 7.795134 9.637639 35 H 8.175281 6.026814 3.958721 8.388223 10.394611 36 H 6.883641 4.594865 2.833415 7.284621 9.422534 37 H 9.223644 8.000621 5.828609 5.582928 6.508598 38 H 8.876660 7.838895 5.527386 6.076177 7.219629 39 H 10.353871 9.049215 6.675224 7.250762 8.142763 31 32 33 34 35 31 H 0.000000 32 H 2.476935 0.000000 33 H 4.297540 2.488793 0.000000 34 H 10.176880 9.059377 7.065350 0.000000 35 H 10.877117 9.528308 7.280524 1.763283 0.000000 36 H 10.266144 9.283490 7.095074 1.765774 1.762401 37 H 6.016115 4.339548 2.778952 4.971770 5.505651 38 H 6.676373 4.667346 2.570131 5.400639 5.353663 39 H 7.359508 5.318439 3.828928 5.284534 5.490507 36 37 38 39 36 H 0.000000 37 H 5.598383 0.000000 38 H 5.710314 1.773375 0.000000 39 H 6.115944 1.771306 1.775927 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882703 0.2197455 0.1473216 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.6783820327 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.6473057805 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46517779 A.U. after 6 cycles Convg = 0.3629D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14809051D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016169 0.000010092 -0.000008560 2 16 0.000004541 0.000025525 0.000022091 3 7 -0.000000872 -0.000043403 -0.000030643 4 6 -0.000013501 -0.000027644 -0.000027181 5 6 -0.000013390 -0.000031817 -0.000024761 6 13 -0.000098315 -0.000015879 0.000135622 7 8 -0.000045569 0.000005506 0.000063774 8 6 -0.000117368 -0.000005229 0.000088092 9 6 -0.000075913 0.000001882 0.000059034 10 6 0.000114847 0.000020473 -0.000064734 11 6 0.000247611 0.000034700 -0.000161750 12 6 0.000197207 0.000028431 -0.000130018 13 6 -0.000004586 0.000016607 0.000030339 14 6 -0.000004119 0.000043496 0.000071961 15 6 -0.000012205 0.000020385 0.000057906 16 6 -0.000020610 -0.000031545 0.000000111 17 6 -0.000020563 -0.000056320 -0.000039996 18 6 -0.000109086 -0.000090858 0.000210491 19 8 0.000058733 0.000048865 -0.000052215 20 6 -0.000062879 -0.000007299 -0.000033316 21 7 -0.000154815 0.000029848 -0.000017780 22 6 0.000077223 0.000029819 -0.000171189 23 1 -0.000000453 -0.000001425 -0.000000744 24 1 -0.000022381 -0.000001647 0.000014575 25 1 -0.000015470 -0.000001367 0.000010780 26 1 0.000012379 0.000002269 -0.000007234 27 1 0.000032475 0.000004174 -0.000020884 28 1 0.000023389 0.000003607 -0.000016319 29 1 0.000000109 0.000003085 0.000003636 30 1 0.000000134 0.000006694 0.000009610 31 1 -0.000001032 0.000003456 0.000007569 32 1 -0.000002244 -0.000004070 -0.000000827 33 1 -0.000002681 -0.000007307 -0.000006054 34 1 -0.000012363 -0.000006357 0.000014793 35 1 -0.000003005 -0.000011477 0.000025156 36 1 -0.000018143 -0.000008434 0.000020620 37 1 0.000007215 0.000046932 -0.000029747 38 1 0.000003907 0.000000614 0.000036216 39 1 0.000035623 -0.000034380 -0.000038425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247611 RMS 0.000059123 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000295 Magnitude of corrector gradient = 0.0006365610 Magnitude of analytic gradient = 0.0006395152 Magnitude of difference = 0.0000611542 Angle between gradients (degrees)= 5.4873 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000268937 Current lowest Hessian eigenvalue = 0.0000128657 Pt 38 Step number 6 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.914560 -1.380615 -0.657372 2 16 0 1.094867 0.005610 -1.504447 3 7 0 -0.449946 -0.169269 -1.191951 4 6 0 -0.883444 -0.581512 0.130521 5 6 0 -2.394477 -0.725111 0.206177 6 13 0 1.303668 2.551485 0.394549 7 8 0 1.790796 1.199297 -0.696945 8 6 0 1.650406 -2.649947 -1.162419 9 6 0 2.185912 -3.760429 -0.524941 10 6 0 2.967565 -3.598977 0.614676 11 6 0 3.222823 -2.326783 1.110853 12 6 0 2.701342 -1.207087 0.471395 13 6 0 -2.958246 -1.619011 1.110381 14 6 0 -4.339008 -1.738698 1.202208 15 6 0 -5.157027 -0.963049 0.390061 16 6 0 -4.592031 -0.071653 -0.514770 17 6 0 -3.211872 0.049176 -0.609842 18 6 0 2.807170 3.185720 1.438132 19 8 0 0.126795 3.612079 -0.252130 20 6 0 -0.428415 0.462580 1.077415 21 7 0 0.072288 1.357809 1.605796 22 6 0 -1.136398 3.404445 -0.810187 23 1 0 -0.415328 -1.519193 0.468626 24 1 0 1.025141 -2.767179 -2.041304 25 1 0 1.991924 -4.751873 -0.917164 26 1 0 3.382657 -4.467675 1.112466 27 1 0 3.834906 -2.200978 1.996388 28 1 0 2.906781 -0.207148 0.832169 29 1 0 -2.318489 -2.229942 1.740070 30 1 0 -4.774185 -2.441075 1.903641 31 1 0 -6.234639 -1.057498 0.459952 32 1 0 -5.228519 0.530964 -1.152414 33 1 0 -2.752981 0.724069 -1.321329 34 1 0 2.483820 3.892433 2.208049 35 1 0 3.540444 3.700371 0.809537 36 1 0 3.329892 2.365717 1.941093 37 1 0 -1.854408 3.032788 -0.063459 38 1 0 -1.111966 2.677776 -1.634160 39 1 0 -1.527008 4.349404 -1.202017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819630 0.000000 3 N 2.709985 1.585775 0.000000 4 C 3.014658 2.632782 1.451481 0.000000 5 C 4.443332 3.954201 2.458643 1.519726 0.000000 6 Al 4.115961 3.182965 3.604809 3.829992 4.944476 7 O 2.583183 1.600396 2.671877 3.317761 4.694197 8 C 1.391421 2.734518 3.250555 3.517173 4.683922 9 C 2.398892 4.041394 4.504340 4.467223 5.543252 10 C 2.765512 4.581564 5.167802 4.916276 6.097333 11 C 2.394453 4.099762 4.842210 4.568199 5.910824 12 C 1.386813 2.820523 3.711388 3.654891 5.125428 13 C 5.189029 5.089641 3.700548 2.518201 1.390855 14 C 6.534016 6.316295 4.829069 3.798489 2.408451 15 C 7.160923 6.604062 5.028863 4.298424 2.778869 16 C 6.638482 5.772888 4.198211 3.798681 2.403335 17 C 5.322299 4.398888 2.831044 2.523388 1.390520 18 C 5.102872 4.658740 5.364895 5.433463 6.623401 19 O 5.318582 3.938538 3.938843 4.330498 5.037666 20 C 3.449114 3.032363 2.355785 1.481145 2.456637 21 N 4.001857 3.542277 3.229874 2.617409 3.518866 22 C 5.677015 4.124636 3.659016 4.103264 4.434974 23 H 2.591419 2.915258 2.140329 1.101223 2.148599 24 H 2.151486 2.825143 3.105867 3.624452 4.573291 25 H 3.382138 4.876808 5.199855 5.172745 6.059473 26 H 3.849360 5.665024 6.202861 5.853725 6.942868 27 H 3.376857 4.963133 5.714306 5.326063 6.647424 28 H 2.140153 2.964468 3.919963 3.872758 5.363160 29 H 4.938399 5.213020 4.041605 2.714282 2.150143 30 H 7.240350 7.214368 5.782978 4.662596 3.389532 31 H 8.231783 7.662292 6.081152 5.382414 3.862865 32 H 7.410990 6.354930 4.829767 4.665105 3.384567 33 H 5.162990 3.918628 2.473613 2.703253 2.135866 34 H 6.028245 5.551506 6.055115 5.972502 7.009065 35 H 5.532788 4.998663 5.907900 6.194059 7.427801 36 H 4.773908 4.736792 5.525333 5.451287 6.732871 37 H 5.834036 4.465252 3.674123 3.747475 3.806072 38 H 5.156017 3.468055 2.956262 3.713392 4.075699 39 H 6.706276 5.082739 4.645274 5.148181 5.337248 6 7 8 9 10 6 Al 0.000000 7 O 1.804734 0.000000 8 C 5.440521 3.879827 0.000000 9 C 6.439261 4.978413 1.387918 0.000000 10 C 6.375359 5.111612 2.406997 1.391322 0.000000 11 C 5.290912 4.213322 2.782929 2.409636 1.389182 12 C 4.010769 2.825739 2.419847 2.788890 2.410921 13 C 6.005777 5.810567 5.241004 5.807091 6.267474 14 C 7.134268 7.057839 6.503454 7.045922 7.562529 15 C 7.354763 7.357280 7.183102 7.910835 8.544447 16 C 6.516670 6.510682 6.784914 7.716714 8.418145 17 C 5.259321 5.133912 5.588591 6.607297 7.279692 18 C 1.936966 3.088276 6.492763 7.244902 6.836368 19 O 1.711164 2.964502 6.508685 7.659521 7.798760 20 C 2.798203 2.935303 4.361901 5.218818 5.314420 21 N 2.099590 2.877675 5.120115 5.933280 5.825348 22 C 2.851816 3.666601 6.674280 7.902818 8.241400 23 H 4.419372 3.689949 2.864641 3.574459 3.973764 24 H 5.856546 4.257518 1.084960 2.152509 3.393985 25 H 7.452068 5.958639 2.143566 1.083711 2.151180 26 H 7.355692 6.158131 3.388205 2.147906 1.083851 27 H 5.617736 4.795238 3.866739 3.392369 2.148443 28 H 3.220487 2.358326 3.394720 3.871331 3.399338 29 H 6.147560 5.880897 4.934873 5.268993 5.575225 30 H 8.008952 7.944453 7.121778 7.488768 7.933276 31 H 8.357937 8.416599 8.206212 8.898400 9.547964 32 H 7.010354 7.065756 7.578780 8.589736 9.346380 33 H 4.768656 4.611030 5.549689 6.718453 7.427078 34 H 2.545523 4.021474 7.406576 8.131684 7.674248 35 H 2.548592 3.403841 6.912843 7.699295 7.324388 36 H 2.555757 3.269343 6.132646 6.702215 6.121131 37 H 3.227207 4.129225 6.766455 7.917383 8.227491 38 H 3.157038 3.389733 6.019790 7.318255 7.816487 39 H 3.714062 4.602834 7.686900 8.945032 9.310119 11 12 13 14 15 11 C 0.000000 12 C 1.390888 0.000000 13 C 6.221459 5.710422 0.000000 14 C 7.585214 7.098114 1.388978 0.000000 15 C 8.520633 7.862578 2.404950 1.389378 0.000000 16 C 8.294589 7.446813 2.775732 2.406465 1.390153 17 C 7.071865 6.141122 2.409635 2.783964 2.409986 18 C 5.537831 4.499171 7.512182 8.681786 9.040972 19 O 6.834705 5.511455 6.224003 7.119642 7.018759 20 C 4.594911 3.598671 3.276301 4.489313 4.986446 21 N 4.873095 3.844149 4.276801 5.404699 5.848943 22 C 7.452529 6.134895 5.678276 6.384228 6.056488 23 H 3.781639 3.132259 2.624547 3.997698 4.774849 24 H 3.867796 3.399587 5.207569 6.352340 6.883721 25 H 3.392495 3.872580 6.199189 7.324729 8.195824 26 H 2.146851 3.392137 6.951399 8.190207 9.259076 27 H 1.083810 2.144386 6.875362 8.225405 9.217788 28 H 2.161111 1.082701 6.038981 7.415121 8.111217 29 H 5.577762 5.277734 1.085833 2.147816 3.388929 30 H 8.037021 7.710873 2.145387 1.083845 2.149896 31 H 9.564431 8.937240 3.387197 2.146717 1.083999 32 H 9.204036 8.278905 3.859634 3.389224 2.148584 33 H 7.136766 6.057463 3.383101 3.866386 3.399214 34 H 6.358350 5.391511 7.822850 8.903502 9.233815 35 H 6.043035 4.990149 8.403529 9.582454 9.877725 36 H 4.766584 3.914080 7.490582 8.729502 9.247388 37 H 7.475445 6.246396 4.922966 5.526503 5.203814 38 H 7.167364 5.836680 5.422512 6.161496 5.806513 39 H 8.513620 7.180100 6.558781 7.124088 6.628265 16 17 18 19 20 16 C 0.000000 17 C 1.388696 0.000000 18 C 8.317000 7.089498 0.000000 19 O 5.992177 4.895808 3.197370 0.000000 20 C 4.489561 3.281063 4.244363 3.463422 0.000000 21 N 5.319402 4.172204 3.293774 2.921745 1.153831 22 C 4.910390 3.950388 4.544723 1.396495 3.566350 23 H 4.528498 3.382830 5.784517 5.209927 2.073215 24 H 6.414731 5.285188 7.121735 6.686037 4.719171 25 H 8.087944 7.086890 8.319701 8.595153 6.084974 26 H 9.250328 8.176559 7.681907 8.817323 6.231607 27 H 9.047276 7.843004 5.512206 7.252417 5.110280 28 H 7.620025 6.291503 3.447995 4.846702 3.410603 29 H 3.861542 3.393317 7.462770 6.639087 3.355766 30 H 3.390583 3.867786 9.452749 8.081313 5.291463 31 H 2.149450 3.392095 10.035738 7.923374 6.033584 32 H 1.083907 2.143214 8.850478 6.243651 5.293185 33 H 2.160050 1.082717 6.677547 4.216266 3.350516 34 H 8.555431 7.426443 1.093970 3.418574 4.639326 35 H 9.061960 7.806385 1.094389 3.576022 5.129025 36 H 8.644589 7.393803 1.094812 4.077190 4.300319 37 H 4.163631 3.323129 4.899844 2.072761 3.152938 38 H 4.574194 3.516870 5.005657 2.077849 3.567488 39 H 5.423322 4.656329 5.206692 2.044749 4.637900 21 22 23 24 25 21 N 0.000000 22 C 3.389192 0.000000 23 H 3.131783 5.137852 0.000000 24 H 5.587914 6.654084 3.151534 0.000000 25 H 6.883207 8.736325 4.262100 2.477372 0.000000 26 H 6.718496 9.278402 4.851058 4.289037 2.476753 27 H 5.193729 8.000719 4.567644 4.951597 4.288639 28 H 3.328954 5.664648 3.590268 4.283826 4.954962 29 H 4.313444 6.296624 2.396614 5.076147 5.656915 30 H 6.165106 7.400572 4.680681 7.021475 7.686154 31 H 6.850109 6.893058 5.837604 7.866619 9.122565 32 H 6.032409 5.011933 5.477018 7.125737 8.949777 33 H 4.117261 3.171596 3.701457 5.194360 7.256956 34 H 3.550002 4.738551 6.380936 8.033379 9.205050 35 H 4.260250 4.958219 6.558064 7.502216 8.764693 36 H 3.426410 5.347546 5.593510 6.893329 7.785877 37 H 3.050266 1.100577 4.803603 6.770767 8.724908 38 H 3.693519 1.098897 4.745689 5.863491 8.083805 39 H 4.403544 1.095013 6.202202 7.606813 9.762031 26 27 28 29 30 26 H 0.000000 27 H 2.474623 0.000000 28 H 4.296174 2.488409 0.000000 29 H 6.156655 6.158799 5.676215 0.000000 30 H 8.441987 8.612938 8.070670 2.470177 0.000000 31 H 10.224846 10.250069 9.188427 4.283638 2.476176 32 H 10.211192 9.976178 8.406336 4.945436 4.287062 33 H 8.397834 7.934948 6.126795 4.276345 4.950135 34 H 8.479365 6.244990 4.344941 7.795169 9.637668 35 H 8.175185 6.026711 3.958630 8.388182 10.394589 36 H 6.883652 4.594867 2.833439 7.284552 9.422459 37 H 9.223156 8.000223 5.828229 5.582510 6.508284 38 H 8.877109 7.839302 5.527738 6.076744 7.220147 39 H 10.353865 9.049166 6.675220 7.250525 8.142473 31 32 33 34 35 31 H 0.000000 32 H 2.476936 0.000000 33 H 4.297544 2.488797 0.000000 34 H 10.176895 9.059380 7.065347 0.000000 35 H 10.877122 9.528332 7.280533 1.763285 0.000000 36 H 10.266082 9.283454 7.095051 1.765776 1.762400 37 H 6.015881 4.339306 2.778463 4.971816 5.505653 38 H 6.676778 4.667644 2.570558 5.400707 5.353715 39 H 7.359247 5.318283 3.828877 5.284327 5.490597 36 37 38 39 36 H 0.000000 37 H 5.598230 0.000000 38 H 5.710509 1.773233 0.000000 39 H 6.115851 1.771153 1.775766 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882708 0.2197456 0.1473220 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.6797288643 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.6486526376 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46517768 A.U. after 5 cycles Convg = 0.9902D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14809954D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017577 0.000008750 -0.000007300 2 16 0.000004828 0.000026224 0.000022668 3 7 -0.000001457 -0.000040239 -0.000030462 4 6 -0.000013261 -0.000027943 -0.000027243 5 6 -0.000013433 -0.000032138 -0.000024257 6 13 -0.000100070 -0.000015693 0.000135899 7 8 -0.000045096 0.000004574 0.000063563 8 6 -0.000117168 -0.000003677 0.000088045 9 6 -0.000074076 0.000001822 0.000061345 10 6 0.000113297 0.000021684 -0.000066386 11 6 0.000246995 0.000033121 -0.000162292 12 6 0.000195642 0.000028068 -0.000132472 13 6 -0.000004734 0.000016807 0.000030182 14 6 -0.000004036 0.000043658 0.000071841 15 6 -0.000011901 0.000020690 0.000057453 16 6 -0.000020414 -0.000031674 0.000000427 17 6 -0.000020651 -0.000056269 -0.000039491 18 6 -0.000108976 -0.000090800 0.000208926 19 8 0.000061757 0.000047176 -0.000049776 20 6 -0.000062041 -0.000005869 -0.000032552 21 7 -0.000155941 0.000027970 -0.000018585 22 6 0.000107157 0.000036411 -0.000149513 23 1 -0.000000511 -0.000001429 -0.000000676 24 1 -0.000021465 -0.000001143 0.000016079 25 1 -0.000015037 -0.000000459 0.000011602 26 1 0.000012450 0.000002152 -0.000007304 27 1 0.000032069 0.000003828 -0.000021815 28 1 0.000023091 0.000002867 -0.000016739 29 1 0.000000159 0.000003102 0.000003624 30 1 0.000000214 0.000006821 0.000009439 31 1 -0.000000961 0.000003503 0.000007504 32 1 -0.000002262 -0.000004106 -0.000000776 33 1 -0.000002465 -0.000007212 -0.000006313 34 1 -0.000012386 -0.000006585 0.000014799 35 1 -0.000002753 -0.000011173 0.000025433 36 1 -0.000018513 -0.000008359 0.000020497 37 1 -0.000017350 0.000031264 0.000005389 38 1 0.000011781 -0.000041459 -0.000003119 39 1 0.000019939 0.000015736 -0.000057643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246995 RMS 0.000058892 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000090 Magnitude of corrector gradient = 0.0006347990 Magnitude of analytic gradient = 0.0006370168 Magnitude of difference = 0.0000408588 Angle between gradients (degrees)= 3.6766 Pt 38 Step number 7 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16773 NET REACTION COORDINATE UP TO THIS POINT = 6.46861 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 7 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.915171 -1.380283 -0.657633 2 16 0 1.094926 0.005990 -1.504127 3 7 0 -0.449965 -0.170580 -1.192902 4 6 0 -0.883926 -0.582493 0.129528 5 6 0 -2.394969 -0.726264 0.205285 6 13 0 1.302047 2.551284 0.396728 7 8 0 1.789549 1.199456 -0.695182 8 6 0 1.646201 -2.650068 -1.159189 9 6 0 2.183273 -3.760333 -0.522711 10 6 0 2.971693 -3.598191 0.612236 11 6 0 3.231735 -2.325585 1.104897 12 6 0 2.708382 -1.206093 0.466558 13 6 0 -2.958413 -1.618415 1.111439 14 6 0 -4.339146 -1.737139 1.204776 15 6 0 -5.157466 -0.962303 0.392147 16 6 0 -4.592791 -0.072794 -0.514742 17 6 0 -3.212643 0.047135 -0.611280 18 6 0 2.803148 3.182460 1.445659 19 8 0 0.128433 3.613417 -0.253458 20 6 0 -0.430667 0.462368 1.076284 21 7 0 0.067443 1.358686 1.605246 22 6 0 -1.132912 3.405455 -0.815835 23 1 0 -0.415556 -1.519787 0.468327 24 1 0 1.015677 -2.767690 -2.034310 25 1 0 1.985384 -4.752159 -0.912089 26 1 0 3.388144 -4.466723 1.109183 27 1 0 3.849028 -2.199301 1.986788 28 1 0 2.916920 -0.205884 0.824819 29 1 0 -2.318414 -2.228585 1.741624 30 1 0 -4.774079 -2.438112 1.907767 31 1 0 -6.235069 -1.055934 0.463275 32 1 0 -5.229528 0.529200 -1.152727 33 1 0 -2.754094 0.720919 -1.324030 34 1 0 2.478188 3.889380 2.214707 35 1 0 3.539856 3.696018 0.820215 36 1 0 3.322266 2.361196 1.950284 37 1 0 -1.857727 3.051279 -0.066706 38 1 0 -1.108650 2.664985 -1.627823 39 1 0 -1.514553 4.346823 -1.225939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819644 0.000000 3 N 2.709938 1.585788 0.000000 4 C 3.015134 2.632678 1.451488 0.000000 5 C 4.444061 3.954447 2.459015 1.519757 0.000000 6 Al 4.116409 3.183500 3.606246 3.830200 4.944380 7 O 2.583069 1.600392 2.672105 3.317070 4.693552 8 C 1.391494 2.734507 3.246984 3.512434 4.679088 9 C 2.398900 4.041394 4.502158 4.464504 5.540384 10 C 2.765487 4.581633 5.168635 4.918662 6.100380 11 C 2.394462 4.099902 4.845497 4.574754 5.918355 12 C 1.386842 2.820635 3.715003 3.661576 5.132513 13 C 5.190197 5.090131 3.701153 2.518091 1.390870 14 C 6.535471 6.317103 4.829979 3.798409 2.408459 15 C 7.162328 6.604987 5.029888 4.298415 2.778853 16 C 6.639541 5.773665 4.199104 3.798757 2.403307 17 C 5.322983 4.399320 2.831621 2.523520 1.390510 18 C 5.102055 4.659316 5.365410 5.431536 6.620957 19 O 5.319100 3.938504 3.941539 4.333267 5.040915 20 C 3.450331 3.032200 2.355886 1.481054 2.455598 21 N 4.004581 3.543121 3.230479 2.617445 3.517155 22 C 5.676190 4.122302 3.660140 4.106024 4.439209 23 H 2.592206 2.915497 2.140380 1.101215 2.148708 24 H 2.151564 2.825008 3.098557 3.614661 4.562424 25 H 3.382192 4.876823 5.196214 5.167593 6.053416 26 H 3.849338 5.665103 6.203831 5.856411 6.946399 27 H 3.376915 4.963353 5.719046 5.335198 6.658160 28 H 2.140182 2.964547 3.925348 3.882227 5.373153 29 H 4.939564 5.213359 4.042021 2.714080 2.150155 30 H 7.241985 7.215253 5.783928 4.662484 3.389548 31 H 8.233349 7.663366 6.082286 5.382403 3.862850 32 H 7.412015 6.355781 4.830686 4.665222 3.384540 33 H 5.163446 3.918994 2.474061 2.703561 2.135911 34 H 6.027991 5.551924 6.055506 5.970714 7.006397 35 H 5.531046 4.999655 5.909474 6.192943 7.426766 36 H 4.772820 4.737192 5.524421 5.447247 6.727867 37 H 5.850016 4.478630 3.691948 3.767106 3.825237 38 H 5.142855 3.455620 2.943374 3.699310 4.063923 39 H 6.699681 5.072436 4.641268 5.151033 5.344132 6 7 8 9 10 6 Al 0.000000 7 O 1.804817 0.000000 8 C 5.439980 3.880037 0.000000 9 C 6.438823 4.978381 1.387891 0.000000 10 C 6.375751 5.111186 2.407034 1.391402 0.000000 11 C 5.292358 4.212612 2.783036 2.409747 1.389194 12 C 4.012547 2.824988 2.419989 2.789003 2.410952 13 C 6.004059 5.809253 5.236652 5.804757 6.271752 14 C 7.132080 7.056510 6.499703 7.044109 7.567231 15 C 7.353273 7.356392 7.179490 7.909007 8.548659 16 C 6.516570 6.510410 6.781052 7.714470 8.421396 17 C 5.260159 5.133888 5.584216 6.604588 7.282267 18 C 1.936994 3.089156 6.491697 7.243003 6.833756 19 O 1.711210 2.963382 6.508087 7.659442 7.800054 20 C 2.797797 2.934408 4.358666 5.217343 5.317850 21 N 2.099298 2.878015 5.119050 5.933742 5.830211 22 C 2.851131 3.663573 6.671635 7.901363 8.242465 23 H 4.419152 3.689244 2.859577 3.571571 3.976673 24 H 5.855206 4.257980 1.085004 2.152569 3.394104 25 H 7.451190 5.958785 2.143570 1.083740 2.151282 26 H 7.356074 6.157664 3.388232 2.147970 1.083852 27 H 5.619917 4.794369 3.866886 3.392513 2.148488 28 H 3.223825 2.357191 3.394856 3.871458 3.399403 29 H 6.145212 5.879188 4.930571 5.266750 5.580015 30 H 8.006037 7.942825 7.118366 7.487339 7.938588 31 H 8.356110 8.415658 8.202930 8.896878 9.552472 32 H 7.010785 7.065835 7.575185 8.587586 9.349357 33 H 4.771114 4.611848 5.545567 6.715753 7.428895 34 H 2.545359 4.022110 7.405386 8.130101 7.673016 35 H 2.549028 3.404823 6.912074 7.696813 7.319258 36 H 2.555573 3.270680 6.131131 6.699711 6.117807 37 H 3.232482 4.138460 6.780588 7.933201 8.246193 38 H 3.150111 3.378928 6.004882 7.303612 7.803489 39 H 3.713522 4.593987 7.677975 8.938369 9.307446 11 12 13 14 15 11 C 0.000000 12 C 1.390913 0.000000 13 C 6.230414 5.718256 0.000000 14 C 7.594371 7.105957 1.388967 0.000000 15 C 8.529082 7.869977 2.404932 1.389383 0.000000 16 C 8.301897 7.453485 2.775716 2.406475 1.390155 17 C 7.078494 6.147427 2.409658 2.784008 2.410014 18 C 5.535193 4.497445 7.507043 8.675992 9.036610 19 O 6.837204 5.513822 6.226044 7.121386 7.021021 20 C 4.602900 3.606821 3.274201 4.486707 4.984010 21 N 4.882309 3.853473 4.273498 5.400235 5.844508 22 C 7.455480 6.137300 5.682087 6.388198 6.060822 23 H 3.789098 3.139649 2.624775 3.998019 4.775176 24 H 3.867944 3.399732 5.197111 6.342542 6.874214 25 H 3.392622 3.872722 6.193234 7.319230 8.190503 26 H 2.146848 3.392161 6.956411 8.195778 9.264046 27 H 1.083850 2.144443 6.888028 8.238406 9.229842 28 H 2.161177 1.082708 6.049540 7.425604 8.121273 29 H 5.587395 5.285827 1.085835 2.147808 3.388919 30 H 8.046758 7.718950 2.145387 1.083849 2.149908 31 H 9.573091 8.944712 3.387178 2.146716 1.083999 32 H 9.210843 8.285152 3.859619 3.389231 2.148583 33 H 7.142200 6.062856 3.383156 3.866433 3.399221 34 H 6.358089 5.391925 7.817265 8.896837 9.228421 35 H 6.036198 4.984687 8.399732 9.578399 9.875556 36 H 4.763275 3.912012 7.482506 8.720628 9.240091 37 H 7.495728 6.265695 4.940200 5.541033 5.216097 38 H 7.156290 5.825926 5.410425 6.151293 5.799173 39 H 8.513582 7.178621 6.567506 7.134515 6.638964 16 17 18 19 20 16 C 0.000000 17 C 1.388708 0.000000 18 C 8.315033 7.088795 0.000000 19 O 5.995529 4.899917 3.197941 0.000000 20 C 4.487876 3.280195 4.241804 3.465533 0.000000 21 N 5.316133 4.170386 3.291763 2.922723 1.153820 22 C 4.915245 3.955431 4.544960 1.396606 3.568617 23 H 4.528742 3.382971 5.781553 5.212166 2.073349 24 H 6.405190 5.275125 7.121062 6.684097 4.711791 25 H 8.082494 7.081186 8.317805 8.594470 6.081300 26 H 9.254138 8.179566 7.678896 8.818796 6.235410 27 H 9.057814 7.852620 5.509087 7.255978 5.121454 28 H 7.629409 6.300630 3.446630 4.850299 3.422884 29 H 3.861529 3.393333 7.456367 6.640511 3.353728 30 H 3.390597 3.867834 9.445568 8.082482 5.288608 31 H 2.149455 3.392121 10.030874 7.925319 6.030928 32 H 1.083907 2.143216 8.849593 6.247305 5.291693 33 H 2.160031 1.082712 6.679319 4.221567 3.350622 34 H 8.552629 7.425268 1.093970 3.418968 4.637010 35 H 9.062339 7.807673 1.094376 3.577346 5.127096 36 H 8.639953 7.390637 1.094807 4.077390 4.295804 37 H 4.176260 3.340245 4.901858 2.072608 3.169446 38 H 4.568766 3.509028 5.001624 2.078166 3.552939 39 H 5.432713 4.663543 5.209196 2.045240 4.643709 21 22 23 24 25 21 N 0.000000 22 C 3.389949 0.000000 23 H 3.132328 5.140202 0.000000 24 H 5.583233 6.648973 3.141477 0.000000 25 H 6.881707 8.733825 4.256558 2.477464 0.000000 26 H 6.723728 9.279916 4.854201 4.289156 2.476842 27 H 5.206269 8.005481 4.577569 4.951785 4.288792 28 H 3.343121 5.668744 3.599836 4.283946 4.955121 29 H 4.310386 6.299875 2.396779 5.066012 5.650955 30 H 6.160157 7.404282 4.681030 7.012123 7.680934 31 H 6.845155 6.897254 5.837972 7.857567 9.117541 32 H 6.029292 5.016832 5.477270 7.116829 8.944585 33 H 4.116853 3.176984 3.701630 5.185177 7.251684 34 H 3.547893 4.739031 6.378297 8.031791 9.203037 35 H 4.258760 4.959420 6.555434 7.503286 8.762930 36 H 3.423149 5.347009 5.588339 6.892228 7.783331 37 H 3.060486 1.100905 4.822941 6.781468 8.739440 38 H 3.679993 1.099185 4.731441 5.847389 8.068416 39 H 4.409908 1.095449 6.204470 7.594197 9.753950 26 27 28 29 30 26 H 0.000000 27 H 2.474633 0.000000 28 H 4.296239 2.488516 0.000000 29 H 6.162309 6.172383 5.686877 0.000000 30 H 8.448366 8.626776 8.081280 2.470181 0.000000 31 H 10.230196 10.262427 9.198489 4.283628 2.476180 32 H 10.214683 9.986063 8.415203 4.945424 4.287073 33 H 8.399955 7.942948 6.134893 4.276404 4.950186 34 H 8.477893 6.245253 4.346891 7.788497 9.629473 35 H 8.169263 6.017580 3.951317 8.382675 10.389025 36 H 6.879845 4.590963 2.832115 7.275088 9.412012 37 H 9.242415 8.022000 5.848177 5.599933 6.522045 38 H 8.864176 7.829768 5.519289 6.063310 7.209533 39 H 10.352190 9.052147 6.676129 7.258693 8.153526 31 32 33 34 35 31 H 0.000000 32 H 2.476938 0.000000 33 H 4.297540 2.488750 0.000000 34 H 10.170766 9.057555 7.066723 0.000000 35 H 10.874631 9.530127 7.284422 1.763275 0.000000 36 H 10.258198 9.279982 7.094631 1.765711 1.762427 37 H 6.025877 4.348490 2.795517 4.970655 5.507832 38 H 6.670689 4.665718 2.564988 5.397183 5.353926 39 H 7.370651 5.327349 3.833179 5.290490 5.491570 36 37 38 39 36 H 0.000000 37 H 5.601499 0.000000 38 H 5.703346 1.774098 0.000000 39 H 6.117673 1.772012 1.776189 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2883027 0.2196361 0.1472949 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.5464211712 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.5153616172 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46520894 A.U. after 9 cycles Convg = 0.6888D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14768269D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033472 -0.000005681 0.000015582 2 16 -0.000004293 0.000009346 0.000026872 3 7 -0.000005562 -0.000052479 -0.000027272 4 6 -0.000016262 -0.000027128 -0.000020337 5 6 -0.000018244 -0.000035414 -0.000017303 6 13 -0.000092210 -0.000014463 0.000120926 7 8 -0.000047344 0.000004600 0.000060173 8 6 -0.000107532 0.000013537 0.000087785 9 6 -0.000041447 0.000000024 0.000090758 10 6 0.000095870 0.000032311 -0.000085447 11 6 0.000233163 0.000010104 -0.000159142 12 6 0.000163607 0.000022630 -0.000154993 13 6 -0.000007608 0.000012951 0.000024652 14 6 -0.000006946 0.000034157 0.000062346 15 6 -0.000012207 0.000015382 0.000044430 16 6 -0.000022758 -0.000036343 0.000000187 17 6 -0.000023443 -0.000054617 -0.000033856 18 6 -0.000100721 -0.000080141 0.000173082 19 8 0.000044455 0.000044300 -0.000043367 20 6 -0.000057532 0.000012166 -0.000021843 21 7 -0.000152602 0.000016445 -0.000029144 22 6 -0.000062525 0.000093705 -0.000184405 23 1 -0.000001272 -0.000001183 0.000000153 24 1 -0.000007233 0.000006180 0.000041114 25 1 -0.000009344 0.000013866 0.000024862 26 1 0.000012298 0.000001695 -0.000009808 27 1 0.000020305 -0.000002501 -0.000046102 28 1 0.000024806 -0.000011565 -0.000027312 29 1 -0.000000127 0.000003492 0.000003645 30 1 0.000001432 0.000009089 0.000008015 31 1 0.000000027 0.000004154 0.000006884 32 1 -0.000002216 -0.000004903 -0.000000872 33 1 0.000001439 -0.000004970 -0.000002882 34 1 -0.000014683 -0.000006103 0.000018110 35 1 0.000000093 -0.000009884 0.000021852 36 1 -0.000015087 -0.000015738 0.000024512 37 1 0.000136530 0.000079797 -0.000204945 38 1 -0.000036045 0.000147777 0.000128850 39 1 0.000097746 -0.000224592 0.000084238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233163 RMS 0.000068053 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000092677 Current lowest Hessian eigenvalue = 0.0000088404 Pt 39 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.915194 -1.380319 -0.657616 2 16 0 1.094878 0.005930 -1.504095 3 7 0 -0.450018 -0.170648 -1.192869 4 6 0 -0.883978 -0.582546 0.129569 5 6 0 -2.395017 -0.726337 0.205309 6 13 0 1.302009 2.551222 0.396738 7 8 0 1.789507 1.199389 -0.695154 8 6 0 1.646059 -2.650121 -1.158999 9 6 0 2.183235 -3.760363 -0.522568 10 6 0 2.971917 -3.598180 0.612166 11 6 0 3.232136 -2.325556 1.104649 12 6 0 2.708691 -1.206085 0.466350 13 6 0 -2.958476 -1.618458 1.111477 14 6 0 -4.339210 -1.737152 1.204801 15 6 0 -5.157504 -0.962348 0.392113 16 6 0 -4.592808 -0.072866 -0.514790 17 6 0 -3.212656 0.047077 -0.611276 18 6 0 2.803094 3.182349 1.445724 19 8 0 0.128523 3.613435 -0.253471 20 6 0 -0.430780 0.462391 1.076260 21 7 0 0.067303 1.358745 1.605182 22 6 0 -1.132881 3.406188 -0.815906 23 1 0 -0.415584 -1.519809 0.468421 24 1 0 1.015286 -2.767771 -2.033927 25 1 0 1.985189 -4.752207 -0.911795 26 1 0 3.388474 -4.466690 1.109064 27 1 0 3.849728 -2.199232 1.986320 28 1 0 2.917479 -0.205858 0.824405 29 1 0 -2.318491 -2.228601 1.741702 30 1 0 -4.774166 -2.438059 1.907845 31 1 0 -6.235108 -1.055955 0.463234 32 1 0 -5.229535 0.529111 -1.152800 33 1 0 -2.754018 0.720895 -1.323954 34 1 0 2.478077 3.889137 2.214881 35 1 0 3.539768 3.696036 0.820343 36 1 0 3.322252 2.361046 1.950269 37 1 0 -1.856438 3.047222 -0.068870 38 1 0 -1.108347 2.670262 -1.631091 39 1 0 -1.516184 4.348242 -1.220684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819652 0.000000 3 N 2.709987 1.585794 0.000000 4 C 3.015207 2.632686 1.451490 0.000000 5 C 4.444126 3.954446 2.459007 1.519753 0.000000 6 Al 4.116391 3.183486 3.606248 3.830198 4.944395 7 O 2.583042 1.600388 2.672114 3.317074 4.693559 8 C 1.391479 2.734501 3.246917 3.512316 4.678950 9 C 2.398894 4.041395 4.502152 4.464482 5.540352 10 C 2.765486 4.581642 5.168729 4.918829 6.100573 11 C 2.394449 4.099908 4.845666 4.575070 5.918713 12 C 1.386828 2.820643 3.715182 3.661898 5.132848 13 C 5.190286 5.090141 3.701152 2.518094 1.390865 14 C 6.535557 6.317101 4.829966 3.798404 2.408447 15 C 7.162380 6.604955 5.029849 4.298395 2.778836 16 C 6.639573 5.773621 4.199055 3.798735 2.403301 17 C 5.323012 4.399280 2.831576 2.523493 1.390509 18 C 5.101994 4.659300 5.365398 5.431501 6.620938 19 O 5.319127 3.938527 3.941632 4.333374 5.041067 20 C 3.450435 3.032198 2.355855 1.481049 2.455577 21 N 4.004677 3.543110 3.230442 2.617438 3.517134 22 C 5.676836 4.122896 3.660896 4.106808 4.440004 23 H 2.592286 2.915509 2.140398 1.101216 2.148715 24 H 2.151532 2.824973 3.098313 3.614296 4.561995 25 H 3.382178 4.876816 5.196144 5.167459 6.053243 26 H 3.849337 5.665114 6.203941 5.856607 6.946638 27 H 3.376897 4.963360 5.719284 5.335652 6.658698 28 H 2.140168 2.964565 3.925643 3.882753 5.373713 29 H 4.939676 5.213388 4.042038 2.714092 2.150152 30 H 7.242095 7.215268 5.783929 4.662484 3.389538 31 H 8.233405 7.663333 6.082246 5.382382 3.862832 32 H 7.412037 6.355731 4.830637 4.665202 3.384539 33 H 5.163395 3.918880 2.473954 2.703467 2.135886 34 H 6.027872 5.551875 6.055440 5.970585 7.006285 35 H 5.531093 4.999739 5.909540 6.192977 7.426798 36 H 4.772702 4.737130 5.524383 5.447206 6.727852 37 H 5.845935 4.474326 3.687286 3.763013 3.821648 38 H 5.147491 3.459623 2.948933 3.705539 4.069984 39 H 6.701329 5.074804 4.643043 5.151265 5.343890 6 7 8 9 10 6 Al 0.000000 7 O 1.804808 0.000000 8 C 5.439913 3.880008 0.000000 9 C 6.438772 4.978348 1.387890 0.000000 10 C 6.375747 5.111150 2.407019 1.391383 0.000000 11 C 5.292400 4.212566 2.782999 2.409709 1.389181 12 C 4.012600 2.824942 2.419955 2.788978 2.410947 13 C 6.004066 5.809261 5.236520 5.804744 6.272015 14 C 7.132074 7.056506 6.499578 7.044109 7.567512 15 C 7.353264 7.356372 7.179345 7.908980 8.548890 16 C 6.516563 6.510385 6.780908 7.714431 8.421576 17 C 5.260136 5.133857 5.584084 6.604552 7.282421 18 C 1.936995 3.089149 6.491611 7.242903 6.833658 19 O 1.711180 2.963371 6.508074 7.659448 7.800103 20 C 2.797771 2.934407 4.358598 5.217372 5.318079 21 N 2.099247 2.878008 5.119002 5.933781 5.830435 22 C 2.851344 3.663999 6.672263 7.902033 8.243175 23 H 4.419113 3.689224 2.859454 3.571554 3.976865 24 H 5.855086 4.257944 1.084996 2.152568 3.394082 25 H 7.451112 5.958752 2.143568 1.083732 2.151249 26 H 7.356075 6.157626 3.388221 2.147958 1.083853 27 H 5.620005 4.794313 3.866845 3.392470 2.148466 28 H 3.223994 2.357139 3.394822 3.871428 3.399390 29 H 6.145214 5.879203 4.930457 5.266759 5.580324 30 H 8.006014 7.942822 7.118272 7.487377 7.938921 31 H 8.356092 8.415633 8.202793 8.896860 9.552717 32 H 7.010782 7.065809 7.575048 8.587545 9.349516 33 H 4.770978 4.611720 5.545415 6.715679 7.428950 34 H 2.545348 4.022085 7.405215 8.129908 7.672840 35 H 2.549041 3.404907 6.912137 7.696849 7.319247 36 H 2.555583 3.270629 6.130984 6.699547 6.117649 37 H 3.230881 4.135169 6.776104 7.928935 8.242462 38 H 3.152155 3.381864 6.009667 7.308643 7.808593 39 H 3.713158 4.595546 7.679887 8.939940 9.308491 11 12 13 14 15 11 C 0.000000 12 C 1.390912 0.000000 13 C 6.230868 5.718656 0.000000 14 C 7.594837 7.106353 1.388966 0.000000 15 C 8.529484 7.870320 2.404930 1.389384 0.000000 16 C 8.302226 7.453771 2.775723 2.406481 1.390155 17 C 7.078781 6.147686 2.409667 2.784015 2.410013 18 C 5.535109 4.497381 7.507007 8.675947 9.036577 19 O 6.837289 5.513908 6.226183 7.121516 7.021158 20 C 4.603304 3.607226 3.274205 4.486685 4.983960 21 N 4.882703 3.853859 4.273502 5.400208 5.844451 22 C 7.456192 6.137990 5.682840 6.388878 6.061436 23 H 3.789444 3.139988 2.624795 3.998041 4.775184 24 H 3.867898 3.399686 5.196660 6.342095 6.873758 25 H 3.392574 3.872688 6.193047 7.319054 8.190315 26 H 2.146838 3.392157 6.956738 8.196136 9.264349 27 H 1.083846 2.144439 6.888708 8.239114 9.230471 28 H 2.161172 1.082705 6.050182 7.426245 8.121853 29 H 5.587907 5.286267 1.085836 2.147811 3.388920 30 H 8.047276 7.719379 2.145385 1.083848 2.149910 31 H 9.573506 8.945060 3.387174 2.146714 1.083998 32 H 9.211139 8.285408 3.859626 3.389234 2.148579 33 H 7.142340 6.062971 3.383149 3.866450 3.399255 34 H 6.357958 5.391830 7.817110 8.896673 9.228298 35 H 6.036145 4.984656 8.399749 9.578395 9.875549 36 H 4.763133 3.911892 7.482484 8.720606 9.240079 37 H 7.492495 6.262386 4.937234 5.538649 5.214038 38 H 7.161164 5.830532 5.416436 6.156790 5.803868 39 H 8.514300 7.179568 6.566634 7.133336 6.637973 16 17 18 19 20 16 C 0.000000 17 C 1.388710 0.000000 18 C 8.315011 7.088754 0.000000 19 O 5.995672 4.900042 3.197879 0.000000 20 C 4.487808 3.280107 4.241770 3.465557 0.000000 21 N 5.316054 4.170287 3.291734 2.922665 1.153818 22 C 4.915851 3.956130 4.544994 1.396576 3.569199 23 H 4.528746 3.382970 5.781462 5.212233 2.073359 24 H 6.404765 5.274732 7.120966 6.684023 4.711509 25 H 8.082319 7.081033 8.317694 8.594449 6.081225 26 H 9.254375 8.179767 7.678790 8.818855 6.235673 27 H 9.058333 7.853068 5.509001 7.256110 5.122030 28 H 7.629911 6.301088 3.446603 4.850474 3.423569 29 H 3.861537 3.393339 7.456314 6.640631 3.353760 30 H 3.390602 3.867840 9.445497 8.082588 5.288586 31 H 2.149451 3.392119 10.030833 7.925445 6.030871 32 H 1.083907 2.143223 8.849584 6.247451 5.291617 33 H 2.160082 1.082723 6.679174 4.221583 3.350416 34 H 8.552543 7.425162 1.093978 3.418944 4.636862 35 H 9.062340 7.807667 1.094379 3.577218 5.127105 36 H 8.639944 7.390602 1.094819 4.077358 4.295816 37 H 4.173909 3.336825 4.901377 2.072377 3.166256 38 H 4.573002 3.514148 5.002839 2.077802 3.558587 39 H 5.432320 4.663627 5.208186 2.044628 4.642617 21 22 23 24 25 21 N 0.000000 22 C 3.390299 0.000000 23 H 3.132328 5.140959 0.000000 24 H 5.583003 6.649509 3.141106 0.000000 25 H 6.881656 8.734469 4.256419 2.477474 0.000000 26 H 6.723988 9.280645 4.854420 4.289142 2.476813 27 H 5.206842 8.006222 4.578048 4.951736 4.288737 28 H 3.343816 5.669472 3.600348 4.283900 4.955082 29 H 4.310418 6.300625 2.396807 5.065585 5.650778 30 H 6.160125 7.404931 4.681064 7.011707 7.680789 31 H 6.845086 6.897800 5.837983 7.857121 9.117361 32 H 6.029200 5.017335 5.477275 7.116432 8.944419 33 H 4.116618 3.177578 3.701571 5.184834 7.251537 34 H 3.547738 4.738979 6.378095 8.031597 9.202818 35 H 4.258747 4.959332 6.555433 7.503377 8.762981 36 H 3.423213 5.347172 5.588232 6.892073 7.783156 37 H 3.058461 1.100206 4.818974 6.776606 8.734970 38 H 3.684521 1.098506 4.737569 5.851863 8.073437 39 H 4.407952 1.094638 6.204709 7.596534 9.755674 26 27 28 29 30 26 H 0.000000 27 H 2.474612 0.000000 28 H 4.296226 2.488508 0.000000 29 H 6.162688 6.173138 5.687557 0.000000 30 H 8.448792 8.627557 8.081953 2.470185 0.000000 31 H 10.230520 10.263079 9.199074 4.283628 2.476180 32 H 10.214898 9.986538 8.415662 4.945431 4.287074 33 H 8.400049 7.943205 6.135161 4.276383 4.950203 34 H 8.477706 6.245150 4.346893 7.788304 9.629263 35 H 8.169232 6.017455 3.951208 8.382686 10.388998 36 H 6.879680 4.590824 2.832033 7.275049 9.411971 37 H 9.238804 8.019315 5.845576 5.596961 6.519881 38 H 8.869382 7.834548 5.523478 6.069517 7.215070 39 H 10.353087 9.052474 6.676794 7.257705 8.152056 31 32 33 34 35 31 H 0.000000 32 H 2.476928 0.000000 33 H 4.297583 2.488827 0.000000 34 H 10.170634 9.057501 7.066536 0.000000 35 H 10.874611 9.530131 7.284313 1.763296 0.000000 36 H 10.258182 9.279983 7.094483 1.765704 1.762454 37 H 6.024280 4.346674 2.791538 4.971153 5.507331 38 H 6.674921 4.668777 2.569552 5.398110 5.354131 39 H 7.369475 5.327227 3.834129 5.288479 5.491249 36 37 38 39 36 H 0.000000 37 H 5.600588 0.000000 38 H 5.705433 1.772646 0.000000 39 H 6.116727 1.770622 1.774931 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882957 0.2196305 0.1472885 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.5318133218 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.5007578555 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46520989 A.U. after 8 cycles Convg = 0.3501D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14777853D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026102 -0.000000100 0.000010025 2 16 -0.000005710 0.000018721 0.000029723 3 7 -0.000004427 -0.000034327 -0.000023345 4 6 -0.000014184 -0.000024925 -0.000020113 5 6 -0.000015663 -0.000032411 -0.000018023 6 13 -0.000098161 -0.000011370 0.000115387 7 8 -0.000042208 -0.000000008 0.000056583 8 6 -0.000112936 0.000004009 0.000086759 9 6 -0.000052828 -0.000001631 0.000082610 10 6 0.000103495 0.000026722 -0.000079050 11 6 0.000241326 0.000019870 -0.000156372 12 6 0.000176203 0.000026340 -0.000149313 13 6 -0.000008216 0.000012254 0.000026023 14 6 -0.000007494 0.000034947 0.000061669 15 6 -0.000012997 0.000015536 0.000046273 16 6 -0.000020235 -0.000032930 -0.000000499 17 6 -0.000020558 -0.000052878 -0.000034101 18 6 -0.000098849 -0.000084910 0.000181421 19 8 0.000069718 0.000042444 -0.000020526 20 6 -0.000056408 0.000004930 -0.000023337 21 7 -0.000149844 0.000020630 -0.000023677 22 6 0.000240783 0.000056554 -0.000047845 23 1 -0.000001034 -0.000000741 0.000000058 24 1 -0.000009407 0.000003517 0.000035400 25 1 -0.000010354 0.000008899 0.000020184 26 1 0.000011023 0.000001887 -0.000009213 27 1 0.000019597 -0.000001220 -0.000041923 28 1 0.000019852 -0.000010469 -0.000022802 29 1 -0.000000205 0.000003091 0.000002955 30 1 0.000000763 0.000007548 0.000006826 31 1 -0.000000448 0.000003359 0.000006076 32 1 -0.000002222 -0.000004077 -0.000000790 33 1 -0.000001650 -0.000007818 -0.000006039 34 1 -0.000012970 -0.000006593 0.000013116 35 1 -0.000000767 -0.000010927 0.000024277 36 1 -0.000016603 -0.000010535 0.000019364 37 1 -0.000116615 -0.000047805 0.000159241 38 1 0.000039225 -0.000172289 -0.000191201 39 1 -0.000055091 0.000236712 -0.000115804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241326 RMS 0.000069824 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000004169 Magnitude of corrector gradient = 0.0005941933 Magnitude of analytic gradient = 0.0007552619 Magnitude of difference = 0.0004682694 Angle between gradients (degrees)= 38.3165 Pt 39 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.915187 -1.380346 -0.657590 2 16 0 1.094839 0.005895 -1.504071 3 7 0 -0.450051 -0.170638 -1.192812 4 6 0 -0.884012 -0.582531 0.129629 5 6 0 -2.395048 -0.726345 0.205347 6 13 0 1.302021 2.551203 0.396713 7 8 0 1.789501 1.199368 -0.695179 8 6 0 1.646054 -2.650148 -1.158926 9 6 0 2.183269 -3.760382 -0.522515 10 6 0 2.971987 -3.598196 0.612152 11 6 0 3.232209 -2.325575 1.104586 12 6 0 2.708732 -1.206112 0.466304 13 6 0 -2.958523 -1.618505 1.111460 14 6 0 -4.339258 -1.737229 1.204720 15 6 0 -5.157533 -0.962414 0.392025 16 6 0 -4.592820 -0.072889 -0.514819 17 6 0 -3.212668 0.047081 -0.611246 18 6 0 2.803191 3.182354 1.445545 19 8 0 0.128529 3.613478 -0.253338 20 6 0 -0.430808 0.462426 1.076287 21 7 0 0.067321 1.358771 1.605169 22 6 0 -1.132875 3.406494 -0.815828 23 1 0 -0.415607 -1.519781 0.468501 24 1 0 1.015279 -2.767801 -2.033816 25 1 0 1.985240 -4.752221 -0.911716 26 1 0 3.388543 -4.466704 1.109050 27 1 0 3.849774 -2.199251 1.986237 28 1 0 2.917496 -0.205907 0.824374 29 1 0 -2.318551 -2.228670 1.741675 30 1 0 -4.774228 -2.438191 1.907691 31 1 0 -6.235137 -1.056059 0.463075 32 1 0 -5.229533 0.529098 -1.152833 33 1 0 -2.754009 0.720929 -1.323882 34 1 0 2.478275 3.889285 2.214607 35 1 0 3.539850 3.695902 0.820029 36 1 0 3.322358 2.361094 1.950151 37 1 0 -1.856570 3.047273 -0.068555 38 1 0 -1.108263 2.670540 -1.631483 39 1 0 -1.516164 4.349060 -1.220473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819661 0.000000 3 N 2.710020 1.585790 0.000000 4 C 3.015250 2.632692 1.451492 0.000000 5 C 4.444153 3.954439 2.458998 1.519752 0.000000 6 Al 4.116383 3.183472 3.606212 3.830191 4.944417 7 O 2.583047 1.600387 2.672105 3.317098 4.693587 8 C 1.391462 2.734506 3.246964 3.512356 4.678970 9 C 2.398892 4.041407 4.502215 4.464553 5.540410 10 C 2.765489 4.581654 5.168791 4.918922 6.100663 11 C 2.394425 4.099902 4.845703 4.575152 5.918800 12 C 1.386798 2.820636 3.715210 3.661968 5.132918 13 C 5.190309 5.090129 3.701138 2.518101 1.390861 14 C 6.535568 6.317075 4.829938 3.798404 2.408441 15 C 7.162383 6.604919 5.029811 4.298389 2.778831 16 C 6.639577 5.773585 4.199019 3.798724 2.403299 17 C 5.323025 4.399255 2.831549 2.523479 1.390509 18 C 5.101956 4.659248 5.365358 5.431524 6.621005 19 O 5.319196 3.938622 3.941687 4.333405 5.041120 20 C 3.450482 3.032204 2.355834 1.481044 2.455596 21 N 4.004678 3.543083 3.230397 2.617424 3.517168 22 C 5.677108 4.123162 3.661180 4.107085 4.440297 23 H 2.592320 2.915506 2.140405 1.101215 2.148715 24 H 2.151479 2.824951 3.098344 3.614305 4.561986 25 H 3.382163 4.876819 5.196207 5.167525 6.053299 26 H 3.849338 5.665123 6.203996 5.856688 6.946718 27 H 3.376841 4.963324 5.719277 5.335682 6.658740 28 H 2.140128 2.964556 3.925641 3.882779 5.373748 29 H 4.939703 5.213384 4.042030 2.714106 2.150148 30 H 7.242098 7.215235 5.783894 4.662485 3.389527 31 H 8.233398 7.663286 6.082200 5.382375 3.862826 32 H 7.412035 6.355689 4.830598 4.665188 3.384538 33 H 5.163400 3.918848 2.473923 2.703441 2.135883 34 H 6.027902 5.551863 6.055458 5.970699 7.006457 35 H 5.530930 4.999567 5.909397 6.192915 7.426784 36 H 4.772715 4.737135 5.524396 5.447272 6.727953 37 H 5.846103 4.474539 3.687438 3.763061 3.821672 38 H 5.147757 3.459802 2.949232 3.705979 4.070453 39 H 6.702022 5.075514 4.643816 5.151988 5.344636 6 7 8 9 10 6 Al 0.000000 7 O 1.804806 0.000000 8 C 5.439892 3.880001 0.000000 9 C 6.438764 4.978352 1.387890 0.000000 10 C 6.375760 5.111165 2.406992 1.391348 0.000000 11 C 5.292417 4.212575 2.782934 2.409648 1.389161 12 C 4.012618 2.824954 2.419896 2.788936 2.410941 13 C 6.004129 5.809310 5.236513 5.804785 6.272116 14 C 7.132149 7.056550 6.499554 7.044135 7.567605 15 C 7.353323 7.356398 7.179324 7.909006 8.548971 16 C 6.516587 6.510391 6.780906 7.714470 8.421648 17 C 5.260135 5.133858 5.584100 6.604603 7.282493 18 C 1.936985 3.089094 6.491557 7.242868 6.833658 19 O 1.711163 2.963440 6.508147 7.659518 7.800165 20 C 2.797768 2.934441 4.358629 5.217439 5.318184 21 N 2.099225 2.878005 5.118989 5.933801 5.830497 22 C 2.851403 3.664184 6.672561 7.902338 8.243464 23 H 4.419085 3.689231 2.859492 3.571633 3.976964 24 H 5.855040 4.257910 1.084966 2.152545 3.394026 25 H 7.451093 5.958743 2.143565 1.083715 2.151190 26 H 7.356088 6.157642 3.388195 2.147925 1.083851 27 H 5.620004 4.794302 3.866748 3.392375 2.148410 28 H 3.224021 2.357162 3.394754 3.871368 3.399357 29 H 6.145295 5.879268 4.930438 5.266790 5.580432 30 H 8.006117 7.942878 7.118222 7.487380 7.939011 31 H 8.356165 8.415659 8.202754 8.896871 9.552792 32 H 7.010791 7.065801 7.575047 8.587582 9.349581 33 H 4.770926 4.611687 5.545442 6.715732 7.429004 34 H 2.545344 4.022054 7.405235 8.129961 7.672939 35 H 2.549002 3.404741 6.911952 7.696682 7.319122 36 H 2.555596 3.270631 6.130978 6.699556 6.117690 37 H 3.230984 4.135365 6.776274 7.929095 8.242608 38 H 3.152347 3.382019 6.009933 7.308950 7.808931 39 H 3.713455 4.596076 7.680646 8.940693 9.309183 11 12 13 14 15 11 C 0.000000 12 C 1.390910 0.000000 13 C 6.230984 5.718747 0.000000 14 C 7.594952 7.106441 1.388964 0.000000 15 C 8.529580 7.870390 2.404930 1.389383 0.000000 16 C 8.302298 7.453822 2.775723 2.406477 1.390151 17 C 7.078843 6.147730 2.409665 2.784008 2.410007 18 C 5.535124 4.497385 7.507143 8.676109 9.036710 19 O 6.837335 5.513963 6.226252 7.121595 7.021234 20 C 4.603416 3.607327 3.274272 4.486754 4.984006 21 N 4.882777 3.853919 4.273599 5.400325 5.844546 22 C 7.456445 6.138236 5.683137 6.389162 6.061694 23 H 3.789522 3.140046 2.624798 3.998042 4.775182 24 H 3.867805 3.399596 5.196609 6.342023 6.873699 25 H 3.392494 3.872631 6.193077 7.319068 8.190335 26 H 2.146833 3.392156 6.956831 8.196225 9.264426 27 H 1.083814 2.144411 6.888789 8.239204 9.230540 28 H 2.161147 1.082685 6.050243 7.426310 8.121903 29 H 5.588042 5.286376 1.085834 2.147811 3.388920 30 H 8.047404 7.719476 2.145380 1.083843 2.149903 31 H 9.573602 8.945129 3.387174 2.146715 1.083997 32 H 9.211199 8.285446 3.859626 3.389230 2.148576 33 H 7.142371 6.062986 3.383145 3.866443 3.399251 34 H 6.358070 5.391915 7.817382 8.896982 9.228562 35 H 6.036042 4.984538 8.399804 9.578478 9.875605 36 H 4.763189 3.911943 7.482651 8.720796 9.240238 37 H 7.492625 6.262535 4.937228 5.538631 5.214027 38 H 7.161491 5.830832 5.416928 6.157256 5.804268 39 H 8.514911 7.180174 6.567354 7.134026 6.638634 16 17 18 19 20 16 C 0.000000 17 C 1.388708 0.000000 18 C 8.315083 7.088786 0.000000 19 O 5.995733 4.900090 3.197795 0.000000 20 C 4.487820 3.280096 4.241828 3.465529 0.000000 21 N 5.316099 4.170294 3.291796 2.922585 1.153812 22 C 4.916089 3.956393 4.544960 1.396559 3.569389 23 H 4.528744 3.382966 5.781466 5.212244 2.073350 24 H 6.404739 5.274732 7.120879 6.684096 4.711504 25 H 8.082360 7.081090 8.317644 8.594519 6.081281 26 H 9.254443 8.179833 7.678799 8.818908 6.235771 27 H 9.058371 7.853090 5.509025 7.256113 5.122100 28 H 7.629939 6.301104 3.446626 4.850516 3.423633 29 H 3.861535 3.393336 7.456481 6.640706 3.353850 30 H 3.390592 3.867828 9.445707 8.082684 5.288678 31 H 2.149443 3.392109 10.030990 7.925533 6.030926 32 H 1.083907 2.143222 8.849632 6.247505 5.291615 33 H 2.160082 1.082723 6.679133 4.221603 3.350359 34 H 8.552718 7.425282 1.093974 3.418791 4.637014 35 H 9.062336 7.807621 1.094381 3.577153 5.127101 36 H 8.640046 7.390668 1.094820 4.077300 4.295908 37 H 4.173923 3.336865 4.901440 2.072522 3.166212 38 H 4.573345 3.514533 5.002952 2.077997 3.559036 39 H 5.432991 4.664365 5.208232 2.044858 4.643171 21 22 23 24 25 21 N 0.000000 22 C 3.390408 0.000000 23 H 3.132299 5.141222 0.000000 24 H 5.582959 6.649810 3.141111 0.000000 25 H 6.881668 8.734785 4.256493 2.477470 0.000000 26 H 6.724047 9.280928 4.854505 4.289087 2.476748 27 H 5.206888 8.006419 4.578065 4.951610 4.288622 28 H 3.343853 5.669675 3.600345 4.283804 4.955006 29 H 4.310539 6.300930 2.396809 5.065513 5.650789 30 H 6.160279 7.405225 4.681060 7.011599 7.680768 31 H 6.845200 6.898047 5.837979 7.857039 9.117361 32 H 6.029228 5.017527 5.477272 7.116414 8.944463 33 H 4.116562 3.177806 3.701559 5.184860 7.251602 34 H 3.547903 4.738885 6.378201 8.031578 9.202859 35 H 4.258766 4.959249 6.555347 7.503156 8.762793 36 H 3.423292 5.347205 5.588279 6.892036 7.783149 37 H 3.058390 1.100541 4.819003 6.776788 8.735132 38 H 3.684923 1.098875 4.737985 5.852082 8.073736 39 H 4.408345 1.095024 6.205413 7.597331 9.756458 26 27 28 29 30 26 H 0.000000 27 H 2.474578 0.000000 28 H 4.296198 2.488471 0.000000 29 H 6.162787 6.173242 5.687635 0.000000 30 H 8.448878 8.627670 8.082035 2.470185 0.000000 31 H 10.230592 10.263155 9.199130 4.283630 2.476178 32 H 10.214960 9.986564 8.415679 4.945430 4.287064 33 H 8.400098 7.943192 6.135145 4.276377 4.950191 34 H 8.477818 6.245273 4.346983 7.788619 9.629640 35 H 8.169123 6.017385 3.951134 8.382771 10.389129 36 H 6.879728 4.590883 2.832098 7.275249 9.412207 37 H 9.238930 8.019386 5.845700 5.596958 6.519862 38 H 8.869727 7.834852 5.523760 6.070030 7.215552 39 H 10.353769 9.052992 6.677310 7.258421 8.152740 31 32 33 34 35 31 H 0.000000 32 H 2.476918 0.000000 33 H 4.297575 2.488830 0.000000 34 H 10.170932 9.057638 7.066554 0.000000 35 H 10.874692 9.530106 7.284195 1.763289 0.000000 36 H 10.258364 9.280062 7.094482 1.765725 1.762439 37 H 6.024269 4.346693 2.791617 4.971186 5.507418 38 H 6.675295 4.669020 2.569841 5.398241 5.354086 39 H 7.370098 5.327831 3.834878 5.288356 5.491225 36 37 38 39 36 H 0.000000 37 H 5.600652 0.000000 38 H 5.705634 1.773312 0.000000 39 H 6.116875 1.771282 1.775596 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882910 0.2196290 0.1472844 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.5202243908 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.4891696428 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46521010 A.U. after 6 cycles Convg = 0.4154D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14775288D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016486 0.000005327 -0.000002478 2 16 -0.000004266 0.000017433 0.000026487 3 7 -0.000004273 -0.000038333 -0.000023356 4 6 -0.000014782 -0.000024666 -0.000020810 5 6 -0.000014456 -0.000030085 -0.000020327 6 13 -0.000093038 -0.000016591 0.000120514 7 8 -0.000043700 0.000002370 0.000058163 8 6 -0.000108673 -0.000004892 0.000087215 9 6 -0.000063964 0.000000772 0.000063722 10 6 0.000111029 0.000020263 -0.000065956 11 6 0.000235407 0.000029128 -0.000157219 12 6 0.000183613 0.000023001 -0.000130561 13 6 -0.000007954 0.000011085 0.000026324 14 6 -0.000007763 0.000034351 0.000059361 15 6 -0.000013393 0.000013578 0.000046701 16 6 -0.000020061 -0.000030541 -0.000002170 17 6 -0.000019788 -0.000051572 -0.000033942 18 6 -0.000094397 -0.000084783 0.000179560 19 8 0.000057208 0.000050996 -0.000034544 20 6 -0.000060583 -0.000004882 -0.000027736 21 7 -0.000144214 0.000030642 -0.000016488 22 6 0.000095279 0.000052461 -0.000134875 23 1 -0.000000509 -0.000001458 -0.000000723 24 1 -0.000022389 -0.000001185 0.000019538 25 1 -0.000015654 -0.000000327 0.000013623 26 1 0.000013364 0.000002172 -0.000008035 27 1 0.000034493 0.000003868 -0.000025118 28 1 0.000024839 0.000003077 -0.000018924 29 1 -0.000000018 0.000002963 0.000003899 30 1 -0.000000478 0.000006382 0.000010174 31 1 -0.000001558 0.000003421 0.000007462 32 1 -0.000002088 -0.000004173 -0.000001025 33 1 -0.000001781 -0.000006827 -0.000006312 34 1 -0.000012731 -0.000007202 0.000016021 35 1 -0.000001377 -0.000010397 0.000023993 36 1 -0.000018642 -0.000009694 0.000021162 37 1 0.000000406 0.000018502 -0.000005520 38 1 0.000007092 -0.000017399 -0.000019344 39 1 0.000013317 0.000013212 -0.000028457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235407 RMS 0.000054423 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000033 Magnitude of corrector gradient = 0.0005808252 Magnitude of analytic gradient = 0.0005886697 Magnitude of difference = 0.0000447351 Angle between gradients (degrees)= 4.3165 Pt 39 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.915187 -1.380323 -0.657593 2 16 0 1.094864 0.005924 -1.504082 3 7 0 -0.450030 -0.170610 -1.192839 4 6 0 -0.883994 -0.582517 0.129596 5 6 0 -2.395030 -0.726330 0.205322 6 13 0 1.302035 2.551218 0.396722 7 8 0 1.789519 1.199398 -0.695182 8 6 0 1.646057 -2.650116 -1.158944 9 6 0 2.183225 -3.760365 -0.522521 10 6 0 2.971899 -3.598202 0.612170 11 6 0 3.232119 -2.325590 1.104618 12 6 0 2.708689 -1.206113 0.466325 13 6 0 -2.958493 -1.618468 1.111467 14 6 0 -4.339227 -1.737184 1.204759 15 6 0 -5.157515 -0.962379 0.392067 16 6 0 -4.592814 -0.072883 -0.514815 17 6 0 -3.212662 0.047076 -0.611278 18 6 0 2.803143 3.182353 1.445661 19 8 0 0.128502 3.613442 -0.253354 20 6 0 -0.430786 0.462422 1.076275 21 7 0 0.067343 1.358754 1.605182 22 6 0 -1.132858 3.406216 -0.815866 23 1 0 -0.415593 -1.519774 0.468453 24 1 0 1.015273 -2.767755 -2.033826 25 1 0 1.985167 -4.752201 -0.911716 26 1 0 3.388436 -4.466720 1.109067 27 1 0 3.849712 -2.199276 1.986251 28 1 0 2.917499 -0.205910 0.824378 29 1 0 -2.318511 -2.228610 1.741696 30 1 0 -4.774187 -2.438107 1.907780 31 1 0 -6.235120 -1.055998 0.463165 32 1 0 -5.229537 0.529093 -1.152830 33 1 0 -2.754009 0.720893 -1.323949 34 1 0 2.478168 3.889506 2.214503 35 1 0 3.540081 3.695602 0.820210 36 1 0 3.321999 2.361084 1.950611 37 1 0 -1.856289 3.046366 -0.068715 38 1 0 -1.108090 2.670669 -1.631878 39 1 0 -1.516558 4.348797 -1.219983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819658 0.000000 3 N 2.710009 1.585791 0.000000 4 C 3.015224 2.632688 1.451491 0.000000 5 C 4.444131 3.954442 2.459004 1.519752 0.000000 6 Al 4.116376 3.183472 3.606214 3.830192 4.944416 7 O 2.583054 1.600389 2.672108 3.317099 4.693589 8 C 1.391458 2.734499 3.246949 3.512330 4.678948 9 C 2.398892 4.041401 4.502188 4.464505 5.540355 10 C 2.765488 4.581649 5.168756 4.918856 6.100581 11 C 2.394416 4.099895 4.845665 4.575080 5.918714 12 C 1.386790 2.820633 3.715184 3.661916 5.132860 13 C 5.190284 5.090132 3.701149 2.518097 1.390863 14 C 6.535549 6.317087 4.829957 3.798403 2.408444 15 C 7.162373 6.604940 5.029835 4.298391 2.778834 16 C 6.639569 5.773607 4.199039 3.798729 2.403300 17 C 5.323011 4.399269 2.831560 2.523485 1.390509 18 C 5.101976 4.659281 5.365368 5.431505 6.620970 19 O 5.319149 3.938573 3.941621 4.333343 5.041053 20 C 3.450449 3.032200 2.355839 1.481045 2.455594 21 N 4.004650 3.543087 3.230410 2.617427 3.517167 22 C 5.676847 4.122908 3.660881 4.106802 4.440027 23 H 2.592289 2.915498 2.140402 1.101215 2.148712 24 H 2.151472 2.824935 3.098311 3.614260 4.561947 25 H 3.382164 4.876811 5.196170 5.167463 6.053224 26 H 3.849336 5.665118 6.203962 5.856625 6.946636 27 H 3.376830 4.963318 5.719255 5.335639 6.658684 28 H 2.140120 2.964557 3.925641 3.882770 5.373735 29 H 4.939674 5.213381 4.042039 2.714098 2.150150 30 H 7.242083 7.215250 5.783918 4.662483 3.389533 31 H 8.233395 7.663315 6.082230 5.382379 3.862830 32 H 7.412032 6.355717 4.830619 4.665195 3.384538 33 H 5.163384 3.918858 2.473921 2.703447 2.135882 34 H 6.028017 5.551902 6.055482 5.970759 7.006483 35 H 5.530750 4.999514 5.909394 6.192873 7.426783 36 H 4.772837 4.737279 5.524396 5.447132 6.727746 37 H 5.845202 4.473686 3.686482 3.762111 3.820808 38 H 5.147813 3.459798 2.949350 3.706242 4.070764 39 H 6.701939 5.075508 4.643626 5.151637 5.344167 6 7 8 9 10 6 Al 0.000000 7 O 1.804803 0.000000 8 C 5.439882 3.880001 0.000000 9 C 6.438756 4.978359 1.387889 0.000000 10 C 6.375753 5.111180 2.406983 1.391340 0.000000 11 C 5.292410 4.212590 2.782916 2.409635 1.389158 12 C 4.012612 2.824970 2.419882 2.788930 2.410942 13 C 6.004102 5.809300 5.236501 5.804731 6.272016 14 C 7.132121 7.056544 6.499551 7.044085 7.567503 15 C 7.353310 7.356403 7.179323 7.908961 8.548881 16 C 6.516599 6.510408 6.780896 7.714421 8.421571 17 C 5.260160 5.133877 5.584078 6.604549 7.282422 18 C 1.936989 3.089135 6.491572 7.242884 6.833676 19 O 1.711169 2.963409 6.508088 7.659462 7.800118 20 C 2.797772 2.934441 4.358597 5.217387 5.318113 21 N 2.099241 2.878013 5.118961 5.933755 5.830431 22 C 2.851333 3.664001 6.672273 7.902047 8.243191 23 H 4.419091 3.689235 2.859456 3.571572 3.976885 24 H 5.855021 4.257901 1.084964 2.152540 3.394013 25 H 7.451081 5.958749 2.143566 1.083715 2.151181 26 H 7.356083 6.157657 3.388186 2.147918 1.083851 27 H 5.620005 4.794316 3.866730 3.392361 2.148406 28 H 3.224029 2.357178 3.394742 3.871362 3.399359 29 H 6.145247 5.879244 4.930434 5.266742 5.580326 30 H 8.006068 7.942863 7.118235 7.487343 7.938908 31 H 8.356143 8.415664 8.202768 8.896837 9.552706 32 H 7.010816 7.065826 7.575038 8.587537 9.349510 33 H 4.770984 4.611719 5.545404 6.715671 7.428940 34 H 2.545315 4.022088 7.405350 8.130118 7.673136 35 H 2.549079 3.404690 6.911766 7.696455 7.318858 36 H 2.555577 3.270815 6.131087 6.699651 6.117768 37 H 3.230606 4.134690 6.775318 7.928127 8.241680 38 H 3.152490 3.382037 6.009970 7.309009 7.809021 39 H 3.713421 4.596116 7.680537 8.940546 9.309019 11 12 13 14 15 11 C 0.000000 12 C 1.390909 0.000000 13 C 6.230870 5.718670 0.000000 14 C 7.594836 7.106366 1.388965 0.000000 15 C 8.529480 7.870329 2.404930 1.389383 0.000000 16 C 8.302219 7.453777 2.775723 2.406479 1.390153 17 C 7.078774 6.147691 2.409666 2.784012 2.410011 18 C 5.535140 4.497406 7.507065 8.676020 9.036644 19 O 6.837297 5.513928 6.226167 7.121509 7.021159 20 C 4.603335 3.607263 3.274240 4.486723 4.983991 21 N 4.882700 3.853860 4.273557 5.400280 5.844523 22 C 7.456199 6.138003 5.682870 6.388919 6.061484 23 H 3.789439 3.139988 2.624795 3.998040 4.775181 24 H 3.867784 3.399579 5.196590 6.342017 6.873693 25 H 3.392482 3.872624 6.193005 7.318999 8.190268 26 H 2.146832 3.392157 6.956727 8.196115 9.264328 27 H 1.083814 2.144407 6.888703 8.239113 9.230464 28 H 2.161150 1.082687 6.050208 7.426275 8.121883 29 H 5.587912 5.286284 1.085835 2.147812 3.388921 30 H 8.047277 7.719392 2.145382 1.083846 2.149907 31 H 9.573502 8.945069 3.387175 2.146715 1.083998 32 H 9.211130 8.285411 3.859625 3.389232 2.148577 33 H 7.142320 6.062961 3.383146 3.866449 3.399259 34 H 6.358279 5.392087 7.817401 8.896971 9.228527 35 H 6.035767 4.984301 8.399740 9.578441 9.875640 36 H 4.763265 3.912051 7.482351 8.720463 9.239947 37 H 7.491764 6.261698 4.936433 5.537966 5.213488 38 H 7.161594 5.830926 5.417254 6.157591 5.804588 39 H 8.514761 7.180068 6.566818 7.133442 6.638062 16 17 18 19 20 16 C 0.000000 17 C 1.388711 0.000000 18 C 8.315059 7.088785 0.000000 19 O 5.995680 4.900046 3.197842 0.000000 20 C 4.487828 3.280119 4.241788 3.465493 0.000000 21 N 5.316111 4.170327 3.291742 2.922587 1.153813 22 C 4.915898 3.956168 4.544967 1.396565 3.569178 23 H 4.528741 3.382962 5.781453 5.212192 2.073350 24 H 6.404715 5.274689 7.120891 6.684019 4.711460 25 H 8.082288 7.081012 8.317659 8.594452 6.081219 26 H 9.254359 8.179757 7.678814 8.818864 6.235701 27 H 9.058318 7.853049 5.509036 7.256095 5.122046 28 H 7.629937 6.301109 3.446650 4.850510 3.423614 29 H 3.861536 3.393337 7.456373 6.640607 3.353795 30 H 3.390597 3.867835 9.445583 8.082580 5.288629 31 H 2.149448 3.392116 10.030908 7.925449 6.030903 32 H 1.083907 2.143223 8.849627 6.247467 5.291632 33 H 2.160089 1.082725 6.679181 4.221596 3.350410 34 H 8.552689 7.425285 1.093980 3.418693 4.637077 35 H 9.062436 7.807716 1.094390 3.577451 5.127066 36 H 8.639837 7.390514 1.094838 4.077288 4.295669 37 H 4.173403 3.336145 4.901237 2.072453 3.165411 38 H 4.573643 3.514838 5.003080 2.078054 3.559380 39 H 5.432483 4.663914 5.208269 2.044833 4.642802 21 22 23 24 25 21 N 0.000000 22 C 3.390289 0.000000 23 H 3.132300 5.140946 0.000000 24 H 5.582922 6.649497 3.141056 0.000000 25 H 6.881612 8.734474 4.256417 2.477469 0.000000 26 H 6.723981 9.280657 4.854432 4.289075 2.476738 27 H 5.206832 8.006211 4.578019 4.951589 4.288609 28 H 3.343832 5.669502 3.600336 4.283789 4.955000 29 H 4.310465 6.300648 2.396809 5.065507 5.650729 30 H 6.160205 7.404974 4.681062 7.011617 7.680719 31 H 6.845164 6.897851 5.837980 7.857052 9.117309 32 H 6.029255 5.017386 5.477269 7.116391 8.944392 33 H 4.116637 3.177615 3.701552 5.184793 7.251515 34 H 3.547965 4.738799 6.378312 8.031655 9.203010 35 H 4.258749 4.959521 6.555245 7.503010 8.762573 36 H 3.422977 5.347097 5.588152 6.892148 7.783242 37 H 3.057830 1.100490 4.818069 6.775805 8.734133 38 H 3.685285 1.098872 4.738223 5.852066 8.073776 39 H 4.408022 1.094986 6.205084 7.597225 9.756294 26 27 28 29 30 26 H 0.000000 27 H 2.474576 0.000000 28 H 4.296200 2.488470 0.000000 29 H 6.162678 6.173138 5.687582 0.000000 30 H 8.448764 8.627562 8.081985 2.470185 0.000000 31 H 10.230495 10.263075 9.199106 4.283630 2.476179 32 H 10.214881 9.986521 8.415686 4.945430 4.287068 33 H 8.400031 7.943169 6.135167 4.276378 4.950200 34 H 8.478036 6.245519 4.347170 7.788647 9.629611 35 H 8.168838 6.017068 3.950875 8.382632 10.389044 36 H 6.879790 4.590930 2.832221 7.274908 9.411816 37 H 9.238007 8.018609 5.844994 5.596125 6.519211 38 H 8.869828 7.834987 5.523881 6.070342 7.215888 39 H 10.353588 9.052848 6.677247 7.257889 8.152123 31 32 33 34 35 31 H 0.000000 32 H 2.476924 0.000000 33 H 4.297587 2.488837 0.000000 34 H 10.170869 9.057595 7.066571 0.000000 35 H 10.874729 9.530261 7.284358 1.763324 0.000000 36 H 10.258044 9.279887 7.094423 1.765719 1.762471 37 H 6.023824 4.346352 2.790939 4.971065 5.507494 38 H 6.675604 4.669279 2.570116 5.398283 5.354317 39 H 7.369506 5.327369 3.834551 5.288145 5.491689 36 37 38 39 36 H 0.000000 37 H 5.600174 0.000000 38 H 5.705765 1.773254 0.000000 39 H 6.116805 1.771203 1.775562 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882954 0.2196309 0.1472876 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.5311242760 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.5000683756 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46521005 A.U. after 5 cycles Convg = 0.8849D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14776441D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013804 0.000005536 -0.000006283 2 16 -0.000005324 0.000018172 0.000026331 3 7 -0.000004236 -0.000037434 -0.000023021 4 6 -0.000014618 -0.000024953 -0.000021094 5 6 -0.000015090 -0.000031214 -0.000019612 6 13 -0.000091220 -0.000017169 0.000120242 7 8 -0.000042062 0.000000572 0.000058389 8 6 -0.000114031 -0.000007117 0.000087267 9 6 -0.000069210 -0.000001616 0.000060690 10 6 0.000114603 0.000019727 -0.000062592 11 6 0.000242453 0.000031463 -0.000156750 12 6 0.000189836 0.000026378 -0.000127718 13 6 -0.000007979 0.000012081 0.000026577 14 6 -0.000007483 0.000035179 0.000061689 15 6 -0.000013296 0.000014968 0.000046676 16 6 -0.000019565 -0.000031623 -0.000002040 17 6 -0.000019856 -0.000052024 -0.000034710 18 6 -0.000089549 -0.000089303 0.000185100 19 8 0.000060233 0.000046903 -0.000041486 20 6 -0.000059657 -0.000003255 -0.000026513 21 7 -0.000144653 0.000028824 -0.000018213 22 6 0.000113091 0.000049381 -0.000136020 23 1 -0.000000564 -0.000001170 -0.000000335 24 1 -0.000021489 -0.000001412 0.000016987 25 1 -0.000014774 -0.000000028 0.000012127 26 1 0.000013064 0.000002166 -0.000007204 27 1 0.000032070 0.000003655 -0.000023170 28 1 0.000023088 0.000002134 -0.000017499 29 1 -0.000000249 0.000002809 0.000003333 30 1 0.000000181 0.000006634 0.000008018 31 1 -0.000000614 0.000003117 0.000006326 32 1 -0.000002111 -0.000004066 -0.000000974 33 1 -0.000002516 -0.000007190 -0.000005227 34 1 -0.000010030 -0.000007225 0.000012444 35 1 -0.000007380 -0.000013795 0.000028708 36 1 -0.000021725 -0.000002037 0.000014322 37 1 -0.000026001 0.000008543 0.000013789 38 1 0.000015834 -0.000020075 -0.000019625 39 1 0.000007022 0.000034462 -0.000038930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242453 RMS 0.000055576 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000393 Magnitude of corrector gradient = 0.0005927895 Magnitude of analytic gradient = 0.0006011496 Magnitude of difference = 0.0000676126 Angle between gradients (degrees)= 6.4431 Pt 39 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.915183 -1.380330 -0.657602 2 16 0 1.094863 0.005926 -1.504085 3 7 0 -0.450031 -0.170580 -1.192832 4 6 0 -0.883987 -0.582519 0.129596 5 6 0 -2.395022 -0.726331 0.205327 6 13 0 1.302027 2.551198 0.396714 7 8 0 1.789544 1.199382 -0.695180 8 6 0 1.646025 -2.650129 -1.158933 9 6 0 2.183203 -3.760373 -0.522508 10 6 0 2.971917 -3.598198 0.612165 11 6 0 3.232165 -2.325579 1.104594 12 6 0 2.708723 -1.206107 0.466298 13 6 0 -2.958488 -1.618461 1.111478 14 6 0 -4.339223 -1.737167 1.204772 15 6 0 -5.157505 -0.962364 0.392071 16 6 0 -4.592800 -0.072875 -0.514815 17 6 0 -3.212646 0.047079 -0.611277 18 6 0 2.803109 3.182344 1.445687 19 8 0 0.128489 3.613399 -0.253397 20 6 0 -0.430778 0.462413 1.076278 21 7 0 0.067347 1.358751 1.605181 22 6 0 -1.132897 3.406252 -0.815864 23 1 0 -0.415581 -1.519779 0.468436 24 1 0 1.015233 -2.767775 -2.033814 25 1 0 1.985137 -4.752212 -0.911696 26 1 0 3.388450 -4.466712 1.109072 27 1 0 3.849752 -2.199259 1.986233 28 1 0 2.917525 -0.205899 0.824344 29 1 0 -2.318509 -2.228608 1.741704 30 1 0 -4.774188 -2.438092 1.907786 31 1 0 -6.235110 -1.055985 0.463158 32 1 0 -5.229519 0.529103 -1.152832 33 1 0 -2.753979 0.720900 -1.323938 34 1 0 2.478121 3.889301 2.214697 35 1 0 3.539883 3.695842 0.820275 36 1 0 3.322147 2.361074 1.950390 37 1 0 -1.856017 3.045083 -0.069090 38 1 0 -1.107944 2.671809 -1.632781 39 1 0 -1.517158 4.349113 -1.218646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819660 0.000000 3 N 2.710019 1.585791 0.000000 4 C 3.015218 2.632685 1.451491 0.000000 5 C 4.444123 3.954439 2.459003 1.519751 0.000000 6 Al 4.116364 3.183452 3.606167 3.830169 4.944390 7 O 2.583043 1.600389 2.672106 3.317106 4.693599 8 C 1.391463 2.734509 3.246962 3.512304 4.678916 9 C 2.398893 4.041409 4.502207 4.464488 5.540333 10 C 2.765489 4.581654 5.168782 4.918860 6.100587 11 C 2.394424 4.099899 4.845694 4.575105 5.918741 12 C 1.386799 2.820634 3.715206 3.661939 5.132884 13 C 5.190282 5.090134 3.701156 2.518099 1.390863 14 C 6.535547 6.317086 4.829960 3.798404 2.408443 15 C 7.162362 6.604930 5.029826 4.298387 2.778831 16 C 6.639554 5.773593 4.199022 3.798723 2.403297 17 C 5.322995 4.399254 2.831541 2.523477 1.390508 18 C 5.101983 4.659280 5.365333 5.431479 6.620936 19 O 5.319116 3.938523 3.941538 4.333304 5.041011 20 C 3.450446 3.032200 2.355825 1.481043 2.455590 21 N 4.004654 3.543086 3.230388 2.617426 3.517160 22 C 5.676901 4.122958 3.660893 4.106841 4.440048 23 H 2.592272 2.915486 2.140405 1.101215 2.148714 24 H 2.151482 2.824956 3.098334 3.614239 4.561917 25 H 3.382166 4.876821 5.196194 5.167447 6.053202 26 H 3.849338 5.665123 6.203986 5.856624 6.946636 27 H 3.376842 4.963322 5.719276 5.335657 6.658704 28 H 2.140127 2.964549 3.925644 3.882784 5.373750 29 H 4.939676 5.213386 4.042052 2.714103 2.150150 30 H 7.242083 7.215251 5.783923 4.662486 3.389532 31 H 8.233383 7.663303 6.082219 5.382374 3.862826 32 H 7.412015 6.355699 4.830597 4.665188 3.384536 33 H 5.163356 3.918830 2.473884 2.703429 2.135878 34 H 6.027936 5.551877 6.055408 5.970644 7.006365 35 H 5.530940 4.999625 5.909419 6.192903 7.426768 36 H 4.772764 4.737184 5.524350 5.447164 6.727803 37 H 5.844020 4.472514 3.685116 3.760826 3.819606 38 H 5.148796 3.460615 2.950522 3.707664 4.072169 39 H 6.702407 5.076161 4.644034 5.151665 5.344013 6 7 8 9 10 6 Al 0.000000 7 O 1.804802 0.000000 8 C 5.439869 3.880000 0.000000 9 C 6.438739 4.978348 1.387890 0.000000 10 C 6.375736 5.111157 2.406992 1.391349 0.000000 11 C 5.292398 4.212563 2.782934 2.409650 1.389163 12 C 4.012602 2.824942 2.419897 2.788939 2.410943 13 C 6.004077 5.809308 5.236472 5.804712 6.272031 14 C 7.132092 7.056551 6.499522 7.044068 7.567522 15 C 7.353278 7.356409 7.179289 7.908938 8.548892 16 C 6.516566 6.510413 6.780860 7.714397 8.421575 17 C 5.260127 5.133882 5.584044 6.604526 7.282422 18 C 1.936991 3.089137 6.491582 7.242886 6.833667 19 O 1.711172 2.963403 6.508049 7.659425 7.800090 20 C 2.797757 2.934453 4.358577 5.217369 5.318110 21 N 2.099228 2.878024 5.118952 5.933745 5.830433 22 C 2.851372 3.664083 6.672320 7.902094 8.243244 23 H 4.419070 3.689230 2.859412 3.571541 3.976886 24 H 5.855015 4.257914 1.084968 2.152545 3.394027 25 H 7.451065 5.958742 2.143566 1.083717 2.151194 26 H 7.356064 6.157633 3.388195 2.147926 1.083851 27 H 5.619992 4.794287 3.866751 3.392379 2.148414 28 H 3.224017 2.357140 3.394755 3.871372 3.399363 29 H 6.145227 5.879252 4.930405 5.266723 5.580344 30 H 8.006044 7.942872 7.118205 7.487325 7.938930 31 H 8.356113 8.415670 8.202729 8.896811 9.552716 32 H 7.010782 7.065831 7.575002 8.587512 9.349512 33 H 4.770935 4.611712 5.545367 6.715643 7.428929 34 H 2.545344 4.022087 7.405262 8.129993 7.672977 35 H 2.549042 3.404792 6.911969 7.696674 7.319079 36 H 2.555570 3.270694 6.131022 6.699592 6.117714 37 H 3.230192 4.133850 6.774031 7.926860 8.240523 38 H 3.152993 3.382688 6.010982 7.310083 7.810123 39 H 3.713448 4.596641 7.681060 8.940975 9.309318 11 12 13 14 15 11 C 0.000000 12 C 1.390909 0.000000 13 C 6.230910 5.718704 0.000000 14 C 7.594878 7.106400 1.388965 0.000000 15 C 8.529514 7.870354 2.404929 1.389384 0.000000 16 C 8.302243 7.453793 2.775724 2.406480 1.390153 17 C 7.078792 6.147703 2.409669 2.784015 2.410012 18 C 5.535129 4.497401 7.507025 8.675974 9.036597 19 O 6.837280 5.513910 6.226128 7.121465 7.021109 20 C 4.603352 3.607285 3.274232 4.486714 4.983982 21 N 4.882719 3.853884 4.273548 5.400268 5.844509 22 C 7.456259 6.138065 5.682884 6.388916 6.061467 23 H 3.789467 3.140012 2.624808 3.998051 4.775184 24 H 3.867806 3.399599 5.196561 6.341987 6.873655 25 H 3.392499 3.872635 6.192985 7.318980 8.190244 26 H 2.146834 3.392157 6.956735 8.196128 9.264335 27 H 1.083816 2.144411 6.888734 8.239145 9.230489 28 H 2.161153 1.082687 6.050232 7.426298 8.121897 29 H 5.587959 5.286325 1.085835 2.147812 3.388921 30 H 8.047326 7.719432 2.145383 1.083845 2.149906 31 H 9.573536 8.945094 3.387174 2.146715 1.083997 32 H 9.211149 8.285423 3.859626 3.389233 2.148577 33 H 7.142318 6.062954 3.383147 3.866453 3.399264 34 H 6.358116 5.391963 7.817241 8.896812 9.228402 35 H 6.035979 4.984499 8.399729 9.578400 9.875566 36 H 4.763212 3.911982 7.482436 8.720557 9.240027 37 H 7.490736 6.260679 4.935365 5.537052 5.212689 38 H 7.162656 5.831922 5.418660 6.158890 5.805702 39 H 8.514988 7.180361 6.566495 7.133008 6.637644 16 17 18 19 20 16 C 0.000000 17 C 1.388711 0.000000 18 C 8.315016 7.088744 0.000000 19 O 5.995625 4.899990 3.197856 0.000000 20 C 4.487821 3.280112 4.241758 3.465477 0.000000 21 N 5.316098 4.170314 3.291705 2.922582 1.153815 22 C 4.915880 3.956167 4.544985 1.396558 3.569224 23 H 4.528738 3.382957 5.781432 5.212157 2.073353 24 H 6.404677 5.274655 7.120910 6.683980 4.711448 25 H 8.082263 7.080989 8.317663 8.594414 6.081201 26 H 9.254359 8.179754 7.678802 8.818836 6.235692 27 H 9.058335 7.853060 5.509021 7.256083 5.122055 28 H 7.629943 6.301112 3.446643 4.850493 3.423631 29 H 3.861536 3.393339 7.456339 6.640578 3.353791 30 H 3.390598 3.867837 9.445542 8.082543 5.288624 31 H 2.149447 3.392116 10.030862 7.925402 6.030897 32 H 1.083907 2.143223 8.849582 6.247410 5.291625 33 H 2.160097 1.082726 6.679129 4.221521 3.350390 34 H 8.552602 7.425202 1.093975 3.418827 4.636944 35 H 9.062352 7.807655 1.094375 3.577314 5.127061 36 H 8.639891 7.390550 1.094810 4.077308 4.295746 37 H 4.172567 3.335032 4.901106 2.072490 3.164389 38 H 4.574642 3.516027 5.003394 2.077994 3.560756 39 H 5.432211 4.663804 5.208141 2.044783 4.642557 21 22 23 24 25 21 N 0.000000 22 C 3.390325 0.000000 23 H 3.132307 5.140987 0.000000 24 H 5.582920 6.649547 3.141015 0.000000 25 H 6.881603 8.734521 4.256387 2.477468 0.000000 26 H 6.723977 9.280707 4.854429 4.289088 2.476752 27 H 5.206844 8.006266 4.578042 4.951614 4.288630 28 H 3.343853 5.669554 3.600354 4.283806 4.955012 29 H 4.310463 6.300672 2.396828 5.065479 5.650706 30 H 6.160199 7.404973 4.681077 7.011583 7.680697 31 H 6.845154 6.897828 5.837983 7.857008 9.117280 32 H 6.029241 5.017355 5.477265 7.116352 8.944367 33 H 4.116609 3.177603 3.701533 5.184760 7.251491 34 H 3.547820 4.738891 6.378173 8.031597 9.202886 35 H 4.258707 4.959404 6.555319 7.503202 8.762795 36 H 3.423090 5.347146 5.588186 6.892085 7.783185 37 H 3.057159 1.100462 4.816820 6.774477 8.732826 38 H 3.686438 1.098810 4.739608 5.853015 8.074850 39 H 4.407598 1.094933 6.205128 7.597868 9.756762 26 27 28 29 30 26 H 0.000000 27 H 2.474581 0.000000 28 H 4.296204 2.488477 0.000000 29 H 6.162687 6.173175 5.687614 0.000000 30 H 8.448781 8.627602 8.082016 2.470187 0.000000 31 H 10.230502 10.263102 9.199121 4.283630 2.476179 32 H 10.214880 9.986533 8.415687 4.945431 4.287069 33 H 8.400017 7.943162 6.135147 4.276375 4.950203 34 H 8.477857 6.245329 4.347047 7.788465 9.629439 35 H 8.169065 6.017283 3.951067 8.382655 10.389014 36 H 6.879744 4.590893 2.832146 7.275007 9.411931 37 H 9.236859 8.017684 5.844126 5.595059 6.518356 38 H 8.870952 7.836027 5.524769 6.071795 7.217204 39 H 10.353842 9.052964 6.677452 7.257565 8.151624 31 32 33 34 35 31 H 0.000000 32 H 2.476922 0.000000 33 H 4.297593 2.488848 0.000000 34 H 10.170749 9.057533 7.066511 0.000000 35 H 10.874644 9.530153 7.284273 1.763286 0.000000 36 H 10.258134 9.279930 7.094413 1.765705 1.762434 37 H 6.023164 4.345708 2.789768 4.971231 5.507286 38 H 6.676618 4.670002 2.571159 5.398633 5.354291 39 H 7.369031 5.327141 3.834676 5.287867 5.491597 36 37 38 39 36 H 0.000000 37 H 5.599959 0.000000 38 H 5.706257 1.773154 0.000000 39 H 6.116695 1.771101 1.775475 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882965 0.2196310 0.1472879 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.5320276820 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.5009719321 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46521000 A.U. after 6 cycles Convg = 0.4859D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14778528D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016795 0.000004305 -0.000003025 2 16 -0.000004401 0.000019353 0.000027164 3 7 -0.000004280 -0.000035157 -0.000022604 4 6 -0.000014529 -0.000024381 -0.000020753 5 6 -0.000014982 -0.000030752 -0.000019357 6 13 -0.000093969 -0.000015550 0.000120283 7 8 -0.000041704 0.000001349 0.000058147 8 6 -0.000111488 -0.000004401 0.000087376 9 6 -0.000064193 -0.000000340 0.000064814 10 6 0.000110749 0.000021120 -0.000066149 11 6 0.000238474 0.000028643 -0.000157625 12 6 0.000184384 0.000024468 -0.000131964 13 6 -0.000008103 0.000011982 0.000026046 14 6 -0.000007197 0.000034856 0.000060013 15 6 -0.000012921 0.000014822 0.000045878 16 6 -0.000019573 -0.000031054 -0.000001770 17 6 -0.000019881 -0.000051325 -0.000034090 18 6 -0.000100017 -0.000080841 0.000177553 19 8 0.000060941 0.000046314 -0.000034835 20 6 -0.000058611 -0.000001433 -0.000025226 21 7 -0.000145536 0.000026540 -0.000018384 22 6 0.000128730 0.000052032 -0.000118558 23 1 -0.000000599 -0.000001281 -0.000000442 24 1 -0.000020767 -0.000000749 0.000019966 25 1 -0.000014701 0.000000766 0.000013839 26 1 0.000013263 0.000002113 -0.000007921 27 1 0.000032471 0.000003297 -0.000025700 28 1 0.000023908 0.000001039 -0.000018385 29 1 -0.000000133 0.000002933 0.000003609 30 1 0.000000026 0.000006750 0.000008843 31 1 -0.000000962 0.000003356 0.000006829 32 1 -0.000002201 -0.000004188 -0.000000996 33 1 -0.000002277 -0.000007312 -0.000006088 34 1 -0.000013576 -0.000006899 0.000015104 35 1 0.000000524 -0.000009591 0.000022136 36 1 -0.000014743 -0.000014854 0.000023093 37 1 -0.000035204 0.000002470 0.000035082 38 1 0.000018594 -0.000053741 -0.000047409 39 1 -0.000002313 0.000065342 -0.000054494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238474 RMS 0.000055847 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000351 Magnitude of corrector gradient = 0.0005830188 Magnitude of analytic gradient = 0.0006040742 Magnitude of difference = 0.0001267789 Angle between gradients (degrees)= 12.0925 Pt 39 Step number 5 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.915177 -1.380329 -0.657593 2 16 0 1.094864 0.005923 -1.504087 3 7 0 -0.450028 -0.170575 -1.192826 4 6 0 -0.883985 -0.582505 0.129604 5 6 0 -2.395020 -0.726317 0.205331 6 13 0 1.302051 2.551213 0.396689 7 8 0 1.789548 1.199391 -0.695203 8 6 0 1.646063 -2.650119 -1.158949 9 6 0 2.183226 -3.760367 -0.522520 10 6 0 2.971876 -3.598206 0.612183 11 6 0 3.232078 -2.325597 1.104639 12 6 0 2.708653 -1.206121 0.466339 13 6 0 -2.958485 -1.618462 1.111465 14 6 0 -4.339219 -1.737179 1.204749 15 6 0 -5.157504 -0.962369 0.392058 16 6 0 -4.592800 -0.072868 -0.514815 17 6 0 -3.212647 0.047092 -0.611271 18 6 0 2.803132 3.182361 1.445652 19 8 0 0.128474 3.613403 -0.253360 20 6 0 -0.430756 0.462418 1.076290 21 7 0 0.067399 1.358738 1.605188 22 6 0 -1.132895 3.406194 -0.815844 23 1 0 -0.415585 -1.519770 0.468440 24 1 0 1.015290 -2.767757 -2.033835 25 1 0 1.985176 -4.752202 -0.911715 26 1 0 3.388415 -4.466723 1.109081 27 1 0 3.849665 -2.199282 1.986271 28 1 0 2.917461 -0.205919 0.824391 29 1 0 -2.318505 -2.228605 1.741694 30 1 0 -4.774181 -2.438104 1.907765 31 1 0 -6.235108 -1.055987 0.463152 32 1 0 -5.229521 0.529110 -1.152830 33 1 0 -2.753988 0.720906 -1.323942 34 1 0 2.478109 3.889435 2.214546 35 1 0 3.540067 3.695687 0.820276 36 1 0 3.321992 2.361072 1.950550 37 1 0 -1.856173 3.045510 -0.068796 38 1 0 -1.107943 2.671214 -1.632472 39 1 0 -1.516978 4.349058 -1.219210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819659 0.000000 3 N 2.710014 1.585789 0.000000 4 C 3.015212 2.632686 1.451491 0.000000 5 C 4.444115 3.954437 2.459000 1.519751 0.000000 6 Al 4.116365 3.183454 3.606171 3.830179 4.944406 7 O 2.583051 1.600389 2.672104 3.317113 4.693604 8 C 1.391455 2.734501 3.246981 3.512340 4.678955 9 C 2.398891 4.041404 4.502216 4.464511 5.540358 10 C 2.765488 4.581650 5.168766 4.918841 6.100561 11 C 2.394414 4.099892 4.845655 4.575044 5.918672 12 C 1.386786 2.820628 3.715165 3.661876 5.132817 13 C 5.190265 5.090126 3.701148 2.518097 1.390862 14 C 6.535528 6.317077 4.829951 3.798402 2.408442 15 C 7.162350 6.604927 5.029823 4.298388 2.778832 16 C 6.639548 5.773594 4.199024 3.798726 2.403298 17 C 5.322993 4.399258 2.831545 2.523481 1.390509 18 C 5.101984 4.659281 5.365333 5.431485 6.620947 19 O 5.319123 3.938545 3.941541 4.333287 5.040991 20 C 3.450430 3.032202 2.355830 1.481045 2.455604 21 N 4.004616 3.543076 3.230389 2.617423 3.517181 22 C 5.676846 4.122915 3.660833 4.106768 4.439978 23 H 2.592266 2.915486 2.140402 1.101215 2.148711 24 H 2.151464 2.824936 3.098356 3.614283 4.561968 25 H 3.382159 4.876813 5.196205 5.167475 6.053235 26 H 3.849337 5.665119 6.203975 5.856613 6.946619 27 H 3.376825 4.963311 5.719237 5.335599 6.658638 28 H 2.140114 2.964548 3.925608 3.882723 5.373686 29 H 4.939657 5.213377 4.042042 2.714099 2.150148 30 H 7.242061 7.215240 5.783913 4.662481 3.389529 31 H 8.233372 7.663300 6.082217 5.382375 3.862827 32 H 7.412012 6.355702 4.830601 4.665191 3.384537 33 H 5.163362 3.918841 2.473895 2.703440 2.135881 34 H 6.027975 5.551870 6.055399 5.970670 7.006389 35 H 5.530850 4.999604 5.909435 6.192914 7.426812 36 H 4.772800 4.737229 5.524327 5.447084 6.727702 37 H 5.844468 4.473004 3.685632 3.761250 3.819971 38 H 5.148267 3.460148 2.949899 3.706988 4.071523 39 H 6.702311 5.075992 4.643938 5.151727 5.344128 6 7 8 9 10 6 Al 0.000000 7 O 1.804800 0.000000 8 C 5.439872 3.879997 0.000000 9 C 6.438747 4.978354 1.387890 0.000000 10 C 6.375744 5.111174 2.406981 1.391336 0.000000 11 C 5.292397 4.212584 2.782910 2.409627 1.389155 12 C 4.012597 2.824964 2.419874 2.788923 2.410940 13 C 6.004104 5.809317 5.236503 5.804727 6.271990 14 C 7.132124 7.056561 6.499548 7.044078 7.567474 15 C 7.353307 7.356417 7.179320 7.908954 8.548854 16 C 6.516587 6.510418 6.780895 7.714418 8.421547 17 C 5.260143 5.133887 5.584081 6.604549 7.282401 18 C 1.936986 3.089139 6.491577 7.242890 6.833684 19 O 1.711167 2.963417 6.508062 7.659435 7.800090 20 C 2.797774 2.934462 4.358595 5.217376 5.318079 21 N 2.099245 2.878018 5.118942 5.933726 5.830381 22 C 2.851348 3.664042 6.672275 7.902044 8.243180 23 H 4.419086 3.689243 2.859454 3.571568 3.976864 24 H 5.855009 4.257896 1.084960 2.152539 3.394008 25 H 7.451070 5.958742 2.143566 1.083712 2.151173 26 H 7.356075 6.157651 3.388185 2.147915 1.083851 27 H 5.619993 4.794306 3.866720 3.392350 2.148399 28 H 3.224013 2.357171 3.394732 3.871353 3.399353 29 H 6.145253 5.879263 4.930436 5.266739 5.580299 30 H 8.006074 7.942881 7.118231 7.487334 7.938877 31 H 8.356140 8.415677 8.202763 8.896829 9.552677 32 H 7.010802 7.065835 7.575037 8.587533 9.349488 33 H 4.770958 4.611722 5.545401 6.715666 7.428918 34 H 2.545300 4.022075 7.405305 8.130065 7.673079 35 H 2.549111 3.404774 6.911862 7.696549 7.318950 36 H 2.555543 3.270764 6.131049 6.699618 6.117745 37 H 3.230384 4.134225 6.774531 7.927330 8.240919 38 H 3.152771 3.382335 6.010438 7.309517 7.809548 39 H 3.713529 4.596531 7.680946 8.940898 9.309287 11 12 13 14 15 11 C 0.000000 12 C 1.390908 0.000000 13 C 6.230823 5.718625 0.000000 14 C 7.594788 7.106319 1.388964 0.000000 15 C 8.529434 7.870283 2.404929 1.389383 0.000000 16 C 8.302176 7.453733 2.775722 2.406478 1.390152 17 C 7.078734 6.147649 2.409666 2.784011 2.410010 18 C 5.535150 4.497416 7.507051 8.676007 9.036624 19 O 6.837268 5.513900 6.226113 7.121453 7.021098 20 C 4.603279 3.607208 3.274250 4.486738 4.984008 21 N 4.882629 3.853790 4.273577 5.400310 5.844556 22 C 7.456183 6.137990 5.682822 6.388865 6.061423 23 H 3.789399 3.139943 2.624798 3.998040 4.775178 24 H 3.867774 3.399568 5.196603 6.342025 6.873701 25 H 3.392471 3.872615 6.193010 7.319000 8.190270 26 H 2.146831 3.392155 6.956705 8.196090 9.264305 27 H 1.083810 2.144405 6.888654 8.239062 9.230415 28 H 2.161146 1.082684 6.050160 7.426226 8.121834 29 H 5.587864 5.286239 1.085835 2.147812 3.388920 30 H 8.047226 7.719346 2.145380 1.083844 2.149906 31 H 9.573454 8.945022 3.387174 2.146715 1.083997 32 H 9.211089 8.285369 3.859624 3.389230 2.148575 33 H 7.142280 6.062919 3.383145 3.866448 3.399259 34 H 6.358222 5.392037 7.817306 8.896878 9.228437 35 H 6.035858 4.984400 8.399771 9.578466 9.875657 36 H 4.763246 3.912023 7.482322 8.720438 9.239913 37 H 7.491063 6.261019 4.935661 5.537288 5.212895 38 H 7.162100 5.831393 5.418028 6.158320 5.805221 39 H 8.514976 7.180323 6.566681 7.133226 6.637837 16 17 18 19 20 16 C 0.000000 17 C 1.388710 0.000000 18 C 8.315032 7.088754 0.000000 19 O 5.995614 4.899976 3.197847 0.000000 20 C 4.487845 3.280133 4.241763 3.465460 0.000000 21 N 5.316142 4.170349 3.291699 2.922575 1.153812 22 C 4.915835 3.956108 4.544971 1.396559 3.569171 23 H 4.528735 3.382956 5.781446 5.212145 2.073350 24 H 6.404727 5.274705 7.120893 6.683991 4.711471 25 H 8.082293 7.081021 8.317663 8.594423 6.081213 26 H 9.254339 8.179741 7.678823 8.818837 6.235669 27 H 9.058272 7.853004 5.509046 7.256067 5.121984 28 H 7.629888 6.301061 3.446662 4.850486 3.423549 29 H 3.861535 3.393337 7.456364 6.640558 3.353799 30 H 3.390595 3.867833 9.445573 8.082526 5.288641 31 H 2.149446 3.392114 10.030886 7.925388 6.030920 32 H 1.083907 2.143224 8.849597 6.247402 5.291651 33 H 2.160091 1.082725 6.679146 4.221525 3.350423 34 H 8.552603 7.425197 1.093979 3.418703 4.636979 35 H 9.062450 7.807735 1.094382 3.577489 5.127086 36 H 8.639793 7.390463 1.094831 4.077267 4.295618 37 H 4.172810 3.335388 4.901163 2.072532 3.164711 38 H 4.574207 3.515487 5.003262 2.078076 3.560162 39 H 5.432337 4.663883 5.208264 2.044888 4.642754 21 22 23 24 25 21 N 0.000000 22 C 3.390306 0.000000 23 H 3.132296 5.140918 0.000000 24 H 5.582916 6.649502 3.141060 0.000000 25 H 6.881588 8.734471 4.256418 2.477469 0.000000 26 H 6.723932 9.280646 4.854417 4.289071 2.476730 27 H 5.206752 8.006192 4.577980 4.951576 4.288594 28 H 3.343748 5.669490 3.600291 4.283775 4.954988 29 H 4.310477 6.300606 2.396816 5.065520 5.650734 30 H 6.160232 7.404919 4.681063 7.011623 7.680717 31 H 6.845198 6.897787 5.837977 7.857059 9.117310 32 H 6.029288 5.017322 5.477263 7.116401 8.944397 33 H 4.116656 3.177559 3.701539 5.184802 7.251518 34 H 3.547854 4.738790 6.378232 8.031612 9.202955 35 H 4.258737 4.959563 6.555300 7.503103 8.762665 36 H 3.422911 5.347077 5.588118 6.892103 7.783206 37 H 3.057376 1.100593 4.817229 6.775009 8.733314 38 H 3.685983 1.098954 4.738939 5.852489 8.074279 39 H 4.407889 1.095088 6.205189 7.597701 9.756668 26 27 28 29 30 26 H 0.000000 27 H 2.474570 0.000000 28 H 4.296195 2.488466 0.000000 29 H 6.162654 6.173087 5.687534 0.000000 30 H 8.448737 8.627509 8.081937 2.470185 0.000000 31 H 10.230471 10.263024 9.199056 4.283630 2.476179 32 H 10.214862 9.986476 8.415640 4.945430 4.287066 33 H 8.400012 7.943125 6.135118 4.276375 4.950197 34 H 8.477976 6.245459 4.347124 7.788551 9.629516 35 H 8.168925 6.017147 3.950973 8.382668 10.389069 36 H 6.879772 4.590920 2.832194 7.274886 9.411797 37 H 9.237247 8.017963 5.844412 5.595348 6.518557 38 H 8.870372 7.835491 5.524306 6.071136 7.216628 39 H 10.353831 9.052995 6.677453 7.257759 8.151866 31 32 33 34 35 31 H 0.000000 32 H 2.476920 0.000000 33 H 4.297587 2.488841 0.000000 34 H 10.170778 9.057514 7.066492 0.000000 35 H 10.874741 9.530270 7.284375 1.763315 0.000000 36 H 10.258011 9.279840 7.094362 1.765708 1.762463 37 H 6.023315 4.345904 2.790206 4.971102 5.507502 38 H 6.676188 4.669697 2.570672 5.398461 5.354392 39 H 7.369234 5.327231 3.834665 5.287972 5.491821 36 37 38 39 36 H 0.000000 37 H 5.599964 0.000000 38 H 5.706011 1.773422 0.000000 39 H 6.116788 1.771368 1.775741 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882965 0.2196320 0.1472884 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.5337113901 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.5026551032 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46520986 A.U. after 6 cycles Convg = 0.3371D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14777071D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012914 0.000006885 -0.000007426 2 16 -0.000004875 0.000018376 0.000025557 3 7 -0.000004206 -0.000037557 -0.000022987 4 6 -0.000015009 -0.000024790 -0.000021010 5 6 -0.000014563 -0.000030425 -0.000020500 6 13 -0.000091027 -0.000018741 0.000121285 7 8 -0.000041793 0.000001552 0.000058580 8 6 -0.000114086 -0.000009049 0.000088327 9 6 -0.000071387 -0.000000783 0.000059018 10 6 0.000115775 0.000018365 -0.000061557 11 6 0.000243040 0.000033350 -0.000157798 12 6 0.000192008 0.000025806 -0.000126132 13 6 -0.000007784 0.000012023 0.000027257 14 6 -0.000007565 0.000035686 0.000061733 15 6 -0.000013422 0.000014682 0.000047382 16 6 -0.000019576 -0.000031027 -0.000002821 17 6 -0.000019485 -0.000052071 -0.000035141 18 6 -0.000093820 -0.000088064 0.000186796 19 8 0.000055172 0.000049246 -0.000041565 20 6 -0.000060985 -0.000005501 -0.000028138 21 7 -0.000143195 0.000031364 -0.000016435 22 6 0.000070864 0.000052558 -0.000150747 23 1 -0.000000529 -0.000001284 -0.000000364 24 1 -0.000022583 -0.000002151 0.000014537 25 1 -0.000015153 -0.000001738 0.000010820 26 1 0.000012814 0.000002230 -0.000007084 27 1 0.000032854 0.000004275 -0.000020759 28 1 0.000023265 0.000003752 -0.000016496 29 1 -0.000000268 0.000002629 0.000003418 30 1 -0.000000273 0.000005919 0.000008498 31 1 -0.000001077 0.000002877 0.000006364 32 1 -0.000002041 -0.000003941 -0.000001057 33 1 -0.000002151 -0.000006536 -0.000005185 34 1 -0.000010401 -0.000006588 0.000012843 35 1 -0.000004894 -0.000012295 0.000025150 36 1 -0.000018715 -0.000005206 0.000016496 37 1 0.000010855 0.000028244 -0.000031722 38 1 0.000005162 0.000012363 0.000019349 39 1 0.000026143 -0.000024436 -0.000018483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243040 RMS 0.000055455 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000262 Magnitude of corrector gradient = 0.0005968995 Magnitude of analytic gradient = 0.0005998343 Magnitude of difference = 0.0000530369 Angle between gradients (degrees)= 5.0724 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000237836 Current lowest Hessian eigenvalue = 0.0000042745 Pt 39 Step number 6 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.915173 -1.380330 -0.657595 2 16 0 1.094864 0.005924 -1.504091 3 7 0 -0.450029 -0.170561 -1.192824 4 6 0 -0.883981 -0.582503 0.129603 5 6 0 -2.395015 -0.726314 0.205332 6 13 0 1.302057 2.551211 0.396680 7 8 0 1.789559 1.199390 -0.695210 8 6 0 1.646055 -2.650123 -1.158955 9 6 0 2.183214 -3.760371 -0.522521 10 6 0 2.971865 -3.598207 0.612191 11 6 0 3.232071 -2.325594 1.104650 12 6 0 2.708651 -1.206118 0.466346 13 6 0 -2.958482 -1.618457 1.111470 14 6 0 -4.339216 -1.737172 1.204754 15 6 0 -5.157499 -0.962365 0.392059 16 6 0 -4.592793 -0.072865 -0.514818 17 6 0 -3.212640 0.047095 -0.611272 18 6 0 2.803123 3.182351 1.445676 19 8 0 0.128472 3.613393 -0.253380 20 6 0 -0.430746 0.462416 1.076290 21 7 0 0.067414 1.358737 1.605187 22 6 0 -1.132910 3.406177 -0.815833 23 1 0 -0.415580 -1.519771 0.468432 24 1 0 1.015287 -2.767763 -2.033850 25 1 0 1.985163 -4.752207 -0.911722 26 1 0 3.388398 -4.466723 1.109095 27 1 0 3.849651 -2.199279 1.986292 28 1 0 2.917458 -0.205913 0.824395 29 1 0 -2.318503 -2.228600 1.741700 30 1 0 -4.774180 -2.438094 1.907772 31 1 0 -6.235104 -1.055982 0.463151 32 1 0 -5.229513 0.529111 -1.152835 33 1 0 -2.753972 0.720911 -1.323937 34 1 0 2.478105 3.889456 2.214541 35 1 0 3.540076 3.695643 0.820300 36 1 0 3.321957 2.361070 1.950600 37 1 0 -1.855907 3.044592 -0.069094 38 1 0 -1.107856 2.671979 -1.633023 39 1 0 -1.517405 4.349136 -1.218271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819660 0.000000 3 N 2.710016 1.585789 0.000000 4 C 3.015206 2.632685 1.451491 0.000000 5 C 4.444109 3.954435 2.458999 1.519750 0.000000 6 Al 4.116360 3.183448 3.606157 3.830177 4.944403 7 O 2.583050 1.600390 2.672104 3.317119 4.693610 8 C 1.391460 2.734505 3.246990 3.512337 4.678949 9 C 2.398893 4.041406 4.502222 4.464503 5.540347 10 C 2.765490 4.581653 5.168771 4.918831 6.100549 11 C 2.394421 4.099897 4.845659 4.575037 5.918662 12 C 1.386795 2.820633 3.715169 3.661870 5.132811 13 C 5.190261 5.090126 3.701150 2.518098 1.390863 14 C 6.535524 6.317077 4.829952 3.798403 2.408443 15 C 7.162343 6.604923 5.029819 4.298387 2.778831 16 C 6.639539 5.773588 4.199016 3.798724 2.403298 17 C 5.322983 4.399251 2.831536 2.523478 1.390509 18 C 5.101986 4.659287 5.365323 5.431474 6.620933 19 O 5.319113 3.938531 3.941513 4.333277 5.040978 20 C 3.450421 3.032200 2.355824 1.481045 2.455605 21 N 4.004607 3.543072 3.230381 2.617425 3.517185 22 C 5.676839 4.122911 3.660807 4.106749 4.439952 23 H 2.592255 2.915481 2.140403 1.101215 2.148711 24 H 2.151476 2.824946 3.098376 3.614292 4.561974 25 H 3.382164 4.876817 5.196215 5.167472 6.053229 26 H 3.849339 5.665122 6.203979 5.856602 6.946604 27 H 3.376836 4.963319 5.719241 5.335591 6.658626 28 H 2.140123 2.964552 3.925607 3.882717 5.373679 29 H 4.939654 5.213379 4.042047 2.714100 2.150149 30 H 7.242059 7.215242 5.783917 4.662484 3.389531 31 H 8.233364 7.663297 6.082213 5.382374 3.862827 32 H 7.412002 6.355695 4.830592 4.665189 3.384537 33 H 5.163346 3.918827 2.473877 2.703431 2.135878 34 H 6.027993 5.551882 6.055398 5.970679 7.006394 35 H 5.530821 4.999588 5.909411 6.192889 7.426789 36 H 4.772818 4.737250 5.524323 5.447069 6.727679 37 H 5.843570 4.472111 3.684627 3.760312 3.819121 38 H 5.148920 3.460701 2.950686 3.707915 4.072435 39 H 6.702517 5.076331 4.644094 5.151608 5.343879 6 7 8 9 10 6 Al 0.000000 7 O 1.804800 0.000000 8 C 5.439872 3.880000 0.000000 9 C 6.438745 4.978355 1.387890 0.000000 10 C 6.375739 5.111172 2.406988 1.391345 0.000000 11 C 5.292391 4.212582 2.782925 2.409642 1.389161 12 C 4.012590 2.824962 2.419889 2.788934 2.410943 13 C 6.004102 5.809325 5.236499 5.804718 6.271977 14 C 7.132123 7.056568 6.499544 7.044069 7.567463 15 C 7.353305 7.356423 7.179312 7.908941 8.548841 16 C 6.516584 6.510423 6.780885 7.714404 8.421534 17 C 5.260138 5.133890 5.584072 6.604537 7.282389 18 C 1.936990 3.089148 6.491583 7.242891 6.833677 19 O 1.711173 2.963416 6.508053 7.659426 7.800082 20 C 2.797774 2.934468 4.358592 5.217367 5.318065 21 N 2.099244 2.878021 5.118940 5.933719 5.830366 22 C 2.851354 3.664053 6.672267 7.902033 8.243169 23 H 4.419085 3.689246 2.859444 3.571555 3.976851 24 H 5.855015 4.257906 1.084966 2.152543 3.394020 25 H 7.451071 5.958745 2.143566 1.083716 2.151187 26 H 7.356069 6.157649 3.388191 2.147923 1.083851 27 H 5.619987 4.794307 3.866739 3.392369 2.148410 28 H 3.224002 2.357166 3.394747 3.871366 3.399361 29 H 6.145252 5.879270 4.930436 5.266732 5.580287 30 H 8.006074 7.942889 7.118230 7.487327 7.938867 31 H 8.356138 8.415683 8.202754 8.896816 9.552664 32 H 7.010798 7.065839 7.575026 8.587519 9.349475 33 H 4.770942 4.611715 5.545388 6.715650 7.428902 34 H 2.545311 4.022089 7.405327 8.130088 7.673097 35 H 2.549099 3.404755 6.911838 7.696518 7.318908 36 H 2.555546 3.270788 6.131071 6.699635 6.117752 37 H 3.230032 4.133548 6.773575 7.926388 8.240043 38 H 3.153088 3.382755 6.011118 7.310232 7.810272 39 H 3.713484 4.596793 7.681187 8.941071 9.309371 11 12 13 14 15 11 C 0.000000 12 C 1.390909 0.000000 13 C 6.230813 5.718619 0.000000 14 C 7.594778 7.106314 1.388965 0.000000 15 C 8.529423 7.870276 2.404929 1.389384 0.000000 16 C 8.302166 7.453726 2.775723 2.406480 1.390153 17 C 7.078724 6.147640 2.409668 2.784014 2.410012 18 C 5.535138 4.497407 7.507033 8.675987 9.036607 19 O 6.837261 5.513893 6.226103 7.121443 7.021085 20 C 4.603264 3.607194 3.274251 4.486739 4.984010 21 N 4.882611 3.853774 4.273580 5.400314 5.844562 22 C 7.456173 6.137983 5.682795 6.388836 6.061392 23 H 3.789390 3.139936 2.624803 3.998044 4.775179 24 H 3.867794 3.399588 5.196612 6.342033 6.873702 25 H 3.392490 3.872629 6.193005 7.318994 8.190260 26 H 2.146833 3.392157 6.956688 8.196073 9.264287 27 H 1.083814 2.144408 6.888639 8.239047 9.230400 28 H 2.161151 1.082687 6.050154 7.426221 8.121826 29 H 5.587854 5.286234 1.085835 2.147812 3.388921 30 H 8.047218 7.719342 2.145382 1.083845 2.149907 31 H 9.573444 8.945015 3.387174 2.146715 1.083997 32 H 9.211080 8.285361 3.859625 3.389232 2.148577 33 H 7.142264 6.062903 3.383146 3.866452 3.399265 34 H 6.358236 5.392051 7.817311 8.896881 9.228437 35 H 6.035811 4.984356 8.399744 9.578441 9.875638 36 H 4.763248 3.912031 7.482292 8.720404 9.239883 37 H 7.490267 6.260225 4.934920 5.536676 5.212377 38 H 7.162790 5.832042 5.418939 6.159163 5.805947 39 H 8.515016 7.180413 6.566321 7.132799 6.637431 16 17 18 19 20 16 C 0.000000 17 C 1.388711 0.000000 18 C 8.315019 7.088742 0.000000 19 O 5.995598 4.899959 3.197866 0.000000 20 C 4.487848 3.280135 4.241745 3.465459 0.000000 21 N 5.316149 4.170353 3.291673 2.922580 1.153814 22 C 4.915806 3.956078 4.544983 1.396559 3.569158 23 H 4.528734 3.382954 5.781435 5.212137 2.073351 24 H 6.404725 5.274706 7.120907 6.683987 4.711480 25 H 8.082281 7.081011 8.317667 8.594415 6.081209 26 H 9.254323 8.179726 7.678813 8.818828 6.235652 27 H 9.058259 7.852992 5.509031 7.256064 5.121965 28 H 7.629880 6.301052 3.446649 4.850478 3.423534 29 H 3.861536 3.393338 7.456344 6.640551 3.353798 30 H 3.390597 3.867837 9.445552 8.082517 5.288643 31 H 2.149447 3.392116 10.030870 7.925375 6.030923 32 H 1.083907 2.143224 8.849586 6.247385 5.291655 33 H 2.160097 1.082726 6.679127 4.221496 3.350416 34 H 8.552602 7.425196 1.093978 3.418716 4.636986 35 H 9.062437 7.807718 1.094378 3.577512 5.127057 36 H 8.639768 7.390441 1.094824 4.077277 4.295589 37 H 4.172261 3.334617 4.901027 2.072500 3.163956 38 H 4.574860 3.516263 5.003461 2.078024 3.561042 39 H 5.432031 4.663671 5.208163 2.044809 4.642459 21 22 23 24 25 21 N 0.000000 22 C 3.390299 0.000000 23 H 3.132299 5.140901 0.000000 24 H 5.582926 6.649501 3.141064 0.000000 25 H 6.881586 8.734461 4.256411 2.477468 0.000000 26 H 6.723915 9.280632 4.854402 4.289082 2.476746 27 H 5.206730 8.006182 4.577972 4.951600 4.288618 28 H 3.343728 5.669482 3.600288 4.283796 4.955004 29 H 4.310478 6.300581 2.396824 5.065533 5.650732 30 H 6.160237 7.404890 4.681070 7.011633 7.680715 31 H 6.845206 6.897757 5.837978 7.857059 9.117298 32 H 6.029295 5.017294 5.477260 7.116397 8.944384 33 H 4.116650 3.177525 3.701530 5.184798 7.251506 34 H 3.547856 4.738793 6.378247 8.031640 9.202980 35 H 4.258704 4.959588 6.555270 7.503090 8.762638 36 H 3.422869 5.347078 5.588106 6.892134 7.783226 37 H 3.056876 1.100495 4.816315 6.774031 8.732349 38 H 3.686715 1.098851 4.739845 5.853136 8.074997 39 H 4.407499 1.094972 6.205083 7.598023 9.756864 26 27 28 29 30 26 H 0.000000 27 H 2.474578 0.000000 28 H 4.296201 2.488473 0.000000 29 H 6.162637 6.173071 5.687530 0.000000 30 H 8.448722 8.627495 8.081933 2.470186 0.000000 31 H 10.230453 10.263010 9.199049 4.283630 2.476179 32 H 10.214846 9.986464 8.415631 4.945431 4.287068 33 H 8.399994 7.943108 6.135100 4.276375 4.950203 34 H 8.477994 6.245472 4.347135 7.788558 9.629519 35 H 8.168882 6.017098 3.950924 8.382635 10.389041 36 H 6.879775 4.590916 2.832200 7.274854 9.411761 37 H 9.236380 8.017243 5.843725 5.594598 6.517988 38 H 8.871109 7.836165 5.524882 6.072075 7.217480 39 H 10.353884 9.052969 6.677497 7.257396 8.151394 31 32 33 34 35 31 H 0.000000 32 H 2.476922 0.000000 33 H 4.297594 2.488849 0.000000 34 H 10.170778 9.057512 7.066480 0.000000 35 H 10.874724 9.530261 7.284354 1.763307 0.000000 36 H 10.257980 9.279818 7.094338 1.765705 1.762452 37 H 6.022902 4.345498 2.789381 4.971161 5.507406 38 H 6.676849 4.670174 2.571361 5.398622 5.354433 39 H 7.368797 5.326971 3.834616 5.287684 5.491897 36 37 38 39 36 H 0.000000 37 H 5.599700 0.000000 38 H 5.706335 1.773216 0.000000 39 H 6.116663 1.771165 1.775558 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882970 0.2196323 0.1472889 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.5350815018 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.5040252215 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46520976 A.U. after 6 cycles Convg = 0.3899D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14778894D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015481 0.000005049 -0.000004503 2 16 -0.000004502 0.000019738 0.000026576 3 7 -0.000004414 -0.000035045 -0.000022774 4 6 -0.000014558 -0.000024561 -0.000021077 5 6 -0.000014803 -0.000030811 -0.000019706 6 13 -0.000093373 -0.000017130 0.000120776 7 8 -0.000041226 0.000001109 0.000058337 8 6 -0.000114021 -0.000006100 0.000088286 9 6 -0.000067670 -0.000000776 0.000063575 10 6 0.000112865 0.000020505 -0.000064910 11 6 0.000242035 0.000030517 -0.000158656 12 6 0.000188381 0.000025410 -0.000131026 13 6 -0.000007963 0.000012398 0.000026823 14 6 -0.000007291 0.000035765 0.000061313 15 6 -0.000012964 0.000015183 0.000046709 16 6 -0.000019505 -0.000031219 -0.000002192 17 6 -0.000019730 -0.000051916 -0.000034780 18 6 -0.000096996 -0.000085963 0.000183599 19 8 0.000059661 0.000046152 -0.000037947 20 6 -0.000059240 -0.000002434 -0.000026045 21 7 -0.000145067 0.000027981 -0.000018157 22 6 0.000114647 0.000050608 -0.000127082 23 1 -0.000000598 -0.000001170 -0.000000304 24 1 -0.000020580 -0.000001157 0.000017719 25 1 -0.000014293 0.000000057 0.000012477 26 1 0.000012801 0.000002066 -0.000007385 27 1 0.000031468 0.000003471 -0.000023367 28 1 0.000022793 0.000001706 -0.000017252 29 1 -0.000000211 0.000002705 0.000003390 30 1 -0.000000063 0.000006219 0.000008211 31 1 -0.000000954 0.000003000 0.000006307 32 1 -0.000002111 -0.000004006 -0.000001000 33 1 -0.000002146 -0.000006772 -0.000005580 34 1 -0.000011353 -0.000006602 0.000013563 35 1 -0.000002382 -0.000010802 0.000023585 36 1 -0.000017189 -0.000008618 0.000018582 37 1 -0.000026164 0.000009614 0.000018776 38 1 0.000015789 -0.000036123 -0.000028098 39 1 0.000005446 0.000041951 -0.000046764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242035 RMS 0.000055683 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000112 Magnitude of corrector gradient = 0.0005936280 Magnitude of analytic gradient = 0.0006023047 Magnitude of difference = 0.0000816502 Angle between gradients (degrees)= 7.7854 Pt 39 Step number 7 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16785 NET REACTION COORDINATE UP TO THIS POINT = 6.63646 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 7 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.915763 -1.380072 -0.657798 2 16 0 1.094800 0.006216 -1.503687 3 7 0 -0.450168 -0.171854 -1.193630 4 6 0 -0.884576 -0.583481 0.128755 5 6 0 -2.395611 -0.727529 0.204521 6 13 0 1.300419 2.550927 0.398842 7 8 0 1.788275 1.199459 -0.693445 8 6 0 1.641525 -2.650360 -1.155329 9 6 0 2.180469 -3.760346 -0.520002 10 6 0 2.976419 -3.597409 0.609592 11 6 0 3.241724 -2.324347 1.098195 12 6 0 2.716219 -1.205121 0.461112 13 6 0 -2.958794 -1.617960 1.112536 14 6 0 -4.339501 -1.735740 1.207210 15 6 0 -5.158029 -0.961767 0.393957 16 6 0 -4.593596 -0.074117 -0.514905 17 6 0 -3.213449 0.045010 -0.612677 18 6 0 2.799151 3.178919 1.453117 19 8 0 0.130178 3.614805 -0.254531 20 6 0 -0.433152 0.462292 1.075212 21 7 0 0.062465 1.359719 1.604591 22 6 0 -1.129385 3.408156 -0.821445 23 1 0 -0.415876 -1.520320 0.468330 24 1 0 1.005027 -2.768454 -2.026068 25 1 0 1.978232 -4.752599 -0.906066 26 1 0 3.394508 -4.465721 1.105549 27 1 0 3.865039 -2.197475 1.975773 28 1 0 2.928498 -0.204627 0.816327 29 1 0 -2.318605 -2.227323 1.743310 30 1 0 -4.774265 -2.435246 1.911766 31 1 0 -6.235627 -1.054584 0.466195 32 1 0 -5.230536 0.527225 -1.153302 33 1 0 -2.754995 0.717780 -1.326485 34 1 0 2.472564 3.886393 2.220989 35 1 0 3.539709 3.690866 0.830897 36 1 0 3.314148 2.356336 1.959909 37 1 0 -1.857622 3.057061 -0.074527 38 1 0 -1.103729 2.666075 -1.631678 39 1 0 -1.507495 4.349212 -1.234914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819698 0.000000 3 N 2.710081 1.585802 0.000000 4 C 3.015812 2.632591 1.451500 0.000000 5 C 4.444924 3.954658 2.459339 1.519775 0.000000 6 Al 4.116782 3.183936 3.607500 3.830361 4.944358 7 O 2.582926 1.600384 2.672323 3.316477 4.693029 8 C 1.391536 2.734530 3.243399 3.507427 4.673856 9 C 2.398908 4.041447 4.500144 4.461821 5.537455 10 C 2.765475 4.581762 5.169868 4.921610 6.104015 11 C 2.394439 4.100073 4.849305 4.582224 5.926890 12 C 1.386830 2.820774 3.719115 3.669144 5.140499 13 C 5.191530 5.090598 3.701734 2.518006 1.390875 14 C 6.537055 6.317832 4.830807 3.798326 2.408441 15 C 7.163778 6.605749 5.030742 4.298353 2.778797 16 C 6.640609 5.774252 4.199788 3.798760 2.403260 17 C 5.323693 4.399592 2.832006 2.523564 1.390499 18 C 5.101053 4.659780 5.365727 5.429496 6.618526 19 O 5.319750 3.938630 3.944298 4.336155 5.044423 20 C 3.451816 3.032055 2.355860 1.480947 2.454592 21 N 4.007440 3.543879 3.230875 2.617442 3.515528 22 C 5.676869 4.121365 3.662831 4.110472 4.445203 23 H 2.593140 2.915699 2.140479 1.101207 2.148828 24 H 2.151558 2.824842 3.090773 3.603882 4.550300 25 H 3.382229 4.876876 5.192595 5.162176 6.046907 26 H 3.849326 5.665244 6.205244 5.859733 6.950641 27 H 3.376910 4.963579 5.724445 5.345586 6.670368 28 H 2.140175 2.964687 3.931461 3.893047 5.384595 29 H 4.940954 5.213733 4.042479 2.713935 2.150159 30 H 7.243793 7.216092 5.784829 4.662386 3.389540 31 H 8.234954 7.664261 6.083237 5.382338 3.862792 32 H 7.413022 6.356421 4.831383 4.665266 3.384507 33 H 5.163730 3.919011 2.474132 2.703604 2.135897 34 H 6.027695 5.552227 6.055688 5.968886 7.003824 35 H 5.528818 5.000451 5.910874 6.191716 7.425805 36 H 4.771647 4.737622 5.523280 5.442878 6.722570 37 H 5.853785 4.479615 3.695837 3.773816 3.832808 38 H 5.141700 3.453225 2.944973 3.702265 4.069046 39 H 6.698989 5.070088 4.643240 5.155491 5.351077 6 7 8 9 10 6 Al 0.000000 7 O 1.804871 0.000000 8 C 5.439226 3.880203 0.000000 9 C 6.438239 4.978309 1.387865 0.000000 10 C 6.376161 5.110727 2.407030 1.391426 0.000000 11 C 5.293965 4.211852 2.783036 2.409754 1.389174 12 C 4.014506 2.824196 2.420034 2.789048 2.410974 13 C 6.002489 5.808105 5.231825 5.802329 6.276777 14 C 7.130055 7.055319 6.495444 7.042180 7.572691 15 C 7.351912 7.355575 7.175345 7.907017 8.553500 16 C 6.516533 6.510157 6.776717 7.712085 8.425153 17 C 5.260969 5.133860 5.579449 6.601793 7.285302 18 C 1.937025 3.089962 6.490346 7.240813 6.830928 19 O 1.711198 2.962402 6.507526 7.659439 7.801527 20 C 2.797346 2.933650 4.355249 5.215974 5.321949 21 N 2.098891 2.878381 5.117745 5.934214 5.835603 22 C 2.850945 3.661620 6.670460 7.901482 8.245207 23 H 4.418773 3.688523 2.854147 3.568686 3.980191 24 H 5.853482 4.258367 1.085017 2.152614 3.394150 25 H 7.450081 5.958883 2.143575 1.083749 2.151293 26 H 7.356494 6.157161 3.388224 2.147990 1.083854 27 H 5.622394 4.793416 3.866900 3.392526 2.148467 28 H 3.227695 2.356052 3.394898 3.871492 3.399412 29 H 6.143013 5.877676 4.925819 5.264447 5.585672 30 H 8.003291 7.941356 7.114472 7.485834 7.944771 31 H 8.354415 8.414777 8.199107 8.895190 9.557631 32 H 7.011269 7.065909 7.571147 8.585297 9.352781 33 H 4.773213 4.612381 5.541033 6.712885 7.430906 34 H 2.545116 4.022660 7.404005 8.128405 7.671881 35 H 2.549618 3.405621 6.910813 7.693700 7.313359 36 H 2.555366 3.272146 6.129386 6.696938 6.114286 37 H 3.233184 4.138395 6.781358 7.936098 8.253359 38 H 3.148999 3.375637 6.002316 7.302100 7.803981 39 H 3.713134 4.590885 7.675719 8.937399 9.308945 11 12 13 14 15 11 C 0.000000 12 C 1.390935 0.000000 13 C 6.240642 5.727177 0.000000 14 C 7.604823 7.114872 1.388952 0.000000 15 C 8.538644 7.878294 2.404908 1.389389 0.000000 16 C 8.310106 7.460909 2.775715 2.406499 1.390158 17 C 7.085915 6.154414 2.409705 2.784072 2.410043 18 C 5.532430 4.495638 7.501998 8.670335 9.032376 19 O 6.839965 5.516469 6.228358 7.123415 7.023580 20 C 4.612006 3.616064 3.272263 4.484232 4.981618 21 N 4.892491 3.863723 4.270444 5.396025 5.840248 22 C 7.460108 6.141331 5.687606 6.393744 6.066582 23 H 3.797529 3.147923 2.625065 3.998398 4.775514 24 H 3.867953 3.399742 5.185205 6.331237 6.863228 25 H 3.392621 3.872777 6.186674 7.313079 8.184539 26 H 2.146830 3.392181 6.962344 8.202319 9.269841 27 H 1.083864 2.144471 6.902587 8.253385 9.243640 28 H 2.161197 1.082694 6.061802 7.437802 8.132870 29 H 5.598468 5.295128 1.085837 2.147808 3.388911 30 H 8.057933 7.728193 2.145381 1.083848 2.149920 31 H 9.582897 8.953113 3.387150 2.146712 1.083997 32 H 9.218454 8.292060 3.859618 3.389243 2.148573 33 H 7.148025 6.068544 3.383200 3.866528 3.399320 34 H 6.358111 5.392592 7.811928 8.890465 9.223267 35 H 6.028518 4.978510 8.396040 9.574530 9.873630 36 H 4.759894 3.909972 7.474146 8.711486 9.232540 37 H 7.505875 6.274801 4.947475 5.547388 5.221412 38 H 7.158176 5.827343 5.415250 6.156743 5.805324 39 H 8.516741 7.181008 6.574491 7.142190 6.647264 16 17 18 19 20 16 C 0.000000 17 C 1.388725 0.000000 18 C 8.313126 7.088035 0.000000 19 O 5.999164 4.904237 3.198355 0.000000 20 C 4.486145 3.279198 4.239181 3.467549 0.000000 21 N 5.312913 4.168495 3.289663 2.923411 1.153800 22 C 4.921479 3.962027 4.545280 1.396636 3.572137 23 H 4.528973 3.383083 5.778326 5.214423 2.073488 24 H 6.394344 5.263914 7.120032 6.682043 4.703617 25 H 8.076516 7.075074 8.315566 8.593791 6.077443 26 H 9.258610 8.183159 7.675662 8.820463 6.239969 27 H 9.069764 7.863447 5.505897 7.259893 5.134181 28 H 7.640098 6.310933 3.445377 4.854420 3.436930 29 H 3.861530 3.393364 7.450040 6.642166 3.351913 30 H 3.390620 3.867898 9.438530 8.083905 5.285907 31 H 2.149451 3.392143 10.026155 7.927554 6.028311 32 H 1.083907 2.143233 8.848772 6.251255 5.290121 33 H 2.160143 1.082738 6.680713 4.226826 3.350280 34 H 8.549934 7.424058 1.093986 3.418879 4.634702 35 H 9.062942 7.809053 1.094383 3.578945 5.125135 36 H 8.635057 7.387147 1.094853 4.077395 4.290961 37 H 4.181358 3.346688 4.902457 2.072397 3.175506 38 H 4.575479 3.515574 5.001144 2.078256 3.554376 39 H 5.441348 4.671575 5.209826 2.045110 4.647477 21 22 23 24 25 21 N 0.000000 22 C 3.391497 0.000000 23 H 3.132814 5.144171 0.000000 24 H 5.577806 6.645099 3.130308 0.000000 25 H 6.879970 8.732832 4.250687 2.477572 0.000000 26 H 6.729584 9.283149 4.858031 4.289214 2.476839 27 H 5.220246 8.011978 4.588807 4.951809 4.288787 28 H 3.358970 5.674585 3.610676 4.283941 4.955168 29 H 4.307622 6.304827 2.397041 5.054459 5.644379 30 H 6.155491 7.409518 4.681469 7.001270 7.675058 31 H 6.840378 6.902737 5.838358 7.847025 9.111854 32 H 6.026183 5.022881 5.477507 7.106720 8.938903 33 H 4.115990 3.183677 3.701612 5.175037 7.246049 34 H 3.545787 4.739109 6.375535 8.029828 9.200816 35 H 4.257238 4.960907 6.552447 7.503977 8.760557 36 H 3.419493 5.346703 5.582682 6.890828 7.780452 37 H 3.063845 1.100675 4.829673 6.777897 8.740481 38 H 3.679676 1.099009 4.733823 5.842645 8.066084 39 H 4.411874 1.095221 6.208388 7.589457 9.751994 26 27 28 29 30 26 H 0.000000 27 H 2.474596 0.000000 28 H 4.296247 2.488547 0.000000 29 H 6.169021 6.188083 5.699358 0.000000 30 H 8.455866 8.642812 8.093714 2.470198 0.000000 31 H 10.236412 10.276599 9.210114 4.283621 2.476183 32 H 10.218772 9.997228 8.425252 4.945426 4.287080 33 H 8.402373 7.951633 6.143661 4.276414 4.950283 34 H 8.476556 6.246004 4.349414 7.782095 9.621605 35 H 8.162502 6.007424 3.943179 8.377189 10.383626 36 H 6.875816 4.587039 2.831084 7.265311 9.401276 37 H 9.250389 8.035093 5.859964 5.607294 6.528216 38 H 8.865047 7.833037 5.522003 6.067274 7.214729 39 H 10.354248 9.057137 6.680050 7.264884 8.161020 31 32 33 34 35 31 H 0.000000 32 H 2.476913 0.000000 33 H 4.297648 2.488897 0.000000 34 H 10.164898 9.055805 7.067677 0.000000 35 H 10.872419 9.532201 7.288130 1.763345 0.000000 36 H 10.250061 9.276278 7.093641 1.765644 1.762531 37 H 6.030334 4.352053 2.800877 4.970684 5.509327 38 H 6.676882 4.672693 2.572095 5.396489 5.354997 39 H 7.379025 5.336223 3.840825 5.291345 5.493201 36 37 38 39 36 H 0.000000 37 H 5.601531 0.000000 38 H 5.702023 1.773681 0.000000 39 H 6.117735 1.771649 1.775781 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2883208 0.2195117 0.1472493 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.3643785850 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.3333433706 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46523968 A.U. after 9 cycles Convg = 0.6620D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14740295D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 114 vectors produced by pass 0 Test12= 3.68D-10 1.00D-07 XBig12= 1.39D-01 7.79D-02. AX will form 114 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 1 Test12= 3.68D-10 1.00D-07 XBig12= 6.60D-02 6.77D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 2 Test12= 3.68D-10 1.00D-07 XBig12= 1.54D-03 6.68D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 3 Test12= 3.68D-10 1.00D-07 XBig12= 1.69D-05 4.37D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 4 Test12= 3.68D-10 1.00D-07 XBig12= 1.50D-07 3.07D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 70 vectors produced by pass 5 Test12= 3.68D-10 1.00D-07 XBig12= 1.12D-09 2.66D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 6 vectors produced by pass 6 Test12= 3.68D-10 1.00D-07 XBig12= 7.93D-12 2.60D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 646 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025391 0.000011846 0.000023792 2 16 0.000007755 0.000013683 0.000002340 3 7 0.000040289 0.000003204 -0.000003320 4 6 -0.000063589 -0.000017870 -0.000016910 5 6 -0.000011432 -0.000022798 0.000000190 6 13 -0.000073590 0.000009972 0.000111306 7 8 -0.000112621 -0.000040660 0.000070474 8 6 -0.000114202 0.000013711 0.000094045 9 6 -0.000042540 0.000006082 0.000101915 10 6 0.000097042 0.000028062 -0.000077907 11 6 0.000240800 -0.000001412 -0.000145744 12 6 0.000123233 0.000035997 -0.000183286 13 6 -0.000007342 0.000005988 0.000020066 14 6 0.000012371 0.000028752 0.000046840 15 6 -0.000007048 0.000014825 0.000031341 16 6 0.000036345 -0.000031337 0.000005033 17 6 -0.000028894 -0.000046895 -0.000021542 18 6 -0.000093401 -0.000094841 0.000152555 19 8 0.000040896 0.000045869 -0.000034832 20 6 -0.000057696 0.000018158 -0.000031814 21 7 -0.000125452 -0.000005902 -0.000042323 22 6 0.000017782 0.000047287 -0.000133948 23 1 0.000001819 0.000000430 0.000000315 24 1 -0.000008999 0.000003006 0.000037185 25 1 -0.000009628 0.000014762 0.000022766 26 1 0.000014132 -0.000004997 -0.000005999 27 1 0.000019041 -0.000004520 -0.000042559 28 1 0.000016928 -0.000010356 -0.000029633 29 1 0.000004335 -0.000000823 0.000008725 30 1 -0.000001075 0.000002780 0.000009880 31 1 -0.000010307 0.000001232 0.000005214 32 1 -0.000009204 -0.000001325 -0.000005475 33 1 0.000001173 -0.000004765 -0.000008198 34 1 -0.000005772 0.000004478 0.000020713 35 1 -0.000004878 -0.000013610 0.000025314 36 1 -0.000019786 -0.000007493 0.000011188 37 1 0.000064305 0.000026857 -0.000097926 38 1 -0.000009293 0.000064322 0.000045367 39 1 0.000053112 -0.000091696 0.000034851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240800 RMS 0.000055988 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000118711 Current lowest Hessian eigenvalue = 0.0000040993 Pt 40 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.915639 -1.380084 -0.657818 2 16 0 1.094742 0.006215 -1.503731 3 7 0 -0.450189 -0.171649 -1.193627 4 6 0 -0.884631 -0.583402 0.128716 5 6 0 -2.395575 -0.727505 0.204578 6 13 0 1.300405 2.550995 0.398875 7 8 0 1.787949 1.199324 -0.693268 8 6 0 1.641307 -2.650412 -1.155114 9 6 0 2.180361 -3.760327 -0.519757 10 6 0 2.976542 -3.597348 0.609611 11 6 0 3.241903 -2.324258 1.098008 12 6 0 2.716216 -1.205087 0.460902 13 6 0 -2.958710 -1.618011 1.112532 14 6 0 -4.339410 -1.735826 1.207130 15 6 0 -5.157917 -0.961824 0.393869 16 6 0 -4.593452 -0.074101 -0.514909 17 6 0 -3.213350 0.045069 -0.612622 18 6 0 2.799229 3.178794 1.453046 19 8 0 0.130153 3.614835 -0.254487 20 6 0 -0.433188 0.462345 1.075134 21 7 0 0.062608 1.359664 1.604494 22 6 0 -1.129367 3.408026 -0.821383 23 1 0 -0.415837 -1.520210 0.468254 24 1 0 1.004634 -2.768615 -2.025668 25 1 0 1.978002 -4.752596 -0.905646 26 1 0 3.394735 -4.465641 1.105534 27 1 0 3.865409 -2.197296 1.975394 28 1 0 2.928580 -0.204581 0.815950 29 1 0 -2.318503 -2.227368 1.743312 30 1 0 -4.774203 -2.435375 1.911634 31 1 0 -6.235529 -1.054682 0.466028 32 1 0 -5.230429 0.527218 -1.153315 33 1 0 -2.754825 0.717824 -1.326413 34 1 0 2.472972 3.886369 2.220986 35 1 0 3.539900 3.690521 0.830796 36 1 0 3.314026 2.356038 1.959746 37 1 0 -1.856630 3.053225 -0.075477 38 1 0 -1.103069 2.668796 -1.634048 39 1 0 -1.509132 4.349753 -1.231339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819687 0.000000 3 N 2.710082 1.585753 0.000000 4 C 3.015767 2.632574 1.451506 0.000000 5 C 4.444789 3.954615 2.459365 1.519695 0.000000 6 Al 4.116854 3.184040 3.607413 3.830379 4.944348 7 O 2.582810 1.600280 2.671926 3.316090 4.692619 8 C 1.391509 2.734581 3.243471 3.507294 4.673623 9 C 2.398895 4.041486 4.500278 4.461787 5.537315 10 C 2.765529 4.581817 5.170064 4.921766 6.104071 11 C 2.394445 4.100054 4.849418 4.582400 5.926972 12 C 1.386752 2.820675 3.719083 3.669187 5.140447 13 C 5.191342 5.090522 3.701758 2.517959 1.390865 14 C 6.536836 6.317712 4.830768 3.798231 2.408385 15 C 7.163531 6.605583 5.030628 4.298195 2.778717 16 C 6.640353 5.774060 4.199619 3.798552 2.403177 17 C 5.323498 4.399460 2.831888 2.523389 1.390483 18 C 5.100965 4.659728 5.365545 5.429438 6.618447 19 O 5.319760 3.938678 3.944141 4.336107 5.044399 20 C 3.451762 3.032024 2.355741 1.480910 2.454501 21 N 4.007243 3.543753 3.230690 2.617381 3.515495 22 C 5.676690 4.121236 3.662503 4.110241 4.445053 23 H 2.592962 2.915569 2.140477 1.101210 2.148783 24 H 2.151502 2.824928 3.090798 3.603588 4.549895 25 H 3.382181 4.876898 5.192699 5.162049 6.046663 26 H 3.849389 5.665308 6.205477 5.859942 6.950761 27 H 3.376869 4.963503 5.724537 5.345816 6.670532 28 H 2.140058 2.964509 3.931356 3.893118 5.384594 29 H 4.940777 5.213677 4.042547 2.713952 2.150171 30 H 7.243598 7.215996 5.784824 4.662336 3.389503 31 H 8.234711 7.664094 6.083121 5.382193 3.862726 32 H 7.412800 6.356258 4.831224 4.665087 3.384464 33 H 5.163474 3.918800 2.473892 2.703371 2.135877 34 H 6.027740 5.552353 6.055738 5.969082 7.004033 35 H 5.528582 5.000292 5.910622 6.191591 7.425696 36 H 4.771345 4.737358 5.522887 5.442582 6.722232 37 H 5.850074 4.476023 3.691632 3.769818 3.829205 38 H 5.143836 3.454953 2.947602 3.705650 4.072589 39 H 6.699926 5.071556 4.643906 5.155169 5.350344 6 7 8 9 10 6 Al 0.000000 7 O 1.804851 0.000000 8 C 5.439277 3.880113 0.000000 9 C 6.438244 4.978176 1.387865 0.000000 10 C 6.376202 5.110607 2.407030 1.391380 0.000000 11 C 5.293986 4.211684 2.782956 2.409633 1.389139 12 C 4.014538 2.824001 2.419897 2.788921 2.410974 13 C 6.002497 5.807673 5.231465 5.802063 6.276776 14 C 7.130051 7.054867 6.495048 7.041886 7.572678 15 C 7.351859 7.355099 7.174965 7.906747 8.553475 16 C 6.516416 6.509662 6.776391 7.711863 8.425118 17 C 5.260871 5.133401 5.579213 6.601650 7.285315 18 C 1.936978 3.089928 6.490218 7.240605 6.830734 19 O 1.711177 2.962348 6.507537 7.659421 7.801549 20 C 2.797343 2.933229 4.355089 5.215868 5.322037 21 N 2.098792 2.877885 5.117464 5.933938 5.835474 22 C 2.850846 3.661354 6.670284 7.901302 8.245089 23 H 4.418711 3.688044 2.853861 3.568548 3.980291 24 H 5.853557 4.258334 1.084983 2.152579 3.394100 25 H 7.450057 5.958740 2.143543 1.083724 2.151205 26 H 7.356545 6.157051 3.388228 2.147962 1.083863 27 H 5.622359 4.793185 3.866785 3.392378 2.148393 28 H 3.227709 2.355786 3.394739 3.871340 3.399374 29 H 6.143025 5.877252 4.925438 5.264145 5.585662 30 H 8.003323 7.940932 7.114068 7.485528 7.944778 31 H 8.354383 8.414316 8.198720 8.894914 9.557616 32 H 7.011187 7.065479 7.570871 8.585118 9.352770 33 H 4.773051 4.611888 5.540789 6.712719 7.430845 34 H 2.545236 4.022728 7.404000 8.128299 7.671774 35 H 2.549591 3.405607 6.910566 7.693339 7.312955 36 H 2.555191 3.271908 6.129020 6.696495 6.113882 37 H 3.231735 4.135405 6.777364 7.932161 8.249788 38 H 3.150133 3.376744 6.004578 7.304532 7.806522 39 H 3.713035 4.591891 7.676809 8.938238 9.309499 11 12 13 14 15 11 C 0.000000 12 C 1.390969 0.000000 13 C 6.240721 5.727120 0.000000 14 C 7.604898 7.114801 1.388943 0.000000 15 C 8.538677 7.878174 2.404905 1.389397 0.000000 16 C 8.310084 7.460736 2.775718 2.406509 1.390162 17 C 7.085920 6.154274 2.409738 2.784079 2.410020 18 C 5.532232 4.495516 7.501944 8.670302 9.032317 19 O 6.839960 5.516444 6.228362 7.123405 7.023522 20 C 4.612155 3.616124 3.272238 4.484189 4.981510 21 N 4.892415 3.863597 4.270473 5.396084 5.840274 22 C 7.459970 6.141138 5.687493 6.393626 6.066435 23 H 3.797650 3.147874 2.625046 3.998357 4.775421 24 H 3.867839 3.399582 5.184620 6.330596 6.862629 25 H 3.392478 3.872626 6.186258 7.312621 8.184133 26 H 2.146843 3.392219 6.962421 8.202391 9.269900 27 H 1.083829 2.144484 6.902803 8.253620 9.243809 28 H 2.161194 1.082668 6.061842 7.437837 8.132834 29 H 5.598565 5.295095 1.085847 2.147829 3.388933 30 H 8.058058 7.728170 2.145382 1.083854 2.149930 31 H 9.582951 8.953010 3.387160 2.146731 1.084011 32 H 9.218448 8.291908 3.859635 3.389245 2.148554 33 H 7.147925 6.068308 3.383216 3.866542 3.399329 34 H 6.358004 5.392586 7.812172 8.890755 9.223546 35 H 6.028081 4.978178 8.395940 9.574466 9.873562 36 H 4.759512 3.909670 7.473825 8.711192 9.232226 37 H 7.502628 6.271510 4.944330 5.544753 5.219138 38 H 7.160552 5.829471 5.418840 6.160105 5.808239 39 H 8.517078 7.181469 6.573372 7.140789 6.645884 16 17 18 19 20 16 C 0.000000 17 C 1.388679 0.000000 18 C 8.312996 7.087900 0.000000 19 O 5.999043 4.904131 3.198401 0.000000 20 C 4.485957 3.279015 4.239155 3.467483 0.000000 21 N 5.312857 4.168413 3.289570 2.923383 1.153783 22 C 4.921282 3.961823 4.545266 1.396615 3.571901 23 H 4.528831 3.382968 5.778158 5.214321 2.073434 24 H 6.393854 5.263545 7.119951 6.682083 4.703340 25 H 8.076200 7.074857 8.315335 8.593746 6.077248 26 H 9.258650 8.183236 7.675466 8.820501 6.240109 27 H 9.069834 7.863514 5.505628 7.259847 5.134403 28 H 7.639972 6.310820 3.445265 4.854376 3.437070 29 H 3.861543 3.393398 7.449969 6.642173 3.351930 30 H 3.390634 3.867911 9.438542 8.083924 5.285918 31 H 2.149464 3.392124 10.026136 7.927512 6.028230 32 H 1.083921 2.143227 8.848694 6.251168 5.289963 33 H 2.160146 1.082747 6.680515 4.226677 3.350029 34 H 8.550134 7.424229 1.094000 3.419137 4.634941 35 H 9.062820 7.808915 1.094373 3.579097 5.125060 36 H 8.634680 7.386765 1.094847 4.077309 4.290713 37 H 4.178930 3.343384 4.901956 2.072380 3.172184 38 H 4.578070 3.518599 5.001818 2.078224 3.557645 39 H 5.440292 4.670917 5.209515 2.044896 4.646441 21 22 23 24 25 21 N 0.000000 22 C 3.391382 0.000000 23 H 3.132670 5.143909 0.000000 24 H 5.577470 6.644935 3.129840 0.000000 25 H 6.879626 8.732617 4.250457 2.477515 0.000000 26 H 6.729502 9.283057 4.858204 4.289161 2.476756 27 H 5.220232 8.011828 4.589006 4.951660 4.288619 28 H 3.358937 5.674392 3.610664 4.283763 4.954991 29 H 4.307640 6.304710 2.397079 5.053850 5.643910 30 H 6.155599 7.409422 4.681477 7.000597 7.674559 31 H 6.840447 6.902614 5.838283 7.846405 9.111430 32 H 6.026169 5.022742 5.477385 7.106301 8.938638 33 H 4.115835 3.183450 3.701417 5.174722 7.245840 34 H 3.546005 4.739374 6.375608 8.029875 9.200681 35 H 4.257118 4.961003 6.552175 7.503825 8.760193 36 H 3.419164 5.346504 5.582268 6.890492 7.779981 37 H 3.061687 1.100532 4.825747 6.773765 8.736385 38 H 3.682497 1.098898 4.737060 5.844760 8.068497 39 H 4.410550 1.095050 6.208089 7.590859 9.752894 26 27 28 29 30 26 H 0.000000 27 H 2.474586 0.000000 28 H 4.296253 2.488548 0.000000 29 H 6.169094 6.188338 5.699434 0.000000 30 H 8.455964 8.643127 8.093815 2.470235 0.000000 31 H 10.236484 10.276804 9.210104 4.283660 2.476199 32 H 10.218830 9.997302 8.425138 4.945453 4.287075 33 H 8.402366 7.951562 6.143422 4.276417 4.950303 34 H 8.476434 6.245812 4.349434 7.782300 9.621938 35 H 8.162078 6.006867 3.942810 8.377051 10.383598 36 H 6.875426 4.586624 2.830831 7.264974 9.401032 37 H 9.246889 8.032171 5.857147 5.604104 6.525762 38 H 8.867680 7.835350 5.523856 6.070936 7.218147 39 H 10.354712 9.057189 6.680317 7.263756 8.159468 31 32 33 34 35 31 H 0.000000 32 H 2.476875 0.000000 33 H 4.297665 2.488957 0.000000 34 H 10.165228 9.056058 7.067784 0.000000 35 H 10.872397 9.532147 7.287937 1.763326 0.000000 36 H 10.249791 9.275960 7.093203 1.765653 1.762496 37 H 6.028506 4.350283 2.797444 4.971250 5.509084 38 H 6.679578 4.674671 2.574729 5.397392 5.355048 39 H 7.377520 5.335345 3.840793 5.290598 5.493606 36 37 38 39 36 H 0.000000 37 H 5.600347 0.000000 38 H 5.702973 1.773354 0.000000 39 H 6.117253 1.771372 1.775578 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2883311 0.2195217 0.1472535 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.4081833603 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.3771470016 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46524017 A.U. after 7 cycles Convg = 0.7672D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14748697D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011134 -0.000014653 -0.000010748 2 16 -0.000035251 0.000014797 0.000052087 3 7 -0.000055476 -0.000058391 -0.000032406 4 6 0.000032990 -0.000023085 -0.000015845 5 6 -0.000019693 -0.000035192 -0.000030774 6 13 -0.000097559 -0.000034318 0.000105449 7 8 0.000024769 0.000039365 0.000041589 8 6 -0.000111230 -0.000009353 0.000088553 9 6 -0.000065041 -0.000008852 0.000062333 10 6 0.000108091 0.000024007 -0.000066825 11 6 0.000224427 0.000041587 -0.000168757 12 6 0.000211857 0.000010447 -0.000104539 13 6 -0.000007101 0.000012105 0.000024183 14 6 -0.000027415 0.000026465 0.000054728 15 6 -0.000015157 0.000006435 0.000040647 16 6 -0.000072664 -0.000029438 -0.000010743 17 6 -0.000005993 -0.000045292 -0.000036344 18 6 -0.000069508 -0.000075077 0.000169300 19 8 0.000049314 0.000047593 -0.000025695 20 6 -0.000053426 -0.000012934 -0.000010311 21 7 -0.000132711 0.000056781 0.000007306 22 6 0.000075647 0.000076726 -0.000126727 23 1 -0.000002977 -0.000001206 -0.000000667 24 1 -0.000014002 0.000002199 0.000024671 25 1 -0.000011273 0.000000963 0.000015645 26 1 0.000009588 0.000008810 -0.000010583 27 1 0.000025421 0.000004134 -0.000030132 28 1 0.000026677 -0.000002678 -0.000016690 29 1 -0.000004874 0.000005797 -0.000002947 30 1 0.000001851 0.000009263 0.000002690 31 1 0.000009212 0.000003937 0.000004707 32 1 0.000005532 -0.000006317 0.000003607 33 1 -0.000003473 -0.000007110 0.000001223 34 1 -0.000013011 -0.000015854 0.000003254 35 1 -0.000004005 -0.000011914 0.000022189 36 1 -0.000016694 -0.000003077 0.000017072 37 1 0.000000834 0.000014629 -0.000017891 38 1 0.000009700 -0.000007299 -0.000008567 39 1 0.000011490 -0.000003999 -0.000014044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224427 RMS 0.000054245 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000026 Magnitude of corrector gradient = 0.0005559280 Magnitude of analytic gradient = 0.0005867466 Magnitude of difference = 0.0001630775 Angle between gradients (degrees)= 16.1183 Pt 40 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.915705 -1.380115 -0.657773 2 16 0 1.094710 0.006193 -1.503641 3 7 0 -0.450250 -0.171708 -1.193490 4 6 0 -0.884622 -0.583413 0.128882 5 6 0 -2.395647 -0.727518 0.204600 6 13 0 1.300421 2.550910 0.398788 7 8 0 1.788275 1.199416 -0.693464 8 6 0 1.641326 -2.650422 -1.155086 9 6 0 2.180390 -3.760379 -0.519804 10 6 0 2.976601 -3.597412 0.609534 11 6 0 3.242067 -2.324334 1.097913 12 6 0 2.716462 -1.205137 0.460868 13 6 0 -2.958863 -1.618040 1.112495 14 6 0 -4.339574 -1.735873 1.207036 15 6 0 -5.158058 -0.961875 0.393762 16 6 0 -4.593585 -0.074127 -0.514975 17 6 0 -3.213435 0.045065 -0.612604 18 6 0 2.799274 3.178866 1.452870 19 8 0 0.130127 3.614829 -0.254390 20 6 0 -0.433174 0.462363 1.075322 21 7 0 0.062544 1.359775 1.604636 22 6 0 -1.129441 3.408357 -0.821293 23 1 0 -0.415885 -1.520241 0.468428 24 1 0 1.004625 -2.768556 -2.025619 25 1 0 1.978028 -4.752641 -0.905703 26 1 0 3.394766 -4.465704 1.105458 27 1 0 3.865612 -2.197417 1.975271 28 1 0 2.928967 -0.204656 0.815907 29 1 0 -2.318702 -2.227428 1.743273 30 1 0 -4.774375 -2.435443 1.911498 31 1 0 -6.235658 -1.054744 0.465886 32 1 0 -5.230495 0.527237 -1.153379 33 1 0 -2.754901 0.717910 -1.326295 34 1 0 2.472842 3.886296 2.220851 35 1 0 3.539702 3.690843 0.830567 36 1 0 3.314352 2.356267 1.959483 37 1 0 -1.856503 3.052536 -0.075776 38 1 0 -1.103103 2.670056 -1.634704 39 1 0 -1.509534 4.350341 -1.230067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819718 0.000000 3 N 2.710163 1.585794 0.000000 4 C 3.015857 2.632589 1.451498 0.000000 5 C 4.444922 3.954619 2.459299 1.519768 0.000000 6 Al 4.116777 3.183887 3.607332 3.830306 4.944362 7 O 2.582923 1.600375 2.672265 3.316491 4.693059 8 C 1.391505 2.734572 3.243484 3.507351 4.673698 9 C 2.398907 4.041497 4.500298 4.461861 5.537429 10 C 2.765497 4.581810 5.170072 4.921814 6.104204 11 C 2.394413 4.100070 4.849487 4.582509 5.927195 12 C 1.386789 2.820761 3.719266 3.669409 5.140764 13 C 5.191519 5.090555 3.701700 2.518019 1.390868 14 C 6.537017 6.317753 4.830733 3.798325 2.408425 15 C 7.163713 6.605634 5.030626 4.298331 2.778781 16 C 6.640547 5.774134 4.199659 3.798728 2.403256 17 C 5.323651 4.399497 2.831892 2.523521 1.390498 18 C 5.100962 4.659652 5.365536 5.429437 6.618552 19 O 5.319818 3.938693 3.944186 4.336110 5.044421 20 C 3.451895 3.032090 2.355811 1.480947 2.454644 21 N 4.007456 3.543860 3.230775 2.617433 3.515622 22 C 5.677069 4.121549 3.662881 4.110596 4.445357 23 H 2.593120 2.915639 2.140489 1.101205 2.148831 24 H 2.151474 2.824855 3.090747 3.603606 4.549897 25 H 3.382202 4.876913 5.192716 5.162131 6.046770 26 H 3.849346 5.665290 6.205458 5.859952 6.950860 27 H 3.376838 4.963528 5.724613 5.345922 6.670775 28 H 2.140125 2.964668 3.931649 3.893447 5.385035 29 H 4.940968 5.213722 4.042484 2.713969 2.150155 30 H 7.243759 7.216019 5.784765 4.662394 3.389522 31 H 8.234877 7.664132 6.083110 5.382314 3.862775 32 H 7.412948 6.356288 4.831240 4.665228 3.384506 33 H 5.163642 3.918865 2.473960 2.703502 2.135876 34 H 6.027600 5.552143 6.055542 5.968853 7.003909 35 H 5.528755 5.000316 5.910653 6.191629 7.425774 36 H 4.771455 4.737392 5.523054 5.442812 6.722606 37 H 5.849502 4.475340 3.690878 3.769160 3.828589 38 H 5.145044 3.455970 2.948985 3.707159 4.073969 39 H 6.700590 5.072332 4.644604 5.155500 5.350525 6 7 8 9 10 6 Al 0.000000 7 O 1.804869 0.000000 8 C 5.439173 3.880199 0.000000 9 C 6.438208 4.978301 1.387868 0.000000 10 C 6.376194 5.110722 2.406996 1.391371 0.000000 11 C 5.294031 4.211811 2.782931 2.409645 1.389142 12 C 4.014588 2.824162 2.419932 2.788969 2.410965 13 C 6.002584 5.808172 5.231584 5.802235 6.276990 14 C 7.130170 7.055378 6.495166 7.042055 7.572896 15 C 7.351982 7.355596 7.175078 7.906899 8.553671 16 C 6.516525 6.510140 6.776515 7.712018 8.425305 17 C 5.260900 5.133827 5.579305 6.601770 7.285451 18 C 1.937003 3.089837 6.490215 7.240690 6.830857 19 O 1.711185 2.962510 6.507561 7.659485 7.801615 20 C 2.797334 2.933716 4.355193 5.216004 5.322152 21 N 2.098860 2.878390 5.117646 5.934181 5.835723 22 C 2.850972 3.661807 6.670635 7.901687 8.245462 23 H 4.418691 3.688475 2.853983 3.568678 3.980390 24 H 5.853372 4.258350 1.084975 2.152584 3.394071 25 H 7.450014 5.958862 2.143568 1.083721 2.151196 26 H 7.356530 6.157151 3.388194 2.147945 1.083851 27 H 5.622465 4.793323 3.866755 3.392377 2.148387 28 H 3.227893 2.356013 3.394791 3.871390 3.399361 29 H 6.143143 5.877773 4.925569 5.264341 5.585916 30 H 8.003447 7.941437 7.114167 7.485683 7.944993 31 H 8.354503 8.414798 8.198818 8.895050 9.557798 32 H 7.011230 7.065868 7.570961 8.585237 9.352915 33 H 4.772991 4.612242 5.540919 6.712868 7.430986 34 H 2.545141 4.022585 7.403854 8.128245 7.671767 35 H 2.549561 3.405492 6.910738 7.693630 7.313316 36 H 2.555303 3.271902 6.129151 6.696722 6.114142 37 H 3.231565 4.135215 6.776685 7.931550 8.249264 38 H 3.150589 3.377689 6.005782 7.305808 7.807800 39 H 3.713080 4.592583 7.677514 8.938892 9.310011 11 12 13 14 15 11 C 0.000000 12 C 1.390930 0.000000 13 C 6.241040 5.727514 0.000000 14 C 7.605227 7.115202 1.388952 0.000000 15 C 8.538982 7.878563 2.404910 1.389390 0.000000 16 C 8.310372 7.461116 2.775724 2.406500 1.390154 17 C 7.086143 6.154594 2.409708 2.784065 2.410033 18 C 5.532384 4.495599 7.502153 8.670540 9.032530 19 O 6.840069 5.516593 6.228414 7.123482 7.023618 20 C 4.612330 3.616396 3.272394 4.484368 4.981718 21 N 4.892729 3.863971 4.270653 5.396274 5.840459 22 C 7.460374 6.141599 5.687793 6.393917 6.066716 23 H 3.797818 3.148165 2.625095 3.998422 4.775517 24 H 3.867807 3.399600 5.184658 6.330636 6.862665 25 H 3.392484 3.872671 6.186416 7.312773 8.184268 26 H 2.146821 3.392180 6.962602 8.202579 9.270066 27 H 1.083824 2.144430 6.903152 8.253986 9.244153 28 H 2.161156 1.082670 6.062356 7.438367 8.133362 29 H 5.598931 5.295519 1.085836 2.147813 3.388916 30 H 8.058387 7.728559 2.145377 1.083844 2.149916 31 H 9.583244 8.953385 3.387151 2.146712 1.083996 32 H 9.218681 8.292228 3.859626 3.389243 2.148568 33 H 7.148122 6.068598 3.383188 3.866524 3.399329 34 H 6.358036 5.392549 7.812143 8.890761 9.223538 35 H 6.028466 4.978456 8.396133 9.574652 9.873683 36 H 4.759784 3.909849 7.474338 8.711738 9.232729 37 H 7.502246 6.271187 4.943831 5.544377 5.218834 38 H 7.161817 5.830748 5.420213 6.161367 5.809325 39 H 8.517539 7.182036 6.573410 7.140770 6.645915 16 17 18 19 20 16 C 0.000000 17 C 1.388723 0.000000 18 C 8.313168 7.087988 0.000000 19 O 5.999146 4.904176 3.198304 0.000000 20 C 4.486189 3.279190 4.239181 3.467489 0.000000 21 N 5.313037 4.168532 3.289654 2.923322 1.153802 22 C 4.921568 3.962111 4.545249 1.396610 3.572229 23 H 4.528964 3.383061 5.778234 5.214359 2.073485 24 H 6.393899 5.263564 7.119865 6.682035 4.703397 25 H 8.076340 7.074969 8.315415 8.593806 6.077386 26 H 9.258807 8.183342 7.675595 8.820547 6.240182 27 H 9.070154 7.863760 5.505851 7.259988 5.134579 28 H 7.640490 6.311269 3.445398 4.854637 3.437471 29 H 3.861539 3.393365 7.450238 6.642242 3.352067 30 H 3.390615 3.867886 9.438802 8.083997 5.286067 31 H 2.149442 3.392130 10.026345 7.927605 6.028420 32 H 1.083907 2.143236 8.848778 6.251213 5.290143 33 H 2.160167 1.082741 6.680489 4.226642 3.350147 34 H 8.550093 7.424101 1.093988 3.418893 4.634704 35 H 9.062883 7.808924 1.094355 3.578842 5.125107 36 H 8.635117 7.387103 1.094821 4.077316 4.290986 37 H 4.178581 3.342803 4.901937 2.072384 3.171733 38 H 4.579062 3.519769 5.002054 2.078152 3.559066 39 H 5.440464 4.671182 5.209254 2.044850 4.646476 21 22 23 24 25 21 N 0.000000 22 C 3.391555 0.000000 23 H 3.132788 5.144281 0.000000 24 H 5.577579 6.645216 3.129921 0.000000 25 H 6.879863 8.733005 4.250584 2.477563 0.000000 26 H 6.729717 9.283407 4.858252 4.289141 2.476741 27 H 5.220567 8.012242 4.589156 4.951622 4.288607 28 H 3.359453 5.674942 3.611031 4.283800 4.955037 29 H 4.307851 6.305031 2.397094 5.053896 5.644082 30 H 6.155781 7.409703 4.681505 7.000621 7.674697 31 H 6.840614 6.902866 5.838361 7.846429 9.111550 32 H 6.026278 5.022925 5.477491 7.106320 8.938751 33 H 4.115865 3.183655 3.701533 5.174798 7.245995 34 H 3.545782 4.739146 6.375451 8.029646 9.200620 35 H 4.257192 4.960780 6.552344 7.503882 8.760472 36 H 3.419528 5.346673 5.582583 6.890550 7.780207 37 H 3.061367 1.100465 4.825125 6.772965 8.735743 38 H 3.683598 1.098826 4.738568 5.845839 8.069773 39 H 4.410266 1.094943 6.208437 7.591613 9.753593 26 27 28 29 30 26 H 0.000000 27 H 2.474550 0.000000 28 H 4.296200 2.488478 0.000000 29 H 6.169311 6.188737 5.699970 0.000000 30 H 8.456153 8.643501 8.094333 2.470202 0.000000 31 H 10.236638 10.277139 9.210620 4.283625 2.476181 32 H 10.218950 9.997568 8.425591 4.945434 4.287073 33 H 8.402480 7.951771 6.143820 4.276393 4.950274 34 H 8.476435 6.245933 4.349460 7.782327 9.621967 35 H 8.162464 6.007342 3.943110 8.377342 10.383818 36 H 6.875689 4.586956 2.831009 7.265556 9.401612 37 H 9.246355 8.031899 5.857058 5.603623 6.525424 38 H 8.868956 7.836602 5.525129 6.072377 7.219412 39 H 10.355166 9.057566 6.680890 7.263783 8.159380 31 32 33 34 35 31 H 0.000000 32 H 2.476900 0.000000 33 H 4.297660 2.488940 0.000000 34 H 10.165222 9.055943 7.067547 0.000000 35 H 10.872499 9.532093 7.287826 1.763315 0.000000 36 H 10.250294 9.276297 7.093405 1.765628 1.762478 37 H 6.028278 4.349964 2.796676 4.971205 5.508895 38 H 6.680549 4.675331 2.575739 5.397400 5.354923 39 H 7.377496 5.335500 3.841192 5.289942 5.493262 36 37 38 39 36 H 0.000000 37 H 5.600430 0.000000 38 H 5.703556 1.773178 0.000000 39 H 6.117143 1.771178 1.775464 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2883242 0.2195101 0.1472446 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.3658775308 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.3348432289 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46524008 A.U. after 6 cycles Convg = 0.7474D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14744988D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018437 0.000002341 0.000003073 2 16 -0.000011333 0.000014199 0.000028706 3 7 -0.000007095 -0.000029109 -0.000014727 4 6 -0.000015803 -0.000020383 -0.000014607 5 6 -0.000015275 -0.000027008 -0.000015485 6 13 -0.000085516 -0.000016342 0.000108976 7 8 -0.000036926 0.000003050 0.000054311 8 6 -0.000111863 -0.000004547 0.000088969 9 6 -0.000062851 -0.000000875 0.000067440 10 6 0.000109608 0.000022180 -0.000066263 11 6 0.000236515 0.000025389 -0.000156451 12 6 0.000177324 0.000023071 -0.000134340 13 6 -0.000010665 0.000008807 0.000023190 14 6 -0.000010550 0.000027996 0.000049871 15 6 -0.000014323 0.000009573 0.000036772 16 6 -0.000018959 -0.000029583 -0.000004526 17 6 -0.000018799 -0.000046197 -0.000028748 18 6 -0.000092557 -0.000075040 0.000163375 19 8 0.000050729 0.000044699 -0.000024797 20 6 -0.000053793 0.000006212 -0.000016869 21 7 -0.000134355 0.000021442 -0.000017361 22 6 0.000111811 0.000047624 -0.000100919 23 1 -0.000000843 -0.000001011 0.000000177 24 1 -0.000019095 -0.000000354 0.000021748 25 1 -0.000013821 0.000000955 0.000014052 26 1 0.000013049 0.000001850 -0.000007790 27 1 0.000029705 0.000002279 -0.000027683 28 1 0.000021343 0.000000406 -0.000021108 29 1 -0.000000472 0.000002354 0.000003262 30 1 -0.000000652 0.000005265 0.000007497 31 1 -0.000001223 0.000002547 0.000005420 32 1 -0.000002092 -0.000003662 -0.000001363 33 1 -0.000001064 -0.000005256 -0.000005652 34 1 -0.000010658 -0.000007744 0.000010911 35 1 0.000003743 -0.000006208 0.000016731 36 1 -0.000011760 -0.000015766 0.000021777 37 1 -0.000021314 0.000001837 0.000023521 38 1 0.000013620 -0.000042106 -0.000046578 39 1 -0.000002227 0.000057116 -0.000044516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236515 RMS 0.000052697 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001439 Magnitude of corrector gradient = 0.0005559014 Magnitude of analytic gradient = 0.0005700100 Magnitude of difference = 0.0001082319 Angle between gradients (degrees)= 10.9390 Pt 40 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.915746 -1.380121 -0.657768 2 16 0 1.094740 0.006177 -1.503630 3 7 0 -0.450221 -0.171740 -1.193478 4 6 0 -0.884626 -0.583434 0.128888 5 6 0 -2.395659 -0.727529 0.204594 6 13 0 1.300428 2.550910 0.398767 7 8 0 1.788311 1.199417 -0.693467 8 6 0 1.641436 -2.650404 -1.155144 9 6 0 2.180464 -3.760377 -0.519866 10 6 0 2.976568 -3.597445 0.609526 11 6 0 3.241968 -2.324390 1.097963 12 6 0 2.716394 -1.205177 0.460922 13 6 0 -2.958886 -1.618015 1.112520 14 6 0 -4.339599 -1.735826 1.207078 15 6 0 -5.158080 -0.961840 0.393789 16 6 0 -4.593598 -0.074135 -0.514985 17 6 0 -3.213445 0.045035 -0.612630 18 6 0 2.799211 3.178906 1.452933 19 8 0 0.130151 3.614836 -0.254424 20 6 0 -0.433193 0.462354 1.075322 21 7 0 0.062524 1.359772 1.604617 22 6 0 -1.129428 3.408425 -0.821310 23 1 0 -0.415901 -1.520262 0.468451 24 1 0 1.004794 -2.768506 -2.025705 25 1 0 1.978143 -4.752625 -0.905798 26 1 0 3.394714 -4.465750 1.105444 27 1 0 3.865460 -2.197504 1.975344 28 1 0 2.928864 -0.204703 0.815979 29 1 0 -2.318731 -2.227388 1.743320 30 1 0 -4.774403 -2.435358 1.911578 31 1 0 -6.235681 -1.054679 0.465937 32 1 0 -5.230504 0.527218 -1.153404 33 1 0 -2.754912 0.717850 -1.326352 34 1 0 2.472667 3.886393 2.220816 35 1 0 3.539767 3.690816 0.830704 36 1 0 3.314178 2.356314 1.959713 37 1 0 -1.856683 3.053297 -0.075472 38 1 0 -1.103235 2.669496 -1.634346 39 1 0 -1.509189 4.350418 -1.230783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819713 0.000000 3 N 2.710160 1.585797 0.000000 4 C 3.015895 2.632612 1.451500 0.000000 5 C 4.444969 3.954647 2.459316 1.519774 0.000000 6 Al 4.116781 3.183879 3.607330 3.830327 4.944382 7 O 2.582931 1.600383 2.672285 3.316537 4.693105 8 C 1.391491 2.734547 3.243497 3.507434 4.673806 9 C 2.398898 4.041475 4.500286 4.461909 5.537500 10 C 2.765485 4.581790 5.170025 4.921798 6.104195 11 C 2.394389 4.100051 4.849419 4.582446 5.927133 12 C 1.386763 2.820746 3.719205 3.669354 5.140714 13 C 5.191584 5.090592 3.701722 2.518024 1.390871 14 C 6.537088 6.317796 4.830766 3.798334 2.408431 15 C 7.163780 6.605680 5.030667 4.298345 2.778789 16 C 6.640598 5.774171 4.199697 3.798741 2.403259 17 C 5.323693 4.399528 2.831923 2.523533 1.390498 18 C 5.101009 4.659688 5.365549 5.429452 6.618554 19 O 5.319834 3.938701 3.944212 4.336147 5.044457 20 C 3.451931 3.032106 2.355805 1.480946 2.454641 21 N 4.007472 3.543853 3.230754 2.617426 3.515615 22 C 5.677148 4.121623 3.662979 4.110687 4.445440 23 H 2.593181 2.915674 2.140490 1.101206 2.148834 24 H 2.151440 2.824804 3.090771 3.603709 4.550044 25 H 3.382188 4.876885 5.192709 5.162188 6.046860 26 H 3.849333 5.665269 6.205408 5.859931 6.950844 27 H 3.376800 4.963503 5.724530 5.345833 6.670681 28 H 2.140081 2.964637 3.931567 3.893359 5.384950 29 H 4.941040 5.213759 4.042500 2.713970 2.150156 30 H 7.243836 7.216064 5.784799 4.662400 3.389528 31 H 8.234949 7.664181 6.083156 5.382328 3.862784 32 H 7.412994 6.356323 4.831279 4.665241 3.384509 33 H 5.163674 3.918893 2.473990 2.703522 2.135880 34 H 6.027651 5.552140 6.055503 5.968830 7.003857 35 H 5.528779 5.000384 5.910724 6.191689 7.425838 36 H 4.771558 4.737488 5.523076 5.442793 6.722557 37 H 5.850255 4.476099 3.691738 3.769943 3.829305 38 H 5.144643 3.455640 2.948459 3.706526 4.073308 39 H 6.700567 5.072210 4.644644 5.155742 5.350858 6 7 8 9 10 6 Al 0.000000 7 O 1.804865 0.000000 8 C 5.439172 3.880186 0.000000 9 C 6.438221 4.978301 1.387865 0.000000 10 C 6.376216 5.110737 2.406974 1.391350 0.000000 11 C 5.294053 4.211835 2.782890 2.409610 1.389128 12 C 4.014600 2.824186 2.419894 2.788945 2.410959 13 C 6.002594 5.808218 5.231738 5.802354 6.277002 14 C 7.130173 7.055424 6.495331 7.042185 7.572912 15 C 7.351990 7.355644 7.175225 7.907010 8.553680 16 C 6.516544 6.510189 6.776622 7.712089 8.425298 17 C 5.260930 5.133877 5.579389 6.601820 7.285437 18 C 1.937007 3.089875 6.490252 7.240748 6.830939 19 O 1.711182 2.962516 6.507573 7.659504 7.801634 20 C 2.797361 2.933761 4.355264 5.216060 5.322161 21 N 2.098878 2.878411 5.117691 5.934225 5.835740 22 C 2.850986 3.661866 6.670723 7.901771 8.245527 23 H 4.418719 3.688530 2.854105 3.568753 3.980381 24 H 5.853345 4.258306 1.084959 2.152571 3.394035 25 H 7.450021 5.958853 2.143567 1.083713 2.151163 26 H 7.356557 6.157168 3.388173 2.147926 1.083851 27 H 5.622491 4.793346 3.866698 3.392323 2.148354 28 H 3.227890 2.356023 3.394739 3.871357 3.399353 29 H 6.143148 5.877816 4.925744 5.264487 5.585941 30 H 8.003439 7.941477 7.114353 7.485838 7.945019 31 H 8.354503 8.414845 8.198976 8.895173 9.557813 32 H 7.011250 7.065915 7.571053 8.585295 9.352903 33 H 4.773041 4.612301 5.540967 6.712889 7.430966 34 H 2.545097 4.022590 7.403902 8.128334 7.671897 35 H 2.549627 3.405549 6.910741 7.693636 7.313335 36 H 2.555310 3.272009 6.129243 6.696829 6.114265 37 H 3.231817 4.135791 6.777516 7.932351 8.249964 38 H 3.150430 3.377488 6.005347 7.305342 7.807324 39 H 3.713167 4.592496 7.677478 8.938901 9.310064 11 12 13 14 15 11 C 0.000000 12 C 1.390930 0.000000 13 C 6.240974 5.727462 0.000000 14 C 7.605161 7.115152 1.388953 0.000000 15 C 8.538923 7.878519 2.404911 1.389390 0.000000 16 C 8.310315 7.461075 2.775720 2.406498 1.390154 17 C 7.086089 6.154555 2.409706 2.784066 2.410037 18 C 5.532478 4.495679 7.502134 8.670504 9.032499 19 O 6.840085 5.516602 6.228436 7.123499 7.023641 20 C 4.612294 3.616358 3.272376 4.484347 4.981704 21 N 4.892710 3.863940 4.270631 5.396244 5.840436 22 C 7.460422 6.141645 5.687858 6.393972 6.066772 23 H 3.797750 3.148112 2.625101 3.998431 4.775529 24 H 3.867749 3.399542 5.184867 6.330865 6.862872 25 H 3.392438 3.872639 6.186570 7.312947 8.184415 26 H 2.146813 3.392176 6.962605 8.202586 9.270065 27 H 1.083808 2.144420 6.903040 8.253870 9.244049 28 H 2.161162 1.082662 6.062259 7.438270 8.133275 29 H 5.598863 5.295465 1.085836 2.147812 3.388915 30 H 8.058318 7.728506 2.145378 1.083845 2.149918 31 H 9.583185 8.953341 3.387152 2.146712 1.083996 32 H 9.218628 8.292191 3.859623 3.389241 2.148568 33 H 7.148083 6.068573 3.383190 3.866527 3.399333 34 H 6.358180 5.392654 7.812080 8.890668 9.223431 35 H 6.028501 4.978497 8.396166 9.574681 9.873735 36 H 4.759918 3.909979 7.474246 8.711623 9.232628 37 H 7.502846 6.271790 4.944425 5.544863 5.219268 38 H 7.161369 5.830335 5.419545 6.160731 5.808760 39 H 8.517606 7.182065 6.573804 7.141201 6.646332 16 17 18 19 20 16 C 0.000000 17 C 1.388725 0.000000 18 C 8.313158 7.087999 0.000000 19 O 5.999184 4.904225 3.198278 0.000000 20 C 4.486187 3.279198 4.239184 3.467524 0.000000 21 N 5.313029 4.168536 3.289637 2.923341 1.153797 22 C 4.921640 3.962205 4.545224 1.396605 3.572296 23 H 4.528972 3.383068 5.778263 5.214398 2.073489 24 H 6.394052 5.263681 7.119871 6.682027 4.703470 25 H 8.076434 7.075033 8.315465 8.593822 6.077449 26 H 9.258790 8.183320 7.675685 8.820571 6.240191 27 H 9.070065 7.863681 5.505959 7.260006 5.134520 28 H 7.640416 6.311201 3.445480 4.854630 3.437390 29 H 3.861535 3.393364 7.450213 6.642258 3.352043 30 H 3.390615 3.867889 9.438747 8.084000 5.286035 31 H 2.149444 3.392136 10.026299 7.927617 6.028400 32 H 1.083907 2.143237 8.848772 6.251254 5.290144 33 H 2.160168 1.082743 6.680531 4.226718 3.350179 34 H 8.549999 7.424036 1.093989 3.418762 4.634676 35 H 9.062967 7.809021 1.094369 3.578932 5.125155 36 H 8.635053 7.387071 1.094841 4.077292 4.290923 37 H 4.179080 3.343498 4.901953 2.072404 3.172324 38 H 4.578549 3.519188 5.001987 2.078243 3.558473 39 H 5.440829 4.671501 5.209326 2.044944 4.646820 21 22 23 24 25 21 N 0.000000 22 C 3.391586 0.000000 23 H 3.132788 5.144372 0.000000 24 H 5.577615 6.645295 3.130064 0.000000 25 H 6.879912 8.733092 4.250668 2.477566 0.000000 26 H 6.729738 9.283473 4.858234 4.289108 2.476704 27 H 5.220533 8.012279 4.589055 4.951549 4.288542 28 H 3.359381 5.674959 3.610945 4.283725 4.954996 29 H 4.307822 6.305090 2.397098 5.054125 5.644269 30 H 6.155737 7.409745 4.681513 7.000879 7.674908 31 H 6.840581 6.902907 5.838374 7.846653 9.111716 32 H 6.026273 5.022994 5.477499 7.106451 8.938828 33 H 4.115895 3.183781 3.701546 5.174858 7.246018 34 H 3.545745 4.738995 6.375462 8.029649 9.200701 35 H 4.257221 4.960875 6.552394 7.503866 8.760469 36 H 3.419422 5.346650 5.582579 6.890616 7.780306 37 H 3.061712 1.100586 4.825883 6.773835 8.736576 38 H 3.683104 1.098968 4.737959 5.845409 8.069297 39 H 4.410640 1.095096 6.208668 7.591514 9.753589 26 27 28 29 30 26 H 0.000000 27 H 2.474524 0.000000 28 H 4.296199 2.488492 0.000000 29 H 6.169328 6.188614 5.699866 0.000000 30 H 8.456170 8.643371 8.094226 2.470200 0.000000 31 H 10.236643 10.277032 9.210531 4.283625 2.476183 32 H 10.218929 9.997486 8.425525 4.945431 4.287074 33 H 8.402454 7.951717 6.143777 4.276397 4.950279 34 H 8.476586 6.246113 4.349569 7.782276 9.621860 35 H 8.162481 6.007378 3.943158 8.377351 10.383821 36 H 6.875813 4.587091 2.831148 7.265454 9.401467 37 H 9.247042 8.032413 5.857535 5.604207 6.525856 38 H 8.868468 7.836164 5.524757 6.071699 7.218766 39 H 10.355242 9.057669 6.680919 7.264171 8.159829 31 32 33 34 35 31 H 0.000000 32 H 2.476903 0.000000 33 H 4.297664 2.488937 0.000000 34 H 10.165093 9.055841 7.067506 0.000000 35 H 10.872542 9.532192 7.287963 1.763339 0.000000 36 H 10.250173 9.276243 7.093422 1.765633 1.762512 37 H 6.028617 4.350366 2.797468 4.970941 5.509016 38 H 6.680020 4.674934 2.575231 5.397239 5.355095 39 H 7.377917 5.335825 3.841420 5.289993 5.493338 36 37 38 39 36 H 0.000000 37 H 5.600497 0.000000 38 H 5.703410 1.773435 0.000000 39 H 6.117237 1.771445 1.775714 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2883203 0.2195088 0.1472438 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.3600227713 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.3289887045 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46523999 A.U. after 6 cycles Convg = 0.3841D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14744726D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007419 0.000005935 -0.000008160 2 16 -0.000013417 0.000015520 0.000028897 3 7 -0.000007556 -0.000030089 -0.000016123 4 6 -0.000015585 -0.000020473 -0.000015090 5 6 -0.000015456 -0.000027551 -0.000015667 6 13 -0.000083279 -0.000015724 0.000110401 7 8 -0.000039867 0.000000071 0.000055074 8 6 -0.000113983 -0.000012304 0.000089837 9 6 -0.000071545 -0.000002023 0.000057598 10 6 0.000116657 0.000016243 -0.000058487 11 6 0.000238251 0.000034337 -0.000157108 12 6 0.000189174 0.000023837 -0.000122008 13 6 -0.000009925 0.000009198 0.000023369 14 6 -0.000009511 0.000028494 0.000050776 15 6 -0.000013477 0.000010293 0.000036424 16 6 -0.000018579 -0.000029615 -0.000004648 17 6 -0.000018390 -0.000046146 -0.000030095 18 6 -0.000083796 -0.000081636 0.000166120 19 8 0.000049960 0.000045945 -0.000030138 20 6 -0.000056919 -0.000001771 -0.000022190 21 7 -0.000129351 0.000030917 -0.000013332 22 6 0.000055083 0.000050298 -0.000134915 23 1 -0.000000508 -0.000000950 0.000000055 24 1 -0.000024540 -0.000003169 0.000012066 25 1 -0.000015509 -0.000003430 0.000009700 26 1 0.000013249 0.000002144 -0.000006749 27 1 0.000034832 0.000005090 -0.000017792 28 1 0.000023550 0.000005271 -0.000015659 29 1 -0.000000499 0.000002284 0.000002974 30 1 -0.000000313 0.000005270 0.000006640 31 1 -0.000000885 0.000002283 0.000004865 32 1 -0.000001815 -0.000003717 -0.000001123 33 1 -0.000001929 -0.000005830 -0.000003944 34 1 -0.000008670 -0.000006666 0.000010391 35 1 -0.000004081 -0.000011215 0.000022103 36 1 -0.000016245 -0.000006464 0.000015007 37 1 0.000020007 0.000025556 -0.000040360 38 1 0.000003569 0.000021389 0.000018684 39 1 0.000023883 -0.000031602 -0.000007394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238251 RMS 0.000052510 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000510 Magnitude of corrector gradient = 0.0005646067 Magnitude of analytic gradient = 0.0005679778 Magnitude of difference = 0.0000695125 Angle between gradients (degrees)= 7.0292 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000165509 Current lowest Hessian eigenvalue = 0.0000006813 Pt 40 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.915715 -1.380121 -0.657777 2 16 0 1.094733 0.006191 -1.503647 3 7 0 -0.450231 -0.171704 -1.193500 4 6 0 -0.884613 -0.583423 0.128865 5 6 0 -2.395639 -0.727522 0.204588 6 13 0 1.300427 2.550908 0.398775 7 8 0 1.788307 1.199415 -0.693464 8 6 0 1.641380 -2.650419 -1.155130 9 6 0 2.180418 -3.760381 -0.519836 10 6 0 2.976556 -3.597422 0.609550 11 6 0 3.241973 -2.324352 1.097968 12 6 0 2.716392 -1.205152 0.460910 13 6 0 -2.958854 -1.618013 1.112515 14 6 0 -4.339566 -1.735826 1.207081 15 6 0 -5.158052 -0.961839 0.393798 16 6 0 -4.593580 -0.074127 -0.514974 17 6 0 -3.213429 0.045048 -0.612626 18 6 0 2.799223 3.178878 1.452940 19 8 0 0.130135 3.614819 -0.254431 20 6 0 -0.433171 0.462352 1.075309 21 7 0 0.062544 1.359764 1.604619 22 6 0 -1.129442 3.408333 -0.821311 23 1 0 -0.415878 -1.520254 0.468407 24 1 0 1.004715 -2.768543 -2.025687 25 1 0 1.978082 -4.752640 -0.905756 26 1 0 3.394711 -4.465717 1.105479 27 1 0 3.865486 -2.197445 1.975346 28 1 0 2.928872 -0.204663 0.815939 29 1 0 -2.318692 -2.227388 1.743305 30 1 0 -4.774366 -2.435363 1.911578 31 1 0 -6.235652 -1.054685 0.465950 32 1 0 -5.230492 0.527228 -1.153386 33 1 0 -2.754893 0.717870 -1.326341 34 1 0 2.472717 3.886327 2.220867 35 1 0 3.539728 3.690832 0.830698 36 1 0 3.314232 2.356274 1.959640 37 1 0 -1.856407 3.052355 -0.075781 38 1 0 -1.103118 2.670128 -1.634848 39 1 0 -1.509630 4.350365 -1.229940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819717 0.000000 3 N 2.710161 1.585796 0.000000 4 C 3.015853 2.632594 1.451499 0.000000 5 C 4.444922 3.954630 2.459308 1.519769 0.000000 6 Al 4.116779 3.183883 3.607320 3.830311 4.944362 7 O 2.582927 1.600383 2.672275 3.316510 4.693079 8 C 1.391502 2.734568 3.243507 3.507386 4.673744 9 C 2.398902 4.041492 4.500304 4.461870 5.537447 10 C 2.765489 4.581800 5.170048 4.921776 6.104163 11 C 2.394405 4.100058 4.849442 4.582435 5.927113 12 C 1.386780 2.820747 3.719218 3.669338 5.140690 13 C 5.191527 5.090571 3.701717 2.518019 1.390870 14 C 6.537030 6.317775 4.830755 3.798327 2.408428 15 C 7.163725 6.605657 5.030647 4.298334 2.778783 16 C 6.640553 5.774152 4.199674 3.798730 2.403256 17 C 5.323651 4.399510 2.831900 2.523523 1.390497 18 C 5.100998 4.659682 5.365537 5.429432 6.618529 19 O 5.319812 3.938678 3.944164 4.336111 5.044418 20 C 3.451892 3.032093 2.355803 1.480946 2.454635 21 N 4.007449 3.543853 3.230759 2.617429 3.515610 22 C 5.677060 4.121542 3.662856 4.110583 4.445337 23 H 2.593117 2.915643 2.140491 1.101205 2.148832 24 H 2.151469 2.824850 3.090789 3.603665 4.549978 25 H 3.382198 4.876910 5.192733 5.162154 6.046807 26 H 3.849338 5.665280 6.205435 5.859914 6.950817 27 H 3.376827 4.963515 5.724563 5.345840 6.670678 28 H 2.140100 2.964626 3.931572 3.893353 5.384937 29 H 4.940978 5.213736 4.042500 2.713968 2.150156 30 H 7.243777 7.216042 5.784791 4.662395 3.389525 31 H 8.234893 7.664158 6.083135 5.382317 3.862777 32 H 7.412954 6.356307 4.831254 4.665231 3.384506 33 H 5.163635 3.918870 2.473956 2.703504 2.135876 34 H 6.027629 5.552144 6.055505 5.968819 7.003847 35 H 5.528792 5.000375 5.910696 6.191657 7.425796 36 H 4.771516 4.737450 5.523056 5.442780 6.722546 37 H 5.849314 4.475170 3.690689 3.768971 3.828426 38 H 5.145147 3.456056 2.949078 3.707293 4.074084 39 H 6.700659 5.072423 4.644649 5.155507 5.350496 6 7 8 9 10 6 Al 0.000000 7 O 1.804868 0.000000 8 C 5.439180 3.880199 0.000000 9 C 6.438214 4.978300 1.387867 0.000000 10 C 6.376190 5.110717 2.406991 1.391368 0.000000 11 C 5.294019 4.211806 2.782925 2.409641 1.389139 12 C 4.014574 2.824157 2.419925 2.788965 2.410962 13 C 6.002567 5.808184 5.231656 5.802278 6.276952 14 C 7.130146 7.055391 6.495247 7.042106 7.572861 15 C 7.351964 7.355615 7.175148 7.906940 8.553636 16 C 6.516523 6.510166 6.776563 7.712039 8.425267 17 C 5.260908 5.133854 5.579339 6.601779 7.285411 18 C 1.937007 3.089866 6.490249 7.240724 6.830886 19 O 1.711189 2.962509 6.507559 7.659482 7.801602 20 C 2.797343 2.933732 4.355222 5.216014 5.322118 21 N 2.098866 2.878395 5.117667 5.934188 5.835694 22 C 2.850973 3.661820 6.670635 7.901678 8.245434 23 H 4.418701 3.688492 2.854024 3.568689 3.980347 24 H 5.853377 4.258348 1.084973 2.152582 3.394065 25 H 7.450022 5.958862 2.143569 1.083721 2.151192 26 H 7.356527 6.157146 3.388189 2.147942 1.083852 27 H 5.622451 4.793316 3.866745 3.392368 2.148379 28 H 3.227852 2.355975 3.394772 3.871383 3.399366 29 H 6.143117 5.877777 4.925652 5.264396 5.585879 30 H 8.003411 7.941444 7.114263 7.485751 7.944963 31 H 8.354478 8.414816 8.198896 8.895100 9.557767 32 H 7.011234 7.065898 7.571002 8.585252 9.352878 33 H 4.773015 4.612276 5.540930 6.712859 7.430944 34 H 2.545118 4.022591 7.403886 8.128286 7.671812 35 H 2.549598 3.405540 6.910767 7.693649 7.313325 36 H 2.555307 3.271961 6.129209 6.696776 6.114186 37 H 3.231448 4.135077 6.776514 7.931362 8.249045 38 H 3.150693 3.377801 6.005882 7.305909 7.807897 39 H 3.713109 4.592677 7.677593 8.938954 9.310043 11 12 13 14 15 11 C 0.000000 12 C 1.390931 0.000000 13 C 6.240944 5.727431 0.000000 14 C 7.605131 7.115120 1.388952 0.000000 15 C 8.538895 7.878488 2.404910 1.389390 0.000000 16 C 8.310295 7.461050 2.775723 2.406500 1.390154 17 C 7.086071 6.154531 2.409708 2.784068 2.410036 18 C 5.532411 4.495631 7.502100 8.670471 9.032472 19 O 6.840049 5.516571 6.228397 7.123458 7.023598 20 C 4.612257 3.616324 3.272366 4.484337 4.981695 21 N 4.892666 3.863907 4.270617 5.396230 5.840424 22 C 7.460334 6.141561 5.687758 6.393876 6.066680 23 H 3.797736 3.148089 2.625102 3.998429 4.775522 24 H 3.867797 3.399588 5.184777 6.330769 6.862782 25 H 3.392479 3.872667 6.186488 7.312860 8.184340 26 H 2.146818 3.392178 6.962561 8.202541 9.270027 27 H 1.083820 2.144430 6.903031 8.253860 9.244039 28 H 2.161170 1.082669 6.062246 7.438255 8.133256 29 H 5.598827 5.295430 1.085836 2.147813 3.388916 30 H 8.058286 7.728474 2.145378 1.083844 2.149917 31 H 9.583157 8.953310 3.387151 2.146712 1.083996 32 H 9.218610 8.292169 3.859626 3.389243 2.148569 33 H 7.148063 6.068545 3.383190 3.866529 3.399335 34 H 6.358081 5.392586 7.812053 8.890646 9.223424 35 H 6.028477 4.978482 8.396120 9.574631 9.873683 36 H 4.759828 3.909905 7.474235 8.711616 9.232624 37 H 7.502010 6.270957 4.943660 5.544231 5.218728 38 H 7.161909 5.830836 5.420324 6.161460 5.809396 39 H 8.517555 7.182061 6.573346 7.140681 6.645827 16 17 18 19 20 16 C 0.000000 17 C 1.388725 0.000000 18 C 8.313138 7.087978 0.000000 19 O 5.999141 4.904180 3.198310 0.000000 20 C 4.486181 3.279192 4.239161 3.467502 0.000000 21 N 5.313023 4.168531 3.289619 2.923338 1.153799 22 C 4.921547 3.962100 4.545247 1.396611 3.572221 23 H 4.528964 3.383059 5.778237 5.214364 2.073489 24 H 6.393984 5.263627 7.119896 6.682031 4.703443 25 H 8.076381 7.074993 8.315449 8.593805 6.077409 26 H 9.258765 8.183300 7.675622 8.820537 6.240149 27 H 9.070060 7.863677 5.505876 7.259970 5.134495 28 H 7.640396 6.311181 3.445421 4.854591 3.437370 29 H 3.861538 3.393366 7.450172 6.642219 3.352030 30 H 3.390616 3.867890 9.438713 8.083961 5.286026 31 H 2.149443 3.392134 10.026274 7.927576 6.028392 32 H 1.083907 2.143237 8.848757 6.251213 5.290140 33 H 2.160173 1.082744 6.680506 4.226664 3.350165 34 H 8.550005 7.424039 1.093985 3.418846 4.634662 35 H 9.062916 7.808972 1.094363 3.578911 5.125119 36 H 8.635049 7.387061 1.094832 4.077318 4.290922 37 H 4.178504 3.342694 4.901825 2.072349 3.171549 38 H 4.579124 3.519857 5.002152 2.078198 3.559221 39 H 5.440409 4.671162 5.209264 2.044865 4.646459 21 22 23 24 25 21 N 0.000000 22 C 3.391548 0.000000 23 H 3.132790 5.144270 0.000000 24 H 5.577610 6.645220 3.129986 0.000000 25 H 6.879880 8.733001 4.250610 2.477565 0.000000 26 H 6.729689 9.283380 4.858210 4.289135 2.476737 27 H 5.220493 8.012199 4.589067 4.951610 4.288597 28 H 3.359357 5.674877 3.610943 4.283772 4.955030 29 H 4.307804 6.304992 2.397103 5.054027 5.644173 30 H 6.155722 7.409652 4.681515 7.000774 7.674809 31 H 6.840571 6.902822 5.838367 7.846558 9.111634 32 H 6.026271 5.022914 5.477490 7.106393 8.938784 33 H 4.115885 3.183667 3.701528 5.174825 7.245994 34 H 3.545732 4.739079 6.375439 8.029667 9.200662 35 H 4.257186 4.960855 6.552365 7.503916 8.760492 36 H 3.419437 5.346658 5.582560 6.890606 7.780260 37 H 3.061206 1.100461 4.824937 6.772814 8.735566 38 H 3.683744 1.098856 4.738700 5.845926 8.069873 39 H 4.410232 1.094963 6.208449 7.591706 9.753662 26 27 28 29 30 26 H 0.000000 27 H 2.474542 0.000000 28 H 4.296210 2.488504 0.000000 29 H 6.169272 6.188602 5.699855 0.000000 30 H 8.456119 8.643363 8.094215 2.470203 0.000000 31 H 10.236603 10.277022 9.210512 4.283626 2.476181 32 H 10.218909 9.997481 8.425504 4.945433 4.287074 33 H 8.402437 7.951705 6.143746 4.276394 4.950280 34 H 8.476485 6.245988 4.349494 7.782234 9.621832 35 H 8.162464 6.007340 3.943126 8.377306 10.383772 36 H 6.875727 4.586990 2.831069 7.265438 9.401463 37 H 9.246136 8.031661 5.856810 5.603433 6.525269 38 H 8.869055 7.836695 5.525190 6.072495 7.219504 39 H 10.355194 9.057568 6.680883 7.263717 8.159273 31 32 33 34 35 31 H 0.000000 32 H 2.476901 0.000000 33 H 4.297667 2.488946 0.000000 34 H 10.165089 9.055858 7.067511 0.000000 35 H 10.872489 9.532143 7.287906 1.763321 0.000000 36 H 10.250173 9.276242 7.093400 1.765630 1.762499 37 H 6.028186 4.349937 2.796604 4.971058 5.508868 38 H 6.680605 4.675366 2.575820 5.397433 5.355070 39 H 7.377390 5.335453 3.841222 5.289848 5.493380 36 37 38 39 36 H 0.000000 37 H 5.600266 0.000000 38 H 5.703669 1.773199 0.000000 39 H 6.117145 1.771205 1.775500 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2883233 0.2195107 0.1472456 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.3669514209 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.3359169576 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46523997 A.U. after 6 cycles Convg = 0.4007D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14746399D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013763 0.000002975 -0.000001859 2 16 -0.000011998 0.000016620 0.000030422 3 7 -0.000006944 -0.000029382 -0.000015489 4 6 -0.000015623 -0.000019964 -0.000014632 5 6 -0.000015618 -0.000027438 -0.000015364 6 13 -0.000085406 -0.000015120 0.000108554 7 8 -0.000038485 0.000000421 0.000053033 8 6 -0.000113842 -0.000006141 0.000090015 9 6 -0.000064646 -0.000001567 0.000066637 10 6 0.000110848 0.000020251 -0.000065358 11 6 0.000238134 0.000028127 -0.000157872 12 6 0.000182313 0.000023780 -0.000131864 13 6 -0.000010603 0.000009196 0.000023152 14 6 -0.000009824 0.000028434 0.000050340 15 6 -0.000013954 0.000010169 0.000036419 16 6 -0.000018623 -0.000029474 -0.000004480 17 6 -0.000019049 -0.000046106 -0.000029801 18 6 -0.000087459 -0.000079792 0.000161955 19 8 0.000052774 0.000042848 -0.000028783 20 6 -0.000055284 0.000001388 -0.000019355 21 7 -0.000131864 0.000026961 -0.000014602 22 6 0.000110245 0.000048172 -0.000112789 23 1 -0.000000690 -0.000000888 0.000000193 24 1 -0.000019258 -0.000000781 0.000019420 25 1 -0.000013506 0.000000836 0.000013284 26 1 0.000012717 0.000001960 -0.000007519 27 1 0.000030014 0.000002937 -0.000024869 28 1 0.000022392 0.000000003 -0.000017501 29 1 -0.000000527 0.000002252 0.000003062 30 1 -0.000000409 0.000005205 0.000006885 31 1 -0.000001024 0.000002347 0.000004993 32 1 -0.000001955 -0.000003688 -0.000001193 33 1 -0.000001821 -0.000005855 -0.000004751 34 1 -0.000010680 -0.000005886 0.000012721 35 1 0.000000057 -0.000009287 0.000019559 36 1 -0.000014297 -0.000010255 0.000017887 37 1 -0.000027646 0.000001996 0.000021204 38 1 0.000016194 -0.000030837 -0.000032421 39 1 0.000001583 0.000045585 -0.000039231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238134 RMS 0.000052796 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000204 Magnitude of corrector gradient = 0.0005617187 Magnitude of analytic gradient = 0.0005710803 Magnitude of difference = 0.0000863198 Angle between gradients (degrees)= 8.6890 Pt 40 Step number 5 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17084 NET REACTION COORDINATE UP TO THIS POINT = 6.80731 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.916242 -1.379920 -0.657933 2 16 0 1.094544 0.006439 -1.503163 3 7 0 -0.450479 -0.172850 -1.194090 4 6 0 -0.885292 -0.584305 0.128224 5 6 0 -2.396311 -0.728703 0.203902 6 13 0 1.298818 2.550613 0.400864 7 8 0 1.787030 1.199445 -0.691742 8 6 0 1.636564 -2.650733 -1.151174 9 6 0 2.177563 -3.760399 -0.517073 10 6 0 2.981398 -3.596628 0.606824 11 6 0 3.252148 -2.323094 1.091100 12 6 0 2.724316 -1.204178 0.455345 13 6 0 -2.959302 -1.617618 1.113527 14 6 0 -4.339993 -1.734591 1.209274 15 6 0 -5.158661 -0.961406 0.395401 16 6 0 -4.594397 -0.075399 -0.515171 17 6 0 -3.214248 0.043048 -0.613923 18 6 0 2.795440 3.175409 1.460059 19 8 0 0.131781 3.616260 -0.255389 20 6 0 -0.435613 0.462335 1.074404 21 7 0 0.057720 1.360819 1.604100 22 6 0 -1.125994 3.410575 -0.826699 23 1 0 -0.416228 -1.520695 0.468501 24 1 0 0.993850 -2.769349 -2.017268 25 1 0 1.970847 -4.753089 -0.899626 26 1 0 3.401243 -4.464695 1.101730 27 1 0 3.881753 -2.195582 1.964087 28 1 0 2.940555 -0.203408 0.807289 29 1 0 -2.318974 -2.226246 1.744873 30 1 0 -4.774646 -2.432806 1.915175 31 1 0 -6.236257 -1.053530 0.468532 32 1 0 -5.231485 0.525348 -1.153980 33 1 0 -2.755832 0.714929 -1.328629 34 1 0 2.467549 3.883401 2.226912 35 1 0 3.539586 3.685777 0.840839 36 1 0 3.306503 2.351495 1.968708 37 1 0 -1.857104 3.060652 -0.082200 38 1 0 -1.098470 2.667997 -1.636353 39 1 0 -1.501642 4.351699 -1.241946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819778 0.000000 3 N 2.710323 1.585802 0.000000 4 C 3.016560 2.632518 1.451507 0.000000 5 C 4.445780 3.954817 2.459597 1.519789 0.000000 6 Al 4.117201 3.184315 3.608485 3.830453 4.944359 7 O 2.582821 1.600377 2.672451 3.315933 4.692576 8 C 1.391572 2.734639 3.239984 3.502391 4.668460 9 C 2.398919 4.041581 4.498385 4.459267 5.534557 10 C 2.765495 4.581961 5.171396 4.924880 6.107954 11 C 2.394439 4.100266 4.853359 4.590090 5.935848 12 C 1.386815 2.820905 3.723385 3.677026 5.148799 13 C 5.192831 5.091001 3.702248 2.517951 1.390880 14 C 6.538556 6.318440 4.831512 3.798261 2.408419 15 C 7.165118 6.606348 5.031429 4.298288 2.778740 16 C 6.641579 5.774675 4.200296 3.798737 2.403217 17 C 5.324350 4.399747 2.832247 2.523568 1.390488 18 C 5.099989 4.660054 5.365756 5.427432 6.616215 19 O 5.320541 3.938865 3.946839 4.338933 5.047861 20 C 3.453420 3.032007 2.355789 1.480852 2.453708 21 N 4.010304 3.544634 3.231141 2.617439 3.514103 22 C 5.677369 4.120259 3.665001 4.114473 4.450783 23 H 2.594048 2.915824 2.140577 1.101197 2.148952 24 H 2.151538 2.824791 3.083102 3.592872 4.537734 25 H 3.382258 4.877015 5.189231 5.156817 6.040325 26 H 3.849348 5.665455 6.206971 5.863405 6.955241 27 H 3.376911 4.963795 5.730075 5.356428 6.683119 28 H 2.140157 2.964791 3.937711 3.904269 5.396495 29 H 4.942347 5.214089 4.042921 2.713847 2.150164 30 H 7.245511 7.216810 5.785616 4.662320 3.389528 31 H 8.236424 7.664969 6.084006 5.382268 3.862735 32 H 7.413913 6.356872 4.831884 4.665273 3.384479 33 H 5.163961 3.918904 2.474046 2.703581 2.135879 34 H 6.027339 5.552426 6.055684 5.967112 7.001514 35 H 5.526558 5.001010 5.911900 6.190393 7.424836 36 H 4.770275 4.737715 5.521823 5.438515 6.717459 37 H 5.855620 4.478792 3.697354 3.778149 3.838203 38 H 5.141150 3.451222 2.947185 3.706298 4.075352 39 H 6.698840 5.068500 4.645296 5.159592 5.357368 6 7 8 9 10 6 Al 0.000000 7 O 1.804935 0.000000 8 C 5.438464 3.880411 0.000000 9 C 6.437675 4.978261 1.387848 0.000000 10 C 6.376681 5.110295 2.407042 1.391444 0.000000 11 C 5.295747 4.211102 2.783029 2.409730 1.389143 12 C 4.016649 2.823423 2.420047 2.789050 2.410986 13 C 6.001135 5.807108 5.226680 5.799806 6.282129 14 C 7.128301 7.054278 6.490783 7.040079 7.578449 15 C 7.350738 7.354847 7.170830 7.904882 8.558601 16 C 6.516521 6.509916 6.772129 7.709648 8.429152 17 C 5.261695 5.133818 5.574538 6.599032 7.288587 18 C 1.937045 3.090561 6.488872 7.238525 6.828109 19 O 1.711212 2.961629 6.507074 7.659556 7.803172 20 C 2.796928 2.933042 4.351817 5.214688 5.326329 21 N 2.098502 2.878792 5.116330 5.934643 5.841125 22 C 2.850642 3.659647 6.669068 7.901407 8.247822 23 H 4.418314 3.687773 2.848559 3.565864 3.984030 24 H 5.851697 4.258813 1.085021 2.152659 3.394200 25 H 7.448956 5.958999 2.143577 1.083749 2.151280 26 H 7.357034 6.156680 3.388234 2.148011 1.083855 27 H 5.625085 4.792442 3.866896 3.392502 2.148425 28 H 3.231890 2.354934 3.394903 3.871469 3.399382 29 H 6.141103 5.876369 4.920727 5.262022 5.591694 30 H 8.000911 7.940079 7.110106 7.484087 7.951257 31 H 8.352950 8.413992 8.194866 8.893308 9.563035 32 H 7.011711 7.065947 7.566875 8.582964 9.356418 33 H 4.775046 4.612805 5.536454 6.710110 7.433123 34 H 2.544938 4.023091 7.402493 8.126575 7.670695 35 H 2.550141 3.406186 6.909484 7.690550 7.307514 36 H 2.555110 3.273227 6.127369 6.693942 6.110695 37 H 3.233162 4.137069 6.779996 7.936900 8.258646 38 H 3.148177 3.372691 6.000392 7.301332 7.805299 39 H 3.712858 4.588550 7.674023 8.936897 9.310827 11 12 13 14 15 11 C 0.000000 12 C 1.390958 0.000000 13 C 6.251424 5.736519 0.000000 14 C 7.615832 7.124199 1.388941 0.000000 15 C 8.548678 7.886942 2.404891 1.389396 0.000000 16 C 8.318684 7.468575 2.775722 2.406522 1.390160 17 C 7.093660 6.161611 2.409750 2.784125 2.410064 18 C 5.529760 4.493917 7.497350 8.665183 9.028536 19 O 6.842927 5.519330 6.230747 7.125560 7.026190 20 C 4.621523 3.625693 3.270588 4.482060 4.979485 21 N 4.902933 3.874220 4.267806 5.392339 5.836464 22 C 7.464653 6.145281 5.692823 6.399040 6.072081 23 H 3.806370 3.156481 2.625391 3.998803 4.775858 24 H 3.867945 3.399719 5.172597 6.319112 6.851498 25 H 3.392580 3.872781 6.179832 7.306537 8.178253 26 H 2.146811 3.392199 6.968681 8.209249 9.275985 27 H 1.083867 2.144491 6.917913 8.269181 9.258134 28 H 2.161181 1.082665 6.074709 7.450671 8.145030 29 H 5.610186 5.304929 1.085839 2.147815 3.388911 30 H 8.069731 7.737898 2.145378 1.083847 2.149930 31 H 9.593186 8.961849 3.387130 2.146709 1.083996 32 H 9.226377 8.299154 3.859626 3.389256 2.148564 33 H 7.154054 6.074336 3.383239 3.866609 3.399407 34 H 6.358164 5.393314 7.807147 8.884821 9.218767 35 H 6.020945 4.972417 8.392610 9.570992 9.871891 36 H 4.756568 3.907944 7.466292 8.702973 9.225488 37 H 7.514373 6.282288 4.952859 5.552206 5.225450 38 H 7.160856 5.829462 5.421349 6.163428 5.812550 39 H 8.520240 7.183822 6.580712 7.148961 6.654606 16 17 18 19 20 16 C 0.000000 17 C 1.388738 0.000000 18 C 8.311377 7.087273 0.000000 19 O 6.002716 4.908391 3.198780 0.000000 20 C 4.484573 3.278272 4.236649 3.469514 0.000000 21 N 5.310012 4.166764 3.287643 2.924072 1.153788 22 C 4.927362 3.968163 4.545571 1.396674 3.575324 23 H 4.529193 3.383172 5.775066 5.216574 2.073621 24 H 6.382959 5.252337 7.118825 6.680074 4.695272 25 H 8.070379 7.068930 8.313191 8.593207 6.073589 26 H 9.263399 8.187060 7.672456 8.822301 6.244825 27 H 9.082236 7.874695 5.502877 7.264012 5.147398 28 H 7.651196 6.321566 3.444353 4.858844 3.451532 29 H 3.861540 3.393395 7.444207 6.643954 3.350380 30 H 3.390640 3.867950 9.432148 8.085517 5.283555 31 H 2.149445 3.392157 10.021906 7.929875 6.025977 32 H 1.083908 2.143249 8.848025 6.255064 5.288672 33 H 2.160244 1.082762 6.681868 4.231770 3.349894 34 H 8.547643 7.423036 1.093997 3.418917 4.632528 35 H 9.063492 7.810255 1.094377 3.580458 5.123215 36 H 8.630394 7.383706 1.094871 4.077389 4.286273 37 H 4.185099 3.351194 4.902846 2.072284 3.179563 38 H 4.583097 3.523100 5.000777 2.078409 3.557038 39 H 5.449086 4.678878 5.210510 2.045052 4.650704 21 22 23 24 25 21 N 0.000000 22 C 3.392855 0.000000 23 H 3.133262 5.147693 0.000000 24 H 5.572157 6.640984 3.118735 0.000000 25 H 6.878122 8.731618 4.244793 2.477674 0.000000 26 H 6.735588 9.286259 4.862222 4.289276 2.476819 27 H 5.234578 8.018417 4.600531 4.951805 4.288736 28 H 3.375271 5.680460 3.621880 4.283904 4.955147 29 H 4.305290 6.309512 2.397367 5.042168 5.637452 30 H 6.151433 7.414557 4.681946 6.989486 7.668669 31 H 6.836135 6.908014 5.838748 7.835667 9.105775 32 H 6.023346 5.028589 5.477722 7.096132 8.933094 33 H 4.115112 3.189799 3.701546 5.164740 7.240494 34 H 3.543810 4.739373 6.372788 8.027698 9.198419 35 H 4.255748 4.962263 6.549385 7.504546 8.758117 36 H 3.415988 5.346306 5.577025 6.889080 7.777303 37 H 3.065875 1.100568 4.834060 6.772100 8.739333 38 H 3.680492 1.098963 4.737194 5.838462 8.064489 39 H 4.413270 1.095105 6.211986 7.585376 9.750514 26 27 28 29 30 26 H 0.000000 27 H 2.474555 0.000000 28 H 4.296218 2.488532 0.000000 29 H 6.176178 6.204676 5.712581 0.000000 30 H 8.463772 8.659787 8.106908 2.470222 0.000000 31 H 10.242968 10.291506 9.222329 4.283622 2.476184 32 H 10.223148 10.008841 8.435633 4.945436 4.287085 33 H 8.405042 7.960564 6.152586 4.276420 4.950365 34 H 8.475171 6.246846 4.352135 7.776306 9.614627 35 H 8.155820 5.997428 3.935191 8.372097 10.378714 36 H 6.871759 4.583322 2.830255 7.256156 9.391346 37 H 9.256498 8.046724 5.870504 5.612736 6.532966 38 H 8.866781 7.837103 5.525403 6.072555 7.221206 39 H 10.356636 9.062366 6.684421 7.270384 8.167587 31 32 33 34 35 31 H 0.000000 32 H 2.476887 0.000000 33 H 4.297743 2.489036 0.000000 34 H 10.159794 9.054395 7.068578 0.000000 35 H 10.870453 9.534112 7.291421 1.763382 0.000000 36 H 10.242510 9.272715 7.092439 1.765573 1.762590 37 H 6.033803 4.354643 2.804231 4.971070 5.510630 38 H 6.684097 4.680324 2.579925 5.396157 5.355737 39 H 7.386394 5.344195 3.847935 5.292141 5.495037 36 37 38 39 36 H 0.000000 37 H 5.601069 0.000000 38 H 5.700915 1.773442 0.000000 39 H 6.117792 1.771488 1.775657 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2883499 0.2193835 0.1471975 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.1801408366 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.1491287120 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46526877 A.U. after 9 cycles Convg = 0.6568D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14711740D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027181 -0.000004382 0.000020566 2 16 -0.000016697 0.000012107 0.000035951 3 7 -0.000008303 -0.000023391 -0.000008174 4 6 -0.000017267 -0.000015528 -0.000007202 5 6 -0.000018393 -0.000025454 -0.000009800 6 13 -0.000076689 -0.000011484 0.000097191 7 8 -0.000038140 -0.000001188 0.000049930 8 6 -0.000113739 0.000007063 0.000091429 9 6 -0.000041275 -0.000001947 0.000097050 10 6 0.000092968 0.000027160 -0.000087156 11 6 0.000233194 0.000011654 -0.000158074 12 6 0.000158034 0.000018768 -0.000157703 13 6 -0.000011116 0.000007476 0.000018244 14 6 -0.000012805 0.000020946 0.000040335 15 6 -0.000014036 0.000006700 0.000024999 16 6 -0.000019222 -0.000029193 -0.000004664 17 6 -0.000018297 -0.000040353 -0.000024551 18 6 -0.000065237 -0.000079495 0.000140877 19 8 0.000035577 0.000041020 -0.000024105 20 6 -0.000048620 0.000012483 -0.000009703 21 7 -0.000122283 0.000018384 -0.000015920 22 6 0.000051308 0.000058422 -0.000110817 23 1 -0.000002088 0.000000609 0.000000454 24 1 -0.000001437 0.000005816 0.000044208 25 1 -0.000007182 0.000013523 0.000024284 26 1 0.000010262 0.000001921 -0.000010547 27 1 0.000012763 -0.000003636 -0.000050330 28 1 0.000018726 -0.000009795 -0.000028427 29 1 -0.000001119 0.000002134 0.000002550 30 1 0.000000154 0.000005718 0.000004167 31 1 -0.000000435 0.000002012 0.000003410 32 1 -0.000001304 -0.000003656 -0.000001080 33 1 -0.000002605 -0.000007755 -0.000002893 34 1 -0.000006725 -0.000006107 0.000008191 35 1 -0.000011182 -0.000015492 0.000027508 36 1 -0.000020821 0.000001947 0.000006639 37 1 0.000024923 0.000019132 -0.000045289 38 1 0.000002477 0.000018992 0.000012612 39 1 0.000029451 -0.000035128 0.000005841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233194 RMS 0.000050323 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.916214 -1.379935 -0.657912 2 16 0 1.094498 0.006428 -1.503126 3 7 0 -0.450517 -0.172785 -1.193991 4 6 0 -0.885324 -0.584244 0.128323 5 6 0 -2.396342 -0.728665 0.203963 6 13 0 1.298842 2.550613 0.400829 7 8 0 1.787040 1.199429 -0.691753 8 6 0 1.636473 -2.650747 -1.151037 9 6 0 2.177527 -3.760402 -0.516970 10 6 0 2.981472 -3.596627 0.606772 11 6 0 3.252294 -2.323096 1.090927 12 6 0 2.724419 -1.204191 0.455202 13 6 0 -2.959355 -1.617657 1.113490 14 6 0 -4.340049 -1.734687 1.209132 15 6 0 -5.158692 -0.961481 0.395256 16 6 0 -4.594403 -0.075396 -0.515218 17 6 0 -3.214254 0.043101 -0.613872 18 6 0 2.795556 3.175441 1.459833 19 8 0 0.131731 3.616239 -0.255289 20 6 0 -0.435605 0.462387 1.074493 21 7 0 0.057819 1.360832 1.604158 22 6 0 -1.126048 3.410584 -0.826551 23 1 0 -0.416265 -1.520635 0.468598 24 1 0 0.993665 -2.769367 -2.017001 25 1 0 1.970750 -4.753091 -0.899419 26 1 0 3.401355 -4.464688 1.101649 27 1 0 3.882023 -2.195577 1.963765 28 1 0 2.940771 -0.203422 0.807016 29 1 0 -2.319048 -2.226302 1.744840 30 1 0 -4.774722 -2.432960 1.914958 31 1 0 -6.236289 -1.053649 0.468307 32 1 0 -5.231467 0.525364 -1.154037 33 1 0 -2.755810 0.715005 -1.328534 34 1 0 2.467759 3.883360 2.226788 35 1 0 3.539553 3.685895 0.840550 36 1 0 3.306735 2.351528 1.968314 37 1 0 -1.856879 3.059679 -0.082329 38 1 0 -1.098422 2.668790 -1.636871 39 1 0 -1.502103 4.351901 -1.240794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819781 0.000000 3 N 2.710351 1.585797 0.000000 4 C 3.016605 2.632530 1.451507 0.000000 5 C 4.445797 3.954804 2.459575 1.519787 0.000000 6 Al 4.117194 3.184287 3.608408 3.830428 4.944371 7 O 2.582818 1.600373 2.672429 3.315953 4.692604 8 C 1.391542 2.734644 3.240010 3.502379 4.668407 9 C 2.398911 4.041592 4.498441 4.459310 5.534569 10 C 2.765489 4.581959 5.171459 4.924985 6.108055 11 C 2.394390 4.100229 4.853401 4.590218 5.935992 12 C 1.386760 2.820866 3.723419 3.677149 5.148925 13 C 5.192836 5.090978 3.702215 2.517955 1.390874 14 C 6.538541 6.318395 4.831459 3.798261 2.408411 15 C 7.165093 6.606292 5.031368 4.298283 2.778737 16 C 6.641560 5.774621 4.200239 3.798728 2.403218 17 C 5.324347 4.399711 2.832205 2.523555 1.390487 18 C 5.099955 4.659976 5.365669 5.427434 6.616272 19 O 5.320548 3.938878 3.946756 4.338850 5.047797 20 C 3.453466 3.032034 2.355777 1.480852 2.453755 21 N 4.010286 3.544620 3.231103 2.617428 3.514178 22 C 5.677399 4.120298 3.664954 4.114411 4.450728 23 H 2.594086 2.915823 2.140578 1.101196 2.148942 24 H 2.151451 2.824760 3.083057 3.592739 4.537542 25 H 3.382231 4.877018 5.189269 5.156812 6.040278 26 H 3.849338 5.665450 6.207038 5.863517 6.955358 27 H 3.376813 4.963714 5.730097 5.356570 6.683307 28 H 2.140073 2.964712 3.937741 3.904440 5.396695 29 H 4.942368 5.214083 4.042904 2.713862 2.150162 30 H 7.245491 7.216762 5.785560 4.662320 3.389517 31 H 8.236390 7.664903 6.083939 5.382262 3.862730 32 H 7.413882 6.356807 4.831821 4.665258 3.384478 33 H 5.163944 3.918857 2.473995 2.703553 2.135871 34 H 6.027269 5.552361 6.055607 5.967094 7.001576 35 H 5.526595 5.000959 5.911804 6.190387 7.424852 36 H 4.770161 4.737551 5.521710 5.438538 6.717560 37 H 5.854716 4.477905 3.696279 3.777098 3.837256 38 H 5.141844 3.451805 2.947961 3.707230 4.076268 39 H 6.699147 5.068953 4.645515 5.159498 5.357156 6 7 8 9 10 6 Al 0.000000 7 O 1.804930 0.000000 8 C 5.438422 3.880395 0.000000 9 C 6.437652 4.978248 1.387846 0.000000 10 C 6.376694 5.110283 2.406991 1.391383 0.000000 11 C 5.295777 4.211069 2.782918 2.409627 1.389112 12 C 4.016687 2.823397 2.419949 2.788983 2.410976 13 C 6.001217 5.807163 5.226566 5.799769 6.282238 14 C 7.128411 7.054333 6.490638 7.040010 7.578543 15 C 7.350823 7.354884 7.170698 7.904823 8.558680 16 C 6.516549 6.509928 6.772040 7.709625 8.429224 17 C 5.261680 5.133819 5.574488 6.599040 7.288663 18 C 1.937022 3.090478 6.488804 7.238483 6.828117 19 O 1.711198 2.961675 6.507052 7.659543 7.803180 20 C 2.796930 2.933088 4.351792 5.214706 5.326422 21 N 2.098504 2.878795 5.116250 5.934592 5.841141 22 C 2.850633 3.659707 6.669074 7.901423 8.247857 23 H 4.418286 3.687779 2.848527 3.565902 3.984150 24 H 5.851600 4.258763 1.084973 2.152620 3.394101 25 H 7.448907 5.958974 2.143573 1.083723 2.151181 26 H 7.357049 6.156665 3.388183 2.147953 1.083852 27 H 5.625114 4.792368 3.866738 3.392349 2.148340 28 H 3.231970 2.354866 3.394784 3.871380 3.399352 29 H 6.141207 5.876443 4.920611 5.261980 5.591825 30 H 8.001049 7.940146 7.109936 7.483993 7.951353 31 H 8.353051 8.414030 8.194716 8.893232 9.563107 32 H 7.011718 7.065940 7.566789 8.582939 9.356475 33 H 4.774973 4.612770 5.536420 6.710121 7.433168 34 H 2.544937 4.023027 7.402384 8.126472 7.670630 35 H 2.550099 3.406137 6.909498 7.690599 7.307615 36 H 2.555050 3.273036 6.127225 6.693836 6.110659 37 H 3.232827 4.136433 6.778983 7.935922 8.257779 38 H 3.148502 3.373153 6.001097 7.302091 7.806083 39 H 3.712796 4.588898 7.674359 8.937172 9.311017 11 12 13 14 15 11 C 0.000000 12 C 1.390952 0.000000 13 C 6.251619 5.736687 0.000000 14 C 7.616027 7.124362 1.388941 0.000000 15 C 8.548839 7.887074 2.404893 1.389395 0.000000 16 C 8.318805 7.468671 2.775724 2.406517 1.390155 17 C 7.093763 6.161695 2.409744 2.784113 2.410055 18 C 5.529793 4.493942 7.497516 8.665395 9.028706 19 O 6.842946 5.519363 6.230733 7.125571 7.026188 20 C 4.621665 3.625845 3.270691 4.482181 4.979590 21 N 4.903000 3.874299 4.267961 5.392543 5.836658 22 C 7.464696 6.145334 5.692800 6.399032 6.072066 23 H 3.806516 3.156614 2.625377 3.998785 4.775840 24 H 3.867787 3.399569 5.172308 6.318781 6.851199 25 H 3.392449 3.872688 6.179700 7.306363 8.178108 26 H 2.146800 3.392194 6.968814 8.209373 9.276091 27 H 1.083820 2.144448 6.918194 8.269483 9.258388 28 H 2.161173 1.082644 6.074987 7.450960 8.145275 29 H 5.610422 5.305133 1.085838 2.147815 3.388912 30 H 8.069950 7.738080 2.145374 1.083844 2.149925 31 H 9.593350 8.961981 3.387132 2.146709 1.083995 32 H 9.226473 8.299225 3.859626 3.389252 2.148561 33 H 7.154102 6.074367 3.383227 3.866594 3.399397 34 H 6.358127 5.393289 7.807316 8.885061 9.218989 35 H 6.021061 4.972512 8.392733 9.571138 9.871974 36 H 4.756562 3.907907 7.466528 8.703265 9.225726 37 H 7.513618 6.281546 4.952061 5.551571 5.224920 38 H 7.161602 5.830168 5.422286 6.164292 5.813279 39 H 8.520375 7.184012 6.580414 7.148610 6.654272 16 17 18 19 20 16 C 0.000000 17 C 1.388735 0.000000 18 C 8.311454 7.087287 0.000000 19 O 6.002673 4.908311 3.198736 0.000000 20 C 4.484640 3.278302 4.236691 3.469434 0.000000 21 N 5.310148 4.166837 3.287680 2.924016 1.153783 22 C 4.927319 3.968095 4.545528 1.396655 3.575268 23 H 4.529177 3.383157 5.775074 5.216492 2.073610 24 H 6.382737 5.252173 7.118703 6.680009 4.695144 25 H 8.070297 7.068894 8.313122 8.593171 6.073557 26 H 9.263493 8.187152 7.672475 8.822308 6.244924 27 H 9.082418 7.874835 5.502926 7.264027 5.147571 28 H 7.651375 6.321711 3.444412 4.858910 3.451776 29 H 3.861541 3.393391 7.444410 6.643954 3.350489 30 H 3.390631 3.867935 9.432414 8.085547 5.283688 31 H 2.149439 3.392147 10.022103 7.929888 6.026090 32 H 1.083907 2.143247 8.848070 6.255010 5.288725 33 H 2.160241 1.082759 6.681797 4.231656 3.349881 34 H 8.547776 7.423086 1.093993 3.418930 4.632533 35 H 9.063480 7.810199 1.094352 3.580358 5.123242 36 H 8.630521 7.383754 1.094846 4.077322 4.286360 37 H 4.184510 3.350336 4.902736 2.072256 3.178708 38 H 4.583727 3.523850 5.000934 2.078390 3.557954 39 H 5.448829 4.678702 5.210309 2.044953 4.650407 21 22 23 24 25 21 N 0.000000 22 C 3.392841 0.000000 23 H 3.133226 5.147633 0.000000 24 H 5.571996 6.640944 3.118563 0.000000 25 H 6.878028 8.731613 4.244772 2.477670 0.000000 26 H 6.735610 9.286294 4.862348 4.289180 2.476707 27 H 5.234682 8.018458 4.600690 4.951600 4.288550 28 H 3.375461 5.680545 3.622053 4.283732 4.955033 29 H 4.305441 6.309499 2.397361 5.041868 5.637299 30 H 6.151660 7.414560 4.681927 6.989117 7.668450 31 H 6.836349 6.908009 5.838728 7.835347 9.105605 32 H 6.023470 5.028539 5.477703 7.095930 8.933021 33 H 4.115128 3.189711 3.701519 5.164630 7.240483 34 H 3.543815 4.739393 6.372754 8.027544 9.198287 35 H 4.255759 4.962143 6.549412 7.504502 8.758146 36 H 3.416072 5.346255 5.577054 6.888875 7.777170 37 H 3.065353 1.100507 4.833029 6.770992 8.738293 38 H 3.681293 1.098927 4.738103 5.839082 8.065233 39 H 4.412890 1.095030 6.211903 7.585763 9.750801 26 27 28 29 30 26 H 0.000000 27 H 2.474500 0.000000 28 H 4.296200 2.488515 0.000000 29 H 6.176333 6.205010 5.712903 0.000000 30 H 8.463902 8.660137 8.107232 2.470219 0.000000 31 H 10.243071 10.291774 9.222583 4.283622 2.476181 32 H 10.223227 10.008992 8.435777 4.945436 4.287077 33 H 8.405100 7.960625 6.152651 4.276409 4.950346 34 H 8.475108 6.246823 4.352158 7.776488 9.614919 35 H 8.155935 5.997550 3.935283 8.372277 10.378917 36 H 6.871745 4.583355 2.830250 7.256440 9.391706 37 H 9.255644 8.046068 5.869941 5.611929 6.532385 38 H 8.867582 7.837824 5.526053 6.073535 7.222087 39 H 10.356794 9.062421 6.684580 7.270087 8.167199 31 32 33 34 35 31 H 0.000000 32 H 2.476883 0.000000 33 H 4.297732 2.489034 0.000000 34 H 10.160057 9.054512 7.068554 0.000000 35 H 10.870553 9.534051 7.291276 1.763346 0.000000 36 H 10.242781 9.272802 7.092382 1.765559 1.762552 37 H 6.033398 4.354211 2.803319 4.971214 5.510475 38 H 6.684759 4.680755 2.580559 5.396359 5.355645 39 H 7.386034 5.343975 3.847920 5.291829 5.494893 36 37 38 39 36 H 0.000000 37 H 5.600851 0.000000 38 H 5.701178 1.773317 0.000000 39 H 6.117580 1.771368 1.775583 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2883547 0.2193827 0.1471949 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.1862100619 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.1551980838 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46526887 A.U. after 6 cycles Convg = 0.4642D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14712104D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010112 0.000003373 -0.000001954 2 16 -0.000018376 0.000013331 0.000033043 3 7 -0.000009314 -0.000025098 -0.000009119 4 6 -0.000016705 -0.000016113 -0.000008747 5 6 -0.000016294 -0.000023617 -0.000011950 6 13 -0.000075900 -0.000014603 0.000099182 7 8 -0.000036641 -0.000000040 0.000049473 8 6 -0.000113014 -0.000008115 0.000093650 9 6 -0.000066310 -0.000001289 0.000066582 10 6 0.000111004 0.000018028 -0.000063014 11 6 0.000234010 0.000028226 -0.000159670 12 6 0.000181258 0.000021717 -0.000130458 13 6 -0.000012746 0.000006648 0.000020473 14 6 -0.000012430 0.000021959 0.000040767 15 6 -0.000015112 0.000005323 0.000027592 16 6 -0.000018378 -0.000027679 -0.000006854 17 6 -0.000018126 -0.000040766 -0.000025624 18 6 -0.000076801 -0.000074548 0.000145417 19 8 0.000044818 0.000040898 -0.000022233 20 6 -0.000053257 0.000002012 -0.000015410 21 7 -0.000117136 0.000028485 -0.000009426 22 6 0.000072477 0.000047604 -0.000110237 23 1 -0.000000771 -0.000000577 0.000000567 24 1 -0.000020832 -0.000001578 0.000017363 25 1 -0.000013923 -0.000000497 0.000012470 26 1 0.000012571 0.000001923 -0.000007272 27 1 0.000030946 0.000003492 -0.000022995 28 1 0.000022381 0.000001800 -0.000017409 29 1 -0.000000823 0.000001834 0.000002750 30 1 -0.000000909 0.000003939 0.000005713 31 1 -0.000001301 0.000001551 0.000003758 32 1 -0.000001755 -0.000003356 -0.000001340 33 1 -0.000001501 -0.000004796 -0.000003754 34 1 -0.000008632 -0.000005448 0.000010701 35 1 0.000000058 -0.000008657 0.000017113 36 1 -0.000012984 -0.000008947 0.000015292 37 1 -0.000000025 0.000009150 -0.000012349 38 1 0.000009127 0.000000101 -0.000005635 39 1 0.000011234 0.000004328 -0.000016451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234010 RMS 0.000049754 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000152 Magnitude of corrector gradient = 0.0005380192 Magnitude of analytic gradient = 0.0005381726 Magnitude of difference = 0.0000033409 Angle between gradients (degrees)= 0.3554 Pt 41 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.916189 -1.379944 -0.657904 2 16 0 1.094462 0.006422 -1.503106 3 7 0 -0.450547 -0.172743 -1.193926 4 6 0 -0.885345 -0.584203 0.128392 5 6 0 -2.396361 -0.728632 0.204007 6 13 0 1.298868 2.550615 0.400803 7 8 0 1.787050 1.199423 -0.691773 8 6 0 1.636383 -2.650766 -1.150964 9 6 0 2.177473 -3.760414 -0.516915 10 6 0 2.981525 -3.596624 0.606746 11 6 0 3.252416 -2.323084 1.090834 12 6 0 2.724503 -1.204186 0.455126 13 6 0 -2.959393 -1.617683 1.113464 14 6 0 -4.340088 -1.734759 1.209032 15 6 0 -5.158715 -0.961537 0.395154 16 6 0 -4.594408 -0.075388 -0.515247 17 6 0 -3.214257 0.043150 -0.613829 18 6 0 2.795658 3.175479 1.459674 19 8 0 0.131693 3.616222 -0.255233 20 6 0 -0.435589 0.462421 1.074555 21 7 0 0.057902 1.360841 1.604200 22 6 0 -1.126109 3.410554 -0.826433 23 1 0 -0.416287 -1.520597 0.468661 24 1 0 0.993492 -2.769400 -2.016864 25 1 0 1.970642 -4.753110 -0.899316 26 1 0 3.401436 -4.464679 1.101610 27 1 0 3.882227 -2.195550 1.963609 28 1 0 2.940907 -0.203414 0.806892 29 1 0 -2.319100 -2.226346 1.744810 30 1 0 -4.774777 -2.433082 1.914799 31 1 0 -6.236312 -1.053742 0.468145 32 1 0 -5.231458 0.525385 -1.154068 33 1 0 -2.755797 0.715094 -1.328444 34 1 0 2.467920 3.883367 2.226682 35 1 0 3.539561 3.685979 0.840316 36 1 0 3.306930 2.351574 1.968072 37 1 0 -1.856756 3.059034 -0.082315 38 1 0 -1.098398 2.669212 -1.637167 39 1 0 -1.502473 4.352005 -1.240091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819783 0.000000 3 N 2.710367 1.585795 0.000000 4 C 3.016630 2.632538 1.451506 0.000000 5 C 4.445806 3.954793 2.459557 1.519786 0.000000 6 Al 4.117189 3.184270 3.608365 3.830415 4.944382 7 O 2.582820 1.600372 2.672421 3.315974 4.692627 8 C 1.391542 2.734653 3.240018 3.502363 4.668358 9 C 2.398913 4.041601 4.498468 4.459326 5.534563 10 C 2.765493 4.581967 5.171508 4.925057 6.108129 11 C 2.394389 4.100229 4.853454 4.590323 5.936112 12 C 1.386758 2.820865 3.723465 3.677246 5.149026 13 C 5.192838 5.090962 3.702190 2.517961 1.390874 14 C 6.538528 6.318365 4.831421 3.798265 2.408411 15 C 7.165073 6.606252 5.031324 4.298283 2.778737 16 C 6.641543 5.774582 4.200199 3.798725 2.403219 17 C 5.324342 4.399685 2.832176 2.523549 1.390488 18 C 5.099949 4.659942 5.365634 5.427458 6.616332 19 O 5.320550 3.938880 3.946696 4.338790 5.047744 20 C 3.453488 3.032050 2.355772 1.480853 2.453791 21 N 4.010268 3.544610 3.231085 2.617426 3.514235 22 C 5.677398 4.120308 3.664895 4.114333 4.450641 23 H 2.594104 2.915821 2.140579 1.101196 2.148941 24 H 2.151449 2.824771 3.083035 3.592665 4.537412 25 H 3.382232 4.877027 5.189288 5.156804 6.040237 26 H 3.849342 5.665458 6.207090 5.863594 6.955443 27 H 3.376810 4.963710 5.730157 5.356697 6.683466 28 H 2.140070 2.964706 3.937788 3.904557 5.396829 29 H 4.942378 5.214079 4.042888 2.713871 2.150161 30 H 7.245476 7.216732 5.785522 4.662326 3.389516 31 H 8.236363 7.664857 6.083891 5.382263 3.862731 32 H 7.413859 6.356761 4.831778 4.665253 3.384479 33 H 5.163938 3.918828 2.473970 2.703541 2.135871 34 H 6.027246 5.552334 6.055579 5.967109 7.001642 35 H 5.526624 5.000928 5.911754 6.190402 7.424881 36 H 4.770130 4.737492 5.521688 5.438601 6.717673 37 H 5.854139 4.477363 3.695604 3.776402 3.836609 38 H 5.142213 3.452110 2.948370 3.707735 4.076760 39 H 6.699361 5.069255 4.645646 5.159432 5.356989 6 7 8 9 10 6 Al 0.000000 7 O 1.804928 0.000000 8 C 5.438406 3.880401 0.000000 9 C 6.437643 4.978252 1.387846 0.000000 10 C 6.376700 5.110283 2.406990 1.391381 0.000000 11 C 5.295794 4.211062 2.782911 2.409621 1.389111 12 C 4.016705 2.823391 2.419943 2.788979 2.410977 13 C 6.001282 5.807210 5.226476 5.799726 6.282315 14 C 7.128499 7.054382 6.490520 7.039942 7.578609 15 C 7.350893 7.354917 7.170588 7.904761 8.558736 16 C 6.516575 6.509939 6.771961 7.709591 8.429278 17 C 5.261669 5.133820 5.574442 6.599034 7.288723 18 C 1.937018 3.090439 6.488797 7.238485 6.828134 19 O 1.711198 2.961704 6.507040 7.659534 7.803186 20 C 2.796934 2.933123 4.351773 5.214710 5.326477 21 N 2.098505 2.878802 5.116202 5.934557 5.841143 22 C 2.850635 3.659744 6.669054 7.901407 8.247861 23 H 4.418272 3.687791 2.848494 3.565912 3.984229 24 H 5.851575 4.258774 1.084973 2.152619 3.394098 25 H 7.448892 5.958979 2.143573 1.083723 2.151178 26 H 7.357056 6.156665 3.388183 2.147952 1.083852 27 H 5.625139 4.792354 3.866730 3.392342 2.148337 28 H 3.232008 2.354854 3.394778 3.871376 3.399351 29 H 6.141287 5.876504 4.920516 5.261932 5.591912 30 H 8.001161 7.940206 7.109800 7.483904 7.951418 31 H 8.353136 8.414066 8.194591 8.893155 9.563158 32 H 7.011729 7.065939 7.566715 8.582907 9.356522 33 H 4.774908 4.612741 5.536402 6.710134 7.433218 34 H 2.544945 4.022999 7.402354 8.126443 7.670610 35 H 2.550084 3.406105 6.909531 7.690652 7.307686 36 H 2.555046 3.272960 6.127196 6.693821 6.110660 37 H 3.232624 4.136050 6.778336 7.935285 8.257213 38 H 3.148694 3.373404 6.001465 7.302492 7.806512 39 H 3.712823 4.589160 7.674579 8.937356 9.311163 11 12 13 14 15 11 C 0.000000 12 C 1.390952 0.000000 13 C 6.251773 5.736817 0.000000 14 C 7.616181 7.124489 1.388942 0.000000 15 C 8.548971 7.887180 2.404894 1.389395 0.000000 16 C 8.318910 7.468753 2.775724 2.406517 1.390155 17 C 7.093856 6.161769 2.409744 2.784112 2.410054 18 C 5.529816 4.493957 7.497658 8.665571 9.028851 19 O 6.842964 5.519385 6.230723 7.125580 7.026187 20 C 4.621761 3.625942 3.270769 4.482276 4.979675 21 N 4.903036 3.874339 4.268079 5.392700 5.836808 22 C 7.464716 6.145359 5.692741 6.398986 6.072015 23 H 3.806634 3.156717 2.625373 3.998779 4.775833 24 H 3.867780 3.399563 5.172109 6.318542 6.850975 25 H 3.392443 3.872684 6.179598 7.306223 8.177983 26 H 2.146801 3.392196 6.968907 8.209458 9.276166 27 H 1.083819 2.144445 6.918413 8.269715 9.258589 28 H 2.161171 1.082643 6.075170 7.451150 8.145438 29 H 5.610599 5.305283 1.085838 2.147816 3.388913 30 H 8.070120 7.738219 2.145374 1.083843 2.149924 31 H 9.593484 8.962088 3.387133 2.146709 1.083995 32 H 9.226563 8.299292 3.859627 3.389252 2.148562 33 H 7.154163 6.074409 3.383226 3.866593 3.399397 34 H 6.358115 5.393278 7.807467 8.885265 9.219174 35 H 6.021133 4.972565 8.392845 9.571271 9.872061 36 H 4.756569 3.907897 7.466738 8.703514 9.225938 37 H 7.513129 6.281069 4.951503 5.551123 5.224548 38 H 7.162024 5.830564 5.422799 6.164768 5.813677 39 H 8.520504 7.184174 6.580199 7.148353 6.654011 16 17 18 19 20 16 C 0.000000 17 C 1.388735 0.000000 18 C 8.311529 7.087311 0.000000 19 O 6.002635 4.908240 3.198729 0.000000 20 C 4.484694 3.278327 4.236739 3.469382 0.000000 21 N 5.310254 4.166892 3.287720 2.923984 1.153783 22 C 4.927243 3.967993 4.545525 1.396652 3.575201 23 H 4.529172 3.383154 5.775104 5.216437 2.073605 24 H 6.382569 5.252057 7.118687 6.679986 4.695084 25 H 8.070221 7.068861 8.313123 8.593154 6.073539 26 H 9.263563 8.187225 7.672496 8.822313 6.244982 27 H 9.082574 7.874964 5.502957 7.264052 5.147695 28 H 7.651498 6.321811 3.444436 4.858952 3.451913 29 H 3.861542 3.393391 7.444579 6.643957 3.350570 30 H 3.390630 3.867933 9.432633 8.085577 5.283795 31 H 2.149439 3.392147 10.022271 7.929901 6.026182 32 H 1.083907 2.143246 8.848120 6.254963 5.288769 33 H 2.160241 1.082760 6.681747 4.231539 3.349868 34 H 8.547889 7.423134 1.093992 3.418951 4.632563 35 H 9.063492 7.810173 1.094352 3.580315 5.123282 36 H 8.630653 7.383829 1.094846 4.077322 4.286459 37 H 4.184109 3.349757 4.902677 2.072267 3.178123 38 H 4.584062 3.524242 5.001040 2.078387 3.558466 39 H 5.448603 4.678529 5.210266 2.044950 4.650236 21 22 23 24 25 21 N 0.000000 22 C 3.392814 0.000000 23 H 3.133207 5.147559 0.000000 24 H 5.571923 6.640909 3.118465 0.000000 25 H 6.877977 8.731585 4.244754 2.477668 0.000000 26 H 6.735614 9.286297 4.862432 4.289178 2.476705 27 H 5.234745 8.018489 4.600832 4.951591 4.288544 28 H 3.375546 5.680593 3.622171 4.283727 4.955028 29 H 4.305557 6.309450 2.397360 5.041663 5.637182 30 H 6.151837 7.414526 4.681920 6.988849 7.668275 31 H 6.836517 6.907970 5.838720 7.835102 9.105458 32 H 6.023567 5.028462 5.477697 7.095775 8.932953 33 H 4.115130 3.189577 3.701514 5.164570 7.240485 34 H 3.543842 4.739421 6.372764 8.027512 9.198255 35 H 4.255789 4.962096 6.549450 7.504523 8.758199 36 H 3.416159 5.346264 5.577122 6.888838 7.777154 37 H 3.064981 1.100510 4.832343 6.770306 8.737623 38 H 3.681756 1.098929 4.738595 5.839407 8.065624 39 H 4.412689 1.095031 6.211850 7.586016 9.750988 26 27 28 29 30 26 H 0.000000 27 H 2.474500 0.000000 28 H 4.296199 2.488510 0.000000 29 H 6.176436 6.205262 5.713109 0.000000 30 H 8.463989 8.660399 8.107444 2.470220 0.000000 31 H 10.243142 10.291986 9.222753 4.283623 2.476181 32 H 10.223290 10.009128 8.435880 4.945437 4.287077 33 H 8.405160 7.960705 6.152703 4.276408 4.950345 34 H 8.475088 6.246816 4.352160 7.776655 9.615168 35 H 8.156015 5.997632 3.935337 8.372431 10.379096 36 H 6.871754 4.583375 2.830243 7.256681 9.392005 37 H 9.255081 8.045644 5.869568 5.611363 6.531971 38 H 8.868021 7.838247 5.526427 6.074074 7.222577 39 H 10.356921 9.062514 6.684730 7.269884 8.166928 31 32 33 34 35 31 H 0.000000 32 H 2.476883 0.000000 33 H 4.297732 2.489035 0.000000 34 H 10.160274 9.054609 7.068529 0.000000 35 H 10.870656 9.534028 7.291173 1.763346 0.000000 36 H 10.243019 9.272907 7.092373 1.765561 1.762551 37 H 6.033113 4.353923 2.802707 4.971300 5.510404 38 H 6.685125 4.680979 2.580864 5.396492 5.355595 39 H 7.385757 5.343758 3.847824 5.291707 5.494888 36 37 38 39 36 H 0.000000 37 H 5.600736 0.000000 38 H 5.701365 1.773311 0.000000 39 H 6.117548 1.771365 1.775595 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2883577 0.2193816 0.1471930 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.1852712061 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.1542591244 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46526888 A.U. after 5 cycles Convg = 0.4802D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14712339D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009822 0.000003425 -0.000002674 2 16 -0.000018337 0.000013793 0.000032250 3 7 -0.000009168 -0.000025608 -0.000009686 4 6 -0.000016432 -0.000016459 -0.000009204 5 6 -0.000016280 -0.000023593 -0.000012118 6 13 -0.000075865 -0.000014519 0.000100140 7 8 -0.000036646 0.000000275 0.000049377 8 6 -0.000113849 -0.000008510 0.000092627 9 6 -0.000067182 -0.000001407 0.000065445 10 6 0.000110990 0.000018025 -0.000062648 11 6 0.000234466 0.000028767 -0.000158663 12 6 0.000181433 0.000022058 -0.000128924 13 6 -0.000012559 0.000006727 0.000020579 14 6 -0.000012384 0.000022134 0.000041041 15 6 -0.000015093 0.000005449 0.000027803 16 6 -0.000018171 -0.000027424 -0.000006744 17 6 -0.000018094 -0.000040588 -0.000025573 18 6 -0.000076011 -0.000073708 0.000145974 19 8 0.000045012 0.000040935 -0.000023177 20 6 -0.000052848 0.000001679 -0.000015695 21 7 -0.000117518 0.000028149 -0.000009465 22 6 0.000071590 0.000046109 -0.000110278 23 1 -0.000000790 -0.000000579 0.000000518 24 1 -0.000021320 -0.000001667 0.000016926 25 1 -0.000014200 -0.000000779 0.000012270 26 1 0.000012790 0.000001997 -0.000007266 27 1 0.000031641 0.000003646 -0.000022407 28 1 0.000022698 0.000002397 -0.000017114 29 1 -0.000000838 0.000001854 0.000002799 30 1 -0.000000907 0.000003992 0.000005837 31 1 -0.000001313 0.000001560 0.000003851 32 1 -0.000001778 -0.000003417 -0.000001317 33 1 -0.000001601 -0.000004881 -0.000003722 34 1 -0.000008686 -0.000005458 0.000010832 35 1 0.000000001 -0.000008740 0.000017258 36 1 -0.000012999 -0.000008948 0.000015678 37 1 -0.000000359 0.000010574 -0.000012016 38 1 0.000008959 -0.000000849 -0.000004837 39 1 0.000011826 0.000003588 -0.000017676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234466 RMS 0.000049719 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000107 Magnitude of corrector gradient = 0.0005365510 Magnitude of analytic gradient = 0.0005377900 Magnitude of difference = 0.0000029896 Angle between gradients (degrees)= 0.2902 Pt 41 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.916203 -1.379939 -0.657908 2 16 0 1.094485 0.006426 -1.503118 3 7 0 -0.450528 -0.172766 -1.193965 4 6 0 -0.885332 -0.584227 0.128351 5 6 0 -2.396349 -0.728650 0.203980 6 13 0 1.298854 2.550615 0.400816 7 8 0 1.787047 1.199426 -0.691761 8 6 0 1.636441 -2.650754 -1.151009 9 6 0 2.177507 -3.760407 -0.516948 10 6 0 2.981487 -3.596628 0.606765 11 6 0 3.252332 -2.323093 1.090894 12 6 0 2.724445 -1.204191 0.455175 13 6 0 -2.959369 -1.617668 1.113479 14 6 0 -4.340064 -1.734716 1.209091 15 6 0 -5.158700 -0.961502 0.395215 16 6 0 -4.594404 -0.075390 -0.515228 17 6 0 -3.214254 0.043124 -0.613853 18 6 0 2.795602 3.175462 1.459759 19 8 0 0.131713 3.616230 -0.255268 20 6 0 -0.435597 0.462400 1.074519 21 7 0 0.057855 1.360835 1.604176 22 6 0 -1.126077 3.410563 -0.826500 23 1 0 -0.416274 -1.520620 0.468621 24 1 0 0.993602 -2.769380 -2.016947 25 1 0 1.970710 -4.753098 -0.899378 26 1 0 3.401381 -4.464686 1.101637 27 1 0 3.882092 -2.195568 1.963706 28 1 0 2.940817 -0.203421 0.806969 29 1 0 -2.319068 -2.226321 1.744826 30 1 0 -4.774744 -2.433009 1.914893 31 1 0 -6.236297 -1.053685 0.468243 32 1 0 -5.231462 0.525376 -1.154047 33 1 0 -2.755803 0.715046 -1.328494 34 1 0 2.467829 3.883362 2.226743 35 1 0 3.539555 3.685942 0.840443 36 1 0 3.306827 2.351552 1.968199 37 1 0 -1.856837 3.059438 -0.082310 38 1 0 -1.098420 2.668926 -1.636963 39 1 0 -1.502250 4.351926 -1.240539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.819782 0.000000 3 N 2.710358 1.585796 0.000000 4 C 3.016614 2.632534 1.451507 0.000000 5 C 4.445799 3.954799 2.459568 1.519786 0.000000 6 Al 4.117192 3.184279 3.608389 3.830423 4.944375 7 O 2.582819 1.600373 2.672426 3.315962 4.692614 8 C 1.391541 2.734648 3.240017 3.502376 4.668391 9 C 2.398912 4.041596 4.498454 4.459318 5.534568 10 C 2.765491 4.581962 5.171478 4.925011 6.108081 11 C 2.394387 4.100227 4.853417 4.590251 5.936030 12 C 1.386757 2.820864 3.723433 3.677180 5.148957 13 C 5.192835 5.090971 3.702205 2.517957 1.390874 14 C 6.538534 6.318383 4.831444 3.798262 2.408411 15 C 7.165083 6.606276 5.031350 4.298283 2.778737 16 C 6.641551 5.774606 4.200223 3.798727 2.403218 17 C 5.324344 4.399701 2.832193 2.523552 1.390487 18 C 5.099955 4.659961 5.365654 5.427447 6.616300 19 O 5.320547 3.938876 3.946726 4.338822 5.047770 20 C 3.453473 3.032041 2.355775 1.480852 2.453770 21 N 4.010277 3.544616 3.231095 2.617427 3.514201 22 C 5.677394 4.120299 3.664921 4.114371 4.450682 23 H 2.594091 2.915821 2.140578 1.101196 2.148941 24 H 2.151447 2.824764 3.083053 3.592714 4.537495 25 H 3.382230 4.877021 5.189279 5.156810 6.040264 26 H 3.849340 5.665453 6.207058 5.863545 6.955388 27 H 3.376808 4.963708 5.730114 5.356611 6.683360 28 H 2.140069 2.964706 3.937753 3.904478 5.396740 29 H 4.942369 5.214081 4.042898 2.713866 2.150162 30 H 7.245483 7.216750 5.785545 4.662323 3.389517 31 H 8.236378 7.664885 6.083919 5.382262 3.862731 32 H 7.413872 6.356789 4.831804 4.665256 3.384478 33 H 5.163941 3.918846 2.473985 2.703548 2.135871 34 H 6.027258 5.552348 6.055594 5.967100 7.001603 35 H 5.526616 5.000949 5.911786 6.190399 7.424868 36 H 4.770147 4.737523 5.521701 5.438569 6.717613 37 H 5.854503 4.477709 3.696028 3.776836 3.837010 38 H 5.141966 3.451906 2.948089 3.707390 4.076422 39 H 6.699220 5.069058 4.645549 5.159462 5.357079 6 7 8 9 10 6 Al 0.000000 7 O 1.804929 0.000000 8 C 5.438416 3.880397 0.000000 9 C 6.437648 4.978249 1.387845 0.000000 10 C 6.376697 5.110283 2.406988 1.391380 0.000000 11 C 5.295783 4.211065 2.782910 2.409621 1.389110 12 C 4.016694 2.823394 2.419943 2.788979 2.410976 13 C 6.001244 5.807183 5.226533 5.799752 6.282262 14 C 7.128447 7.054354 6.490594 7.039983 7.578563 15 C 7.350851 7.354898 7.170658 7.904799 8.558697 16 C 6.516558 6.509933 6.772012 7.709613 8.429241 17 C 5.261674 5.133820 5.574474 6.599040 7.288684 18 C 1.937021 3.090460 6.488803 7.238487 6.828130 19 O 1.711198 2.961688 6.507046 7.659538 7.803181 20 C 2.796933 2.933103 4.351786 5.214707 5.326440 21 N 2.098507 2.878799 5.116231 5.934577 5.841138 22 C 2.850633 3.659723 6.669062 7.901412 8.247852 23 H 4.418282 3.687785 2.848516 3.565907 3.984178 24 H 5.851590 4.258767 1.084972 2.152618 3.394096 25 H 7.448900 5.958975 2.143573 1.083722 2.151176 26 H 7.357052 6.156665 3.388182 2.147951 1.083852 27 H 5.625122 4.792359 3.866728 3.392340 2.148336 28 H 3.231983 2.354858 3.394777 3.871375 3.399351 29 H 6.141241 5.876468 4.920575 5.261961 5.591852 30 H 8.001095 7.940171 7.109885 7.483958 7.951373 31 H 8.353085 8.414046 8.194670 8.893203 9.563122 32 H 7.011720 7.065941 7.566764 8.582929 9.356491 33 H 4.774943 4.612758 5.536418 6.710129 7.433186 34 H 2.544941 4.023014 7.402370 8.126458 7.670621 35 H 2.550094 3.406127 6.909518 7.690631 7.307658 36 H 2.555048 3.272998 6.127211 6.693830 6.110662 37 H 3.232754 4.136298 6.778746 7.935687 8.257567 38 H 3.148566 3.373241 6.001218 7.302223 7.806224 39 H 3.712809 4.588996 7.674433 8.937233 9.311065 11 12 13 14 15 11 C 0.000000 12 C 1.390952 0.000000 13 C 6.251669 5.736730 0.000000 14 C 7.616077 7.124403 1.388942 0.000000 15 C 8.548881 7.887108 2.404894 1.389395 0.000000 16 C 8.318838 7.468696 2.775724 2.406517 1.390155 17 C 7.093791 6.161717 2.409745 2.784113 2.410055 18 C 5.529808 4.493953 7.497580 8.665472 9.028768 19 O 6.842951 5.519370 6.230725 7.125570 7.026182 20 C 4.621694 3.625875 3.270723 4.482219 4.979624 21 N 4.903006 3.874308 4.268009 5.392607 5.836718 22 C 7.464696 6.145337 5.692766 6.399003 6.072034 23 H 3.806554 3.156647 2.625375 3.998782 4.775836 24 H 3.867778 3.399561 5.172233 6.318690 6.851115 25 H 3.392441 3.872683 6.179660 7.306308 8.178060 26 H 2.146800 3.392195 6.968845 8.209400 9.276116 27 H 1.083818 2.144444 6.918269 8.269563 9.258456 28 H 2.161172 1.082643 6.075051 7.451026 8.145331 29 H 5.610480 5.305183 1.085838 2.147816 3.388913 30 H 8.070006 7.738126 2.145374 1.083844 2.149925 31 H 9.593392 8.962015 3.387132 2.146709 1.083995 32 H 9.226500 8.299244 3.859627 3.389252 2.148561 33 H 7.154119 6.074377 3.383227 3.866594 3.399397 34 H 6.358120 5.393283 7.807379 8.885146 9.219065 35 H 6.021107 4.972548 8.392785 9.571197 9.872012 36 H 4.756568 3.907905 7.466623 8.703376 9.225820 37 H 7.513432 6.281366 4.951848 5.551399 5.224776 38 H 7.161739 5.830298 5.422449 6.164441 5.813401 39 H 8.520417 7.184068 6.580322 7.148501 6.654159 16 17 18 19 20 16 C 0.000000 17 C 1.388735 0.000000 18 C 8.311486 7.087297 0.000000 19 O 6.002650 4.908275 3.198734 0.000000 20 C 4.484662 3.278312 4.236716 3.469411 0.000000 21 N 5.310190 4.166858 3.287703 2.924003 1.153783 22 C 4.927276 3.968041 4.545528 1.396654 3.575235 23 H 4.529174 3.383155 5.775092 5.216467 2.073608 24 H 6.382676 5.252133 7.118696 6.679998 4.695122 25 H 8.070269 7.068884 8.313125 8.593162 6.073549 26 H 9.263517 8.187178 7.672489 8.822308 6.244943 27 H 9.082469 7.874876 5.502944 7.264033 5.147609 28 H 7.651415 6.321742 3.444427 4.858924 3.451821 29 H 3.861541 3.393391 7.444486 6.643952 3.350522 30 H 3.390631 3.867934 9.432509 8.085555 5.283731 31 H 2.149439 3.392147 10.022175 7.929887 6.026127 32 H 1.083907 2.143247 8.848090 6.254984 5.288743 33 H 2.160241 1.082760 6.681775 4.231599 3.349875 34 H 8.547822 7.423105 1.093993 3.418944 4.632546 35 H 9.063485 7.810188 1.094353 3.580340 5.123265 36 H 8.630580 7.383788 1.094847 4.077323 4.286408 37 H 4.184356 3.350115 4.902717 2.072260 3.178488 38 H 4.583826 3.523967 5.000968 2.078387 3.558121 39 H 5.448726 4.678618 5.210299 2.044956 4.650339 21 22 23 24 25 21 N 0.000000 22 C 3.392826 0.000000 23 H 3.133219 5.147595 0.000000 24 H 5.571968 6.640926 3.118526 0.000000 25 H 6.878006 8.731596 4.244765 2.477668 0.000000 26 H 6.735607 9.286288 4.862378 4.289176 2.476703 27 H 5.234697 8.018461 4.600737 4.951589 4.288541 28 H 3.375487 5.680558 3.622092 4.283724 4.955026 29 H 4.305488 6.309470 2.397361 5.041789 5.637253 30 H 6.151732 7.414536 4.681924 6.989015 7.668382 31 H 6.836417 6.907982 5.838724 7.835255 9.105549 32 H 6.023509 5.028496 5.477700 7.095875 8.932997 33 H 4.115127 3.189643 3.701516 5.164613 7.240488 34 H 3.543827 4.739409 6.372759 8.027529 9.198272 35 H 4.255778 4.962123 6.549437 7.504514 8.758176 36 H 3.416117 5.346260 5.577089 6.888856 7.777162 37 H 3.065213 1.100508 4.832771 6.770741 8.738045 38 H 3.681448 1.098927 4.738260 5.839188 8.065360 39 H 4.412817 1.095033 6.211873 7.585847 9.750862 26 27 28 29 30 26 H 0.000000 27 H 2.474499 0.000000 28 H 4.296199 2.488511 0.000000 29 H 6.176367 6.205097 5.712976 0.000000 30 H 8.463930 8.660228 8.107308 2.470220 0.000000 31 H 10.243093 10.291846 9.222641 4.283623 2.476181 32 H 10.223249 10.009035 8.435810 4.945437 4.287077 33 H 8.405122 7.960647 6.152664 4.276409 4.950346 34 H 8.475098 6.246817 4.352157 7.776558 9.615023 35 H 8.155983 5.997601 3.935321 8.372349 10.378997 36 H 6.871752 4.583367 2.830248 7.256549 9.391839 37 H 9.255432 8.045904 5.869800 5.611713 6.532225 38 H 8.867726 7.837960 5.526176 6.073708 7.222242 39 H 10.356835 9.062450 6.684633 7.270002 8.167087 31 32 33 34 35 31 H 0.000000 32 H 2.476884 0.000000 33 H 4.297733 2.489035 0.000000 34 H 10.160146 9.054551 7.068541 0.000000 35 H 10.870597 9.534040 7.291231 1.763348 0.000000 36 H 10.242886 9.272849 7.092378 1.765560 1.762553 37 H 6.033287 4.354099 2.803086 4.971249 5.510448 38 H 6.684871 4.680817 2.580644 5.396408 5.355621 39 H 7.385916 5.343873 3.847860 5.291798 5.494891 36 37 38 39 36 H 0.000000 37 H 5.600814 0.000000 38 H 5.701239 1.773314 0.000000 39 H 6.117575 1.771370 1.775590 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2883560 0.2193825 0.1471942 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2069.1863336966 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2069.1553216274 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46526885 A.U. after 5 cycles Convg = 0.3125D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14712158D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009354 0.000003756 -0.000003109 2 16 -0.000018511 0.000013475 0.000032738 3 7 -0.000009096 -0.000025487 -0.000009369 4 6 -0.000016505 -0.000016377 -0.000009222 5 6 -0.000016233 -0.000023820 -0.000011731 6 13 -0.000075865 -0.000014380 0.000099721 7 8 -0.000036780 -0.000000132 0.000049287 8 6 -0.000113814 -0.000008820 0.000093187 9 6 -0.000067599 -0.000001588 0.000065156 10 6 0.000111630 0.000017784 -0.000062060 11 6 0.000234780 0.000029208 -0.000159196 12 6 0.000182244 0.000021990 -0.000128938 13 6 -0.000012688 0.000006808 0.000020404 14 6 -0.000012395 0.000021998 0.000040995 15 6 -0.000015097 0.000005431 0.000027649 16 6 -0.000018320 -0.000027677 -0.000006696 17 6 -0.000018357 -0.000040582 -0.000025714 18 6 -0.000076269 -0.000074576 0.000145844 19 8 0.000044703 0.000041132 -0.000022651 20 6 -0.000052895 0.000002494 -0.000015122 21 7 -0.000117250 0.000028080 -0.000009744 22 6 0.000071798 0.000047520 -0.000110378 23 1 -0.000000749 -0.000000584 0.000000610 24 1 -0.000021498 -0.000001823 0.000016305 25 1 -0.000014223 -0.000001116 0.000011940 26 1 0.000012654 0.000001990 -0.000007225 27 1 0.000031727 0.000003701 -0.000021735 28 1 0.000022673 0.000002430 -0.000016843 29 1 -0.000000851 0.000001859 0.000002716 30 1 -0.000000831 0.000004023 0.000005600 31 1 -0.000001234 0.000001550 0.000003717 32 1 -0.000001764 -0.000003355 -0.000001334 33 1 -0.000001646 -0.000004949 -0.000003709 34 1 -0.000008528 -0.000005463 0.000010548 35 1 -0.000000397 -0.000008928 0.000017527 36 1 -0.000013209 -0.000008475 0.000015128 37 1 0.000000045 0.000010044 -0.000012414 38 1 0.000008879 -0.000000043 -0.000005662 39 1 0.000012118 0.000002905 -0.000016219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234780 RMS 0.000049791 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000078 Magnitude of corrector gradient = 0.0005388299 Magnitude of analytic gradient = 0.0005385769 Magnitude of difference = 0.0000015399 Angle between gradients (degrees)= 0.1616 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000042407 Current lowest Hessian eigenvalue = 0.0000008567 Pt 41 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17207 NET REACTION COORDINATE UP TO THIS POINT = 6.97938 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 4 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.880151 -1.396880 -0.625339 2 16 0 1.118957 -0.004742 -1.489312 3 7 0 -0.477611 -0.064190 -1.124263 4 6 0 -0.941557 -0.692359 -0.049742 5 6 0 -2.417833 -0.767151 0.106274 6 13 0 1.298165 2.563187 0.420760 7 8 0 1.764316 1.205678 -0.755616 8 6 0 1.703005 -2.655185 -1.190498 9 6 0 2.239341 -3.764011 -0.550450 10 6 0 2.943372 -3.605697 0.638560 11 6 0 3.117008 -2.341113 1.188314 12 6 0 2.584546 -1.223688 0.556458 13 6 0 -2.962432 -1.673981 1.011562 14 6 0 -4.338530 -1.773898 1.153937 15 6 0 -5.173403 -0.962882 0.393205 16 6 0 -4.629968 -0.055329 -0.509231 17 6 0 -3.253799 0.043329 -0.656245 18 6 0 2.934075 3.243650 1.212431 19 8 0 0.137011 3.615256 -0.278925 20 6 0 -0.408800 0.489833 1.478118 21 7 0 0.268639 1.422348 1.631106 22 6 0 -1.164826 3.397890 -0.730973 23 1 0 -0.394517 -1.535301 0.378205 24 1 0 1.153016 -2.768672 -2.119129 25 1 0 2.110099 -4.749232 -0.982307 26 1 0 3.363746 -4.472623 1.134836 27 1 0 3.667994 -2.220368 2.113378 28 1 0 2.717809 -0.231179 0.967742 29 1 0 -2.305597 -2.294472 1.613196 30 1 0 -4.759707 -2.481471 1.858564 31 1 0 -6.248966 -1.039032 0.505343 32 1 0 -5.280667 0.576546 -1.102502 33 1 0 -2.811421 0.738122 -1.359438 34 1 0 2.715971 3.964709 2.006734 35 1 0 3.560576 3.754807 0.474981 36 1 0 3.540367 2.445806 1.654744 37 1 0 -1.762744 2.812661 -0.015419 38 1 0 -1.179906 2.856525 -1.687914 39 1 0 -1.669398 4.359084 -0.879600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.806631 0.000000 3 N 2.753912 1.638849 0.000000 4 C 2.964742 2.605935 1.328322 0.000000 5 C 4.405052 3.954244 2.402673 1.486380 0.000000 6 Al 4.137048 3.205425 3.527547 3.979486 4.999870 7 O 2.608390 1.555607 2.602826 3.379726 4.703752 8 C 1.390725 2.730430 3.387141 3.485357 4.714615 9 C 2.395398 4.033463 4.625988 4.450153 5.576892 10 C 2.758034 4.563245 5.230004 4.904484 6.089597 11 C 2.389713 4.076827 4.842900 4.552265 5.855137 12 C 1.386655 2.796240 3.680499 3.617070 5.043302 13 C 5.119261 5.069365 3.650686 2.484730 1.392291 14 C 6.479194 6.316711 4.797915 3.762711 2.408363 15 C 7.139917 6.637447 5.016056 4.263556 2.777374 16 C 6.647924 5.832089 4.197667 3.771116 2.403971 17 C 5.332223 4.451664 2.817414 2.501109 1.391816 18 C 5.101242 4.598491 5.295427 5.666196 6.778866 19 O 5.317899 3.941273 3.825007 4.446502 5.087347 20 C 3.636415 3.374061 2.661591 2.003937 2.738280 21 N 3.954310 3.535058 3.218501 2.960036 3.786311 22 C 5.680921 4.167571 3.551470 4.152597 4.429286 23 H 2.490055 2.849708 2.104397 1.092219 2.181240 24 H 2.154517 2.834985 3.311031 3.602870 4.659342 25 H 3.379137 4.873357 5.354065 5.161444 6.127328 26 H 3.841805 5.646875 6.268480 5.850577 6.943711 27 H 3.372697 4.938215 5.684845 5.316188 6.570966 28 H 2.144397 2.940189 3.822968 3.826084 5.234903 29 H 4.830859 5.157130 3.976101 2.681927 2.148516 30 H 7.171738 7.204246 5.751248 4.628264 3.390249 31 H 8.215171 7.702901 6.075727 5.347606 3.861444 32 H 7.443077 6.437601 4.845653 4.641799 3.385628 33 H 5.206533 4.002073 2.479048 2.694062 2.137538 34 H 6.031007 5.525335 6.019480 6.268563 7.235896 35 H 5.529413 4.894298 5.783535 6.349946 7.505026 36 H 4.766690 4.664065 5.492460 5.730706 6.944134 37 H 5.600261 4.291191 3.340266 3.600096 3.641292 38 H 5.346444 3.675739 3.056386 3.915993 4.228783 39 H 6.767205 5.214369 4.587544 5.170637 5.273555 6 7 8 9 10 6 Al 0.000000 7 O 1.855798 0.000000 8 C 5.476445 3.885761 0.000000 9 C 6.470123 4.996553 1.388097 0.000000 10 C 6.388213 5.146185 2.405709 1.390851 0.000000 11 C 5.286727 4.264782 2.785102 2.412102 1.389803 12 C 4.001702 2.880301 2.424490 2.792427 2.410282 13 C 6.037825 5.810120 5.251488 5.819497 6.224883 14 C 7.149838 7.054714 6.540121 7.080528 7.526433 15 C 7.369879 7.358967 7.256514 7.980325 8.539714 16 C 6.547081 6.522094 6.879675 7.806627 8.442631 17 C 5.313192 5.151933 5.668978 6.684431 7.307314 18 C 1.940612 3.065106 6.487361 7.259319 6.873352 19 O 1.716009 2.946425 6.527000 7.677701 7.801256 20 C 2.886267 3.197567 4.633829 5.405823 5.358663 21 N 1.956112 2.824967 5.161892 5.961642 5.781054 22 C 2.844213 3.658726 6.713817 7.931820 8.234266 23 H 4.434477 3.668661 2.848608 3.573060 3.936474 24 H 5.907692 4.245976 1.085229 2.152105 3.392761 25 H 7.489947 5.969246 2.143386 1.083450 2.151563 26 H 7.367438 6.194762 3.386491 2.146301 1.083774 27 H 5.600307 4.857252 3.868572 3.394092 2.149256 28 H 3.181676 2.437964 3.400534 3.874885 3.398030 29 H 6.164889 5.867411 4.905069 5.243794 5.497354 30 H 8.013344 7.936743 7.147979 7.512319 7.879703 31 H 8.363153 8.416735 8.289853 8.977280 9.544872 32 H 7.039041 7.081520 7.695680 8.700328 9.389210 33 H 4.836184 4.639028 5.650054 6.814239 7.481871 34 H 2.547499 4.018517 7.421010 8.154721 7.696405 35 H 2.557616 3.352458 6.878399 7.702583 7.388147 36 H 2.562023 3.240696 6.123023 6.716947 6.165202 37 H 3.101880 3.945940 6.579481 7.717225 7.985646 38 H 3.267016 3.501845 6.239995 7.537677 8.010881 39 H 3.704404 4.663661 7.789077 9.020601 9.328461 11 12 13 14 15 11 C 0.000000 12 C 1.389746 0.000000 13 C 6.118488 5.583803 0.000000 14 C 7.477163 6.970560 1.387047 0.000000 15 C 8.441720 7.764049 2.403419 1.390494 0.000000 16 C 8.253612 7.385796 2.777323 2.409262 1.390455 17 C 7.048060 6.096086 2.411562 2.784908 2.408046 18 C 5.587810 4.528751 7.680640 8.835723 9.170455 19 O 6.819934 5.486682 6.264817 7.150283 7.043551 20 C 4.530956 3.570117 3.379467 4.546686 5.097927 21 N 4.740560 3.676929 4.517844 5.627583 6.069395 22 C 7.413091 6.088864 5.656120 6.353950 6.028997 23 H 3.692752 3.000616 2.648501 4.026652 4.813070 24 H 3.870303 3.405146 5.285497 6.469900 7.042462 25 H 3.394775 3.875868 6.258055 7.416264 8.323334 26 H 2.146409 3.390759 6.918679 8.161405 9.260195 27 H 1.083471 2.142715 6.743521 8.076155 9.094535 28 H 2.158665 1.082584 5.860779 7.225412 7.945861 29 H 5.439425 5.116325 1.085543 2.148193 3.389074 30 H 7.906426 7.564097 2.144680 1.083766 2.150473 31 H 9.480682 8.835590 3.385369 2.147200 1.084070 32 H 9.180496 8.237388 3.861133 3.391714 2.149065 33 H 7.149755 6.052753 3.385659 3.867733 3.397665 34 H 6.371345 5.388881 8.064084 9.133721 9.440702 35 H 6.153522 5.073922 8.503486 9.665579 9.927017 36 H 4.828186 3.947786 7.724812 8.951745 9.441421 37 H 7.198774 5.959706 4.756459 5.388747 5.104341 38 H 7.331548 5.988025 5.566871 6.284413 5.904824 39 H 8.489911 7.164192 6.453394 6.990922 6.497800 16 17 18 19 20 16 C 0.000000 17 C 1.387511 0.000000 18 C 8.429836 7.212752 0.000000 19 O 6.020824 4.939497 3.191520 0.000000 20 C 4.697342 3.584536 4.339230 3.626759 0.000000 21 N 5.546253 4.420548 3.255300 2.911081 1.162719 22 C 4.897050 3.952528 4.538899 1.395126 3.729405 23 H 4.573501 3.426026 5.883352 5.219443 2.304599 24 H 6.587633 5.428388 7.100667 6.721097 5.098755 25 H 8.227092 7.200442 8.329584 8.622788 6.312396 26 H 9.279812 8.209366 7.728616 8.821810 6.243069 27 H 8.967811 7.791428 5.586218 7.228102 4.936495 28 H 7.496813 6.194578 3.490140 4.796849 3.249004 29 H 3.862792 3.393341 7.634499 6.668684 3.371712 30 H 3.392558 3.868674 9.611909 8.106590 5.282403 31 H 2.148996 3.389958 10.157243 7.940918 6.114839 32 H 1.083810 2.142815 8.941719 6.266041 5.513820 33 H 2.158594 1.083012 6.775169 4.258951 3.726388 34 H 8.743775 7.622784 1.094721 3.463725 4.703020 35 H 9.086848 7.841585 1.094356 3.508368 5.236629 36 H 8.814354 7.567910 1.095347 4.085281 4.410550 37 H 4.085363 3.209845 4.873754 2.079102 3.075606 38 H 4.665953 3.644098 5.048436 2.072485 4.027357 39 H 5.328150 4.602820 5.178103 2.043821 4.703089 21 22 23 24 25 21 N 0.000000 22 C 3.396617 0.000000 23 H 3.279821 5.114688 0.000000 24 H 5.693069 6.732448 3.186336 0.000000 25 H 6.950490 8.784299 4.295748 2.476083 0.000000 26 H 6.676575 9.270069 4.829585 4.287081 2.475972 27 H 5.005754 7.937966 4.470362 4.953773 4.290158 28 H 3.028636 5.579483 3.425618 4.291412 4.958306 29 H 4.521257 6.260949 2.398702 5.110491 5.679864 30 H 6.369915 7.361777 4.705485 7.131957 7.772228 31 H 7.057259 6.860265 5.876820 8.041694 9.265671 32 H 6.243620 5.003815 5.525111 7.322314 9.110531 33 H 4.347217 3.190707 3.745568 5.347101 7.380694 34 H 3.548820 4.782982 6.525132 8.050093 9.232238 35 H 4.196884 4.889902 6.605858 7.421693 8.749071 36 H 3.428152 5.360686 5.741261 6.865300 7.795401 37 H 2.961509 1.100916 4.575124 6.639166 8.550790 38 H 3.895002 1.099564 4.916688 6.105023 8.316823 39 H 4.322505 1.095707 6.160451 7.765781 9.861874 26 27 28 29 30 26 H 0.000000 27 H 2.474422 0.000000 28 H 4.293600 2.484392 0.000000 29 H 6.092177 5.994953 5.468857 0.000000 30 H 8.395175 8.435594 7.859429 2.473425 0.000000 31 H 10.226927 10.115701 9.014959 4.284113 2.475829 32 H 10.257956 9.911767 8.301442 4.946595 4.288447 33 H 8.456119 7.924388 6.076816 4.276568 4.951478 34 H 8.506961 6.258825 4.322613 8.034200 9.872232 35 H 8.256194 6.196660 4.103797 8.503016 10.489641 36 H 6.940184 4.690396 2.883544 7.526438 9.654576 37 H 8.982168 7.704289 5.505173 5.387939 6.365645 38 H 9.073538 7.982906 5.637252 6.220714 7.340756 39 H 10.362892 8.985257 6.612924 7.133623 7.990040 31 32 33 34 35 31 H 0.000000 32 H 2.476461 0.000000 33 H 4.295625 2.487830 0.000000 34 H 10.376015 9.224599 7.231463 0.000000 35 H 10.918283 9.526666 7.284767 1.761727 0.000000 36 H 10.454485 9.429060 7.235102 1.763687 1.762308 37 H 5.935732 4.307870 2.685112 5.047297 5.428247 38 H 6.758780 4.728346 2.693951 5.482368 5.287456 39 H 7.213193 5.234361 3.826987 5.264781 5.436236 36 37 38 39 36 H 0.000000 37 H 5.571985 0.000000 38 H 5.798537 1.771684 0.000000 39 H 6.101244 1.773963 1.775009 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2847589 0.2185535 0.1460164 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2059.4087428955 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2059.3776434002 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.44423892 A.U. after 16 cycles Convg = 0.4465D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14032649D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080800 0.000016251 0.000037080 2 16 0.000809181 -0.000293763 -0.000128580 3 7 -0.000443235 0.000100536 0.000372853 4 6 -0.000601944 -0.001382201 -0.002469724 5 6 0.000130294 -0.000134520 -0.000376640 6 13 -0.000313501 0.000032884 0.000680865 7 8 -0.000232534 -0.000060728 -0.000420443 8 6 0.000129849 -0.000066438 0.000005795 9 6 -0.000077874 0.000031096 -0.000059353 10 6 0.000053862 -0.000037883 -0.000014048 11 6 -0.000084065 0.000033968 -0.000047889 12 6 0.000043592 -0.000012379 0.000063993 13 6 0.000086255 -0.000122124 -0.000094862 14 6 -0.000030932 0.000002365 0.000071874 15 6 -0.000031295 -0.000019819 0.000037816 16 6 -0.000180867 0.000119962 0.000007581 17 6 -0.000121666 0.000016111 -0.000169619 18 6 0.000110037 0.000041323 -0.000183137 19 8 -0.000007469 0.000095326 -0.000339053 20 6 0.000264532 0.000655378 0.003063158 21 7 0.000535440 0.000685307 -0.000261397 22 6 0.000094208 0.000070656 0.000022390 23 1 -0.000003757 0.000200599 0.000156963 24 1 0.000013462 -0.000015998 0.000000944 25 1 0.000045781 -0.000004260 0.000012448 26 1 0.000014524 0.000019341 -0.000002558 27 1 -0.000000322 0.000014658 -0.000015089 28 1 -0.000018809 -0.000006105 -0.000012864 29 1 0.000021369 0.000043126 -0.000011952 30 1 0.000007399 0.000008379 0.000000533 31 1 -0.000002768 -0.000008062 0.000001936 32 1 -0.000028249 -0.000025970 0.000009345 33 1 -0.000041185 -0.000011223 -0.000009935 34 1 -0.000006767 -0.000008161 0.000001079 35 1 0.000019419 0.000010071 0.000009438 36 1 -0.000020661 -0.000012789 0.000001117 37 1 0.000017813 -0.000013180 0.000022326 38 1 -0.000005489 0.000067446 0.000025818 39 1 -0.000062828 -0.000029180 0.000011795 ------------------------------------------------------------------- Cartesian Forces: Max 0.003063158 RMS 0.000429899 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.880146 -1.396806 -0.625335 2 16 0 1.118990 -0.004760 -1.489330 3 7 0 -0.477640 -0.064356 -1.124140 4 6 0 -0.941618 -0.692278 -0.049928 5 6 0 -2.417705 -0.767005 0.106360 6 13 0 1.298168 2.563147 0.420836 7 8 0 1.764397 1.205688 -0.755613 8 6 0 1.703132 -2.655164 -1.190481 9 6 0 2.239317 -3.763984 -0.550460 10 6 0 2.943429 -3.605732 0.638534 11 6 0 3.116934 -2.341127 1.188276 12 6 0 2.584655 -1.223685 0.556424 13 6 0 -2.962378 -1.673978 1.011597 14 6 0 -4.338572 -1.773935 1.153962 15 6 0 -5.173456 -0.962944 0.393182 16 6 0 -4.630053 -0.055337 -0.509260 17 6 0 -3.253819 0.043341 -0.656259 18 6 0 2.934069 3.243666 1.212460 19 8 0 0.136936 3.615261 -0.278959 20 6 0 -0.408754 0.489741 1.478057 21 7 0 0.268437 1.422311 1.630961 22 6 0 -1.164831 3.398016 -0.730933 23 1 0 -0.394420 -1.533936 0.380052 24 1 0 1.153149 -2.768755 -2.119098 25 1 0 2.110534 -4.749232 -0.982366 26 1 0 3.364003 -4.472554 1.134782 27 1 0 3.668058 -2.220267 2.113234 28 1 0 2.718020 -0.231155 0.967568 29 1 0 -2.305424 -2.294162 1.613377 30 1 0 -4.759745 -2.481593 1.858488 31 1 0 -6.249026 -1.039216 0.505204 32 1 0 -5.280895 0.576180 -1.102721 33 1 0 -2.811600 0.738083 -1.359563 34 1 0 2.715916 3.964627 2.006850 35 1 0 3.560703 3.754801 0.475135 36 1 0 3.540080 2.445636 1.654836 37 1 0 -1.762608 2.812434 -0.015506 38 1 0 -1.179923 2.857152 -1.688075 39 1 0 -1.669911 4.359009 -0.879229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.806554 0.000000 3 N 2.753794 1.638946 0.000000 4 C 2.964761 2.605891 1.327966 0.000000 5 C 4.404947 3.954170 2.402437 1.486218 0.000000 6 Al 4.136955 3.205462 3.527636 3.979454 4.999652 7 O 2.608322 1.555659 2.602989 3.379761 4.703668 8 C 1.390752 2.730417 3.387101 3.485468 4.714684 9 C 2.395442 4.033407 4.625820 4.450197 5.576841 10 C 2.758132 4.563264 5.229921 4.904669 6.089609 11 C 2.389680 4.076759 4.842718 4.552329 5.854967 12 C 1.386671 2.796258 3.680487 3.617272 5.043285 13 C 5.119220 5.069368 3.650504 2.484762 1.392380 14 C 6.479242 6.316800 4.797834 3.762796 2.408549 15 C 7.139952 6.637533 5.016016 4.263573 2.777556 16 C 6.647985 5.832203 4.197701 3.771105 2.404151 17 C 5.332221 4.451717 2.817390 2.501009 1.391882 18 C 5.101198 4.598527 5.295514 5.666236 6.778674 19 O 5.317853 3.941317 3.825129 4.446417 5.087132 20 C 3.636259 3.374007 2.661428 2.003959 2.738037 21 N 3.954225 3.534995 3.218290 2.959917 3.785878 22 C 5.680964 4.167720 3.551740 4.152601 4.429238 23 H 2.490635 2.850155 2.104563 1.092107 2.181003 24 H 2.154553 2.835038 3.311070 3.602952 4.659471 25 H 3.379247 4.873416 5.354139 5.161777 6.127676 26 H 3.841884 5.646878 6.268425 5.850846 6.943839 27 H 3.372607 4.938085 5.684659 5.316308 6.570847 28 H 2.144321 2.940153 3.822997 3.826340 5.234929 29 H 4.830743 5.157012 3.975781 2.681899 2.148468 30 H 7.171771 7.204312 5.751133 4.628368 3.390415 31 H 8.215195 7.702982 6.075690 5.347627 3.861631 32 H 7.443190 6.437817 4.845823 4.641840 3.385834 33 H 5.206662 4.002274 2.479255 2.694051 2.137609 34 H 6.030909 5.525349 6.019518 6.268545 7.235625 35 H 5.529408 4.894424 5.783758 6.350047 7.504938 36 H 4.766436 4.663893 5.492253 5.730475 6.943633 37 H 5.599933 4.290961 3.340080 3.599752 3.640931 38 H 5.346924 3.676281 3.057194 3.916474 4.229257 39 H 6.767331 5.214659 4.587772 5.170459 5.273196 6 7 8 9 10 6 Al 0.000000 7 O 1.855828 0.000000 8 C 5.476415 3.885749 0.000000 9 C 6.470067 4.996526 1.388021 0.000000 10 C 6.388220 5.146214 2.405663 1.390872 0.000000 11 C 5.286661 4.264734 2.784949 2.412040 1.389801 12 C 4.001691 2.880298 2.424437 2.792413 2.410313 13 C 6.037754 5.810155 5.251558 5.819431 6.224902 14 C 7.149867 7.054846 6.540273 7.080535 7.526532 15 C 7.369939 7.359109 7.256656 7.980318 8.539809 16 C 6.547162 6.522259 6.879854 7.806664 8.442770 17 C 5.313204 5.152030 5.669100 6.684419 7.307401 18 C 1.940605 3.065093 6.487336 7.259320 6.873408 19 O 1.716133 2.946501 6.527026 7.677693 7.801341 20 C 2.886228 3.197568 4.633745 5.405677 5.358622 21 N 1.956082 2.824987 5.161849 5.961595 5.781151 22 C 2.844282 3.658864 6.713969 7.931899 8.234423 23 H 4.433127 3.668210 2.850167 3.574288 3.937053 24 H 5.907747 4.246046 1.085224 2.151944 3.392663 25 H 7.489980 5.969280 2.143457 1.083440 2.151424 26 H 7.367394 6.194737 3.386480 2.146400 1.083755 27 H 5.600147 4.857095 3.868411 3.394058 2.149265 28 H 3.181669 2.437881 3.400441 3.874848 3.398065 29 H 6.164534 5.867240 4.905148 5.243782 5.497362 30 H 8.013398 7.936875 7.148085 7.512285 7.879775 31 H 8.363269 8.416899 8.289961 8.977235 9.544946 32 H 7.039412 7.081871 7.695838 8.700322 9.389348 33 H 4.836411 4.639306 5.650268 6.814325 7.482077 34 H 2.547469 4.018499 7.420937 8.154656 7.696388 35 H 2.557744 3.352526 6.878408 7.702599 7.388178 36 H 2.561784 3.240492 6.122775 6.716747 6.165056 37 H 3.101756 3.945777 6.579252 7.716920 7.985449 38 H 3.267243 3.502262 6.240612 7.538223 8.011492 39 H 3.704697 4.664031 7.789283 9.020707 9.328644 11 12 13 14 15 11 C 0.000000 12 C 1.389689 0.000000 13 C 6.118361 5.583863 0.000000 14 C 7.477129 6.970717 1.387144 0.000000 15 C 8.441690 7.764207 2.403512 1.390512 0.000000 16 C 8.253622 7.385982 2.777435 2.409326 1.390482 17 C 7.048014 6.096207 2.411611 2.784974 2.408099 18 C 5.587839 4.528763 7.680602 8.835783 9.170537 19 O 6.819951 5.486765 6.264769 7.150306 7.043578 20 C 4.530813 3.570117 3.379388 4.546729 5.098003 21 N 4.740609 3.677063 4.517608 5.627437 6.069245 22 C 7.413140 6.089010 5.656209 6.354096 6.029152 23 H 3.692478 3.000376 2.648182 4.026521 4.813043 24 H 3.870147 3.405123 5.285579 6.470053 7.042615 25 H 3.394628 3.875841 6.258395 7.416687 8.323738 26 H 2.146365 3.390727 6.918836 8.161652 9.260428 27 H 1.083463 2.142568 6.743494 8.076233 9.094603 28 H 2.158664 1.082563 5.860938 7.225677 7.946120 29 H 5.439199 5.116244 1.085521 2.148345 3.389192 30 H 7.906389 7.564252 2.144760 1.083754 2.150482 31 H 9.480652 8.835755 3.385471 2.147215 1.084075 32 H 9.180571 8.237666 3.861226 3.391700 2.148993 33 H 7.149863 6.053025 3.385731 3.867775 3.397641 34 H 6.371297 5.388836 8.063958 9.133691 9.440713 35 H 6.153522 5.073913 8.503530 9.665727 9.927203 36 H 4.828026 3.947564 7.724437 8.951470 9.441181 37 H 7.198487 5.959535 4.756288 5.388694 5.104349 38 H 7.332018 5.988577 5.567451 6.284999 5.905343 39 H 8.490011 7.164419 6.453109 6.990609 6.497464 16 17 18 19 20 16 C 0.000000 17 C 1.387575 0.000000 18 C 8.429927 7.212777 0.000000 19 O 6.020839 4.939452 3.191608 0.000000 20 C 4.697436 3.584547 4.339252 3.626811 0.000000 21 N 5.546097 4.420319 3.255468 2.911033 1.162606 22 C 4.897197 3.952631 4.538896 1.395018 3.729524 23 H 4.573589 3.426063 5.881941 5.218320 2.302410 24 H 6.587840 5.428549 7.100715 6.721194 5.098711 25 H 8.227514 7.200790 8.329579 8.622912 6.312474 26 H 9.280065 8.209550 7.728579 8.821869 6.243068 27 H 8.967889 7.791431 5.586117 7.228056 4.936394 28 H 7.497073 6.194758 3.490133 4.796950 3.249154 29 H 3.862878 3.393320 7.634171 6.668383 3.371318 30 H 3.392606 3.868728 9.612009 8.106651 5.282488 31 H 2.149007 3.390013 10.157387 7.941006 6.114976 32 H 1.083791 2.142961 8.942101 6.266378 5.514131 33 H 2.158541 1.082987 6.775394 4.259076 3.726585 34 H 8.743808 7.622754 1.094729 3.463830 4.702979 35 H 9.087060 7.841728 1.094338 3.508605 5.236703 36 H 8.814150 7.567645 1.095353 4.085214 4.410222 37 H 4.085356 3.209696 4.873668 2.078992 3.075476 38 H 4.666433 3.644616 5.048507 2.072306 4.027869 39 H 5.327829 4.602550 5.178396 2.044060 4.703036 21 22 23 24 25 21 N 0.000000 22 C 3.396499 0.000000 23 H 3.277736 5.113900 0.000000 24 H 5.693038 6.732688 3.188337 0.000000 25 H 6.950593 8.784581 4.297569 2.476092 0.000000 26 H 6.676687 9.270226 4.830200 4.287020 2.475894 27 H 5.005835 7.937960 4.469754 4.953608 4.290022 28 H 3.028943 5.579634 3.424865 4.291356 4.958256 29 H 4.520756 6.260801 2.398118 5.110610 5.680312 30 H 6.369839 7.361950 4.705304 7.132038 7.772604 31 H 7.057178 6.860473 5.876803 8.041794 9.266030 32 H 6.243719 5.004295 5.525291 7.322467 9.110857 33 H 4.347186 3.190966 3.745810 5.347340 7.381078 34 H 3.548918 4.782959 6.523409 8.050100 9.232185 35 H 4.197078 4.890048 6.604755 7.421801 8.749050 36 H 3.428033 5.360514 5.739544 6.865121 7.795163 37 H 2.961155 1.100945 4.573766 6.639006 8.550721 38 H 3.895191 1.099491 4.916892 6.105721 8.317584 39 H 4.322319 1.095722 6.159502 7.766077 9.862173 26 27 28 29 30 26 H 0.000000 27 H 2.474392 0.000000 28 H 4.293568 2.484289 0.000000 29 H 6.092360 5.994815 5.468826 0.000000 30 H 8.395413 8.435701 7.859718 2.473641 0.000000 31 H 10.227145 10.115789 9.015245 4.284265 2.475841 32 H 10.258186 9.911924 8.301838 4.946663 4.288395 33 H 8.456392 7.924527 6.077142 4.276576 4.951508 34 H 8.506853 6.258659 4.322580 8.033749 9.872248 35 H 8.256100 6.196477 4.103711 8.502764 10.489811 36 H 6.939943 4.690113 2.883284 7.525777 9.654333 37 H 8.982002 7.704009 5.505079 5.387507 6.365642 38 H 9.074160 7.983298 5.637733 6.221124 7.341351 39 H 10.363061 8.985300 6.613184 7.133137 7.989743 31 32 33 34 35 31 H 0.000000 32 H 2.476328 0.000000 33 H 4.295584 2.487890 0.000000 34 H 10.376105 9.224965 7.231650 0.000000 35 H 10.918529 9.527178 7.285119 1.761773 0.000000 36 H 10.454302 9.429135 7.235066 1.763659 1.762394 37 H 5.935847 4.308272 2.685108 5.047242 5.428299 38 H 6.759287 4.729001 2.694577 5.482383 5.287607 39 H 7.212889 5.234400 3.826915 5.265023 5.436791 36 37 38 39 36 H 0.000000 37 H 5.571632 0.000000 38 H 5.798519 1.771725 0.000000 39 H 6.101352 1.773839 1.774794 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2847607 0.2185509 0.1460151 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2059.4100864309 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2059.3789875838 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.44423989 A.U. after 8 cycles Convg = 0.6277D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14033470D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044898 -0.000045981 0.000042782 2 16 0.000809225 -0.000266120 -0.000075590 3 7 -0.000345933 0.000193693 0.000123707 4 6 -0.000614183 -0.001438683 -0.002162218 5 6 -0.000059378 -0.000181989 -0.000412857 6 13 -0.000381186 0.000075625 0.000657912 7 8 -0.000263516 -0.000094128 -0.000451932 8 6 0.000065167 -0.000029844 -0.000025626 9 6 0.000017262 -0.000018117 -0.000010387 10 6 0.000026625 0.000008840 -0.000019516 11 6 -0.000025261 0.000014936 -0.000020935 12 6 -0.000015918 0.000022318 0.000015220 13 6 0.000051034 -0.000037149 -0.000114008 14 6 0.000054412 0.000019453 0.000039895 15 6 -0.000009508 -0.000020502 0.000033248 16 6 -0.000128595 0.000059623 0.000026571 17 6 -0.000166963 -0.000002503 -0.000141903 18 6 0.000092193 0.000024463 -0.000159686 19 8 0.000083054 0.000104800 -0.000303181 20 6 0.000086499 0.000580801 0.003141014 21 7 0.000732847 0.000913536 -0.000242060 22 6 0.000012180 0.000042793 0.000049102 23 1 0.000021727 0.000059562 0.000006230 24 1 0.000012336 -0.000005484 -0.000005753 25 1 0.000013515 -0.000001095 -0.000003921 26 1 0.000008541 0.000003990 -0.000002405 27 1 -0.000000536 0.000004424 -0.000003516 28 1 -0.000013069 0.000001015 0.000006153 29 1 0.000014505 0.000012974 -0.000006770 30 1 0.000007676 0.000006798 0.000009936 31 1 -0.000000133 -0.000007475 0.000005189 32 1 -0.000017966 0.000000334 0.000006243 33 1 -0.000023422 -0.000001032 -0.000017888 34 1 -0.000004492 -0.000007519 -0.000006769 35 1 0.000023907 0.000008515 0.000006552 36 1 -0.000007345 -0.000004475 -0.000003290 37 1 0.000021122 -0.000020009 0.000002251 38 1 -0.000012086 0.000026547 -0.000009911 39 1 -0.000019439 -0.000002936 0.000028117 ------------------------------------------------------------------- Cartesian Forces: Max 0.003141014 RMS 0.000423743 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000665 Magnitude of corrector gradient = 0.0045848782 Magnitude of analytic gradient = 0.0045834792 Magnitude of difference = 0.0000552864 Angle between gradients (degrees)= 0.6908 Pt 42 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17214 NET REACTION COORDINATE UP TO THIS POINT = 0.17214 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879918 -1.397092 -0.625091 2 16 0 1.120781 -0.005339 -1.489492 3 7 0 -0.479393 -0.063363 -1.123450 4 6 0 -0.945246 -0.700624 -0.062726 5 6 0 -2.418078 -0.768114 0.103917 6 13 0 1.297161 2.563363 0.422518 7 8 0 1.763210 1.205268 -0.757599 8 6 0 1.703502 -2.655349 -1.190648 9 6 0 2.239459 -3.764079 -0.550561 10 6 0 2.943592 -3.605676 0.638424 11 6 0 3.116855 -2.341030 1.188163 12 6 0 2.584560 -1.223561 0.556532 13 6 0 -2.962103 -1.674181 1.010938 14 6 0 -4.338254 -1.773821 1.154193 15 6 0 -5.173513 -0.963093 0.393361 16 6 0 -4.630794 -0.055017 -0.509117 17 6 0 -3.254811 0.043320 -0.657092 18 6 0 2.934578 3.243796 1.211559 19 8 0 0.137312 3.615711 -0.280294 20 6 0 -0.408297 0.493134 1.496533 21 7 0 0.272158 1.426963 1.629773 22 6 0 -1.164757 3.398268 -0.730630 23 1 0 -0.392323 -1.531266 0.380425 24 1 0 1.153947 -2.769150 -2.119502 25 1 0 2.111375 -4.749344 -0.982567 26 1 0 3.364472 -4.472316 1.134677 27 1 0 3.668011 -2.219995 2.113043 28 1 0 2.716985 -0.231086 0.968017 29 1 0 -2.304430 -2.293272 1.612891 30 1 0 -4.759200 -2.481060 1.859235 31 1 0 -6.249045 -1.039706 0.505604 32 1 0 -5.282148 0.576270 -1.102187 33 1 0 -2.813242 0.738055 -1.360773 34 1 0 2.715599 3.964152 2.006378 35 1 0 3.562280 3.755392 0.475543 36 1 0 3.539671 2.445376 1.654630 37 1 0 -1.761110 2.811018 -0.015326 38 1 0 -1.180769 2.859126 -1.688788 39 1 0 -1.671235 4.358861 -0.877210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.805673 0.000000 3 N 2.755639 1.642532 0.000000 4 C 2.963592 2.605293 1.322216 0.000000 5 C 4.404525 3.955288 2.400333 1.483765 0.000000 6 Al 4.137909 3.207042 3.527868 3.989670 5.000325 7 O 2.608343 1.553689 2.602410 3.383934 4.703149 8 C 1.390751 2.729730 3.389386 3.479802 4.714337 9 C 2.395298 4.032513 4.627706 4.445794 5.576450 10 C 2.757846 4.562137 5.231540 4.904488 6.089743 11 C 2.389335 4.075488 4.843999 4.555910 5.855351 12 C 1.386674 2.795162 3.681876 3.621668 5.043678 13 C 5.118451 5.070220 3.648862 2.483602 1.392699 14 C 6.478692 6.318043 4.796262 3.761003 2.408652 15 C 7.139783 6.639320 5.014478 4.260886 2.777448 16 C 6.648608 5.834742 4.196617 3.768200 2.404252 17 C 5.333034 4.454330 2.816347 2.498162 1.392006 18 C 5.101316 4.598088 5.295731 5.677613 6.780355 19 O 5.318247 3.942255 3.824503 4.455336 5.088768 20 C 3.648310 3.391592 2.679376 2.035844 2.751245 21 N 3.955324 3.535740 3.219648 2.978800 3.792621 22 C 5.681255 4.169424 3.550623 4.158750 4.430127 23 H 2.488402 2.848600 2.103321 1.091821 2.182325 24 H 2.154726 2.834902 3.313790 3.593848 4.659088 25 H 3.379195 4.872764 5.356337 5.155693 6.127527 26 H 3.841574 5.645733 6.270033 5.850907 6.944168 27 H 3.372213 4.936734 5.685676 5.322086 6.571531 28 H 2.144351 2.939078 3.823506 3.833384 5.234877 29 H 4.829127 5.156694 3.973766 2.681716 2.148494 30 H 7.171106 7.205369 5.749645 4.627108 3.390602 31 H 8.215000 7.704846 6.074203 5.344928 3.861531 32 H 7.444258 6.440945 4.845208 4.638928 3.385993 33 H 5.208246 4.005713 2.479000 2.691492 2.137759 34 H 6.030416 5.524618 6.018693 6.280375 7.236597 35 H 5.530807 4.895444 5.785741 6.361101 7.507656 36 H 4.766179 4.662889 5.492211 5.741177 6.944495 37 H 5.597954 4.290725 3.336586 3.605484 3.640881 38 H 5.349266 3.679947 3.058182 3.920634 4.231028 39 H 6.767957 5.216941 4.586631 5.175793 5.273164 6 7 8 9 10 6 Al 0.000000 7 O 1.858575 0.000000 8 C 5.477442 3.885288 0.000000 9 C 6.470806 4.996408 1.387892 0.000000 10 C 6.388614 5.146588 2.405504 1.390892 0.000000 11 C 5.286830 4.265510 2.784799 2.412064 1.389806 12 C 4.002019 2.881105 2.424648 2.792665 2.410411 13 C 6.036916 5.809263 5.251433 5.819124 6.224683 14 C 7.148735 7.053919 6.540504 7.080510 7.526420 15 C 7.369285 7.358303 7.257145 7.980518 8.539948 16 C 6.547099 6.521759 6.881098 7.807639 8.443657 17 C 5.313814 5.151772 5.670305 6.685404 7.308470 18 C 1.940801 3.066803 6.487377 7.259378 6.873415 19 O 1.716575 2.946455 6.527472 7.678110 7.801774 20 C 2.889281 3.209936 4.646889 5.415262 5.363930 21 N 1.949231 2.823460 5.164183 5.964146 5.783319 22 C 2.843916 3.658273 6.714522 7.932234 8.234566 23 H 4.429685 3.664701 2.850318 3.574698 3.936759 24 H 5.909152 4.245231 1.085234 2.151696 3.392457 25 H 7.490854 5.969023 2.143472 1.083412 2.151320 26 H 7.367614 6.195137 3.386345 2.146458 1.083731 27 H 5.599939 4.858115 3.868230 3.394074 2.149277 28 H 3.181574 2.439375 3.400593 3.875068 3.398211 29 H 6.162414 5.865552 4.904534 5.243160 5.496701 30 H 8.011858 7.935910 7.148335 7.512289 7.879604 31 H 8.362668 8.416163 8.290390 8.977326 9.544968 32 H 7.039927 7.081769 7.697434 8.701580 9.390485 33 H 4.838108 4.639614 5.652000 6.815823 7.483711 34 H 2.546132 4.019708 7.420451 8.154152 7.695815 35 H 2.560178 3.355656 6.879597 7.703583 7.388818 36 H 2.561420 3.242304 6.122460 6.716454 6.164675 37 H 3.099364 3.943378 6.577696 7.715111 7.983456 38 H 3.268826 3.502766 6.243124 7.540582 8.013734 39 H 3.704656 4.664211 7.790137 9.021218 9.328859 11 12 13 14 15 11 C 0.000000 12 C 1.389616 0.000000 13 C 6.117992 5.583459 0.000000 14 C 7.476733 6.970319 1.387170 0.000000 15 C 8.441601 7.764160 2.403619 1.390612 0.000000 16 C 8.254252 7.386639 2.777910 2.409661 1.390544 17 C 7.048987 6.097222 2.412014 2.785068 2.407849 18 C 5.587849 4.528670 7.680989 8.835941 9.171069 19 O 6.820323 5.487063 6.265510 7.150909 7.044439 20 C 4.533682 3.576008 3.384521 4.549818 5.103418 21 N 4.741845 3.677544 4.523328 5.632681 6.074242 22 C 7.413064 6.088963 5.656258 6.354066 6.029507 23 H 3.690865 2.997920 2.649858 4.028390 4.814849 24 H 3.870005 3.405387 5.285876 6.470861 7.043655 25 H 3.394559 3.876064 6.258664 7.417358 8.324571 26 H 2.146289 3.390712 6.918846 8.161756 9.260745 27 H 1.083432 2.142305 6.743216 8.075812 9.094485 28 H 2.158756 1.082527 5.859728 7.224340 7.945189 29 H 5.438107 5.114919 1.085429 2.148645 3.389435 30 H 7.905833 7.563674 2.144812 1.083728 2.150504 31 H 9.480475 8.835665 3.385543 2.147257 1.084083 32 H 9.181481 8.238680 3.861662 3.391919 2.148977 33 H 7.151495 6.054772 3.386157 3.867847 3.397318 34 H 6.370699 5.388097 8.063374 9.132765 9.440215 35 H 6.154072 5.074689 8.504969 9.667016 9.928995 36 H 4.827634 3.947044 7.723870 8.950630 9.440765 37 H 7.196286 5.957323 4.755273 5.387968 5.104453 38 H 7.334033 5.990618 5.568891 6.286212 5.906498 39 H 8.490000 7.164554 6.452057 6.989233 6.496422 16 17 18 19 20 16 C 0.000000 17 C 1.387406 0.000000 18 C 8.430761 7.214113 0.000000 19 O 6.021747 4.940694 3.191965 0.000000 20 C 4.706653 3.597648 4.338452 3.633909 0.000000 21 N 5.550680 4.425351 3.250271 2.908119 1.163103 22 C 4.897720 3.953405 4.538778 1.394800 3.737953 23 H 4.575503 3.427769 5.878798 5.216170 2.311741 24 H 6.589619 5.430080 7.100855 6.721807 5.114569 25 H 8.229076 7.202188 8.329594 8.623471 6.322836 26 H 9.281103 8.210744 7.728461 8.822295 6.246633 27 H 8.968445 7.792413 5.586020 7.228372 4.935325 28 H 7.496851 6.195048 3.490195 4.796961 3.251339 29 H 3.863246 3.393480 7.633308 6.668008 3.372376 30 H 3.392825 3.868796 9.611851 8.107036 5.282778 31 H 2.148955 3.389726 10.158035 7.942046 6.119303 32 H 1.083752 2.142952 8.943361 6.267716 5.524010 33 H 2.158188 1.082962 6.777393 4.260764 3.742719 34 H 8.743621 7.623174 1.094806 3.463790 4.697513 35 H 9.089292 7.844429 1.094285 3.510157 5.239297 36 H 8.814208 7.568284 1.095411 4.085298 4.407119 37 H 4.085716 3.209854 4.872579 2.078880 3.080326 38 H 4.667604 3.646205 5.049362 2.072104 4.042389 39 H 5.326988 4.602180 5.178787 2.044364 4.708876 21 22 23 24 25 21 N 0.000000 22 C 3.394447 0.000000 23 H 3.279256 5.111889 0.000000 24 H 5.695786 6.733677 3.189505 0.000000 25 H 6.953690 8.785220 4.299102 2.475976 0.000000 26 H 6.678999 9.270350 4.830340 4.286827 2.475827 27 H 5.006563 7.937695 4.467955 4.953436 4.289932 28 H 3.027247 5.579026 3.421042 4.291577 4.958447 29 H 4.525399 6.259759 2.399121 5.110537 5.680495 30 H 6.374940 7.361653 4.707293 7.132928 7.773401 31 H 7.062173 6.861040 5.878647 8.042788 9.266751 32 H 6.248008 5.005461 5.527227 7.324622 9.112664 33 H 4.351741 3.192385 3.747324 5.349275 7.382847 34 H 3.542536 4.782112 6.519395 8.049782 9.231678 35 H 4.192700 4.891551 6.602779 7.423206 8.749957 36 H 3.422634 5.359955 5.735666 6.864914 7.794796 37 H 2.959077 1.100981 4.570080 6.638026 8.549314 38 H 3.895502 1.099544 4.917198 6.108511 8.320203 39 H 4.319463 1.095784 6.157179 7.767463 9.862993 26 27 28 29 30 26 H 0.000000 27 H 2.474325 0.000000 28 H 4.293606 2.484209 0.000000 29 H 6.092075 5.993794 5.466542 0.000000 30 H 8.395484 8.435073 7.858117 2.474237 0.000000 31 H 10.227329 10.115578 9.014287 4.284565 2.475773 32 H 10.259427 9.912727 8.302030 4.946992 4.288445 33 H 8.458096 7.926165 6.078314 4.276741 4.951556 34 H 8.506168 6.257966 4.321830 8.031866 9.870918 35 H 8.256438 6.196599 4.104761 8.502834 10.490709 36 H 6.939418 4.689596 2.883002 7.523965 9.653130 37 H 8.980037 7.701714 5.502244 5.385171 6.364638 38 H 9.076411 7.985115 5.639194 6.221809 7.342427 39 H 10.363191 8.985015 6.612786 7.131088 7.988002 31 32 33 34 35 31 H 0.000000 32 H 2.476138 0.000000 33 H 4.295176 2.487678 0.000000 34 H 10.375728 9.225230 7.232806 0.000000 35 H 10.920438 9.529951 7.288598 1.761790 0.000000 36 H 10.453947 9.429639 7.236512 1.763377 1.762640 37 H 5.936413 4.309650 2.685961 5.045584 5.428745 38 H 6.760449 4.730417 2.696573 5.482428 5.290003 39 H 7.212007 5.234244 3.827303 5.264521 5.439098 36 37 38 39 36 H 0.000000 37 H 5.569625 0.000000 38 H 5.799327 1.771887 0.000000 39 H 6.101244 1.773904 1.774379 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2845724 0.2184561 0.1459807 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2058.8803372146 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2058.8492443282 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.44455449 A.U. after 11 cycles Convg = 0.9665D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14181330D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041738 -0.000165934 0.000090511 2 16 0.001417279 -0.000475564 -0.000091399 3 7 -0.000439928 0.000628913 -0.000262482 4 6 -0.001127051 -0.002890216 -0.003429714 5 6 -0.000303199 -0.000488558 -0.000857282 6 13 -0.000704726 0.000305902 0.001030960 7 8 -0.000538785 -0.000169747 -0.000851029 8 6 0.000005505 -0.000038897 -0.000086629 9 6 0.000129717 -0.000085943 0.000022047 10 6 0.000001622 0.000077008 -0.000027371 11 6 0.000049563 0.000017288 0.000006229 12 6 -0.000143441 0.000061741 0.000006823 13 6 0.000041906 0.000000172 -0.000245166 14 6 0.000190318 0.000075888 0.000041111 15 6 0.000029076 -0.000019007 0.000070675 16 6 -0.000146658 0.000068260 0.000076844 17 6 -0.000357721 -0.000019826 -0.000240734 18 6 0.000153781 0.000021139 -0.000279293 19 8 0.000279648 0.000199969 -0.000517731 20 6 0.000622984 0.001914728 0.006154815 21 7 0.000910562 0.000932507 -0.000445342 22 6 -0.000041732 0.000002003 0.000100773 23 1 -0.000024282 0.000027143 -0.000246877 24 1 0.000014801 0.000002441 -0.000017171 25 1 -0.000021274 -0.000000665 -0.000018230 26 1 -0.000000586 -0.000010467 -0.000000097 27 1 -0.000003421 -0.000005434 0.000010608 28 1 -0.000027726 0.000008674 0.000035925 29 1 0.000013821 -0.000017189 -0.000019386 30 1 0.000015418 0.000018138 0.000032111 31 1 0.000004060 -0.000006236 0.000017639 32 1 -0.000017177 0.000040022 0.000018985 33 1 -0.000021946 0.000008760 -0.000039316 34 1 -0.000000867 -0.000009011 -0.000024754 35 1 0.000038928 0.000012116 0.000000570 36 1 0.000008649 0.000006298 -0.000015512 37 1 0.000038938 -0.000033238 -0.000010028 38 1 -0.000026625 -0.000011592 -0.000045675 39 1 0.000022307 0.000018413 0.000054594 ------------------------------------------------------------------- Cartesian Forces: Max 0.006154815 RMS 0.000789372 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879924 -1.397133 -0.625082 2 16 0 1.120755 -0.005332 -1.489489 3 7 0 -0.479325 -0.063235 -1.123685 4 6 0 -0.945232 -0.700681 -0.062474 5 6 0 -2.418171 -0.768227 0.103842 6 13 0 1.297177 2.563417 0.422451 7 8 0 1.763198 1.205291 -0.757600 8 6 0 1.703431 -2.655352 -1.190659 9 6 0 2.239490 -3.764099 -0.550551 10 6 0 2.943563 -3.605649 0.638439 11 6 0 3.116900 -2.341024 1.188191 12 6 0 2.584488 -1.223557 0.556550 13 6 0 -2.962136 -1.674183 1.010906 14 6 0 -4.338217 -1.773798 1.154175 15 6 0 -5.173477 -0.963065 0.393378 16 6 0 -4.630745 -0.055016 -0.509099 17 6 0 -3.254820 0.043314 -0.657092 18 6 0 2.934577 3.243797 1.211552 19 8 0 0.137363 3.615712 -0.280273 20 6 0 -0.408216 0.493304 1.496732 21 7 0 0.272112 1.426795 1.629862 22 6 0 -1.164772 3.398191 -0.730653 23 1 0 -0.392572 -1.532074 0.379038 24 1 0 1.153893 -2.769065 -2.119538 25 1 0 2.111094 -4.749328 -0.982573 26 1 0 3.364336 -4.472364 1.134693 27 1 0 3.667975 -2.220076 2.113140 28 1 0 2.716905 -0.231099 0.968136 29 1 0 -2.304553 -2.293525 1.612732 30 1 0 -4.759164 -2.480981 1.859291 31 1 0 -6.249003 -1.039624 0.505684 32 1 0 -5.282002 0.576513 -1.102053 33 1 0 -2.813141 0.738054 -1.360739 34 1 0 2.715662 3.964217 2.006314 35 1 0 3.562196 3.755389 0.475443 36 1 0 3.539846 2.445483 1.654553 37 1 0 -1.761189 2.811121 -0.015298 38 1 0 -1.180784 2.858733 -1.688709 39 1 0 -1.670879 4.358940 -0.877362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.805725 0.000000 3 N 2.755711 1.642383 0.000000 4 C 2.963625 2.605414 1.322715 0.000000 5 C 4.404597 3.955340 2.400617 1.483838 0.000000 6 Al 4.137980 3.207041 3.527860 3.989722 5.000518 7 O 2.608409 1.553706 2.602324 3.384010 4.703266 8 C 1.390735 2.729728 3.389393 3.479793 4.714295 9 C 2.395281 4.032555 4.627833 4.445807 5.576494 10 C 2.757782 4.562125 5.231629 4.904370 6.089742 11 C 2.389351 4.075539 4.844164 4.555853 5.855469 12 C 1.386649 2.795149 3.681914 3.621534 5.043696 13 C 5.118472 5.070211 3.649107 2.483496 1.392630 14 C 6.478650 6.317975 4.796428 3.760873 2.408515 15 C 7.139758 6.639262 5.014603 4.260834 2.777319 16 C 6.648574 5.834671 4.196674 3.768205 2.404132 17 C 5.333058 4.454314 2.816458 2.498259 1.391978 18 C 5.101348 4.598088 5.295708 5.677584 6.780507 19 O 5.318273 3.942237 3.824435 4.455412 5.088932 20 C 3.648483 3.391741 2.679810 2.035954 2.751640 21 N 3.955300 3.535751 3.219762 2.978603 3.792688 22 C 5.681237 4.169345 3.550462 4.158775 4.430173 23 H 2.488112 2.848244 2.103139 1.091595 2.182258 24 H 2.154696 2.834833 3.313705 3.593891 4.659014 25 H 3.379119 4.872702 5.356272 5.155507 6.127291 26 H 3.841528 5.645738 6.270122 5.850742 6.944111 27 H 3.372272 4.936836 5.685868 5.321985 6.571630 28 H 2.144415 2.939147 3.823583 3.833263 5.234933 29 H 4.829200 5.156776 3.974120 2.681646 2.148532 30 H 7.171076 7.205319 5.749841 4.626957 3.390483 31 H 8.214980 7.704792 6.074320 5.344874 3.861399 32 H 7.444190 6.440804 4.845147 4.638915 3.385858 33 H 5.208173 4.005589 2.478902 2.691567 2.137728 34 H 6.030487 5.524644 6.018738 6.280390 7.236828 35 H 5.530793 4.895367 5.785585 6.361039 7.507729 36 H 4.766316 4.662992 5.492359 5.741293 6.944826 37 H 5.598119 4.290834 3.336708 3.605657 3.641092 38 H 5.348984 3.679626 3.057645 3.920402 4.230745 39 H 6.767881 5.216780 4.586514 5.175941 5.273429 6 7 8 9 10 6 Al 0.000000 7 O 1.858549 0.000000 8 C 5.477474 3.885316 0.000000 9 C 6.470869 4.996455 1.387954 0.000000 10 C 6.388632 5.146585 2.405534 1.390871 0.000000 11 C 5.286898 4.265555 2.784892 2.412097 1.389802 12 C 4.002040 2.881113 2.424673 2.792678 2.410395 13 C 6.036992 5.809283 5.251390 5.819176 6.224674 14 C 7.148742 7.053873 6.540405 7.080510 7.526352 15 C 7.369280 7.358260 7.257057 7.980531 8.539886 16 C 6.547078 6.521705 6.880993 7.807634 8.443576 17 C 5.313851 5.151777 5.670251 6.685446 7.308440 18 C 1.940793 3.066789 6.487396 7.259391 6.873387 19 O 1.716483 2.946407 6.527452 7.678125 7.801721 20 C 2.889259 3.209982 4.647059 5.415459 5.364001 21 N 1.949490 2.823540 5.164101 5.964072 5.783171 22 C 2.843886 3.658217 6.714431 7.932203 8.234477 23 H 4.430596 3.665032 2.849374 3.574048 3.936597 24 H 5.909112 4.245190 1.085237 2.151821 3.392526 25 H 7.490847 5.969014 2.143413 1.083422 2.151438 26 H 7.367677 6.195175 3.386355 2.146384 1.083749 27 H 5.600082 4.858236 3.868331 3.394087 2.149262 28 H 3.181623 2.439455 3.400666 3.875103 3.398185 29 H 6.162719 5.865730 4.904473 5.243158 5.496693 30 H 8.011849 7.935864 7.148269 7.512316 7.879554 31 H 8.362635 8.416110 8.290318 8.977356 9.544914 32 H 7.039709 7.081586 7.697343 8.701604 9.390406 33 H 4.838019 4.639501 5.651863 6.815781 7.483589 34 H 2.546166 4.019711 7.420509 8.154212 7.695836 35 H 2.560062 3.355561 6.879572 7.703565 7.388786 36 H 2.561552 3.242381 6.122595 6.716570 6.164758 37 H 3.099448 3.943477 6.577796 7.715274 7.983546 38 H 3.268715 3.502552 6.242747 7.540264 8.013370 39 H 3.704425 4.663982 7.790021 9.021173 9.328741 11 12 13 14 15 11 C 0.000000 12 C 1.389664 0.000000 13 C 6.118070 5.583416 0.000000 14 C 7.476742 6.970205 1.387101 0.000000 15 C 8.441614 7.764052 2.403552 1.390597 0.000000 16 C 8.254249 7.386520 2.777836 2.409619 1.390531 17 C 7.049039 6.097164 2.411986 2.785019 2.407806 18 C 5.587845 4.528668 7.681016 8.835897 9.171022 19 O 6.820318 5.487004 6.265542 7.150893 7.044432 20 C 4.533768 3.576007 3.384750 4.549945 5.103539 21 N 4.741766 3.677423 4.523220 5.632512 6.074106 22 C 7.413047 6.088875 5.656193 6.353959 6.029404 23 H 3.691276 2.998262 2.649926 4.028323 4.814669 24 H 3.870102 3.405385 5.285843 6.470782 7.043578 25 H 3.394670 3.876088 6.258445 7.417080 8.324302 26 H 2.146322 3.390747 6.918771 8.161615 9.260615 27 H 1.083440 2.142420 6.743240 8.075759 9.094445 28 H 2.158750 1.082548 5.859678 7.224214 7.945077 29 H 5.438257 5.114985 1.085447 2.148530 3.389347 30 H 7.905843 7.563562 2.144759 1.083740 2.150494 31 H 9.480485 8.835552 3.385471 2.147244 1.084080 32 H 9.181438 8.238500 3.861607 3.391940 2.149045 33 H 7.151444 6.054611 3.386116 3.867822 3.397340 34 H 6.370744 5.388137 8.063484 9.132807 9.440243 35 H 6.154067 5.074681 8.504932 9.666908 9.928874 36 H 4.827735 3.947172 7.724098 8.950786 9.440909 37 H 7.196439 5.957394 4.755346 5.387970 5.104430 38 H 7.333765 5.990288 5.568524 6.285834 5.906168 39 H 8.489926 7.164392 6.452246 6.989443 6.496670 16 17 18 19 20 16 C 0.000000 17 C 1.387350 0.000000 18 C 8.430712 7.214123 0.000000 19 O 6.021748 4.940742 3.191907 0.000000 20 C 4.706778 3.597862 4.338296 3.633846 0.000000 21 N 5.550578 4.425317 3.250416 2.908287 1.162744 22 C 4.897621 3.953342 4.538796 1.394888 3.737913 23 H 4.575216 3.427518 5.879791 5.216821 2.313361 24 H 6.589508 5.430007 7.100810 6.721727 5.114748 25 H 8.228799 7.201971 8.329607 8.623383 6.322899 26 H 9.280966 8.210668 7.728502 8.822271 6.246685 27 H 8.968409 7.792446 5.586111 7.228421 4.935354 28 H 7.496745 6.195012 3.490206 4.796928 3.251239 29 H 3.863193 3.393512 7.633568 6.668246 3.372827 30 H 3.392797 3.868759 9.611779 8.106995 5.282856 31 H 2.148953 3.389680 10.157957 7.942012 6.119382 32 H 1.083771 2.142839 8.943118 6.267501 5.523984 33 H 2.158224 1.082988 6.777293 4.260727 3.742821 34 H 8.743639 7.623246 1.094795 3.463750 4.697396 35 H 9.089158 7.844352 1.094298 3.510000 5.239122 36 H 8.814331 7.568461 1.095402 4.085325 4.407165 37 H 4.085698 3.209921 4.872637 2.078961 3.080430 38 H 4.667295 3.645880 5.049355 2.072250 4.042172 39 H 5.327235 4.602393 5.178545 2.044172 4.708905 21 22 23 24 25 21 N 0.000000 22 C 3.394565 0.000000 23 H 3.280437 5.112262 0.000000 24 H 5.695680 6.733518 3.188194 0.000000 25 H 6.953499 8.785034 4.298028 2.475957 0.000000 26 H 6.678856 9.270274 4.830184 4.286876 2.475912 27 H 5.006506 7.937728 4.468612 4.953540 4.290038 28 H 3.027129 5.578983 3.421757 4.291621 4.958494 29 H 4.525513 6.259887 2.399475 5.110463 5.680186 30 H 6.374722 7.361530 4.707303 7.132904 7.773161 31 H 7.062007 6.860914 5.878463 8.042737 9.266500 32 H 6.247761 5.005136 5.526871 7.324542 9.112449 33 H 4.351648 3.192250 3.746927 5.349114 7.382578 34 H 3.542763 4.782169 6.520610 8.049774 9.231728 35 H 4.192814 4.891471 6.603540 7.423096 8.749955 36 H 3.422926 5.360065 5.736881 6.864987 7.794938 37 H 2.959260 1.100953 4.570772 6.638073 8.549303 38 H 3.895416 1.099610 4.916914 6.108064 8.319716 39 H 4.319590 1.095767 6.157650 7.767290 9.862805 26 27 28 29 30 26 H 0.000000 27 H 2.474340 0.000000 28 H 4.293628 2.484269 0.000000 29 H 6.091975 5.993904 5.466639 0.000000 30 H 8.395350 8.434997 7.857973 2.474075 0.000000 31 H 10.227201 10.115524 9.014160 4.284450 2.475759 32 H 10.259306 9.912642 8.301834 4.946957 4.288495 33 H 8.457947 7.926110 6.078184 4.276758 4.951543 34 H 8.506257 6.258098 4.321862 8.032235 9.870928 35 H 8.256493 6.196726 4.104796 8.503030 10.490585 36 H 6.939572 4.689792 2.883139 7.524422 9.653265 37 H 8.980125 7.701883 5.502324 5.385456 6.364611 38 H 9.076051 7.984912 5.638960 6.221586 7.342047 39 H 10.363093 8.984982 6.612637 7.131438 7.988197 31 32 33 34 35 31 H 0.000000 32 H 2.476249 0.000000 33 H 4.295209 2.487627 0.000000 34 H 10.375719 9.225027 7.232761 0.000000 35 H 10.920288 9.529617 7.288402 1.761759 0.000000 36 H 10.454063 9.429577 7.236556 1.763397 1.762570 37 H 5.936340 4.309366 2.685968 5.045665 5.428711 38 H 6.760132 4.729977 2.696189 5.482480 5.289935 39 H 7.212249 5.234258 3.827432 5.264326 5.438697 36 37 38 39 36 H 0.000000 37 H 5.569835 0.000000 38 H 5.799356 1.771847 0.000000 39 H 6.101111 1.773994 1.774570 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2845696 0.2184563 0.1459813 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2058.8747541113 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2058.8436608754 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.44455591 A.U. after 8 cycles Convg = 0.9382D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14180930D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070918 -0.000124594 0.000079749 2 16 0.001432196 -0.000474562 -0.000132201 3 7 -0.000598953 0.000461216 0.000092059 4 6 -0.001123133 -0.002597749 -0.003874871 5 6 -0.000176731 -0.000439299 -0.000825241 6 13 -0.000673952 0.000248655 0.001050715 7 8 -0.000526169 -0.000155043 -0.000819445 8 6 0.000051628 -0.000068504 -0.000059088 9 6 0.000057185 -0.000043272 -0.000026472 10 6 0.000023206 0.000035960 -0.000019509 11 6 0.000011043 0.000036585 -0.000012903 12 6 -0.000091967 0.000035194 0.000056864 13 6 0.000061621 -0.000067005 -0.000229315 14 6 0.000124838 0.000060469 0.000065099 15 6 0.000013714 -0.000016764 0.000072571 16 6 -0.000190507 0.000109634 0.000060997 17 6 -0.000307998 -0.000010078 -0.000262668 18 6 0.000164740 0.000031284 -0.000292868 19 8 0.000212047 0.000188359 -0.000538193 20 6 0.000169576 0.001167515 0.005940959 21 7 0.001363458 0.001576581 -0.000368406 22 6 0.000025993 0.000016022 0.000075073 23 1 0.000057361 -0.000010868 -0.000062275 24 1 0.000015107 -0.000005959 -0.000011649 25 1 0.000002993 -0.000002966 -0.000002736 26 1 0.000001308 0.000003273 -0.000000288 27 1 -0.000004188 0.000002359 0.000001624 28 1 -0.000035087 0.000000451 0.000018942 29 1 0.000018391 0.000007725 -0.000022479 30 1 0.000016306 0.000020260 0.000023655 31 1 0.000002599 -0.000005444 0.000016562 32 1 -0.000022942 0.000018664 0.000024281 33 1 -0.000035706 -0.000000162 -0.000027842 34 1 -0.000002253 -0.000007534 -0.000017039 35 1 0.000034230 0.000013223 0.000001758 36 1 0.000001358 -0.000000719 -0.000010301 37 1 0.000033825 -0.000028752 0.000007968 38 1 -0.000021246 0.000025804 -0.000012462 39 1 -0.000012971 0.000000041 0.000039376 ------------------------------------------------------------------- Cartesian Forces: Max 0.005940959 RMS 0.000781420 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000869 Magnitude of corrector gradient = 0.0084427082 Magnitude of analytic gradient = 0.0084523467 Magnitude of difference = 0.0000996076 Angle between gradients (degrees)= 0.6724 Pt 43 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879920 -1.397154 -0.625078 2 16 0 1.120735 -0.005326 -1.489490 3 7 0 -0.479315 -0.063179 -1.123756 4 6 0 -0.945204 -0.700660 -0.062399 5 6 0 -2.418195 -0.768293 0.103799 6 13 0 1.297197 2.563449 0.422396 7 8 0 1.763193 1.205309 -0.757593 8 6 0 1.703389 -2.655363 -1.190662 9 6 0 2.239490 -3.764104 -0.550551 10 6 0 2.943543 -3.605638 0.638450 11 6 0 3.116923 -2.341019 1.188207 12 6 0 2.584447 -1.223565 0.556576 13 6 0 -2.962154 -1.674202 1.010884 14 6 0 -4.338211 -1.773782 1.154174 15 6 0 -5.173458 -0.963038 0.393391 16 6 0 -4.630719 -0.055001 -0.509087 17 6 0 -3.254810 0.043308 -0.657094 18 6 0 2.934582 3.243799 1.211544 19 8 0 0.137383 3.615712 -0.280264 20 6 0 -0.408222 0.493306 1.496813 21 7 0 0.272128 1.426738 1.629926 22 6 0 -1.164762 3.398143 -0.730668 23 1 0 -0.392631 -1.532449 0.378554 24 1 0 1.153845 -2.769041 -2.119542 25 1 0 2.110971 -4.749336 -0.982532 26 1 0 3.364250 -4.472378 1.134718 27 1 0 3.667956 -2.220103 2.113187 28 1 0 2.716827 -0.231111 0.968187 29 1 0 -2.304608 -2.293648 1.612643 30 1 0 -4.759159 -2.480935 1.859318 31 1 0 -6.248982 -1.039554 0.505735 32 1 0 -5.281939 0.576637 -1.101965 33 1 0 -2.813087 0.738064 -1.360697 34 1 0 2.715698 3.964258 2.006278 35 1 0 3.562123 3.755395 0.475367 36 1 0 3.539946 2.445544 1.654514 37 1 0 -1.761242 2.811236 -0.015236 38 1 0 -1.180765 2.858496 -1.688620 39 1 0 -1.670734 4.358933 -0.877543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.805756 0.000000 3 N 2.755750 1.642336 0.000000 4 C 2.963618 2.605413 1.322842 0.000000 5 C 4.404602 3.955339 2.400694 1.483880 0.000000 6 Al 4.138012 3.207032 3.527854 3.989711 5.000614 7 O 2.608447 1.553725 2.602303 3.383995 4.703307 8 C 1.390733 2.729740 3.389408 3.479783 4.714246 9 C 2.395266 4.032572 4.627884 4.445814 5.576476 10 C 2.757753 4.562127 5.231667 4.904329 6.089714 11 C 2.389364 4.075572 4.844239 4.555839 5.855505 12 C 1.386650 2.795165 3.681935 3.621463 5.043680 13 C 5.118477 5.070207 3.649188 2.483507 1.392611 14 C 6.478637 6.317949 4.796478 3.760870 2.408477 15 C 7.139739 6.639225 5.014624 4.260836 2.777276 16 C 6.648552 5.834627 4.196670 3.768212 2.404096 17 C 5.333048 4.454283 2.816467 2.498286 1.391969 18 C 5.101366 4.598091 5.295698 5.677536 6.780575 19 O 5.318285 3.942223 3.824401 4.455393 5.089006 20 C 3.648541 3.391806 2.679946 2.035939 2.751747 21 N 3.955301 3.535774 3.219827 2.978537 3.792765 22 C 5.681206 4.169281 3.550367 4.158722 4.430193 23 H 2.487985 2.848152 2.103141 1.091628 2.182278 24 H 2.154689 2.834816 3.313682 3.593890 4.658938 25 H 3.379095 4.872700 5.356266 5.155447 6.127166 26 H 3.841500 5.645740 6.270146 5.850670 6.944042 27 H 3.372301 4.936887 5.685945 5.321947 6.571653 28 H 2.144425 2.939160 3.823578 3.833151 5.234900 29 H 4.829220 5.156803 3.974237 2.681670 2.148539 30 H 7.171065 7.205297 5.749899 4.626946 3.390443 31 H 8.214965 7.704756 6.074339 5.344875 3.861355 32 H 7.444158 6.440736 4.845104 4.638906 3.385813 33 H 5.208128 4.005517 2.478835 2.691559 2.137709 34 H 6.030530 5.524663 6.018760 6.280373 7.236941 35 H 5.530781 4.895310 5.785492 6.360944 7.507730 36 H 4.766398 4.663058 5.492444 5.741338 6.944992 37 H 5.598259 4.290948 3.336827 3.605767 3.641261 38 H 5.348782 3.679406 3.057334 3.920162 4.230555 39 H 6.767822 5.216659 4.586412 5.175938 5.273535 6 7 8 9 10 6 Al 0.000000 7 O 1.858513 0.000000 8 C 5.477494 3.885346 0.000000 9 C 6.470894 4.996478 1.387967 0.000000 10 C 6.388644 5.146589 2.405547 1.390872 0.000000 11 C 5.286934 4.265579 2.784943 2.412124 1.389804 12 C 4.002061 2.881133 2.424695 2.792680 2.410379 13 C 6.037058 5.809303 5.251359 5.819181 6.224661 14 C 7.148769 7.053862 6.540365 7.080510 7.526328 15 C 7.369282 7.358234 7.257011 7.980526 8.539853 16 C 6.547070 6.521675 6.880941 7.807620 8.443536 17 C 5.313866 5.151767 5.670208 6.685437 7.308408 18 C 1.940788 3.066773 6.487414 7.259396 6.873376 19 O 1.716437 2.946378 6.527448 7.678125 7.801696 20 C 2.889345 3.210037 4.647100 5.415498 5.363996 21 N 1.949616 2.823571 5.164085 5.964046 5.783104 22 C 2.843856 3.658164 6.714374 7.932160 8.234416 23 H 4.431007 3.665205 2.848978 3.573735 3.936460 24 H 5.909099 4.245194 1.085238 2.151862 3.392556 25 H 7.490852 5.969032 2.143400 1.083423 2.151465 26 H 7.367698 6.195188 3.386354 2.146362 1.083750 27 H 5.600147 4.858287 3.868383 3.394105 2.149262 28 H 3.181635 2.439475 3.400688 3.875107 3.398170 29 H 6.162878 5.865809 4.904426 5.243136 5.496677 30 H 8.011866 7.935849 7.148240 7.512329 7.879537 31 H 8.362618 8.416076 8.290283 8.977364 9.544889 32 H 7.039611 7.081504 7.697304 8.701608 9.390368 33 H 4.837963 4.639438 5.651798 6.815746 7.483524 34 H 2.546192 4.019708 7.420551 8.154246 7.695855 35 H 2.559967 3.355485 6.879561 7.703553 7.388778 36 H 2.561629 3.242421 6.122680 6.716638 6.164810 37 H 3.099511 3.943568 6.577917 7.715408 7.983644 38 H 3.268599 3.502388 6.242511 7.540038 8.013126 39 H 3.704351 4.663859 7.789935 9.021115 9.328675 11 12 13 14 15 11 C 0.000000 12 C 1.389673 0.000000 13 C 6.118110 5.583391 0.000000 14 C 7.476760 6.970155 1.387077 0.000000 15 C 8.441622 7.763993 2.403522 1.390587 0.000000 16 C 8.254250 7.386460 2.777810 2.409606 1.390526 17 C 7.049052 6.097121 2.411978 2.785007 2.407792 18 C 5.587842 4.528677 7.681048 8.835889 9.170996 19 O 6.820316 5.486987 6.265572 7.150888 7.044416 20 C 4.533793 3.575997 3.384788 4.549935 5.103524 21 N 4.741726 3.677364 4.523232 5.632486 6.074081 22 C 7.413021 6.088822 5.656174 6.353913 6.029349 23 H 3.691381 2.998348 2.649978 4.028329 4.814640 24 H 3.870153 3.405396 5.285800 6.470737 7.043525 25 H 3.394708 3.876092 6.258335 7.416967 8.324189 26 H 2.146328 3.390742 6.918707 8.161539 9.260534 27 H 1.083441 2.142456 6.743251 8.075743 9.094422 28 H 2.158749 1.082549 5.859621 7.224125 7.944979 29 H 5.438325 5.114998 1.085446 2.148487 3.389306 30 H 7.905861 7.563509 2.144735 1.083740 2.150488 31 H 9.480493 8.835491 3.385438 2.147232 1.084079 32 H 9.181420 8.238416 3.861581 3.391939 2.149060 33 H 7.151411 6.054527 3.386096 3.867809 3.397341 34 H 6.370772 5.388170 8.063563 9.132843 9.440256 35 H 6.154072 5.074691 8.504910 9.666843 9.928781 36 H 4.827791 3.947253 7.724240 8.950889 9.440989 37 H 7.196561 5.957482 4.755446 5.388013 5.104443 38 H 7.333567 5.990070 5.568305 6.285614 5.905971 39 H 8.489896 7.164324 6.452337 6.989528 6.496748 16 17 18 19 20 16 C 0.000000 17 C 1.387334 0.000000 18 C 8.430684 7.214120 0.000000 19 O 6.021735 4.940754 3.191885 0.000000 20 C 4.706778 3.597899 4.338309 3.633883 0.000000 21 N 5.550571 4.425340 3.250448 2.908365 1.162709 22 C 4.897566 3.953306 4.538792 1.394913 3.737928 23 H 4.575167 3.427484 5.880201 5.217138 2.313964 24 H 6.589443 5.429945 7.100803 6.721697 5.114781 25 H 8.228688 7.201872 8.329616 8.623355 6.322877 26 H 9.280886 8.210601 7.728513 8.822248 6.246653 27 H 8.968388 7.792443 5.586146 7.228436 4.935355 28 H 7.496651 6.194941 3.490221 4.796896 3.251177 29 H 3.863168 3.393516 7.633695 6.668354 3.372952 30 H 3.392786 3.868747 9.611755 8.106975 5.282819 31 H 2.148949 3.389664 10.157909 7.941974 6.119344 32 H 1.083771 2.142802 8.943002 6.267394 5.523922 33 H 2.158235 1.082988 6.777228 4.260689 3.742813 34 H 8.743646 7.623278 1.094794 3.463736 4.697440 35 H 9.089055 7.844274 1.094301 3.509890 5.239104 36 H 8.814401 7.568552 1.095399 4.085351 4.407282 37 H 4.085719 3.210008 4.872664 2.078990 3.080545 38 H 4.667114 3.645682 5.049306 2.072284 4.042021 39 H 5.327297 4.602447 5.178488 2.044115 4.708989 21 22 23 24 25 21 N 0.000000 22 C 3.394628 0.000000 23 H 3.280950 5.112465 0.000000 24 H 5.695657 6.733429 3.187669 0.000000 25 H 6.953429 8.784946 4.297550 2.475974 0.000000 26 H 6.678774 9.270206 4.830023 4.286894 2.475916 27 H 5.006460 7.937718 4.468801 4.953593 4.290069 28 H 3.027031 5.578918 3.421969 4.291628 4.958499 29 H 4.525609 6.259939 2.399594 5.110391 5.680024 30 H 6.374668 7.361473 4.707319 7.132878 7.773059 31 H 7.061960 6.860841 5.878432 8.042701 9.266404 32 H 6.247685 5.004988 5.526800 7.324502 9.112374 33 H 4.351627 3.192167 3.746843 5.349036 7.382474 34 H 3.542835 4.782190 6.521119 8.049789 9.231760 35 H 4.192817 4.891379 6.603843 7.423047 8.749957 36 H 3.423040 5.360114 5.737392 6.865047 7.795016 37 H 2.959390 1.100950 4.571189 6.638172 8.549383 38 H 3.895328 1.099612 4.916784 6.107804 8.319446 39 H 4.319709 1.095763 6.157899 7.767163 9.862701 26 27 28 29 30 26 H 0.000000 27 H 2.474345 0.000000 28 H 4.293627 2.484303 0.000000 29 H 6.091899 5.993953 5.466643 0.000000 30 H 8.395277 8.434972 7.857874 2.474015 0.000000 31 H 10.227127 10.115495 9.014053 4.284400 2.475750 32 H 10.259234 9.912596 8.301701 4.946931 4.288501 33 H 8.457854 7.926067 6.078071 4.276748 4.951530 34 H 8.506296 6.258158 4.321893 8.032422 9.870948 35 H 8.256521 6.196792 4.104830 8.503107 10.490513 36 H 6.939647 4.689886 2.883237 7.524659 9.653357 37 H 8.980206 7.701996 5.502372 5.385636 6.364632 38 H 9.075798 7.984735 5.638751 6.221410 7.341819 39 H 10.363026 8.984976 6.612557 7.131595 7.988278 31 32 33 34 35 31 H 0.000000 32 H 2.476276 0.000000 33 H 4.295214 2.487615 0.000000 34 H 10.375705 9.224931 7.232725 0.000000 35 H 10.920175 9.529423 7.288259 1.761746 0.000000 36 H 10.454124 9.429562 7.236575 1.763410 1.762552 37 H 5.936312 4.309260 2.686017 5.045688 5.428659 38 H 6.759942 4.729765 2.695968 5.482464 5.289825 39 H 7.212314 5.234208 3.827414 5.264312 5.438512 36 37 38 39 36 H 0.000000 37 H 5.569954 0.000000 38 H 5.799326 1.771836 0.000000 39 H 6.101111 1.774016 1.774606 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2845684 0.2184568 0.1459817 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2058.8716799914 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2058.8405865154 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.44455588 A.U. after 7 cycles Convg = 0.5719D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14180949D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081063 -0.000110013 0.000079908 2 16 0.001443859 -0.000470578 -0.000140008 3 7 -0.000632295 0.000425371 0.000185985 4 6 -0.001118838 -0.002586693 -0.003966753 5 6 -0.000136328 -0.000413893 -0.000811550 6 13 -0.000663545 0.000221906 0.001071289 7 8 -0.000523769 -0.000159916 -0.000817370 8 6 0.000067989 -0.000069648 -0.000052075 9 6 0.000036582 -0.000034278 -0.000029053 10 6 0.000028401 0.000026779 -0.000021593 11 6 -0.000006913 0.000036017 -0.000019524 12 6 -0.000078958 0.000030416 0.000059715 13 6 0.000073158 -0.000085797 -0.000231108 14 6 0.000107996 0.000054716 0.000070611 15 6 0.000004348 -0.000012798 0.000072065 16 6 -0.000200127 0.000121150 0.000059739 17 6 -0.000296002 -0.000011692 -0.000264198 18 6 0.000168205 0.000037977 -0.000298307 19 8 0.000187194 0.000189124 -0.000547518 20 6 0.000131168 0.001071267 0.005884848 21 7 0.001404404 0.001641694 -0.000364920 22 6 0.000040905 0.000026884 0.000076971 23 1 0.000055967 0.000031730 -0.000025816 24 1 0.000015540 -0.000009291 -0.000010148 25 1 0.000010754 -0.000003936 -0.000000927 26 1 0.000004345 0.000004855 -0.000000047 27 1 -0.000003502 0.000005039 -0.000000991 28 1 -0.000035889 0.000000823 0.000016158 29 1 0.000022480 0.000014071 -0.000019653 30 1 0.000014941 0.000019035 0.000022650 31 1 0.000001625 -0.000005262 0.000015900 32 1 -0.000027409 0.000013499 0.000022246 33 1 -0.000038787 0.000000288 -0.000028655 34 1 -0.000003071 -0.000008986 -0.000016091 35 1 0.000036053 0.000014493 0.000002783 36 1 -0.000002540 -0.000002966 -0.000009815 37 1 0.000035460 -0.000026872 0.000010898 38 1 -0.000019564 0.000030539 -0.000011110 39 1 -0.000022774 -0.000005052 0.000035466 ------------------------------------------------------------------- Cartesian Forces: Max 0.005884848 RMS 0.000782008 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000198 Magnitude of corrector gradient = 0.0084435317 Magnitude of analytic gradient = 0.0084587143 Magnitude of difference = 0.0000478996 Angle between gradients (degrees)= 0.3080 Pt 43 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17227 NET REACTION COORDINATE UP TO THIS POINT = 0.34441 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879662 -1.397507 -0.624820 2 16 0 1.122461 -0.005888 -1.489651 3 7 0 -0.481003 -0.061981 -1.123318 4 6 0 -0.948783 -0.709005 -0.074923 5 6 0 -2.418653 -0.769613 0.101215 6 13 0 1.296253 2.563762 0.423923 7 8 0 1.761938 1.204918 -0.759558 8 6 0 1.703600 -2.655572 -1.190831 9 6 0 2.239618 -3.764224 -0.550625 10 6 0 2.943632 -3.605547 0.638379 11 6 0 3.116897 -2.340909 1.188147 12 6 0 2.584184 -1.223455 0.556747 13 6 0 -2.961917 -1.674469 1.010139 14 6 0 -4.337850 -1.773610 1.154387 15 6 0 -5.173443 -0.963076 0.393621 16 6 0 -4.631344 -0.054621 -0.508892 17 6 0 -3.255762 0.043270 -0.657930 18 6 0 2.935117 3.243926 1.210589 19 8 0 0.137838 3.616170 -0.281568 20 6 0 -0.407723 0.496864 1.515604 21 7 0 0.275900 1.431121 1.628896 22 6 0 -1.164651 3.398221 -0.730426 23 1 0 -0.390763 -1.530902 0.377158 24 1 0 1.154445 -2.769371 -2.119942 25 1 0 2.111333 -4.749459 -0.982628 26 1 0 3.364430 -4.472212 1.134692 27 1 0 3.667825 -2.219931 2.113156 28 1 0 2.715498 -0.231074 0.968839 29 1 0 -2.303775 -2.293152 1.611900 30 1 0 -4.758590 -2.480216 1.860183 31 1 0 -6.248922 -1.039754 0.506335 32 1 0 -5.282944 0.577178 -1.101144 33 1 0 -2.814539 0.738069 -1.361807 34 1 0 2.715572 3.963909 2.005661 35 1 0 3.563530 3.755950 0.475504 36 1 0 3.539847 2.445437 1.654120 37 1 0 -1.759890 2.810207 -0.014857 38 1 0 -1.181525 2.859556 -1.689055 39 1 0 -1.671494 4.358776 -0.876181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.804963 0.000000 3 N 2.757692 1.645735 0.000000 4 C 2.962520 2.604973 1.317798 0.000000 5 C 4.404190 3.956466 2.398898 1.481626 0.000000 6 Al 4.139067 3.208593 3.528047 4.000005 5.001605 7 O 2.608568 1.551779 2.601565 3.388191 4.702877 8 C 1.390717 2.729074 3.391720 3.474120 4.713725 9 C 2.395083 4.031737 4.629941 4.441458 5.576027 10 C 2.757380 4.561000 5.233408 4.904044 6.089759 11 C 2.389060 4.074396 4.845747 4.559409 5.855998 12 C 1.386631 2.794074 3.683342 3.625675 5.043993 13 C 5.117683 5.071022 3.647834 2.482375 1.392854 14 C 6.478000 6.319081 4.795089 3.759037 2.408422 15 C 7.139484 6.640884 5.013190 4.258149 2.777012 16 C 6.649059 5.836998 4.195582 3.765342 2.404048 17 C 5.333808 4.456794 2.815484 2.495589 1.392060 18 C 5.101530 4.597641 5.295849 5.688839 6.782482 19 O 5.318715 3.943127 3.823650 4.464369 5.090900 20 C 3.660899 3.409661 2.698441 2.068004 2.765556 21 N 3.956314 3.536523 3.221325 2.997163 3.799691 22 C 5.681373 4.170763 3.548907 4.164804 4.431139 23 H 2.485273 2.846137 2.101737 1.091456 2.183585 24 H 2.154841 2.834630 3.316309 3.584798 4.658283 25 H 3.378947 4.872003 5.358400 5.149127 6.126554 26 H 3.841123 5.644613 6.271849 5.850530 6.944160 27 H 3.372005 4.935695 5.687203 5.327631 6.572408 28 H 2.144513 2.938137 3.824046 3.839897 5.234721 29 H 4.827654 5.156578 3.972662 2.681584 2.148613 30 H 7.170348 7.206279 5.748643 4.625630 3.390492 31 H 8.214704 7.706499 6.072948 5.342165 3.861095 32 H 7.445078 6.443611 4.844342 4.635984 3.385805 33 H 5.209545 4.008714 2.478377 2.689078 2.137817 34 H 6.030170 5.523993 6.018005 6.292254 7.238329 35 H 5.532110 4.896129 5.787147 6.371795 7.510482 36 H 4.766341 4.662194 5.492590 5.752209 6.946351 37 H 5.596718 4.291079 3.333722 3.611975 3.641779 38 H 5.350332 3.682239 3.057151 3.923547 4.231598 39 H 6.768211 5.218508 4.584914 5.181383 5.273890 6 7 8 9 10 6 Al 0.000000 7 O 1.861168 0.000000 8 C 5.478577 3.884943 0.000000 9 C 6.471714 4.996419 1.387907 0.000000 10 C 6.389070 5.146961 2.405440 1.390879 0.000000 11 C 5.287209 4.266423 2.784952 2.412213 1.389811 12 C 4.002427 2.881969 2.424957 2.792938 2.410441 13 C 6.036410 5.808399 5.251084 5.818850 6.224369 14 C 7.147690 7.052817 6.540414 7.080444 7.526103 15 C 7.368613 7.357278 7.257324 7.980695 8.539875 16 C 6.546944 6.520992 6.881970 7.808522 8.444262 17 C 5.314520 5.151414 5.671244 6.686383 7.309362 18 C 1.940964 3.068449 6.487490 7.259460 6.873338 19 O 1.716743 2.946237 6.527872 7.678547 7.802049 20 C 2.892641 3.222598 4.660507 5.425365 5.369439 21 N 1.943181 2.822090 5.166260 5.966415 5.784975 22 C 2.843395 3.657370 6.714704 7.932338 8.234342 23 H 4.428823 3.662097 2.847776 3.573151 3.935807 24 H 5.910470 4.244368 1.085251 2.151764 3.392450 25 H 7.491725 5.968789 2.143352 1.083407 2.151492 26 H 7.368004 6.195641 3.386235 2.146332 1.083746 27 H 5.600141 4.859473 3.868370 3.394163 2.149267 28 H 3.181555 2.441046 3.400926 3.875355 3.398281 29 H 6.161258 5.864327 4.903642 5.242422 5.495944 30 H 8.010348 7.934768 7.148380 7.512362 7.879302 31 H 8.361924 8.415160 8.290588 8.977483 9.544829 32 H 7.039756 7.081038 7.698735 8.702860 9.391362 33 H 4.839483 4.639483 5.653284 6.817123 7.484937 34 H 2.544951 4.020931 7.420187 8.153844 7.695332 35 H 2.562132 3.358404 6.880671 7.704460 7.389347 36 H 2.561465 3.244333 6.122569 6.716501 6.164545 37 H 3.097300 3.941422 6.576733 7.714030 7.981963 38 H 3.269794 3.502252 6.244103 7.541532 8.014451 39 H 3.704034 4.663569 7.790465 9.021414 9.328650 11 12 13 14 15 11 C 0.000000 12 C 1.389659 0.000000 13 C 6.117827 5.582849 0.000000 14 C 7.476377 6.969533 1.387021 0.000000 15 C 8.441530 7.763709 2.403544 1.390664 0.000000 16 C 8.254835 7.386854 2.778193 2.409889 1.390573 17 C 7.050042 6.097951 2.412350 2.785043 2.407487 18 C 5.587838 4.528594 7.681523 8.835998 9.171425 19 O 6.820678 5.487199 6.266406 7.151466 7.045217 20 C 4.536864 3.581957 3.390292 4.553177 5.109046 21 N 4.742756 3.677561 4.528907 5.637565 6.078932 22 C 7.412840 6.088553 5.656140 6.353703 6.029495 23 H 3.690189 2.996178 2.651812 4.030197 4.816298 24 H 3.870175 3.405683 5.285892 6.471327 7.044350 25 H 3.394780 3.876334 6.258159 7.417174 8.324585 26 H 2.146295 3.390756 6.918492 8.161369 9.260588 27 H 1.083419 2.142346 6.742970 8.075225 9.094201 28 H 2.158848 1.082536 5.858167 7.222434 7.943682 29 H 5.437420 5.113682 1.085373 2.148651 3.389440 30 H 7.905336 7.562719 2.144724 1.083726 2.150493 31 H 9.480318 8.835159 3.385422 2.147257 1.084084 32 H 9.182234 8.239089 3.861943 3.392172 2.149115 33 H 7.152923 6.055959 3.386471 3.867847 3.397035 34 H 6.370253 5.387519 8.063265 9.132061 9.439831 35 H 6.154595 5.075451 8.506277 9.667922 9.930288 36 H 4.827539 3.946935 7.724071 8.950318 9.440776 37 H 7.194739 5.955514 4.754767 5.387429 5.104593 38 H 7.334819 5.991259 5.568916 6.285998 5.906392 39 H 8.489754 7.164174 6.451623 6.988477 6.496010 16 17 18 19 20 16 C 0.000000 17 C 1.387091 0.000000 18 C 8.431391 7.215437 0.000000 19 O 6.022580 4.942042 3.192157 0.000000 20 C 4.716110 3.611277 4.337507 3.641090 0.000000 21 N 5.555052 4.430388 3.245409 2.905748 1.163191 22 C 4.897872 3.953947 4.538661 1.394795 3.746394 23 H 4.576791 3.428942 5.878356 5.215907 2.325549 24 H 6.590956 5.431238 7.100913 6.722220 5.130873 25 H 8.229801 7.202874 8.329647 8.623799 6.333302 26 H 9.281642 8.211578 7.728445 8.822619 6.250276 27 H 8.968830 7.793398 5.586164 7.228803 4.934383 28 H 7.496059 6.194964 3.490316 4.796784 3.253207 29 H 3.863465 3.393712 7.633235 6.668342 3.374681 30 H 3.392966 3.868769 9.611499 8.107282 5.283160 31 H 2.148891 3.389316 10.158368 7.942866 6.123676 32 H 1.083750 2.142653 8.943834 6.268337 5.533678 33 H 2.157915 1.082988 6.779018 4.262266 3.759048 34 H 8.743497 7.623841 1.094858 3.463677 4.692071 35 H 9.090954 7.846745 1.094268 3.511135 5.241594 36 H 8.814606 7.569431 1.095447 4.085484 4.404480 37 H 4.086143 3.210470 4.871644 2.078961 3.085810 38 H 4.667597 3.646524 5.049992 2.072246 4.055974 39 H 5.326695 4.602295 5.178645 2.044189 4.715095 21 22 23 24 25 21 N 0.000000 22 C 3.392797 0.000000 23 H 3.284032 5.110959 0.000000 24 H 5.698224 6.734103 3.187002 0.000000 25 H 6.956180 8.785236 4.297512 2.475857 0.000000 26 H 6.680764 9.270111 4.829766 4.286764 2.475915 27 H 5.006980 7.937406 4.467727 4.953592 4.290111 28 H 3.024931 5.578068 3.418844 4.291900 4.958734 29 H 4.530477 6.259059 2.401089 5.110060 5.679630 30 H 6.379510 7.360956 4.709403 7.133652 7.773473 31 H 7.066729 6.861123 5.880131 8.043553 9.266757 32 H 6.251646 5.005601 5.528364 7.326480 9.113860 33 H 4.356080 3.193303 3.747922 5.350676 7.383831 34 H 3.536802 4.781455 6.518764 8.049520 9.231346 35 H 4.188515 4.892641 6.602796 7.424274 8.750829 36 H 3.418015 5.359680 5.735120 6.864977 7.794846 37 H 2.957742 1.100958 4.568743 6.637501 8.548187 38 H 3.895293 1.099734 4.916367 6.109602 8.321002 39 H 4.317281 1.095810 6.156251 7.768098 9.863116 26 27 28 29 30 26 H 0.000000 27 H 2.474310 0.000000 28 H 4.293702 2.484339 0.000000 29 H 6.091352 5.993048 5.464320 0.000000 30 H 8.395108 8.434229 7.855897 2.474420 0.000000 31 H 10.227078 10.115164 9.012696 4.284561 2.475666 32 H 10.260233 9.913213 8.301395 4.947207 4.288597 33 H 8.459267 7.927558 6.078853 4.276928 4.951556 34 H 8.505748 6.257653 4.321213 8.031170 9.869702 35 H 8.256926 6.197091 4.105959 8.503429 10.491177 36 H 6.939341 4.689643 2.883206 7.523558 9.652388 37 H 8.978516 7.700053 5.499649 5.383904 6.363691 38 H 9.077119 7.985875 5.639431 6.221427 7.342047 39 H 10.362938 8.984645 6.611847 7.130110 7.986843 31 32 33 34 35 31 H 0.000000 32 H 2.476201 0.000000 33 H 4.294833 2.487338 0.000000 34 H 10.375296 9.224881 7.233811 0.000000 35 H 10.921719 9.531554 7.291302 1.761721 0.000000 36 H 10.453897 9.429927 7.238035 1.763170 1.762709 37 H 5.936771 4.310261 2.687065 5.044133 5.428967 38 H 6.760389 4.730383 2.697134 5.482508 5.291918 39 H 7.211679 5.233895 3.827780 5.263771 5.440214 36 37 38 39 36 H 0.000000 37 H 5.568281 0.000000 38 H 5.799972 1.771970 0.000000 39 H 6.100932 1.774192 1.774400 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2843752 0.2183644 0.1459495 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2058.3365072729 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2058.3054189882 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.44505140 A.U. after 11 cycles Convg = 0.8984D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14299558D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113394 -0.000165846 0.000119445 2 16 0.001990762 -0.000683366 -0.000205146 3 7 -0.000792597 0.000737784 -0.000001019 4 6 -0.001530144 -0.003768220 -0.005277333 5 6 -0.000219984 -0.000664636 -0.001207823 6 13 -0.000895868 0.000410726 0.001419016 7 8 -0.000734274 -0.000194171 -0.001160540 8 6 0.000069473 -0.000109956 -0.000078978 9 6 0.000058723 -0.000056588 -0.000038616 10 6 0.000028821 0.000050458 -0.000023604 11 6 0.000006167 0.000053568 -0.000015639 12 6 -0.000144209 0.000037425 0.000102338 13 6 0.000097399 -0.000123005 -0.000343911 14 6 0.000162327 0.000095227 0.000102339 15 6 0.000023937 -0.000007879 0.000116769 16 6 -0.000273375 0.000183698 0.000093886 17 6 -0.000432553 -0.000013225 -0.000385319 18 6 0.000244898 0.000053107 -0.000431355 19 8 0.000296195 0.000275097 -0.000780415 20 6 0.000641672 0.002141978 0.008538444 21 7 0.001481734 0.001582166 -0.000540816 22 6 0.000058296 0.000010990 0.000097000 23 1 -0.000007617 0.000100487 -0.000136332 24 1 0.000020623 -0.000009257 -0.000014983 25 1 0.000007571 -0.000005996 -0.000000842 26 1 0.000002116 0.000006209 0.000000504 27 1 -0.000006360 0.000005018 0.000001432 28 1 -0.000050984 -0.000001038 0.000025622 29 1 0.000027670 0.000009861 -0.000038149 30 1 0.000023204 0.000030661 0.000034417 31 1 0.000004032 -0.000005916 0.000024782 32 1 -0.000035046 0.000027336 0.000036925 33 1 -0.000051738 -0.000001064 -0.000041865 34 1 -0.000001248 -0.000011158 -0.000025885 35 1 0.000046268 0.000019274 -0.000000182 36 1 0.000000963 -0.000000326 -0.000016934 37 1 0.000047184 -0.000033541 0.000015823 38 1 -0.000028640 0.000031331 -0.000010475 39 1 -0.000022006 -0.000007213 0.000047419 ------------------------------------------------------------------- Cartesian Forces: Max 0.008538444 RMS 0.001100364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879662 -1.397514 -0.624815 2 16 0 1.122453 -0.005894 -1.489658 3 7 0 -0.480977 -0.061938 -1.123407 4 6 0 -0.948768 -0.708986 -0.074826 5 6 0 -2.418660 -0.769657 0.101173 6 13 0 1.296265 2.563789 0.423895 7 8 0 1.761941 1.204937 -0.759558 8 6 0 1.703587 -2.655582 -1.190832 9 6 0 2.239618 -3.764227 -0.550629 10 6 0 2.943625 -3.605541 0.638384 11 6 0 3.116908 -2.340908 1.188154 12 6 0 2.584168 -1.223464 0.556764 13 6 0 -2.961922 -1.674474 1.010128 14 6 0 -4.337849 -1.773597 1.154396 15 6 0 -5.173434 -0.963069 0.393631 16 6 0 -4.631344 -0.054609 -0.508887 17 6 0 -3.255768 0.043271 -0.657942 18 6 0 2.935122 3.243923 1.210584 19 8 0 0.137850 3.616172 -0.281576 20 6 0 -0.407651 0.496946 1.515716 21 7 0 0.275811 1.430981 1.628921 22 6 0 -1.164644 3.398210 -0.730431 23 1 0 -0.390948 -1.530990 0.376886 24 1 0 1.154430 -2.769359 -2.119945 25 1 0 2.111300 -4.749471 -0.982604 26 1 0 3.364397 -4.472213 1.134706 27 1 0 3.667817 -2.219939 2.113175 28 1 0 2.715482 -0.231082 0.968850 29 1 0 -2.303787 -2.293208 1.611838 30 1 0 -4.758581 -2.480188 1.860208 31 1 0 -6.248911 -1.039742 0.506357 32 1 0 -5.282943 0.577230 -1.101096 33 1 0 -2.814532 0.738066 -1.361813 34 1 0 2.715605 3.963928 2.005640 35 1 0 3.563488 3.755939 0.475453 36 1 0 3.539886 2.445456 1.654101 37 1 0 -1.759897 2.810238 -0.014841 38 1 0 -1.181525 2.859506 -1.689030 39 1 0 -1.671463 4.358770 -0.876205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.804972 0.000000 3 N 2.757711 1.645681 0.000000 4 C 2.962528 2.605004 1.317961 0.000000 5 C 4.404183 3.956457 2.398974 1.481634 0.000000 6 Al 4.139090 3.208608 3.528055 3.999993 5.001667 7 O 2.608595 1.551807 2.601546 3.388200 4.702903 8 C 1.390723 2.729076 3.391733 3.474146 4.713693 9 C 2.395078 4.031736 4.629973 4.441474 5.576006 10 C 2.757367 4.560996 5.233443 4.904022 6.089740 11 C 2.389064 4.074410 4.845801 4.559387 5.856011 12 C 1.386633 2.794088 3.683372 3.625635 5.043985 13 C 5.117683 5.071016 3.647921 2.482354 1.392848 14 C 6.477999 6.319073 4.795167 3.759023 2.408415 15 C 7.139477 6.640870 5.013242 4.258147 2.776999 16 C 6.649063 5.836991 4.195622 3.765367 2.404047 17 C 5.333816 4.456791 2.815527 2.495629 1.392069 18 C 5.101532 4.597650 5.295844 5.688793 6.782521 19 O 5.318719 3.943129 3.823627 4.464356 5.090947 20 C 3.660963 3.409741 2.698647 2.068067 2.765750 21 N 3.956267 3.536516 3.221311 2.996966 3.799604 22 C 5.681366 4.170751 3.548867 4.164790 4.431166 23 H 2.485335 2.846100 2.101689 1.091283 2.183406 24 H 2.154839 2.834612 3.316289 3.584843 4.658235 25 H 3.378947 4.872006 5.358422 5.149136 6.126502 26 H 3.841110 5.644608 6.271882 5.850491 6.944124 27 H 3.372013 4.935714 5.687260 5.327587 6.572417 28 H 2.144511 2.938148 3.824069 3.839842 5.234725 29 H 4.827641 5.156568 3.972753 2.681543 2.148607 30 H 7.170341 7.206268 5.748721 4.625602 3.390480 31 H 8.214697 7.706486 6.072998 5.342162 3.861081 32 H 7.445089 6.443610 4.844369 4.636016 3.385804 33 H 5.209542 4.008700 2.478372 2.689121 2.137819 34 H 6.030188 5.524014 6.018029 6.292225 7.238404 35 H 5.532083 4.896090 5.787075 6.371720 7.510472 36 H 4.766364 4.662223 5.492624 5.752192 6.946424 37 H 5.596752 4.291110 3.333760 3.611989 3.641850 38 H 5.350294 3.682198 3.057047 3.923514 4.231566 39 H 6.768198 5.218485 4.584870 5.181375 5.273930 6 7 8 9 10 6 Al 0.000000 7 O 1.861153 0.000000 8 C 5.478603 3.884973 0.000000 9 C 6.471738 4.996441 1.387906 0.000000 10 C 6.389087 5.146972 2.405442 1.390884 0.000000 11 C 5.287237 4.266443 2.784973 2.412227 1.389811 12 C 4.002453 2.881995 2.424969 2.792939 2.410428 13 C 6.036447 5.808414 5.251073 5.818853 6.224363 14 C 7.147712 7.052824 6.540408 7.080451 7.526098 15 C 7.368626 7.357277 7.257309 7.980693 8.539860 16 C 6.546957 6.520996 6.881966 7.808529 8.444259 17 C 5.314545 5.151427 5.671241 6.686391 7.309361 18 C 1.940957 3.068432 6.487498 7.259460 6.873329 19 O 1.716719 2.946216 6.527877 7.678549 7.802041 20 C 2.892618 3.222615 4.660596 5.425441 5.369466 21 N 1.943364 2.822146 5.166193 5.966336 5.784890 22 C 2.843378 3.657347 6.714694 7.932328 8.234322 23 H 4.429008 3.662203 2.847722 3.573165 3.935927 24 H 5.910474 4.244379 1.085250 2.151778 3.392462 25 H 7.491748 5.968817 2.143352 1.083408 2.151497 26 H 7.368022 6.195655 3.386232 2.146328 1.083746 27 H 5.600177 4.859500 3.868391 3.394175 2.149269 28 H 3.181581 2.441063 3.400935 3.875354 3.398269 29 H 6.161331 5.864357 4.903602 5.242393 5.495922 30 H 8.010360 7.934767 7.148372 7.512369 7.879293 31 H 8.361933 8.415158 8.290574 8.977481 9.544814 32 H 7.039743 7.081034 7.698747 8.702883 9.391367 33 H 4.839491 4.639481 5.653271 6.817118 7.484924 34 H 2.544963 4.020924 7.420211 8.153861 7.695340 35 H 2.562066 3.358338 6.880649 7.704438 7.389328 36 H 2.561493 3.244337 6.122600 6.716524 6.164559 37 H 3.097314 3.941438 6.576767 7.714064 7.981983 38 H 3.269763 3.502215 6.244058 7.541486 8.014397 39 H 3.704002 4.663532 7.790449 9.021399 9.328627 11 12 13 14 15 11 C 0.000000 12 C 1.389657 0.000000 13 C 6.117842 5.582836 0.000000 14 C 7.476388 6.969514 1.387016 0.000000 15 C 8.441533 7.763685 2.403529 1.390655 0.000000 16 C 8.254848 7.386843 2.778190 2.409890 1.390575 17 C 7.050062 6.097948 2.412353 2.785045 2.407482 18 C 5.587834 4.528598 7.681532 8.835993 9.171416 19 O 6.820681 5.487200 6.266420 7.151470 7.045218 20 C 4.536874 3.581952 3.390426 4.553282 5.109150 21 N 4.742705 3.677514 4.528760 5.637407 6.078790 22 C 7.412835 6.088541 5.656136 6.353691 6.029483 23 H 3.690416 2.996371 2.651696 4.030063 4.816118 24 H 3.870195 3.405688 5.285876 6.471320 7.044332 25 H 3.394792 3.876336 6.258128 7.417150 8.324555 26 H 2.146292 3.390744 6.918466 8.161342 9.260553 27 H 1.083419 2.142352 6.742973 8.075220 9.094190 28 H 2.158842 1.082534 5.858157 7.222414 7.943657 29 H 5.437436 5.113671 1.085370 2.148641 3.389421 30 H 7.905339 7.562691 2.144714 1.083724 2.150489 31 H 9.480319 8.835133 3.385405 2.147244 1.084084 32 H 9.182248 8.239079 3.861939 3.392172 2.149121 33 H 7.152929 6.055947 3.386470 3.867849 3.397037 34 H 6.370265 5.387537 8.063308 9.132088 9.439853 35 H 6.154585 5.075444 8.506247 9.667878 9.930234 36 H 4.827556 3.946964 7.724120 8.950353 9.440804 37 H 7.194771 5.955534 4.754794 5.387438 5.104599 38 H 7.334782 5.991217 5.568863 6.285944 5.906344 39 H 8.489744 7.164156 6.451633 6.988482 6.496019 16 17 18 19 20 16 C 0.000000 17 C 1.387086 0.000000 18 C 8.431388 7.215447 0.000000 19 O 6.022585 4.942056 3.192152 0.000000 20 C 4.716229 3.611423 4.337409 3.641071 0.000000 21 N 5.554941 4.430297 3.245566 2.905872 1.162908 22 C 4.897862 3.953944 4.538658 1.394801 3.746404 23 H 4.576599 3.428755 5.878570 5.215983 2.325884 24 H 6.590946 5.431224 7.100905 6.722205 5.130972 25 H 8.229786 7.202860 8.329652 8.623800 6.333372 26 H 9.281622 8.211563 7.728441 8.822610 6.250285 27 H 8.968832 7.793410 5.586171 7.228810 4.934356 28 H 7.496047 6.194962 3.490321 4.796782 3.253160 29 H 3.863460 3.393715 7.633281 6.668387 3.374838 30 H 3.392968 3.868769 9.611479 8.107274 5.283238 31 H 2.148891 3.389309 10.158355 7.942865 6.123769 32 H 1.083749 2.142647 8.943808 6.268316 5.533771 33 H 2.157921 1.082988 6.779017 4.262273 3.759174 34 H 8.743521 7.623878 1.094856 3.463685 4.691984 35 H 9.090901 7.846703 1.094268 3.511071 5.241481 36 H 8.814639 7.569475 1.095444 4.085495 4.404417 37 H 4.086152 3.210501 4.871648 2.078972 3.085853 38 H 4.667554 3.646479 5.049982 2.072251 4.055979 39 H 5.326701 4.602303 5.178629 2.044175 4.715102 21 22 23 24 25 21 N 0.000000 22 C 3.392851 0.000000 23 H 3.284118 5.110946 0.000000 24 H 5.698142 6.734075 3.186835 0.000000 25 H 6.956081 8.785220 4.297450 2.475881 0.000000 26 H 6.680667 9.270087 4.829876 4.286773 2.475909 27 H 5.006938 7.937403 4.467989 4.953613 4.290119 28 H 3.024921 5.578055 3.419078 4.291898 4.958734 29 H 4.530364 6.259082 2.401049 5.110009 5.679555 30 H 6.379330 7.360935 4.709294 7.133649 7.773448 31 H 7.066585 6.861111 5.879951 8.043538 9.266727 32 H 6.251530 5.005568 5.528167 7.326492 9.113869 33 H 4.356012 3.193296 3.747726 5.350650 7.383812 34 H 3.536995 4.781470 6.519021 8.049527 9.231365 35 H 4.188644 4.892582 6.602946 7.424228 8.750815 36 H 3.418184 5.359695 5.735404 6.864993 7.794873 37 H 2.957771 1.100957 4.568778 6.637520 8.548212 38 H 3.895294 1.099727 4.916246 6.109542 8.320953 39 H 4.317347 1.095807 6.156235 7.768062 9.863096 26 27 28 29 30 26 H 0.000000 27 H 2.474309 0.000000 28 H 4.293692 2.484345 0.000000 29 H 6.091307 5.993059 5.464326 0.000000 30 H 8.395076 8.434211 7.855866 2.474402 0.000000 31 H 10.227042 10.115149 9.012668 4.284539 2.475657 32 H 10.260223 9.913213 8.301376 4.947201 4.288599 33 H 8.459243 7.927559 6.078841 4.276924 4.951556 34 H 8.505759 6.257674 4.321232 8.031259 9.869714 35 H 8.256921 6.197107 4.105958 8.503438 10.491123 36 H 6.939360 4.689673 2.883239 7.523645 9.652410 37 H 8.978527 7.700079 5.499664 5.383963 6.363688 38 H 9.077059 7.985841 5.639391 6.221387 7.341986 39 H 10.362911 8.984638 6.611828 7.130148 7.986840 31 32 33 34 35 31 H 0.000000 32 H 2.476207 0.000000 33 H 4.294837 2.487346 0.000000 34 H 10.375313 9.224874 7.233834 0.000000 35 H 10.921662 9.531476 7.291245 1.761715 0.000000 36 H 10.453922 9.429936 7.238063 1.763172 1.762706 37 H 5.936770 4.310235 2.687096 5.044152 5.428920 38 H 6.760345 4.730336 2.697089 5.482515 5.291856 39 H 7.211688 5.233871 3.827783 5.263773 5.440138 36 37 38 39 36 H 0.000000 37 H 5.568315 0.000000 38 H 5.799973 1.771963 0.000000 39 H 6.100933 1.774182 1.774406 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2843739 0.2183640 0.1459497 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2058.3343061849 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2058.3032178848 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.44505174 A.U. after 7 cycles Convg = 0.8439D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14299685D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000117658 -0.000165804 0.000120858 2 16 0.001999365 -0.000671442 -0.000209720 3 7 -0.000841726 0.000674224 0.000116280 4 6 -0.001563263 -0.003631862 -0.005432884 5 6 -0.000210961 -0.000639072 -0.001193791 6 13 -0.000899700 0.000382143 0.001431281 7 8 -0.000734068 -0.000197778 -0.001153683 8 6 0.000074594 -0.000102219 -0.000075658 9 6 0.000054847 -0.000056770 -0.000033857 10 6 0.000030051 0.000046948 -0.000025220 11 6 -0.000000312 0.000049998 -0.000016240 12 6 -0.000141103 0.000038684 0.000096838 13 6 0.000098770 -0.000131108 -0.000349764 14 6 0.000162117 0.000091067 0.000103516 15 6 0.000017501 -0.000003314 0.000115493 16 6 -0.000273277 0.000184290 0.000094995 17 6 -0.000424582 -0.000019161 -0.000384656 18 6 0.000242986 0.000055759 -0.000430848 19 8 0.000287794 0.000276169 -0.000779260 20 6 0.000271407 0.001608491 0.008435776 21 7 0.001861210 0.002102904 -0.000498189 22 6 0.000057797 0.000014526 0.000100253 23 1 0.000061399 0.000038427 -0.000069214 24 1 0.000020540 -0.000010994 -0.000015010 25 1 0.000009586 -0.000005468 -0.000001287 26 1 0.000003452 0.000005920 0.000000255 27 1 -0.000005498 0.000005429 0.000000841 28 1 -0.000051308 0.000000403 0.000025737 29 1 0.000029203 0.000012008 -0.000033685 30 1 0.000021690 0.000029603 0.000034473 31 1 0.000003307 -0.000005093 0.000024907 32 1 -0.000036121 0.000025634 0.000035367 33 1 -0.000052363 -0.000000128 -0.000041270 34 1 -0.000001301 -0.000010692 -0.000024713 35 1 0.000047810 0.000019693 -0.000000169 36 1 0.000000506 -0.000001895 -0.000016912 37 1 0.000048822 -0.000033967 0.000016523 38 1 -0.000027570 0.000031073 -0.000012619 39 1 -0.000023942 -0.000006628 0.000045256 ------------------------------------------------------------------- Cartesian Forces: Max 0.008435776 RMS 0.001099386 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000091 Magnitude of corrector gradient = 0.0118864122 Magnitude of analytic gradient = 0.0118916793 Magnitude of difference = 0.0000604323 Angle between gradients (degrees)= 0.2901 Pt 44 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17245 NET REACTION COORDINATE UP TO THIS POINT = 0.51686 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879389 -1.397888 -0.624539 2 16 0 1.124154 -0.006457 -1.489836 3 7 0 -0.482628 -0.060642 -1.123125 4 6 0 -0.952294 -0.717204 -0.087154 5 6 0 -2.419125 -0.771086 0.098476 6 13 0 1.295363 2.564172 0.425331 7 8 0 1.760695 1.204599 -0.761520 8 6 0 1.703754 -2.655811 -1.191000 9 6 0 2.239736 -3.764353 -0.550703 10 6 0 2.943691 -3.605438 0.638327 11 6 0 3.116901 -2.340796 1.188119 12 6 0 2.583846 -1.223377 0.556986 13 6 0 -2.961694 -1.674784 1.009322 14 6 0 -4.337482 -1.773393 1.154627 15 6 0 -5.173396 -0.963065 0.393896 16 6 0 -4.631961 -0.054188 -0.508670 17 6 0 -3.256722 0.043221 -0.658816 18 6 0 2.935675 3.244054 1.209605 19 8 0 0.138336 3.616646 -0.282902 20 6 0 -0.407103 0.500479 1.534806 21 7 0 0.279471 1.435107 1.627945 22 6 0 -1.164508 3.398240 -0.730205 23 1 0 -0.389302 -1.529605 0.375074 24 1 0 1.154981 -2.769668 -2.120345 25 1 0 2.111570 -4.749619 -0.982637 26 1 0 3.364496 -4.472053 1.134712 27 1 0 3.667670 -2.219788 2.113193 28 1 0 2.714077 -0.231066 0.969550 29 1 0 -2.302985 -2.292866 1.610936 30 1 0 -4.757998 -2.479392 1.861137 31 1 0 -6.248825 -1.039855 0.507049 32 1 0 -5.283929 0.577922 -1.100143 33 1 0 -2.815955 0.738076 -1.362923 34 1 0 2.715579 3.963639 2.004967 35 1 0 3.564790 3.756479 0.475445 36 1 0 3.539899 2.445404 1.653632 37 1 0 -1.758574 2.809351 -0.014371 38 1 0 -1.182263 2.860312 -1.689355 39 1 0 -1.672118 4.358573 -0.875042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.804217 0.000000 3 N 2.759699 1.648988 0.000000 4 C 2.961510 2.604672 1.313353 0.000000 5 C 4.403732 3.957552 2.397303 1.479512 0.000000 6 Al 4.140197 3.210188 3.528260 4.010241 5.002820 7 O 2.608791 1.549931 2.600787 3.392404 4.702533 8 C 1.390717 2.728427 3.394079 3.468611 4.713074 9 C 2.394882 4.030915 4.632106 4.437235 5.575488 10 C 2.756963 4.559875 5.235261 4.903766 6.089729 11 C 2.388774 4.073282 4.847428 4.562973 5.856526 12 C 1.386620 2.793041 3.684832 3.629796 5.044257 13 C 5.116861 5.071811 3.646718 2.481312 1.393087 14 C 6.477339 6.320183 4.793909 3.757267 2.408353 15 C 7.139192 6.642491 5.011888 4.255533 2.776713 16 C 6.649559 5.839334 4.194587 3.762607 2.403999 17 C 5.334567 4.459275 2.814598 2.493076 1.392176 18 C 5.101711 4.597218 5.295983 5.699952 6.784530 19 O 5.319166 3.944034 3.822828 4.473259 5.092961 20 C 3.673502 3.427855 2.717564 2.100176 2.779957 21 N 3.957182 3.537253 3.222801 3.015170 3.806440 22 C 5.681489 4.172167 3.547282 4.170782 4.432161 23 H 2.482647 2.844015 2.100277 1.091151 2.184500 24 H 2.154990 2.834401 3.318891 3.575903 4.657439 25 H 3.378793 4.871327 5.360607 5.142910 6.125743 26 H 3.840702 5.643486 6.273654 5.850344 6.944150 27 H 3.371742 4.934585 5.688641 5.333231 6.573196 28 H 2.144597 2.937156 3.824560 3.846457 5.234516 29 H 4.826032 5.156329 3.971348 2.681527 2.148683 30 H 7.169599 7.207228 5.747604 4.624341 3.390517 31 H 8.214411 7.708195 6.071684 5.339515 3.860799 32 H 7.446016 6.446463 4.843633 4.633202 3.385795 33 H 5.210932 4.011845 2.477876 2.686756 2.137927 34 H 6.029883 5.523400 6.017335 6.304011 7.239994 35 H 5.533357 4.896807 5.788560 6.382351 7.513202 36 H 4.766367 4.661421 5.492848 5.763005 6.947971 37 H 5.595350 4.291375 3.330801 3.618283 3.642608 38 H 5.351618 3.684797 3.056482 3.926647 4.232402 39 H 6.768515 5.220210 4.583218 5.186754 5.274387 6 7 8 9 10 6 Al 0.000000 7 O 1.863756 0.000000 8 C 5.479737 3.884643 0.000000 9 C 6.472612 4.996439 1.387848 0.000000 10 C 6.389557 5.147378 2.405343 1.390899 0.000000 11 C 5.287585 4.267342 2.785036 2.412351 1.389817 12 C 4.002880 2.882898 2.425259 2.793196 2.410461 13 C 6.035920 5.807554 5.250737 5.818493 6.224038 14 C 7.146698 7.051795 6.540425 7.080386 7.525852 15 C 7.367987 7.356315 7.257581 7.980853 8.539848 16 C 6.546858 6.520317 6.882971 7.809437 8.444968 17 C 5.315265 5.151098 5.672240 6.687328 7.310295 18 C 1.941120 3.070063 6.487599 7.259531 6.873280 19 O 1.716976 2.946030 6.528314 7.678981 7.802383 20 C 2.896231 3.235466 4.674174 5.435430 5.374947 21 N 1.937293 2.820762 5.168234 5.968545 5.786581 22 C 2.842869 3.656481 6.714967 7.932455 8.234178 23 H 4.427147 3.659263 2.846368 3.572535 3.935382 24 H 5.911854 4.243594 1.085264 2.151712 3.392383 25 H 7.492669 5.968644 2.143306 1.083393 2.151534 26 H 7.368377 6.196147 3.386109 2.146287 1.083741 27 H 5.600267 4.860756 3.868433 3.394262 2.149279 28 H 3.181552 2.442677 3.401193 3.875601 3.398356 29 H 6.159917 5.862959 4.902706 5.241590 5.495127 30 H 8.008886 7.933692 7.148489 7.512415 7.879040 31 H 8.361248 8.414229 8.290850 8.977605 9.544727 32 H 7.039840 7.080545 7.700195 8.704181 9.392365 33 H 4.841014 4.639510 5.654714 6.818474 7.486297 34 H 2.543771 4.022133 7.419913 8.153511 7.694847 35 H 2.564060 3.361091 6.881711 7.705301 7.389866 36 H 2.561400 3.246248 6.122561 6.716443 6.164333 37 H 3.095155 3.939380 6.575725 7.712828 7.980403 38 H 3.270814 3.501895 6.245403 7.542731 8.015456 39 H 3.703618 4.663115 7.790887 9.021625 9.328529 11 12 13 14 15 11 C 0.000000 12 C 1.389641 0.000000 13 C 6.117586 5.582239 0.000000 14 C 7.476021 6.968822 1.386950 0.000000 15 C 8.441443 7.763322 2.403522 1.390718 0.000000 16 C 8.255454 7.387185 2.778564 2.410174 1.390624 17 C 7.051083 6.098744 2.412730 2.785086 2.407168 18 C 5.587832 4.528536 7.682060 8.836097 9.171819 19 O 6.821061 5.487418 6.267316 7.152059 7.046013 20 C 4.540004 3.587979 3.396151 4.556634 5.114801 21 N 4.743617 3.677586 4.534233 5.642229 6.083409 22 C 7.412622 6.088215 5.656094 6.353435 6.029574 23 H 3.689517 2.994408 2.653403 4.031781 4.817559 24 H 3.870271 3.405990 5.285888 6.471875 7.045111 25 H 3.394893 3.876578 6.257837 7.417283 8.324877 26 H 2.146255 3.390734 6.918173 8.161104 9.260530 27 H 1.083398 2.142263 6.742702 8.074688 9.093943 28 H 2.158935 1.082521 5.856644 7.220631 7.942256 29 H 5.436564 5.112312 1.085294 2.148779 3.389516 30 H 7.904821 7.561816 2.144689 1.083709 2.150488 31 H 9.480144 8.834719 3.385357 2.147247 1.084088 32 H 9.183082 8.239699 3.862292 3.392408 2.149188 33 H 7.154443 6.057326 3.386839 3.867890 3.396737 34 H 6.369788 5.386942 8.063160 9.131390 9.439485 35 H 6.155101 5.076206 8.507564 9.668851 9.931598 36 H 4.827354 3.946724 7.724105 8.949882 9.440663 37 H 7.193070 5.953651 4.754252 5.386916 5.104784 38 H 7.335816 5.992173 5.569231 6.286085 5.906547 39 H 8.489575 7.163944 6.450986 6.987469 6.495305 16 17 18 19 20 16 C 0.000000 17 C 1.386837 0.000000 18 C 8.432081 7.216793 0.000000 19 O 6.023431 4.943389 3.192414 0.000000 20 C 4.725767 3.625105 4.336718 3.648569 0.000000 21 N 5.559252 4.435231 3.240790 2.903509 1.163438 22 C 4.898119 3.954567 4.538517 1.394699 3.755123 23 H 4.577992 3.429986 5.877052 5.214904 2.338063 24 H 6.592422 5.432452 7.101007 6.722706 5.147242 25 H 8.230852 7.203800 8.329698 8.624248 6.343876 26 H 9.282325 8.212488 7.728377 8.822969 6.253887 27 H 8.969273 7.794385 5.586221 7.229207 4.933372 28 H 7.495378 6.194937 3.490443 4.796662 3.255217 29 H 3.863746 3.393919 7.632961 6.668507 3.376824 30 H 3.393152 3.868794 9.611188 8.107568 5.283599 31 H 2.148830 3.388949 10.158764 7.943729 6.128183 32 H 1.083728 2.142486 8.944556 6.269185 5.543680 33 H 2.157616 1.082989 6.780787 4.263853 3.775692 34 H 8.743435 7.624552 1.094918 3.463658 4.686754 35 H 9.092656 7.849067 1.094238 3.512155 5.244017 36 H 8.814920 7.570466 1.095486 4.085659 4.401781 37 H 4.086630 3.211111 4.870632 2.078966 3.091490 38 H 4.667842 3.647108 5.050607 2.072228 4.070000 39 H 5.326102 4.602172 5.178769 2.044218 4.721495 21 22 23 24 25 21 N 0.000000 22 C 3.391141 0.000000 23 H 3.287318 5.109427 0.000000 24 H 5.700556 6.734657 3.185857 0.000000 25 H 6.958632 8.785443 4.297235 2.475812 0.000000 26 H 6.682455 9.269914 4.829705 4.286661 2.475890 27 H 5.007357 7.937071 4.467262 4.953667 4.290180 28 H 3.022735 5.577137 3.416221 4.292171 4.958968 29 H 4.535102 6.258255 2.402520 5.109533 5.678957 30 H 6.383868 7.360352 4.711261 7.134408 7.773799 31 H 7.071102 6.861323 5.881435 8.044364 9.267023 32 H 6.255290 5.006064 5.529494 7.328488 9.115367 33 H 4.360367 3.194382 3.748554 5.352224 7.385115 34 H 3.531323 4.780787 6.517098 8.049291 9.231005 35 H 4.184537 4.893689 6.602091 7.425355 8.751659 36 H 3.413467 5.359294 5.733588 6.864963 7.794767 37 H 2.956243 1.100964 4.566521 6.636972 8.547139 38 H 3.895171 1.099841 4.915489 6.111067 8.322249 39 H 4.315123 1.095849 6.154595 7.768854 9.863418 26 27 28 29 30 26 H 0.000000 27 H 2.474275 0.000000 28 H 4.293750 2.484406 0.000000 29 H 6.090647 5.992188 5.461987 0.000000 30 H 8.394838 8.433434 7.853777 2.474769 0.000000 31 H 10.226919 10.114782 9.011196 4.284654 2.475558 32 H 10.261193 9.913821 8.300976 4.947464 4.288700 33 H 8.460591 7.929044 6.079549 4.277100 4.951585 34 H 8.505253 6.257233 4.320606 8.030261 9.868520 35 H 8.257329 6.197464 4.107111 8.503804 10.491665 36 H 6.939111 4.689514 2.883304 7.522786 9.651517 37 H 8.976919 7.698239 5.496985 5.382436 6.362773 38 H 9.078102 7.986779 5.639846 6.221188 7.341956 39 H 10.362747 8.984303 6.611052 7.128794 7.985430 31 32 33 34 35 31 H 0.000000 32 H 2.476144 0.000000 33 H 4.294464 2.487086 0.000000 34 H 10.374933 9.224799 7.234971 0.000000 35 H 10.923043 9.533391 7.294125 1.761679 0.000000 36 H 10.453746 9.430308 7.239576 1.762945 1.762856 37 H 5.937223 4.311184 2.688276 5.042633 5.429105 38 H 6.760588 4.730766 2.698036 5.482564 5.293768 39 H 7.211064 5.233467 3.828105 5.263298 5.441648 36 37 38 39 36 H 0.000000 37 H 5.566732 0.000000 38 H 5.800563 1.772091 0.000000 39 H 6.100781 1.774350 1.774218 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2841758 0.2182699 0.1459178 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2057.7854882159 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2057.7544051684 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.44569954 A.U. after 11 cycles Convg = 0.8382D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14377779D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000155469 -0.000204330 0.000162989 2 16 0.002458325 -0.000861552 -0.000278965 3 7 -0.000957531 0.000938636 -0.000073474 4 6 -0.001890251 -0.004522911 -0.006400350 5 6 -0.000272453 -0.000861985 -0.001555494 6 13 -0.001078708 0.000554569 0.001718206 7 8 -0.000901672 -0.000208974 -0.001452081 8 6 0.000088511 -0.000133862 -0.000092611 9 6 0.000065831 -0.000074409 -0.000036276 10 6 0.000035173 0.000061906 -0.000028321 11 6 -0.000004295 0.000059356 -0.000013110 12 6 -0.000199125 0.000043869 0.000131210 13 6 0.000135294 -0.000177281 -0.000468948 14 6 0.000203718 0.000127398 0.000137955 15 6 0.000027217 0.000006297 0.000161741 16 6 -0.000343500 0.000250042 0.000131081 17 6 -0.000546384 -0.000024837 -0.000500869 18 6 0.000314218 0.000080354 -0.000554182 19 8 0.000372566 0.000360562 -0.001000507 20 6 0.000796991 0.002552830 0.010647186 21 7 0.001782147 0.001859842 -0.000635881 22 6 0.000076921 0.000008892 0.000118676 23 1 -0.000000365 0.000103623 -0.000156861 24 1 0.000025808 -0.000012322 -0.000018339 25 1 0.000011198 -0.000007338 -0.000002325 26 1 0.000004569 0.000007226 0.000000157 27 1 -0.000006306 0.000005937 0.000002262 28 1 -0.000062752 -0.000000560 0.000032599 29 1 0.000036634 0.000008516 -0.000049481 30 1 0.000028417 0.000040218 0.000045211 31 1 0.000004548 -0.000005347 0.000033028 32 1 -0.000045556 0.000035579 0.000047035 33 1 -0.000066053 -0.000003000 -0.000056013 34 1 0.000002131 -0.000012546 -0.000032483 35 1 0.000059396 0.000024595 -0.000003453 36 1 0.000001104 -0.000001605 -0.000024831 37 1 0.000061970 -0.000039483 0.000022566 38 1 -0.000034618 0.000032110 -0.000012102 39 1 -0.000027650 -0.000010015 0.000055055 ------------------------------------------------------------------- Cartesian Forces: Max 0.010647186 RMS 0.001355435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879381 -1.397891 -0.624529 2 16 0 1.124152 -0.006468 -1.489845 3 7 0 -0.482598 -0.060598 -1.123228 4 6 0 -0.952285 -0.717160 -0.087030 5 6 0 -2.419135 -0.771138 0.098415 6 13 0 1.295372 2.564198 0.425314 7 8 0 1.760696 1.204621 -0.761530 8 6 0 1.703750 -2.655817 -1.190999 9 6 0 2.239736 -3.764357 -0.550700 10 6 0 2.943690 -3.605435 0.638330 11 6 0 3.116901 -2.340797 1.188126 12 6 0 2.583828 -1.223382 0.556997 13 6 0 -2.961690 -1.674796 1.009296 14 6 0 -4.337478 -1.773380 1.154638 15 6 0 -5.173392 -0.963058 0.393911 16 6 0 -4.631968 -0.054172 -0.508659 17 6 0 -3.256737 0.043218 -0.658837 18 6 0 2.935684 3.244061 1.209589 19 8 0 0.138348 3.616655 -0.282923 20 6 0 -0.407006 0.500555 1.534933 21 7 0 0.279364 1.434948 1.627987 22 6 0 -1.164505 3.398232 -0.730208 23 1 0 -0.389492 -1.529680 0.374837 24 1 0 1.154984 -2.769660 -2.120348 25 1 0 2.111563 -4.749623 -0.982633 26 1 0 3.364494 -4.472052 1.134714 27 1 0 3.667671 -2.219794 2.113201 28 1 0 2.714075 -0.231072 0.969558 29 1 0 -2.302981 -2.292915 1.610873 30 1 0 -4.757987 -2.479359 1.861170 31 1 0 -6.248820 -1.039847 0.507073 32 1 0 -5.283940 0.577961 -1.100104 33 1 0 -2.815968 0.738056 -1.362959 34 1 0 2.715617 3.963652 2.004951 35 1 0 3.564783 3.756475 0.475407 36 1 0 3.539914 2.445408 1.653599 37 1 0 -1.758559 2.809361 -0.014352 38 1 0 -1.182269 2.860271 -1.689336 39 1 0 -1.672106 4.358565 -0.875044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.804218 0.000000 3 N 2.759710 1.648933 0.000000 4 C 2.961526 2.604719 1.313540 0.000000 5 C 4.403716 3.957546 2.397385 1.479511 0.000000 6 Al 4.140216 3.210214 3.528274 4.010208 5.002888 7 O 2.608817 1.549958 2.600764 3.392412 4.702565 8 C 1.390723 2.728423 3.394093 3.468668 4.713044 9 C 2.394883 4.030912 4.632140 4.437273 5.575463 10 C 2.756958 4.559870 5.235304 4.903764 6.089716 11 C 2.388774 4.073287 4.847479 4.562947 5.856534 12 C 1.386616 2.793044 3.684859 3.629755 5.044250 13 C 5.116839 5.071798 3.646807 2.481271 1.393079 14 C 6.477327 6.320179 4.793996 3.757242 2.408347 15 C 7.139182 6.642489 5.011955 4.255527 2.776704 16 C 6.649562 5.839342 4.194641 3.762631 2.403999 17 C 5.334575 4.459286 2.814656 2.493118 1.392187 18 C 5.101714 4.597231 5.295985 5.699894 6.784586 19 O 5.319170 3.944045 3.822810 4.473232 5.093020 20 C 3.673546 3.427943 2.717798 2.100219 2.780188 21 N 3.957129 3.537262 3.222799 3.014932 3.806350 22 C 5.681479 4.172167 3.547248 4.170752 4.432195 23 H 2.482718 2.843999 2.100255 1.090983 2.184318 24 H 2.154989 2.834381 3.318876 3.575993 4.657396 25 H 3.378795 4.871321 5.360634 5.142959 6.125703 26 H 3.840697 5.643481 6.273702 5.850337 6.944137 27 H 3.371746 4.934596 5.688702 5.333190 6.573216 28 H 2.144596 2.937169 3.824595 3.846408 5.234539 29 H 4.825997 5.156310 3.971441 2.681465 2.148680 30 H 7.169584 7.207222 5.747694 4.624304 3.390509 31 H 8.214400 7.708194 6.071748 5.339510 3.860789 32 H 7.446029 6.446479 4.843675 4.633238 3.385797 33 H 5.210936 4.011852 2.477889 2.686813 2.137933 34 H 6.029892 5.523424 6.017364 6.303958 7.240082 35 H 5.533347 4.896798 5.788521 6.382292 7.513233 36 H 4.766360 4.661421 5.492853 5.762940 6.948023 37 H 5.595346 4.291386 3.330819 3.618247 3.642670 38 H 5.351585 3.684775 3.056386 3.926614 4.232378 39 H 6.768502 5.220206 4.583180 5.186724 5.274422 6 7 8 9 10 6 Al 0.000000 7 O 1.863752 0.000000 8 C 5.479762 3.884671 0.000000 9 C 6.472638 4.996467 1.387849 0.000000 10 C 6.389578 5.147400 2.405342 1.390899 0.000000 11 C 5.287610 4.267369 2.785043 2.412355 1.389816 12 C 4.002901 2.882926 2.425262 2.793197 2.410455 13 C 6.035950 5.807565 5.250718 5.818478 6.224026 14 C 7.146712 7.051803 6.540424 7.080389 7.525849 15 C 7.368000 7.356321 7.257579 7.980854 8.539843 16 C 6.546872 6.520327 6.882984 7.809453 8.444977 17 C 5.315301 5.151120 5.672250 6.687342 7.310308 18 C 1.941114 3.070052 6.487606 7.259538 6.873281 19 O 1.716965 2.946011 6.528322 7.678989 7.802386 20 C 2.896199 3.235488 4.674257 5.435493 5.374962 21 N 1.937498 2.820848 5.168164 5.968460 5.786495 22 C 2.842858 3.656461 6.714962 7.932450 8.234167 23 H 4.427319 3.659377 2.846347 3.572568 3.935516 24 H 5.911865 4.243606 1.085263 2.151721 3.392388 25 H 7.492694 5.968670 2.143304 1.083395 2.151540 26 H 7.368400 6.196170 3.386106 2.146283 1.083742 27 H 5.600298 4.860787 3.868440 3.394266 2.149277 28 H 3.181580 2.442705 3.401198 3.875602 3.398347 29 H 6.159971 5.862979 4.902661 5.241547 5.495098 30 H 8.008889 7.933693 7.148491 7.512420 7.879036 31 H 8.361259 8.414234 8.290849 8.977606 9.544721 32 H 7.039843 7.080554 7.700221 8.704210 9.392383 33 H 4.841057 4.639531 5.654714 6.818477 7.486303 34 H 2.543780 4.022131 7.419928 8.153523 7.694852 35 H 2.564032 3.361056 6.881703 7.705295 7.389860 36 H 2.561398 3.246231 6.122559 6.716441 6.164330 37 H 3.095143 3.939368 6.575732 7.712834 7.980398 38 H 3.270796 3.501863 6.245372 7.542699 8.015418 39 H 3.703595 4.663087 7.790879 9.021617 9.328514 11 12 13 14 15 11 C 0.000000 12 C 1.389642 0.000000 13 C 6.117582 5.582215 0.000000 14 C 7.476018 6.968798 1.386951 0.000000 15 C 8.441439 7.763300 2.403517 1.390712 0.000000 16 C 8.255465 7.387177 2.778568 2.410178 1.390628 17 C 7.051103 6.098748 2.412736 2.785089 2.407163 18 C 5.587838 4.528545 7.682076 8.836098 9.171821 19 O 6.821069 5.487421 6.267338 7.152068 7.046024 20 C 4.539986 3.587953 3.396301 4.556755 5.114932 21 N 4.743558 3.677539 4.534063 5.642044 6.083250 22 C 7.412617 6.088202 5.656091 6.353422 6.029566 23 H 3.689734 2.994601 2.653263 4.031634 4.817377 24 H 3.870276 3.405988 5.285869 6.471881 7.045116 25 H 3.394900 3.876581 6.257815 7.417282 8.324874 26 H 2.146253 3.390730 6.918162 8.161102 9.260525 27 H 1.083399 2.142270 6.742704 8.074685 9.093939 28 H 2.158930 1.082520 5.856640 7.220621 7.942248 29 H 5.436555 5.112285 1.085294 2.148777 3.389509 30 H 7.904811 7.561785 2.144689 1.083707 2.150484 31 H 9.480138 8.834695 3.385352 2.147239 1.084088 32 H 9.183097 8.239696 3.862296 3.392411 2.149195 33 H 7.154460 6.057331 3.386841 3.867893 3.396738 34 H 6.369796 5.386952 8.063203 9.131414 9.439511 35 H 6.155103 5.076210 8.507561 9.668835 9.931582 36 H 4.827356 3.946727 7.724122 8.949885 9.440665 37 H 7.193065 5.953636 4.754266 5.386917 5.104793 38 H 7.335786 5.992138 5.569183 6.286037 5.906507 39 H 8.489565 7.163927 6.450986 6.987458 6.495300 16 17 18 19 20 16 C 0.000000 17 C 1.386830 0.000000 18 C 8.432086 7.216820 0.000000 19 O 6.023441 4.943416 3.192414 0.000000 20 C 4.725917 3.625293 4.336618 3.648573 0.000000 21 N 5.559129 4.435142 3.240984 2.903671 1.163123 22 C 4.898110 3.954573 4.538516 1.394703 3.755156 23 H 4.577804 3.429808 5.877262 5.214981 2.338372 24 H 6.592438 5.432457 7.101001 6.722701 5.147349 25 H 8.230864 7.203806 8.329706 8.624255 6.343950 26 H 9.282334 8.212502 7.728381 8.822974 6.253895 27 H 8.969285 7.794411 5.586236 7.229223 4.933324 28 H 7.495383 6.194957 3.490454 4.796673 3.255161 29 H 3.863750 3.393928 7.633003 6.668550 3.376975 30 H 3.393155 3.868796 9.611174 8.107565 5.283687 31 H 2.148832 3.388943 10.158765 7.943740 6.128305 32 H 1.083728 2.142480 8.944551 6.269183 5.543816 33 H 2.157617 1.082989 6.780823 4.263893 3.775881 34 H 8.743463 7.624603 1.094916 3.463681 4.686655 35 H 9.092642 7.849071 1.094238 3.512132 5.243922 36 H 8.814926 7.570491 1.095484 4.085656 4.401671 37 H 4.086642 3.211144 4.870617 2.078968 3.091531 38 H 4.667805 3.647072 5.050603 2.072231 4.070037 39 H 5.326093 4.602176 5.178759 2.044207 4.721516 21 22 23 24 25 21 N 0.000000 22 C 3.391213 0.000000 23 H 3.287366 5.109411 0.000000 24 H 5.700479 6.734643 3.185735 0.000000 25 H 6.958536 8.785436 4.297213 2.475821 0.000000 26 H 6.682364 9.269904 4.829842 4.286665 2.475892 27 H 5.007314 7.937072 4.467520 4.953674 4.290186 28 H 3.022742 5.577134 3.416461 4.292169 4.958970 29 H 4.534949 6.258270 2.402447 5.109484 5.678899 30 H 6.383657 7.360328 4.711138 7.134423 7.773804 31 H 7.070944 6.861317 5.881253 8.044371 9.267020 32 H 6.255179 5.006046 5.529306 7.328521 9.115395 33 H 4.360332 3.194407 3.748379 5.352212 7.385109 34 H 3.531539 4.780809 6.517336 8.049296 9.231019 35 H 4.184723 4.893670 6.602260 7.425329 8.751654 36 H 3.413630 5.359288 5.733828 6.864948 7.794767 37 H 2.956250 1.100963 4.566518 6.636975 8.547143 38 H 3.895195 1.099838 4.915382 6.111027 8.322215 39 H 4.315198 1.095846 6.154570 7.768837 9.863409 26 27 28 29 30 26 H 0.000000 27 H 2.474271 0.000000 28 H 4.293743 2.484408 0.000000 29 H 6.090619 5.992192 5.461990 0.000000 30 H 8.394835 8.433421 7.853755 2.474765 0.000000 31 H 10.226913 10.114776 9.011187 4.284646 2.475551 32 H 10.261211 9.913834 8.300981 4.947468 4.288703 33 H 8.460597 7.929069 6.079573 4.277104 4.951586 34 H 8.505260 6.257246 4.320619 8.030333 9.868526 35 H 8.257327 6.197479 4.107118 8.503826 10.491637 36 H 6.939111 4.689527 2.883308 7.522829 9.651506 37 H 8.976914 7.698237 5.496977 5.382469 6.362759 38 H 9.078065 7.986756 5.639823 6.221150 7.341900 39 H 10.362734 8.984300 6.611044 7.128813 7.985407 31 32 33 34 35 31 H 0.000000 32 H 2.476149 0.000000 33 H 4.294465 2.487089 0.000000 34 H 10.374958 9.224813 7.235033 0.000000 35 H 10.923026 9.533367 7.294136 1.761678 0.000000 36 H 10.453747 9.430304 7.239606 1.762946 1.762854 37 H 5.937232 4.311186 2.688338 5.042640 5.429075 38 H 6.760553 4.730734 2.698016 5.482583 5.293750 39 H 7.211062 5.233447 3.828128 5.263311 5.441621 36 37 38 39 36 H 0.000000 37 H 5.566717 0.000000 38 H 5.800546 1.772082 0.000000 39 H 6.100767 1.774345 1.774232 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2841741 0.2182692 0.1459179 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2057.7817979868 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2057.7507149303 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.44570000 A.U. after 8 cycles Convg = 0.3904D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14378420D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000158015 -0.000205708 0.000161616 2 16 0.002461175 -0.000847879 -0.000284688 3 7 -0.001014415 0.000863437 0.000062504 4 6 -0.001907207 -0.004382702 -0.006576982 5 6 -0.000264887 -0.000832477 -0.001535601 6 13 -0.001087416 0.000527153 0.001724946 7 8 -0.000900532 -0.000210200 -0.001440671 8 6 0.000090202 -0.000129635 -0.000089082 9 6 0.000063837 -0.000073012 -0.000037384 10 6 0.000036004 0.000058171 -0.000027969 11 6 -0.000006664 0.000059323 -0.000012849 12 6 -0.000194067 0.000042828 0.000132701 13 6 0.000129461 -0.000184588 -0.000471182 14 6 0.000205226 0.000123959 0.000136569 15 6 0.000024301 0.000010163 0.000161887 16 6 -0.000345393 0.000247193 0.000130076 17 6 -0.000537331 -0.000031288 -0.000501919 18 6 0.000311958 0.000080532 -0.000550954 19 8 0.000369456 0.000358355 -0.000994835 20 6 0.000379824 0.001963108 0.010546193 21 7 0.002210285 0.002442511 -0.000602626 22 6 0.000076773 0.000009126 0.000120648 23 1 0.000067093 0.000045102 -0.000092126 24 1 0.000025637 -0.000013272 -0.000018444 25 1 0.000012226 -0.000006903 -0.000001517 26 1 0.000004856 0.000007475 0.000000183 27 1 -0.000006591 0.000006350 0.000001260 28 1 -0.000063587 0.000000181 0.000032159 29 1 0.000036907 0.000011229 -0.000046803 30 1 0.000027631 0.000039051 0.000045025 31 1 0.000004373 -0.000004390 0.000033818 32 1 -0.000045915 0.000034475 0.000046720 33 1 -0.000065987 -0.000001612 -0.000053969 34 1 0.000002560 -0.000011853 -0.000031656 35 1 0.000058279 0.000023983 -0.000003669 36 1 0.000001548 -0.000002315 -0.000024421 37 1 0.000061689 -0.000039509 0.000023142 38 1 -0.000034076 0.000033295 -0.000013063 39 1 -0.000029218 -0.000009658 0.000052965 ------------------------------------------------------------------- Cartesian Forces: Max 0.010546193 RMS 0.001354708 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000093 Magnitude of corrector gradient = 0.0146464527 Magnitude of analytic gradient = 0.0146534117 Magnitude of difference = 0.0000754443 Angle between gradients (degrees)= 0.2938 Pt 45 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17244 NET REACTION COORDINATE UP TO THIS POINT = 0.68930 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879086 -1.398269 -0.624229 2 16 0 1.125849 -0.007046 -1.490043 3 7 0 -0.484208 -0.059252 -1.123075 4 6 0 -0.955768 -0.725194 -0.099127 5 6 0 -2.419611 -0.772647 0.095597 6 13 0 1.294487 2.564629 0.426717 7 8 0 1.759456 1.204333 -0.763519 8 6 0 1.703914 -2.656052 -1.191159 9 6 0 2.239851 -3.764490 -0.550768 10 6 0 2.943755 -3.605331 0.638279 11 6 0 3.116884 -2.340690 1.188105 12 6 0 2.583468 -1.223304 0.557246 13 6 0 -2.961451 -1.675148 1.008411 14 6 0 -4.337098 -1.773154 1.154884 15 6 0 -5.173349 -0.963027 0.394216 16 6 0 -4.632605 -0.053717 -0.508419 17 6 0 -3.257721 0.043152 -0.659768 18 6 0 2.936259 3.244213 1.208573 19 8 0 0.138858 3.617154 -0.284299 20 6 0 -0.406378 0.504035 1.554306 21 7 0 0.282889 1.438835 1.627028 22 6 0 -1.164362 3.398245 -0.729987 23 1 0 -0.388039 -1.528320 0.372850 24 1 0 1.155544 -2.769958 -2.120750 25 1 0 2.111836 -4.749776 -0.982667 26 1 0 3.364605 -4.471890 1.134717 27 1 0 3.667526 -2.219653 2.113228 28 1 0 2.712665 -0.231064 0.970270 29 1 0 -2.302164 -2.292656 1.609846 30 1 0 -4.757377 -2.478505 1.862156 31 1 0 -6.248725 -1.039916 0.507844 32 1 0 -5.284958 0.578723 -1.099076 33 1 0 -2.817422 0.738039 -1.364138 34 1 0 2.715692 3.963397 2.004247 35 1 0 3.566063 3.757006 0.475305 36 1 0 3.539956 2.445359 1.653047 37 1 0 -1.757205 2.808514 -0.013825 38 1 0 -1.183015 2.860978 -1.689612 39 1 0 -1.672748 4.358344 -0.873923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.803469 0.000000 3 N 2.761697 1.652173 0.000000 4 C 2.960602 2.604518 1.309319 0.000000 5 C 4.403220 3.958622 2.395804 1.477499 0.000000 6 Al 4.141353 3.211840 3.528507 4.020335 5.004156 7 O 2.609071 1.548139 2.599992 3.396606 4.702248 8 C 1.390723 2.727769 3.396452 3.463331 4.712369 9 C 2.394692 4.030090 4.634310 4.433203 5.574899 10 C 2.756551 4.558749 5.237173 4.903595 6.089688 11 C 2.388484 4.072173 4.849162 4.566540 5.857056 12 C 1.386597 2.792011 3.686344 3.633887 5.044503 13 C 5.115952 5.072559 3.645694 2.480285 1.393316 14 C 6.476629 6.321279 4.792840 3.755550 2.408290 15 C 7.138873 6.644113 5.010691 4.252992 2.776417 16 C 6.650064 5.841708 4.193689 3.759990 2.403962 17 C 5.335330 4.461789 2.813808 2.490715 1.392312 18 C 5.101904 4.596825 5.296137 5.710880 6.786695 19 O 5.319625 3.944970 3.822004 4.482017 5.095138 20 C 3.686207 3.446300 2.737101 2.132293 2.794791 21 N 3.957924 3.537978 3.224248 3.032640 3.813062 22 C 5.681576 4.173579 3.545619 4.176631 4.433236 23 H 2.480108 2.841919 2.098857 1.090913 2.185222 24 H 2.155137 2.834142 3.321456 3.567305 4.656520 25 H 3.378646 4.870636 5.362852 5.136936 6.124886 26 H 3.840286 5.642359 6.275536 5.850276 6.944157 27 H 3.371478 4.933489 5.690157 5.338799 6.574032 28 H 2.144679 2.936206 3.825129 3.852944 5.234370 29 H 4.824300 5.156026 3.970128 2.681475 2.148761 30 H 7.168798 7.208169 5.746683 4.623090 3.390551 31 H 8.214093 7.709910 6.070523 5.336933 3.860505 32 H 7.446980 6.449375 4.843015 4.630549 3.385802 33 H 5.212337 4.015020 2.477432 2.684596 2.138048 34 H 6.029616 5.522869 6.016745 6.315591 7.241851 35 H 5.534594 4.897481 5.789935 6.392734 7.515998 36 H 4.766336 4.660603 5.493071 5.773565 6.949651 37 H 5.593945 4.291689 3.327918 3.624453 3.643551 38 H 5.352820 3.687308 3.055657 3.929620 4.233128 39 H 6.768786 5.221913 4.581469 5.191987 5.274926 6 7 8 9 10 6 Al 0.000000 7 O 1.866350 0.000000 8 C 5.480937 3.884396 0.000000 9 C 6.473557 4.996523 1.387791 0.000000 10 C 6.390091 5.147861 2.405240 1.390915 0.000000 11 C 5.288005 4.268329 2.785109 2.412482 1.389820 12 C 4.003367 2.883893 2.425551 2.793455 2.410483 13 C 6.035486 5.806730 5.250325 5.818069 6.223669 14 C 7.145722 7.050792 6.540433 7.080320 7.525595 15 C 7.367382 7.355378 7.257858 7.981023 8.539831 16 C 6.546803 6.519678 6.884022 7.810396 8.445715 17 C 5.316098 5.150842 5.673262 6.688297 7.311270 18 C 1.941275 3.071665 6.487720 7.259627 6.873249 19 O 1.717215 2.945793 6.528775 7.679443 7.802749 20 C 2.900077 3.248625 4.687970 5.445564 5.380464 21 N 1.931707 2.819567 5.170067 5.970518 5.788043 22 C 2.842325 3.655556 6.715222 7.932564 8.234006 23 H 4.425611 3.656565 2.845026 3.572021 3.935134 24 H 5.913266 4.242850 1.085276 2.151664 3.392313 25 H 7.493661 5.968552 2.143257 1.083381 2.151583 26 H 7.368803 6.196717 3.385979 2.146239 1.083738 27 H 5.600446 4.862107 3.868487 3.394356 2.149284 28 H 3.181600 2.444380 3.401458 3.875849 3.398426 29 H 6.158646 5.861617 4.901668 5.240653 5.494245 30 H 8.007419 7.932628 7.148604 7.512467 7.878772 31 H 8.360585 8.413322 8.291139 8.977744 9.544635 32 H 7.039955 7.080096 7.701727 8.705567 9.393425 33 H 4.842663 4.639610 5.656170 6.819849 7.487703 34 H 2.542632 4.023351 7.419665 8.153206 7.694383 35 H 2.565966 3.363726 6.882733 7.706138 7.390388 36 H 2.561297 3.248095 6.122496 6.716346 6.164095 37 H 3.092957 3.937302 6.574720 7.711624 7.978827 38 H 3.271801 3.501465 6.246634 7.543859 8.016387 39 H 3.703182 4.662618 7.791293 9.021824 9.328397 11 12 13 14 15 11 C 0.000000 12 C 1.389628 0.000000 13 C 6.117302 5.581562 0.000000 14 C 7.475630 6.968051 1.386890 0.000000 15 C 8.441337 7.762894 2.403507 1.390769 0.000000 16 C 8.256089 7.387508 2.778951 2.410470 1.390683 17 C 7.052157 6.099551 2.413121 2.785136 2.406846 18 C 5.587860 4.528509 7.682653 8.836208 9.172229 19 O 6.821474 5.487654 6.268291 7.152681 7.046842 20 C 4.543120 3.594024 3.402241 4.560229 5.120751 21 N 4.744364 3.677510 4.539309 5.646599 6.087635 22 C 7.412389 6.087850 5.656048 6.353138 6.029636 23 H 3.689047 2.992806 2.654796 4.033185 4.818631 24 H 3.870354 3.406283 5.285821 6.472443 7.045917 25 H 3.395007 3.876825 6.257473 7.417423 8.325215 26 H 2.146212 3.390716 6.917853 8.160870 9.260513 27 H 1.083379 2.142189 6.742436 8.074143 9.093689 28 H 2.159020 1.082507 5.855120 7.218814 7.940833 29 H 5.435646 5.110859 1.085218 2.148913 3.389598 30 H 7.904260 7.560841 2.144671 1.083692 2.150477 31 H 9.479947 8.834235 3.385301 2.147235 1.084093 32 H 9.183960 8.240317 3.862658 3.392654 2.149272 33 H 7.156011 6.058728 3.387212 3.867942 3.396443 34 H 6.369345 5.386387 8.063178 9.130788 9.439218 35 H 6.155627 5.076977 8.508874 9.669770 9.932906 36 H 4.827155 3.946485 7.724146 8.949413 9.440521 37 H 7.191361 5.951732 4.753777 5.386409 5.105003 38 H 7.336739 5.993006 5.569435 6.286062 5.906617 39 H 8.489381 7.163687 6.450346 6.986422 6.494565 16 17 18 19 20 16 C 0.000000 17 C 1.386577 0.000000 18 C 8.432799 7.218233 0.000000 19 O 6.024315 4.944817 3.192680 0.000000 20 C 4.735706 3.639327 4.336049 3.656399 0.000000 21 N 5.563266 4.439966 3.236489 2.901549 1.163713 22 C 4.898351 3.955217 4.538373 1.394611 3.764171 23 H 4.579020 3.430874 5.875923 5.213959 2.350882 24 H 6.593956 5.433688 7.101098 6.723199 5.163785 25 H 8.231972 7.204760 8.329770 8.624725 6.354539 26 H 9.283076 8.213463 7.728336 8.823359 6.257491 27 H 8.969754 7.795437 5.586321 7.229658 4.932298 28 H 7.494729 6.194976 3.490606 4.796583 3.257284 29 H 3.864046 3.394148 7.632759 6.668750 3.379138 30 H 3.393345 3.868827 9.610864 8.107863 5.284081 31 H 2.148773 3.388578 10.159169 7.944621 6.132854 32 H 1.083707 2.142316 8.945306 6.270064 5.553968 33 H 2.157318 1.082990 6.782669 4.265553 3.792784 34 H 8.743464 7.625416 1.094976 3.463727 4.681555 35 H 9.094365 7.851442 1.094209 3.513160 5.246556 36 H 8.815217 7.571534 1.095524 4.085814 4.399095 37 H 4.087164 3.211856 4.869569 2.078968 3.097481 38 H 4.668012 3.647620 5.051214 2.072210 4.084281 39 H 5.325470 4.602053 5.178902 2.044245 4.728180 21 22 23 24 25 21 N 0.000000 22 C 3.389593 0.000000 23 H 3.290459 5.107835 0.000000 24 H 5.702746 6.735200 3.184706 0.000000 25 H 6.960924 8.785646 4.297043 2.475763 0.000000 26 H 6.684011 9.269718 4.829842 4.286558 2.475876 27 H 5.007663 7.936737 4.467042 4.953731 4.290252 28 H 3.020547 5.576208 3.413818 4.292437 4.959205 29 H 4.539474 6.257457 2.403798 5.108905 5.678201 30 H 6.387889 7.359699 4.712961 7.135203 7.774174 31 H 7.075222 6.861505 5.882551 8.045232 9.267344 32 H 6.258783 5.006521 5.530462 7.330591 9.116964 33 H 4.364644 3.195537 3.749054 5.353780 7.386421 34 H 3.526221 4.780194 6.515640 8.049083 9.230693 35 H 4.180863 4.894727 6.601522 7.426396 8.752474 36 H 3.409142 5.358866 5.732206 6.864874 7.794645 37 H 2.954726 1.100970 4.564237 6.636459 8.546103 38 H 3.895057 1.099948 4.914435 6.112461 8.323424 39 H 4.313097 1.095885 6.152864 7.769589 9.863709 26 27 28 29 30 26 H 0.000000 27 H 2.474230 0.000000 28 H 4.293794 2.484472 0.000000 29 H 6.089915 5.991320 5.459646 0.000000 30 H 8.394602 8.432617 7.851623 2.475131 0.000000 31 H 10.226804 10.114399 9.009695 4.284753 2.475443 32 H 10.262234 9.914473 8.300598 4.947741 4.288809 33 H 8.461978 7.930609 6.080336 4.277287 4.951621 34 H 8.504777 6.256834 4.320026 8.029486 9.867374 35 H 8.257731 6.197866 4.108282 8.504216 10.492122 36 H 6.938858 4.689391 2.883372 7.522036 9.650591 37 H 8.975319 7.696397 5.494289 5.381006 6.361832 38 H 9.079021 7.987625 5.640214 6.220841 7.341744 39 H 10.362557 8.983966 6.610262 7.127488 7.983957 31 32 33 34 35 31 H 0.000000 32 H 2.476092 0.000000 33 H 4.294099 2.486841 0.000000 34 H 10.374640 9.224806 7.236319 0.000000 35 H 10.924358 9.535237 7.297026 1.761645 0.000000 36 H 10.453560 9.430675 7.241174 1.762722 1.763002 37 H 5.937702 4.312166 2.689660 5.041149 5.429187 38 H 6.760711 4.731106 2.698905 5.482686 5.295609 39 H 7.210413 5.233000 3.828472 5.262914 5.443085 36 37 38 39 36 H 0.000000 37 H 5.565093 0.000000 38 H 5.801083 1.772205 0.000000 39 H 6.100604 1.774507 1.774061 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2839712 0.2181727 0.1458859 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2057.2188467912 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2057.1877692175 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.44646424 A.U. after 11 cycles Convg = 0.7769D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14406861D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193578 -0.000234242 0.000199548 2 16 0.002800040 -0.001015948 -0.000356920 3 7 -0.001063768 0.001094982 -0.000166566 4 6 -0.002107030 -0.004990744 -0.007118571 5 6 -0.000328085 -0.001039668 -0.001863182 6 13 -0.001210221 0.000711450 0.001912979 7 8 -0.001022514 -0.000189172 -0.001683413 8 6 0.000104141 -0.000158612 -0.000099465 9 6 0.000073575 -0.000086855 -0.000042309 10 6 0.000042668 0.000068603 -0.000028718 11 6 -0.000012047 0.000067085 -0.000005905 12 6 -0.000247267 0.000041582 0.000170133 13 6 0.000164528 -0.000228341 -0.000590074 14 6 0.000241190 0.000161068 0.000168725 15 6 0.000033902 0.000021892 0.000211387 16 6 -0.000416134 0.000306527 0.000164992 17 6 -0.000644243 -0.000040921 -0.000614575 18 6 0.000372783 0.000104537 -0.000656552 19 8 0.000445693 0.000433508 -0.001192227 20 6 0.000932132 0.002820637 0.012280251 21 7 0.001953140 0.001979466 -0.000676093 22 6 0.000095000 0.000004798 0.000133694 23 1 -0.000011280 0.000097712 -0.000187093 24 1 0.000030246 -0.000013760 -0.000021006 25 1 0.000014819 -0.000009326 -0.000001616 26 1 0.000006445 0.000008716 0.000000554 27 1 -0.000007204 0.000006547 0.000002623 28 1 -0.000071808 -0.000001556 0.000036459 29 1 0.000043580 0.000005805 -0.000064132 30 1 0.000034112 0.000048492 0.000055031 31 1 0.000005769 -0.000004408 0.000042406 32 1 -0.000055169 0.000043357 0.000058395 33 1 -0.000078520 -0.000004964 -0.000068940 34 1 0.000008416 -0.000012396 -0.000038592 35 1 0.000065755 0.000026973 -0.000009278 36 1 0.000002686 -0.000001888 -0.000032792 37 1 0.000072372 -0.000043686 0.000028862 38 1 -0.000040333 0.000035828 -0.000010305 39 1 -0.000033790 -0.000013079 0.000062288 ------------------------------------------------------------------- Cartesian Forces: Max 0.012280251 RMS 0.001541181 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879077 -1.398272 -0.624218 2 16 0 1.125850 -0.007061 -1.490054 3 7 0 -0.484175 -0.059209 -1.123184 4 6 0 -0.955751 -0.725132 -0.098976 5 6 0 -2.419627 -0.772706 0.095520 6 13 0 1.294493 2.564660 0.426703 7 8 0 1.759456 1.204361 -0.763536 8 6 0 1.703915 -2.656059 -1.191158 9 6 0 2.239852 -3.764495 -0.550766 10 6 0 2.943756 -3.605329 0.638282 11 6 0 3.116882 -2.340690 1.188111 12 6 0 2.583450 -1.223310 0.557259 13 6 0 -2.961444 -1.675162 1.008378 14 6 0 -4.337092 -1.773140 1.154897 15 6 0 -5.173345 -0.963022 0.394234 16 6 0 -4.632620 -0.053699 -0.508406 17 6 0 -3.257744 0.043147 -0.659798 18 6 0 2.936270 3.244221 1.208554 19 8 0 0.138872 3.617165 -0.284328 20 6 0 -0.406269 0.504107 1.554444 21 7 0 0.282772 1.438665 1.627088 22 6 0 -1.164358 3.398241 -0.729988 23 1 0 -0.388276 -1.528446 0.372577 24 1 0 1.155555 -2.769951 -2.120755 25 1 0 2.111842 -4.749784 -0.982663 26 1 0 3.364610 -4.471886 1.134719 27 1 0 3.667527 -2.219658 2.113235 28 1 0 2.712665 -0.231070 0.970273 29 1 0 -2.302151 -2.292705 1.609769 30 1 0 -4.757360 -2.478469 1.862196 31 1 0 -6.248720 -1.039915 0.507875 32 1 0 -5.284985 0.578760 -1.099030 33 1 0 -2.817449 0.738014 -1.364191 34 1 0 2.715738 3.963410 2.004230 35 1 0 3.566058 3.757001 0.475262 36 1 0 3.539967 2.445360 1.653009 37 1 0 -1.757180 2.808511 -0.013808 38 1 0 -1.183028 2.860963 -1.689599 39 1 0 -1.672755 4.358335 -0.873900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.803466 0.000000 3 N 2.761705 1.652117 0.000000 4 C 2.960615 2.604570 1.309518 0.000000 5 C 4.403204 3.958618 2.395891 1.477506 0.000000 6 Al 4.141377 3.211876 3.528526 4.020282 5.004237 7 O 2.609103 1.548169 2.599968 3.396606 4.702287 8 C 1.390730 2.727763 3.396467 3.463403 4.712341 9 C 2.394695 4.030083 4.634343 4.433252 5.574875 10 C 2.756547 4.558743 5.237217 4.903595 6.089681 11 C 2.388483 4.072174 4.849212 4.566504 5.857069 12 C 1.386593 2.792015 3.686372 3.633836 5.044504 13 C 5.115924 5.072543 3.645782 2.480242 1.393307 14 C 6.476614 6.321276 4.792930 3.755528 2.408282 15 C 7.138861 6.644115 5.010764 4.252993 2.776403 16 C 6.650074 5.841728 4.193755 3.760030 2.403963 17 C 5.335342 4.461809 2.813874 2.490772 1.392322 18 C 5.101907 4.596840 5.296139 5.710799 6.786765 19 O 5.319629 3.944986 3.821987 4.481974 5.095210 20 C 3.686248 3.446397 2.737350 2.132313 2.795053 21 N 3.957876 3.538004 3.224256 3.032367 3.812980 22 C 5.681569 4.173588 3.545590 4.176589 4.433279 23 H 2.480208 2.841933 2.098846 1.090735 2.185015 24 H 2.155136 2.834119 3.321443 3.567420 4.656477 25 H 3.378653 4.870631 5.362886 5.137008 6.124854 26 H 3.840283 5.642353 6.275587 5.850272 6.944153 27 H 3.371480 4.933497 5.690217 5.338744 6.574061 28 H 2.144675 2.936217 3.825164 3.852877 5.234403 29 H 4.824249 5.155993 3.970211 2.681397 2.148755 30 H 7.168778 7.208162 5.746775 4.623053 3.390541 31 H 8.214081 7.709914 6.070594 5.336935 3.860491 32 H 7.447005 6.449410 4.843074 4.630606 3.385807 33 H 5.212353 4.015044 2.477462 2.684676 2.138058 34 H 6.029625 5.522898 6.016778 6.315515 7.241957 35 H 5.534582 4.897473 5.789893 6.392653 7.516041 36 H 4.766322 4.660598 5.493071 5.773469 6.949711 37 H 5.593924 4.291691 3.327924 3.624386 3.643612 38 H 5.352813 3.687316 3.055589 3.929607 4.233129 39 H 6.768780 5.221927 4.581437 5.191940 5.274958 6 7 8 9 10 6 Al 0.000000 7 O 1.866353 0.000000 8 C 5.480968 3.884428 0.000000 9 C 6.473589 4.996556 1.387790 0.000000 10 C 6.390118 5.147891 2.405238 1.390917 0.000000 11 C 5.288034 4.268362 2.785113 2.412487 1.389819 12 C 4.003395 2.883929 2.425554 2.793456 2.410478 13 C 6.035516 5.806741 5.250304 5.818052 6.223657 14 C 7.145735 7.050801 6.540435 7.080323 7.525593 15 C 7.367396 7.355387 7.257861 7.981026 8.539829 16 C 6.546824 6.519697 6.884047 7.810421 8.445735 17 C 5.316143 5.150871 5.673281 6.688317 7.311292 18 C 1.941269 3.071654 6.487728 7.259635 6.873252 19 O 1.717205 2.945770 6.528785 7.679454 7.802756 20 C 2.900047 3.248655 4.688055 5.445625 5.380473 21 N 1.931934 2.819677 5.170002 5.970434 5.787957 22 C 2.842312 3.655534 6.715223 7.932563 8.234000 23 H 4.425851 3.656739 2.845003 3.572049 3.935287 24 H 5.913284 4.242864 1.085275 2.151670 3.392316 25 H 7.493695 5.968587 2.143259 1.083382 2.151586 26 H 7.368830 6.196747 3.385977 2.146239 1.083738 27 H 5.600480 4.862144 3.868491 3.394359 2.149282 28 H 3.181632 2.444414 3.401460 3.875849 3.398419 29 H 6.158692 5.861629 4.901610 5.240599 5.494207 30 H 8.007417 7.932629 7.148607 7.512472 7.878767 31 H 8.360599 8.413331 8.291142 8.977745 9.544630 32 H 7.039972 7.080119 7.701771 8.705609 9.393457 33 H 4.842727 4.639647 5.656183 6.819864 7.487724 34 H 2.542642 4.023351 7.419680 8.153219 7.694389 35 H 2.565938 3.363688 6.882722 7.706130 7.390381 36 H 2.561291 3.248074 6.122487 6.716339 6.164088 37 H 3.092931 3.937274 6.574714 7.711615 7.978808 38 H 3.271794 3.501448 6.246633 7.543855 8.016378 39 H 3.703161 4.662597 7.791295 9.021822 9.328388 11 12 13 14 15 11 C 0.000000 12 C 1.389627 0.000000 13 C 6.117294 5.581535 0.000000 14 C 7.475623 6.968026 1.386893 0.000000 15 C 8.441332 7.762873 2.403502 1.390762 0.000000 16 C 8.256106 7.387509 2.778957 2.410475 1.390687 17 C 7.052184 6.099564 2.413129 2.785141 2.406842 18 C 5.587868 4.528520 7.682672 8.836209 9.172234 19 O 6.821485 5.487661 6.268315 7.152692 7.046858 20 C 4.543090 3.593991 3.402400 4.560357 5.120895 21 N 4.744303 3.677467 4.539126 5.646396 6.087466 22 C 7.412385 6.087840 5.656046 6.353126 6.029632 23 H 3.689305 2.993053 2.654612 4.032995 4.818409 24 H 3.870357 3.406280 5.285803 6.472456 7.045930 25 H 3.395011 3.876828 6.257458 7.417434 8.325225 26 H 2.146210 3.390711 6.917846 8.160873 9.260514 27 H 1.083380 2.142194 6.742436 8.074138 9.093686 28 H 2.159015 1.082505 5.855115 7.218804 7.940827 29 H 5.435625 5.110820 1.085218 2.148916 3.389593 30 H 7.904244 7.560805 2.144672 1.083691 2.150474 31 H 9.479938 8.834211 3.385295 2.147226 1.084093 32 H 9.183985 8.240329 3.862664 3.392657 2.149277 33 H 7.156043 6.058751 3.387217 3.867947 3.396444 34 H 6.369352 5.386399 8.063227 9.130815 9.439250 35 H 6.155627 5.076981 8.508871 9.669753 9.932892 36 H 4.827153 3.946483 7.724157 8.949409 9.440519 37 H 7.191340 5.951703 4.753782 5.386404 5.105012 38 H 7.336732 5.992997 5.569406 6.286031 5.906594 39 H 8.489373 7.163676 6.450332 6.986394 6.494547 16 17 18 19 20 16 C 0.000000 17 C 1.386573 0.000000 18 C 8.432813 7.218270 0.000000 19 O 6.024333 4.944853 3.192683 0.000000 20 C 4.735878 3.639541 4.335947 3.656418 0.000000 21 N 5.563143 4.439883 3.236705 2.901737 1.163380 22 C 4.898350 3.955230 4.538372 1.394614 3.764218 23 H 4.578806 3.430678 5.876207 5.214088 2.351256 24 H 6.593987 5.433702 7.101092 6.723196 5.163898 25 H 8.232005 7.204782 8.329779 8.624739 6.354618 26 H 9.283099 8.213488 7.728339 8.823368 6.257492 27 H 8.969773 7.795471 5.586336 7.229676 4.932237 28 H 7.494742 6.195006 3.490619 4.796597 3.257221 29 H 3.864052 3.394156 7.632796 6.668790 3.379288 30 H 3.393350 3.868831 9.610847 8.107860 5.284171 31 H 2.148773 3.388572 10.159174 7.944640 6.132987 32 H 1.083707 2.142315 8.945316 6.270077 5.554131 33 H 2.157319 1.082991 6.782726 4.265612 3.793011 34 H 8.743505 7.625483 1.094974 3.463758 4.681454 35 H 9.094358 7.851454 1.094208 3.513137 5.246459 36 H 8.815225 7.571563 1.095522 4.085811 4.398973 37 H 4.087179 3.211889 4.869547 2.078970 3.097524 38 H 4.667993 3.647605 5.051217 2.072208 4.084353 39 H 5.325452 4.602051 5.178898 2.044241 4.728204 21 22 23 24 25 21 N 0.000000 22 C 3.389679 0.000000 23 H 3.290569 5.107856 0.000000 24 H 5.702677 6.735193 3.184565 0.000000 25 H 6.960833 8.785650 4.297009 2.475778 0.000000 26 H 6.683919 9.269713 4.829995 4.286562 2.475876 27 H 5.007618 7.936738 4.467348 4.953735 4.290254 28 H 3.020563 5.576207 3.414126 4.292431 4.959206 29 H 4.539300 6.257468 2.403675 5.108845 5.678141 30 H 6.387655 7.359674 4.712792 7.135224 7.774190 31 H 7.075053 6.861506 5.882327 8.045247 9.267353 32 H 6.258679 5.006519 5.530254 7.330644 9.117016 33 H 4.364633 3.195580 3.748878 5.353780 7.386433 34 H 3.526457 4.780220 6.515955 8.049089 9.230708 35 H 4.181070 4.894708 6.601760 7.426367 8.752466 36 H 3.409315 5.358855 5.732515 6.864852 7.794639 37 H 2.954728 1.100969 4.564251 6.636452 8.546101 38 H 3.895113 1.099941 4.914378 6.112452 8.323425 39 H 4.313177 1.095883 6.152868 7.769585 9.863713 26 27 28 29 30 26 H 0.000000 27 H 2.474224 0.000000 28 H 4.293786 2.484473 0.000000 29 H 6.089884 5.991316 5.459640 0.000000 30 H 8.394601 8.432599 7.851599 2.475132 0.000000 31 H 10.226801 10.114392 9.009686 4.284747 2.475434 32 H 10.262268 9.914498 8.300617 4.947747 4.288810 33 H 8.462001 7.930651 6.080378 4.277292 4.951625 34 H 8.504782 6.256846 4.320039 8.029557 9.867379 35 H 8.257726 6.197878 4.108287 8.504229 10.492090 36 H 6.938852 4.689400 2.883372 7.522066 9.650569 37 H 8.975301 7.696378 5.494268 5.381022 6.361810 38 H 9.079012 7.987624 5.640213 6.220817 7.341705 39 H 10.362548 8.983962 6.610258 7.127488 7.983915 31 32 33 34 35 31 H 0.000000 32 H 2.476093 0.000000 33 H 4.294099 2.486847 0.000000 34 H 10.374673 9.224839 7.236407 0.000000 35 H 10.924345 9.535228 7.297056 1.761644 0.000000 36 H 10.453557 9.430679 7.241220 1.762722 1.763000 37 H 5.937715 4.312181 2.689733 5.041157 5.429151 38 H 6.760694 4.731097 2.698914 5.482712 5.295594 39 H 7.210400 5.232980 3.828503 5.262933 5.443069 36 37 38 39 36 H 0.000000 37 H 5.565063 0.000000 38 H 5.801072 1.772196 0.000000 39 H 6.100591 1.774497 1.774069 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2839691 0.2181716 0.1458858 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2057.2135241225 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2057.1824465838 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.44646481 A.U. after 8 cycles Convg = 0.4203D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14408312D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000194404 -0.000237051 0.000198903 2 16 0.002800625 -0.000999566 -0.000362200 3 7 -0.001120749 0.001015149 -0.000019448 4 6 -0.002134030 -0.004848532 -0.007314680 5 6 -0.000315159 -0.001003535 -0.001838116 6 13 -0.001220845 0.000679965 0.001920261 7 8 -0.001021725 -0.000191244 -0.001670494 8 6 0.000104128 -0.000152850 -0.000097318 9 6 0.000074301 -0.000087391 -0.000040787 10 6 0.000042907 0.000066234 -0.000028507 11 6 -0.000013367 0.000065459 -0.000005087 12 6 -0.000243896 0.000041362 0.000169517 13 6 0.000156181 -0.000236211 -0.000592738 14 6 0.000243994 0.000156227 0.000167264 15 6 0.000030094 0.000026045 0.000212148 16 6 -0.000415626 0.000302213 0.000163564 17 6 -0.000637270 -0.000047945 -0.000616396 18 6 0.000369612 0.000104039 -0.000652324 19 8 0.000443521 0.000431354 -0.001184808 20 6 0.000489276 0.002196848 0.012184136 21 7 0.002409063 0.002597782 -0.000656371 22 6 0.000092059 0.000005499 0.000137429 23 1 0.000064507 0.000040135 -0.000115280 24 1 0.000030026 -0.000014611 -0.000021137 25 1 0.000015104 -0.000008510 -0.000001463 26 1 0.000006493 0.000008739 0.000000296 27 1 -0.000007361 0.000006829 0.000001970 28 1 -0.000072406 -0.000000227 0.000036812 29 1 0.000043436 0.000008530 -0.000060828 30 1 0.000033284 0.000047495 0.000054602 31 1 0.000005422 -0.000003180 0.000043351 32 1 -0.000055248 0.000042632 0.000057736 33 1 -0.000077813 -0.000003470 -0.000066141 34 1 0.000008902 -0.000011476 -0.000037720 35 1 0.000064912 0.000026557 -0.000009910 36 1 0.000003394 -0.000002545 -0.000032441 37 1 0.000072478 -0.000043979 0.000028790 38 1 -0.000039774 0.000035442 -0.000013027 39 1 -0.000034046 -0.000012215 0.000060441 ------------------------------------------------------------------- Cartesian Forces: Max 0.012184136 RMS 0.001540783 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000011 Magnitude of corrector gradient = 0.0166575197 Magnitude of analytic gradient = 0.0166661111 Magnitude of difference = 0.0000944017 Angle between gradients (degrees)= 0.3233 Pt 46 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17244 NET REACTION COORDINATE UP TO THIS POINT = 0.86174 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.878759 -1.398656 -0.623893 2 16 0 1.127547 -0.007661 -1.490276 3 7 0 -0.485735 -0.057817 -1.123156 4 6 0 -0.959173 -0.732939 -0.110789 5 6 0 -2.420125 -0.774305 0.092550 6 13 0 1.293618 2.565151 0.428075 7 8 0 1.758219 1.204134 -0.765565 8 6 0 1.704083 -2.656303 -1.191312 9 6 0 2.239974 -3.764635 -0.550831 10 6 0 2.943826 -3.605225 0.638237 11 6 0 3.116857 -2.340587 1.188107 12 6 0 2.583052 -1.223244 0.557538 13 6 0 -2.961191 -1.675557 1.007396 14 6 0 -4.336694 -1.772889 1.155164 15 6 0 -5.173299 -0.962968 0.394587 16 6 0 -4.633296 -0.053211 -0.508141 17 6 0 -3.258774 0.043059 -0.660808 18 6 0 2.936870 3.244393 1.207497 19 8 0 0.139412 3.617694 -0.285772 20 6 0 -0.405550 0.507516 1.574127 21 7 0 0.286149 1.442299 1.626168 22 6 0 -1.164209 3.398249 -0.729765 23 1 0 -0.387081 -1.527201 0.370374 24 1 0 1.156133 -2.770238 -2.121161 25 1 0 2.112138 -4.749947 -0.982695 26 1 0 3.364740 -4.471720 1.134722 27 1 0 3.667385 -2.219526 2.113273 28 1 0 2.711257 -0.231071 0.970990 29 1 0 -2.301307 -2.292529 1.608591 30 1 0 -4.756711 -2.477554 1.863249 31 1 0 -6.248618 -1.039949 0.508746 32 1 0 -5.286066 0.579590 -1.097912 33 1 0 -2.818958 0.737965 -1.365464 34 1 0 2.715936 3.963196 2.003490 35 1 0 3.567307 3.757513 0.475044 36 1 0 3.540043 2.445313 1.652363 37 1 0 -1.755778 2.807672 -0.013237 38 1 0 -1.183798 2.861635 -1.689846 39 1 0 -1.673411 4.358097 -0.872758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.802721 0.000000 3 N 2.763682 1.655286 0.000000 4 C 2.959782 2.604499 1.305687 0.000000 5 C 4.402670 3.959679 2.394402 1.475615 0.000000 6 Al 4.142559 3.213567 3.528793 4.030241 5.005640 7 O 2.609428 1.546415 2.599177 3.400765 4.702036 8 C 1.390738 2.727101 3.398834 3.458293 4.711614 9 C 2.394509 4.029256 4.636544 4.429375 5.574274 10 C 2.756136 4.557620 5.239130 4.903516 6.089650 11 C 2.388193 4.071072 4.850942 4.570086 5.857614 12 C 1.386570 2.790999 3.687872 3.637913 5.044753 13 C 5.114968 5.073266 3.644752 2.479303 1.393539 14 C 6.475874 6.322366 4.791878 3.753902 2.408226 15 C 7.138533 6.645750 5.009601 4.250551 2.776111 16 C 6.650600 5.844141 4.192915 3.757539 2.403942 17 C 5.336117 4.464348 2.813128 2.488546 1.392468 18 C 5.102106 4.596463 5.296296 5.721555 6.788993 19 O 5.320096 3.945940 3.821178 4.490603 5.097452 20 C 3.699034 3.465020 2.757058 2.164295 2.810098 21 N 3.958561 3.538723 3.225668 3.049509 3.819586 22 C 5.681651 4.175015 3.543936 4.182330 4.434382 23 H 2.477725 2.839916 2.097487 1.090715 2.185704 24 H 2.155281 2.833843 3.323999 3.559031 4.655522 25 H 3.378515 4.869942 5.365143 5.131231 6.123993 26 H 3.839869 5.641229 6.277476 5.850300 6.944181 27 H 3.371216 4.932412 5.691736 5.344290 6.574934 28 H 2.144752 2.935281 3.825731 3.859297 5.234294 29 H 4.822442 5.155642 3.968965 2.681402 2.148837 30 H 7.167940 7.209092 5.745867 4.621884 3.390585 31 H 8.213756 7.711648 6.069473 5.334445 3.860200 32 H 7.448010 6.452383 4.842531 4.628082 3.385831 33 H 5.213792 4.018264 2.477078 2.682643 2.138186 34 H 6.029383 5.522417 6.016242 6.326949 7.243945 35 H 5.535786 4.898106 5.791212 6.402841 7.518844 36 H 4.766268 4.659763 5.493274 5.783851 6.951443 37 H 5.592491 4.292006 3.325051 3.630430 3.644600 38 H 5.354025 3.689851 3.054772 3.932535 4.233852 39 H 6.769051 5.223652 4.579692 5.197055 5.275506 6 7 8 9 10 6 Al 0.000000 7 O 1.868957 0.000000 8 C 5.482197 3.884220 0.000000 9 C 6.474569 4.996685 1.387730 0.000000 10 C 6.390688 5.148422 2.405133 1.390936 0.000000 11 C 5.288489 4.269400 2.785183 2.412622 1.389822 12 C 4.003915 2.884981 2.425844 2.793717 2.410498 13 C 6.035116 5.805932 5.249854 5.817597 6.223273 14 C 7.144765 7.049811 6.540440 7.080256 7.525333 15 C 7.366802 7.354471 7.258157 7.981214 8.539825 16 C 6.546804 6.519099 6.885142 7.811423 8.446524 17 C 5.317038 5.150660 5.674323 6.689309 7.312300 18 C 1.941428 3.073247 6.487855 7.259742 6.873235 19 O 1.717444 2.945507 6.529260 7.679935 7.803146 20 C 2.904216 3.262106 4.701910 5.455779 5.385987 21 N 1.926453 2.818529 5.171776 5.972347 5.789365 22 C 2.841753 3.654588 6.715484 7.932679 8.233834 23 H 4.424413 3.654157 2.843713 3.571575 3.935083 24 H 5.914718 4.242144 1.085287 2.151620 3.392244 25 H 7.494726 5.968542 2.143216 1.083369 2.151631 26 H 7.369291 6.197364 3.385846 2.146196 1.083735 27 H 5.600696 4.863545 3.868542 3.394454 2.149286 28 H 3.181715 2.446163 3.401720 3.876097 3.398489 29 H 6.157448 5.860292 4.900504 5.239603 5.493285 30 H 8.005941 7.931571 7.148717 7.512521 7.878488 31 H 8.359939 8.412444 8.291456 8.977907 9.544550 32 H 7.040123 7.079722 7.703370 8.707058 9.394573 33 H 4.844448 4.639801 5.657675 6.821278 7.489179 34 H 2.541545 4.024589 7.419459 8.152943 7.693948 35 H 2.567799 3.366252 6.883704 7.706941 7.390891 36 H 2.561185 3.249892 6.122396 6.716227 6.163841 37 H 3.090695 3.935164 6.573700 7.710400 7.977214 38 H 3.272779 3.501010 6.247882 7.545000 8.017326 39 H 3.702713 4.662088 7.791711 9.022029 9.328263 11 12 13 14 15 11 C 0.000000 12 C 1.389612 0.000000 13 C 6.116992 5.580823 0.000000 14 C 7.475211 6.967219 1.386837 0.000000 15 C 8.441220 7.762427 2.403485 1.390812 0.000000 16 C 8.256768 7.387850 2.779351 2.410777 1.390747 17 C 7.053292 6.100395 2.413525 2.785199 2.406524 18 C 5.587913 4.528511 7.683298 8.836322 9.172652 19 O 6.821921 5.487916 6.269332 7.153335 7.047713 20 C 4.546213 3.600101 3.408562 4.563953 5.126897 21 N 4.745001 3.677343 4.544131 5.650660 6.091607 22 C 7.412152 6.087471 5.656005 6.352818 6.029693 23 H 3.688884 2.991506 2.655908 4.034315 4.819422 24 H 3.870438 3.406569 5.285693 6.473033 7.046768 25 H 3.395123 3.877076 6.257076 7.417597 8.325606 26 H 2.146165 3.390689 6.917524 8.160648 9.260521 27 H 1.083361 2.142118 6.742172 8.073583 9.093433 28 H 2.159100 1.082491 5.853591 7.216975 7.939404 29 H 5.434668 5.109309 1.085144 2.149051 3.389672 30 H 7.903648 7.559782 2.144663 1.083676 2.150462 31 H 9.479731 8.833706 3.385236 2.147210 1.084098 32 H 9.184902 8.240979 3.863037 3.392907 2.149362 33 H 7.157661 6.060197 3.387593 3.868007 3.396156 34 H 6.368930 5.385870 8.063344 9.130275 9.439052 35 H 6.156150 5.077746 8.510166 9.670632 9.934163 36 H 4.826952 3.946237 7.724222 8.948934 9.440377 37 H 7.189602 5.949749 4.753320 5.385891 5.105242 38 H 7.337667 5.993840 5.569592 6.285988 5.906655 39 H 8.489182 7.163421 6.449678 6.985309 6.493775 16 17 18 19 20 16 C 0.000000 17 C 1.386321 0.000000 18 C 8.433565 7.219772 0.000000 19 O 6.025258 4.946346 3.192957 0.000000 20 C 4.745955 3.653976 4.335514 3.664616 0.000000 21 N 5.567115 4.444616 3.232514 2.899895 1.164034 22 C 4.898598 3.955915 4.538226 1.394529 3.773568 23 H 4.579823 3.431570 5.875163 5.213221 2.364200 24 H 6.595572 5.434950 7.101181 6.723693 5.180510 25 H 8.233190 7.205777 8.329862 8.625240 6.365298 26 H 9.283900 8.214505 7.728309 8.823784 6.261067 27 H 8.970286 7.796570 5.586456 7.230156 4.931150 28 H 7.494126 6.195093 3.490800 4.796543 3.259413 29 H 3.864359 3.394390 7.632619 6.669067 3.381618 30 H 3.393547 3.868872 9.610509 8.108167 5.284585 31 H 2.148714 3.388204 10.159577 7.945553 6.137681 32 H 1.083686 2.142157 8.946102 6.271001 5.564568 33 H 2.157032 1.082993 6.784679 4.267379 3.810360 34 H 8.743628 7.626475 1.095032 3.463895 4.676511 35 H 9.096052 7.853834 1.094179 3.514094 5.249195 36 H 8.815547 7.572681 1.095560 4.085968 4.396463 37 H 4.087749 3.212698 4.868456 2.078980 3.103797 38 H 4.668168 3.648125 5.051831 2.072181 4.098910 39 H 5.324801 4.601940 5.179043 2.044279 4.735155 21 22 23 24 25 21 N 0.000000 22 C 3.388170 0.000000 23 H 3.293659 5.106300 0.000000 24 H 5.704806 6.735741 3.183457 0.000000 25 H 6.963068 8.785871 4.296858 2.475741 0.000000 26 H 6.685422 9.269526 4.830174 4.286462 2.475860 27 H 5.007893 7.936407 4.467181 4.953797 4.290320 28 H 3.018372 5.575281 3.411802 4.292689 4.959443 29 H 4.543587 6.256665 2.404822 5.108145 5.677338 30 H 6.391549 7.358999 4.714394 7.136030 7.774591 31 H 7.079079 6.861685 5.883381 8.046157 9.267725 32 H 6.262145 5.007003 5.531228 7.332825 9.118699 33 H 4.368941 3.196783 3.749419 5.355364 7.387788 34 H 3.521528 4.779683 6.514618 8.048905 9.230425 35 H 4.177475 4.895699 6.601238 7.427353 8.753251 36 H 3.405077 5.358414 5.731202 6.864728 7.794500 37 H 2.953195 1.100976 4.561975 6.635937 8.545071 38 H 3.895023 1.100043 4.913364 6.113862 8.324628 39 H 4.311194 1.095921 6.151159 7.770328 9.864023 26 27 28 29 30 26 H 0.000000 27 H 2.474173 0.000000 28 H 4.293828 2.484542 0.000000 29 H 6.089131 5.990436 5.457283 0.000000 30 H 8.394368 8.431755 7.849418 2.475499 0.000000 31 H 10.226707 10.114001 9.008180 4.284843 2.475313 32 H 10.263373 9.915193 8.300283 4.948031 4.288919 33 H 8.463444 7.932277 6.081227 4.277484 4.951671 34 H 8.504323 6.256465 4.319485 8.028871 9.866276 35 H 8.258116 6.198290 4.109450 8.504620 10.492495 36 H 6.938590 4.689284 2.883433 7.521332 9.649624 37 H 8.973687 7.694509 5.491545 5.379589 6.360850 38 H 9.079949 7.988485 5.640596 6.220444 7.341467 39 H 10.362366 8.983631 6.609477 7.126162 7.982394 31 32 33 34 35 31 H 0.000000 32 H 2.476038 0.000000 33 H 4.293740 2.486621 0.000000 34 H 10.374437 9.224940 7.237888 0.000000 35 H 10.925618 9.537064 7.299967 1.761614 0.000000 36 H 10.453363 9.431073 7.242874 1.762501 1.763148 37 H 5.938203 4.313212 2.691200 5.039708 5.429167 38 H 6.760811 4.731460 2.699805 5.482891 5.297390 39 H 7.209713 5.232502 3.828889 5.262616 5.444483 36 37 38 39 36 H 0.000000 37 H 5.563385 0.000000 38 H 5.801582 1.772313 0.000000 39 H 6.100417 1.774649 1.773909 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2837606 0.2180719 0.1458534 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2056.6329123649 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2056.6018406500 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.44731263 A.U. after 11 cycles Convg = 0.7140D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14382167D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222891 -0.000257302 0.000235323 2 16 0.003020361 -0.001147032 -0.000441309 3 7 -0.001106692 0.001211493 -0.000274681 4 6 -0.002237223 -0.005240305 -0.007554267 5 6 -0.000381846 -0.001186957 -0.002129370 6 13 -0.001299956 0.000858784 0.002018028 7 8 -0.001096462 -0.000136674 -0.001857219 8 6 0.000116827 -0.000176713 -0.000102637 9 6 0.000085492 -0.000099866 -0.000043747 10 6 0.000050553 0.000072931 -0.000027248 11 6 -0.000020915 0.000070133 0.000005123 12 6 -0.000293416 0.000035631 0.000205876 13 6 0.000190202 -0.000275931 -0.000713142 14 6 0.000271498 0.000190521 0.000196048 15 6 0.000036264 0.000040881 0.000264877 16 6 -0.000479783 0.000352973 0.000196854 17 6 -0.000729382 -0.000065294 -0.000722156 18 6 0.000420655 0.000127342 -0.000739150 19 8 0.000512108 0.000497466 -0.001354212 20 6 0.001079699 0.003043224 0.013554990 21 7 0.001993262 0.001926232 -0.000687521 22 6 0.000105405 0.000003393 0.000146221 23 1 -0.000020396 0.000077329 -0.000213291 24 1 0.000034120 -0.000014593 -0.000022846 25 1 0.000017940 -0.000010153 -0.000001321 26 1 0.000008431 0.000009632 0.000000513 27 1 -0.000007394 0.000006603 0.000003712 28 1 -0.000078090 -0.000001227 0.000040004 29 1 0.000049509 0.000000980 -0.000078689 30 1 0.000039395 0.000056100 0.000063666 31 1 0.000006348 -0.000002558 0.000052655 32 1 -0.000064455 0.000050742 0.000068659 33 1 -0.000089138 -0.000007299 -0.000080680 34 1 0.000017355 -0.000010383 -0.000043831 35 1 0.000068312 0.000027447 -0.000017692 36 1 0.000005401 -0.000001996 -0.000041350 37 1 0.000081548 -0.000047004 0.000033396 38 1 -0.000045034 0.000037348 -0.000009305 39 1 -0.000037612 -0.000015897 0.000069716 ------------------------------------------------------------------- Cartesian Forces: Max 0.013554990 RMS 0.001675492 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.878750 -1.398658 -0.623881 2 16 0 1.127544 -0.007678 -1.490289 3 7 0 -0.485694 -0.057777 -1.123269 4 6 0 -0.959146 -0.732864 -0.110625 5 6 0 -2.420145 -0.774367 0.092466 6 13 0 1.293624 2.565183 0.428058 7 8 0 1.758223 1.204168 -0.765582 8 6 0 1.704085 -2.656310 -1.191310 9 6 0 2.239977 -3.764640 -0.550830 10 6 0 2.943828 -3.605223 0.638240 11 6 0 3.116854 -2.340587 1.188114 12 6 0 2.583034 -1.223250 0.557551 13 6 0 -2.961184 -1.675572 1.007357 14 6 0 -4.336688 -1.772875 1.155177 15 6 0 -5.173297 -0.962962 0.394608 16 6 0 -4.633315 -0.053194 -0.508127 17 6 0 -3.258799 0.043052 -0.660842 18 6 0 2.936881 3.244401 1.207477 19 8 0 0.139427 3.617706 -0.285803 20 6 0 -0.405434 0.507601 1.574270 21 7 0 0.286020 1.442111 1.626240 22 6 0 -1.164206 3.398247 -0.729765 23 1 0 -0.387339 -1.527383 0.370064 24 1 0 1.156147 -2.770232 -2.121166 25 1 0 2.112150 -4.749955 -0.982692 26 1 0 3.364749 -4.471716 1.134725 27 1 0 3.667387 -2.219530 2.113280 28 1 0 2.711254 -0.231075 0.970993 29 1 0 -2.301289 -2.292580 1.608503 30 1 0 -4.756691 -2.477515 1.863295 31 1 0 -6.248613 -1.039947 0.508787 32 1 0 -5.286102 0.579627 -1.097860 33 1 0 -2.818994 0.737937 -1.365527 34 1 0 2.715992 3.963214 2.003471 35 1 0 3.567296 3.757503 0.474993 36 1 0 3.540057 2.445313 1.652318 37 1 0 -1.755748 2.807663 -0.013221 38 1 0 -1.183814 2.861630 -1.689835 39 1 0 -1.673424 4.358088 -0.872720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.802720 0.000000 3 N 2.763683 1.655219 0.000000 4 C 2.959792 2.604543 1.305889 0.000000 5 C 4.402658 3.959675 2.394496 1.475631 0.000000 6 Al 4.142582 3.213604 3.528811 4.030170 5.005726 7 O 2.609465 1.546456 2.599156 3.400759 4.702085 8 C 1.390744 2.727094 3.398843 3.458370 4.711588 9 C 2.394513 4.029250 4.636572 4.429428 5.574253 10 C 2.756133 4.557615 5.239171 4.903514 6.089649 11 C 2.388192 4.071077 4.850986 4.570041 5.857632 12 C 1.386566 2.791006 3.687895 3.637853 5.044759 13 C 5.114937 5.073244 3.644842 2.479261 1.393527 14 C 6.475859 6.322361 4.791975 3.753886 2.408217 15 C 7.138524 6.645751 5.009684 4.250561 2.776095 16 C 6.650614 5.844161 4.192992 3.757589 2.403939 17 C 5.336132 4.464366 2.813204 2.488612 1.392475 18 C 5.102109 4.596483 5.296298 5.721457 6.789070 19 O 5.320099 3.945956 3.821165 4.490547 5.097528 20 C 3.699080 3.465120 2.757319 2.164307 2.810381 21 N 3.958511 3.538758 3.225679 3.049206 3.819498 22 C 5.681645 4.175025 3.543914 4.182280 4.434428 23 H 2.477833 2.839945 2.097489 1.090544 2.185497 24 H 2.155280 2.833819 3.323982 3.559158 4.655482 25 H 3.378522 4.869938 5.365173 5.131313 6.123966 26 H 3.839866 5.641225 6.277524 5.850297 6.944184 27 H 3.371217 4.932424 5.691793 5.344225 6.574970 28 H 2.144746 2.935295 3.825760 3.859214 5.234332 29 H 4.822381 5.155598 3.969044 2.681317 2.148829 30 H 7.167918 7.209081 5.745964 4.621851 3.390574 31 H 8.213747 7.711652 6.069555 5.334457 3.860184 32 H 7.448044 6.452424 4.842607 4.628154 3.385835 33 H 5.213816 4.018292 2.477123 2.682736 2.138197 34 H 6.029396 5.522454 6.016283 6.326863 7.244067 35 H 5.535767 4.898092 5.791160 6.402736 7.518884 36 H 4.766250 4.659760 5.493270 5.783737 6.951510 37 H 5.592461 4.291998 3.325055 3.630343 3.644657 38 H 5.354027 3.689867 3.054718 3.932527 4.233861 39 H 6.769046 5.223670 4.579666 5.196997 5.275535 6 7 8 9 10 6 Al 0.000000 7 O 1.868954 0.000000 8 C 5.482227 3.884258 0.000000 9 C 6.474601 4.996724 1.387729 0.000000 10 C 6.390717 5.148458 2.405130 1.390937 0.000000 11 C 5.288519 4.269437 2.785185 2.412626 1.389821 12 C 4.003944 2.885022 2.425845 2.793718 2.410494 13 C 6.035145 5.805946 5.249830 5.817579 6.223260 14 C 7.144779 7.049825 6.540443 7.080261 7.525333 15 C 7.366818 7.354486 7.258164 7.981220 8.539826 16 C 6.546828 6.519126 6.885172 7.811453 8.446548 17 C 5.317087 5.150697 5.674343 6.689332 7.312326 18 C 1.941423 3.073230 6.487862 7.259750 6.873240 19 O 1.717432 2.945481 6.529270 7.679947 7.803155 20 C 2.904177 3.262135 4.702003 5.455849 5.386004 21 N 1.926707 2.818654 5.171707 5.972255 5.789272 22 C 2.841739 3.654567 6.715487 7.932681 8.233831 23 H 4.424714 3.654381 2.843663 3.571576 3.935227 24 H 5.914736 4.242165 1.085286 2.151625 3.392246 25 H 7.494761 5.968583 2.143219 1.083370 2.151632 26 H 7.369321 6.197399 3.385844 2.146197 1.083735 27 H 5.600732 4.863585 3.868545 3.394458 2.149285 28 H 3.181747 2.446197 3.401721 3.876097 3.398484 29 H 6.157493 5.860304 4.900436 5.239539 5.493241 30 H 8.005937 7.931575 7.148720 7.512526 7.878482 31 H 8.359954 8.412461 8.291464 8.977912 9.544547 32 H 7.040146 7.079758 7.703423 8.707109 9.394613 33 H 4.844523 4.639852 5.657695 6.821299 7.489209 34 H 2.541564 4.024588 7.419479 8.152960 7.693959 35 H 2.567764 3.366198 6.883685 7.706927 7.390880 36 H 2.561180 3.249864 6.122383 6.716218 6.163833 37 H 3.090662 3.935128 6.573685 7.710382 7.977187 38 H 3.272774 3.501001 6.247891 7.545007 8.017328 39 H 3.702690 4.662070 7.791716 9.022030 9.328255 11 12 13 14 15 11 C 0.000000 12 C 1.389610 0.000000 13 C 6.116982 5.580794 0.000000 14 C 7.475204 6.967193 1.386842 0.000000 15 C 8.441215 7.762407 2.403481 1.390805 0.000000 16 C 8.256786 7.387854 2.779357 2.410782 1.390751 17 C 7.053321 6.100411 2.413530 2.785203 2.406520 18 C 5.587921 4.528523 7.683316 8.836323 9.172658 19 O 6.821933 5.487924 6.269357 7.153348 7.047731 20 C 4.546186 3.600070 3.408737 4.564095 5.127053 21 N 4.744933 3.677297 4.543929 5.650439 6.091424 22 C 7.412149 6.087464 5.656002 6.352806 6.029691 23 H 3.689157 2.991782 2.655707 4.034108 4.819188 24 H 3.870439 3.406565 5.285674 6.473050 7.046787 25 H 3.395126 3.877077 6.257063 7.417613 8.325623 26 H 2.146162 3.390684 6.917519 8.160655 9.260527 27 H 1.083362 2.142122 6.742173 8.073578 9.093431 28 H 2.159096 1.082490 5.853584 7.216963 7.939397 29 H 5.434639 5.109263 1.085144 2.149057 3.389669 30 H 7.903628 7.559742 2.144665 1.083675 2.150458 31 H 9.479722 8.833683 3.385230 2.147199 1.084098 32 H 9.184933 8.240997 3.863043 3.392908 2.149364 33 H 7.157702 6.060230 3.387598 3.868012 3.396156 34 H 6.368940 5.385886 8.063403 9.130312 9.439096 35 H 6.156147 5.077745 8.510156 9.670610 9.934144 36 H 4.826948 3.946234 7.724234 8.948931 9.440377 37 H 7.189571 5.949711 4.753319 5.385882 5.105250 38 H 7.337670 5.993841 5.569568 6.285964 5.906639 39 H 8.489173 7.163410 6.449656 6.985274 6.493751 16 17 18 19 20 16 C 0.000000 17 C 1.386318 0.000000 18 C 8.433582 7.219814 0.000000 19 O 6.025280 4.946387 3.192960 0.000000 20 C 4.746140 3.654206 4.335399 3.664628 0.000000 21 N 5.566985 4.444531 3.232751 2.900105 1.163666 22 C 4.898600 3.955933 4.538226 1.394533 3.773612 23 H 4.579603 3.431372 5.875510 5.213404 2.364656 24 H 6.595609 5.434967 7.101175 6.723692 5.180635 25 H 8.233229 7.205803 8.329871 8.625256 6.365389 26 H 9.283928 8.214535 7.728314 8.823795 6.261077 27 H 8.970309 7.796607 5.586472 7.230175 4.931090 28 H 7.494140 6.195125 3.490812 4.796556 3.259345 29 H 3.864365 3.394397 7.632654 6.669105 3.381782 30 H 3.393552 3.868876 9.610488 8.108163 5.284684 31 H 2.148716 3.388200 10.159582 7.945574 6.137825 32 H 1.083687 2.142161 8.946119 6.271022 5.564744 33 H 2.157031 1.082994 6.784749 4.267450 3.810608 34 H 8.743682 7.626556 1.095030 3.463934 4.676406 35 H 9.096041 7.853843 1.094180 3.514063 5.249082 36 H 8.815559 7.572715 1.095558 4.085965 4.396330 37 H 4.087766 3.212732 4.868430 2.078980 3.103829 38 H 4.668157 3.648119 5.051837 2.072178 4.098989 39 H 5.324781 4.601939 5.179038 2.044276 4.735167 21 22 23 24 25 21 N 0.000000 22 C 3.388271 0.000000 23 H 3.293825 5.106366 0.000000 24 H 5.704736 6.735738 3.183277 0.000000 25 H 6.962970 8.785879 4.296785 2.475755 0.000000 26 H 6.685321 9.269524 4.830318 4.286466 2.475858 27 H 5.007840 7.936411 4.467513 4.953799 4.290321 28 H 3.018387 5.575280 3.412156 4.292683 4.959444 29 H 4.543391 6.256674 2.404675 5.108077 5.677272 30 H 6.391291 7.358973 4.714205 7.136054 7.774612 31 H 7.078894 6.861688 5.883143 8.046180 9.267741 32 H 6.262039 5.007008 5.531019 7.332891 9.118762 33 H 4.368941 3.196837 3.749253 5.355371 7.387807 34 H 3.521793 4.779718 6.515008 8.048915 9.230444 35 H 4.177701 4.895673 6.601527 7.427315 8.753236 36 H 3.405268 5.358404 5.731573 6.864702 7.794490 37 H 2.953198 1.100975 4.562024 6.635923 8.545062 38 H 3.895099 1.100035 4.913348 6.113864 8.324641 39 H 4.311281 1.095917 6.151203 7.770331 9.864031 26 27 28 29 30 26 H 0.000000 27 H 2.474167 0.000000 28 H 4.293821 2.484545 0.000000 29 H 6.089096 5.990428 5.457271 0.000000 30 H 8.394369 8.431734 7.849388 2.475504 0.000000 31 H 10.226709 10.113994 9.008170 4.284838 2.475303 32 H 10.263416 9.915223 8.300306 4.948038 4.288919 33 H 8.463476 7.932329 6.081279 4.277489 4.951675 34 H 8.504331 6.256479 4.319501 8.028951 9.866287 35 H 8.258107 6.198301 4.109450 8.504625 10.492454 36 H 6.938583 4.689292 2.883431 7.521361 9.649600 37 H 8.973663 7.694482 5.491513 5.379598 6.360823 38 H 9.079952 7.988493 5.640601 6.220423 7.341434 39 H 10.362358 8.983625 6.609471 7.126154 7.982342 31 32 33 34 35 31 H 0.000000 32 H 2.476037 0.000000 33 H 4.293740 2.486629 0.000000 34 H 10.374480 9.224988 7.237999 0.000000 35 H 10.925600 9.537055 7.300000 1.761613 0.000000 36 H 10.453361 9.431084 7.242932 1.762502 1.763145 37 H 5.938218 4.313233 2.691280 5.039722 5.429120 38 H 6.760801 4.731462 2.699826 5.482926 5.297368 39 H 7.209694 5.232484 3.828927 5.262640 5.444463 36 37 38 39 36 H 0.000000 37 H 5.563350 0.000000 38 H 5.801574 1.772302 0.000000 39 H 6.100403 1.774637 1.773917 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2837584 0.2180706 0.1458533 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2056.6271193140 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2056.5960476292 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.44731333 A.U. after 8 cycles Convg = 0.4557D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14384527D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000223934 -0.000260345 0.000233513 2 16 0.003026036 -0.001126331 -0.000444343 3 7 -0.001166855 0.001130292 -0.000121013 4 6 -0.002270108 -0.005104270 -0.007757408 5 6 -0.000361433 -0.001148614 -0.002102069 6 13 -0.001312261 0.000823807 0.002029448 7 8 -0.001098294 -0.000143909 -0.001846669 8 6 0.000116800 -0.000171119 -0.000100542 9 6 0.000086540 -0.000099963 -0.000041948 10 6 0.000050759 0.000071190 -0.000026859 11 6 -0.000021442 0.000068031 0.000006477 12 6 -0.000290266 0.000036764 0.000205698 13 6 0.000179794 -0.000285257 -0.000714819 14 6 0.000276385 0.000185572 0.000194334 15 6 0.000032357 0.000044982 0.000266084 16 6 -0.000479707 0.000348378 0.000195153 17 6 -0.000724798 -0.000070566 -0.000725727 18 6 0.000417085 0.000126449 -0.000735504 19 8 0.000509368 0.000495124 -0.001346362 20 6 0.000591354 0.002358042 0.013466158 21 7 0.002497600 0.002608221 -0.000682698 22 6 0.000102870 0.000003299 0.000150953 23 1 0.000056695 0.000027235 -0.000138844 24 1 0.000033777 -0.000015288 -0.000023072 25 1 0.000017929 -0.000009690 -0.000001494 26 1 0.000008391 0.000009608 0.000000261 27 1 -0.000007812 0.000006828 0.000002841 28 1 -0.000078651 -0.000000623 0.000040241 29 1 0.000048749 0.000004242 -0.000075256 30 1 0.000038541 0.000054971 0.000063058 31 1 0.000006126 -0.000001079 0.000053422 32 1 -0.000063721 0.000049776 0.000067963 33 1 -0.000087962 -0.000005838 -0.000077428 34 1 0.000017649 -0.000009532 -0.000042849 35 1 0.000067426 0.000027044 -0.000018193 36 1 0.000006049 -0.000002605 -0.000040845 37 1 0.000081356 -0.000047512 0.000033391 38 1 -0.000044472 0.000036878 -0.000012574 39 1 -0.000037919 -0.000014188 0.000067523 ------------------------------------------------------------------- Cartesian Forces: Max 0.013466158 RMS 0.001675130 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000108 Magnitude of corrector gradient = 0.0181089451 Magnitude of analytic gradient = 0.0181193055 Magnitude of difference = 0.0001232874 Angle between gradients (degrees)= 0.3886 Pt 47 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17243 NET REACTION COORDINATE UP TO THIS POINT = 1.03417 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.878415 -1.399045 -0.623532 2 16 0 1.129231 -0.008299 -1.490540 3 7 0 -0.487185 -0.056354 -1.123368 4 6 0 -0.962490 -0.740420 -0.122127 5 6 0 -2.420668 -0.776051 0.089343 6 13 0 1.292760 2.565730 0.429390 7 8 0 1.757002 1.204012 -0.767645 8 6 0 1.704259 -2.656561 -1.191457 9 6 0 2.240108 -3.764788 -0.550892 10 6 0 2.943905 -3.605120 0.638200 11 6 0 3.116819 -2.340489 1.188128 12 6 0 2.582598 -1.223197 0.557862 13 6 0 -2.960916 -1.676009 1.006270 14 6 0 -4.336273 -1.772601 1.155461 15 6 0 -5.173252 -0.962884 0.395015 16 6 0 -4.634033 -0.052678 -0.507836 17 6 0 -3.259879 0.042936 -0.661936 18 6 0 2.937502 3.244593 1.206381 19 8 0 0.139996 3.618264 -0.287311 20 6 0 -0.404635 0.510953 1.594277 21 7 0 0.289244 1.445469 1.625352 22 6 0 -1.164053 3.398252 -0.729540 23 1 0 -0.386422 -1.526328 0.367611 24 1 0 1.156746 -2.770507 -2.121573 25 1 0 2.112472 -4.750127 -0.982724 26 1 0 3.364903 -4.471548 1.134726 27 1 0 3.667247 -2.219410 2.113332 28 1 0 2.709853 -0.231083 0.971714 29 1 0 -2.300419 -2.292493 1.607161 30 1 0 -4.755999 -2.476544 1.864413 31 1 0 -6.248507 -1.039939 0.509770 32 1 0 -5.287249 0.580519 -1.096653 33 1 0 -2.820564 0.737852 -1.366902 34 1 0 2.716333 3.963050 2.002696 35 1 0 3.568490 3.757984 0.474639 36 1 0 3.540174 2.445270 1.651573 37 1 0 -1.754302 2.806826 -0.012612 38 1 0 -1.184607 2.862277 -1.690056 39 1 0 -1.674096 4.357837 -0.871544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.801986 0.000000 3 N 2.765632 1.658290 0.000000 4 C 2.959042 2.604583 1.302438 0.000000 5 C 4.402093 3.960714 2.393112 1.473863 0.000000 6 Al 4.143799 3.215353 3.529105 4.039919 5.007262 7 O 2.609869 1.544788 2.598353 3.404871 4.701915 8 C 1.390761 2.726426 3.401197 3.453493 4.710816 9 C 2.394335 4.028423 4.638787 4.425751 5.573624 10 C 2.755722 4.556501 5.241111 4.903522 6.089624 11 C 2.387901 4.069997 4.852745 4.573593 5.858204 12 C 1.386539 2.790019 3.689394 3.641855 5.045010 13 C 5.113911 5.073916 3.643897 2.478370 1.393754 14 C 6.475083 6.323434 4.791038 3.752338 2.408166 15 C 7.138185 6.647394 5.008643 4.248229 2.775799 16 C 6.651170 5.846614 4.192283 3.755262 2.403930 17 C 5.336932 4.466933 2.812580 2.486571 1.392635 18 C 5.102315 4.596143 5.296457 5.731945 6.791416 19 O 5.320576 3.946936 3.820362 4.498987 5.099889 20 C 3.712019 3.484029 2.777453 2.196174 2.825879 21 N 3.959066 3.539464 3.227039 3.065719 3.825977 22 C 5.681717 4.176465 3.542252 4.187861 4.435590 23 H 2.475490 2.838017 2.096186 1.090573 2.185979 24 H 2.155422 2.833506 3.326493 3.551085 4.654450 25 H 3.378395 4.869247 5.367448 5.125794 6.123068 26 H 3.839452 5.640110 6.279452 5.850413 6.944232 27 H 3.370956 4.931372 5.693360 5.349688 6.575905 28 H 2.144815 2.934397 3.826350 3.865490 5.234292 29 H 4.820465 5.155171 3.967861 2.681310 2.148914 30 H 7.167030 7.209985 5.745166 4.620734 3.390623 31 H 8.213415 7.713400 6.068559 5.332071 3.859890 32 H 7.449111 6.455469 4.842203 4.625810 3.385876 33 H 5.215298 4.021556 2.476838 2.680894 2.138333 34 H 6.029198 5.522064 6.015846 6.338078 7.246294 35 H 5.536902 4.898653 5.792349 6.412609 7.521698 36 H 4.766162 4.658918 5.493455 5.793843 6.953353 37 H 5.590993 4.292314 3.322222 3.636195 3.645744 38 H 5.355225 3.692405 3.053839 3.935373 4.234564 39 H 6.769307 5.225413 4.577909 5.201944 5.276123 6 7 8 9 10 6 Al 0.000000 7 O 1.871547 0.000000 8 C 5.483502 3.884124 0.000000 9 C 6.475637 4.996933 1.387669 0.000000 10 C 6.391343 5.149067 2.405022 1.390958 0.000000 11 C 5.289032 4.270555 2.785255 2.412765 1.389824 12 C 4.004516 2.886160 2.426135 2.793979 2.410509 13 C 6.034808 5.805175 5.249318 5.817078 6.222849 14 C 7.143830 7.048869 6.540446 7.080200 7.525069 15 C 7.366248 7.353614 7.258484 7.981436 8.539835 16 C 6.546857 6.518597 6.886327 7.812518 8.447390 17 C 5.318082 5.150569 5.675415 6.690362 7.313385 18 C 1.941583 3.074789 6.487998 7.259874 6.873240 19 O 1.717659 2.945173 6.529764 7.680455 7.803573 20 C 2.908646 3.275925 4.716025 5.466111 5.391554 21 N 1.921550 2.817633 5.173329 5.974001 5.790522 22 C 2.841151 3.653588 6.715753 7.932803 8.233666 23 H 4.423619 3.652099 2.842369 3.571135 3.935184 24 H 5.916193 4.241490 1.085298 2.151583 3.392177 25 H 7.495849 5.968617 2.143181 1.083357 2.151678 26 H 7.369841 6.198092 3.385712 2.146155 1.083732 27 H 5.601019 4.865068 3.868598 3.394556 2.149286 28 H 3.181891 2.448018 3.401980 3.876345 3.398549 29 H 6.156331 5.859003 4.899209 5.238437 5.492249 30 H 8.004455 7.930537 7.148824 7.512575 7.878185 31 H 8.359307 8.411616 8.291811 8.978106 9.544480 32 H 7.040341 7.079440 7.705119 8.708654 9.395807 33 H 4.846363 4.640100 5.659227 6.822759 7.490724 34 H 2.540542 4.025841 7.419309 8.152733 7.693557 35 H 2.569527 3.368610 6.884593 7.707685 7.391357 36 H 2.561076 3.251621 6.122261 6.716088 6.163577 37 H 3.088378 3.932981 6.572664 7.709161 7.975573 38 H 3.273734 3.500535 6.249137 7.546148 8.018267 39 H 3.702203 4.661527 7.792137 9.022241 9.328126 11 12 13 14 15 11 C 0.000000 12 C 1.389593 0.000000 13 C 6.116655 5.580024 0.000000 14 C 7.474767 6.966329 1.386792 0.000000 15 C 8.441096 7.761926 2.403458 1.390847 0.000000 16 C 8.257487 7.388207 2.779756 2.411090 1.390817 17 C 7.054483 6.101273 2.413931 2.785271 2.406204 18 C 5.587990 4.528540 7.683990 8.836437 9.173086 19 O 6.822399 5.488202 6.270434 7.154020 7.048623 20 C 4.549321 3.606244 3.415132 4.567817 5.133238 21 N 4.745506 3.677062 4.548674 5.654394 6.095306 22 C 7.411914 6.087084 5.655960 6.352474 6.029744 23 H 3.689011 2.990513 2.656748 4.035180 4.819955 24 H 3.870520 3.406846 5.285497 6.473641 7.047666 25 H 3.395241 3.877326 6.256641 7.417803 8.326052 26 H 2.146115 3.390658 6.917191 8.160444 9.260561 27 H 1.083344 2.142053 6.741916 8.073010 9.093179 28 H 2.159178 1.082477 5.852062 7.215118 7.937976 29 H 5.433632 5.107668 1.085071 2.149191 3.389739 30 H 7.902983 7.558635 2.144665 1.083660 2.150441 31 H 9.479501 8.833138 3.385167 2.147173 1.084103 32 H 9.185906 8.241681 3.863422 3.393162 2.149456 33 H 7.159391 6.061732 3.387974 3.868083 3.395879 34 H 6.368557 5.385404 8.063685 9.129882 9.439016 35 H 6.156659 5.078491 8.511408 9.671410 9.935341 36 H 4.826749 3.945986 7.724347 8.948463 9.440247 37 H 7.187799 5.947708 4.752879 5.385362 5.105497 38 H 7.338595 5.994670 5.569694 6.285862 5.906663 39 H 8.488974 7.163140 6.448983 6.984139 6.492945 16 17 18 19 20 16 C 0.000000 17 C 1.386070 0.000000 18 C 8.434375 7.221408 0.000000 19 O 6.026259 4.947976 3.193240 0.000000 20 C 4.756508 3.669053 4.335104 3.673197 0.000000 21 N 5.570781 4.449164 3.228878 2.898550 1.164369 22 C 4.898861 3.956666 4.538078 1.394459 3.783297 23 H 4.580421 3.432100 5.874835 5.212760 2.378141 24 H 6.597263 5.436228 7.101253 6.724188 5.197445 25 H 8.234493 7.206837 8.329969 8.625788 6.376184 26 H 9.284794 8.215613 7.728301 8.824243 6.264657 27 H 8.970870 7.797782 5.586627 7.230700 4.929962 28 H 7.493568 6.195288 3.491019 4.796538 3.261631 29 H 3.864679 3.394642 7.632545 6.669460 3.384298 30 H 3.393754 3.868927 9.610118 8.108475 5.285119 31 H 2.148658 3.387833 10.159982 7.946519 6.142659 32 H 1.083667 2.142010 8.946943 6.271995 5.575470 33 H 2.156757 1.082997 6.786815 4.269333 3.828417 34 H 8.743954 7.627756 1.095085 3.464176 4.671640 35 H 9.097681 7.856209 1.094150 3.514920 5.251907 36 H 8.815921 7.573919 1.095594 4.086122 4.393904 37 H 4.088382 3.213639 4.867299 2.079003 3.110422 38 H 4.668313 3.648625 5.052454 2.072145 4.113869 39 H 5.324110 4.601849 5.179181 2.044316 4.742395 21 22 23 24 25 21 N 0.000000 22 C 3.386879 0.000000 23 H 3.296971 5.104894 0.000000 24 H 5.706704 6.736280 3.182042 0.000000 25 H 6.965029 8.786114 4.296597 2.475739 0.000000 26 H 6.686665 9.269341 4.830655 4.286372 2.475840 27 H 5.008030 7.936089 4.467677 4.953862 4.290387 28 H 3.016193 5.574359 3.410208 4.292929 4.959682 29 H 4.547422 6.255884 2.405593 5.107244 5.676360 30 H 6.394827 7.358254 4.715563 7.136880 7.775041 31 H 7.082653 6.861859 5.883947 8.047150 9.268171 32 H 6.265360 5.007509 5.531815 7.335183 9.120561 33 H 4.373238 3.198123 3.749679 5.356969 7.389205 34 H 3.517295 4.779278 6.514128 8.048770 9.230212 35 H 4.174365 4.896572 6.601268 7.428192 8.753962 36 H 3.401300 5.357950 5.730647 6.864525 7.794331 37 H 2.951661 1.100983 4.559813 6.635403 8.544038 38 H 3.895062 1.100129 4.912326 6.115259 8.325847 39 H 4.309417 1.095952 6.149553 7.771070 9.864352 26 27 28 29 30 26 H 0.000000 27 H 2.474108 0.000000 28 H 4.293857 2.484620 0.000000 29 H 6.088296 5.989540 5.454908 0.000000 30 H 8.394137 8.430846 7.847162 2.475870 0.000000 31 H 10.226640 10.113593 9.006656 4.284923 2.475171 32 H 10.264608 9.915978 8.300029 4.948329 4.289029 33 H 8.464987 7.934048 6.082226 4.277685 4.951732 34 H 8.503908 6.256139 4.318995 8.028453 9.865254 35 H 8.258472 6.198734 4.110596 8.504997 10.492757 36 H 6.938316 4.689201 2.883489 7.520698 9.648630 37 H 8.972033 7.692586 5.488758 5.378194 6.359828 38 H 9.080882 7.989354 5.640985 6.219994 7.341124 39 H 10.362175 8.983296 6.608690 7.124826 7.980748 31 32 33 34 35 31 H 0.000000 32 H 2.475983 0.000000 33 H 4.293394 2.486428 0.000000 34 H 10.374348 9.225227 7.239704 0.000000 35 H 10.926790 9.538835 7.302910 1.761584 0.000000 36 H 10.453166 9.431514 7.244685 1.762287 1.763290 37 H 5.938718 4.314315 2.692892 5.038342 5.429018 38 H 6.760888 4.731831 2.700734 5.483197 5.299069 39 H 7.208970 5.231987 3.829368 5.262412 5.445801 36 37 38 39 36 H 0.000000 37 H 5.561628 0.000000 38 H 5.802063 1.772412 0.000000 39 H 6.100216 1.774776 1.773771 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2835445 0.2179677 0.1458204 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2056.0288107448 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2055.9977452195 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.44822429 A.U. after 11 cycles Convg = 0.6584D-08 -V/T = 2.0027 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14302614D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000243698 -0.000277516 0.000264049 2 16 0.003146542 -0.001245359 -0.000523522 3 7 -0.001106497 0.001286904 -0.000394724 4 6 -0.002294635 -0.005353185 -0.007833780 5 6 -0.000430490 -0.001309900 -0.002360022 6 13 -0.001358708 0.000988928 0.002059863 7 8 -0.001137046 -0.000073609 -0.001989586 8 6 0.000128438 -0.000190351 -0.000100457 9 6 0.000098599 -0.000108823 -0.000043618 10 6 0.000058885 0.000075688 -0.000023768 11 6 -0.000029284 0.000069082 0.000021426 12 6 -0.000334863 0.000027178 0.000241935 13 6 0.000208561 -0.000322904 -0.000834604 14 6 0.000300057 0.000218096 0.000218945 15 6 0.000034608 0.000062786 0.000321462 16 6 -0.000540046 0.000390672 0.000226267 17 6 -0.000804500 -0.000093347 -0.000825000 18 6 0.000455065 0.000145909 -0.000806150 19 8 0.000568980 0.000552535 -0.001489255 20 6 0.001226151 0.003246520 0.014615413 21 7 0.001954948 0.001768015 -0.000691818 22 6 0.000112683 0.000002602 0.000155422 23 1 -0.000029659 0.000055088 -0.000235536 24 1 0.000037443 -0.000014709 -0.000024227 25 1 0.000020845 -0.000011570 -0.000001697 26 1 0.000010444 0.000010560 0.000000354 27 1 -0.000008006 0.000006204 0.000004146 28 1 -0.000083948 -0.000000784 0.000042875 29 1 0.000054696 -0.000004484 -0.000093372 30 1 0.000044499 0.000062689 0.000071145 31 1 0.000007198 0.000000436 0.000063323 32 1 -0.000072493 0.000057156 0.000078175 33 1 -0.000098103 -0.000010211 -0.000091794 34 1 0.000027843 -0.000007147 -0.000048377 35 1 0.000068372 0.000026738 -0.000028115 36 1 0.000008256 -0.000001942 -0.000050489 37 1 0.000089314 -0.000049376 0.000037746 38 1 -0.000049168 0.000038514 -0.000008675 39 1 -0.000041281 -0.000017083 0.000076039 ------------------------------------------------------------------- Cartesian Forces: Max 0.014615413 RMS 0.001779045 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.878409 -1.399047 -0.623521 2 16 0 1.129220 -0.008313 -1.490554 3 7 0 -0.487136 -0.056322 -1.123487 4 6 0 -0.962450 -0.740336 -0.121966 5 6 0 -2.420690 -0.776108 0.089260 6 13 0 1.292767 2.565759 0.429368 7 8 0 1.757011 1.204049 -0.767656 8 6 0 1.704262 -2.656567 -1.191453 9 6 0 2.240112 -3.764791 -0.550889 10 6 0 2.943908 -3.605119 0.638204 11 6 0 3.116816 -2.340490 1.188136 12 6 0 2.582581 -1.223203 0.557877 13 6 0 -2.960909 -1.676023 1.006228 14 6 0 -4.336266 -1.772587 1.155474 15 6 0 -5.173252 -0.962877 0.395038 16 6 0 -4.634053 -0.052663 -0.507823 17 6 0 -3.259904 0.042927 -0.661971 18 6 0 2.937510 3.244600 1.206363 19 8 0 0.140010 3.618275 -0.287340 20 6 0 -0.404512 0.511059 1.594416 21 7 0 0.289104 1.445265 1.625434 22 6 0 -1.164051 3.398251 -0.729540 23 1 0 -0.386678 -1.526541 0.367283 24 1 0 1.156763 -2.770502 -2.121579 25 1 0 2.112487 -4.750134 -0.982721 26 1 0 3.364914 -4.471544 1.134728 27 1 0 3.667248 -2.219414 2.113339 28 1 0 2.709840 -0.231086 0.971720 29 1 0 -2.300396 -2.292546 1.607065 30 1 0 -4.755975 -2.476503 1.864461 31 1 0 -6.248503 -1.039933 0.509819 32 1 0 -5.287289 0.580555 -1.096597 33 1 0 -2.820605 0.737820 -1.366971 34 1 0 2.716397 3.963072 2.002675 35 1 0 3.568473 3.757970 0.474580 36 1 0 3.540190 2.445269 1.651523 37 1 0 -1.754267 2.806814 -0.012597 38 1 0 -1.184625 2.862278 -1.690048 39 1 0 -1.674113 4.357828 -0.871498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.801991 0.000000 3 N 2.765625 1.658207 0.000000 4 C 2.959044 2.604607 1.302629 0.000000 5 C 4.402086 3.960705 2.393215 1.473893 0.000000 6 Al 4.143820 3.215384 3.529125 4.039832 5.007346 7 O 2.609908 1.544838 2.598335 3.404852 4.701969 8 C 1.390766 2.726422 3.401194 3.453563 4.710794 9 C 2.394337 4.028421 4.638803 4.425801 5.573608 10 C 2.755719 4.556502 5.241143 4.903516 6.089627 11 C 2.387900 4.070008 4.852783 4.573541 5.858225 12 C 1.386535 2.790033 3.689412 3.641785 5.045020 13 C 5.113883 5.073888 3.643991 2.478341 1.393741 14 C 6.475071 6.323423 4.791141 3.752337 2.408156 15 C 7.138181 6.647391 5.008736 4.248254 2.775784 16 C 6.651188 5.846627 4.192371 3.755323 2.403925 17 C 5.336949 4.466944 2.812665 2.486644 1.392639 18 C 5.102316 4.596164 5.296460 5.731829 6.791489 19 O 5.320580 3.946949 3.820356 4.498917 5.099962 20 C 3.712072 3.484125 2.777723 2.196190 2.826175 21 N 3.959015 3.539501 3.227054 3.065395 3.825874 22 C 5.681714 4.176472 3.542242 4.187802 4.435633 23 H 2.475594 2.838049 2.096194 1.090411 2.185784 24 H 2.155420 2.833484 3.326464 3.551209 4.654416 25 H 3.378402 4.869247 5.367469 5.125877 6.123048 26 H 3.839449 5.640112 6.279491 5.850408 6.944240 27 H 3.370957 4.931389 5.693410 5.349614 6.575943 28 H 2.144808 2.934413 3.826368 3.865385 5.234322 29 H 4.820401 5.155117 3.967936 2.681232 2.148903 30 H 7.167009 7.209966 5.745267 4.620715 3.390610 31 H 8.213411 7.713400 6.068651 5.332098 3.859874 32 H 7.449151 6.455506 4.842293 4.625893 3.385879 33 H 5.215328 4.021580 2.476897 2.680992 2.138344 34 H 6.029216 5.522108 6.015899 6.337986 7.246423 35 H 5.536873 4.898632 5.792289 6.412479 7.521729 36 H 4.766142 4.658915 5.493450 5.793713 6.953418 37 H 5.590960 4.292295 3.322235 3.636098 3.645795 38 H 5.355236 3.692421 3.053803 3.935362 4.234578 39 H 6.769307 5.225428 4.577896 5.201878 5.276148 6 7 8 9 10 6 Al 0.000000 7 O 1.871536 0.000000 8 C 5.483527 3.884165 0.000000 9 C 6.475665 4.996974 1.387667 0.000000 10 C 6.391370 5.149103 2.405019 1.390959 0.000000 11 C 5.289061 4.270591 2.785257 2.412769 1.389823 12 C 4.004544 2.886201 2.426135 2.793979 2.410505 13 C 6.034836 5.805192 5.249295 5.817061 6.222838 14 C 7.143843 7.048888 6.540449 7.080206 7.525070 15 C 7.366264 7.353636 7.258494 7.981445 8.539839 16 C 6.546882 6.518631 6.886357 7.812548 8.447415 17 C 5.318131 5.150612 5.675435 6.690383 7.313410 18 C 1.941579 3.074765 6.488004 7.259881 6.873245 19 O 1.717646 2.945146 6.529773 7.680466 7.803582 20 C 2.908589 3.275944 4.716126 5.466193 5.391584 21 N 1.921828 2.817769 5.173253 5.973902 5.790422 22 C 2.841138 3.653571 6.715757 7.932806 8.233665 23 H 4.423948 3.652343 2.842296 3.571111 3.935313 24 H 5.916207 4.241515 1.085297 2.151586 3.392178 25 H 7.495880 5.968660 2.143185 1.083359 2.151678 26 H 7.369868 6.198126 3.385709 2.146156 1.083732 27 H 5.601054 4.865104 3.868600 3.394558 2.149284 28 H 3.181916 2.448045 3.401978 3.876345 3.398546 29 H 6.156372 5.859012 4.899132 5.238367 5.492200 30 H 8.004448 7.930542 7.148825 7.512579 7.878177 31 H 8.359321 8.411638 8.291822 8.978115 9.544479 32 H 7.040365 7.079485 7.705176 8.708708 9.395850 33 H 4.846445 4.640163 5.659248 6.822782 7.490757 34 H 2.540571 4.025838 7.419332 8.152755 7.693572 35 H 2.569484 3.368540 6.884564 7.707663 7.391341 36 H 2.561072 3.251581 6.122244 6.716076 6.163568 37 H 3.088342 3.932944 6.572644 7.709139 7.975542 38 H 3.273732 3.500537 6.249153 7.546162 8.018277 39 H 3.702181 4.661515 7.792145 9.022245 9.328121 11 12 13 14 15 11 C 0.000000 12 C 1.389592 0.000000 13 C 6.116646 5.579996 0.000000 14 C 7.474759 6.966305 1.386797 0.000000 15 C 8.441093 7.761909 2.403454 1.390841 0.000000 16 C 8.257506 7.388213 2.779759 2.411094 1.390821 17 C 7.054511 6.101290 2.413933 2.785274 2.406202 18 C 5.587998 4.528551 7.684006 8.836435 9.173090 19 O 6.822410 5.488210 6.270455 7.154031 7.048641 20 C 4.549302 3.606218 3.415327 4.567975 5.133407 21 N 4.745432 3.677015 4.548455 5.654156 6.095109 22 C 7.411913 6.087079 5.655957 6.352463 6.029743 23 H 3.689280 2.990793 2.656551 4.034976 4.819727 24 H 3.870520 3.406842 5.285479 6.473661 7.047691 25 H 3.395244 3.877328 6.256630 7.417822 8.326074 26 H 2.146111 3.390652 6.917188 8.160453 9.260570 27 H 1.083345 2.142056 6.741917 8.073005 9.093178 28 H 2.159178 1.082477 5.852045 7.215095 7.937960 29 H 5.433598 5.107618 1.085072 2.149200 3.389738 30 H 7.902959 7.558594 2.144666 1.083658 2.150439 31 H 9.479492 8.833117 3.385160 2.147162 1.084103 32 H 9.185940 8.241704 3.863426 3.393161 2.149456 33 H 7.159436 6.061771 3.387978 3.868087 3.395878 34 H 6.368571 5.385424 8.063753 9.129928 9.439069 35 H 6.156653 5.078484 8.511390 9.671380 9.935315 36 H 4.826745 3.945981 7.724361 8.948460 9.440248 37 H 7.187764 5.947666 4.752875 5.385352 5.105506 38 H 7.338606 5.994678 5.569675 6.285843 5.906652 39 H 8.488967 7.163133 6.448958 6.984101 6.492918 16 17 18 19 20 16 C 0.000000 17 C 1.386069 0.000000 18 C 8.434391 7.221449 0.000000 19 O 6.026283 4.948018 3.193241 0.000000 20 C 4.756701 3.669290 4.334968 3.673187 0.000000 21 N 5.570642 4.449070 3.229131 2.898777 1.163961 22 C 4.898865 3.956686 4.538077 1.394464 3.783325 23 H 4.580210 3.431911 5.875209 5.212971 2.378653 24 H 6.597303 5.436247 7.101247 6.724186 5.197580 25 H 8.234535 7.206864 8.329977 8.625803 6.376289 26 H 9.284825 8.215643 7.728304 8.824253 6.264680 27 H 8.970893 7.797818 5.586642 7.230718 4.929909 28 H 7.493574 6.195310 3.491030 4.796544 3.261552 29 H 3.864684 3.394644 7.632576 6.669494 3.384484 30 H 3.393758 3.868929 9.610091 8.108467 5.285232 31 H 2.148661 3.387832 10.159983 7.946538 6.142813 32 H 1.083668 2.142017 8.946960 6.272018 5.575651 33 H 2.156755 1.082998 6.786891 4.269411 3.828673 34 H 8.744018 7.627847 1.095082 3.464220 4.671525 35 H 9.097664 7.856209 1.094152 3.514882 5.251769 36 H 8.815934 7.573954 1.095591 4.086117 4.393758 37 H 4.088401 3.213674 4.867268 2.079000 3.110437 38 H 4.668308 3.648626 5.052462 2.072144 4.113942 39 H 5.324090 4.601848 5.179175 2.044315 4.742389 21 22 23 24 25 21 N 0.000000 22 C 3.386993 0.000000 23 H 3.297159 5.104988 0.000000 24 H 5.706630 6.736279 3.181836 0.000000 25 H 6.964924 8.786124 4.296497 2.475752 0.000000 26 H 6.686556 9.269341 4.830783 4.286375 2.475839 27 H 5.007972 7.936093 4.468010 4.953864 4.290386 28 H 3.016200 5.574353 3.410568 4.292921 4.959683 29 H 4.547205 6.255890 2.405439 5.107169 5.676289 30 H 6.394546 7.358226 4.715371 7.136905 7.775063 31 H 7.082451 6.861861 5.883714 8.047179 9.268194 32 H 6.265248 5.007517 5.531616 7.335255 9.120630 33 H 4.373243 3.198184 3.749528 5.356977 7.389227 34 H 3.517587 4.779321 6.514556 8.048785 9.230236 35 H 4.174606 4.896539 6.601575 7.428144 8.753939 36 H 3.401507 5.357940 5.731042 6.864494 7.794319 37 H 2.951665 1.100981 4.559887 6.635386 8.544026 38 H 3.895155 1.100120 4.912338 6.115270 8.325868 39 H 4.309515 1.095949 6.149623 7.771078 9.864364 26 27 28 29 30 26 H 0.000000 27 H 2.474101 0.000000 28 H 4.293853 2.484627 0.000000 29 H 6.088257 5.989528 5.454882 0.000000 30 H 8.394138 8.430821 7.847119 2.475876 0.000000 31 H 10.226645 10.113584 9.006636 4.284920 2.475162 32 H 10.264655 9.916010 8.300046 4.948335 4.289028 33 H 8.465023 7.934105 6.082275 4.277688 4.951735 34 H 8.503919 6.256156 4.319013 8.028541 9.865272 35 H 8.258458 6.198742 4.110592 8.504992 10.492706 36 H 6.938307 4.689210 2.883486 7.520726 9.648603 37 H 8.972004 7.692555 5.488713 5.378199 6.359798 38 H 9.080893 7.989370 5.640990 6.219977 7.341094 39 H 10.362169 8.983291 6.608679 7.124814 7.980691 31 32 33 34 35 31 H 0.000000 32 H 2.475982 0.000000 33 H 4.293394 2.486436 0.000000 34 H 10.374397 9.225286 7.239831 0.000000 35 H 10.926763 9.538820 7.302940 1.761583 0.000000 36 H 10.453164 9.431527 7.244750 1.762290 1.763285 37 H 5.938732 4.314340 2.692980 5.038362 5.428960 38 H 6.760882 4.731839 2.700766 5.483241 5.299040 39 H 7.208946 5.231969 3.829412 5.262441 5.445776 36 37 38 39 36 H 0.000000 37 H 5.561590 0.000000 38 H 5.802057 1.772403 0.000000 39 H 6.100202 1.774762 1.773779 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2835423 0.2179664 0.1458203 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2056.0236499734 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2055.9925844540 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.44822510 A.U. after 8 cycles Convg = 0.4746D-08 -V/T = 2.0027 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14305896D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000245374 -0.000279067 0.000262499 2 16 0.003162155 -0.001223444 -0.000526728 3 7 -0.001168575 0.001210545 -0.000243858 4 6 -0.002339056 -0.005230024 -0.008028989 5 6 -0.000401472 -0.001271658 -0.002334310 6 13 -0.001372672 0.000952341 0.002075966 7 8 -0.001142288 -0.000085119 -0.001980955 8 6 0.000128594 -0.000185364 -0.000099605 9 6 0.000099876 -0.000109931 -0.000041778 10 6 0.000059177 0.000074223 -0.000023544 11 6 -0.000030040 0.000067449 0.000021974 12 6 -0.000332771 0.000029388 0.000241560 13 6 0.000199635 -0.000332398 -0.000835713 14 6 0.000305364 0.000213017 0.000217609 15 6 0.000031420 0.000066931 0.000322841 16 6 -0.000539957 0.000386546 0.000224615 17 6 -0.000802379 -0.000097023 -0.000829828 18 6 0.000452376 0.000145596 -0.000804186 19 8 0.000565574 0.000550395 -0.001482097 20 6 0.000684194 0.002491002 0.014539461 21 7 0.002515715 0.002523721 -0.000703928 22 6 0.000110127 0.000002674 0.000161339 23 1 0.000046204 0.000012070 -0.000161658 24 1 0.000037014 -0.000015394 -0.000024371 25 1 0.000020743 -0.000010590 -0.000001658 26 1 0.000010410 0.000010240 0.000000185 27 1 -0.000008232 0.000006488 0.000003911 28 1 -0.000083876 -0.000001154 0.000042976 29 1 0.000053251 -0.000000903 -0.000089762 30 1 0.000043393 0.000061307 0.000070473 31 1 0.000006603 0.000001914 0.000063878 32 1 -0.000071250 0.000055957 0.000077257 33 1 -0.000096624 -0.000008796 -0.000088124 34 1 0.000027815 -0.000006507 -0.000047209 35 1 0.000066958 0.000025953 -0.000027873 36 1 0.000008943 -0.000002755 -0.000049482 37 1 0.000088609 -0.000049969 0.000037337 38 1 -0.000048458 0.000038028 -0.000012023 39 1 -0.000041125 -0.000015689 0.000073795 ------------------------------------------------------------------- Cartesian Forces: Max 0.014539461 RMS 0.001778544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000192 Magnitude of corrector gradient = 0.0192256326 Magnitude of analytic gradient = 0.0192378995 Magnitude of difference = 0.0001548416 Angle between gradients (degrees)= 0.4599 Pt 48 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17243 NET REACTION COORDINATE UP TO THIS POINT = 1.20659 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.878064 -1.399436 -0.623152 2 16 0 1.130880 -0.008947 -1.490834 3 7 0 -0.488542 -0.054889 -1.123727 4 6 0 -0.965692 -0.747621 -0.133155 5 6 0 -2.421234 -0.777863 0.085996 6 13 0 1.291917 2.566353 0.430649 7 8 0 1.755817 1.203962 -0.769737 8 6 0 1.704443 -2.656822 -1.191590 9 6 0 2.240255 -3.764944 -0.550948 10 6 0 2.943992 -3.605018 0.638171 11 6 0 3.116770 -2.340400 1.188171 12 6 0 2.582112 -1.223163 0.558219 13 6 0 -2.960630 -1.676501 1.005035 14 6 0 -4.335835 -1.772291 1.155774 15 6 0 -5.173211 -0.962772 0.395500 16 6 0 -4.634813 -0.052124 -0.507508 17 6 0 -3.261028 0.042780 -0.663147 18 6 0 2.938141 3.244806 1.205239 19 8 0 0.140604 3.618857 -0.288898 20 6 0 -0.403648 0.514382 1.614751 21 7 0 0.292167 1.448331 1.624561 22 6 0 -1.163897 3.398256 -0.729313 23 1 0 -0.386025 -1.525703 0.364579 24 1 0 1.157379 -2.770763 -2.121984 25 1 0 2.112836 -4.750311 -0.982755 26 1 0 3.365093 -4.471375 1.134727 27 1 0 3.667109 -2.219306 2.113407 28 1 0 2.708441 -0.231102 0.972444 29 1 0 -2.299503 -2.292549 1.605558 30 1 0 -4.755242 -2.475486 1.865632 31 1 0 -6.248397 -1.039876 0.510918 32 1 0 -5.288498 0.581497 -1.095313 33 1 0 -2.822228 0.737693 -1.368445 34 1 0 2.716887 3.962963 2.001869 35 1 0 3.569593 3.758406 0.474083 36 1 0 3.540346 2.445227 1.650677 37 1 0 -1.752789 2.805987 -0.011958 38 1 0 -1.185437 2.862908 -1.690246 39 1 0 -1.674797 4.357570 -0.870289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.801281 0.000000 3 N 2.767527 1.661146 0.000000 4 C 2.958362 2.604715 1.299531 0.000000 5 C 4.401500 3.961709 2.391949 1.472259 0.000000 6 Al 4.145062 3.217172 3.529452 4.049333 5.008998 7 O 2.610385 1.543268 2.597530 3.408889 4.701879 8 C 1.390787 2.725759 3.403504 3.448906 4.709981 9 C 2.394165 4.027606 4.641004 4.422316 5.572955 10 C 2.755310 4.555411 5.243090 4.903599 6.089610 11 C 2.387613 4.068968 4.854555 4.577045 5.858822 12 C 1.386504 2.789089 3.690898 3.645689 5.045271 13 C 5.112799 5.074500 3.643140 2.477514 1.393962 14 C 6.474268 6.324468 4.790329 3.750887 2.408113 15 C 7.137843 6.649030 5.007836 4.246056 2.775493 16 C 6.651781 5.849103 4.191813 3.753173 2.403929 17 C 5.337776 4.469518 2.812179 2.484792 1.392812 18 C 5.102525 4.595858 5.296625 5.742011 6.793930 19 O 5.321067 3.947944 3.819578 4.507137 5.102422 20 C 3.725201 3.503328 2.798311 2.227941 2.842120 21 N 3.959426 3.540167 3.228353 3.081230 3.832189 22 C 5.681782 4.177912 3.540604 4.193207 4.436846 23 H 2.473389 2.836213 2.094960 1.090488 2.186081 24 H 2.155556 2.833139 3.328895 3.543440 4.653310 25 H 3.378284 4.868565 5.369733 5.120613 6.122121 26 H 3.839037 5.639020 6.281438 5.850603 6.944310 27 H 3.370702 4.930386 5.695014 5.354974 6.576936 28 H 2.144867 2.933562 3.826968 3.871484 5.234339 29 H 4.818389 5.154611 3.966825 2.681227 2.148990 30 H 7.166078 7.210833 5.744587 4.619671 3.390666 31 H 8.213085 7.715150 6.067799 5.329842 3.859583 32 H 7.450278 6.458597 4.842042 4.623739 3.385935 33 H 5.216850 4.024862 2.476725 2.679334 2.138482 34 H 6.029070 5.521817 6.015585 6.348962 7.248882 35 H 5.537917 4.899099 5.793331 6.421980 7.524518 36 H 4.766017 4.658068 5.493619 5.803509 6.955357 37 H 5.589475 4.292607 3.319482 3.641750 3.646971 38 H 5.356426 3.694948 3.052891 3.938114 4.235262 39 H 6.769565 5.227176 4.576158 5.206647 5.276772 6 7 8 9 10 6 Al 0.000000 7 O 1.874097 0.000000 8 C 5.484833 3.884103 0.000000 9 C 6.476743 4.997257 1.387606 0.000000 10 C 6.392045 5.149782 2.404909 1.390981 0.000000 11 C 5.289626 4.271779 2.785329 2.412911 1.389824 12 C 4.005161 2.887416 2.426420 2.794238 2.410514 13 C 6.034558 5.804460 5.248723 5.816517 6.222405 14 C 7.142915 7.047972 6.540449 7.080150 7.524805 15 C 7.365721 7.352819 7.258842 7.981692 8.539868 16 C 6.546960 6.518180 6.887567 7.813672 8.448309 17 C 5.319221 5.150576 5.676531 6.691447 7.314515 18 C 1.941737 3.076275 6.488144 7.260016 6.873259 19 O 1.717858 2.944799 6.530283 7.680998 7.804026 20 C 2.913353 3.290076 4.730342 5.476597 5.397209 21 N 1.917002 2.816851 5.174699 5.975460 5.791500 22 C 2.840528 3.652573 6.716029 7.932938 8.233506 23 H 4.423209 3.650374 2.840976 3.570677 3.935405 24 H 5.917671 4.240888 1.085308 2.151551 3.392112 25 H 7.497012 5.968770 2.143151 1.083347 2.151725 26 H 7.370441 6.198887 3.385574 2.146114 1.083729 27 H 5.601406 4.866655 3.868655 3.394657 2.149283 28 H 3.182112 2.449917 3.402231 3.876591 3.398607 29 H 6.155294 5.857751 4.897787 5.237162 5.491143 30 H 8.002965 7.929527 7.148917 7.512625 7.877862 31 H 8.358688 8.410846 8.292207 8.978349 9.544431 32 H 7.040602 7.079254 7.706958 8.710339 9.397115 33 H 4.848394 4.640513 5.660809 6.824279 7.492326 34 H 2.539644 4.027101 7.419217 8.152583 7.693217 35 H 2.571125 3.370765 6.885377 7.708348 7.391774 36 H 2.560972 3.253258 6.122086 6.715923 6.163301 37 H 3.086027 3.930780 6.571626 7.707921 7.973920 38 H 3.274664 3.500059 6.250398 7.547303 8.019213 39 H 3.701661 4.660951 7.792573 9.022463 9.327994 11 12 13 14 15 11 C 0.000000 12 C 1.389574 0.000000 13 C 6.116297 5.579171 0.000000 14 C 7.474298 6.965387 1.386755 0.000000 15 C 8.440970 7.761400 2.403426 1.390875 0.000000 16 C 8.258243 7.388580 2.780158 2.411404 1.390891 17 C 7.055723 6.102183 2.414332 2.785349 2.405892 18 C 5.588087 4.528592 7.684715 8.836540 9.173518 19 O 6.822906 5.488510 6.271582 7.154723 7.049564 20 C 4.552482 3.612491 3.421970 4.571830 5.139775 21 N 4.745872 3.676658 4.552920 5.657789 6.098719 22 C 7.411682 6.086694 5.655915 6.352110 6.029790 23 H 3.689391 2.989794 2.657351 4.035814 4.820270 24 H 3.870601 3.407112 5.285230 6.474260 7.048612 25 H 3.395361 3.877576 6.256171 7.418037 8.326555 26 H 2.146061 3.390619 6.916856 8.160257 9.260636 27 H 1.083328 2.141992 6.741665 8.072423 9.092929 28 H 2.159261 1.082463 5.850521 7.213231 7.936538 29 H 5.432543 5.105945 1.085003 2.149331 3.389800 30 H 7.902264 7.557407 2.144676 1.083644 2.150416 31 H 9.479261 8.832538 3.385093 2.147128 1.084108 32 H 9.186964 8.242419 3.863805 3.393416 2.149554 33 H 7.161190 6.063324 3.388347 3.868166 3.395616 34 H 6.368233 5.384998 8.064207 9.129617 9.439117 35 H 6.157143 5.079196 8.512575 9.672079 9.936414 36 H 4.826547 3.945728 7.724519 8.947996 9.440128 37 H 7.185973 5.945631 4.752458 5.384826 5.105766 38 H 7.339529 5.995499 5.569747 6.285690 5.906649 39 H 8.488767 7.162855 6.448273 6.982925 6.492084 16 17 18 19 20 16 C 0.000000 17 C 1.385827 0.000000 18 C 8.435217 7.223125 0.000000 19 O 6.027313 4.949695 3.193521 0.000000 20 C 4.767355 3.684542 4.334798 3.682100 0.000000 21 N 5.574246 4.453580 3.225574 2.897496 1.164696 22 C 4.899140 3.957468 4.537925 1.394401 3.793329 23 H 4.580848 3.432492 5.874908 5.212569 2.392737 24 H 6.599016 5.437513 7.101309 6.724677 5.214612 25 H 8.235872 7.207932 8.330087 8.626362 6.387232 26 H 9.285753 8.216777 7.728306 8.824732 6.268302 27 H 8.971499 7.799062 5.586832 7.231284 4.928770 28 H 7.493041 6.195540 3.491259 4.796557 3.263955 29 H 3.865000 3.394895 7.632528 6.669919 3.387213 30 H 3.393962 3.868987 9.609682 8.108780 5.285699 31 H 2.148604 3.387469 10.160367 7.947504 6.147784 32 H 1.083649 2.141873 8.947813 6.273038 5.586655 33 H 2.156499 1.083002 6.789059 4.271405 3.846929 34 H 8.744449 7.629260 1.095136 3.464572 4.666938 35 H 9.099228 7.858533 1.094123 3.515620 5.254661 36 H 8.816335 7.575237 1.095624 4.086271 4.391417 37 H 4.089062 3.214676 4.866103 2.079036 3.117341 38 H 4.668455 3.649127 5.053077 2.072105 4.129137 39 H 5.323411 4.601787 5.179311 2.044356 4.749878 21 22 23 24 25 21 N 0.000000 22 C 3.385713 0.000000 23 H 3.300361 5.103632 0.000000 24 H 5.708410 6.736813 3.180450 0.000000 25 H 6.966785 8.786374 4.296244 2.475753 0.000000 26 H 6.687730 9.269169 4.831252 4.286286 2.475820 27 H 5.008070 7.935786 4.468488 4.953927 4.290451 28 H 3.013989 5.573439 3.408990 4.293152 4.959919 29 H 4.550967 6.255117 2.406134 5.106202 5.675271 30 H 6.397718 7.357468 4.716493 7.137742 7.775515 31 H 7.085926 6.862020 5.884288 8.048208 9.268689 32 H 6.268408 5.008035 5.532253 7.337645 9.122533 33 H 4.377505 3.199554 3.749856 5.358578 7.390657 34 H 3.513545 4.778989 6.514157 8.048683 9.230060 35 H 4.171518 4.897326 6.601569 7.428889 8.754587 36 H 3.397816 5.357474 5.730509 6.864259 7.794134 37 H 2.950131 1.100988 4.557781 6.634864 8.543017 38 H 3.895162 1.100206 4.911341 6.116652 8.327080 39 H 4.307772 1.095982 6.148067 7.771813 9.864700 26 27 28 29 30 26 H 0.000000 27 H 2.474034 0.000000 28 H 4.293884 2.484713 0.000000 29 H 6.087414 5.988635 5.452513 0.000000 30 H 8.393904 8.429888 7.844845 2.476238 0.000000 31 H 10.226607 10.113174 9.005113 4.284995 2.475023 32 H 10.265926 9.916819 8.299817 4.948629 4.289137 33 H 8.466593 7.935909 6.083307 4.277885 4.951799 34 H 8.503539 6.255863 4.318561 8.028242 9.864324 35 H 8.258788 6.199189 4.111706 8.505327 10.492888 36 H 6.938034 4.689143 2.883541 7.520134 9.647611 37 H 8.970373 7.690647 5.485939 5.376832 6.358775 38 H 9.081823 7.990237 5.641374 6.219502 7.340723 39 H 10.361990 8.982968 6.607900 7.123493 7.979038 31 32 33 34 35 31 H 0.000000 32 H 2.475931 0.000000 33 H 4.293063 2.486259 0.000000 34 H 10.374374 9.225673 7.241767 0.000000 35 H 10.927845 9.540521 7.305820 1.761556 0.000000 36 H 10.452965 9.431991 7.246594 1.762085 1.763425 37 H 5.939238 4.315466 2.694735 5.037073 5.428728 38 H 6.760947 4.732218 2.701699 5.483609 5.300618 39 H 7.208187 5.231462 3.829917 5.262309 5.447014 36 37 38 39 36 H 0.000000 37 H 5.559837 0.000000 38 H 5.802522 1.772506 0.000000 39 H 6.100004 1.774887 1.773645 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833235 0.2178603 0.1457873 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2055.4094956090 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2055.3784365603 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.44918219 A.U. after 11 cycles Convg = 0.6168D-08 -V/T = 2.0027 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14170013D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000259949 -0.000287455 0.000288831 2 16 0.003200328 -0.001314113 -0.000599210 3 7 -0.001066762 0.001333862 -0.000538233 4 6 -0.002292383 -0.005313444 -0.007884692 5 6 -0.000474446 -0.001416908 -0.002567331 6 13 -0.001395478 0.001082312 0.002052657 7 8 -0.001156514 0.000000243 -0.002076705 8 6 0.000139701 -0.000200678 -0.000096164 9 6 0.000112416 -0.000117000 -0.000041915 10 6 0.000068594 0.000075293 -0.000018631 11 6 -0.000039776 0.000066374 0.000039147 12 6 -0.000374364 0.000018237 0.000274046 13 6 0.000226064 -0.000366819 -0.000955409 14 6 0.000326892 0.000244641 0.000237968 15 6 0.000031243 0.000088051 0.000379773 16 6 -0.000592623 0.000421372 0.000253929 17 6 -0.000869565 -0.000124061 -0.000923422 18 6 0.000478012 0.000162007 -0.000860010 19 8 0.000615164 0.000598240 -0.001598823 20 6 0.001351933 0.003369243 0.015389167 21 7 0.001868260 0.001560374 -0.000675006 22 6 0.000116367 0.000003641 0.000162806 23 1 -0.000039983 0.000028533 -0.000262031 24 1 0.000040082 -0.000014604 -0.000024943 25 1 0.000023655 -0.000012260 -0.000001893 26 1 0.000012719 0.000010915 0.000000353 27 1 -0.000008041 0.000005616 0.000005839 28 1 -0.000088030 -0.000000261 0.000046482 29 1 0.000058397 -0.000011656 -0.000108014 30 1 0.000049697 0.000068231 0.000077846 31 1 0.000007418 0.000003924 0.000074314 32 1 -0.000079618 0.000062466 0.000087053 33 1 -0.000105994 -0.000013592 -0.000102320 34 1 0.000038883 -0.000003996 -0.000052803 35 1 0.000066145 0.000024879 -0.000039130 36 1 0.000012145 -0.000001790 -0.000058687 37 1 0.000096041 -0.000051463 0.000041243 38 1 -0.000052650 0.000039641 -0.000007560 39 1 -0.000043981 -0.000017996 0.000081478 ------------------------------------------------------------------- Cartesian Forces: Max 0.015389167 RMS 0.001844760 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.878059 -1.399437 -0.623141 2 16 0 1.130865 -0.008961 -1.490848 3 7 0 -0.488487 -0.054862 -1.123853 4 6 0 -0.965643 -0.747524 -0.132987 5 6 0 -2.421260 -0.777922 0.085906 6 13 0 1.291922 2.566377 0.430625 7 8 0 1.755826 1.204002 -0.769746 8 6 0 1.704447 -2.656828 -1.191586 9 6 0 2.240260 -3.764948 -0.550945 10 6 0 2.943996 -3.605017 0.638176 11 6 0 3.116767 -2.340400 1.188181 12 6 0 2.582094 -1.223170 0.558234 13 6 0 -2.960622 -1.676516 1.004988 14 6 0 -4.335828 -1.772275 1.155787 15 6 0 -5.173211 -0.962764 0.395527 16 6 0 -4.634835 -0.052110 -0.507494 17 6 0 -3.261055 0.042769 -0.663186 18 6 0 2.938149 3.244813 1.205219 19 8 0 0.140618 3.618868 -0.288928 20 6 0 -0.403513 0.514499 1.614884 21 7 0 0.292019 1.448119 1.624658 22 6 0 -1.163897 3.398255 -0.729314 23 1 0 -0.386276 -1.525952 0.364209 24 1 0 1.157400 -2.770758 -2.121990 25 1 0 2.112855 -4.750319 -0.982752 26 1 0 3.365107 -4.471371 1.134730 27 1 0 3.667109 -2.219311 2.113417 28 1 0 2.708415 -0.231105 0.972460 29 1 0 -2.299477 -2.292608 1.605448 30 1 0 -4.755210 -2.475439 1.865688 31 1 0 -6.248393 -1.039865 0.510980 32 1 0 -5.288544 0.581537 -1.095246 33 1 0 -2.822279 0.737656 -1.368525 34 1 0 2.716958 3.962988 2.001844 35 1 0 3.569573 3.758389 0.474016 36 1 0 3.540367 2.445228 1.650622 37 1 0 -1.752744 2.805965 -0.011941 38 1 0 -1.185461 2.862918 -1.690241 39 1 0 -1.674820 4.357561 -0.870232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.801288 0.000000 3 N 2.767515 1.661052 0.000000 4 C 2.958358 2.604728 1.299721 0.000000 5 C 4.401497 3.961698 2.392059 1.472298 0.000000 6 Al 4.145077 3.217199 3.529469 4.049222 5.009081 7 O 2.610427 1.543322 2.597512 3.408857 4.701937 8 C 1.390792 2.725758 3.403495 3.448978 4.709961 9 C 2.394169 4.027607 4.641016 4.422369 5.572941 10 C 2.755309 4.555416 5.243119 4.903594 6.089618 11 C 2.387613 4.068982 4.854590 4.576987 5.858847 12 C 1.386500 2.789105 3.690912 3.645609 5.045284 13 C 5.112769 5.074466 3.643237 2.477490 1.393949 14 C 6.474255 6.324451 4.790438 3.750893 2.408101 15 C 7.137842 6.649025 5.007938 4.246091 2.775476 16 C 6.651801 5.849115 4.191910 3.753242 2.403922 17 C 5.337795 4.469526 2.812273 2.484872 1.392813 18 C 5.102524 4.595879 5.296628 5.741876 6.794007 19 O 5.321071 3.947955 3.819576 4.507051 5.102498 20 C 3.725249 3.503413 2.798585 2.227946 2.842434 21 N 3.959381 3.540215 3.228383 3.080889 3.832089 22 C 5.681779 4.177916 3.540601 4.193136 4.436891 23 H 2.473475 2.836233 2.094966 1.090330 2.185901 24 H 2.155555 2.833120 3.328861 3.543574 4.653279 25 H 3.378292 4.868567 5.369749 5.120704 6.122104 26 H 3.839036 5.639025 6.281476 5.850601 6.944324 27 H 3.370704 4.930407 5.695063 5.354893 6.576978 28 H 2.144862 2.933581 3.826980 3.871356 5.234363 29 H 4.818317 5.154546 3.966898 2.681148 2.148979 30 H 7.166053 7.210807 5.744692 4.619656 3.390651 31 H 8.213084 7.715149 6.067901 5.329879 3.859566 32 H 7.450325 6.458638 4.842145 4.623832 3.385937 33 H 5.216890 4.024891 2.476799 2.679442 2.138496 34 H 6.029088 5.521863 6.015644 6.348856 7.249023 35 H 5.537883 4.899073 5.793265 6.421829 7.524549 36 H 4.765996 4.658066 5.493617 5.803365 6.955432 37 H 5.589428 4.292572 3.319491 3.641629 3.647017 38 H 5.356447 3.694971 3.052868 3.938102 4.235282 39 H 6.769567 5.227193 4.576154 5.206568 5.276794 6 7 8 9 10 6 Al 0.000000 7 O 1.874077 0.000000 8 C 5.484853 3.884147 0.000000 9 C 6.476767 4.997300 1.387605 0.000000 10 C 6.392068 5.149821 2.404906 1.390982 0.000000 11 C 5.289652 4.271817 2.785330 2.412915 1.389824 12 C 4.005183 2.887457 2.426419 2.794238 2.410511 13 C 6.034581 5.804476 5.248696 5.816498 6.222394 14 C 7.142922 7.047989 6.540451 7.080156 7.524805 15 C 7.365733 7.352842 7.258854 7.981704 8.539873 16 C 6.546984 6.518216 6.887600 7.813705 8.448337 17 C 5.319269 5.150622 5.676551 6.691470 7.314543 18 C 1.941735 3.076245 6.488148 7.260021 6.873263 19 O 1.717846 2.944769 6.530292 7.681009 7.804036 20 C 2.913275 3.290079 4.730442 5.476679 5.397239 21 N 1.917296 2.817001 5.174627 5.975362 5.791400 22 C 2.840515 3.652555 6.716034 7.932942 8.233507 23 H 4.423564 3.650630 2.840862 3.570617 3.935516 24 H 5.917682 4.240919 1.085307 2.151553 3.392113 25 H 7.497040 5.968817 2.143155 1.083349 2.151725 26 H 7.370465 6.198925 3.385573 2.146116 1.083729 27 H 5.601438 4.866693 3.868657 3.394660 2.149281 28 H 3.182129 2.449946 3.402231 3.876593 3.398607 29 H 6.155331 5.857756 4.897700 5.237082 5.491088 30 H 8.002945 7.929527 7.148916 7.512626 7.877850 31 H 8.358696 8.410869 8.292223 8.978362 9.544433 32 H 7.040626 7.079306 7.707024 8.710401 9.397165 33 H 4.848486 4.640588 5.660837 6.824308 7.492369 34 H 2.539680 4.027095 7.419241 8.152605 7.693234 35 H 2.571083 3.370685 6.885342 7.708322 7.391756 36 H 2.560971 3.253215 6.122068 6.715911 6.163292 37 H 3.085978 3.930728 6.571593 7.707886 7.973877 38 H 3.274666 3.500069 6.250425 7.547328 8.019235 39 H 3.701639 4.660940 7.792584 9.022469 9.327991 11 12 13 14 15 11 C 0.000000 12 C 1.389573 0.000000 13 C 6.116286 5.579141 0.000000 14 C 7.474288 6.965359 1.386759 0.000000 15 C 8.440967 7.761382 2.403422 1.390869 0.000000 16 C 8.258263 7.388587 2.780159 2.411405 1.390894 17 C 7.055754 6.102201 2.414333 2.785352 2.405891 18 C 5.588095 4.528602 7.684730 8.836535 9.173520 19 O 6.822917 5.488517 6.271603 7.154732 7.049583 20 C 4.552460 3.612458 3.422182 4.572003 5.139958 21 N 4.745797 3.676613 4.552693 5.657539 6.098514 22 C 7.411682 6.086690 5.655911 6.352097 6.029789 23 H 3.689656 2.990074 2.657165 4.035620 4.820053 24 H 3.870602 3.407108 5.285211 6.474282 7.048643 25 H 3.395364 3.877577 6.256160 7.418059 8.326583 26 H 2.146058 3.390614 6.916856 8.160267 9.260649 27 H 1.083329 2.141997 6.741666 8.072416 9.092927 28 H 2.159262 1.082466 5.850492 7.213194 7.936511 29 H 5.432503 5.105888 1.085004 2.149340 3.389800 30 H 7.902232 7.557358 2.144675 1.083643 2.150415 31 H 9.479251 8.832516 3.385085 2.147116 1.084108 32 H 9.187002 8.242446 3.863807 3.393413 2.149551 33 H 7.161245 6.063372 3.388352 3.868170 3.395614 34 H 6.368249 5.385019 8.064282 9.129668 9.439177 35 H 6.157134 5.079187 8.512554 9.672043 9.936384 36 H 4.826544 3.945724 7.724538 8.947997 9.440134 37 H 7.185924 5.945574 4.752447 5.384811 5.105775 38 H 7.339550 5.995517 5.569732 6.285674 5.906642 39 H 8.488760 7.162848 6.448242 6.982880 6.492052 16 17 18 19 20 16 C 0.000000 17 C 1.385826 0.000000 18 C 8.435234 7.223168 0.000000 19 O 6.027338 4.949741 3.193521 0.000000 20 C 4.767559 3.684790 4.334645 3.682077 0.000000 21 N 5.574106 4.453490 3.225840 2.897739 1.164262 22 C 4.899146 3.957491 4.537923 1.394406 3.793349 23 H 4.580647 3.432314 5.875312 5.212809 2.393308 24 H 6.599063 5.437534 7.101302 6.724677 5.214747 25 H 8.235918 7.207962 8.330094 8.626378 6.387341 26 H 9.285787 8.216811 7.728308 8.824744 6.268328 27 H 8.971522 7.799101 5.586847 7.231303 4.928713 28 H 7.493038 6.195556 3.491269 4.796559 3.263852 29 H 3.865003 3.394896 7.632558 6.669953 3.387421 30 H 3.393966 3.868989 9.609646 8.108766 5.285821 31 H 2.148609 3.387470 10.160364 7.947522 6.147949 32 H 1.083650 2.141883 8.947830 6.273064 5.586845 33 H 2.156494 1.083003 6.789147 4.271495 3.847202 34 H 8.744521 7.629360 1.095131 3.464619 4.666814 35 H 9.099208 7.858533 1.094127 3.515577 5.254504 36 H 8.816354 7.575279 1.095621 4.086267 4.391262 37 H 4.089085 3.214712 4.866061 2.079027 3.117339 38 H 4.668454 3.649133 5.053088 2.072107 4.129209 39 H 5.323389 4.601787 5.179304 2.044357 4.749858 21 22 23 24 25 21 N 0.000000 22 C 3.385839 0.000000 23 H 3.300593 5.103753 0.000000 24 H 5.708343 6.736816 3.180198 0.000000 25 H 6.966682 8.786386 4.296103 2.475766 0.000000 26 H 6.687619 9.269171 4.831363 4.286290 2.475819 27 H 5.008009 7.935791 4.468826 4.953928 4.290451 28 H 3.013988 5.573427 3.409356 4.293146 4.959923 29 H 4.550743 6.255124 2.405988 5.106116 5.675191 30 H 6.397416 7.357435 4.716307 7.137769 7.775539 31 H 7.085714 6.862022 5.884066 8.048247 9.268719 32 H 6.268296 5.008046 5.532066 7.337730 9.122612 33 H 4.377529 3.199626 3.749720 5.358593 7.390685 34 H 3.513853 4.779035 6.514627 8.048700 9.230085 35 H 4.171773 4.897289 6.601898 7.428835 8.754560 36 H 3.398038 5.357467 5.730938 6.864229 7.794122 37 H 2.950130 1.100987 4.557875 6.634839 8.542994 38 H 3.895275 1.100197 4.911378 6.116674 8.327112 39 H 4.307875 1.095979 6.148163 7.771827 9.864716 26 27 28 29 30 26 H 0.000000 27 H 2.474026 0.000000 28 H 4.293883 2.484721 0.000000 29 H 6.087372 5.988619 5.452472 0.000000 30 H 8.393902 8.429854 7.844781 2.476243 0.000000 31 H 10.226616 10.113164 9.005080 4.284992 2.475015 32 H 10.265980 9.916854 8.299829 4.948634 4.289135 33 H 8.466640 7.935977 6.083361 4.277890 4.951802 34 H 8.503552 6.255882 4.318579 8.028339 9.864339 35 H 8.258771 6.199197 4.111703 8.505319 10.492826 36 H 6.938025 4.689154 2.883541 7.520167 9.647582 37 H 8.970333 7.690602 5.485871 5.376831 6.358736 38 H 9.081846 7.990263 5.641385 6.219489 7.340695 39 H 10.361987 8.982962 6.607883 7.123478 7.978970 31 32 33 34 35 31 H 0.000000 32 H 2.475928 0.000000 33 H 4.293062 2.486267 0.000000 34 H 10.374427 9.225738 7.241912 0.000000 35 H 10.927812 9.540504 7.305858 1.761554 0.000000 36 H 10.452965 9.432010 7.246676 1.762088 1.763419 37 H 5.939252 4.315497 2.694833 5.037090 5.428658 38 H 6.760945 4.732231 2.701742 5.483660 5.300588 39 H 7.208157 5.231443 3.829970 5.262340 5.446987 36 37 38 39 36 H 0.000000 37 H 5.559791 0.000000 38 H 5.802524 1.772497 0.000000 39 H 6.099992 1.774876 1.773654 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833214 0.2178590 0.1457872 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2055.4047786213 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2055.3737195590 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.44918311 A.U. after 8 cycles Convg = 0.4878D-08 -V/T = 2.0027 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14174504D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000262020 -0.000289056 0.000287079 2 16 0.003221050 -0.001291200 -0.000603509 3 7 -0.001131635 0.001259581 -0.000384096 4 6 -0.002342565 -0.005198540 -0.008085900 5 6 -0.000437784 -0.001377065 -0.002539680 6 13 -0.001409968 0.001046637 0.002070620 7 8 -0.001163387 -0.000014217 -0.002068924 8 6 0.000140205 -0.000195639 -0.000095656 9 6 0.000113848 -0.000118137 -0.000040042 10 6 0.000068969 0.000074474 -0.000018394 11 6 -0.000040253 0.000064850 0.000039773 12 6 -0.000372530 0.000021336 0.000275116 13 6 0.000217398 -0.000377403 -0.000956164 14 6 0.000332203 0.000239199 0.000236991 15 6 0.000028480 0.000092060 0.000381927 16 6 -0.000593664 0.000417304 0.000252404 17 6 -0.000868947 -0.000126712 -0.000929650 18 6 0.000476532 0.000161147 -0.000859710 19 8 0.000612140 0.000595566 -0.001591572 20 6 0.000774058 0.002568203 0.015329377 21 7 0.002465825 0.002363050 -0.000705676 22 6 0.000114031 0.000003426 0.000170048 23 1 0.000034905 -0.000009633 -0.000184998 24 1 0.000039565 -0.000015153 -0.000025028 25 1 0.000023423 -0.000011217 -0.000001859 26 1 0.000012580 0.000010589 0.000000129 27 1 -0.000008637 0.000005887 0.000005226 28 1 -0.000087611 -0.000001793 0.000045681 29 1 0.000056551 -0.000007373 -0.000104196 30 1 0.000048259 0.000066685 0.000076795 31 1 0.000006884 0.000005610 0.000074562 32 1 -0.000077766 0.000061073 0.000085708 33 1 -0.000103937 -0.000012104 -0.000098123 34 1 0.000038444 -0.000002902 -0.000050880 35 1 0.000063800 0.000023612 -0.000038313 36 1 0.000012386 -0.000002481 -0.000057588 37 1 0.000094504 -0.000051917 0.000040403 38 1 -0.000051659 0.000038970 -0.000011257 39 1 -0.000043677 -0.000016718 0.000079373 ------------------------------------------------------------------- Cartesian Forces: Max 0.015329377 RMS 0.001844215 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000334 Magnitude of corrector gradient = 0.0199337481 Magnitude of analytic gradient = 0.0199482403 Magnitude of difference = 0.0001867627 Angle between gradients (degrees)= 0.5350 Pt 49 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17242 NET REACTION COORDINATE UP TO THIS POINT = 1.37901 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.877705 -1.399824 -0.622753 2 16 0 1.132494 -0.009604 -1.491158 3 7 0 -0.489798 -0.053426 -1.124245 4 6 0 -0.968766 -0.754502 -0.143834 5 6 0 -2.421828 -0.779754 0.082484 6 13 0 1.291081 2.567004 0.431856 7 8 0 1.754654 1.203990 -0.771838 8 6 0 1.704637 -2.657087 -1.191713 9 6 0 2.240417 -3.765106 -0.551000 10 6 0 2.944091 -3.604920 0.638151 11 6 0 3.116708 -2.340317 1.188238 12 6 0 2.581589 -1.223143 0.558609 13 6 0 -2.960328 -1.677039 1.003673 14 6 0 -4.335376 -1.771955 1.156100 15 6 0 -5.173177 -0.962627 0.396054 16 6 0 -4.635639 -0.051550 -0.507154 17 6 0 -3.262227 0.042586 -0.664456 18 6 0 2.938787 3.245031 1.204063 19 8 0 0.141237 3.619474 -0.290539 20 6 0 -0.402566 0.517794 1.635547 21 7 0 0.294917 1.450891 1.623806 22 6 0 -1.163742 3.398262 -0.729083 23 1 0 -0.385878 -1.525376 0.361216 24 1 0 1.158033 -2.771005 -2.122391 25 1 0 2.113234 -4.750501 -0.982789 26 1 0 3.365314 -4.471202 1.134728 27 1 0 3.666968 -2.219217 2.113504 28 1 0 2.707011 -0.231129 0.973198 29 1 0 -2.298563 -2.292711 1.603761 30 1 0 -4.754424 -2.474374 1.866915 31 1 0 -6.248286 -1.039750 0.512214 32 1 0 -5.289820 0.582529 -1.093879 33 1 0 -2.823961 0.737485 -1.370109 34 1 0 2.717599 3.962937 2.001001 35 1 0 3.570604 3.758776 0.473361 36 1 0 3.540573 2.445194 1.649675 37 1 0 -1.751230 2.805138 -0.011275 38 1 0 -1.186295 2.863540 -1.690419 39 1 0 -1.675519 4.357297 -0.868979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.800605 0.000000 3 N 2.769360 1.663844 0.000000 4 C 2.957735 2.604889 1.296968 0.000000 5 C 4.400890 3.962662 2.390918 1.470799 0.000000 6 Al 4.146330 3.219012 3.529821 4.058414 5.010843 7 O 2.610980 1.541854 2.596700 3.412784 4.701926 8 C 1.390819 2.725102 3.405752 3.444555 4.709106 9 C 2.394006 4.026808 4.643194 4.419092 5.572267 10 C 2.754906 4.554354 5.245069 4.903756 6.089616 11 C 2.387330 4.067984 4.856371 4.580428 5.859474 12 C 1.386465 2.788207 3.692378 3.649393 5.045540 13 C 5.111621 5.075008 3.642482 2.476725 1.394163 14 C 6.473421 6.325461 4.789759 3.749547 2.408066 15 C 7.137509 6.650661 5.007194 4.244039 2.775191 16 C 6.652432 5.851613 4.191516 3.751280 2.403937 17 C 5.338650 4.472106 2.811937 2.483217 1.392994 18 C 5.102728 4.595602 5.296795 5.751701 6.796545 19 O 5.321564 3.948960 3.818831 4.515008 5.105062 20 C 3.738557 3.522902 2.819637 2.259538 2.858855 21 N 3.959649 3.540844 3.229634 3.095998 3.838249 22 C 5.681843 4.179355 3.538997 4.198331 4.438157 23 H 2.471389 2.834485 2.093809 1.090450 2.186033 24 H 2.155685 2.832745 3.331198 3.536134 4.652093 25 H 3.378185 4.867894 5.371992 5.115718 6.121146 26 H 3.838630 5.637963 6.283438 5.850882 6.944424 27 H 3.370455 4.929456 5.696699 5.360129 6.578034 28 H 2.144915 2.932785 3.827589 3.877243 5.234440 29 H 4.816205 5.153955 3.965861 2.681145 2.149074 30 H 7.165070 7.211626 5.744133 4.618688 3.390713 31 H 8.212766 7.716904 6.067208 5.327767 3.859280 32 H 7.451516 6.461777 4.842063 4.621877 3.386004 33 H 5.218457 4.028192 2.476753 2.677971 2.138633 34 H 6.028990 5.521668 6.015458 6.359547 7.251727 35 H 5.538821 4.899429 5.794143 6.430901 7.527303 36 H 4.765839 4.657221 5.493780 5.812819 6.957485 37 H 5.587914 4.292865 3.316821 3.647035 3.648280 38 H 5.357638 3.697492 3.051942 3.940746 4.235956 39 H 6.769821 5.228945 4.574448 5.211125 5.277457 6 7 8 9 10 6 Al 0.000000 7 O 1.876589 0.000000 8 C 5.486177 3.884162 0.000000 9 C 6.477875 4.997664 1.387544 0.000000 10 C 6.392781 5.150577 2.404794 1.391005 0.000000 11 C 5.290258 4.273079 2.785401 2.413060 1.389825 12 C 4.005832 2.888752 2.426699 2.794495 2.410518 13 C 6.034348 5.803776 5.248058 5.815907 6.221937 14 C 7.141997 7.047103 6.540447 7.080106 7.524538 15 C 7.365202 7.352077 7.259236 7.981990 8.539927 16 C 6.547104 6.517843 6.888871 7.814894 8.449288 17 C 5.320451 5.150678 5.677674 6.692569 7.315700 18 C 1.941896 3.077695 6.488287 7.260164 6.873290 19 O 1.718048 2.944373 6.530816 7.681564 7.804507 20 C 2.918317 3.304537 4.744846 5.487219 5.402932 21 N 1.912797 2.816185 5.175900 5.976736 5.792311 22 C 2.839881 3.651533 6.716314 7.933086 8.233358 23 H 4.423207 3.648990 2.839473 3.570147 3.935719 24 H 5.919140 4.240346 1.085318 2.151525 3.392051 25 H 7.498202 5.969007 2.143124 1.083338 2.151773 26 H 7.371080 6.199760 3.385438 2.146076 1.083726 27 H 5.601847 4.868315 3.868712 3.394760 2.149277 28 H 3.182367 2.451877 3.402480 3.876839 3.398666 29 H 6.154327 5.856532 4.896229 5.235770 5.489965 30 H 8.001439 7.928523 7.148990 7.512662 7.877507 31 H 8.358061 8.410125 8.292655 8.978645 9.544409 32 H 7.040899 7.079162 7.708898 8.712124 9.398507 33 H 4.850545 4.641042 5.662433 6.825847 7.493998 34 H 2.538858 4.028361 7.419180 8.152488 7.692927 35 H 2.572600 3.372704 6.886044 7.708924 7.392138 36 H 2.560886 3.254815 6.121880 6.715742 6.163023 37 H 3.083623 3.928531 6.570568 7.706663 7.972242 38 H 3.275572 3.499583 6.251682 7.548482 8.020181 39 H 3.701085 4.660351 7.793022 9.022699 9.327869 11 12 13 14 15 11 C 0.000000 12 C 1.389555 0.000000 13 C 6.115911 5.578256 0.000000 14 C 7.473796 6.964380 1.386723 0.000000 15 C 8.440840 7.760842 2.403390 1.390896 0.000000 16 C 8.259037 7.388969 2.780554 2.411714 1.390968 17 C 7.057019 6.103126 2.414727 2.785432 2.405590 18 C 5.588203 4.528662 7.685473 8.836623 9.173942 19 O 6.823440 5.488835 6.272778 7.155442 7.050536 20 C 4.555675 3.618817 3.429097 4.576004 5.146524 21 N 4.746102 3.676135 4.556878 5.660840 6.101844 22 C 7.411455 6.086299 5.655868 6.351718 6.029830 23 H 3.690014 2.989342 2.657733 4.036233 4.820387 24 H 3.870680 3.407367 5.284878 6.474886 7.049611 25 H 3.395483 3.877824 6.255656 7.418299 8.327123 26 H 2.146006 3.390579 6.916521 8.160087 9.260753 27 H 1.083313 2.141940 6.741419 8.071814 9.092679 28 H 2.159345 1.082454 5.848959 7.211298 7.935083 29 H 5.431399 5.104136 1.084938 2.149464 3.389850 30 H 7.901474 7.556079 2.144694 1.083629 2.150388 31 H 9.479008 8.831901 3.385016 2.147076 1.084113 32 H 9.188079 8.243194 3.864182 3.393665 2.149654 33 H 7.163069 6.064980 3.388711 3.868255 3.395368 34 H 6.367958 5.384647 8.064915 9.129475 9.439353 35 H 6.157598 5.079856 8.513659 9.672624 9.937370 36 H 4.826355 3.945475 7.724755 8.947544 9.440034 37 H 7.184105 5.943496 4.752047 5.384270 5.106044 38 H 7.340479 5.996337 5.569757 6.285476 5.906620 39 H 8.488558 7.162561 6.447540 6.981656 6.491187 16 17 18 19 20 16 C 0.000000 17 C 1.385592 0.000000 18 C 8.436092 7.224929 0.000000 19 O 6.028423 4.951516 3.193796 0.000000 20 C 4.778517 3.700472 4.334587 3.691335 0.000000 21 N 5.577518 4.457885 3.222603 2.896737 1.165029 22 C 4.899441 3.958330 4.537762 1.394355 3.803677 23 H 4.581125 3.432768 5.875421 5.212689 2.408057 24 H 6.600838 5.438803 7.101343 6.725161 5.231994 25 H 8.237333 7.209064 8.330209 8.626962 6.398426 26 H 9.286784 8.218008 7.728324 8.825254 6.271987 27 H 8.972174 7.800421 5.587068 7.231910 4.927553 28 H 7.492543 6.195857 3.491519 4.796601 3.266353 29 H 3.865319 3.395154 7.632574 6.670453 3.390392 30 H 3.394170 3.869054 9.609187 8.109075 5.286329 31 H 2.148553 3.387115 10.160724 7.948508 6.153069 32 H 1.083630 2.141746 8.948711 6.274135 5.598143 33 H 2.156257 1.083009 6.791422 4.273609 3.865926 34 H 8.745117 7.630999 1.095182 3.465078 4.662403 35 H 9.100682 7.860806 1.094099 3.516178 5.257445 36 H 8.816807 7.576662 1.095653 4.086423 4.389011 37 H 4.089790 3.215813 4.864855 2.079077 3.124558 38 H 4.668602 3.649641 5.053698 2.072062 4.144733 39 H 5.322703 4.601761 5.179426 2.044401 4.757609 21 22 23 24 25 21 N 0.000000 22 C 3.384675 0.000000 23 H 3.303904 5.102552 0.000000 24 H 5.709936 6.737344 3.178609 0.000000 25 H 6.968348 8.786653 4.295735 2.475784 0.000000 26 H 6.688626 9.269013 4.831940 4.286208 2.475801 27 H 5.008016 7.935498 4.469618 4.953991 4.290515 28 H 3.011757 5.572519 3.408161 4.293365 4.960160 29 H 4.554240 6.254371 2.406468 5.105001 5.674058 30 H 6.400208 7.356633 4.717194 7.138606 7.776007 31 H 7.088895 6.862168 5.884425 8.049344 9.269289 32 H 6.271296 5.008587 5.532560 7.340220 9.124624 33 H 4.381766 3.201089 3.749971 5.360197 7.392152 34 H 3.510276 4.778811 6.514757 8.048639 9.229966 35 H 4.168930 4.897946 6.602166 7.429433 8.755119 36 H 3.394641 5.356996 5.730844 6.863943 7.793920 37 H 2.948592 1.100993 4.555908 6.634305 8.541991 38 H 3.895338 1.100274 4.910445 6.118053 8.328341 39 H 4.306250 1.096009 6.146739 7.772564 9.865069 26 27 28 29 30 26 H 0.000000 27 H 2.473952 0.000000 28 H 4.293912 2.484815 0.000000 29 H 6.086487 5.987721 5.450093 0.000000 30 H 8.393662 8.428864 7.842442 2.476591 0.000000 31 H 10.226617 10.112741 9.003539 4.285055 2.474871 32 H 10.267338 9.917718 8.299648 4.948928 4.289243 33 H 8.468279 7.937872 6.084485 4.278088 4.951874 34 H 8.503216 6.255637 4.318180 8.028252 9.863473 35 H 8.259062 6.199658 4.112782 8.505612 10.492867 36 H 6.937754 4.689119 2.883600 7.519665 9.646570 37 H 8.968695 7.688674 5.483067 5.375499 6.357675 38 H 9.082789 7.991146 5.641779 6.218979 7.340266 39 H 10.361816 8.982645 6.607105 7.122165 7.977249 31 32 33 34 35 31 H 0.000000 32 H 2.475879 0.000000 33 H 4.292750 2.486116 0.000000 34 H 10.374510 9.226278 7.244088 0.000000 35 H 10.928767 9.542112 7.308696 1.761528 0.000000 36 H 10.452770 9.432521 7.248631 1.761891 1.763552 37 H 5.939757 4.316670 2.696733 5.035890 5.428279 38 H 6.760993 4.732631 2.702714 5.484127 5.302026 39 H 7.207358 5.230930 3.830547 5.262299 5.448110 36 37 38 39 36 H 0.000000 37 H 5.558012 0.000000 38 H 5.802975 1.772594 0.000000 39 H 6.099784 1.774989 1.773531 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2830982 0.2177499 0.1457541 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2054.7759316601 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2054.7448793670 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.45016801 A.U. after 11 cycles Convg = 0.5807D-08 -V/T = 2.0027 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13989461D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000273189 -0.000290155 0.000309205 2 16 0.003188194 -0.001353702 -0.000673552 3 7 -0.000996962 0.001350607 -0.000681002 4 6 -0.002269749 -0.005183523 -0.007819145 5 6 -0.000508064 -0.001499844 -0.002739615 6 13 -0.001412970 0.001145030 0.002005268 7 8 -0.001150182 0.000079113 -0.002126439 8 6 0.000150869 -0.000205908 -0.000088779 9 6 0.000127552 -0.000122898 -0.000038724 10 6 0.000078479 0.000073596 -0.000012412 11 6 -0.000051231 0.000061538 0.000059121 12 6 -0.000407555 0.000007244 0.000307032 13 6 0.000242923 -0.000408985 -0.001073717 14 6 0.000350565 0.000268441 0.000251428 15 6 0.000025199 0.000116819 0.000439515 16 6 -0.000641831 0.000443438 0.000278843 17 6 -0.000923012 -0.000158834 -0.001017366 18 6 0.000493165 0.000176305 -0.000899868 19 8 0.000652570 0.000633753 -0.001681737 20 6 0.001501832 0.003484958 0.015952116 21 7 0.001718708 0.001290650 -0.000637308 22 6 0.000118046 0.000006403 0.000167639 23 1 -0.000046970 -0.000005547 -0.000287161 24 1 0.000042437 -0.000014065 -0.000025195 25 1 0.000026469 -0.000012756 -0.000002044 26 1 0.000015099 0.000011137 0.000000325 27 1 -0.000008699 0.000005052 0.000007109 28 1 -0.000092021 -0.000000539 0.000048961 29 1 0.000060923 -0.000018885 -0.000122915 30 1 0.000054680 0.000072951 0.000083445 31 1 0.000007430 0.000008229 0.000085820 32 1 -0.000086021 0.000067342 0.000094911 33 1 -0.000112597 -0.000016673 -0.000112324 34 1 0.000050108 0.000000248 -0.000056460 35 1 0.000061417 0.000021976 -0.000050838 36 1 0.000015408 -0.000001460 -0.000067632 37 1 0.000100502 -0.000052620 0.000043535 38 1 -0.000055613 0.000040239 -0.000006564 39 1 -0.000045908 -0.000018675 0.000086522 ------------------------------------------------------------------- Cartesian Forces: Max 0.015952116 RMS 0.001885808 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.877700 -1.399825 -0.622742 2 16 0 1.132474 -0.009616 -1.491172 3 7 0 -0.489737 -0.053403 -1.124375 4 6 0 -0.968718 -0.754400 -0.143667 5 6 0 -2.421857 -0.779811 0.082394 6 13 0 1.291085 2.567023 0.431831 7 8 0 1.754666 1.204031 -0.771843 8 6 0 1.704642 -2.657092 -1.191707 9 6 0 2.240424 -3.765110 -0.550995 10 6 0 2.944096 -3.604920 0.638157 11 6 0 3.116704 -2.340318 1.188250 12 6 0 2.581571 -1.223150 0.558626 13 6 0 -2.960320 -1.677054 1.003621 14 6 0 -4.335367 -1.771940 1.156112 15 6 0 -5.173178 -0.962617 0.396083 16 6 0 -4.635663 -0.051537 -0.507139 17 6 0 -3.262255 0.042572 -0.664498 18 6 0 2.938794 3.245039 1.204044 19 8 0 0.141251 3.619484 -0.290568 20 6 0 -0.402411 0.517927 1.635664 21 7 0 0.294759 1.450672 1.623923 22 6 0 -1.163742 3.398261 -0.729084 23 1 0 -0.386119 -1.525666 0.360803 24 1 0 1.158059 -2.771002 -2.122398 25 1 0 2.113257 -4.750508 -0.982786 26 1 0 3.365331 -4.471197 1.134732 27 1 0 3.666965 -2.219220 2.113516 28 1 0 2.706970 -0.231132 0.973223 29 1 0 -2.298533 -2.292776 1.603638 30 1 0 -4.754386 -2.474322 1.866978 31 1 0 -6.248282 -1.039734 0.512290 32 1 0 -5.289872 0.582573 -1.093802 33 1 0 -2.824020 0.737445 -1.370200 34 1 0 2.717678 3.962966 2.000974 35 1 0 3.570581 3.758756 0.473287 36 1 0 3.540596 2.445193 1.649611 37 1 0 -1.751179 2.805110 -0.011259 38 1 0 -1.186323 2.863557 -1.690417 39 1 0 -1.675546 4.357288 -0.868910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.800615 0.000000 3 N 2.769340 1.663739 0.000000 4 C 2.957732 2.604896 1.297154 0.000000 5 C 4.400889 3.962648 2.391034 1.470837 0.000000 6 Al 4.146339 3.219032 3.529836 4.058295 5.010922 7 O 2.611022 1.541913 2.596684 3.412752 4.701988 8 C 1.390824 2.725103 3.405735 3.444630 4.709088 9 C 2.394011 4.026812 4.643200 4.419149 5.572257 10 C 2.754907 4.554363 5.245093 4.903756 6.089627 11 C 2.387331 4.068002 4.856401 4.580372 5.859501 12 C 1.386462 2.788228 3.692388 3.649314 5.045556 13 C 5.111590 5.074969 3.642580 2.476699 1.394148 14 C 6.473407 6.325440 4.789871 3.749552 2.408052 15 C 7.137509 6.650654 5.007303 4.244075 2.775173 16 C 6.652454 5.851623 4.191621 3.751348 2.403928 17 C 5.338669 4.472109 2.812037 2.483293 1.392993 18 C 5.102727 4.595624 5.296799 5.751564 6.796623 19 O 5.321566 3.948968 3.818833 4.514917 5.105137 20 C 3.738593 3.522964 2.819904 2.259544 2.859184 21 N 3.959613 3.540907 3.229678 3.095656 3.838146 22 C 5.681840 4.179356 3.539001 4.198255 4.438201 23 H 2.471451 2.834492 2.093812 1.090304 2.185873 24 H 2.155685 2.832729 3.331159 3.536274 4.652068 25 H 3.378195 4.867900 5.372003 5.115816 6.121136 26 H 3.838631 5.637972 6.283472 5.850886 6.944443 27 H 3.370458 4.929480 5.696743 5.360049 6.578078 28 H 2.144909 2.932806 3.827589 3.877103 5.234452 29 H 4.816125 5.153880 3.965928 2.681060 2.149059 30 H 7.165042 7.211594 5.744238 4.618670 3.390694 31 H 8.212768 7.716902 6.067319 5.327804 3.859262 32 H 7.451570 6.461821 4.842179 4.621973 3.386007 33 H 5.218504 4.028223 2.476842 2.678083 2.138651 34 H 6.029011 5.521717 6.015525 6.359445 7.251876 35 H 5.538780 4.899397 5.794072 6.430742 7.527330 36 H 4.765813 4.657216 5.493776 5.812672 6.957562 37 H 5.587858 4.292818 3.316830 3.646902 3.648320 38 H 5.357667 3.697518 3.051933 3.940736 4.235980 39 H 6.769823 5.228962 4.574451 5.211040 5.277475 6 7 8 9 10 6 Al 0.000000 7 O 1.876562 0.000000 8 C 5.486191 3.884207 0.000000 9 C 6.477893 4.997709 1.387543 0.000000 10 C 6.392800 5.150617 2.404792 1.391006 0.000000 11 C 5.290279 4.273116 2.785401 2.413063 1.389825 12 C 4.005851 2.888793 2.426697 2.794495 2.410514 13 C 6.034367 5.803793 5.248029 5.815887 6.221925 14 C 7.141999 7.047121 6.540448 7.080111 7.524538 15 C 7.365212 7.352104 7.259251 7.982005 8.539935 16 C 6.547127 6.517885 6.888905 7.814929 8.449318 17 C 5.320498 5.150728 5.677694 6.692593 7.315729 18 C 1.941897 3.077661 6.488290 7.260169 6.873295 19 O 1.718038 2.944342 6.530824 7.681574 7.804517 20 C 2.918208 3.304513 4.744939 5.487299 5.402961 21 N 1.913110 2.816354 5.175835 5.976642 5.792213 22 C 2.839869 3.651517 6.716320 7.933092 8.233360 23 H 4.423592 3.649259 2.839312 3.570043 3.935803 24 H 5.919146 4.240380 1.085317 2.151527 3.392051 25 H 7.498225 5.969056 2.143130 1.083340 2.151772 26 H 7.371100 6.199797 3.385437 2.146078 1.083726 27 H 5.601874 4.868350 3.868713 3.394763 2.149276 28 H 3.182375 2.451903 3.402479 3.876842 3.398667 29 H 6.154360 5.856534 4.896131 5.235680 5.489903 30 H 8.001409 7.928519 7.148987 7.512662 7.877492 31 H 8.358064 8.410152 8.292675 8.978662 9.544414 32 H 7.040923 7.079222 7.708972 8.712195 9.398564 33 H 4.850646 4.641131 5.662466 6.825883 7.494050 34 H 2.538904 4.028353 7.419207 8.152513 7.692947 35 H 2.572557 3.372613 6.886004 7.708893 7.392117 36 H 2.560884 3.254761 6.121857 6.715726 6.163012 37 H 3.083567 3.928472 6.570526 7.706620 7.972191 38 H 3.275580 3.499603 6.251716 7.548516 8.020212 39 H 3.701064 4.660344 7.793036 9.022707 9.327867 11 12 13 14 15 11 C 0.000000 12 C 1.389554 0.000000 13 C 6.115900 5.578226 0.000000 14 C 7.473784 6.964351 1.386727 0.000000 15 C 8.440837 7.760826 2.403386 1.390890 0.000000 16 C 8.259059 7.388978 2.780553 2.411714 1.390970 17 C 7.057050 6.103145 2.414726 2.785434 2.405590 18 C 5.588212 4.528673 7.685488 8.836617 9.173945 19 O 6.823450 5.488843 6.272798 7.155449 7.050553 20 C 4.555646 3.618771 3.429332 4.576200 5.146726 21 N 4.746029 3.676097 4.556642 5.660577 6.101630 22 C 7.411456 6.086296 5.655863 6.351704 6.029829 23 H 3.690270 2.989620 2.657564 4.036054 4.820187 24 H 3.870680 3.407362 5.284861 6.474912 7.049649 25 H 3.395485 3.877825 6.255646 7.418323 8.327156 26 H 2.146002 3.390574 6.916523 8.160098 9.260770 27 H 1.083314 2.141943 6.741418 8.071803 9.092676 28 H 2.159348 1.082457 5.848913 7.211244 7.935042 29 H 5.431354 5.104073 1.084940 2.149475 3.389851 30 H 7.901436 7.556023 2.144690 1.083628 2.150389 31 H 9.478998 8.831879 3.385008 2.147062 1.084113 32 H 9.188122 8.243226 3.864184 3.393660 2.149649 33 H 7.163134 6.065040 3.388718 3.868259 3.395365 34 H 6.367977 5.384672 8.064999 9.129533 9.439420 35 H 6.157588 5.079844 8.513634 9.672583 9.937336 36 H 4.826350 3.945468 7.724774 8.947544 9.440040 37 H 7.184048 5.943431 4.752031 5.384252 5.106053 38 H 7.340510 5.996365 5.569745 6.285462 5.906615 39 H 8.488551 7.162555 6.447504 6.981604 6.491150 16 17 18 19 20 16 C 0.000000 17 C 1.385593 0.000000 18 C 8.436111 7.224974 0.000000 19 O 6.028450 4.951563 3.193794 0.000000 20 C 4.778736 3.700731 4.334407 3.691286 0.000000 21 N 5.577375 4.457798 3.222883 2.896996 1.164558 22 C 4.899449 3.958355 4.537760 1.394361 3.803680 23 H 4.580939 3.432605 5.875860 5.212962 2.408695 24 H 6.600891 5.438827 7.101336 6.725163 5.232126 25 H 8.237383 7.209095 8.330216 8.626978 6.398537 26 H 9.286821 8.218043 7.728327 8.825265 6.272015 27 H 8.972197 7.800459 5.587083 7.231926 4.927488 28 H 7.492528 6.195860 3.491531 4.796596 3.266216 29 H 3.865320 3.395151 7.632605 6.670486 3.390628 30 H 3.394174 3.869055 9.609142 8.109054 5.286469 31 H 2.148560 3.387119 10.160718 7.948524 6.153250 32 H 1.083633 2.141760 8.948730 6.274162 5.598343 33 H 2.156250 1.083011 6.791523 4.273709 3.866212 34 H 8.745198 7.631109 1.095176 3.465129 4.662263 35 H 9.100660 7.860803 1.094105 3.516131 5.257258 36 H 8.816827 7.576705 1.095649 4.086416 4.388833 37 H 4.089814 3.215849 4.864807 2.079065 3.124538 38 H 4.668604 3.649652 5.053714 2.072066 4.144793 39 H 5.322679 4.601761 5.179418 2.044403 4.757568 21 22 23 24 25 21 N 0.000000 22 C 3.384814 0.000000 23 H 3.304187 5.102706 0.000000 24 H 5.709880 6.737350 3.178306 0.000000 25 H 6.968249 8.786668 4.295546 2.475796 0.000000 26 H 6.688517 9.269018 4.832028 4.286211 2.475800 27 H 5.007952 7.935503 4.469956 4.953992 4.290514 28 H 3.011750 5.572500 3.408529 4.293358 4.960164 29 H 4.554007 6.254378 2.406331 5.104906 5.673969 30 H 6.399884 7.356596 4.717020 7.138637 7.776034 31 H 7.088670 6.862169 5.884220 8.049395 9.269328 32 H 6.271182 5.008599 5.532391 7.340319 9.124714 33 H 4.381808 3.201171 3.749854 5.360219 7.392187 34 H 3.510602 4.778863 6.515274 8.048660 9.229994 35 H 4.169200 4.897905 6.602518 7.429373 8.755086 36 H 3.394877 5.356988 5.731303 6.863907 7.793904 37 H 2.948590 1.100992 4.556034 6.634274 8.541961 38 H 3.895471 1.100264 4.910510 6.118087 8.328383 39 H 4.306360 1.096005 6.146867 7.772584 9.865088 26 27 28 29 30 26 H 0.000000 27 H 2.473945 0.000000 28 H 4.293911 2.484824 0.000000 29 H 6.086440 5.987701 5.450033 0.000000 30 H 8.393658 8.428821 7.842355 2.476595 0.000000 31 H 10.226629 10.112727 9.003490 4.285052 2.474864 32 H 10.267400 9.917756 8.299650 4.948931 4.289240 33 H 8.468335 7.937949 6.084540 4.278093 4.951877 34 H 8.503231 6.255657 4.318200 8.028360 9.863487 35 H 8.259042 6.199665 4.112782 8.505601 10.492794 36 H 6.937743 4.689129 2.883601 7.519701 9.646534 37 H 8.968647 7.688619 5.482980 5.375493 6.357628 38 H 9.082821 7.991179 5.641791 6.218969 7.340238 39 H 10.361814 8.982636 6.607080 7.122146 7.977170 31 32 33 34 35 31 H 0.000000 32 H 2.475876 0.000000 33 H 4.292750 2.486123 0.000000 34 H 10.374567 9.226351 7.244254 0.000000 35 H 10.928729 9.542093 7.308741 1.761526 0.000000 36 H 10.452768 9.432541 7.248724 1.761898 1.763543 37 H 5.939770 4.316702 2.696840 5.035911 5.428200 38 H 6.760993 4.732647 2.702766 5.484186 5.301994 39 H 7.207321 5.230909 3.830607 5.262332 5.448081 36 37 38 39 36 H 0.000000 37 H 5.557959 0.000000 38 H 5.802980 1.772583 0.000000 39 H 6.099770 1.774977 1.773541 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2830962 0.2177486 0.1457541 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2054.7718231345 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2054.7407708087 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.45016903 A.U. after 8 cycles Convg = 0.5009D-08 -V/T = 2.0027 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13995329D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000274887 -0.000292245 0.000307635 2 16 0.003213099 -0.001330920 -0.000677848 3 7 -0.001065300 0.001280071 -0.000526988 4 6 -0.002314923 -0.005080051 -0.008020721 5 6 -0.000468394 -0.001459708 -0.002712644 6 13 -0.001428553 0.001110188 0.002026101 7 8 -0.001159256 0.000062051 -0.002119695 8 6 0.000151774 -0.000201093 -0.000088731 9 6 0.000129051 -0.000123921 -0.000036942 10 6 0.000079166 0.000073035 -0.000012108 11 6 -0.000051554 0.000060136 0.000059669 12 6 -0.000407638 0.000011300 0.000307941 13 6 0.000233793 -0.000420065 -0.001074266 14 6 0.000356400 0.000262883 0.000251217 15 6 0.000022842 0.000120425 0.000442671 16 6 -0.000642907 0.000440228 0.000277271 17 6 -0.000925332 -0.000159926 -0.001024682 18 6 0.000492011 0.000175400 -0.000901925 19 8 0.000649705 0.000630330 -0.001674780 20 6 0.000873446 0.002619436 0.015913060 21 7 0.002368420 0.002159937 -0.000690344 22 6 0.000115704 0.000005721 0.000176310 23 1 0.000022574 -0.000035851 -0.000209905 24 1 0.000041761 -0.000014508 -0.000025170 25 1 0.000026069 -0.000011572 -0.000002062 26 1 0.000014828 0.000010740 0.000000066 27 1 -0.000009228 0.000005200 0.000006731 28 1 -0.000090670 -0.000002564 0.000047975 29 1 0.000058993 -0.000014428 -0.000118418 30 1 0.000052889 0.000071121 0.000081944 31 1 0.000007058 0.000010103 0.000085593 32 1 -0.000083352 0.000065370 0.000093207 33 1 -0.000109916 -0.000015595 -0.000107244 34 1 0.000049349 0.000001303 -0.000053884 35 1 0.000058362 0.000020344 -0.000049468 36 1 0.000015860 -0.000002324 -0.000065736 37 1 0.000098443 -0.000053053 0.000042369 38 1 -0.000054215 0.000039741 -0.000010440 39 1 -0.000045474 -0.000017238 0.000084242 ------------------------------------------------------------------- Cartesian Forces: Max 0.015913060 RMS 0.001884916 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000523 Magnitude of corrector gradient = 0.0203716020 Magnitude of analytic gradient = 0.0203884869 Magnitude of difference = 0.0002242081 Angle between gradients (degrees)= 0.6285 Pt 50 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17242 NET REACTION COORDINATE UP TO THIS POINT = 1.55143 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.877337 -1.400206 -0.622336 2 16 0 1.134061 -0.010262 -1.491512 3 7 0 -0.490944 -0.051978 -1.124919 4 6 0 -0.971728 -0.761069 -0.154172 5 6 0 -2.422451 -0.781708 0.078823 6 13 0 1.290252 2.567672 0.433007 7 8 0 1.753525 1.204094 -0.773936 8 6 0 1.704843 -2.657352 -1.191822 9 6 0 2.240597 -3.765270 -0.551046 10 6 0 2.944202 -3.604827 0.638140 11 6 0 3.116632 -2.340243 1.188332 12 6 0 2.581030 -1.223137 0.559035 13 6 0 -2.960012 -1.677623 1.002180 14 6 0 -4.334895 -1.771596 1.156436 15 6 0 -5.173151 -0.962445 0.396679 16 6 0 -4.636513 -0.050960 -0.506775 17 6 0 -3.263476 0.042350 -0.665864 18 6 0 2.939436 3.245269 1.202860 19 8 0 0.141891 3.620110 -0.292222 20 6 0 -0.401357 0.521207 1.656630 21 7 0 0.297483 1.453156 1.623095 22 6 0 -1.163589 3.398272 -0.728850 23 1 0 -0.385976 -1.525419 0.357473 24 1 0 1.158710 -2.771233 -2.122792 25 1 0 2.113668 -4.750693 -0.982827 26 1 0 3.365567 -4.471031 1.134728 27 1 0 3.666818 -2.219140 2.113624 28 1 0 2.705557 -0.231165 0.973980 29 1 0 -2.297602 -2.292985 1.601765 30 1 0 -4.753545 -2.473216 1.868253 31 1 0 -6.248177 -1.039551 0.513667 32 1 0 -5.291212 0.583610 -1.092358 33 1 0 -2.825758 0.737226 -1.371893 34 1 0 2.718473 3.962977 2.000097 35 1 0 3.571508 3.759091 0.472466 36 1 0 3.540850 2.445167 1.648559 37 1 0 -1.749643 2.804288 -0.010576 38 1 0 -1.187176 2.864178 -1.690578 39 1 0 -1.676254 4.357025 -0.867615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.799963 0.000000 3 N 2.771112 1.666365 0.000000 4 C 2.957168 2.605097 1.294725 0.000000 5 C 4.400267 3.963566 2.390025 1.469460 0.000000 6 Al 4.147586 3.220855 3.530206 4.067167 5.012779 7 O 2.611645 1.540556 2.595871 3.416573 4.702062 8 C 1.390857 2.724461 3.407922 3.440441 4.708199 9 C 2.393861 4.026038 4.645340 4.416080 5.571571 10 C 2.754515 4.553341 5.247032 4.904001 6.089647 11 C 2.387057 4.067058 4.858178 4.583753 5.860160 12 C 1.386426 2.787387 3.693825 3.652979 5.045819 13 C 5.110378 5.075433 3.641918 2.475984 1.394354 14 C 6.472542 6.326405 4.789325 3.748300 2.408022 15 C 7.137186 6.652281 5.006723 4.242164 2.774896 16 C 6.653124 5.854134 4.191402 3.749565 2.403952 17 C 5.339553 4.474684 2.811861 2.481818 1.393181 18 C 5.102924 4.595379 5.296971 5.761031 6.799253 19 O 5.322060 3.949975 3.818127 4.522602 5.107791 20 C 3.752061 3.542706 2.841405 2.290974 2.876088 21 N 3.959744 3.541501 3.230887 3.110043 3.844143 22 C 5.681899 4.180784 3.537449 4.203235 4.439516 23 H 2.469472 2.832836 2.092734 1.090466 2.185860 24 H 2.155808 2.832328 3.333385 3.529162 4.650810 25 H 3.378101 4.867245 5.374208 5.111109 6.120157 26 H 3.838238 5.636950 6.285437 5.851257 6.944580 27 H 3.370219 4.928590 5.698398 5.365163 6.579196 28 H 2.144954 2.932072 3.828199 3.882776 5.234584 29 H 4.813917 5.153202 3.964963 2.681049 2.149162 30 H 7.164006 7.212354 5.743800 4.617769 3.390760 31 H 8.212464 7.718654 6.066795 5.325832 3.858983 32 H 7.452821 6.464993 4.842273 4.620205 3.386081 33 H 5.220111 4.031527 2.476932 2.676782 2.138783 34 H 6.028963 5.521623 6.015476 6.369856 7.254821 35 H 5.539598 4.899631 5.794774 6.439372 7.530030 36 H 4.765620 4.656373 5.493931 5.821782 6.959724 37 H 5.586323 4.293089 3.314263 3.652060 3.649661 38 H 5.358858 3.700024 3.051012 3.943270 4.236646 39 H 6.770072 5.230709 4.572797 5.215385 5.278175 6 7 8 9 10 6 Al 0.000000 7 O 1.879010 0.000000 8 C 5.487515 3.884297 0.000000 9 C 6.479017 4.998149 1.387484 0.000000 10 C 6.393541 5.151445 2.404679 1.391030 0.000000 11 C 5.290917 4.274445 2.785469 2.413208 1.389826 12 C 4.006522 2.890160 2.426969 2.794748 2.410518 13 C 6.034171 5.803129 5.247322 5.815249 6.221445 14 C 7.141070 7.046271 6.540437 7.080066 7.524269 15 C 7.364688 7.351400 7.259673 7.982335 8.540018 16 C 6.547287 6.517601 6.890237 7.816182 8.450328 17 C 5.321767 5.150886 5.678839 6.693727 7.316939 18 C 1.942066 3.079043 6.488425 7.260318 6.873336 19 O 1.718230 2.943900 6.531357 7.682148 7.805013 20 C 2.923493 3.319262 4.759517 5.497967 5.408719 21 N 1.908938 2.815643 5.176939 5.977839 5.792965 22 C 2.839216 3.650481 6.716609 7.933249 8.233226 23 H 4.423668 3.647985 2.837801 3.569486 3.936089 24 H 5.920584 4.239863 1.085327 2.151505 3.391991 25 H 7.499404 5.969323 2.143104 1.083330 2.151820 26 H 7.371749 6.200703 3.385302 2.146040 1.083724 27 H 5.602330 4.870033 3.868766 3.394862 2.149269 28 H 3.182645 2.453883 3.402721 3.877085 3.398725 29 H 6.153428 5.855352 4.894534 5.234260 5.488717 30 H 7.999872 7.927530 7.149038 7.512684 7.877120 31 H 8.357421 8.409465 8.293160 8.979001 9.544421 32 H 7.041229 7.079175 7.710935 8.714007 9.399982 33 H 4.852806 4.641697 5.664091 6.827460 7.495738 34 H 2.538201 4.029618 7.419201 8.152453 7.692693 35 H 2.573940 3.374402 6.886583 7.709404 7.392445 36 H 2.560814 3.256267 6.121632 6.715538 6.162739 37 H 3.081187 3.926261 6.569499 7.705401 7.970556 38 H 3.276458 3.499120 6.252986 7.549686 8.021174 39 H 3.700481 4.659736 7.793485 9.022949 9.327754 11 12 13 14 15 11 C 0.000000 12 C 1.389536 0.000000 13 C 6.115498 5.577282 0.000000 14 C 7.473261 6.963312 1.386698 0.000000 15 C 8.440707 7.760261 2.403351 1.390910 0.000000 16 C 8.259870 7.389376 2.780941 2.412018 1.391048 17 C 7.058368 6.104104 2.415112 2.785520 2.405301 18 C 5.588341 4.528755 7.686261 8.836684 9.174359 19 O 6.823996 5.489178 6.274013 7.156167 7.051530 20 C 4.558886 3.625201 3.436549 4.580378 5.153515 21 N 4.746208 3.675507 4.560546 5.663544 6.104676 22 C 7.411237 6.085906 5.655820 6.351301 6.029864 23 H 3.690871 2.989168 2.657907 4.036447 4.820324 24 H 3.870756 3.407608 5.284439 6.475516 7.050667 25 H 3.395605 3.878069 6.255097 7.418587 8.327760 26 H 2.145950 3.390536 6.916187 8.159935 9.260918 27 H 1.083299 2.141892 6.741173 8.071178 9.092427 28 H 2.159430 1.082448 5.847367 7.209312 7.933605 29 H 5.430202 5.102246 1.084877 2.149587 3.389889 30 H 7.900611 7.554650 2.144717 1.083614 2.150355 31 H 9.478745 8.831232 3.384939 2.147019 1.084118 32 H 9.189249 8.244006 3.864551 3.393908 2.149756 33 H 7.165023 6.066701 3.389062 3.868350 3.395141 34 H 6.367737 5.384359 8.065816 9.129463 9.439728 35 H 6.158023 5.080466 8.514646 9.673031 9.938195 36 H 4.826170 3.945221 7.725050 8.947102 9.439960 37 H 7.182214 5.941324 4.751651 5.383694 5.106324 38 H 7.341450 5.997190 5.569726 6.285223 5.906580 39 H 8.488349 7.162262 6.446792 6.980340 6.490261 16 17 18 19 20 16 C 0.000000 17 C 1.385369 0.000000 18 C 8.437001 7.226820 0.000000 19 O 6.029588 4.953433 3.194062 0.000000 20 C 4.790015 3.716854 4.334434 3.700857 0.000000 21 N 5.580594 4.462077 3.219966 2.896262 1.165346 22 C 4.899767 3.959255 4.537591 1.394323 3.814317 23 H 4.581268 3.432947 5.876437 5.213177 2.424196 24 H 6.602727 5.440093 7.101355 6.725635 5.249571 25 H 8.238875 7.210229 8.330338 8.627582 6.409759 26 H 9.287887 8.219304 7.728358 8.825805 6.275711 27 H 8.972892 7.801850 5.587338 7.232568 4.926296 28 H 7.492069 6.196229 3.491802 4.796662 3.268791 29 H 3.865632 3.395414 7.632689 6.671057 3.393881 30 H 3.394374 3.869125 9.608630 8.109350 5.287049 31 H 2.148505 3.386775 10.161048 7.949520 6.158542 32 H 1.083613 2.141629 8.949638 6.275282 5.609947 33 H 2.156039 1.083017 6.793901 4.275938 3.885400 34 H 8.745966 7.632979 1.095224 3.465697 4.658014 35 H 9.102033 7.863012 1.094077 3.516580 5.260208 36 H 8.817334 7.578188 1.095678 4.086569 4.386648 37 H 4.090559 3.217047 4.863574 2.079132 3.132077 38 H 4.668763 3.650174 5.054319 2.072017 4.160628 39 H 5.321998 4.601781 5.179523 2.044450 4.765571 21 22 23 24 25 21 N 0.000000 22 C 3.383763 0.000000 23 H 3.307692 5.101717 0.000000 24 H 5.711291 6.737874 3.176448 0.000000 25 H 6.969727 8.786953 4.294999 2.475828 0.000000 26 H 6.689367 9.268879 4.832684 4.286136 2.475783 27 H 5.007873 7.935226 4.471068 4.954052 4.290576 28 H 3.009503 5.571601 3.407749 4.293562 4.960399 29 H 4.557246 6.253651 2.406602 5.103639 5.672720 30 H 6.402295 7.355753 4.717672 7.139468 7.776514 31 H 7.091551 6.862300 5.884375 8.050566 9.269980 32 H 6.274018 5.009165 5.532752 7.342905 9.126830 33 H 4.386017 3.202729 3.750041 5.361820 7.393683 34 H 3.507495 4.778751 6.516004 8.048643 9.229933 35 H 4.166596 4.898418 6.603102 7.429811 8.755546 36 H 3.391778 5.356514 5.731703 6.863564 7.793679 37 H 2.947060 1.100997 4.554273 6.633732 8.540970 38 H 3.895590 1.100333 4.909684 6.119465 8.329631 39 H 4.304849 1.096032 6.145633 7.773323 9.865460 26 27 28 29 30 26 H 0.000000 27 H 2.473864 0.000000 28 H 4.293939 2.484926 0.000000 29 H 6.085516 5.986799 5.447643 0.000000 30 H 8.393408 8.427767 7.839944 2.476924 0.000000 31 H 10.226674 10.112290 9.001930 4.285101 2.474717 32 H 10.268843 9.918670 8.299514 4.949221 4.289345 33 H 8.470041 7.939929 6.085749 4.278290 4.951954 34 H 8.502945 6.255462 4.317860 8.028495 9.862708 35 H 8.259292 6.200139 4.113822 8.505844 10.492682 36 H 6.937473 4.689127 2.883665 7.519295 9.645504 37 H 8.967015 7.686683 5.480158 5.374206 6.356530 38 H 9.083783 7.992079 5.642197 6.218432 7.339757 39 H 10.361656 8.982324 6.606302 7.120852 7.975392 31 32 33 34 35 31 H 0.000000 32 H 2.475833 0.000000 33 H 4.292462 2.486001 0.000000 34 H 10.374757 9.227050 7.246674 0.000000 35 H 10.929542 9.543593 7.311521 1.761503 0.000000 36 H 10.452574 9.433098 7.250785 1.761712 1.763670 37 H 5.940264 4.317913 2.698880 5.034821 5.427672 38 H 6.761030 4.733072 2.703782 5.484755 5.303273 39 H 7.206487 5.230400 3.831266 5.262383 5.449069 36 37 38 39 36 H 0.000000 37 H 5.556169 0.000000 38 H 5.803416 1.772671 0.000000 39 H 6.099550 1.775076 1.773431 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2828689 0.2176365 0.1457210 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2054.1297731788 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2054.0987279305 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.45117440 A.U. after 11 cycles Convg = 0.5500D-08 -V/T = 2.0027 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13768492D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 114 vectors produced by pass 0 Test12= 3.68D-10 1.00D-07 XBig12= 1.32D-01 1.09D-01. AX will form 114 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 1 Test12= 3.68D-10 1.00D-07 XBig12= 4.50D-02 3.82D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 2 Test12= 3.68D-10 1.00D-07 XBig12= 9.25D-04 4.60D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 3 Test12= 3.68D-10 1.00D-07 XBig12= 1.07D-05 4.14D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 4 Test12= 3.68D-10 1.00D-07 XBig12= 9.30D-08 3.19D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 68 vectors produced by pass 5 Test12= 3.68D-10 1.00D-07 XBig12= 6.87D-10 1.92D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 6 Test12= 3.68D-10 1.00D-07 XBig12= 4.87D-12 1.67D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 642 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000278528 -0.000274625 0.000334417 2 16 0.003141707 -0.001367290 -0.000738606 3 7 -0.000892867 0.001341458 -0.000798190 4 6 -0.002266462 -0.005008200 -0.007727367 5 6 -0.000537954 -0.001562424 -0.002873440 6 13 -0.001400245 0.001181728 0.001918184 7 8 -0.001193313 0.000120807 -0.002127705 8 6 0.000143382 -0.000185204 -0.000069422 9 6 0.000146951 -0.000119012 -0.000032473 10 6 0.000088140 0.000063017 0.000002382 11 6 -0.000055051 0.000052535 0.000088096 12 6 -0.000479706 0.000015451 0.000302947 13 6 0.000275289 -0.000441600 -0.001193498 14 6 0.000392394 0.000287711 0.000247374 15 6 0.000013844 0.000151342 0.000500679 16 6 -0.000613176 0.000457285 0.000303986 17 6 -0.000983562 -0.000195575 -0.001102784 18 6 0.000473553 0.000169205 -0.000932506 19 8 0.000680954 0.000663673 -0.001741060 20 6 0.001666228 0.003611505 0.016393689 21 7 0.001568587 0.000987738 -0.000626615 22 6 0.000117272 -0.000009705 0.000179106 23 1 -0.000051092 -0.000028515 -0.000309322 24 1 0.000037827 -0.000015978 -0.000031291 25 1 0.000026689 -0.000014868 -0.000005356 26 1 0.000020507 0.000004531 0.000003759 27 1 -0.000006379 0.000003678 0.000015084 28 1 -0.000102995 0.000004529 0.000053550 29 1 0.000073273 -0.000029156 -0.000132344 30 1 0.000059152 0.000072196 0.000090544 31 1 0.000000074 0.000011323 0.000098659 32 1 -0.000095619 0.000073530 0.000099161 33 1 -0.000118762 -0.000018308 -0.000127215 34 1 0.000061438 0.000010128 -0.000054804 35 1 0.000056969 0.000019119 -0.000065100 36 1 0.000021233 -0.000007252 -0.000074563 37 1 0.000110237 -0.000052790 0.000047607 38 1 -0.000054652 0.000044036 -0.000004373 39 1 -0.000045336 -0.000016020 0.000088813 ------------------------------------------------------------------- Cartesian Forces: Max 0.016393689 RMS 0.001915067 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.877333 -1.400197 -0.622327 2 16 0 1.134038 -0.010270 -1.491523 3 7 0 -0.490873 -0.051972 -1.125028 4 6 0 -0.971696 -0.760944 -0.154019 5 6 0 -2.422478 -0.781750 0.078756 6 13 0 1.290261 2.567682 0.432976 7 8 0 1.753514 1.204117 -0.773923 8 6 0 1.704836 -2.657346 -1.191812 9 6 0 2.240604 -3.765268 -0.551041 10 6 0 2.944208 -3.604832 0.638153 11 6 0 3.116630 -2.340244 1.188347 12 6 0 2.580995 -1.223134 0.559038 13 6 0 -2.959991 -1.677634 1.002133 14 6 0 -4.334877 -1.771585 1.156439 15 6 0 -5.173154 -0.962433 0.396707 16 6 0 -4.636503 -0.050952 -0.506760 17 6 0 -3.263498 0.042336 -0.665901 18 6 0 2.939427 3.245266 1.202848 19 8 0 0.141903 3.620119 -0.292241 20 6 0 -0.401210 0.521352 1.656740 21 7 0 0.297342 1.452932 1.623149 22 6 0 -1.163589 3.398263 -0.728848 23 1 0 -0.386156 -1.525705 0.357142 24 1 0 1.158703 -2.771234 -2.122793 25 1 0 2.113673 -4.750692 -0.982833 26 1 0 3.365588 -4.471043 1.134739 27 1 0 3.666817 -2.219145 2.113651 28 1 0 2.705479 -0.231154 0.974000 29 1 0 -2.297553 -2.293038 1.601671 30 1 0 -4.753504 -2.473193 1.868292 31 1 0 -6.248186 -1.039537 0.513733 32 1 0 -5.291239 0.583636 -1.092302 33 1 0 -2.825801 0.737185 -1.371980 34 1 0 2.718554 3.963014 2.000085 35 1 0 3.571467 3.759056 0.472391 36 1 0 3.540867 2.445149 1.648504 37 1 0 -1.749590 2.804269 -0.010551 38 1 0 -1.187178 2.864191 -1.690571 39 1 0 -1.676259 4.357020 -0.867575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.799968 0.000000 3 N 2.771068 1.666252 0.000000 4 C 2.957181 2.605100 1.294871 0.000000 5 C 4.400269 3.963554 2.390140 1.469485 0.000000 6 Al 4.147576 3.220860 3.530212 4.067034 5.012843 7 O 2.611659 1.540596 2.595824 3.416506 4.702088 8 C 1.390860 2.724453 3.407869 3.440519 4.708176 9 C 2.393869 4.026041 4.645320 4.416158 5.571567 10 C 2.754532 4.553362 5.247037 4.904032 6.089666 11 C 2.387066 4.067082 4.858186 4.583726 5.860189 12 C 1.386404 2.787387 3.693789 3.652901 5.045814 13 C 5.110338 5.075382 3.641997 2.475950 1.394330 14 C 6.472518 6.326371 4.789418 3.748291 2.407996 15 C 7.137187 6.652271 5.006833 4.242187 2.774880 16 C 6.653111 5.854106 4.191480 3.749577 2.403914 17 C 5.339564 4.474678 2.811964 2.481862 1.393178 18 C 5.102904 4.595387 5.296956 5.760876 6.799299 19 O 5.322053 3.949979 3.818139 4.522491 5.107850 20 C 3.752100 3.542763 2.841649 2.290980 2.876393 21 N 3.959656 3.541497 3.230866 3.109668 3.844005 22 C 5.681881 4.180773 3.537460 4.203125 4.439542 23 H 2.469513 2.832860 2.092769 1.090413 2.185766 24 H 2.155823 2.832319 3.333320 3.529296 4.650776 25 H 3.378112 4.867242 5.374184 5.111215 6.120142 26 H 3.838265 5.636981 6.285461 5.851304 6.944616 27 H 3.370238 4.928628 5.698427 5.365117 6.579241 28 H 2.144935 2.932067 3.828144 3.882618 5.234555 29 H 4.813835 5.153125 3.965016 2.680980 2.149155 30 H 7.163973 7.212316 5.743892 4.617750 3.390738 31 H 8.212476 7.718657 6.066916 5.325866 3.858976 32 H 7.452845 6.465005 4.842374 4.620252 3.386067 33 H 5.220140 4.031539 2.477023 2.676851 2.138801 34 H 6.028991 5.521685 6.015551 6.369764 7.254964 35 H 5.539530 4.899576 5.794678 6.439187 7.530023 36 H 4.765575 4.656359 5.493907 5.821628 6.959775 37 H 5.586267 4.293043 3.314293 3.651910 3.649697 38 H 5.358860 3.700025 3.051013 3.943226 4.236670 39 H 6.770060 5.230708 4.572814 5.215278 5.278195 6 7 8 9 10 6 Al 0.000000 7 O 1.878968 0.000000 8 C 5.487506 3.884314 0.000000 9 C 6.479020 4.998172 1.387489 0.000000 10 C 6.393557 5.151476 2.404692 1.391035 0.000000 11 C 5.290931 4.274469 2.785475 2.413211 1.389830 12 C 4.006516 2.890166 2.426952 2.794743 2.410533 13 C 6.034177 5.803102 5.247270 5.815218 6.221426 14 C 7.141065 7.046247 6.540412 7.080057 7.524260 15 C 7.364697 7.351397 7.259674 7.982350 8.540031 16 C 6.547280 6.517583 6.890222 7.816182 8.450329 17 C 5.321806 5.150903 5.678838 6.693742 7.316966 18 C 1.942053 3.079010 6.488408 7.260308 6.873336 19 O 1.718222 2.943870 6.531351 7.682152 7.805028 20 C 2.923378 3.319205 4.759600 5.498053 5.408765 21 N 1.909205 2.815723 5.176816 5.977707 5.792849 22 C 2.839204 3.650452 6.716591 7.933242 8.233227 23 H 4.424019 3.648208 2.837625 3.569357 3.936123 24 H 5.920582 4.239890 1.085338 2.151516 3.392011 25 H 7.499408 5.969347 2.143110 1.083336 2.151832 26 H 7.371778 6.200743 3.385326 2.146057 1.083734 27 H 5.602357 4.870065 3.868782 3.394873 2.149276 28 H 3.182615 2.453870 3.402709 3.877089 3.398748 29 H 6.153442 5.855312 4.894423 5.234166 5.488645 30 H 7.999853 7.927496 7.149007 7.512668 7.877095 31 H 8.357435 8.409473 8.293174 8.979026 9.544439 32 H 7.041240 7.079188 7.710962 8.714046 9.400017 33 H 4.852891 4.641748 5.664095 6.827480 7.495782 34 H 2.538267 4.029632 7.419231 8.152486 7.692729 35 H 2.573874 3.374310 6.886516 7.709349 7.392414 36 H 2.560811 3.256217 6.121589 6.715502 6.162717 37 H 3.081133 3.926189 6.569450 7.705361 7.970516 38 H 3.276442 3.499108 6.252989 7.549698 8.021194 39 H 3.700459 4.659711 7.793475 9.022947 9.327755 11 12 13 14 15 11 C 0.000000 12 C 1.389557 0.000000 13 C 6.115477 5.577225 0.000000 14 C 7.473242 6.963259 1.386704 0.000000 15 C 8.440710 7.760229 2.403361 1.390909 0.000000 16 C 8.259862 7.389331 2.780925 2.412009 1.391059 17 C 7.058396 6.104096 2.415109 2.785514 2.405304 18 C 5.588339 4.528749 7.686246 8.836653 9.174343 19 O 6.824006 5.489166 6.274021 7.156165 7.051543 20 C 4.558872 3.625152 3.436774 4.580568 5.153713 21 N 4.746116 3.675423 4.560300 5.663284 6.104464 22 C 7.411233 6.085875 5.655802 6.351276 6.029856 23 H 3.691055 2.989365 2.657767 4.036301 4.820185 24 H 3.870773 3.407602 5.284389 6.475498 7.050677 25 H 3.395617 3.878070 6.255066 7.418582 8.327778 26 H 2.145964 3.390565 6.916189 8.159945 9.260947 27 H 1.083308 2.141931 6.741164 8.071163 9.092431 28 H 2.159455 1.082457 5.847278 7.209218 7.933530 29 H 5.430142 5.102157 1.084893 2.149613 3.389916 30 H 7.900570 7.554580 2.144722 1.083622 2.150363 31 H 9.478751 8.831206 3.384955 2.147025 1.084128 32 H 9.189271 8.243993 3.864546 3.393896 2.149749 33 H 7.165078 6.066723 3.389067 3.868351 3.395147 34 H 6.367766 5.384391 8.065897 9.129526 9.439804 35 H 6.157997 5.080429 8.514587 9.672962 9.938138 36 H 4.826148 3.945199 7.725044 8.947084 9.439957 37 H 7.182163 5.941243 4.751637 5.383680 5.106339 38 H 7.341462 5.997174 5.569713 6.285213 5.906589 39 H 8.488341 7.162231 6.446769 6.980307 6.490244 16 17 18 19 20 16 C 0.000000 17 C 1.385342 0.000000 18 C 8.436974 7.226843 0.000000 19 O 6.029589 4.953474 3.194049 0.000000 20 C 4.790196 3.717097 4.334233 3.700791 0.000000 21 N 5.580413 4.461963 3.220205 2.896476 1.164880 22 C 4.899749 3.959271 4.537576 1.394329 3.814298 23 H 4.581121 3.432850 5.876809 5.213448 2.424793 24 H 6.602719 5.440089 7.101348 6.725637 5.249697 25 H 8.238876 7.210238 8.330331 8.627588 6.409870 26 H 9.287905 8.219347 7.728368 8.825832 6.275767 27 H 8.972889 7.801889 5.587347 7.232588 4.926249 28 H 7.491984 6.196189 3.491791 4.796623 3.268626 29 H 3.865633 3.395424 7.632682 6.671077 3.394104 30 H 3.394379 3.869126 9.608578 8.109338 5.287203 31 H 2.148541 3.386790 10.161035 7.949542 6.158731 32 H 1.083624 2.141625 8.949629 6.275298 5.610125 33 H 2.156017 1.083024 6.793973 4.276027 3.885663 34 H 8.746031 7.633095 1.095232 3.465756 4.657880 35 H 9.101960 7.862981 1.094085 3.516515 5.259997 36 H 8.817316 7.578216 1.095685 4.086564 4.386460 37 H 4.090572 3.217091 4.863506 2.079112 3.132044 38 H 4.668759 3.650194 5.054301 2.072006 4.160665 39 H 5.321978 4.601793 5.179498 2.044442 4.765529 21 22 23 24 25 21 N 0.000000 22 C 3.383861 0.000000 23 H 3.307903 5.101885 0.000000 24 H 5.711182 6.737864 3.176163 0.000000 25 H 6.969588 8.786946 4.294791 2.475829 0.000000 26 H 6.689257 9.268893 4.832728 4.286165 2.475804 27 H 5.007805 7.935231 4.471328 4.954079 4.290595 28 H 3.009430 5.571539 3.408018 4.293559 4.960408 29 H 4.556999 6.253647 2.406468 5.103528 5.672622 30 H 6.402000 7.355720 4.717524 7.139452 7.776506 31 H 7.091343 6.862303 5.884239 8.050592 9.270009 32 H 6.273882 5.009164 5.532634 7.342943 9.126870 33 H 4.386014 3.202797 3.749987 5.361809 7.393689 34 H 3.507827 4.778812 6.516480 8.048686 9.229971 35 H 4.166814 4.898357 6.603390 7.429745 8.755493 36 H 3.391989 5.356504 5.732086 6.863530 7.793648 37 H 2.947035 1.100989 4.554428 6.633699 8.540935 38 H 3.895663 1.100319 4.909781 6.119476 8.329643 39 H 4.304942 1.096034 6.145790 7.773325 9.865459 26 27 28 29 30 26 H 0.000000 27 H 2.473874 0.000000 28 H 4.293977 2.484971 0.000000 29 H 6.085466 5.986760 5.447537 0.000000 30 H 8.393400 8.427725 7.839830 2.476942 0.000000 31 H 10.226706 10.112294 9.001858 4.285134 2.474726 32 H 10.268892 9.918694 8.299457 4.949232 4.289344 33 H 8.470099 7.940000 6.085751 4.278306 4.951962 34 H 8.502987 6.255493 4.317878 8.028589 9.862747 35 H 8.259275 6.200138 4.113797 8.505793 10.492598 36 H 6.937463 4.689122 2.883649 7.519292 9.645465 37 H 8.966989 7.686637 5.480034 5.374203 6.356505 38 H 9.083815 7.992101 5.642152 6.218424 7.339745 39 H 10.361668 8.982322 6.606237 7.120846 7.975350 31 32 33 34 35 31 H 0.000000 32 H 2.475840 0.000000 33 H 4.292479 2.485997 0.000000 34 H 10.374833 9.227125 7.246838 0.000000 35 H 10.929492 9.543539 7.311529 1.761507 0.000000 36 H 10.452574 9.433099 7.250857 1.761738 1.763669 37 H 5.940293 4.317948 2.698992 5.034844 5.427569 38 H 6.761054 4.733094 2.703838 5.484806 5.303196 39 H 7.206480 5.230394 3.831328 5.262422 5.449009 36 37 38 39 36 H 0.000000 37 H 5.556111 0.000000 38 H 5.803398 1.772672 0.000000 39 H 6.099533 1.775079 1.773432 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2828684 0.2176366 0.1457217 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2054.1325388116 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2054.1014933843 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.45117547 A.U. after 8 cycles Convg = 0.4524D-08 -V/T = 2.0027 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13774632D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000290122 -0.000293081 0.000315719 2 16 0.003155863 -0.001347831 -0.000751331 3 7 -0.000986672 0.001291143 -0.000676150 4 6 -0.002249129 -0.004997630 -0.007885763 5 6 -0.000490655 -0.001516170 -0.002859537 6 13 -0.001432615 0.001151320 0.001946831 7 8 -0.001139534 0.000142581 -0.002136456 8 6 0.000162960 -0.000213824 -0.000083681 9 6 0.000139627 -0.000125562 -0.000036235 10 6 0.000091803 0.000072779 -0.000003648 11 6 -0.000069284 0.000059556 0.000077120 12 6 -0.000424702 -0.000004787 0.000359361 13 6 0.000249633 -0.000466057 -0.001178498 14 6 0.000363417 0.000279072 0.000265572 15 6 0.000024431 0.000149339 0.000502470 16 6 -0.000715762 0.000457769 0.000296670 17 6 -0.000953603 -0.000189851 -0.001116015 18 6 0.000503206 0.000188775 -0.000926016 19 8 0.000680521 0.000655263 -0.001734290 20 6 0.001054347 0.002756993 0.016385348 21 7 0.002187613 0.001863190 -0.000659531 22 6 0.000121201 0.000018368 0.000176837 23 1 -0.000017940 -0.000029028 -0.000262072 24 1 0.000048229 -0.000012180 -0.000018428 25 1 0.000029864 -0.000009364 -0.000000248 26 1 0.000014417 0.000016823 -0.000003133 27 1 -0.000013321 0.000005421 0.000003083 28 1 -0.000093257 -0.000006268 0.000049234 29 1 0.000056110 -0.000017002 -0.000139404 30 1 0.000060626 0.000079091 0.000083619 31 1 0.000014376 0.000016238 0.000096280 32 1 -0.000085503 0.000067406 0.000102836 33 1 -0.000118408 -0.000021392 -0.000114542 34 1 0.000060953 -0.000001218 -0.000064109 35 1 0.000053037 0.000016826 -0.000060156 36 1 0.000016032 0.000002998 -0.000076325 37 1 0.000099285 -0.000055857 0.000045350 38 1 -0.000058823 0.000036967 -0.000010740 39 1 -0.000048223 -0.000020818 0.000089977 ------------------------------------------------------------------- Cartesian Forces: Max 0.016385348 RMS 0.001913935 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000033 Magnitude of corrector gradient = 0.0206913949 Magnitude of analytic gradient = 0.0207023763 Magnitude of difference = 0.0001464343 Angle between gradients (degrees)= 0.4042 Pt 51 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.877331 -1.400201 -0.622322 2 16 0 1.134018 -0.010272 -1.491535 3 7 0 -0.490839 -0.051972 -1.125100 4 6 0 -0.971649 -0.760866 -0.153905 5 6 0 -2.422490 -0.781777 0.078698 6 13 0 1.290262 2.567689 0.432958 7 8 0 1.753542 1.204155 -0.773923 8 6 0 1.704849 -2.657354 -1.191811 9 6 0 2.240609 -3.765273 -0.551039 10 6 0 2.944211 -3.604829 0.638151 11 6 0 3.116623 -2.340246 1.188353 12 6 0 2.580999 -1.223146 0.559060 13 6 0 -2.959997 -1.677650 1.002093 14 6 0 -4.334880 -1.771575 1.156451 15 6 0 -5.173154 -0.962424 0.396729 16 6 0 -4.636542 -0.050946 -0.506752 17 6 0 -3.263513 0.042324 -0.665934 18 6 0 2.939436 3.245276 1.202838 19 8 0 0.141910 3.620122 -0.292254 20 6 0 -0.401141 0.521365 1.656815 21 7 0 0.297268 1.452847 1.623217 22 6 0 -1.163590 3.398271 -0.728850 23 1 0 -0.386296 -1.525933 0.356898 24 1 0 1.158733 -2.771224 -2.122791 25 1 0 2.113697 -4.750697 -0.982825 26 1 0 3.365594 -4.471028 1.134732 27 1 0 3.666811 -2.219147 2.113645 28 1 0 2.705500 -0.231170 0.974010 29 1 0 -2.297566 -2.293086 1.601582 30 1 0 -4.753489 -2.473160 1.868323 31 1 0 -6.248174 -1.039512 0.513785 32 1 0 -5.291272 0.583660 -1.092263 33 1 0 -2.825827 0.737164 -1.372018 34 1 0 2.718602 3.963027 2.000064 35 1 0 3.571437 3.759043 0.472337 36 1 0 3.540887 2.445165 1.648466 37 1 0 -1.749588 2.804260 -0.010556 38 1 0 -1.187202 2.864189 -1.690570 39 1 0 -1.676279 4.357016 -0.867538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.799986 0.000000 3 N 2.771053 1.666185 0.000000 4 C 2.957170 2.605087 1.294962 0.000000 5 C 4.400266 3.963534 2.390192 1.469517 0.000000 6 Al 4.147579 3.220865 3.530225 4.066931 5.012878 7 O 2.611700 1.540653 2.595848 3.416489 4.702141 8 C 1.390864 2.724468 3.407860 3.440575 4.708174 9 C 2.393871 4.026054 4.645315 4.416195 5.571562 10 C 2.754525 4.553372 5.247038 4.904022 6.089670 11 C 2.387063 4.067100 4.858193 4.583674 5.860198 12 C 1.386420 2.787429 3.693809 3.652852 5.045835 13 C 5.110328 5.075361 3.642049 2.475955 1.394332 14 C 6.472521 6.326363 4.789484 3.748318 2.408005 15 C 7.137189 6.652260 5.006892 4.242225 2.774876 16 C 6.653149 5.854128 4.191564 3.749657 2.403933 17 C 5.339575 4.474669 2.812019 2.481920 1.393176 18 C 5.102913 4.595408 5.296973 5.760773 6.799345 19 O 5.322056 3.949977 3.818152 4.522412 5.107883 20 C 3.752108 3.542804 2.841797 2.290917 2.876540 21 N 3.959663 3.541546 3.230919 3.109476 3.843978 22 C 5.681890 4.180772 3.537483 4.203073 4.439568 23 H 2.469552 2.832894 2.092799 1.090361 2.185692 24 H 2.155805 2.832305 3.333288 3.529388 4.650764 25 H 3.378114 4.867256 5.374185 5.111284 6.120142 26 H 3.838248 5.636981 6.285457 5.851288 6.944616 27 H 3.370227 4.928640 5.698436 5.365043 6.579257 28 H 2.144941 2.932109 3.828179 3.882550 5.234599 29 H 4.813809 5.153094 3.965053 2.680949 2.149148 30 H 7.163961 7.212295 5.743946 4.617756 3.390736 31 H 8.212471 7.718640 6.066967 5.325896 3.858962 32 H 7.452880 6.465023 4.842444 4.620325 3.386072 33 H 5.220160 4.031540 2.477070 2.676914 2.138794 34 H 6.029001 5.521709 6.015594 6.369670 7.255042 35 H 5.539501 4.899545 5.794629 6.439052 7.530017 36 H 4.765578 4.656371 5.493921 5.821525 6.959827 37 H 5.586259 4.293026 3.314320 3.651830 3.649716 38 H 5.358875 3.700027 3.051012 3.943200 4.236663 39 H 6.770068 5.230712 4.572831 5.215217 5.278200 6 7 8 9 10 6 Al 0.000000 7 O 1.878940 0.000000 8 C 5.487516 3.884360 0.000000 9 C 6.479029 4.998212 1.387484 0.000000 10 C 6.393561 5.151502 2.404680 1.391032 0.000000 11 C 5.290940 4.274494 2.785469 2.413210 1.389826 12 C 4.006536 2.890211 2.426961 2.794744 2.410517 13 C 6.034196 5.803144 5.247268 5.815212 6.221426 14 C 7.141070 7.046289 6.540433 7.080071 7.524269 15 C 7.364697 7.351436 7.259695 7.982363 8.540035 16 C 6.547313 6.517655 6.890276 7.816226 8.450367 17 C 5.321832 5.150957 5.678858 6.693755 7.316980 18 C 1.942064 3.078977 6.488419 7.260319 6.873341 19 O 1.718215 2.943851 6.531362 7.682159 7.805028 20 C 2.923373 3.319239 4.759634 5.498065 5.408745 21 N 1.909352 2.815823 5.176816 5.977687 5.792819 22 C 2.839199 3.650457 6.716611 7.933255 8.233232 23 H 4.424294 3.648430 2.837516 3.569260 3.936138 24 H 5.920570 4.239915 1.085326 2.151509 3.391994 25 H 7.499417 5.969390 2.143109 1.083331 2.151820 26 H 7.371772 6.200756 3.385305 2.146044 1.083724 27 H 5.602365 4.870076 3.868767 3.394864 2.149267 28 H 3.182648 2.453905 3.402712 3.877084 3.398729 29 H 6.153481 5.855356 4.894390 5.234132 5.488633 30 H 7.999834 7.927519 7.149019 7.512674 7.877092 31 H 8.357419 8.409500 8.293193 8.979034 9.544436 32 H 7.041254 7.079249 7.711017 8.714090 9.400050 33 H 4.852932 4.641812 5.664120 6.827497 7.495800 34 H 2.538295 4.029605 7.419245 8.152497 7.692733 35 H 2.573837 3.374220 6.886486 7.709328 7.392396 36 H 2.560817 3.256174 6.121593 6.715511 6.162725 37 H 3.081129 3.926192 6.569454 7.705359 7.970507 38 H 3.276448 3.499133 6.253012 7.549714 8.021203 39 H 3.700452 4.659718 7.793495 9.022958 9.327754 11 12 13 14 15 11 C 0.000000 12 C 1.389538 0.000000 13 C 6.115475 5.577229 0.000000 14 C 7.473239 6.963263 1.386705 0.000000 15 C 8.440703 7.760233 2.403347 1.390901 0.000000 16 C 8.259894 7.389378 2.780932 2.412013 1.391052 17 C 7.058410 6.104125 2.415108 2.785524 2.405307 18 C 5.588351 4.528766 7.686274 8.836663 9.174348 19 O 6.824010 5.489184 6.274038 7.156172 7.051549 20 C 4.558831 3.625126 3.436869 4.580637 5.153790 21 N 4.746096 3.675431 4.560218 5.663176 6.104370 22 C 7.411239 6.085897 5.655812 6.351279 6.029859 23 H 3.691187 2.989546 2.657675 4.036204 4.820077 24 H 3.870755 3.407596 5.284387 6.475532 7.050712 25 H 3.395606 3.878066 6.255069 7.418613 8.327808 26 H 2.145948 3.390535 6.916189 8.159953 9.260949 27 H 1.083300 2.141901 6.741169 8.071159 9.092422 28 H 2.159437 1.082451 5.847303 7.209236 7.933548 29 H 5.430140 5.102158 1.084880 2.149597 3.389888 30 H 7.900550 7.554562 2.144715 1.083613 2.150356 31 H 9.478732 8.831198 3.384933 2.147004 1.084118 32 H 9.189294 8.244032 3.864542 3.393896 2.149750 33 H 7.165100 6.066765 3.389061 3.868355 3.395146 34 H 6.367774 5.384404 8.065957 9.129564 9.439839 35 H 6.157992 5.080423 8.514570 9.672931 9.938101 36 H 4.826165 3.945212 7.725082 8.947105 9.439969 37 H 7.182154 5.941249 4.751638 5.383671 5.106330 38 H 7.341475 5.997206 5.569698 6.285198 5.906573 39 H 8.488340 7.162249 6.446755 6.980281 6.490220 16 17 18 19 20 16 C 0.000000 17 C 1.385369 0.000000 18 C 8.437015 7.226879 0.000000 19 O 6.029623 4.953502 3.194051 0.000000 20 C 4.790322 3.717232 4.334194 3.700821 0.000000 21 N 5.580380 4.461944 3.220337 2.896593 1.164716 22 C 4.899777 3.959295 4.537581 1.394332 3.814356 23 H 4.581056 3.432783 5.877120 5.213664 2.425167 24 H 6.602781 5.440106 7.101336 6.725630 5.249740 25 H 8.238934 7.210261 8.330339 8.627598 6.409894 26 H 9.287938 8.219356 7.728363 8.825823 6.275735 27 H 8.972918 7.801904 5.587357 7.232589 4.926188 28 H 7.492044 6.196235 3.491813 4.796652 3.268600 29 H 3.865628 3.395412 7.632735 6.671109 3.394203 30 H 3.394375 3.869127 9.608562 8.109323 5.287234 31 H 2.148515 3.386784 10.161022 7.949532 6.158786 32 H 1.083613 2.141636 8.949650 6.275316 5.610231 33 H 2.156036 1.083018 6.794024 4.276073 3.885807 34 H 8.746099 7.633161 1.095219 3.465782 4.657859 35 H 9.101953 7.862964 1.094081 3.516469 5.259936 36 H 8.817362 7.578255 1.095675 4.086559 4.386418 37 H 4.090589 3.217107 4.863513 2.079122 3.132099 38 H 4.668766 3.650187 5.054322 2.072018 4.160733 39 H 5.321978 4.601796 5.179503 2.044450 4.765560 21 22 23 24 25 21 N 0.000000 22 C 3.383932 0.000000 23 H 3.308166 5.102041 0.000000 24 H 5.711171 6.737872 3.175960 0.000000 25 H 6.969565 8.786967 4.294639 2.475841 0.000000 26 H 6.689211 9.268889 4.832731 4.286143 2.475784 27 H 5.007782 7.935233 4.471508 4.954052 4.290575 28 H 3.009479 5.571573 3.408290 4.293546 4.960399 29 H 4.556934 6.253668 2.406391 5.103486 5.672587 30 H 6.401855 7.355704 4.717417 7.139482 7.776533 31 H 7.091227 6.862292 5.884117 8.050630 9.270039 32 H 6.273842 5.009178 5.532562 7.343010 9.126933 33 H 4.386041 3.202840 3.749943 5.361825 7.393713 34 H 3.507973 4.778842 6.516830 8.048680 9.229979 35 H 4.166923 4.898314 6.603632 7.429685 8.755466 36 H 3.392108 5.356504 5.732411 6.863508 7.793651 37 H 2.947058 1.100994 4.554576 6.633694 8.540940 38 H 3.895731 1.100321 4.909862 6.119486 8.329665 39 H 4.304991 1.096028 6.145925 7.773337 9.865478 26 27 28 29 30 26 H 0.000000 27 H 2.473858 0.000000 28 H 4.293944 2.484943 0.000000 29 H 6.085455 5.986775 5.447569 0.000000 30 H 8.393399 8.427702 7.839823 2.476921 0.000000 31 H 10.226701 10.112271 9.001861 4.285097 2.474712 32 H 10.268920 9.918711 8.299505 4.949217 4.289339 33 H 8.470110 7.940023 6.085811 4.278291 4.951957 34 H 8.502981 6.255499 4.317898 8.028678 9.862758 35 H 8.259250 6.200141 4.113797 8.505802 10.492546 36 H 6.937462 4.689142 2.883666 7.519359 9.645461 37 H 8.966972 7.686626 5.480056 5.374217 6.356475 38 H 9.083815 7.992109 5.642194 6.218413 7.339715 39 H 10.361657 8.982315 6.606265 7.120844 7.975303 31 32 33 34 35 31 H 0.000000 32 H 2.475831 0.000000 33 H 4.292469 2.486010 0.000000 34 H 10.374849 9.227171 7.246917 0.000000 35 H 10.929438 9.543513 7.311524 1.761501 0.000000 36 H 10.452568 9.433124 7.250905 1.761726 1.763657 37 H 5.940269 4.317949 2.699028 5.034883 5.427532 38 H 6.761028 4.733094 2.703849 5.484845 5.303167 39 H 7.206441 5.230382 3.831356 5.262447 5.448978 36 37 38 39 36 H 0.000000 37 H 5.556116 0.000000 38 H 5.803410 1.772657 0.000000 39 H 6.099530 1.775062 1.773446 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2828669 0.2176352 0.1457213 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2054.1268294669 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2054.0957840773 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.45117542 A.U. after 7 cycles Convg = 0.5915D-08 -V/T = 2.0027 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13778074D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000284483 -0.000291896 0.000323034 2 16 0.003183480 -0.001328425 -0.000746483 3 7 -0.001017529 0.001263412 -0.000592783 4 6 -0.002283729 -0.004970971 -0.007989881 5 6 -0.000473204 -0.001497076 -0.002838103 6 13 -0.001435729 0.001136598 0.001959263 7 8 -0.001152748 0.000117802 -0.002141410 8 6 0.000162425 -0.000201316 -0.000079506 9 6 0.000144149 -0.000126361 -0.000032356 10 6 0.000088873 0.000071264 -0.000005351 11 6 -0.000065199 0.000054077 0.000080004 12 6 -0.000437414 0.000002958 0.000338569 13 6 0.000242214 -0.000465053 -0.001183658 14 6 0.000375690 0.000278218 0.000259663 15 6 0.000017343 0.000154180 0.000502226 16 6 -0.000682990 0.000453991 0.000294638 17 6 -0.000970771 -0.000193123 -0.001112228 18 6 0.000495463 0.000184544 -0.000932237 19 8 0.000674476 0.000654719 -0.001732432 20 6 0.000836325 0.002453890 0.016366496 21 7 0.002414797 0.002165752 -0.000687059 22 6 0.000117597 0.000010320 0.000180305 23 1 0.000014362 -0.000028365 -0.000225258 24 1 0.000043938 -0.000014601 -0.000025247 25 1 0.000028705 -0.000011968 -0.000002412 26 1 0.000017021 0.000011012 -0.000000072 27 1 -0.000010307 0.000004877 0.000008374 28 1 -0.000093767 -0.000002486 0.000050972 29 1 0.000061974 -0.000018913 -0.000132067 30 1 0.000057683 0.000074818 0.000086492 31 1 0.000007043 0.000015826 0.000097755 32 1 -0.000090381 0.000069720 0.000099082 33 1 -0.000116714 -0.000017265 -0.000116508 34 1 0.000059298 0.000004264 -0.000058685 35 1 0.000054962 0.000018681 -0.000061522 36 1 0.000019240 -0.000001570 -0.000073884 37 1 0.000102042 -0.000054468 0.000045319 38 1 -0.000056871 0.000040383 -0.000010465 39 1 -0.000047265 -0.000017452 0.000087413 ------------------------------------------------------------------- Cartesian Forces: Max 0.016366496 RMS 0.001916294 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000244 Magnitude of corrector gradient = 0.0206880748 Magnitude of analytic gradient = 0.0207278928 Magnitude of difference = 0.0001059019 Angle between gradients (degrees)= 0.2715 Pt 51 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17239 NET REACTION COORDINATE UP TO THIS POINT = 1.72382 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.876970 -1.400577 -0.621908 2 16 0 1.135568 -0.010912 -1.491889 3 7 0 -0.491969 -0.050571 -1.125741 4 6 0 -0.974593 -0.767360 -0.164203 5 6 0 -2.423103 -0.783698 0.075073 6 13 0 1.289435 2.568336 0.434094 7 8 0 1.752433 1.204255 -0.776004 8 6 0 1.705058 -2.657614 -1.191916 9 6 0 2.240792 -3.765436 -0.551083 10 6 0 2.944322 -3.604739 0.638142 11 6 0 3.116543 -2.340178 1.188451 12 6 0 2.580449 -1.223140 0.559486 13 6 0 -2.959689 -1.678240 1.000592 14 6 0 -4.334407 -1.771220 1.156780 15 6 0 -5.173135 -0.962230 0.397361 16 6 0 -4.637411 -0.050365 -0.506381 17 6 0 -3.264754 0.042082 -0.667343 18 6 0 2.940073 3.245515 1.201645 19 8 0 0.142556 3.620752 -0.293921 20 6 0 -0.399944 0.524747 1.677960 21 7 0 0.299830 1.455100 1.622357 22 6 0 -1.163438 3.398288 -0.728624 23 1 0 -0.386320 -1.526020 0.353280 24 1 0 1.159393 -2.771448 -2.123176 25 1 0 2.114126 -4.750885 -0.982863 26 1 0 3.365845 -4.470863 1.134731 27 1 0 3.666662 -2.219077 2.113768 28 1 0 2.704103 -0.231203 0.974768 29 1 0 -2.296636 -2.293366 1.599605 30 1 0 -4.752625 -2.472037 1.869617 31 1 0 -6.248072 -1.039286 0.515240 32 1 0 -5.292642 0.584709 -1.090789 33 1 0 -2.827591 0.736917 -1.373767 34 1 0 2.719479 3.963080 1.999166 35 1 0 3.572294 3.759351 0.471418 36 1 0 3.541177 2.445154 1.647359 37 1 0 -1.748054 2.803467 -0.009866 38 1 0 -1.188060 2.864789 -1.690715 39 1 0 -1.676979 4.356759 -0.866254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.799365 0.000000 3 N 2.772767 1.668686 0.000000 4 C 2.956665 2.605329 1.292775 0.000000 5 C 4.399653 3.964430 2.389290 1.468230 0.000000 6 Al 4.148809 3.222671 3.530604 4.075617 5.014775 7 O 2.612357 1.539365 2.595043 3.420269 4.702275 8 C 1.390900 2.723846 3.409982 3.436537 4.707285 9 C 2.393730 4.025306 4.647412 4.413257 5.570884 10 C 2.754141 4.552386 5.248951 4.904322 6.089710 11 C 2.386796 4.066198 4.859953 4.587027 5.860880 12 C 1.386384 2.786632 3.695221 3.656471 5.046117 13 C 5.109097 5.075783 3.641462 2.475290 1.394531 14 C 6.471655 6.327303 4.789036 3.747144 2.407982 15 C 7.136879 6.653871 5.006423 4.240411 2.774603 16 C 6.653839 5.856626 4.191455 3.747987 2.403961 17 C 5.340473 4.477222 2.811947 2.480561 1.393366 18 C 5.103107 4.595180 5.297152 5.770036 6.802012 19 O 5.322548 3.950972 3.817481 4.529942 5.110571 20 C 3.765714 3.562677 2.863599 2.322354 2.893864 21 N 3.959670 3.542058 3.232032 3.123344 3.849762 22 C 5.681952 4.182182 3.535987 4.207952 4.440911 23 H 2.467632 2.831314 2.091797 1.090605 2.185618 24 H 2.155923 2.831898 3.335422 3.522476 4.649486 25 H 3.378031 4.866624 5.376346 5.106746 6.119170 26 H 3.837862 5.635994 6.287404 5.851715 6.944780 27 H 3.369995 4.927798 5.700092 5.370092 6.580412 28 H 2.144985 2.931420 3.828791 3.888126 5.234782 29 H 4.811567 5.152373 3.964147 2.680953 2.149253 30 H 7.162908 7.213021 5.743592 4.616912 3.390804 31 H 8.212183 7.720380 6.066556 5.324019 3.858687 32 H 7.454163 6.468193 4.842650 4.618679 3.386152 33 H 5.221788 4.034827 2.477253 2.675724 2.138930 34 H 6.028986 5.521671 6.015633 6.379921 7.258111 35 H 5.540248 4.899703 5.795227 6.447426 7.532673 36 H 4.765376 4.655544 5.494087 5.830453 6.962054 37 H 5.584745 4.293296 3.311866 3.656893 3.651117 38 H 5.360047 3.702490 3.050092 3.945670 4.237310 39 H 6.770316 5.232436 4.571230 5.219466 5.278930 6 7 8 9 10 6 Al 0.000000 7 O 1.881335 0.000000 8 C 5.488826 3.884490 0.000000 9 C 6.480149 4.998692 1.387425 0.000000 10 C 6.394306 5.152362 2.404565 1.391055 0.000000 11 C 5.291587 4.275849 2.785535 2.413355 1.389826 12 C 4.007210 2.891607 2.427228 2.794996 2.410519 13 C 6.034020 5.802514 5.246536 5.814559 6.220942 14 C 7.140142 7.045476 6.540429 7.080038 7.524007 15 C 7.364174 7.350778 7.260143 7.982721 8.540137 16 C 6.547488 6.517429 6.891634 7.817508 8.451401 17 C 5.323135 5.151176 5.680015 6.694904 7.318211 18 C 1.942243 3.080312 6.488553 7.260474 6.873393 19 O 1.718406 2.943393 6.531898 7.682741 7.805534 20 C 2.928731 3.334126 4.774374 5.508883 5.414610 21 N 1.905409 2.815157 5.177762 5.978727 5.793444 22 C 2.838543 3.649429 6.716909 7.933426 8.233112 23 H 4.424753 3.647458 2.835842 3.568553 3.936419 24 H 5.921979 4.239432 1.085335 2.151490 3.391934 25 H 7.500592 5.969699 2.143087 1.083322 2.151867 26 H 7.372428 6.201691 3.385170 2.146006 1.083722 27 H 5.602842 4.871782 3.868818 3.394962 2.149258 28 H 3.182929 2.455894 3.402952 3.877329 3.398789 29 H 6.152599 5.854215 4.892732 5.232658 5.487418 30 H 7.998286 7.926551 7.149063 7.512693 7.876709 31 H 8.356767 8.408857 8.293712 8.979408 9.544463 32 H 7.041576 7.079266 7.713021 8.715943 9.401503 33 H 4.855138 4.642450 5.665759 6.829092 7.497515 34 H 2.537673 4.030863 7.419275 8.152477 7.692518 35 H 2.575141 3.375866 6.886995 7.709788 7.392697 36 H 2.560766 3.257625 6.121361 6.715325 6.162464 37 H 3.078755 3.924010 6.568457 7.704174 7.968902 38 H 3.277298 3.498652 6.254268 7.550872 8.022153 39 H 3.699861 4.659108 7.793951 9.023210 9.327652 11 12 13 14 15 11 C 0.000000 12 C 1.389521 0.000000 13 C 6.115067 5.576273 0.000000 14 C 7.472709 6.962212 1.386683 0.000000 15 C 8.440576 7.759667 2.403310 1.390916 0.000000 16 C 8.260720 7.389789 2.781312 2.412313 1.391131 17 C 7.059751 6.105104 2.415487 2.785614 2.405027 18 C 5.588495 4.528860 7.687065 8.836724 9.174755 19 O 6.824567 5.489528 6.275269 7.156891 7.052529 20 C 4.562137 3.631644 3.444456 4.585095 5.160851 21 N 4.746186 3.674764 4.563866 5.665868 6.107163 22 C 7.411033 6.085517 5.655780 6.350874 6.029894 23 H 3.691938 2.989310 2.657897 4.036475 4.820104 24 H 3.870827 3.407833 5.283926 6.476142 7.051758 25 H 3.395726 3.878309 6.254506 7.418899 8.328451 26 H 2.145893 3.390495 6.915860 8.159807 9.261123 27 H 1.083286 2.141855 6.740935 8.070534 9.092180 28 H 2.159524 1.082445 5.845779 7.207317 7.932130 29 H 5.428973 5.100313 1.084820 2.149707 3.389920 30 H 7.899694 7.553156 2.144746 1.083599 2.150322 31 H 9.478478 8.830547 3.384862 2.146955 1.084123 32 H 9.190445 8.244834 3.864904 3.394139 2.149858 33 H 7.167022 6.068458 3.389398 3.868451 3.394933 34 H 6.367573 5.384133 8.066882 9.129574 9.440223 35 H 6.158417 5.081017 8.515528 9.673306 9.938880 36 H 4.826004 3.944978 7.725409 8.946692 9.439915 37 H 7.180345 5.939163 4.751292 5.383126 5.106612 38 H 7.342403 5.998019 5.569642 6.284927 5.906518 39 H 8.488147 7.161962 6.446059 6.979020 6.489336 16 17 18 19 20 16 C 0.000000 17 C 1.385151 0.000000 18 C 8.437917 7.228760 0.000000 19 O 6.030781 4.955409 3.194311 0.000000 20 C 4.801898 3.733704 4.334185 3.710507 0.000000 21 N 5.583395 4.466050 3.217680 2.896015 1.165475 22 C 4.900111 3.960228 4.537409 1.394302 3.825154 23 H 4.581305 3.433074 5.878108 5.214196 2.441436 24 H 6.604639 5.441367 7.101344 6.726094 5.267358 25 H 8.240460 7.211410 8.330466 8.628211 6.421279 26 H 9.289034 8.220644 7.728405 8.826374 6.279521 27 H 8.973635 7.803329 5.587635 7.233249 4.925017 28 H 7.491618 6.196649 3.492094 4.796734 3.271246 29 H 3.865935 3.395676 7.632869 6.671723 3.397843 30 H 3.394574 3.869201 9.608027 8.109609 5.288031 31 H 2.148465 3.386451 10.161333 7.950524 6.164310 32 H 1.083595 2.141514 8.950571 6.276458 5.622104 33 H 2.155834 1.083025 6.796451 4.278357 3.905319 34 H 8.746961 7.635151 1.095263 3.466406 4.653612 35 H 9.103257 7.865118 1.094058 3.516825 5.262802 36 H 8.817909 7.579795 1.095702 4.086713 4.384214 37 H 4.091365 3.218369 4.862273 2.079194 3.139860 38 H 4.668918 3.650702 5.054916 2.071968 4.176708 39 H 5.321317 4.601852 5.179598 2.044499 4.773694 21 22 23 24 25 21 N 0.000000 22 C 3.382934 0.000000 23 H 3.311863 5.101298 0.000000 24 H 5.712405 6.738394 3.173822 0.000000 25 H 6.970874 8.787268 4.293863 2.475883 0.000000 26 H 6.689938 9.268767 4.833374 4.286070 2.475766 27 H 5.007656 7.934977 4.472841 4.954110 4.290635 28 H 3.007245 5.570694 3.407860 4.293742 4.960636 29 H 4.559951 6.252976 2.406544 5.102136 5.671275 30 H 6.403971 7.354851 4.717928 7.140308 7.777021 31 H 7.093849 6.862417 5.884156 8.051843 9.270741 32 H 6.276502 5.009762 5.532857 7.345636 9.129097 33 H 4.390137 3.204451 3.750118 5.363421 7.395224 34 H 3.505231 4.778794 6.518063 8.048691 9.229958 35 H 4.164523 4.898737 6.604523 7.430030 8.755873 36 H 3.389272 5.356040 5.733245 6.863145 7.793428 37 H 2.945517 1.101000 4.553092 6.633174 8.539987 38 H 3.895828 1.100384 4.909165 6.120843 8.330905 39 H 4.303554 1.096053 6.144929 7.774072 9.865863 26 27 28 29 30 26 H 0.000000 27 H 2.473771 0.000000 28 H 4.293973 2.485052 0.000000 29 H 6.084513 5.985884 5.445212 0.000000 30 H 8.393147 8.426624 7.837403 2.477238 0.000000 31 H 10.226774 10.111833 9.000312 4.285139 2.474566 32 H 10.270401 9.919654 8.299408 4.949503 4.289442 33 H 8.471847 7.942048 6.087077 4.278489 4.952039 34 H 8.502731 6.255346 4.317597 8.028958 9.862040 35 H 8.259481 6.200631 4.114808 8.506029 10.492351 36 H 6.937206 4.689172 2.883741 7.519037 9.644445 37 H 8.965374 7.684720 5.477265 5.372991 6.355379 38 H 9.084767 7.993004 5.642597 6.217853 7.339196 39 H 10.361512 8.982018 6.605501 7.119592 7.973522 31 32 33 34 35 31 H 0.000000 32 H 2.475790 0.000000 33 H 4.292195 2.485904 0.000000 34 H 10.375099 9.227962 7.249468 0.000000 35 H 10.930162 9.544942 7.314256 1.761480 0.000000 36 H 10.452388 9.433719 7.253032 1.761549 1.763780 37 H 5.940762 4.319188 2.701157 5.033862 5.426919 38 H 6.761048 4.733526 2.704876 5.485464 5.304340 39 H 7.205604 5.229895 3.832066 5.262552 5.449874 36 37 38 39 36 H 0.000000 37 H 5.554345 0.000000 38 H 5.803836 1.772739 0.000000 39 H 6.099314 1.775154 1.773345 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2826372 0.2175211 0.1456883 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2053.4789386266 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2053.4479006346 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.45218713 A.U. after 11 cycles Convg = 0.5157D-08 -V/T = 2.0027 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13515354D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000286837 -0.000282488 0.000337340 2 16 0.003042524 -0.001350537 -0.000821854 3 7 -0.000842853 0.001301374 -0.000890279 4 6 -0.002100186 -0.004714184 -0.007324146 5 6 -0.000538749 -0.001589673 -0.002992309 6 13 -0.001398571 0.001195027 0.001817840 7 8 -0.001112521 0.000218932 -0.002130351 8 6 0.000171193 -0.000205000 -0.000067766 9 6 0.000158430 -0.000127094 -0.000029577 10 6 0.000099107 0.000066765 0.000003742 11 6 -0.000076370 0.000047743 0.000103439 12 6 -0.000467313 -0.000011965 0.000364523 13 6 0.000265106 -0.000490763 -0.001294864 14 6 0.000384062 0.000304914 0.000269903 15 6 0.000011981 0.000182289 0.000559625 16 6 -0.000718218 0.000468732 0.000318012 17 6 -0.001007500 -0.000225372 -0.001189727 18 6 0.000490238 0.000190913 -0.000953630 19 8 0.000700739 0.000676011 -0.001779550 20 6 0.001564887 0.003247472 0.016449688 21 7 0.001583690 0.001016612 -0.000545954 22 6 0.000118084 0.000015002 0.000173230 23 1 -0.000085945 -0.000031605 -0.000355338 24 1 0.000046189 -0.000013100 -0.000024892 25 1 0.000031651 -0.000013227 -0.000002752 26 1 0.000019584 0.000011248 0.000000076 27 1 -0.000010391 0.000003721 0.000010769 28 1 -0.000099117 -0.000000566 0.000055072 29 1 0.000066113 -0.000033399 -0.000151825 30 1 0.000063916 0.000080126 0.000092196 31 1 0.000007593 0.000019058 0.000109095 32 1 -0.000097484 0.000074780 0.000107372 33 1 -0.000124059 -0.000023236 -0.000130979 34 1 0.000071766 0.000008338 -0.000063611 35 1 0.000048258 0.000014781 -0.000074458 36 1 0.000022593 -0.000000174 -0.000083571 37 1 0.000106918 -0.000054532 0.000047308 38 1 -0.000059864 0.000041132 -0.000005333 39 1 -0.000048645 -0.000018056 0.000093538 ------------------------------------------------------------------- Cartesian Forces: Max 0.016449688 RMS 0.001893219 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.876966 -1.400577 -0.621899 2 16 0 1.135551 -0.010917 -1.491905 3 7 0 -0.491922 -0.050566 -1.125826 4 6 0 -0.974541 -0.767228 -0.164018 5 6 0 -2.423123 -0.783740 0.074990 6 13 0 1.289438 2.568348 0.434071 7 8 0 1.752441 1.204291 -0.776007 8 6 0 1.705065 -2.657617 -1.191911 9 6 0 2.240800 -3.765439 -0.551081 10 6 0 2.944328 -3.604740 0.638146 11 6 0 3.116536 -2.340181 1.188464 12 6 0 2.580432 -1.223146 0.559503 13 6 0 -2.959682 -1.678259 1.000532 14 6 0 -4.334398 -1.771206 1.156788 15 6 0 -5.173138 -0.962215 0.397393 16 6 0 -4.637435 -0.050356 -0.506368 17 6 0 -3.264779 0.042065 -0.667390 18 6 0 2.940075 3.245519 1.201627 19 8 0 0.142568 3.620761 -0.293946 20 6 0 -0.399823 0.524816 1.678066 21 7 0 0.299709 1.454923 1.622421 22 6 0 -1.163438 3.398290 -0.728624 23 1 0 -0.386513 -1.526278 0.352927 24 1 0 1.159413 -2.771443 -2.123178 25 1 0 2.114147 -4.750889 -0.982863 26 1 0 3.365862 -4.470860 1.134732 27 1 0 3.666657 -2.219081 2.113781 28 1 0 2.704069 -0.231206 0.974792 29 1 0 -2.296615 -2.293428 1.599490 30 1 0 -4.752590 -2.472001 1.869661 31 1 0 -6.248070 -1.039259 0.515318 32 1 0 -5.292686 0.584741 -1.090731 33 1 0 -2.827638 0.736885 -1.373845 34 1 0 2.719552 3.963108 1.999141 35 1 0 3.572256 3.759327 0.471341 36 1 0 3.541201 2.445157 1.647301 37 1 0 -1.748020 2.803450 -0.009855 38 1 0 -1.188081 2.864799 -1.690709 39 1 0 -1.676996 4.356756 -0.866206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.799377 0.000000 3 N 2.772742 1.668608 0.000000 4 C 2.956666 2.605336 1.292904 0.000000 5 C 4.399649 3.964414 2.389360 1.468261 0.000000 6 Al 4.148810 3.222681 3.530614 4.075461 5.014832 7 O 2.612391 1.539414 2.595035 3.420212 4.702319 8 C 1.390904 2.723850 3.409960 3.436629 4.707270 9 C 2.393734 4.025314 4.647406 4.413332 5.570877 10 C 2.754144 4.552400 5.248958 4.904331 6.089722 11 C 2.386798 4.066220 4.859963 4.586970 5.860901 12 C 1.386383 2.786656 3.695218 3.656388 5.046127 13 C 5.109066 5.075746 3.641514 2.475265 1.394521 14 C 6.471642 6.327285 4.789108 3.747151 2.407976 15 C 7.136882 6.653868 5.006504 4.240450 2.774595 16 C 6.653861 5.856638 4.191540 3.748054 2.403956 17 C 5.340490 4.477224 2.812025 2.480631 1.393365 18 C 5.103103 4.595193 5.297152 5.769865 6.802069 19 O 5.322549 3.950976 3.817492 4.529820 5.110628 20 C 3.765733 3.562738 2.863802 2.322273 2.894118 21 N 3.959620 3.542082 3.232033 3.122985 3.849672 22 C 5.681951 4.182182 3.536002 4.207850 4.440943 23 H 2.467676 2.831325 2.091781 1.090488 2.185496 24 H 2.155921 2.831886 3.335384 3.522633 4.649459 25 H 3.378038 4.866632 5.376343 5.106863 6.119162 26 H 3.837865 5.636009 6.287417 5.851729 6.944801 27 H 3.369999 4.927825 5.700113 5.370006 6.580449 28 H 2.144982 2.931445 3.828784 3.887979 5.234792 29 H 4.811500 5.152314 3.964176 2.680881 2.149247 30 H 7.162879 7.212993 5.743656 4.616899 3.390794 31 H 8.212188 7.720382 6.066639 5.324060 3.858678 32 H 7.454207 6.468229 4.842746 4.618766 3.386154 33 H 5.221826 4.034850 2.477330 2.675820 2.138938 34 H 6.029007 5.521716 6.015694 6.379786 7.258240 35 H 5.540197 4.899654 5.795150 6.447227 7.532670 36 H 4.765355 4.655541 5.494083 5.830284 6.962119 37 H 5.584708 4.293264 3.311885 3.656744 3.651150 38 H 5.360065 3.702504 3.050096 3.945632 4.237318 39 H 6.770319 5.232446 4.571246 5.219361 5.278945 6 7 8 9 10 6 Al 0.000000 7 O 1.881306 0.000000 8 C 5.488831 3.884527 0.000000 9 C 6.480160 4.998729 1.387424 0.000000 10 C 6.394319 5.152397 2.404563 1.391056 0.000000 11 C 5.291602 4.275883 2.785534 2.413356 1.389825 12 C 4.007222 2.891644 2.427226 2.794995 2.410517 13 C 6.034034 5.802524 5.246505 5.814536 6.220931 14 C 7.140139 7.045488 6.540430 7.080043 7.524008 15 C 7.364177 7.350800 7.260161 7.982740 8.540149 16 C 6.547508 6.517466 6.891668 7.817542 8.451431 17 C 5.323177 5.151220 5.680031 6.694925 7.318239 18 C 1.942243 3.080280 6.488551 7.260475 6.873396 19 O 1.718398 2.943366 6.531904 7.682750 7.805544 20 C 2.928677 3.334127 4.774432 5.508926 5.414610 21 N 1.905637 2.815262 5.177690 5.978639 5.793358 22 C 2.838532 3.649415 6.716915 7.933434 8.233117 23 H 4.425083 3.647687 2.835692 3.568451 3.936477 24 H 5.921976 4.239459 1.085334 2.151492 3.391934 25 H 7.500605 5.969739 2.143091 1.083323 2.151866 26 H 7.372443 6.201724 3.385169 2.146007 1.083722 27 H 5.602863 4.871814 3.868819 3.394963 2.149257 28 H 3.182933 2.455920 3.402952 3.877332 3.398791 29 H 6.152628 5.854219 4.892647 5.232581 5.487368 30 H 7.998258 7.926545 7.149055 7.512688 7.876692 31 H 8.356761 8.408878 8.293737 8.979431 9.544473 32 H 7.041596 7.079316 7.713082 8.716003 9.401551 33 H 4.855217 4.642522 5.665787 6.829124 7.497560 34 H 2.537721 4.030859 7.419299 8.152501 7.692539 35 H 2.575088 3.375768 6.886942 7.709748 7.392671 36 H 2.560769 3.257580 6.121341 6.715312 6.162459 37 H 3.078716 3.923968 6.568432 7.704149 7.968872 38 H 3.277297 3.498663 6.254292 7.550896 8.022176 39 H 3.699845 4.659100 7.793962 9.023219 9.327654 11 12 13 14 15 11 C 0.000000 12 C 1.389520 0.000000 13 C 6.115054 5.576244 0.000000 14 C 7.472695 6.962183 1.386687 0.000000 15 C 8.440573 7.759652 2.403307 1.390910 0.000000 16 C 8.260740 7.389799 2.781308 2.412312 1.391132 17 C 7.059779 6.105122 2.415484 2.785617 2.405031 18 C 5.588502 4.528867 7.687078 8.836714 9.174750 19 O 6.824577 5.489535 6.275288 7.156897 7.052542 20 C 4.562094 3.631594 3.444629 4.585230 5.161000 21 N 4.746119 3.674717 4.563683 5.665658 6.106988 22 C 7.411036 6.085516 5.655777 6.350863 6.029893 23 H 3.692142 2.989536 2.657760 4.036333 4.819950 24 H 3.870826 3.407829 5.283896 6.476157 7.051793 25 H 3.395726 3.878309 6.254490 7.418918 8.328486 26 H 2.145890 3.390492 6.915861 8.159817 9.261143 27 H 1.083287 2.141857 6.740933 8.070522 9.092177 28 H 2.159527 1.082449 5.845742 7.207271 7.932096 29 H 5.428935 5.100261 1.084823 2.149712 3.389919 30 H 7.899656 7.553103 2.144745 1.083598 2.150322 31 H 9.478470 8.830528 3.384857 2.146945 1.084123 32 H 9.190480 8.244860 3.864901 3.394134 2.149855 33 H 7.167076 6.068507 3.389399 3.868456 3.394936 34 H 6.367593 5.384157 8.066966 9.129630 9.440284 35 H 6.158404 5.080996 8.515491 9.673253 9.938830 36 H 4.826005 3.944975 7.725435 8.946697 9.439923 37 H 7.180307 5.939119 4.751286 5.383112 5.106615 38 H 7.342424 5.998037 5.569626 6.284911 5.906512 39 H 8.488144 7.161959 6.446038 6.978984 6.489310 16 17 18 19 20 16 C 0.000000 17 C 1.385155 0.000000 18 C 8.437932 7.228801 0.000000 19 O 6.030809 4.955456 3.194306 0.000000 20 C 4.802076 3.733924 4.334067 3.710512 0.000000 21 N 5.583279 4.465980 3.217892 2.896206 1.165136 22 C 4.900123 3.960256 4.537403 1.394307 3.825195 23 H 4.581165 3.432952 5.878480 5.214440 2.441958 24 H 6.604683 5.441380 7.101333 6.726094 5.267447 25 H 8.240505 7.211434 8.330468 8.628224 6.421343 26 H 9.289070 8.220677 7.728407 8.826385 6.279520 27 H 8.973656 7.803365 5.587648 7.233265 4.924945 28 H 7.491611 6.196660 3.492102 4.796732 3.271133 29 H 3.865935 3.395676 7.632899 6.671757 3.398012 30 H 3.394575 3.869204 9.607986 8.109594 5.288119 31 H 2.148469 3.386456 10.161317 7.950532 6.164439 32 H 1.083597 2.141523 8.950587 6.276486 5.622272 33 H 2.155836 1.083026 6.796530 4.278440 3.905563 34 H 8.747042 7.635260 1.095259 3.466453 4.653541 35 H 9.103220 7.865100 1.094061 3.516763 5.262667 36 H 8.817934 7.579842 1.095700 4.086709 4.384099 37 H 4.091388 3.218409 4.862237 2.079189 3.139886 38 H 4.668923 3.650711 5.054921 2.071968 4.176784 39 H 5.321308 4.601863 5.179588 2.044501 4.773705 21 22 23 24 25 21 N 0.000000 22 C 3.383029 0.000000 23 H 3.312111 5.101444 0.000000 24 H 5.712335 6.738399 3.173549 0.000000 25 H 6.970781 8.787281 4.293687 2.475892 0.000000 26 H 6.689846 9.268774 4.833436 4.286072 2.475765 27 H 5.007603 7.934983 4.473117 4.954109 4.290634 28 H 3.007225 5.570681 3.408171 4.293738 4.960640 29 H 4.559776 6.252987 2.406435 5.102047 5.671198 30 H 6.403717 7.354822 4.717786 7.140323 7.777037 31 H 7.093662 6.862413 5.883996 8.051890 9.270783 32 H 6.276408 5.009777 5.532729 7.345713 9.129171 33 H 4.390158 3.204519 3.750032 5.363436 7.395254 34 H 3.505503 4.778843 6.518514 8.048710 9.229984 35 H 4.164711 4.898680 6.604808 7.429960 8.755830 36 H 3.389461 5.356035 5.733641 6.863115 7.793415 37 H 2.945512 1.100999 4.553225 6.633154 8.539971 38 H 3.895908 1.100376 4.909228 6.120865 8.330934 39 H 4.303634 1.096051 6.145057 7.774086 9.865879 26 27 28 29 30 26 H 0.000000 27 H 2.473767 0.000000 28 H 4.293974 2.485059 0.000000 29 H 6.084476 5.985870 5.445167 0.000000 30 H 8.393141 8.426583 7.837329 2.477236 0.000000 31 H 10.226791 10.111820 9.000271 4.285134 2.474562 32 H 10.270455 9.919685 8.299413 4.949504 4.289440 33 H 8.471896 7.942113 6.087125 4.278493 4.952042 34 H 8.502749 6.255367 4.317616 8.029066 9.862064 35 H 8.259459 6.200636 4.114798 8.506010 10.492274 36 H 6.937201 4.689185 2.883743 7.519079 9.644421 37 H 8.965347 7.684685 5.477204 5.372998 6.355345 38 H 9.084790 7.993026 5.642604 6.217842 7.339169 39 H 10.361514 8.982015 6.605483 7.119588 7.973467 31 32 33 34 35 31 H 0.000000 32 H 2.475788 0.000000 33 H 4.292200 2.485913 0.000000 34 H 10.375147 9.228036 7.249612 0.000000 35 H 10.930104 9.544908 7.314268 1.761477 0.000000 36 H 10.452386 9.433744 7.253111 1.761554 1.763772 37 H 5.940764 4.319216 2.701247 5.033892 5.426839 38 H 6.761044 4.733543 2.704916 5.485515 5.304286 39 H 7.205575 5.229888 3.832119 5.262586 5.449826 36 37 38 39 36 H 0.000000 37 H 5.554313 0.000000 38 H 5.803836 1.772728 0.000000 39 H 6.099304 1.775146 1.773352 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2826360 0.2175202 0.1456884 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2053.4766372163 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2053.4455991842 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.45218788 A.U. after 8 cycles Convg = 0.3693D-08 -V/T = 2.0027 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13521252D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000287279 -0.000283216 0.000335866 2 16 0.003060551 -0.001334028 -0.000819230 3 7 -0.000887163 0.001262638 -0.000778358 4 6 -0.002145065 -0.004661866 -0.007496641 5 6 -0.000509860 -0.001556002 -0.002961406 6 13 -0.001410603 0.001170157 0.001833581 7 8 -0.001119671 0.000202900 -0.002128525 8 6 0.000171192 -0.000201185 -0.000068077 9 6 0.000159402 -0.000127958 -0.000028267 10 6 0.000099415 0.000066207 0.000003959 11 6 -0.000076491 0.000047217 0.000103677 12 6 -0.000467470 -0.000007682 0.000364503 13 6 0.000257506 -0.000498708 -0.001292421 14 6 0.000389387 0.000299509 0.000267136 15 6 0.000010226 0.000185056 0.000561541 16 6 -0.000715893 0.000465733 0.000314396 17 6 -0.001008672 -0.000225169 -0.001192903 18 6 0.000488831 0.000189830 -0.000954592 19 8 0.000698039 0.000673212 -0.001773742 20 6 0.001113004 0.002630984 0.016448975 21 7 0.002051543 0.001639144 -0.000610350 22 6 0.000116718 0.000014884 0.000178944 23 1 -0.000029815 -0.000050516 -0.000286671 24 1 0.000045800 -0.000013604 -0.000025205 25 1 0.000031395 -0.000012340 -0.000002772 26 1 0.000019440 0.000010933 -0.000000020 27 1 -0.000010965 0.000003821 0.000010464 28 1 -0.000098395 -0.000003059 0.000053953 29 1 0.000064717 -0.000028773 -0.000149063 30 1 0.000062708 0.000078807 0.000091437 31 1 0.000006989 0.000020545 0.000109280 32 1 -0.000096038 0.000073549 0.000106251 33 1 -0.000122812 -0.000022064 -0.000127618 34 1 0.000070768 0.000008817 -0.000062232 35 1 0.000047355 0.000014398 -0.000073817 36 1 0.000022921 -0.000000937 -0.000082310 37 1 0.000105743 -0.000054671 0.000047073 38 1 -0.000059060 0.000040734 -0.000008740 39 1 -0.000048395 -0.000017295 0.000091926 ------------------------------------------------------------------- Cartesian Forces: Max 0.016448975 RMS 0.001893924 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000033 Magnitude of corrector gradient = 0.0204759373 Magnitude of analytic gradient = 0.0204859208 Magnitude of difference = 0.0000202234 Angle between gradients (degrees)= 0.0492 Pt 52 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17242 NET REACTION COORDINATE UP TO THIS POINT = 1.89624 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.876589 -1.400945 -0.621458 2 16 0 1.137050 -0.011563 -1.492312 3 7 0 -0.492915 -0.049161 -1.126664 4 6 0 -0.977327 -0.773259 -0.173797 5 6 0 -2.423777 -0.785751 0.071115 6 13 0 1.288616 2.569024 0.435127 7 8 0 1.751345 1.204491 -0.778098 8 6 0 1.705292 -2.657877 -1.191997 9 6 0 2.241014 -3.765605 -0.551116 10 6 0 2.944462 -3.604655 0.638154 11 6 0 3.116430 -2.340121 1.188607 12 6 0 2.579811 -1.223157 0.559988 13 6 0 -2.959343 -1.678925 0.998808 14 6 0 -4.333882 -1.770816 1.157133 15 6 0 -5.173128 -0.961957 0.398150 16 6 0 -4.638380 -0.049749 -0.505956 17 6 0 -3.266107 0.041758 -0.668975 18 6 0 2.940712 3.245768 1.200369 19 8 0 0.143255 3.621425 -0.295693 20 6 0 -0.398427 0.528096 1.699563 21 7 0 0.302045 1.456798 1.621745 22 6 0 -1.163286 3.398311 -0.728387 23 1 0 -0.386896 -1.526769 0.348720 24 1 0 1.160128 -2.771657 -2.123566 25 1 0 2.114641 -4.751078 -0.982909 26 1 0 3.366170 -4.470693 1.134731 27 1 0 3.666478 -2.219023 2.113952 28 1 0 2.702539 -0.231256 0.975638 29 1 0 -2.295606 -2.293864 1.597159 30 1 0 -4.751603 -2.470782 1.871077 31 1 0 -6.247964 -1.038900 0.517067 32 1 0 -5.294192 0.585882 -1.089081 33 1 0 -2.829558 0.736554 -1.375837 34 1 0 2.720668 3.963251 1.998159 35 1 0 3.572977 3.759546 0.470160 36 1 0 3.541563 2.445146 1.646003 37 1 0 -1.746380 2.802601 -0.009121 38 1 0 -1.189000 2.865441 -1.690848 39 1 0 -1.677747 4.356491 -0.864782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.798801 0.000000 3 N 2.774365 1.670897 0.000000 4 C 2.956218 2.605619 1.291096 0.000000 5 C 4.399008 3.965244 2.388612 1.467091 0.000000 6 Al 4.150028 3.224503 3.530996 4.083643 5.016859 7 O 2.613143 1.538261 2.594194 3.423788 4.702538 8 C 1.390948 2.723245 3.412006 3.432924 4.706328 9 C 2.393611 4.024602 4.649471 4.410695 5.570187 10 C 2.753782 4.551475 5.250874 4.904742 6.089806 11 C 2.386545 4.065397 4.861723 4.590213 5.861634 12 C 1.386342 2.785939 3.696581 3.659792 5.046406 13 C 5.107717 5.076042 3.641020 2.474595 1.394706 14 C 6.470714 6.328161 4.788826 3.746059 2.407964 15 C 7.136583 6.655481 5.006260 4.238805 2.774334 16 C 6.654614 5.859176 4.191677 3.746612 2.403992 17 C 5.341439 4.479790 2.812177 2.479510 1.393566 18 C 5.103269 4.594990 5.297304 5.778576 6.804858 19 O 5.323041 3.951978 3.816861 4.536938 5.113453 20 C 3.779422 3.582874 2.886124 2.353323 2.912058 21 N 3.959525 3.542692 3.233207 3.135908 3.855332 22 C 5.682001 4.183583 3.534556 4.212380 4.442343 23 H 2.465855 2.829780 2.090771 1.090601 2.185191 24 H 2.156037 2.831454 3.337416 3.516235 4.648099 25 H 3.377974 4.866023 5.378479 5.102742 6.118172 26 H 3.837500 5.635084 6.289387 5.852285 6.945039 27 H 3.369782 4.927071 5.701793 5.374845 6.581692 28 H 2.145013 2.930835 3.829329 3.893120 5.234954 29 H 4.809031 5.151394 3.963281 2.680744 2.149336 30 H 7.161718 7.213624 5.743441 4.616086 3.390865 31 H 8.211923 7.722141 6.066467 5.322356 3.858415 32 H 7.455619 6.471508 4.843238 4.617395 3.386254 33 H 5.223582 4.038221 2.477768 2.674919 2.139098 34 H 6.029051 5.521810 6.015903 6.389608 7.261669 35 H 5.540760 4.899623 5.795479 6.454942 7.535252 36 H 4.765074 4.654688 5.494203 5.838679 6.964499 37 H 5.583068 4.293430 3.309475 3.661330 3.652612 38 H 5.361294 3.705007 3.049220 3.947960 4.237971 39 H 6.770567 5.234193 4.569702 5.223254 5.279689 6 7 8 9 10 6 Al 0.000000 7 O 1.883609 0.000000 8 C 5.490140 3.884755 0.000000 9 C 6.481301 4.999315 1.387368 0.000000 10 C 6.395104 5.153366 2.404451 1.391081 0.000000 11 C 5.292290 4.277343 2.785598 2.413502 1.389826 12 C 4.007918 2.893149 2.427479 2.795242 2.410521 13 C 6.033901 5.801902 5.245645 5.813795 6.220403 14 C 7.139187 7.044683 6.540406 7.080011 7.523735 15 C 7.363649 7.350195 7.260673 7.983173 8.540299 16 C 6.547739 6.517343 6.893124 7.818932 8.452563 17 C 5.324623 5.151570 5.681232 6.696140 7.319568 18 C 1.942421 3.081516 6.488659 7.260622 6.873456 19 O 1.718575 2.942828 6.532454 7.683362 7.806091 20 C 2.934331 3.349303 4.789277 5.519789 5.420435 21 N 1.902217 2.814849 5.178494 5.979500 5.793800 22 C 2.837835 3.648341 6.717223 7.933624 8.233017 23 H 4.426096 3.647132 2.833808 3.567633 3.936918 24 H 5.923368 4.239054 1.085343 2.151476 3.391877 25 H 7.501802 5.970154 2.143076 1.083316 2.151914 26 H 7.373146 6.202765 3.385038 2.145974 1.083720 27 H 5.603398 4.873617 3.868869 3.395063 2.149247 28 H 3.183221 2.457993 3.403180 3.877577 3.398859 29 H 6.151800 5.853046 4.890714 5.230873 5.485998 30 H 7.996614 7.925534 7.149050 7.512675 7.876241 31 H 8.356068 8.408282 8.294352 8.979905 9.544551 32 H 7.041976 7.079476 7.715267 8.718038 9.403157 33 H 4.857663 4.643374 5.667524 6.830835 7.499437 34 H 2.537265 4.032115 7.419395 8.152551 7.692392 35 H 2.576214 3.377099 6.887259 7.710060 7.392882 36 H 2.560730 3.258892 6.121028 6.715072 6.162173 37 H 3.076217 3.921652 6.567348 7.702883 7.967175 38 H 3.278142 3.498213 6.255623 7.552137 8.023210 39 H 3.699204 4.658464 7.794445 9.023498 9.327565 11 12 13 14 15 11 C 0.000000 12 C 1.389507 0.000000 13 C 6.114591 5.575169 0.000000 14 C 7.472098 6.961010 1.386675 0.000000 15 C 8.440434 7.759025 2.403264 1.390914 0.000000 16 C 8.261624 7.390223 2.781672 2.412604 1.391218 17 C 7.061214 6.106154 2.415856 2.785722 2.404772 18 C 5.588665 4.528977 7.687904 8.836725 9.175124 19 O 6.825171 5.489898 6.276588 7.157634 7.053561 20 C 4.565300 3.638051 3.452577 4.589884 5.168337 21 N 4.746047 3.673922 4.566997 5.667908 6.109425 22 C 7.410833 6.085118 5.655736 6.350413 6.029913 23 H 3.693270 2.989676 2.657678 4.036309 4.819696 24 H 3.870895 3.408051 5.283306 6.476790 7.052956 25 H 3.395847 3.878549 6.253850 7.419245 8.329246 26 H 2.145835 3.390454 6.915530 8.159696 9.261393 27 H 1.083274 2.141822 6.740679 8.069830 9.091910 28 H 2.159624 1.082449 5.844073 7.205165 7.930545 29 H 5.427632 5.098218 1.084768 2.149830 3.389946 30 H 7.898657 7.551500 2.144781 1.083586 2.150291 31 H 9.478187 8.829802 3.384780 2.146881 1.084129 32 H 9.191732 8.245725 3.865250 3.394364 2.149958 33 H 7.169176 6.070351 3.389738 3.868570 3.394744 34 H 6.367456 5.383958 8.068171 9.129815 9.440853 35 H 6.158777 5.081514 8.516316 9.673431 9.939423 36 H 4.825840 3.944724 7.725840 8.946282 9.439879 37 H 7.178375 5.936880 4.750924 5.382515 5.106894 38 H 7.343424 5.998903 5.569527 6.284598 5.906451 39 H 8.487942 7.161651 6.445285 6.977613 6.488341 16 17 18 19 20 16 C 0.000000 17 C 1.384948 0.000000 18 C 8.438875 7.230818 0.000000 19 O 6.032060 4.957529 3.194540 0.000000 20 C 4.814086 3.751012 4.334141 3.720639 0.000000 21 N 5.586107 4.470061 3.215670 2.896100 1.165849 22 C 4.900496 3.961291 4.537199 1.394293 3.836416 23 H 4.581176 3.433051 5.880084 5.215384 2.459142 24 H 6.606673 5.442673 7.101298 6.726563 5.285241 25 H 8.242164 7.212648 8.330585 8.628873 6.432794 26 H 9.290287 8.222085 7.728460 8.826985 6.283241 27 H 8.974427 7.804906 5.587961 7.233971 4.923600 28 H 7.491139 6.197098 3.492410 4.796808 3.273633 29 H 3.866231 3.395935 7.633085 6.672449 3.401946 30 H 3.394777 3.869292 9.607315 8.109840 5.288935 31 H 2.148432 3.386147 10.161548 7.951534 6.170159 32 H 1.083583 2.141422 8.951548 6.277723 5.634571 33 H 2.155644 1.083037 6.799192 4.280982 3.925804 34 H 8.748162 7.637617 1.095294 3.467227 4.649538 35 H 9.104390 7.867188 1.094044 3.516903 5.265525 36 H 8.818554 7.581542 1.095723 4.086847 4.381948 37 H 4.092238 3.219819 4.860873 2.079258 3.148007 38 H 4.669103 3.651271 5.055522 2.071924 4.193218 39 H 5.320625 4.601972 5.179644 2.044561 4.782168 21 22 23 24 25 21 N 0.000000 22 C 3.382276 0.000000 23 H 3.316158 5.100918 0.000000 24 H 5.713448 6.738938 3.170997 0.000000 25 H 6.971905 8.787613 4.292679 2.475945 0.000000 26 H 6.690380 9.268679 4.834253 4.286006 2.475751 27 H 5.007328 7.934732 4.474942 4.954166 4.290694 28 H 3.004888 5.569746 3.408224 4.293918 4.960879 29 H 4.562440 6.252294 2.406286 5.100409 5.669650 30 H 6.405264 7.353875 4.717987 7.141166 7.777550 31 H 7.095875 6.862503 5.883747 8.053274 9.271643 32 H 6.278929 5.010413 5.532823 7.348569 9.131552 33 H 4.394450 3.206338 3.750110 5.365094 7.396865 34 H 3.503389 4.778945 6.520577 8.048782 9.230036 35 H 4.162667 4.898898 6.606094 7.430065 8.756077 36 H 3.387019 5.355545 5.735141 6.862647 7.793133 37 H 2.943969 1.101005 4.551889 6.632572 8.538959 38 H 3.896250 1.100428 4.908638 6.122297 8.332262 39 H 4.302396 1.096075 6.144236 7.774867 9.866305 26 27 28 29 30 26 H 0.000000 27 H 2.473677 0.000000 28 H 4.294012 2.485187 0.000000 29 H 6.083431 5.984908 5.442619 0.000000 30 H 8.392859 8.425346 7.834636 2.477549 0.000000 31 H 10.226940 10.111326 8.998560 4.285169 2.474414 32 H 10.272107 9.920712 8.299307 4.949783 4.289538 33 H 8.473808 7.944341 6.088529 4.278697 4.952142 34 H 8.502564 6.255276 4.317379 8.029651 9.861428 35 H 8.259616 6.201135 4.115783 8.506126 10.491815 36 H 6.936929 4.689248 2.883830 7.518853 9.643319 37 H 8.963669 7.682654 5.474205 5.371754 6.354139 38 H 9.085832 7.993995 5.643027 6.217235 7.338578 39 H 10.361386 8.981703 6.604655 7.118295 7.971522 31 32 33 34 35 31 H 0.000000 32 H 2.475745 0.000000 33 H 4.291949 2.485830 0.000000 34 H 10.375525 9.229066 7.252616 0.000000 35 H 10.930608 9.546207 7.317011 1.761451 0.000000 36 H 10.452173 9.434411 7.255480 1.761399 1.763871 37 H 5.941235 4.320547 2.703653 5.032971 5.425957 38 H 6.761057 4.734038 2.706072 5.486298 5.305262 39 H 7.204626 5.229386 3.832987 5.262806 5.450552 36 37 38 39 36 H 0.000000 37 H 5.552436 0.000000 38 H 5.804262 1.772803 0.000000 39 H 6.099056 1.775230 1.773271 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2824013 0.2174025 0.1456557 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2052.8115234224 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2052.7804931197 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.45317429 A.U. after 11 cycles Convg = 0.4786D-08 -V/T = 2.0027 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13237914D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000287257 -0.000271255 0.000343989 2 16 0.002881275 -0.001316775 -0.000888198 3 7 -0.000739299 0.001234394 -0.000978792 4 6 -0.001893870 -0.004103595 -0.006677438 5 6 -0.000564698 -0.001597433 -0.003052052 6 13 -0.001360777 0.001187465 0.001667661 7 8 -0.001065402 0.000291340 -0.002090642 8 6 0.000181824 -0.000200450 -0.000056043 9 6 0.000174486 -0.000125834 -0.000022610 10 6 0.000110442 0.000061561 0.000012866 11 6 -0.000091953 0.000041172 0.000126976 12 6 -0.000491400 -0.000022635 0.000391674 13 6 0.000273823 -0.000520804 -0.001397842 14 6 0.000400345 0.000317147 0.000270270 15 6 0.000004037 0.000218360 0.000621786 16 6 -0.000748818 0.000469224 0.000331942 17 6 -0.001030458 -0.000259941 -0.001264289 18 6 0.000478357 0.000192623 -0.000969936 19 8 0.000713939 0.000682856 -0.001795312 20 6 0.001711001 0.003178443 0.016084465 21 7 0.001252271 0.000538856 -0.000456859 22 6 0.000112676 0.000019967 0.000175737 23 1 -0.000071939 -0.000107942 -0.000343233 24 1 0.000047403 -0.000011430 -0.000023860 25 1 0.000033996 -0.000012431 -0.000002940 26 1 0.000021868 0.000010778 0.000000151 27 1 -0.000011570 0.000002668 0.000013075 28 1 -0.000100289 -0.000003593 0.000056569 29 1 0.000065630 -0.000041390 -0.000164108 30 1 0.000067804 0.000081783 0.000093410 31 1 0.000007882 0.000026438 0.000120600 32 1 -0.000099116 0.000075361 0.000111966 33 1 -0.000126394 -0.000027281 -0.000137064 34 1 0.000081146 0.000013154 -0.000064726 35 1 0.000037850 0.000009503 -0.000086342 36 1 0.000026123 -0.000000007 -0.000089798 37 1 0.000107019 -0.000053559 0.000045866 38 1 -0.000060067 0.000041634 -0.000003777 39 1 -0.000047891 -0.000018374 0.000096855 ------------------------------------------------------------------- Cartesian Forces: Max 0.016084465 RMS 0.001825306 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.876583 -1.400945 -0.621447 2 16 0 1.137034 -0.011571 -1.492333 3 7 0 -0.492865 -0.049162 -1.126756 4 6 0 -0.977245 -0.773050 -0.173542 5 6 0 -2.423806 -0.785802 0.071011 6 13 0 1.288615 2.569037 0.435104 7 8 0 1.751350 1.204532 -0.778109 8 6 0 1.705301 -2.657880 -1.191992 9 6 0 2.241025 -3.765608 -0.551113 10 6 0 2.944469 -3.604656 0.638159 11 6 0 3.116422 -2.340124 1.188621 12 6 0 2.579789 -1.223165 0.560009 13 6 0 -2.959333 -1.678950 0.998730 14 6 0 -4.333868 -1.770800 1.157143 15 6 0 -5.173131 -0.961938 0.398191 16 6 0 -4.638411 -0.049737 -0.505940 17 6 0 -3.266140 0.041737 -0.669037 18 6 0 2.940715 3.245773 1.200345 19 8 0 0.143272 3.621438 -0.295726 20 6 0 -0.398295 0.528164 1.699699 21 7 0 0.301899 1.456573 1.621794 22 6 0 -1.163286 3.398314 -0.728384 23 1 0 -0.387087 -1.527166 0.348349 24 1 0 1.160152 -2.771649 -2.123570 25 1 0 2.114667 -4.751082 -0.982910 26 1 0 3.366191 -4.470690 1.134732 27 1 0 3.666471 -2.219029 2.113968 28 1 0 2.702497 -0.231264 0.975669 29 1 0 -2.295583 -2.293941 1.597017 30 1 0 -4.751558 -2.470739 1.871128 31 1 0 -6.247961 -1.038860 0.517169 32 1 0 -5.294244 0.585922 -1.089010 33 1 0 -2.829615 0.736515 -1.375930 34 1 0 2.720763 3.963286 1.998129 35 1 0 3.572925 3.759514 0.470057 36 1 0 3.541595 2.445148 1.645931 37 1 0 -1.746340 2.802583 -0.009108 38 1 0 -1.189024 2.865455 -1.690840 39 1 0 -1.677765 4.356487 -0.864722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.798814 0.000000 3 N 2.774336 1.670817 0.000000 4 C 2.956215 2.605616 1.291222 0.000000 5 C 4.399006 3.965232 2.388685 1.467143 0.000000 6 Al 4.150031 3.224520 3.531012 4.083395 5.016930 7 O 2.613185 1.538313 2.594187 3.423677 4.702592 8 C 1.390951 2.723248 3.411979 3.433057 4.706313 9 C 2.393616 4.024610 4.649461 4.410808 5.570183 10 C 2.753785 4.551491 5.250878 4.904762 6.089826 11 C 2.386547 4.065421 4.861731 4.590133 5.861664 12 C 1.386342 2.785967 3.696574 3.659671 5.046422 13 C 5.107676 5.075999 3.641066 2.474581 1.394691 14 C 6.470694 6.328142 4.788897 3.746084 2.407953 15 C 7.136586 6.655483 5.006347 4.238870 2.774321 16 C 6.654642 5.859197 4.191773 3.746706 2.403984 17 C 5.341461 4.479800 2.812263 2.479604 1.393563 18 C 5.103262 4.595005 5.297308 5.778314 6.804931 19 O 5.323043 3.951985 3.816881 4.536740 5.113526 20 C 3.779451 3.582962 2.886364 2.353162 2.912358 21 N 3.959440 3.542694 3.233174 3.135388 3.855210 22 C 5.682000 4.183588 3.534580 4.212213 4.442383 23 H 2.465896 2.829856 2.090842 1.090572 2.185123 24 H 2.156033 2.831435 3.337370 3.516458 4.648067 25 H 3.377982 4.866029 5.378472 5.102914 6.118164 26 H 3.837503 5.635100 6.289400 5.852312 6.945068 27 H 3.369786 4.927101 5.701814 5.374723 6.581739 28 H 2.145010 2.930865 3.829320 3.892906 5.234970 29 H 4.808950 5.151325 3.963302 2.680672 2.149330 30 H 7.161680 7.213591 5.743501 4.616087 3.390850 31 H 8.211929 7.722149 6.066558 5.322423 3.858401 32 H 7.455671 6.471554 4.843346 4.617507 3.386250 33 H 5.223627 4.038253 2.477857 2.675032 2.139104 34 H 6.029078 5.521866 6.015982 6.389389 7.261832 35 H 5.540694 4.899553 5.795383 6.454642 7.535245 36 H 4.765050 4.654684 5.494201 5.838424 6.964584 37 H 5.583026 4.293398 3.309499 3.661105 3.652654 38 H 5.361316 3.705028 3.049233 3.947880 4.237981 39 H 6.770568 5.234207 4.569725 5.223084 5.279707 6 7 8 9 10 6 Al 0.000000 7 O 1.883582 0.000000 8 C 5.490148 3.884797 0.000000 9 C 6.481314 4.999360 1.387367 0.000000 10 C 6.395120 5.153410 2.404449 1.391081 0.000000 11 C 5.292308 4.277386 2.785597 2.413503 1.389826 12 C 4.007933 2.893197 2.427477 2.795240 2.410518 13 C 6.033915 5.801910 5.245606 5.813766 6.220389 14 C 7.139177 7.044692 6.540406 7.080015 7.523733 15 C 7.363648 7.350218 7.260697 7.983198 8.540315 16 C 6.547762 6.517386 6.893168 7.818976 8.452602 17 C 5.324676 5.151621 5.681253 6.696167 7.319604 18 C 1.942421 3.081482 6.488655 7.260622 6.873459 19 O 1.718567 2.942795 6.532462 7.683374 7.806105 20 C 2.934284 3.349325 4.789350 5.519841 5.420437 21 N 1.902477 2.814954 5.178383 5.979373 5.793682 22 C 2.837821 3.648322 6.717232 7.933633 8.233023 23 H 4.426554 3.647464 2.833594 3.567440 3.936905 24 H 5.923364 4.239080 1.085342 2.151479 3.391878 25 H 7.501817 5.970199 2.143080 1.083316 2.151913 26 H 7.373164 6.202807 3.385038 2.145975 1.083720 27 H 5.603423 4.873661 3.868869 3.395063 2.149247 28 H 3.183231 2.458034 3.403178 3.877577 3.398858 29 H 6.151835 5.853051 4.890613 5.230782 5.485939 30 H 7.996574 7.925521 7.149039 7.512667 7.876219 31 H 8.356054 8.408302 8.294386 8.979937 9.544565 32 H 7.041996 7.079530 7.715341 8.718109 9.403215 33 H 4.857757 4.643455 5.667557 6.830873 7.499491 34 H 2.537326 4.032118 7.419425 8.152581 7.692418 35 H 2.576146 3.376978 6.887189 7.710007 7.392848 36 H 2.560735 3.258846 6.121003 6.715056 6.162166 37 H 3.076170 3.921602 6.567320 7.702855 7.967142 38 H 3.278139 3.498220 6.255653 7.552166 8.023237 39 H 3.699181 4.658449 7.794458 9.023507 9.327566 11 12 13 14 15 11 C 0.000000 12 C 1.389505 0.000000 13 C 6.114574 5.575132 0.000000 14 C 7.472078 6.960972 1.386679 0.000000 15 C 8.440430 7.759007 2.403259 1.390909 0.000000 16 C 8.261649 7.390237 2.781667 2.412602 1.391219 17 C 7.061250 6.106179 2.415852 2.785725 2.404777 18 C 5.588672 4.528985 7.687920 8.836710 9.175118 19 O 6.825183 5.489907 6.276614 7.157642 7.053580 20 C 4.565251 3.637998 3.452771 4.590027 5.168500 21 N 4.745954 3.673849 4.566766 5.667643 6.109202 22 C 7.410835 6.085116 5.655733 6.350397 6.029910 23 H 3.693445 2.989912 2.657533 4.036160 4.819562 24 H 3.870893 3.408045 5.283266 6.476807 7.052999 25 H 3.395847 3.878548 6.253829 7.419266 8.329289 26 H 2.145833 3.390450 6.915531 8.159707 9.261418 27 H 1.083275 2.141824 6.740676 8.069811 9.091904 28 H 2.159623 1.082450 5.844027 7.205105 7.930503 29 H 5.427589 5.098156 1.084770 2.149831 3.389941 30 H 7.898607 7.551432 2.144779 1.083584 2.150289 31 H 9.478176 8.829778 3.384774 2.146871 1.084128 32 H 9.191771 8.245754 3.865244 3.394357 2.149955 33 H 7.169239 6.070408 3.389735 3.868574 3.394748 34 H 6.367481 5.383989 8.068278 9.129886 9.440931 35 H 6.158759 5.081486 8.516265 9.673357 9.939354 36 H 4.825840 3.944720 7.725873 8.946287 9.439891 37 H 7.178331 5.936829 4.750918 5.382497 5.106897 38 H 7.343447 5.998924 5.569506 6.284577 5.906445 39 H 8.487935 7.161644 6.445259 6.977569 6.488310 16 17 18 19 20 16 C 0.000000 17 C 1.384953 0.000000 18 C 8.438895 7.230871 0.000000 19 O 6.032098 4.957592 3.194533 0.000000 20 C 4.814291 3.751275 4.334021 3.720666 0.000000 21 N 5.585955 4.469964 3.215930 2.896323 1.165454 22 C 4.900513 3.961329 4.537190 1.394300 3.836477 23 H 4.581087 3.432998 5.880571 5.215768 2.459808 24 H 6.606729 5.442689 7.101281 6.726561 5.285349 25 H 8.242221 7.212677 8.330585 8.628888 6.432870 26 H 9.290333 8.222129 7.728463 8.827001 6.283239 27 H 8.974453 7.804952 5.587977 7.233990 4.923516 28 H 7.491131 6.197114 3.492423 4.796811 3.273509 29 H 3.866229 3.395935 7.633125 6.672495 3.402135 30 H 3.394776 3.869294 9.607265 8.109823 5.289018 31 H 2.148434 3.386153 10.161525 7.951543 6.170295 32 H 1.083582 2.141430 8.951565 6.277757 5.634763 33 H 2.155648 1.083037 6.799285 4.281084 3.926095 34 H 8.748266 7.637757 1.095291 3.467289 4.649477 35 H 9.104339 7.867160 1.094047 3.516818 5.265380 36 H 8.818588 7.581604 1.095720 4.086843 4.381831 37 H 4.092266 3.219871 4.860831 2.079256 3.148051 38 H 4.669111 3.651284 5.055525 2.071923 4.193320 39 H 5.320616 4.601988 5.179628 2.044561 4.782191 21 22 23 24 25 21 N 0.000000 22 C 3.382375 0.000000 23 H 3.316483 5.101195 0.000000 24 H 5.713336 6.738943 3.170658 0.000000 25 H 6.971771 8.787628 4.292396 2.475956 0.000000 26 H 6.690258 9.268688 4.834235 4.286009 2.475750 27 H 5.007257 7.934737 4.475200 4.954165 4.290692 28 H 3.004853 5.569732 3.408581 4.293911 4.960880 29 H 4.562223 6.252307 2.406132 5.100301 5.669556 30 H 6.404949 7.353838 4.717817 7.141181 7.777567 31 H 7.095637 6.862495 5.883603 8.053335 9.271698 32 H 6.278799 5.010430 5.532751 7.348662 9.131639 33 H 4.394452 3.206422 3.750111 5.365111 7.396898 34 H 3.503732 4.779007 6.521163 8.048805 9.230068 35 H 4.162889 4.898818 6.606473 7.429971 8.756019 36 H 3.387254 5.355540 5.735638 6.862608 7.793116 37 H 2.943954 1.101002 4.552149 6.632549 8.538941 38 H 3.896324 1.100419 4.908820 6.122322 8.332297 39 H 4.302480 1.096071 6.144490 7.774882 9.866322 26 27 28 29 30 26 H 0.000000 27 H 2.473671 0.000000 28 H 4.294010 2.485192 0.000000 29 H 6.083390 5.984892 5.442565 0.000000 30 H 8.392851 8.425292 7.834541 2.477541 0.000000 31 H 10.226963 10.111307 8.998508 4.285160 2.474410 32 H 10.272171 9.920747 8.299311 4.949780 4.289533 33 H 8.473866 7.944416 6.088586 4.278699 4.952143 34 H 8.502586 6.255301 4.317407 8.029788 9.861459 35 H 8.259588 6.201143 4.115774 8.506100 10.491714 36 H 6.936924 4.689265 2.883838 7.518910 9.643290 37 H 8.963640 7.682614 5.474136 5.371765 6.354096 38 H 9.085860 7.994021 5.643038 6.217221 7.338544 39 H 10.361388 8.981696 6.604634 7.118289 7.971454 31 32 33 34 35 31 H 0.000000 32 H 2.475743 0.000000 33 H 4.291954 2.485840 0.000000 34 H 10.375583 9.229158 7.252794 0.000000 35 H 10.930527 9.546154 7.317015 1.761450 0.000000 36 H 10.452169 9.434441 7.255576 1.761405 1.763865 37 H 5.941232 4.320578 2.703761 5.033015 5.425854 38 H 6.761052 4.734058 2.706121 5.486361 5.305183 39 H 7.204588 5.229377 3.833052 5.262848 5.450482 36 37 38 39 36 H 0.000000 37 H 5.552402 0.000000 38 H 5.804261 1.772788 0.000000 39 H 6.099042 1.775217 1.773278 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2824003 0.2174015 0.1456559 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2052.8093848344 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2052.7783544280 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.45317541 A.U. after 8 cycles Convg = 0.4246D-08 -V/T = 2.0027 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13245263D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000287088 -0.000271814 0.000341948 2 16 0.002898818 -0.001298681 -0.000885030 3 7 -0.000775068 0.001205221 -0.000859280 4 6 -0.001934908 -0.004121927 -0.006845726 5 6 -0.000522356 -0.001551352 -0.003009826 6 13 -0.001375140 0.001158113 0.001684798 7 8 -0.001072575 0.000274409 -0.002087782 8 6 0.000181826 -0.000195800 -0.000056185 9 6 0.000175590 -0.000126528 -0.000021252 10 6 0.000110759 0.000061004 0.000013194 11 6 -0.000091822 0.000039797 0.000127699 12 6 -0.000491979 -0.000019464 0.000390464 13 6 0.000265146 -0.000530240 -0.001394583 14 6 0.000404453 0.000310436 0.000265525 15 6 0.000002180 0.000222137 0.000624236 16 6 -0.000744875 0.000464404 0.000326993 17 6 -0.001031524 -0.000260719 -0.001266710 18 6 0.000475882 0.000190885 -0.000969454 19 8 0.000711046 0.000678789 -0.001787319 20 6 0.001185755 0.002466629 0.016101242 21 7 0.001796915 0.001261668 -0.000546851 22 6 0.000112177 0.000019933 0.000180892 23 1 -0.000040146 -0.000076182 -0.000292934 24 1 0.000046904 -0.000012256 -0.000024322 25 1 0.000033670 -0.000011895 -0.000003070 26 1 0.000021619 0.000010597 -0.000000040 27 1 -0.000012283 0.000002889 0.000012577 28 1 -0.000099161 -0.000004248 0.000055960 29 1 0.000064888 -0.000035637 -0.000160552 30 1 0.000066400 0.000079904 0.000092887 31 1 0.000006884 0.000027931 0.000121018 32 1 -0.000098727 0.000074627 0.000110069 33 1 -0.000125038 -0.000024912 -0.000133606 34 1 0.000080235 0.000013196 -0.000064165 35 1 0.000037228 0.000009251 -0.000085554 36 1 0.000026386 -0.000000386 -0.000088836 37 1 0.000105600 -0.000054318 0.000046703 38 1 -0.000059444 0.000041203 -0.000007855 39 1 -0.000048228 -0.000016663 0.000094730 ------------------------------------------------------------------- Cartesian Forces: Max 0.016101242 RMS 0.001825130 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000040 Magnitude of corrector gradient = 0.0197290418 Magnitude of analytic gradient = 0.0197417967 Magnitude of difference = 0.0000457556 Angle between gradients (degrees)= 0.1276 Pt 53 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.876580 -1.400944 -0.621440 2 16 0 1.137024 -0.011574 -1.492347 3 7 0 -0.492834 -0.049167 -1.126798 4 6 0 -0.977191 -0.772898 -0.173380 5 6 0 -2.423818 -0.785824 0.070948 6 13 0 1.288614 2.569042 0.435088 7 8 0 1.751354 1.204558 -0.778117 8 6 0 1.705308 -2.657881 -1.191988 9 6 0 2.241034 -3.765609 -0.551110 10 6 0 2.944475 -3.604657 0.638162 11 6 0 3.116415 -2.340126 1.188632 12 6 0 2.579773 -1.223170 0.560025 13 6 0 -2.959327 -1.678970 0.998672 14 6 0 -4.333857 -1.770791 1.157147 15 6 0 -5.173134 -0.961922 0.398223 16 6 0 -4.638433 -0.049731 -0.505930 17 6 0 -3.266164 0.041719 -0.669083 18 6 0 2.940717 3.245776 1.200326 19 8 0 0.143283 3.621446 -0.295748 20 6 0 -0.398263 0.528120 1.699791 21 7 0 0.301847 1.456478 1.621808 22 6 0 -1.163287 3.398316 -0.728381 23 1 0 -0.387157 -1.527313 0.348234 24 1 0 1.160166 -2.771645 -2.123571 25 1 0 2.114684 -4.751082 -0.982912 26 1 0 3.366205 -4.470689 1.134731 27 1 0 3.666463 -2.219033 2.113980 28 1 0 2.702474 -0.231270 0.975688 29 1 0 -2.295570 -2.293981 1.596932 30 1 0 -4.751530 -2.470717 1.871154 31 1 0 -6.247961 -1.038823 0.517243 32 1 0 -5.294276 0.585943 -1.088970 33 1 0 -2.829647 0.736495 -1.375983 34 1 0 2.720825 3.963309 1.998109 35 1 0 3.572884 3.759491 0.469985 36 1 0 3.541616 2.445151 1.645884 37 1 0 -1.746320 2.802572 -0.009100 38 1 0 -1.189037 2.865464 -1.690838 39 1 0 -1.677775 4.356487 -0.864689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.798825 0.000000 3 N 2.774312 1.670771 0.000000 4 C 2.956215 2.605608 1.291276 0.000000 5 C 4.398999 3.965218 2.388715 1.467172 0.000000 6 Al 4.150030 3.224526 3.531014 4.083218 5.016959 7 O 2.613211 1.538344 2.594182 3.423594 4.702616 8 C 1.390953 2.723252 3.411959 3.433150 4.706303 9 C 2.393620 4.024618 4.649451 4.410892 5.570181 10 C 2.753788 4.551505 5.250875 4.904785 6.089837 11 C 2.386549 4.065439 4.861727 4.590086 5.861677 12 C 1.386342 2.785987 3.696561 3.659593 5.046424 13 C 5.107647 5.075970 3.641080 2.474578 1.394686 14 C 6.470679 6.328128 4.788930 3.746105 2.407952 15 C 7.136590 6.655487 5.006398 4.238915 2.774321 16 C 6.654661 5.859213 4.191834 3.746766 2.403984 17 C 5.341475 4.479807 2.812316 2.479662 1.393564 18 C 5.103257 4.595011 5.297304 5.778132 6.804964 19 O 5.323044 3.951988 3.816895 4.536595 5.113561 20 C 3.779459 3.583033 2.886487 2.352992 2.912464 21 N 3.959395 3.542691 3.233160 3.135085 3.855170 22 C 5.681999 4.183589 3.534597 4.212088 4.442397 23 H 2.465916 2.829900 2.090886 1.090579 2.185105 24 H 2.156031 2.831426 3.337342 3.516608 4.648047 25 H 3.377985 4.866034 5.378463 5.103037 6.118161 26 H 3.837507 5.635113 6.289400 5.852342 6.945087 27 H 3.369788 4.927122 5.701816 5.374648 6.581762 28 H 2.145008 2.930888 3.829309 3.892769 5.234975 29 H 4.808901 5.151284 3.963301 2.680638 2.149328 30 H 7.161654 7.213570 5.743528 4.616097 3.390848 31 H 8.211936 7.722156 6.066612 5.322471 3.858401 32 H 7.455701 6.471581 4.843412 4.617573 3.386250 33 H 5.223653 4.038271 2.477914 2.675093 2.139104 34 H 6.029096 5.521902 6.016029 6.389236 7.261926 35 H 5.540645 4.899499 5.795313 6.454428 7.535221 36 H 4.765034 4.654681 5.494194 5.838251 6.964627 37 H 5.583002 4.293380 3.309515 3.660947 3.652670 38 H 5.361330 3.705038 3.049249 3.947815 4.237981 39 H 6.770570 5.234214 4.569745 5.222960 5.279712 6 7 8 9 10 6 Al 0.000000 7 O 1.883564 0.000000 8 C 5.490149 3.884822 0.000000 9 C 6.481320 4.999388 1.387368 0.000000 10 C 6.395129 5.153439 2.404448 1.391080 0.000000 11 C 5.292318 4.277415 2.785596 2.413503 1.389826 12 C 4.007939 2.893228 2.427475 2.795239 2.410517 13 C 6.033924 5.801915 5.245576 5.813746 6.220379 14 C 7.139167 7.044696 6.540403 7.080016 7.523731 15 C 7.363644 7.350234 7.260717 7.983219 8.540328 16 C 6.547776 6.517415 6.893197 7.819006 8.452629 17 C 5.324712 5.151657 5.681267 6.696185 7.319630 18 C 1.942422 3.081460 6.488649 7.260621 6.873462 19 O 1.718563 2.942774 6.532466 7.683382 7.806115 20 C 2.934347 3.349396 4.789363 5.519833 5.420406 21 N 1.902580 2.814991 5.178330 5.979316 5.793628 22 C 2.837811 3.648311 6.717237 7.933640 8.233029 23 H 4.426724 3.647604 2.833527 3.567377 3.936900 24 H 5.923359 4.239097 1.085342 2.151482 3.391878 25 H 7.501823 5.970226 2.143081 1.083316 2.151912 26 H 7.373175 6.202835 3.385038 2.145975 1.083720 27 H 5.603437 4.873689 3.868868 3.395063 2.149246 28 H 3.183238 2.458062 3.403175 3.877576 3.398856 29 H 6.151850 5.853053 4.890554 5.230731 5.485908 30 H 7.996549 7.925515 7.149030 7.512660 7.876204 31 H 8.356040 8.408314 8.294414 8.979965 9.544580 32 H 7.042008 7.079563 7.715386 8.718153 9.403251 33 H 4.857806 4.643500 5.667580 6.830898 7.499525 34 H 2.537369 4.032123 7.419444 8.152601 7.692437 35 H 2.576097 3.376894 6.887137 7.709967 7.392824 36 H 2.560741 3.258818 6.120987 6.715046 6.162163 37 H 3.076144 3.921576 6.567306 7.702842 7.967126 38 H 3.278137 3.498224 6.255671 7.552186 8.023256 39 H 3.699167 4.658441 7.794467 9.023516 9.327570 11 12 13 14 15 11 C 0.000000 12 C 1.389504 0.000000 13 C 6.114561 5.575105 0.000000 14 C 7.472061 6.960943 1.386679 0.000000 15 C 8.440428 7.758995 2.403255 1.390906 0.000000 16 C 8.261666 7.390245 2.781662 2.412600 1.391219 17 C 7.061276 6.106196 2.415849 2.785728 2.404781 18 C 5.588677 4.528990 7.687932 8.836698 9.175111 19 O 6.825192 5.489913 6.276633 7.157647 7.053591 20 C 4.565204 3.637964 3.452804 4.590027 5.168529 21 N 4.745908 3.673805 4.566683 5.667533 6.109111 22 C 7.410837 6.085114 5.655731 6.350385 6.029907 23 H 3.693501 2.989989 2.657466 4.036095 4.819517 24 H 3.870892 3.408041 5.283234 6.476813 7.053030 25 H 3.395847 3.878547 6.253810 7.419277 8.329320 26 H 2.145833 3.390449 6.915531 8.159713 9.261437 27 H 1.083275 2.141825 6.740673 8.069794 9.091899 28 H 2.159622 1.082450 5.844002 7.205068 7.930481 29 H 5.427562 5.098116 1.084771 2.149826 3.389935 30 H 7.898573 7.551387 2.144780 1.083584 2.150288 31 H 9.478169 8.829762 3.384771 2.146869 1.084128 32 H 9.191794 8.245770 3.865238 3.394354 2.149955 33 H 7.169276 6.070440 3.389731 3.868576 3.394755 34 H 6.367499 5.384009 8.068352 9.129932 9.440980 35 H 6.158746 5.081465 8.516228 9.673302 9.939301 36 H 4.825842 3.944719 7.725899 8.946290 9.439898 37 H 7.178308 5.936799 4.750916 5.382483 5.106895 38 H 7.343463 5.998937 5.569494 6.284566 5.906444 39 H 8.487933 7.161640 6.445248 6.977544 6.488293 16 17 18 19 20 16 C 0.000000 17 C 1.384956 0.000000 18 C 8.438909 7.230909 0.000000 19 O 6.032124 4.957636 3.194527 0.000000 20 C 4.814370 3.751400 4.334041 3.720768 0.000000 21 N 5.585902 4.469948 3.216033 2.896421 1.165369 22 C 4.900525 3.961357 4.537182 1.394304 3.836574 23 H 4.581069 3.432999 5.880747 5.215919 2.460007 24 H 6.606764 5.442697 7.101269 6.726560 5.285380 25 H 8.242258 7.212695 8.330583 8.628897 6.432867 26 H 9.290365 8.222159 7.728466 8.827013 6.283200 27 H 8.974469 7.804983 5.587988 7.234002 4.923454 28 H 7.491133 6.197132 3.492431 4.796815 3.273465 29 H 3.866225 3.395935 7.633145 6.672520 3.402147 30 H 3.394775 3.869296 9.607235 8.109816 5.288981 31 H 2.148434 3.386157 10.161506 7.951545 6.170307 32 H 1.083581 2.141430 8.951575 6.277781 5.634845 33 H 2.155655 1.083037 6.799336 4.281141 3.926250 34 H 8.748335 7.637854 1.095291 3.467329 4.649541 35 H 9.104301 7.867139 1.094046 3.516755 5.265377 36 H 8.818613 7.581651 1.095720 4.086842 4.381845 37 H 4.092284 3.219908 4.860809 2.079260 3.148126 38 H 4.669122 3.651297 5.055526 2.071922 4.193431 39 H 5.320616 4.602006 5.179617 2.044561 4.782269 21 22 23 24 25 21 N 0.000000 22 C 3.382416 0.000000 23 H 3.316584 5.101304 0.000000 24 H 5.713283 6.738947 3.170551 0.000000 25 H 6.971711 8.787637 4.292301 2.475960 0.000000 26 H 6.690205 9.268696 4.834229 4.286011 2.475750 27 H 5.007220 7.934740 4.475284 4.954164 4.290691 28 H 3.004825 5.569726 3.408702 4.293906 4.960879 29 H 4.562142 6.252311 2.406048 5.100237 5.669505 30 H 6.404815 7.353816 4.717738 7.141186 7.777574 31 H 7.095533 6.862485 5.883554 8.053379 9.271740 32 H 6.278754 5.010443 5.532742 7.348715 9.131691 33 H 4.394473 3.206468 3.750135 5.365123 7.396920 34 H 3.503891 4.779046 6.521393 8.048820 9.230087 35 H 4.162961 4.898759 6.606591 7.429905 8.755976 36 H 3.387352 5.355536 5.735819 6.862584 7.793104 37 H 2.943947 1.101001 4.552243 6.632537 8.538932 38 H 3.896358 1.100417 4.908903 6.122338 8.332318 39 H 4.302514 1.096070 6.144590 7.774893 9.866334 26 27 28 29 30 26 H 0.000000 27 H 2.473669 0.000000 28 H 4.294008 2.485192 0.000000 29 H 6.083370 5.984880 5.442533 0.000000 30 H 8.392845 8.425255 7.834486 2.477534 0.000000 31 H 10.226983 10.111294 8.998478 4.285154 2.474409 32 H 10.272211 9.920767 8.299318 4.949775 4.289531 33 H 8.473904 7.944460 6.088621 4.278697 4.952146 34 H 8.502603 6.255318 4.317427 8.029871 9.861485 35 H 8.259568 6.201147 4.115765 8.506073 10.491646 36 H 6.936922 4.689276 2.883843 7.518943 9.643276 37 H 8.963626 7.682591 5.474101 5.371766 6.354071 38 H 9.085881 7.994037 5.643048 6.217212 7.338527 39 H 10.361392 8.981693 6.604626 7.118284 7.971419 31 32 33 34 35 31 H 0.000000 32 H 2.475743 0.000000 33 H 4.291961 2.485847 0.000000 34 H 10.375616 9.229220 7.252900 0.000000 35 H 10.930464 9.546113 7.317001 1.761451 0.000000 36 H 10.452164 9.434462 7.255631 1.761410 1.763861 37 H 5.941223 4.320597 2.703820 5.033049 5.425786 38 H 6.761050 4.734073 2.706149 5.486402 5.305123 39 H 7.204562 5.229377 3.833089 5.262877 5.450429 36 37 38 39 36 H 0.000000 37 H 5.552386 0.000000 38 H 5.804262 1.772784 0.000000 39 H 6.099035 1.775213 1.773283 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2823999 0.2174009 0.1456560 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2052.8069228337 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2052.7758923763 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.45317542 A.U. after 6 cycles Convg = 0.8516D-08 -V/T = 2.0027 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13248198D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000286911 -0.000271842 0.000340659 2 16 0.002911693 -0.001286927 -0.000878908 3 7 -0.000791627 0.001199432 -0.000806168 4 6 -0.001954458 -0.004157121 -0.006923256 5 6 -0.000504446 -0.001526831 -0.002986048 6 13 -0.001379592 0.001146125 0.001692197 7 8 -0.001076014 0.000262041 -0.002090357 8 6 0.000181526 -0.000193948 -0.000056419 9 6 0.000175769 -0.000125944 -0.000021037 10 6 0.000110697 0.000060602 0.000013387 11 6 -0.000092204 0.000039402 0.000127542 12 6 -0.000491403 -0.000017860 0.000389225 13 6 0.000262914 -0.000532298 -0.001390880 14 6 0.000404714 0.000305748 0.000261885 15 6 0.000001474 0.000224454 0.000624303 16 6 -0.000741451 0.000460947 0.000323437 17 6 -0.001028823 -0.000261197 -0.001264464 18 6 0.000474162 0.000189618 -0.000968156 19 8 0.000707598 0.000677425 -0.001784019 20 6 0.001075294 0.002317088 0.016093526 21 7 0.001914613 0.001418216 -0.000567719 22 6 0.000112503 0.000020188 0.000181488 23 1 -0.000032365 -0.000051227 -0.000275539 24 1 0.000046883 -0.000012736 -0.000024331 25 1 0.000033581 -0.000011951 -0.000003181 26 1 0.000021565 0.000010514 -0.000000042 27 1 -0.000012471 0.000003077 0.000012665 28 1 -0.000098984 -0.000004126 0.000055906 29 1 0.000064992 -0.000033108 -0.000158991 30 1 0.000066377 0.000079381 0.000092312 31 1 0.000006662 0.000028601 0.000121555 32 1 -0.000099253 0.000074541 0.000109069 33 1 -0.000125133 -0.000023427 -0.000132732 34 1 0.000079557 0.000012508 -0.000064915 35 1 0.000038590 0.000010191 -0.000085732 36 1 0.000026170 -0.000000196 -0.000088780 37 1 0.000105507 -0.000054452 0.000047110 38 1 -0.000059466 0.000041608 -0.000008467 39 1 -0.000048238 -0.000016517 0.000093875 ------------------------------------------------------------------- Cartesian Forces: Max 0.016093526 RMS 0.001826926 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000006 Magnitude of corrector gradient = 0.0197284965 Magnitude of analytic gradient = 0.0197612225 Magnitude of difference = 0.0000380040 Angle between gradients (degrees)= 0.0561 Pt 53 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17237 NET REACTION COORDINATE UP TO THIS POINT = 2.06861 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.876195 -1.401311 -0.620984 2 16 0 1.138505 -0.012225 -1.492784 3 7 0 -0.493764 -0.047772 -1.127723 4 6 0 -0.979857 -0.778602 -0.182798 5 6 0 -2.424499 -0.787879 0.066949 6 13 0 1.287787 2.569729 0.436112 7 8 0 1.750263 1.204810 -0.780232 8 6 0 1.705549 -2.658143 -1.192066 9 6 0 2.241266 -3.765778 -0.551140 10 6 0 2.944621 -3.604574 0.638179 11 6 0 3.116295 -2.340071 1.188798 12 6 0 2.579120 -1.223192 0.560541 13 6 0 -2.958974 -1.679674 0.996829 14 6 0 -4.333318 -1.770383 1.157497 15 6 0 -5.173129 -0.961629 0.399046 16 6 0 -4.639421 -0.049112 -0.505500 17 6 0 -3.267538 0.041378 -0.670762 18 6 0 2.941356 3.246031 1.199030 19 8 0 0.143994 3.622128 -0.297543 20 6 0 -0.396751 0.531389 1.721499 21 7 0 0.304023 1.458077 1.621128 22 6 0 -1.163134 3.398342 -0.728139 23 1 0 -0.387697 -1.528108 0.343777 24 1 0 1.160912 -2.771851 -2.123961 25 1 0 2.115215 -4.751274 -0.982961 26 1 0 3.366544 -4.470520 1.134731 27 1 0 3.666267 -2.218982 2.114177 28 1 0 2.700892 -0.231332 0.976578 29 1 0 -2.294529 -2.294502 1.594418 30 1 0 -4.750477 -2.469451 1.872626 31 1 0 -6.247852 -1.038387 0.519153 32 1 0 -5.295852 0.587130 -1.087235 33 1 0 -2.831645 0.736123 -1.378094 34 1 0 2.722067 3.963499 1.997080 35 1 0 3.573526 3.759666 0.468655 36 1 0 3.542024 2.445146 1.644484 37 1 0 -1.744632 2.801705 -0.008347 38 1 0 -1.189988 2.866126 -1.690969 39 1 0 -1.678545 4.356219 -0.863196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.798271 0.000000 3 N 2.775888 1.672972 0.000000 4 C 2.955809 2.605927 1.289683 0.000000 5 C 4.398354 3.966032 2.388041 1.466101 0.000000 6 Al 4.151245 3.226362 3.531404 4.091036 5.019052 7 O 2.614017 1.537254 2.593331 3.427011 4.702889 8 C 1.391000 2.722655 3.413964 3.429679 4.705348 9 C 2.393504 4.023920 4.651495 4.408461 5.569496 10 C 2.753433 4.550607 5.252784 4.905268 6.089953 11 C 2.386300 4.064652 4.863479 4.593247 5.862444 12 C 1.386302 2.785310 3.697899 3.662858 5.046715 13 C 5.106237 5.076208 3.640616 2.473935 1.394861 14 C 6.469718 6.328978 4.788716 3.745093 2.407945 15 C 7.136298 6.657110 5.006258 4.237402 2.774067 16 C 6.655451 5.861785 4.192093 3.745491 2.404029 17 C 5.342454 4.482389 2.812577 2.478701 1.393772 18 C 5.103411 4.594819 5.297448 5.786452 6.807822 19 O 5.323540 3.952996 3.816294 4.543416 5.116461 20 C 3.793262 3.603352 2.909108 2.383786 2.930831 21 N 3.959152 3.543246 3.234227 3.147257 3.860650 22 C 5.682048 4.184996 3.533189 4.216378 4.443833 23 H 2.464153 2.828454 2.089966 1.090731 2.184750 24 H 2.156142 2.830976 3.339319 3.510563 4.646656 25 H 3.377930 4.865436 5.380582 5.099202 6.117174 26 H 3.837150 5.634215 6.291373 5.852978 6.945372 27 H 3.369577 4.926411 5.703501 5.379336 6.583057 28 H 2.145036 2.930326 3.829831 3.897636 5.235151 29 H 4.806322 5.150275 3.962399 2.680451 2.149411 30 H 7.160433 7.214157 5.743364 4.615335 3.390918 31 H 8.211684 7.723935 6.066552 5.320902 3.858143 32 H 7.457181 6.474925 4.844047 4.616388 3.386363 33 H 5.225476 4.041692 2.478481 2.674368 2.139275 34 H 6.029175 5.522065 6.016332 6.398721 7.265545 35 H 5.541112 4.899360 5.795502 6.461699 7.537761 36 H 4.764721 4.653818 5.494302 5.846274 6.967099 37 H 5.581313 4.293511 3.307143 3.665230 3.654176 38 H 5.362589 3.707568 3.048405 3.950034 4.238637 39 H 6.770820 5.235977 4.568240 5.226614 5.280470 6 7 8 9 10 6 Al 0.000000 7 O 1.885837 0.000000 8 C 5.491460 3.885101 0.000000 9 C 6.482472 5.000031 1.387312 0.000000 10 C 6.395932 5.154469 2.404335 1.391105 0.000000 11 C 5.293025 4.278937 2.785658 2.413649 1.389828 12 C 4.008649 2.894800 2.427724 2.795483 2.410519 13 C 6.033805 5.801302 5.244658 5.812962 6.219831 14 C 7.138192 7.043900 6.540373 7.079986 7.523453 15 C 7.363104 7.349661 7.261268 7.983694 8.540504 16 C 6.548034 6.517351 6.894712 7.820457 8.453816 17 C 5.326229 5.152076 5.682496 6.697437 7.321012 18 C 1.942606 3.082655 6.488746 7.260763 6.873525 19 O 1.718737 2.942197 6.533026 7.684011 7.806684 20 C 2.940190 3.364792 4.804336 5.530793 5.426283 21 N 1.899427 2.814655 5.178957 5.979993 5.793909 22 C 2.837093 3.647216 6.717558 7.933844 8.232941 23 H 4.428097 3.647343 2.831514 3.566440 3.937351 24 H 5.924741 4.238723 1.085351 2.151470 3.391823 25 H 7.503032 5.970697 2.143070 1.083310 2.151959 26 H 7.373900 6.203935 3.384908 2.145944 1.083718 27 H 5.604000 4.875553 3.868918 3.395162 2.149235 28 H 3.183538 2.460199 3.403401 3.877820 3.398923 29 H 6.151049 5.851879 4.888492 5.228911 5.484467 30 H 7.994845 7.924486 7.149001 7.512628 7.875716 31 H 8.355313 8.407745 8.295087 8.980496 9.544686 32 H 7.042413 7.079797 7.717668 8.720284 9.404936 33 H 4.860367 4.644458 5.669372 6.832671 7.501484 34 H 2.537001 4.033390 7.419576 8.152688 7.692326 35 H 2.577132 3.378061 6.887351 7.710201 7.392989 36 H 2.560717 3.260075 6.120638 6.714783 6.161871 37 H 3.073584 3.919206 6.566192 7.701548 7.965394 38 H 3.278977 3.497783 6.257042 7.553467 8.024330 39 H 3.698496 4.657788 7.794968 9.023810 9.327488 11 12 13 14 15 11 C 0.000000 12 C 1.389490 0.000000 13 C 6.114071 5.573976 0.000000 14 C 7.471429 6.959711 1.386674 0.000000 15 C 8.440282 7.758342 2.403210 1.390904 0.000000 16 C 8.262583 7.390686 2.782019 2.412889 1.391307 17 C 7.062761 6.107262 2.416214 2.785838 2.404535 18 C 5.588850 4.529109 7.688780 8.836686 9.175470 19 O 6.825804 5.490289 6.277970 7.158396 7.054634 20 C 4.568429 3.644473 3.461060 4.594868 5.176078 21 N 4.745705 3.672889 4.569724 5.669465 6.111273 22 C 7.410637 6.084713 5.655688 6.349914 6.029922 23 H 3.694767 2.990312 2.657237 4.035933 4.819161 24 H 3.870959 3.408256 5.282579 6.477459 7.054258 25 H 3.395968 3.878785 6.253134 7.419626 8.330145 26 H 2.145777 3.390409 6.915202 8.159604 9.261726 27 H 1.083263 2.141792 6.740411 8.069067 9.091619 28 H 2.159717 1.082451 5.842276 7.202883 7.928877 29 H 5.426198 5.095985 1.084718 2.149944 3.389957 30 H 7.897497 7.549684 2.144820 1.083571 2.150256 31 H 9.477872 8.829003 3.384692 2.146798 1.084134 32 H 9.193098 8.246673 3.865581 3.394578 2.150057 33 H 7.171464 6.072363 3.390066 3.868697 3.394575 34 H 6.367397 5.383850 8.069704 9.130211 9.441648 35 H 6.159096 5.081944 8.516979 9.673372 9.939791 36 H 4.825681 3.944466 7.726355 8.945885 9.439869 37 H 7.176324 5.934498 4.750554 5.381866 5.107176 38 H 7.344495 5.999832 5.569368 6.284226 5.906376 39 H 8.487725 7.161324 6.444471 6.976122 6.487286 16 17 18 19 20 16 C 0.000000 17 C 1.384761 0.000000 18 C 8.439880 7.233000 0.000000 19 O 6.033432 4.959800 3.194748 0.000000 20 C 4.826672 3.768879 4.334191 3.731166 0.000000 21 N 5.588542 4.473907 3.214106 2.896554 1.166151 22 C 4.900926 3.962451 4.536962 1.394301 3.848050 23 H 4.581032 3.433083 5.882725 5.217175 2.477848 24 H 6.608827 5.444007 7.101208 6.727028 5.303327 25 H 8.243993 7.213946 8.330695 8.629564 6.444425 26 H 9.291646 8.223629 7.728523 8.827638 6.286953 27 H 8.975272 7.806585 5.588323 7.234734 4.922078 28 H 7.490658 6.197601 3.492758 4.796902 3.275980 29 H 3.866517 3.396193 7.633370 6.673262 3.406373 30 H 3.394975 3.869392 9.606496 8.110044 5.289879 31 H 2.148402 3.385862 10.161694 7.952552 6.176182 32 H 1.083568 2.141344 8.952562 6.279072 5.647414 33 H 2.155474 1.083048 6.802113 4.283811 3.946911 34 H 8.749597 7.640405 1.095323 3.468182 4.645680 35 H 9.105397 7.869186 1.094033 3.516769 5.268252 36 H 8.819286 7.583443 1.095741 4.086976 4.379765 37 H 4.093180 3.221404 4.859390 2.079335 3.156499 38 H 4.669319 3.651881 5.056127 2.071879 4.210125 39 H 5.319932 4.602151 5.179651 2.044627 4.790926 21 22 23 24 25 21 N 0.000000 22 C 3.381750 0.000000 23 H 3.320753 5.101001 0.000000 24 H 5.714214 6.739495 3.167779 0.000000 25 H 6.972642 8.787989 4.291108 2.476023 0.000000 26 H 6.690581 9.268617 4.835052 4.285950 2.475736 27 H 5.006850 7.934495 4.477304 4.954219 4.290750 28 H 3.002421 5.568779 3.409025 4.294080 4.961118 29 H 4.564541 6.251624 2.405716 5.098459 5.667844 30 H 6.405989 7.352823 4.717770 7.142036 7.778099 31 H 7.097446 6.862555 5.883196 8.054858 9.272690 32 H 6.281112 5.011110 5.532812 7.351691 9.134186 33 H 4.398745 3.208392 3.750262 5.366816 7.398587 34 H 3.502202 4.779227 6.523940 8.048921 9.230178 35 H 4.161149 4.898859 6.608134 7.429877 8.756138 36 H 3.385189 5.355039 5.737708 6.862065 7.792799 37 H 2.942365 1.101007 4.551104 6.631934 8.537903 38 H 3.896749 1.100462 4.908477 6.123806 8.333692 39 H 4.301357 1.096092 6.143971 7.775695 9.866783 26 27 28 29 30 26 H 0.000000 27 H 2.473575 0.000000 28 H 4.294044 2.485323 0.000000 29 H 6.082279 5.983890 5.439911 0.000000 30 H 8.392544 8.423934 7.831665 2.477839 0.000000 31 H 10.227174 10.110770 8.996699 4.285182 2.474260 32 H 10.273951 9.921839 8.299224 4.950051 4.289626 33 H 8.475905 7.946790 6.090108 4.278903 4.952252 34 H 8.502451 6.255262 4.317231 8.030626 9.860895 35 H 8.259689 6.201659 4.116739 8.506137 10.491047 36 H 6.936647 4.689364 2.883944 7.518785 9.642141 37 H 8.961920 7.680510 5.471022 5.370528 6.352814 38 H 9.086965 7.995040 5.643491 6.216579 7.337893 39 H 10.361272 8.981372 6.603777 7.116980 7.969396 31 32 33 34 35 31 H 0.000000 32 H 2.475700 0.000000 33 H 4.291725 2.485783 0.000000 34 H 10.376058 9.230379 7.256133 0.000000 35 H 10.930843 9.547337 7.319734 1.761424 0.000000 36 H 10.451940 9.435177 7.258126 1.761264 1.763953 37 H 5.941680 4.321980 2.706369 5.032186 5.424760 38 H 6.761054 4.734600 2.707368 5.487267 5.305982 39 H 7.203557 5.228876 3.834039 5.263154 5.451050 36 37 38 39 36 H 0.000000 37 H 5.550470 0.000000 38 H 5.804688 1.772850 0.000000 39 H 6.098771 1.775289 1.773210 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2821627 0.2172809 0.1456236 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2052.1333160941 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2052.1022937095 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.45412827 A.U. after 11 cycles Convg = 0.4700D-08 -V/T = 2.0027 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12996195D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000282991 -0.000255567 0.000345024 2 16 0.002681790 -0.001255816 -0.000944313 3 7 -0.000615722 0.001152793 -0.000999822 4 6 -0.001691148 -0.003659717 -0.006224439 5 6 -0.000557823 -0.001546079 -0.003046171 6 13 -0.001313194 0.001147761 0.001490466 7 8 -0.001001854 0.000355093 -0.002029887 8 6 0.000191944 -0.000189489 -0.000042539 9 6 0.000192317 -0.000123816 -0.000015040 10 6 0.000122237 0.000055034 0.000023422 11 6 -0.000107662 0.000031209 0.000153332 12 6 -0.000513826 -0.000033491 0.000414272 13 6 0.000276533 -0.000550807 -0.001492630 14 6 0.000414362 0.000320769 0.000260403 15 6 -0.000007362 0.000259850 0.000686232 16 6 -0.000767658 0.000456817 0.000338923 17 6 -0.001045002 -0.000298854 -0.001330446 18 6 0.000455482 0.000187881 -0.000975281 19 8 0.000716667 0.000678953 -0.001786547 20 6 0.001767391 0.003076983 0.015755647 21 7 0.001001266 0.000163102 -0.000379609 22 6 0.000107385 0.000025895 0.000177574 23 1 -0.000077300 -0.000094334 -0.000330835 24 1 0.000047871 -0.000010274 -0.000022396 25 1 0.000035885 -0.000011861 -0.000003385 26 1 0.000023907 0.000010174 0.000000040 27 1 -0.000013208 0.000001652 0.000015138 28 1 -0.000099195 -0.000004820 0.000057534 29 1 0.000065312 -0.000046124 -0.000171773 30 1 0.000070784 0.000080757 0.000092890 31 1 0.000007388 0.000035205 0.000132770 32 1 -0.000100880 0.000075078 0.000113310 33 1 -0.000127140 -0.000028202 -0.000140392 34 1 0.000089896 0.000017102 -0.000066675 35 1 0.000026285 0.000004066 -0.000098432 36 1 0.000029350 0.000000815 -0.000095721 37 1 0.000105094 -0.000052840 0.000045217 38 1 -0.000059810 0.000042383 -0.000004116 39 1 -0.000047372 -0.000017281 0.000098256 ------------------------------------------------------------------- Cartesian Forces: Max 0.015755647 RMS 0.001768322 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.876192 -1.401308 -0.620976 2 16 0 1.138482 -0.012226 -1.492803 3 7 0 -0.493707 -0.047781 -1.127794 4 6 0 -0.979773 -0.778414 -0.182597 5 6 0 -2.424519 -0.787905 0.066873 6 13 0 1.287789 2.569734 0.436083 7 8 0 1.750275 1.204846 -0.780234 8 6 0 1.705557 -2.658143 -1.192060 9 6 0 2.241277 -3.765780 -0.551137 10 6 0 2.944629 -3.604576 0.638184 11 6 0 3.116285 -2.340075 1.188813 12 6 0 2.579100 -1.223199 0.560560 13 6 0 -2.958965 -1.679697 0.996754 14 6 0 -4.333305 -1.770371 1.157501 15 6 0 -5.173134 -0.961606 0.399089 16 6 0 -4.639447 -0.049106 -0.505487 17 6 0 -3.267566 0.041354 -0.670819 18 6 0 2.941354 3.246032 1.199010 19 8 0 0.144006 3.622136 -0.297565 20 6 0 -0.396632 0.531470 1.721604 21 7 0 0.303875 1.457848 1.621181 22 6 0 -1.163135 3.398345 -0.728137 23 1 0 -0.387833 -1.528330 0.343549 24 1 0 1.160930 -2.771844 -2.123960 25 1 0 2.115238 -4.751275 -0.982964 26 1 0 3.366564 -4.470519 1.134731 27 1 0 3.666257 -2.218988 2.114194 28 1 0 2.700865 -0.231340 0.976603 29 1 0 -2.294512 -2.294566 1.594298 30 1 0 -4.750436 -2.469424 1.872658 31 1 0 -6.247851 -1.038336 0.519258 32 1 0 -5.295895 0.587155 -1.087182 33 1 0 -2.831692 0.736094 -1.378170 34 1 0 2.722151 3.963532 1.997051 35 1 0 3.573462 3.759632 0.468552 36 1 0 3.542054 2.445149 1.644418 37 1 0 -1.744608 2.801695 -0.008339 38 1 0 -1.190005 2.866139 -1.690962 39 1 0 -1.678556 4.356219 -0.863151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.798289 0.000000 3 N 2.775845 1.672883 0.000000 4 C 2.955793 2.605895 1.289760 0.000000 5 C 4.398353 3.966011 2.388105 1.466156 0.000000 6 Al 4.151236 3.226361 3.531405 4.090806 5.019092 7 O 2.614049 1.537305 2.593324 3.426901 4.702930 8 C 1.391002 2.722663 3.413924 3.429781 4.705341 9 C 2.393510 4.023935 4.651471 4.408554 5.569500 10 C 2.753440 4.550632 5.252773 4.905284 6.089974 11 C 2.386306 4.064683 4.863468 4.593174 5.862465 12 C 1.386301 2.785343 3.697876 3.662744 5.046722 13 C 5.106201 5.076162 3.640652 2.473940 1.394849 14 C 6.469701 6.328952 4.788778 3.745132 2.407939 15 C 7.136306 6.657107 5.006345 4.237475 2.774063 16 C 6.655474 5.861793 4.192186 3.745579 2.404023 17 C 5.342471 4.482386 2.812661 2.478785 1.393768 18 C 5.103400 4.594828 5.297440 5.786212 6.807861 19 O 5.323538 3.952995 3.816314 4.543230 5.116503 20 C 3.793289 3.603414 2.909300 2.383659 2.931076 21 N 3.959068 3.543244 3.234180 3.146782 3.860494 22 C 5.682047 4.184991 3.533221 4.216225 4.443852 23 H 2.464193 2.828497 2.089996 1.090687 2.184690 24 H 2.156138 2.830964 3.339264 3.510736 4.646634 25 H 3.377937 4.865447 5.380560 5.099344 6.117177 26 H 3.837157 5.634240 6.291369 5.853003 6.945402 27 H 3.369583 4.926446 5.703501 5.379229 6.583090 28 H 2.145034 2.930361 3.829813 3.897452 5.235163 29 H 4.806258 5.150215 3.962414 2.680412 2.149408 30 H 7.160396 7.214118 5.743414 4.615353 3.390908 31 H 8.211696 7.723938 6.066643 5.320978 3.858139 32 H 7.457222 6.474951 4.844151 4.616487 3.386360 33 H 5.225514 4.041708 2.478572 2.674459 2.139278 34 H 6.029197 5.522113 6.016397 6.398528 7.265669 35 H 5.541038 4.899281 5.795393 6.461409 7.537720 36 H 4.764698 4.653816 5.494291 5.846047 6.967157 37 H 5.581286 4.293483 3.307182 3.665040 3.654199 38 H 5.362605 3.707574 3.048429 3.949953 4.238637 39 H 6.770819 5.235979 4.568273 5.226462 5.280475 6 7 8 9 10 6 Al 0.000000 7 O 1.885799 0.000000 8 C 5.491454 3.885136 0.000000 9 C 6.482474 5.000069 1.387313 0.000000 10 C 6.395941 5.154506 2.404335 1.391105 0.000000 11 C 5.293036 4.278971 2.785656 2.413648 1.389828 12 C 4.008655 2.894837 2.427719 2.795480 2.410517 13 C 6.033816 5.801312 5.244619 5.812936 6.219819 14 C 7.138182 7.043911 6.540369 7.079988 7.523451 15 C 7.363101 7.349688 7.261294 7.983722 8.540523 16 C 6.548053 6.517394 6.894747 7.820493 8.453849 17 C 5.326274 5.152127 5.682510 6.697458 7.321042 18 C 1.942605 3.082616 6.488736 7.260760 6.873527 19 O 1.718729 2.942170 6.533029 7.684019 7.806695 20 C 2.940129 3.364794 4.804401 5.530847 5.426297 21 N 1.899693 2.814760 5.178843 5.979864 5.793790 22 C 2.837082 3.647206 6.717564 7.933854 8.232950 23 H 4.428363 3.647553 2.831405 3.566351 3.937373 24 H 5.924725 4.238748 1.085350 2.151472 3.391823 25 H 7.503035 5.970735 2.143074 1.083311 2.151959 26 H 7.373912 6.203971 3.384909 2.145945 1.083719 27 H 5.604019 4.875586 3.868917 3.395161 2.149234 28 H 3.183545 2.460229 3.403396 3.877818 3.398922 29 H 6.151078 5.851888 4.888408 5.228838 5.484421 30 H 7.994812 7.924477 7.148983 7.512614 7.875691 31 H 8.355295 8.407768 8.295124 8.980534 9.544706 32 H 7.042431 7.079849 7.717725 8.720341 9.404984 33 H 4.860439 4.644532 5.669401 6.832705 7.501532 34 H 2.537063 4.033386 7.419600 8.152715 7.692352 35 H 2.577056 3.377930 6.887273 7.710143 7.392954 36 H 2.560724 3.260025 6.120615 6.714769 6.161867 37 H 3.073556 3.919178 6.566176 7.701535 7.965378 38 H 3.278969 3.497795 6.257066 7.553492 8.024355 39 H 3.698478 4.657779 7.794977 9.023819 9.327492 11 12 13 14 15 11 C 0.000000 12 C 1.389490 0.000000 13 C 6.114054 5.573941 0.000000 14 C 7.471408 6.959675 1.386676 0.000000 15 C 8.440280 7.758327 2.403207 1.390900 0.000000 16 C 8.262601 7.390695 2.782009 2.412883 1.391307 17 C 7.062789 6.107282 2.416206 2.785840 2.404542 18 C 5.588855 4.529114 7.688790 8.836667 9.175457 19 O 6.825814 5.490295 6.277988 7.158398 7.054644 20 C 4.568394 3.644429 3.461245 4.595006 5.176224 21 N 4.745610 3.672815 4.569489 5.669201 6.111047 22 C 7.410641 6.084713 5.655685 6.349900 6.029918 23 H 3.694895 2.990466 2.657124 4.035821 4.819063 24 H 3.870957 3.408248 5.282535 6.477465 7.054297 25 H 3.395968 3.878783 6.253112 7.419642 8.330188 26 H 2.145776 3.390407 6.915204 8.159614 9.261754 27 H 1.083264 2.141795 6.740406 8.069047 9.091614 28 H 2.159715 1.082452 5.842245 7.202839 7.928851 29 H 5.426161 5.095933 1.084721 2.149941 3.389952 30 H 7.897447 7.549620 2.144818 1.083570 2.150255 31 H 9.477863 8.828983 3.384689 2.146792 1.084133 32 H 9.193128 8.246695 3.865572 3.394571 2.150054 33 H 7.171517 6.072410 3.390060 3.868699 3.394582 34 H 6.367421 5.383879 8.069802 9.130276 9.441716 35 H 6.159076 5.081912 8.516919 9.673291 9.939711 36 H 4.825685 3.944466 7.726388 8.945892 9.439880 37 H 7.176298 5.934464 4.750553 5.381852 5.107174 38 H 7.344516 5.999849 5.569350 6.284210 5.906374 39 H 8.487722 7.161319 6.444453 6.976090 6.487264 16 17 18 19 20 16 C 0.000000 17 C 1.384766 0.000000 18 C 8.439893 7.233043 0.000000 19 O 6.033463 4.959853 3.194737 0.000000 20 C 4.826850 3.769106 4.334063 3.731160 0.000000 21 N 5.588387 4.473803 3.214362 2.896772 1.165749 22 C 4.900943 3.962487 4.536951 1.394307 3.848081 23 H 4.580960 3.433033 5.883013 5.217393 2.478284 24 H 6.608867 5.444013 7.101188 6.727023 5.303418 25 H 8.244037 7.213966 8.330691 8.629574 6.444500 26 H 9.291686 8.223666 7.728525 8.827651 6.286968 27 H 8.975291 7.806622 5.588336 7.234748 4.922013 28 H 7.490660 6.197623 3.492767 4.796907 3.275881 29 H 3.866511 3.396191 7.633399 6.673297 3.406558 30 H 3.394971 3.869391 9.606450 8.110027 5.289971 31 H 2.148405 3.385870 10.161661 7.952549 6.176301 32 H 1.083568 2.141349 8.952573 6.279102 5.647579 33 H 2.155480 1.083049 6.802184 4.283891 3.947149 34 H 8.749691 7.640531 1.095320 3.468234 4.645614 35 H 9.105335 7.869144 1.094036 3.516676 5.268095 36 H 8.819318 7.583500 1.095738 4.086970 4.379655 37 H 4.093204 3.221454 4.859358 2.079336 3.156527 38 H 4.669331 3.651898 5.056124 2.071877 4.210193 39 H 5.319933 4.602174 5.179632 2.044626 4.790928 21 22 23 24 25 21 N 0.000000 22 C 3.381855 0.000000 23 H 3.320853 5.101151 0.000000 24 H 5.714098 6.739498 3.167585 0.000000 25 H 6.972504 8.788002 4.290964 2.476030 0.000000 26 H 6.690458 9.268629 4.835074 4.285952 2.475736 27 H 5.006775 7.934501 4.477481 4.954217 4.290749 28 H 3.002398 5.568775 3.409251 4.294071 4.961116 29 H 4.564313 6.251636 2.405601 5.098364 5.667768 30 H 6.405682 7.352794 4.717641 7.142034 7.778104 31 H 7.097203 6.862541 5.883093 8.054917 9.272748 32 H 6.280984 5.011128 5.532752 7.351759 9.134254 33 H 4.398729 3.208459 3.750251 5.366829 7.398616 34 H 3.502540 4.779281 6.524310 8.048940 9.230206 35 H 4.161366 4.898770 6.608330 7.429778 8.756075 36 H 3.385425 5.355035 5.738015 6.862029 7.792783 37 H 2.942370 1.101004 4.551240 6.631918 8.537896 38 H 3.896826 1.100454 4.908571 6.123825 8.333720 39 H 4.301453 1.096088 6.144104 7.775706 9.866797 26 27 28 29 30 26 H 0.000000 27 H 2.473572 0.000000 28 H 4.294042 2.485325 0.000000 29 H 6.082249 5.983876 5.439875 0.000000 30 H 8.392532 8.423881 7.831591 2.477826 0.000000 31 H 10.227202 10.110752 8.996662 4.285173 2.474259 32 H 10.274004 9.921865 8.299235 4.950045 4.289622 33 H 8.475958 7.946852 6.090162 4.278905 4.952253 34 H 8.502475 6.255287 4.317258 8.030748 9.860931 35 H 8.259660 6.201665 4.116722 8.506100 10.490945 36 H 6.936646 4.689381 2.883951 7.518838 9.642122 37 H 8.961908 7.680486 5.470982 5.370542 6.352783 38 H 9.086991 7.995062 5.643505 6.216570 7.337866 39 H 10.361278 8.981367 6.603766 7.116980 7.969348 31 32 33 34 35 31 H 0.000000 32 H 2.475701 0.000000 33 H 4.291734 2.485790 0.000000 34 H 10.376102 9.230464 7.256283 0.000000 35 H 10.930749 9.547273 7.319711 1.761424 0.000000 36 H 10.451933 9.435206 7.258205 1.761271 1.763948 37 H 5.941667 4.322006 2.706455 5.032235 5.424660 38 H 6.761050 4.734622 2.707409 5.487320 5.305889 39 H 7.203523 5.228879 3.834094 5.263191 5.450967 36 37 38 39 36 H 0.000000 37 H 5.550452 0.000000 38 H 5.804686 1.772839 0.000000 39 H 6.098759 1.775278 1.773215 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2821624 0.2172803 0.1456239 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2052.1341289892 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2052.1031064787 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.45412917 A.U. after 8 cycles Convg = 0.3392D-08 -V/T = 2.0027 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12976590D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000282890 -0.000256126 0.000343541 2 16 0.002708710 -0.001240682 -0.000939416 3 7 -0.000646129 0.001143091 -0.000922721 4 6 -0.001747123 -0.003677591 -0.006338181 5 6 -0.000517663 -0.001512787 -0.003019371 6 13 -0.001330700 0.001118538 0.001514538 7 8 -0.001010752 0.000337243 -0.002030567 8 6 0.000191875 -0.000186762 -0.000042772 9 6 0.000192673 -0.000123602 -0.000014393 10 6 0.000122117 0.000054793 0.000023472 11 6 -0.000107891 0.000030653 0.000153003 12 6 -0.000512952 -0.000030448 0.000413090 13 6 0.000271774 -0.000557041 -0.001486068 14 6 0.000417239 0.000315131 0.000256217 15 6 -0.000007396 0.000262323 0.000686931 16 6 -0.000764963 0.000453938 0.000334073 17 6 -0.001045451 -0.000296654 -0.001330321 18 6 0.000453737 0.000186439 -0.000976546 19 8 0.000713862 0.000675157 -0.001779672 20 6 0.001233376 0.002360123 0.015801811 21 7 0.001557525 0.000898795 -0.000491872 22 6 0.000106673 0.000025954 0.000181432 23 1 -0.000045376 -0.000080613 -0.000288841 24 1 0.000047540 -0.000011119 -0.000023090 25 1 0.000035718 -0.000011286 -0.000003446 26 1 0.000023667 0.000010089 -0.000000068 27 1 -0.000013813 0.000001972 0.000014843 28 1 -0.000098917 -0.000005288 0.000057356 29 1 0.000064628 -0.000041335 -0.000169870 30 1 0.000069763 0.000079448 0.000092700 31 1 0.000006629 0.000036229 0.000132886 32 1 -0.000100437 0.000074403 0.000112175 33 1 -0.000126657 -0.000027082 -0.000138155 34 1 0.000088654 0.000017311 -0.000065950 35 1 0.000026092 0.000003874 -0.000097041 36 1 0.000029712 0.000000223 -0.000094733 37 1 0.000104347 -0.000053488 0.000045922 38 1 -0.000059477 0.000041901 -0.000007427 39 1 -0.000047724 -0.000015722 0.000096530 ------------------------------------------------------------------- Cartesian Forces: Max 0.015801811 RMS 0.001767431 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000016 Magnitude of corrector gradient = 0.0191029439 Magnitude of analytic gradient = 0.0191176913 Magnitude of difference = 0.0000653782 Angle between gradients (degrees)= 0.1910 Pt 54 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.876190 -1.401305 -0.620971 2 16 0 1.138467 -0.012224 -1.492815 3 7 0 -0.493671 -0.047790 -1.127828 4 6 0 -0.979720 -0.778279 -0.182465 5 6 0 -2.424523 -0.787911 0.066829 6 13 0 1.287789 2.569733 0.436062 7 8 0 1.750283 1.204868 -0.780236 8 6 0 1.705563 -2.658142 -1.192056 9 6 0 2.241287 -3.765780 -0.551135 10 6 0 2.944635 -3.604578 0.638188 11 6 0 3.116278 -2.340078 1.188825 12 6 0 2.579085 -1.223204 0.560575 13 6 0 -2.958959 -1.679715 0.996699 14 6 0 -4.333295 -1.770365 1.157501 15 6 0 -5.173138 -0.961587 0.399122 16 6 0 -4.639465 -0.049104 -0.505480 17 6 0 -3.267585 0.041336 -0.670861 18 6 0 2.941351 3.246033 1.198995 19 8 0 0.144014 3.622141 -0.297579 20 6 0 -0.396614 0.531434 1.721681 21 7 0 0.303825 1.457753 1.621192 22 6 0 -1.163136 3.398348 -0.728134 23 1 0 -0.387867 -1.528388 0.343515 24 1 0 1.160939 -2.771840 -2.123958 25 1 0 2.115252 -4.751274 -0.982966 26 1 0 3.366577 -4.470520 1.134731 27 1 0 3.666248 -2.218992 2.114206 28 1 0 2.700853 -0.231346 0.976617 29 1 0 -2.294506 -2.294599 1.594229 30 1 0 -4.750411 -2.469416 1.872669 31 1 0 -6.247852 -1.038294 0.519330 32 1 0 -5.295917 0.587165 -1.087158 33 1 0 -2.831715 0.736079 -1.378211 34 1 0 2.722203 3.963553 1.997033 35 1 0 3.573415 3.759608 0.468484 36 1 0 3.542073 2.445153 1.644378 37 1 0 -1.744600 2.801692 -0.008336 38 1 0 -1.190013 2.866147 -1.690961 39 1 0 -1.678560 4.356222 -0.863130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.798303 0.000000 3 N 2.775814 1.672829 0.000000 4 C 2.955786 2.605873 1.289794 0.000000 5 C 4.398347 3.965991 2.388133 1.466184 0.000000 6 Al 4.151226 3.226354 3.531399 4.090642 5.019101 7 O 2.614068 1.537335 2.593319 3.426824 4.702946 8 C 1.391003 2.722671 3.413897 3.429855 4.705334 9 C 2.393515 4.023948 4.651453 4.408624 5.569503 10 C 2.753447 4.550651 5.252761 4.905304 6.089985 11 C 2.386310 4.064706 4.863455 4.593131 5.862472 12 C 1.386302 2.785366 3.697855 3.662672 5.046718 13 C 5.106176 5.076132 3.640665 2.473945 1.394845 14 C 6.469688 6.328935 4.788810 3.745157 2.407943 15 C 7.136313 6.657107 5.006397 4.237523 2.774070 16 C 6.655489 5.861799 4.192246 3.745632 2.404025 17 C 5.342482 4.482384 2.812714 2.478835 1.393768 18 C 5.103391 4.594831 5.297429 5.786045 6.807871 19 O 5.323535 3.952991 3.816327 4.543097 5.116516 20 C 3.793302 3.603474 2.909403 2.383513 2.931147 21 N 3.959020 3.543233 3.234157 3.146507 3.860432 22 C 5.682047 4.184987 3.533243 4.216113 4.443853 23 H 2.464211 2.828526 2.090028 1.090693 2.184681 24 H 2.156135 2.830959 3.339230 3.510855 4.646618 25 H 3.377941 4.865455 5.380542 5.099446 6.117179 26 H 3.837164 5.634260 6.291361 5.853029 6.945420 27 H 3.369587 4.926471 5.703493 5.379162 6.583103 28 H 2.145032 2.930386 3.829800 3.897336 5.235166 29 H 4.806224 5.150183 3.962417 2.680397 2.149410 30 H 7.160373 7.214095 5.743439 4.615369 3.390909 31 H 8.211706 7.723941 6.066698 5.321028 3.858146 32 H 7.457242 6.474961 4.844212 4.616542 3.386358 33 H 5.225533 4.041713 2.478628 2.674504 2.139274 34 H 6.029211 5.522142 6.016433 6.398391 7.265734 35 H 5.540985 4.899222 5.795315 6.461207 7.537674 36 H 4.764684 4.653816 5.494281 5.845895 6.967183 37 H 5.581274 4.293469 3.307209 3.664908 3.654202 38 H 5.362614 3.707573 3.048449 3.949889 4.238630 39 H 6.770820 5.235977 4.568298 5.226354 5.280473 6 7 8 9 10 6 Al 0.000000 7 O 1.885772 0.000000 8 C 5.491446 3.885156 0.000000 9 C 6.482472 5.000091 1.387315 0.000000 10 C 6.395945 5.154529 2.404336 1.391105 0.000000 11 C 5.293040 4.278993 2.785654 2.413647 1.389828 12 C 4.008656 2.894860 2.427715 2.795478 2.410517 13 C 6.033821 5.801317 5.244591 5.812918 6.219811 14 C 7.138172 7.043916 6.540365 7.079988 7.523449 15 C 7.363095 7.349706 7.261314 7.983745 8.540538 16 C 6.548064 6.517424 6.894769 7.820518 8.453871 17 C 5.326302 5.152162 5.682519 6.697472 7.321063 18 C 1.942605 3.082588 6.488727 7.260755 6.873528 19 O 1.718725 2.942154 6.533030 7.684024 7.806703 20 C 2.940186 3.364858 4.804415 5.530846 5.426278 21 N 1.899794 2.814791 5.178786 5.979804 5.793735 22 C 2.837074 3.647202 6.717568 7.933861 8.232957 23 H 4.428429 3.647628 2.831390 3.566338 3.937380 24 H 5.924710 4.238764 1.085350 2.151474 3.391824 25 H 7.503031 5.970756 2.143074 1.083310 2.151959 26 H 7.373918 6.203993 3.384910 2.145945 1.083719 27 H 5.604028 4.875606 3.868915 3.395160 2.149234 28 H 3.183550 2.460249 3.403393 3.877815 3.398920 29 H 6.151090 5.851894 4.888364 5.228802 5.484401 30 H 7.994793 7.924474 7.148969 7.512604 7.875675 31 H 8.355278 8.407783 8.295153 8.980565 9.544724 32 H 7.042440 7.079880 7.717755 8.720372 9.405010 33 H 4.860472 4.644572 5.669417 6.832726 7.501559 34 H 2.537106 4.033385 7.419614 8.152731 7.692369 35 H 2.577002 3.377841 6.887218 7.710101 7.392929 36 H 2.560731 3.259995 6.120599 6.714760 6.161866 37 H 3.073545 3.919169 6.566171 7.701533 7.965376 38 H 3.278962 3.497801 6.257079 7.553508 8.024371 39 H 3.698468 4.657775 7.794984 9.023827 9.327498 11 12 13 14 15 11 C 0.000000 12 C 1.389490 0.000000 13 C 6.114041 5.573916 0.000000 14 C 7.471391 6.959648 1.386677 0.000000 15 C 8.440277 7.758316 2.403205 1.390898 0.000000 16 C 8.262613 7.390700 2.782001 2.412879 1.391308 17 C 7.062809 6.107294 2.416200 2.785840 2.404548 18 C 5.588859 4.529116 7.688795 8.836653 9.175445 19 O 6.825820 5.490298 6.278000 7.158399 7.054648 20 C 4.568362 3.644408 3.461270 4.595000 5.176239 21 N 4.745562 3.672771 4.569405 5.669095 6.110956 22 C 7.410645 6.084713 5.655683 6.349891 6.029913 23 H 3.694918 2.990494 2.657078 4.035781 4.819043 24 H 3.870955 3.408244 5.282499 6.477463 7.054323 25 H 3.395967 3.878780 6.253093 7.419648 8.330218 26 H 2.145777 3.390407 6.915204 8.159618 9.261774 27 H 1.083264 2.141796 6.740402 8.069030 9.091608 28 H 2.159714 1.082452 5.842230 7.202815 7.928839 29 H 5.426140 5.095902 1.084722 2.149933 3.389945 30 H 7.897415 7.549579 2.144819 1.083570 2.150252 31 H 9.477858 8.828970 3.384689 2.146793 1.084133 32 H 9.193143 8.246703 3.865563 3.394566 2.150055 33 H 7.171544 6.072433 3.390052 3.868700 3.394591 34 H 6.367438 5.383896 8.069866 9.130316 9.441754 35 H 6.159062 5.081888 8.516875 9.673231 9.939652 36 H 4.825688 3.944467 7.726412 8.945896 9.439886 37 H 7.176290 5.934450 4.750555 5.381841 5.107168 38 H 7.344528 5.999859 5.569340 6.284202 5.906376 39 H 8.487722 7.161317 6.444449 6.976076 6.487253 16 17 18 19 20 16 C 0.000000 17 C 1.384769 0.000000 18 C 8.439901 7.233071 0.000000 19 O 6.033484 4.959890 3.194728 0.000000 20 C 4.826909 3.769207 4.334081 3.731242 0.000000 21 N 5.588333 4.473780 3.214457 2.896860 1.165668 22 C 4.900955 3.962513 4.536942 1.394310 3.848161 23 H 4.580956 3.433041 5.883080 5.217457 2.478363 24 H 6.608891 5.444012 7.101174 6.727019 5.303445 25 H 8.244064 7.213976 8.330685 8.629579 6.444501 26 H 9.291712 8.223692 7.728528 8.827661 6.286944 27 H 8.975302 7.806646 5.588344 7.234756 4.921968 28 H 7.490667 6.197644 3.492772 4.796912 3.275860 29 H 3.866504 3.396190 7.633414 6.673315 3.406567 30 H 3.394968 3.869392 9.606424 8.110021 5.289937 31 H 2.148404 3.385875 10.161636 7.952543 6.176299 32 H 1.083567 2.141346 8.952578 6.279121 5.647641 33 H 2.155489 1.083048 6.802217 4.283933 3.947268 34 H 8.749750 7.640615 1.095320 3.468266 4.645673 35 H 9.105289 7.869112 1.094035 3.516610 5.268087 36 H 8.819341 7.583542 1.095738 4.086968 4.379675 37 H 4.093218 3.221488 4.859344 2.079342 3.156596 38 H 4.669344 3.651912 5.056118 2.071875 4.210284 39 H 5.319941 4.602196 5.179619 2.044626 4.790995 21 22 23 24 25 21 N 0.000000 22 C 3.381895 0.000000 23 H 3.320834 5.101196 0.000000 24 H 5.714039 6.739500 3.167553 0.000000 25 H 6.972441 8.788009 4.290938 2.476032 0.000000 26 H 6.690405 9.268638 4.835081 4.285954 2.475737 27 H 5.006737 7.934505 4.477514 4.954215 4.290748 28 H 3.002379 5.568776 3.409301 4.294067 4.961114 29 H 4.564230 6.251641 2.405543 5.098310 5.667729 30 H 6.405560 7.352779 4.717588 7.142026 7.778101 31 H 7.097099 6.862528 5.883071 8.054957 9.272790 32 H 6.280939 5.011140 5.532752 7.351793 9.134288 33 H 4.398732 3.208493 3.750273 5.366836 7.398632 34 H 3.502690 4.779315 6.524421 8.048951 9.230222 35 H 4.161429 4.898706 6.608349 7.429711 8.756030 36 H 3.385520 5.355034 5.738092 6.862009 7.792773 37 H 2.942376 1.101003 4.551277 6.631913 8.537896 38 H 3.896855 1.100453 4.908612 6.123835 8.333735 39 H 4.301491 1.096087 6.144145 7.775712 9.866806 26 27 28 29 30 26 H 0.000000 27 H 2.473571 0.000000 28 H 4.294041 2.485324 0.000000 29 H 6.082238 5.983868 5.439859 0.000000 30 H 8.392524 8.423847 7.831552 2.477813 0.000000 31 H 10.227225 10.110740 8.996644 4.285167 2.474261 32 H 10.274033 9.921878 8.299245 4.950037 4.289620 33 H 8.475988 7.946884 6.090192 4.278902 4.952253 34 H 8.502492 6.255303 4.317277 8.030820 9.860958 35 H 8.259642 6.201668 4.116707 8.506069 10.490879 36 H 6.936647 4.689393 2.883955 7.518870 9.642115 37 H 8.961908 7.680478 5.470970 5.370548 6.352767 38 H 9.087009 7.995075 5.643516 6.216565 7.337855 39 H 10.361285 8.981366 6.603764 7.116981 7.969328 31 32 33 34 35 31 H 0.000000 32 H 2.475702 0.000000 33 H 4.291742 2.485795 0.000000 34 H 10.376124 9.230519 7.256367 0.000000 35 H 10.930678 9.547223 7.319679 1.761425 0.000000 36 H 10.451926 9.435226 7.258247 1.761276 1.763945 37 H 5.941649 4.322018 2.706498 5.032271 5.424596 38 H 6.761049 4.734637 2.707432 5.487352 5.305820 39 H 7.203501 5.228887 3.834124 5.263215 5.450906 36 37 38 39 36 H 0.000000 37 H 5.550451 0.000000 38 H 5.804685 1.772836 0.000000 39 H 6.098753 1.775274 1.773219 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2821625 0.2172799 0.1456241 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2052.1334280916 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2052.1024055126 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.45412918 A.U. after 6 cycles Convg = 0.6717D-08 -V/T = 2.0027 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12965386D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000282830 -0.000256393 0.000342681 2 16 0.002728116 -0.001231001 -0.000933172 3 7 -0.000663615 0.001143435 -0.000887173 4 6 -0.001768064 -0.003709220 -0.006388149 5 6 -0.000502301 -0.001496827 -0.003003602 6 13 -0.001336674 0.001107467 0.001525243 7 8 -0.001015359 0.000324685 -0.002034989 8 6 0.000191404 -0.000185659 -0.000043146 9 6 0.000192434 -0.000122663 -0.000014487 10 6 0.000121691 0.000054611 0.000023463 11 6 -0.000108290 0.000030705 0.000152337 12 6 -0.000511705 -0.000028683 0.000411682 13 6 0.000270939 -0.000557346 -0.001480474 14 6 0.000417229 0.000311252 0.000252958 15 6 -0.000007084 0.000263790 0.000685457 16 6 -0.000761607 0.000451763 0.000330565 17 6 -0.001042528 -0.000295399 -0.001326770 18 6 0.000452317 0.000185317 -0.000975522 19 8 0.000710701 0.000673618 -0.001776819 20 6 0.001126590 0.002217639 0.015802636 21 7 0.001672540 0.001051148 -0.000517343 22 6 0.000107113 0.000026469 0.000181042 23 1 -0.000040185 -0.000062802 -0.000277927 24 1 0.000047694 -0.000011595 -0.000023193 25 1 0.000035747 -0.000011393 -0.000003530 26 1 0.000023634 0.000010092 -0.000000023 27 1 -0.000014003 0.000002201 0.000014960 28 1 -0.000099225 -0.000005100 0.000057598 29 1 0.000065100 -0.000039415 -0.000169369 30 1 0.000070047 0.000079298 0.000092523 31 1 0.000006481 0.000036532 0.000133401 32 1 -0.000101346 0.000074645 0.000111609 33 1 -0.000127336 -0.000026069 -0.000138297 34 1 0.000087888 0.000016582 -0.000066901 35 1 0.000027949 0.000005011 -0.000097076 36 1 0.000029456 0.000000415 -0.000094847 37 1 0.000104667 -0.000053671 0.000046557 38 1 -0.000059740 0.000042183 -0.000007805 39 1 -0.000047845 -0.000015624 0.000095901 ------------------------------------------------------------------- Cartesian Forces: Max 0.015802636 RMS 0.001768861 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000021 Magnitude of corrector gradient = 0.0191081686 Magnitude of analytic gradient = 0.0191331557 Magnitude of difference = 0.0000334467 Angle between gradients (degrees)= 0.0666 Pt 54 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17239 NET REACTION COORDINATE UP TO THIS POINT = 2.24100 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.875797 -1.401663 -0.620497 2 16 0 1.139902 -0.012869 -1.493295 3 7 0 -0.494482 -0.046421 -1.128877 4 6 0 -0.982205 -0.783522 -0.191418 5 6 0 -2.425226 -0.789996 0.062674 6 13 0 1.286962 2.570420 0.437017 7 8 0 1.749220 1.205195 -0.782362 8 6 0 1.705825 -2.658401 -1.192118 9 6 0 2.241548 -3.765950 -0.551157 10 6 0 2.944800 -3.604501 0.638218 11 6 0 3.116132 -2.340034 1.189029 12 6 0 2.578384 -1.223241 0.561138 13 6 0 -2.958585 -1.680478 0.994674 14 6 0 -4.332722 -1.769936 1.157851 15 6 0 -5.173145 -0.961232 0.400052 16 6 0 -4.640512 -0.048477 -0.505026 17 6 0 -3.269021 0.040936 -0.672680 18 6 0 2.941980 3.246290 1.197650 19 8 0 0.144751 3.622843 -0.299426 20 6 0 -0.394977 0.534661 1.743678 21 7 0 0.305778 1.458962 1.620539 22 6 0 -1.162985 3.398384 -0.727887 23 1 0 -0.388572 -1.529409 0.338862 24 1 0 1.161720 -2.772033 -2.124341 25 1 0 2.115834 -4.751464 -0.983022 26 1 0 3.366959 -4.470352 1.134731 27 1 0 3.666024 -2.218954 2.114446 28 1 0 2.699221 -0.231425 0.977560 29 1 0 -2.293431 -2.295237 1.591466 30 1 0 -4.749266 -2.468110 1.874190 31 1 0 -6.247743 -1.037721 0.521487 32 1 0 -5.297581 0.588393 -1.085328 33 1 0 -2.833810 0.735656 -1.380478 34 1 0 2.723618 3.963814 1.995938 35 1 0 3.573908 3.759708 0.466926 36 1 0 3.542545 2.445159 1.642837 37 1 0 -1.742874 2.800819 -0.007565 38 1 0 -1.190997 2.866830 -1.691082 39 1 0 -1.679344 4.355961 -0.861568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797795 0.000000 3 N 2.777293 1.674854 0.000000 4 C 2.955399 2.606171 1.288418 0.000000 5 C 4.397688 3.966750 2.387566 1.465235 0.000000 6 Al 4.152410 3.228175 3.531773 4.097924 5.021242 7 O 2.614944 1.536350 2.592453 3.429999 4.703283 8 C 1.391054 2.722098 3.415815 3.426672 4.704362 9 C 2.393415 4.023291 4.653442 4.406458 5.568830 10 C 2.753112 4.549816 5.254638 4.905873 6.090145 11 C 2.386075 4.063994 4.865170 4.596165 5.863271 12 C 1.386262 2.784767 3.699129 3.665718 5.047007 13 C 5.104681 5.076269 3.640249 2.473342 1.395010 14 C 6.468683 6.329729 4.788707 3.744262 2.407952 15 C 7.136041 6.658733 5.006435 4.236200 2.773843 16 C 6.656330 5.864395 4.192703 3.744576 2.404085 17 C 5.343498 4.484965 2.813151 2.478079 1.393982 18 C 5.103516 4.594648 5.297541 5.793801 6.810777 19 O 5.324027 3.953991 3.815770 4.549477 5.119477 20 C 3.807242 3.624036 2.932427 2.413926 2.949984 21 N 3.958583 3.543728 3.235101 3.157661 3.865636 22 C 5.682094 4.186381 3.531908 4.220050 4.445309 23 H 2.462531 2.827177 2.089193 1.090846 2.184255 24 H 2.156238 2.830491 3.341095 3.505251 4.645179 25 H 3.377900 4.864885 5.382607 5.095984 6.116203 26 H 3.836827 5.633424 6.293315 5.853770 6.945771 27 H 3.369390 4.925840 5.705160 5.383633 6.584452 28 H 2.145057 2.929909 3.830280 3.901823 5.235359 29 H 4.803511 5.149052 3.961522 2.680163 2.149494 30 H 7.159066 7.214601 5.743359 4.614685 3.390990 31 H 8.211485 7.725734 6.066827 5.319656 3.857916 32 H 7.458803 6.478359 4.845064 4.615592 3.386486 33 H 5.227437 4.045170 2.479395 2.673986 2.139449 34 H 6.029335 5.522401 6.016862 6.407406 7.269582 35 H 5.541283 4.898896 5.795257 6.467807 7.540082 36 H 4.764323 4.652948 5.494357 5.853396 6.969752 37 H 5.579545 4.293557 3.304935 3.668776 3.655747 38 H 5.363899 3.710105 3.047661 3.951918 4.239265 39 H 6.771070 5.237739 4.566872 5.229665 5.281235 6 7 8 9 10 6 Al 0.000000 7 O 1.887965 0.000000 8 C 5.492732 3.885506 0.000000 9 C 6.483619 5.000813 1.387262 0.000000 10 C 6.396762 5.155641 2.404224 1.391129 0.000000 11 C 5.293765 4.280593 2.785711 2.413790 1.389829 12 C 4.009370 2.896517 2.427952 2.795716 2.410519 13 C 6.033720 5.800724 5.243579 5.812072 6.219235 14 C 7.137166 7.043142 6.540319 7.079958 7.523162 15 C 7.362534 7.349194 7.261929 7.984292 8.540762 16 C 6.548359 6.517460 6.896361 7.822051 8.455133 17 C 5.327917 5.152696 5.683778 6.698771 7.322516 18 C 1.942794 3.083698 6.488794 7.260885 6.873595 19 O 1.718891 2.941525 6.533596 7.684672 7.807301 20 C 2.946285 3.380544 4.819535 5.541912 5.432201 21 N 1.897047 2.814580 5.179174 5.980232 5.793794 22 C 2.836330 3.646092 6.717904 7.934089 8.232894 23 H 4.430085 3.647651 2.829314 3.565358 3.937891 24 H 5.926048 4.238443 1.085358 2.151467 3.391770 25 H 7.504234 5.971303 2.143068 1.083305 2.152005 26 H 7.374665 6.205173 3.384784 2.145915 1.083717 27 H 5.604624 4.877544 3.868961 3.395256 2.149222 28 H 3.183866 2.462459 3.403608 3.878054 3.398986 29 H 6.150333 5.850736 4.886131 5.226841 5.482875 30 H 7.993016 7.923431 7.148892 7.512534 7.875129 31 H 8.354496 8.407266 8.295920 8.981195 9.544885 32 H 7.042880 7.080228 7.720153 8.722620 9.406796 33 H 4.863168 4.645683 5.671277 6.834580 7.503627 34 H 2.536881 4.034648 7.419794 8.152873 7.692316 35 H 2.577872 3.378719 6.887255 7.710201 7.393016 36 H 2.560733 3.261153 6.120199 6.714468 6.161570 37 H 3.070935 3.916765 6.565042 7.700232 7.963632 38 H 3.279778 3.497381 6.258492 7.554838 8.025496 39 H 3.697763 4.657108 7.795506 9.024145 9.327434 11 12 13 14 15 11 C 0.000000 12 C 1.389477 0.000000 13 C 6.113508 5.572705 0.000000 14 C 7.470703 6.958327 1.386680 0.000000 15 C 8.440124 7.757628 2.403157 1.390888 0.000000 16 C 8.263570 7.391159 2.782338 2.413155 1.391398 17 C 7.064359 6.108404 2.416548 2.785957 2.404326 18 C 5.589045 4.529245 7.689663 8.836594 9.175765 19 O 6.826456 5.490689 6.279379 7.159153 7.055709 20 C 4.571585 3.650958 3.469861 4.600021 5.184006 21 N 4.745172 3.671686 4.572073 5.670585 6.112734 22 C 7.410456 6.084312 5.655637 6.349391 6.029916 23 H 3.696329 2.990982 2.656667 4.035457 4.818580 24 H 3.871017 3.408443 5.281729 6.478107 7.055642 25 H 3.396086 3.879013 6.252358 7.420022 8.331145 26 H 2.145721 3.390367 6.914877 8.159527 9.262130 27 H 1.083253 2.141768 6.740125 8.068248 9.091310 28 H 2.159807 1.082455 5.840447 7.200538 7.927187 29 H 5.424697 5.093656 1.084675 2.150040 3.389954 30 H 7.896223 7.547731 2.144866 1.083558 2.150218 31 H 9.477541 8.828165 3.384612 2.146719 1.084139 32 H 9.194506 8.247647 3.865887 3.394778 2.150158 33 H 7.173844 6.074453 3.390371 3.868829 3.394437 34 H 6.367391 5.383799 8.071431 9.130729 9.442553 35 H 6.159370 5.082295 8.517488 9.673114 9.939954 36 H 4.825540 3.944216 7.726946 8.945506 9.439877 37 H 7.174269 5.932095 4.750205 5.381199 5.107439 38 H 7.345599 6.000784 5.569171 6.283825 5.906303 39 H 8.487514 7.160994 6.443655 6.974602 6.486206 16 17 18 19 20 16 C 0.000000 17 C 1.384590 0.000000 18 C 8.440899 7.235259 0.000000 19 O 6.034865 4.962178 3.194921 0.000000 20 C 4.839555 3.787174 4.334324 3.741985 0.000000 21 N 5.590723 4.477593 3.212933 2.897340 1.166427 22 C 4.901399 3.963697 4.536691 1.394323 3.859972 23 H 4.580863 3.433102 5.885355 5.218960 2.496785 24 H 6.611039 5.445327 7.101067 6.727479 5.321569 25 H 8.245895 7.215267 8.330781 8.630266 6.456174 26 H 9.293083 8.225248 7.728592 8.828320 6.290718 27 H 8.976143 7.808331 5.588707 7.235519 4.920527 28 H 7.490208 6.198177 3.493118 4.797019 3.278397 29 H 3.866782 3.396445 7.633685 6.674120 3.411103 30 H 3.395162 3.869494 9.605589 8.110223 5.290889 31 H 2.148378 3.385605 10.161740 7.953536 6.182314 32 H 1.083556 2.141271 8.953590 6.280486 5.660538 33 H 2.155331 1.083061 6.805129 4.286764 3.968458 34 H 8.751212 7.643443 1.095348 3.469224 4.642021 35 H 9.106243 7.871064 1.094024 3.516411 5.270965 36 H 8.820089 7.585470 1.095756 4.087093 4.377699 37 H 4.094173 3.223112 4.857865 2.079432 3.165304 38 H 4.669572 3.652534 5.056704 2.071831 4.227321 39 H 5.319277 4.602412 5.179612 2.044698 4.799921 21 22 23 24 25 21 N 0.000000 22 C 3.381380 0.000000 23 H 3.324933 5.101061 0.000000 24 H 5.714724 6.740058 3.164631 0.000000 25 H 6.973107 8.788389 4.289646 2.476104 0.000000 26 H 6.690561 9.268590 4.835966 4.285898 2.475725 27 H 5.006222 7.934273 4.479723 4.954265 4.290804 28 H 2.999900 5.567828 3.409863 4.294227 4.961348 29 H 4.566262 6.250971 2.404994 5.096335 5.665921 30 H 6.406224 7.351733 4.717419 7.142855 7.778622 31 H 7.098590 6.862560 5.882601 8.056574 9.273881 32 H 6.283091 5.011855 5.532791 7.354901 9.136917 33 H 4.402986 3.210553 3.750445 5.368563 7.400367 34 H 3.501594 4.779605 6.527414 8.049090 9.230367 35 H 4.159920 4.898601 6.610023 7.429465 8.756048 36 H 3.383747 5.354530 5.740316 6.861417 7.792434 37 H 2.940795 1.101009 4.550277 6.631295 8.536868 38 H 3.897340 1.100490 4.908307 6.125338 8.335160 39 H 4.300485 1.096107 6.143673 7.776538 9.867286 26 27 28 29 30 26 H 0.000000 27 H 2.473474 0.000000 28 H 4.294075 2.485456 0.000000 29 H 6.081098 5.982845 5.437167 0.000000 30 H 8.392192 8.422405 7.828580 2.478092 0.000000 31 H 10.227489 10.110173 8.994792 4.285182 2.474116 32 H 10.275885 9.923001 8.299184 4.950300 4.289710 33 H 8.478109 7.949342 6.091799 4.279109 4.952368 34 H 8.502395 6.255301 4.317143 8.031819 9.860450 35 H 8.259702 6.202194 4.117641 8.506035 10.490059 36 H 6.936375 4.689522 2.884076 7.518818 9.640948 37 H 8.960199 7.678361 5.467832 5.369339 6.351457 38 H 9.088148 7.996117 5.643991 6.215901 7.337168 39 H 10.361187 8.981043 6.602904 7.115681 7.967229 31 32 33 34 35 31 H 0.000000 32 H 2.475664 0.000000 33 H 4.291535 2.485753 0.000000 34 H 10.376641 9.231864 7.259904 0.000000 35 H 10.930834 9.548301 7.322338 1.761400 0.000000 36 H 10.451681 9.436011 7.260905 1.761146 1.764027 37 H 5.942064 4.323464 2.709230 5.031515 5.423355 38 H 6.761041 4.735213 2.708729 5.488324 5.306463 39 H 7.202425 5.228410 3.835189 5.263573 5.451337 36 37 38 39 36 H 0.000000 37 H 5.548512 0.000000 38 H 5.805105 1.772895 0.000000 39 H 6.098470 1.775338 1.773158 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2819233 0.2171574 0.1455924 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2051.4521170555 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2051.4211028478 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.45505163 A.U. after 11 cycles Convg = 0.4390D-08 -V/T = 2.0027 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12781029D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000276839 -0.000235093 0.000344045 2 16 0.002481819 -0.001172518 -0.000985549 3 7 -0.000492613 0.001079199 -0.001047961 4 6 -0.001503351 -0.003196914 -0.005684419 5 6 -0.000548614 -0.001487159 -0.003027606 6 13 -0.001265150 0.001079315 0.001307824 7 8 -0.000935171 0.000404795 -0.001958049 8 6 0.000200365 -0.000178229 -0.000028344 9 6 0.000209258 -0.000117668 -0.000007765 10 6 0.000133072 0.000048170 0.000034358 11 6 -0.000124648 0.000020959 0.000178483 12 6 -0.000529656 -0.000042342 0.000433155 13 6 0.000282454 -0.000569401 -0.001571899 14 6 0.000425449 0.000320859 0.000243505 15 6 -0.000015740 0.000301734 0.000745202 16 6 -0.000778192 0.000439230 0.000340538 17 6 -0.001044369 -0.000334311 -0.001380637 18 6 0.000426752 0.000179940 -0.000975558 19 8 0.000710707 0.000666327 -0.001758541 20 6 0.001787288 0.002950853 0.015305470 21 7 0.000766652 -0.000179516 -0.000288976 22 6 0.000100602 0.000033873 0.000174957 23 1 -0.000067588 -0.000107882 -0.000327976 24 1 0.000048451 -0.000009461 -0.000021355 25 1 0.000038081 -0.000010814 -0.000003728 26 1 0.000025853 0.000009779 0.000000033 27 1 -0.000015158 0.000001009 0.000017550 28 1 -0.000098100 -0.000006456 0.000058902 29 1 0.000064420 -0.000052178 -0.000181090 30 1 0.000074715 0.000079740 0.000091645 31 1 0.000007552 0.000044002 0.000144726 32 1 -0.000102241 0.000074174 0.000114775 33 1 -0.000129262 -0.000030522 -0.000145695 34 1 0.000096981 0.000020448 -0.000069102 35 1 0.000015558 -0.000000863 -0.000109360 36 1 0.000032604 0.000001580 -0.000101073 37 1 0.000103915 -0.000051729 0.000043699 38 1 -0.000059583 0.000043068 -0.000003411 39 1 -0.000046272 -0.000015998 0.000099227 ------------------------------------------------------------------- Cartesian Forces: Max 0.015305470 RMS 0.001699965 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.875794 -1.401658 -0.620489 2 16 0 1.139877 -0.012866 -1.493313 3 7 0 -0.494424 -0.046432 -1.128944 4 6 0 -0.982120 -0.783334 -0.191220 5 6 0 -2.425244 -0.790014 0.062602 6 13 0 1.286963 2.570420 0.436984 7 8 0 1.749232 1.205229 -0.782363 8 6 0 1.705834 -2.658400 -1.192111 9 6 0 2.241562 -3.765950 -0.551153 10 6 0 2.944809 -3.604503 0.638224 11 6 0 3.116121 -2.340038 1.189047 12 6 0 2.578362 -1.223249 0.561159 13 6 0 -2.958576 -1.680501 0.994594 14 6 0 -4.332707 -1.769925 1.157851 15 6 0 -5.173150 -0.961205 0.400101 16 6 0 -4.640538 -0.048474 -0.505014 17 6 0 -3.269048 0.040910 -0.672740 18 6 0 2.941976 3.246291 1.197627 19 8 0 0.144763 3.622849 -0.299447 20 6 0 -0.394864 0.534740 1.743762 21 7 0 0.305630 1.458733 1.620611 22 6 0 -1.162987 3.398389 -0.727884 23 1 0 -0.388659 -1.529628 0.338617 24 1 0 1.161742 -2.772027 -2.124341 25 1 0 2.115862 -4.751464 -0.983025 26 1 0 3.366982 -4.470351 1.134731 27 1 0 3.666009 -2.218960 2.114467 28 1 0 2.699191 -0.231435 0.977590 29 1 0 -2.293412 -2.295308 1.591331 30 1 0 -4.749216 -2.468083 1.874223 31 1 0 -6.247741 -1.037656 0.521612 32 1 0 -5.297627 0.588418 -1.085270 33 1 0 -2.833868 0.735621 -1.380567 34 1 0 2.723708 3.963849 1.995903 35 1 0 3.573838 3.759671 0.466812 36 1 0 3.542580 2.445164 1.642763 37 1 0 -1.742844 2.800802 -0.007559 38 1 0 -1.191017 2.866850 -1.691078 39 1 0 -1.679357 4.355962 -0.861514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797815 0.000000 3 N 2.777247 1.674763 0.000000 4 C 2.955380 2.606135 1.288486 0.000000 5 C 4.397687 3.966727 2.387627 1.465291 0.000000 6 Al 4.152394 3.228165 3.531768 4.097687 5.021270 7 O 2.614973 1.536399 2.592445 3.429886 4.703320 8 C 1.391057 2.722110 3.415773 3.426770 4.704357 9 C 2.393423 4.023309 4.653416 4.406549 5.568839 10 C 2.753122 4.549845 5.254624 4.905889 6.090169 11 C 2.386082 4.064028 4.865156 4.596090 5.863290 12 C 1.386262 2.784802 3.699103 3.665601 5.047011 13 C 5.104643 5.076219 3.640279 2.473346 1.394997 14 C 6.468663 6.329700 4.788765 3.744301 2.407947 15 C 7.136051 6.658729 5.006522 4.236276 2.773842 16 C 6.656352 5.864401 4.192798 3.744664 2.404079 17 C 5.343513 4.484959 2.813234 2.478160 1.393976 18 C 5.103501 4.594652 5.297528 5.793557 6.810807 19 O 5.324022 3.953985 3.815790 4.549289 5.119510 20 C 3.807257 3.624081 2.932595 2.413783 2.950206 21 N 3.958507 3.543741 3.235067 3.157198 3.865479 22 C 5.682092 4.186373 3.531942 4.219896 4.445321 23 H 2.462521 2.827182 2.089208 1.090816 2.184237 24 H 2.156236 2.830485 3.341043 3.505424 4.645166 25 H 3.377908 4.864900 5.382584 5.096126 6.116213 26 H 3.836837 5.633453 6.293310 5.853797 6.945806 27 H 3.369397 4.925877 5.705155 5.383523 6.584481 28 H 2.145055 2.929948 3.830260 3.901636 5.235365 29 H 4.803441 5.148985 3.961527 2.680120 2.149488 30 H 7.159023 7.214555 5.743401 4.614699 3.390978 31 H 8.211499 7.725738 6.066920 5.319735 3.857914 32 H 7.458847 6.478387 4.845173 4.615694 3.386484 33 H 5.227485 4.045194 2.479499 2.674087 2.139456 34 H 6.029355 5.522446 6.016925 6.407216 7.269702 35 H 5.541200 4.898805 5.795137 6.467508 7.540027 36 H 4.764297 4.652942 5.494344 5.853170 6.969807 37 H 5.579507 4.293516 3.304966 3.668578 3.655757 38 H 5.363922 3.710114 3.047696 3.951842 4.239265 39 H 6.771070 5.237739 4.566909 5.229512 5.281232 6 7 8 9 10 6 Al 0.000000 7 O 1.887921 0.000000 8 C 5.492719 3.885538 0.000000 9 C 6.483615 5.000847 1.387263 0.000000 10 C 6.396767 5.155677 2.404225 1.391129 0.000000 11 C 5.293771 4.280627 2.785709 2.413788 1.389829 12 C 4.009370 2.896552 2.427946 2.795712 2.410518 13 C 6.033726 5.800730 5.243537 5.812044 6.219223 14 C 7.137151 7.043150 6.540313 7.079959 7.523159 15 C 7.362526 7.349220 7.261958 7.984324 8.540784 16 C 6.548376 6.517504 6.896395 7.822088 8.455165 17 C 5.327959 5.152746 5.683790 6.698790 7.322546 18 C 1.942794 3.083655 6.488780 7.260877 6.873596 19 O 1.718883 2.941499 6.533597 7.684679 7.807311 20 C 2.946218 3.380535 4.819588 5.541959 5.432215 21 N 1.897323 2.814700 5.179069 5.980109 5.793678 22 C 2.836319 3.646085 6.717911 7.934100 8.232906 23 H 4.430325 3.647824 2.829162 3.565233 3.937877 24 H 5.926028 4.238469 1.085357 2.151468 3.391771 25 H 7.504231 5.971338 2.143071 1.083305 2.152004 26 H 7.374672 6.205206 3.384786 2.145916 1.083717 27 H 5.604638 4.877574 3.868960 3.395255 2.149221 28 H 3.183871 2.462491 3.403604 3.878051 3.398983 29 H 6.150359 5.850740 4.886037 5.226759 5.482824 30 H 7.992973 7.923415 7.148867 7.512515 7.875097 31 H 8.354468 8.407287 8.295964 8.981240 9.544908 32 H 7.042898 7.080285 7.720214 8.722681 9.406847 33 H 4.863252 4.645771 5.671313 6.834622 7.503686 34 H 2.536948 4.034643 7.419817 8.152898 7.692342 35 H 2.577791 3.378579 6.887169 7.710136 7.392978 36 H 2.560742 3.261100 6.120172 6.714451 6.161566 37 H 3.070899 3.916730 6.565016 7.700210 7.963609 38 H 3.279772 3.497401 6.258523 7.554871 8.025530 39 H 3.697744 4.657103 7.795517 9.024156 9.327440 11 12 13 14 15 11 C 0.000000 12 C 1.389477 0.000000 13 C 6.113488 5.572668 0.000000 14 C 7.470678 6.958288 1.386682 0.000000 15 C 8.440120 7.757612 2.403154 1.390884 0.000000 16 C 8.263587 7.391166 2.782325 2.413146 1.391397 17 C 7.064386 6.108421 2.416537 2.785957 2.404335 18 C 5.589050 4.529248 7.689669 8.836573 9.175748 19 O 6.826464 5.490693 6.279393 7.159152 7.055715 20 C 4.571550 3.650910 3.470038 4.600150 5.184139 21 N 4.745078 3.671617 4.571841 5.670322 6.112510 22 C 7.410461 6.084312 5.655633 6.349377 6.029910 23 H 3.696414 2.991088 2.656603 4.035394 4.818531 24 H 3.871014 3.408436 5.281686 6.478115 7.055689 25 H 3.396084 3.879009 6.252336 7.420038 8.331194 26 H 2.145720 3.390366 6.914881 8.159537 9.262162 27 H 1.083254 2.141771 6.740117 8.068222 9.091300 28 H 2.159804 1.082455 5.840411 7.200489 7.927157 29 H 5.424655 5.093599 1.084678 2.150036 3.389948 30 H 7.896162 7.547659 2.144861 1.083556 2.150218 31 H 9.477530 8.828143 3.384608 2.146712 1.084138 32 H 9.194538 8.247670 3.865875 3.394767 2.150152 33 H 7.173908 6.074512 3.390367 3.868830 3.394443 34 H 6.367417 5.383827 8.071533 9.130798 9.442622 35 H 6.159349 5.082259 8.517421 9.673025 9.939866 36 H 4.825545 3.944215 7.726982 8.945516 9.439889 37 H 7.174235 5.932053 4.750199 5.381182 5.107434 38 H 7.345628 6.000809 5.569156 6.283812 5.906303 39 H 8.487510 7.160989 6.443634 6.974567 6.486179 16 17 18 19 20 16 C 0.000000 17 C 1.384596 0.000000 18 C 8.440911 7.235300 0.000000 19 O 6.034896 4.962232 3.194907 0.000000 20 C 4.839719 3.787385 4.334198 3.741967 0.000000 21 N 5.590575 4.477500 3.213191 2.897568 1.166028 22 C 4.901417 3.963735 4.536678 1.394328 3.859991 23 H 4.580830 3.433085 5.885612 5.219166 2.497216 24 H 6.611083 5.445334 7.101046 6.727476 5.321649 25 H 8.245941 7.215288 8.330773 8.630274 6.456242 26 H 9.293123 8.225286 7.728593 8.828333 6.290735 27 H 8.976158 7.808364 5.588719 7.235529 4.920464 28 H 7.490208 6.198196 3.493128 4.797024 3.278295 29 H 3.866772 3.396439 7.633716 6.674154 3.411289 30 H 3.395157 3.869492 9.605534 8.110199 5.290969 31 H 2.148382 3.385616 10.161698 7.953525 6.182415 32 H 1.083556 2.141280 8.953600 6.280517 5.660688 33 H 2.155332 1.083063 6.805212 4.286857 3.968693 34 H 8.751310 7.643574 1.095342 3.469275 4.641966 35 H 9.106173 7.871014 1.094029 3.516310 5.270804 36 H 8.820124 7.585530 1.095754 4.087088 4.377600 37 H 4.094199 3.223162 4.857826 2.079428 3.165314 38 H 4.669588 3.652556 5.056701 2.071830 4.227378 39 H 5.319280 4.602437 5.179590 2.044697 4.799909 21 22 23 24 25 21 N 0.000000 22 C 3.381499 0.000000 23 H 3.325034 5.101212 0.000000 24 H 5.714624 6.740066 3.164405 0.000000 25 H 6.972977 8.788404 4.289474 2.476109 0.000000 26 H 6.690440 9.268604 4.835958 4.285900 2.475726 27 H 5.006142 7.934278 4.479861 4.954263 4.290803 28 H 2.999880 5.567826 3.410045 4.294220 4.961345 29 H 4.566038 6.250984 2.404921 5.096231 5.665837 30 H 6.405909 7.351700 4.717334 7.142851 7.778624 31 H 7.098340 6.862540 5.882548 8.056647 9.273950 32 H 6.282971 5.011876 5.532770 7.354979 9.136991 33 H 4.403000 3.210633 3.750466 5.368584 7.400403 34 H 3.501935 4.779661 6.527765 8.049110 9.230393 35 H 4.160138 4.898504 6.610182 7.429358 8.755977 36 H 3.383989 5.354528 5.740593 6.861380 7.792415 37 H 2.940805 1.101005 4.550416 6.631276 8.536854 38 H 3.897440 1.100482 4.908408 6.125368 8.335196 39 H 4.300588 1.096103 6.143809 7.776555 9.867302 26 27 28 29 30 26 H 0.000000 27 H 2.473472 0.000000 28 H 4.294071 2.485454 0.000000 29 H 6.081066 5.982826 5.437126 0.000000 30 H 8.392174 8.422338 7.828494 2.478074 0.000000 31 H 10.227522 10.110148 8.994749 4.285172 2.474117 32 H 10.275943 9.923026 8.299196 4.950290 4.289704 33 H 8.478173 7.949415 6.091867 4.279112 4.952367 34 H 8.502420 6.255326 4.317172 8.031950 9.860484 35 H 8.259671 6.202200 4.117624 8.505995 10.489946 36 H 6.936374 4.689540 2.884084 7.518878 9.640926 37 H 8.960180 7.678326 5.467784 5.369350 6.351420 38 H 9.088184 7.996145 5.644013 6.215896 7.337143 39 H 10.361194 8.981035 6.602893 7.115680 7.967175 31 32 33 34 35 31 H 0.000000 32 H 2.475663 0.000000 33 H 4.291542 2.485755 0.000000 34 H 10.376680 9.231954 7.260072 0.000000 35 H 10.930726 9.548230 7.322321 1.761399 0.000000 36 H 10.451670 9.436044 7.261002 1.761154 1.764020 37 H 5.942044 4.323492 2.709328 5.031562 5.423243 38 H 6.761037 4.735240 2.708784 5.488379 5.306361 39 H 7.202381 5.228415 3.835254 5.263608 5.451246 36 37 38 39 36 H 0.000000 37 H 5.548491 0.000000 38 H 5.805106 1.772883 0.000000 39 H 6.098457 1.775328 1.773162 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2819233 0.2171569 0.1455929 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2051.4537044240 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2051.4226900761 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.45505250 A.U. after 7 cycles Convg = 0.8255D-08 -V/T = 2.0027 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12764171D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000276847 -0.000236024 0.000342270 2 16 0.002509897 -0.001160586 -0.000981553 3 7 -0.000522441 0.001076188 -0.000977838 4 6 -0.001553138 -0.003224978 -0.005793405 5 6 -0.000507030 -0.001458563 -0.003001594 6 13 -0.001284577 0.001049522 0.001336201 7 8 -0.000944179 0.000388221 -0.001958232 8 6 0.000200603 -0.000175475 -0.000028945 9 6 0.000209614 -0.000117433 -0.000007350 10 6 0.000132873 0.000048333 0.000034380 11 6 -0.000125009 0.000021162 0.000177972 12 6 -0.000529058 -0.000039877 0.000432122 13 6 0.000277880 -0.000575678 -0.001564819 14 6 0.000429047 0.000315652 0.000240148 15 6 -0.000015204 0.000303910 0.000746171 16 6 -0.000775905 0.000437083 0.000336363 17 6 -0.001046973 -0.000329841 -0.001381801 18 6 0.000426050 0.000178307 -0.000979177 19 8 0.000708432 0.000662202 -0.001752251 20 6 0.001256733 0.002241577 0.015373241 21 7 0.001322432 0.000553197 -0.000421974 22 6 0.000100057 0.000033704 0.000179493 23 1 -0.000045480 -0.000089606 -0.000287658 24 1 0.000048070 -0.000010081 -0.000021753 25 1 0.000037781 -0.000010335 -0.000003880 26 1 0.000025569 0.000009513 -0.000000014 27 1 -0.000015721 0.000001235 0.000017198 28 1 -0.000097723 -0.000006424 0.000058741 29 1 0.000063893 -0.000047365 -0.000178608 30 1 0.000073146 0.000078031 0.000091360 31 1 0.000006595 0.000044892 0.000144285 32 1 -0.000101043 0.000073176 0.000113294 33 1 -0.000128009 -0.000029753 -0.000142707 34 1 0.000095311 0.000020994 -0.000067586 35 1 0.000014810 -0.000001448 -0.000107277 36 1 0.000032859 0.000000933 -0.000099741 37 1 0.000102407 -0.000052443 0.000044421 38 1 -0.000059052 0.000042552 -0.000007056 39 1 -0.000046669 -0.000014473 0.000097558 ------------------------------------------------------------------- Cartesian Forces: Max 0.015373241 RMS 0.001698904 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000107 Magnitude of corrector gradient = 0.0183582424 Magnitude of analytic gradient = 0.0183764516 Magnitude of difference = 0.0000875313 Angle between gradients (degrees)= 0.2671 Pt 55 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.875792 -1.401654 -0.620484 2 16 0 1.139861 -0.012861 -1.493326 3 7 0 -0.494387 -0.046441 -1.128976 4 6 0 -0.982065 -0.783198 -0.191089 5 6 0 -2.425246 -0.790015 0.062561 6 13 0 1.286962 2.570415 0.436962 7 8 0 1.749242 1.205250 -0.782363 8 6 0 1.705841 -2.658398 -1.192106 9 6 0 2.241572 -3.765950 -0.551150 10 6 0 2.944815 -3.604505 0.638229 11 6 0 3.116112 -2.340042 1.189060 12 6 0 2.578347 -1.223253 0.561174 13 6 0 -2.958569 -1.680518 0.994536 14 6 0 -4.332695 -1.769919 1.157849 15 6 0 -5.173154 -0.961183 0.400138 16 6 0 -4.640555 -0.048474 -0.505007 17 6 0 -3.269066 0.040891 -0.672784 18 6 0 2.941972 3.246290 1.197610 19 8 0 0.144770 3.622853 -0.299459 20 6 0 -0.394851 0.534703 1.743829 21 7 0 0.305580 1.458639 1.620627 22 6 0 -1.162988 3.398392 -0.727882 23 1 0 -0.388674 -1.529680 0.338583 24 1 0 1.161752 -2.772023 -2.124338 25 1 0 2.115878 -4.751461 -0.983028 26 1 0 3.366995 -4.470353 1.134732 27 1 0 3.665997 -2.218963 2.114481 28 1 0 2.699181 -0.231441 0.977606 29 1 0 -2.293407 -2.295343 1.591259 30 1 0 -4.749188 -2.468078 1.874231 31 1 0 -6.247741 -1.037606 0.521691 32 1 0 -5.297647 0.588425 -1.085248 33 1 0 -2.833892 0.735605 -1.380611 34 1 0 2.723758 3.963869 1.995882 35 1 0 3.573787 3.759646 0.466740 36 1 0 3.542601 2.445168 1.642722 37 1 0 -1.742838 2.800797 -0.007559 38 1 0 -1.191024 2.866862 -1.691079 39 1 0 -1.679360 4.355966 -0.861491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797830 0.000000 3 N 2.777214 1.674708 0.000000 4 C 2.955370 2.606110 1.288516 0.000000 5 C 4.397680 3.966705 2.387652 1.465319 0.000000 6 Al 4.152378 3.228151 3.531756 4.097517 5.021270 7 O 2.614989 1.536427 2.592439 3.429806 4.703332 8 C 1.391058 2.722119 3.415745 3.426842 4.704352 9 C 2.393428 4.023324 4.653397 4.406618 5.568844 10 C 2.753130 4.549868 5.254612 4.905907 6.090181 11 C 2.386088 4.064054 4.865141 4.596044 5.863295 12 C 1.386263 2.784827 3.699079 3.665526 5.047005 13 C 5.104616 5.076186 3.640289 2.473350 1.394993 14 C 6.468648 6.329681 4.788794 3.744326 2.407951 15 C 7.136058 6.658729 5.006575 4.236325 2.773851 16 C 6.656366 5.864406 4.192857 3.744719 2.404082 17 C 5.343523 4.484955 2.813286 2.478211 1.393976 18 C 5.103488 4.594650 5.297513 5.793386 6.810810 19 O 5.324018 3.953978 3.815801 4.549153 5.119517 20 C 3.807266 3.624133 2.932686 2.413627 2.950262 21 N 3.958462 3.543733 3.235047 3.156925 3.865415 22 C 5.682091 4.186367 3.531965 4.219784 4.445318 23 H 2.462520 2.827198 2.089235 1.090825 2.184244 24 H 2.156233 2.830483 3.341010 3.505543 4.645153 25 H 3.377912 4.864909 5.382565 5.096227 6.116218 26 H 3.836845 5.633476 6.293302 5.853822 6.945826 27 H 3.369401 4.925903 5.705144 5.383452 6.584491 28 H 2.145054 2.929976 3.830247 3.901520 5.235367 29 H 4.803406 5.148954 3.961529 2.680105 2.149491 30 H 7.158996 7.214529 5.743423 4.614714 3.390980 31 H 8.211510 7.725741 6.066975 5.319787 3.857923 32 H 7.458864 6.478394 4.845232 4.615748 3.386481 33 H 5.227504 4.045197 2.479556 2.674134 2.139452 34 H 6.029366 5.522471 6.016958 6.407075 7.269759 35 H 5.541142 4.898741 5.795053 6.467299 7.539972 36 H 4.764282 4.652941 5.494333 5.853017 6.969829 37 H 5.579494 4.293499 3.304991 3.668444 3.655753 38 H 5.363932 3.710113 3.047720 3.951782 4.239259 39 H 6.771069 5.237735 4.566935 5.229405 5.281226 6 7 8 9 10 6 Al 0.000000 7 O 1.887890 0.000000 8 C 5.492705 3.885557 0.000000 9 C 6.483607 5.000868 1.387264 0.000000 10 C 6.396766 5.155698 2.404226 1.391129 0.000000 11 C 5.293772 4.280647 2.785707 2.413786 1.389829 12 C 4.009366 2.896573 2.427941 2.795709 2.410518 13 C 6.033726 5.800733 5.243508 5.812025 6.219214 14 C 7.137137 7.043153 6.540306 7.079958 7.523156 15 C 7.362515 7.349238 7.261980 7.984349 8.540800 16 C 6.548384 6.517534 6.896416 7.822112 8.455187 17 C 5.327984 5.152781 5.683798 6.698803 7.322567 18 C 1.942795 3.083625 6.488768 7.260870 6.873595 19 O 1.718879 2.941485 6.533596 7.684682 7.807319 20 C 2.946272 3.380594 4.819598 5.541956 5.432197 21 N 1.897424 2.814734 5.179015 5.980051 5.793625 22 C 2.836312 3.646083 6.717916 7.934107 8.232914 23 H 4.430373 3.647882 2.829136 3.565210 3.937872 24 H 5.926009 4.238484 1.085357 2.151469 3.391772 25 H 7.504221 5.971356 2.143072 1.083305 2.152004 26 H 7.374675 6.205228 3.384787 2.145917 1.083717 27 H 5.604643 4.877591 3.868958 3.395253 2.149221 28 H 3.183874 2.462511 3.403600 3.878047 3.398981 29 H 6.150369 5.850747 4.885992 5.226723 5.482805 30 H 7.992950 7.923409 7.148849 7.512501 7.875078 31 H 8.354445 8.407300 8.295996 8.981274 9.544928 32 H 7.042903 7.080314 7.720242 8.722710 9.406871 33 H 4.863285 4.645813 5.671329 6.834642 7.503714 34 H 2.536993 4.034639 7.419828 8.152912 7.692358 35 H 2.577736 3.378485 6.887109 7.710090 7.392951 36 H 2.560752 3.261069 6.120157 6.714442 6.161566 37 H 3.070890 3.916722 6.565010 7.700207 7.963607 38 H 3.279764 3.497411 6.258539 7.554889 8.025549 39 H 3.697735 4.657100 7.795524 9.024164 9.327447 11 12 13 14 15 11 C 0.000000 12 C 1.389478 0.000000 13 C 6.113473 5.572641 0.000000 14 C 7.470658 6.958259 1.386682 0.000000 15 C 8.440117 7.757601 2.403152 1.390881 0.000000 16 C 8.263596 7.391170 2.782315 2.413140 1.391397 17 C 7.064403 6.108433 2.416529 2.785957 2.404342 18 C 5.589052 4.529249 7.689672 8.836556 9.175732 19 O 6.826469 5.490695 6.279402 7.159150 7.055716 20 C 4.571519 3.650889 3.470057 4.600139 5.184145 21 N 4.745030 3.671574 4.571758 5.670216 6.112418 22 C 7.410465 6.084312 5.655631 6.349367 6.029904 23 H 3.696420 2.991096 2.656574 4.035371 4.818529 24 H 3.871012 3.408431 5.281648 6.478111 7.055718 25 H 3.396082 3.879006 6.252316 7.420043 8.331227 26 H 2.145721 3.390367 6.914882 8.159541 9.262184 27 H 1.083254 2.141772 6.740109 8.068201 9.091291 28 H 2.159801 1.082454 5.840398 7.200465 7.927146 29 H 5.424634 5.093568 1.084679 2.150026 3.389940 30 H 7.896125 7.547614 2.144861 1.083556 2.150216 31 H 9.477524 8.828129 3.384608 2.146714 1.084138 32 H 9.194549 8.247676 3.865863 3.394762 2.150153 33 H 7.173936 6.074536 3.390357 3.868829 3.394451 34 H 6.367433 5.383844 8.071595 9.130835 9.442656 35 H 6.159334 5.082234 8.517372 9.672961 9.939800 36 H 4.825550 3.944217 7.727007 8.945521 9.439895 37 H 7.174226 5.932038 4.750198 5.381169 5.107423 38 H 7.345643 6.000820 5.569148 6.283807 5.906308 39 H 8.487510 7.160987 6.443629 6.974553 6.486168 16 17 18 19 20 16 C 0.000000 17 C 1.384600 0.000000 18 C 8.440917 7.235327 0.000000 19 O 6.034917 4.962268 3.194895 0.000000 20 C 4.839769 3.787477 4.334218 3.742043 0.000000 21 N 5.590524 4.477482 3.213285 2.897657 1.165950 22 C 4.901431 3.963763 4.536667 1.394331 3.860065 23 H 4.580842 3.433106 5.885662 5.219220 2.497285 24 H 6.611106 5.445333 7.101029 6.727472 5.321670 25 H 8.245968 7.215297 8.330765 8.630277 6.456241 26 H 9.293149 8.225311 7.728595 8.828342 6.290713 27 H 8.976166 7.808386 5.588726 7.235535 4.920422 28 H 7.490217 6.198220 3.493131 4.797030 3.278279 29 H 3.866763 3.396438 7.633731 6.674172 3.411298 30 H 3.395152 3.869492 9.605507 8.110190 5.290931 31 H 2.148381 3.385622 10.161666 7.953513 6.182403 32 H 1.083554 2.141276 8.953603 6.280535 5.660740 33 H 2.155340 1.083062 6.805246 4.286901 3.968805 34 H 8.751368 7.643656 1.095343 3.469303 4.642028 35 H 9.106123 7.870977 1.094027 3.516238 5.270796 36 H 8.820149 7.585573 1.095754 4.087085 4.377628 37 H 4.094210 3.223194 4.857813 2.079434 3.165377 38 H 4.669605 3.652574 5.056693 2.071828 4.227464 39 H 5.319290 4.602461 5.179574 2.044697 4.799970 21 22 23 24 25 21 N 0.000000 22 C 3.381543 0.000000 23 H 3.325007 5.101255 0.000000 24 H 5.714569 6.740069 3.164367 0.000000 25 H 6.972915 8.788411 4.289442 2.476109 0.000000 26 H 6.690389 9.268615 4.835955 4.285901 2.475727 27 H 5.006101 7.934281 4.479875 4.954261 4.290802 28 H 2.999862 5.567830 3.410076 4.294217 4.961341 29 H 4.565959 6.250990 2.404880 5.096176 5.665798 30 H 6.405787 7.351686 4.717297 7.142839 7.778618 31 H 7.098234 6.862523 5.882545 8.056691 9.273997 32 H 6.282929 5.011889 5.532783 7.355010 9.137023 33 H 4.403010 3.210671 3.750498 5.368590 7.400418 34 H 3.502082 4.779691 6.527859 8.049119 9.230407 35 H 4.160199 4.898435 6.610180 7.429286 8.755927 36 H 3.384085 5.354527 5.740654 6.861360 7.792404 37 H 2.940816 1.101004 4.550451 6.631269 8.536851 38 H 3.897475 1.100481 4.908449 6.125382 8.335214 39 H 4.300629 1.096102 6.143849 7.776563 9.867311 26 27 28 29 30 26 H 0.000000 27 H 2.473473 0.000000 28 H 4.294070 2.485450 0.000000 29 H 6.081056 5.982817 5.437113 0.000000 30 H 8.392163 8.422299 7.828454 2.478058 0.000000 31 H 10.227547 10.110133 8.994731 4.285165 2.474121 32 H 10.275971 9.923035 8.299206 4.950280 4.289701 33 H 8.478204 7.949447 6.091902 4.279110 4.952367 34 H 8.502437 6.255341 4.317189 8.032024 9.860510 35 H 8.259652 6.202203 4.117608 8.505962 10.489875 36 H 6.936377 4.689553 2.884090 7.518915 9.640920 37 H 8.960181 7.678317 5.467775 5.369357 6.351403 38 H 9.088205 7.996159 5.644029 6.215896 7.337135 39 H 10.361202 8.981033 6.602894 7.115684 7.967157 31 32 33 34 35 31 H 0.000000 32 H 2.475664 0.000000 33 H 4.291550 2.485757 0.000000 34 H 10.376695 9.232006 7.260156 0.000000 35 H 10.930648 9.548175 7.322286 1.761400 0.000000 36 H 10.451661 9.436064 7.261047 1.761159 1.764017 37 H 5.942020 4.323502 2.709371 5.031600 5.423177 38 H 6.761037 4.735257 2.708813 5.488408 5.306285 39 H 7.202355 5.228425 3.835289 5.263627 5.451179 36 37 38 39 36 H 0.000000 37 H 5.548492 0.000000 38 H 5.805106 1.772880 0.000000 39 H 6.098451 1.775325 1.773166 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2819236 0.2171566 0.1455932 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2051.4536729523 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2051.4226585257 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.45505250 A.U. after 6 cycles Convg = 0.6475D-08 -V/T = 2.0027 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12755145D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000276857 -0.000236591 0.000341366 2 16 0.002529920 -0.001152646 -0.000975809 3 7 -0.000539311 0.001078979 -0.000945600 4 6 -0.001573112 -0.003259487 -0.005841908 5 6 -0.000491399 -0.001444849 -0.002986507 6 13 -0.001290921 0.001039037 0.001348550 7 8 -0.000948603 0.000376404 -0.001962684 8 6 0.000200194 -0.000174378 -0.000029317 9 6 0.000209270 -0.000116455 -0.000007617 10 6 0.000132272 0.000048254 0.000034317 11 6 -0.000125417 0.000021515 0.000177163 12 6 -0.000527524 -0.000038310 0.000430750 13 6 0.000277127 -0.000576274 -0.001558023 14 6 0.000428602 0.000311850 0.000237283 15 6 -0.000014542 0.000305071 0.000744128 16 6 -0.000771959 0.000435356 0.000332873 17 6 -0.001043971 -0.000327891 -0.001377695 18 6 0.000423908 0.000176627 -0.000977880 19 8 0.000705330 0.000660561 -0.001749477 20 6 0.001155456 0.002107044 0.015379316 21 7 0.001432818 0.000699186 -0.000450937 22 6 0.000100602 0.000034083 0.000178745 23 1 -0.000043350 -0.000070763 -0.000277239 24 1 0.000048197 -0.000010506 -0.000021866 25 1 0.000037846 -0.000010556 -0.000003983 26 1 0.000025530 0.000009541 0.000000045 27 1 -0.000015867 0.000001430 0.000017327 28 1 -0.000098224 -0.000006118 0.000058967 29 1 0.000064496 -0.000045262 -0.000178368 30 1 0.000073469 0.000077937 0.000091232 31 1 0.000006393 0.000045022 0.000144785 32 1 -0.000102292 0.000073633 0.000112598 33 1 -0.000128623 -0.000028655 -0.000143035 34 1 0.000094512 0.000020122 -0.000068772 35 1 0.000017050 -0.000000031 -0.000107570 36 1 0.000032493 0.000001210 -0.000099971 37 1 0.000102718 -0.000052574 0.000045200 38 1 -0.000059366 0.000042860 -0.000007400 39 1 -0.000046866 -0.000014374 0.000097013 ------------------------------------------------------------------- Cartesian Forces: Max 0.015379316 RMS 0.001700316 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000001 Magnitude of corrector gradient = 0.0183661098 Magnitude of analytic gradient = 0.0183917271 Magnitude of difference = 0.0000379674 Angle between gradients (degrees)= 0.0874 Pt 55 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17239 NET REACTION COORDINATE UP TO THIS POINT = 2.41339 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.875394 -1.401998 -0.619993 2 16 0 1.141245 -0.013490 -1.493847 3 7 0 -0.495076 -0.045102 -1.130136 4 6 0 -0.984364 -0.787991 -0.199593 5 6 0 -2.425961 -0.792108 0.058273 6 13 0 1.286133 2.571087 0.437841 7 8 0 1.748210 1.205646 -0.784495 8 6 0 1.706124 -2.658651 -1.192151 9 6 0 2.241867 -3.766118 -0.551163 10 6 0 2.945001 -3.604435 0.638276 11 6 0 3.115937 -2.340009 1.189307 12 6 0 2.577598 -1.223306 0.561785 13 6 0 -2.958173 -1.681337 0.992326 14 6 0 -4.332087 -1.769473 1.158190 15 6 0 -5.173172 -0.960757 0.401183 16 6 0 -4.641656 -0.047845 -0.504534 17 6 0 -3.270558 0.040429 -0.674742 18 6 0 2.942582 3.246545 1.196215 19 8 0 0.145529 3.623568 -0.301347 20 6 0 -0.393109 0.537894 1.766076 21 7 0 0.307313 1.459459 1.620016 22 6 0 -1.162841 3.398441 -0.727631 23 1 0 -0.389457 -1.530866 0.333773 24 1 0 1.162568 -2.772205 -2.124711 25 1 0 2.116515 -4.751644 -0.983093 26 1 0 3.367423 -4.470188 1.134733 27 1 0 3.665735 -2.218937 2.114769 28 1 0 2.697511 -0.231540 0.978603 29 1 0 -2.292304 -2.296102 1.588245 30 1 0 -4.747944 -2.466748 1.875783 31 1 0 -6.247631 -1.036876 0.524114 32 1 0 -5.299391 0.589681 -1.083338 33 1 0 -2.836085 0.735126 -1.383039 34 1 0 2.725334 3.964198 1.994715 35 1 0 3.574117 3.759667 0.464950 36 1 0 3.543139 2.445188 1.641041 37 1 0 -1.741083 2.799920 -0.006779 38 1 0 -1.192037 2.867573 -1.691193 39 1 0 -1.680153 4.355718 -0.859866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797373 0.000000 3 N 2.778586 1.676553 0.000000 4 C 2.954988 2.606369 1.287322 0.000000 5 C 4.397006 3.967402 2.387185 1.464484 0.000000 6 Al 4.153510 3.229930 3.532096 4.104252 5.023424 7 O 2.615921 1.535539 2.591558 3.432734 4.703720 8 C 1.391113 2.721578 3.417567 3.423925 4.703369 9 C 2.393346 4.022715 4.655322 4.404702 5.568193 10 C 2.752822 4.549106 5.256449 4.906556 6.090388 11 C 2.385871 4.063424 4.866808 4.598942 5.864117 12 C 1.386225 2.784311 3.700281 3.668346 5.047282 13 C 5.103036 5.076219 3.639912 2.472784 1.395147 14 C 6.467595 6.330413 4.788793 3.743545 2.407981 15 C 7.135809 6.660353 5.006790 4.235197 2.773661 16 C 6.657251 5.867014 4.193508 3.743873 2.404159 17 C 5.344569 4.487521 2.813894 2.477646 1.394193 18 C 5.103573 4.594462 5.297579 5.800575 6.813728 19 O 5.324498 3.954958 3.815286 4.555093 5.122507 20 C 3.821337 3.644910 2.956066 2.443647 2.969509 21 N 3.957835 3.544173 3.235873 3.167087 3.870320 22 C 5.682136 4.187740 3.530710 4.223375 4.446776 23 H 2.460859 2.825893 2.088464 1.090989 2.183807 24 H 2.156331 2.830009 3.342761 3.500357 4.643678 25 H 3.377886 4.864373 5.384568 5.093120 6.115265 26 H 3.836536 5.632714 6.295230 5.854661 6.946247 27 H 3.369219 4.925359 5.706778 5.387699 6.585878 28 H 2.145077 2.929593 3.830685 3.905635 5.235571 29 H 4.800567 5.147705 3.960634 2.679826 2.149576 30 H 7.157597 7.214945 5.743414 4.614103 3.391072 31 H 8.211323 7.727546 6.067293 5.318616 3.857730 32 H 7.460496 6.481830 4.846296 4.615023 3.386623 33 H 5.229491 4.048686 2.480532 2.673818 2.139632 34 H 6.029524 5.522808 6.017493 6.415618 7.273795 35 H 5.541259 4.898211 5.794730 6.473219 7.542213 36 H 4.763874 4.652066 5.494374 5.860006 6.972474 37 H 5.577728 4.293537 3.302820 3.671909 3.657315 38 H 5.365243 3.712637 3.047001 3.953625 4.239866 39 H 6.771318 5.239484 4.565596 5.232382 5.281980 6 7 8 9 10 6 Al 0.000000 7 O 1.889986 0.000000 8 C 5.493945 3.885969 0.000000 9 C 6.484730 5.001658 1.387216 0.000000 10 C 6.397584 5.156885 2.404118 1.391152 0.000000 11 C 5.294502 4.282317 2.785758 2.413923 1.389830 12 C 4.010070 2.898303 2.428162 2.795937 2.410521 13 C 6.033630 5.800155 5.242399 5.811117 6.218611 14 C 7.136088 7.042397 6.540239 7.079925 7.522859 15 C 7.361921 7.348786 7.262663 7.984974 8.541076 16 C 6.548706 6.517668 6.898075 7.823721 8.456518 17 C 5.329681 5.153427 5.685078 6.700142 7.324085 18 C 1.942987 3.084640 6.488795 7.260976 6.873661 19 O 1.719038 2.940809 6.534161 7.685343 7.807942 20 C 2.952616 3.396550 4.834851 5.553127 5.438180 21 N 1.895084 2.814654 5.179169 5.980232 5.793465 22 C 2.835544 3.644969 6.718267 7.934361 8.232881 23 H 4.432206 3.648101 2.826978 3.564173 3.938403 24 H 5.927285 4.238214 1.085364 2.151465 3.391720 25 H 7.505397 5.971968 2.143069 1.083300 2.152049 26 H 7.375431 6.206479 3.384667 2.145889 1.083716 27 H 5.605259 4.879591 3.868998 3.395345 2.149207 28 H 3.184200 2.464790 3.403805 3.878277 3.399042 29 H 6.149647 5.849605 4.883592 5.224626 5.481199 30 H 7.991092 7.922347 7.148709 7.512382 7.874463 31 H 8.353588 8.406832 8.296863 8.982013 9.545150 32 H 7.043371 7.080776 7.722742 8.725065 9.408749 33 H 4.866111 4.647086 5.673256 6.836579 7.505895 34 H 2.536911 4.035887 7.420043 8.153099 7.692359 35 H 2.578435 3.379064 6.886958 7.710047 7.392958 36 H 2.560784 3.262124 6.119704 6.714119 6.161270 37 H 3.068238 3.914296 6.563867 7.698903 7.961862 38 H 3.280551 3.497020 6.259995 7.556270 8.026730 39 H 3.696999 4.656426 7.796067 9.024508 9.327406 11 12 13 14 15 11 C 0.000000 12 C 1.389467 0.000000 13 C 6.112893 5.571348 0.000000 14 C 7.469908 6.956848 1.386693 0.000000 15 C 8.439952 7.756878 2.403103 1.390864 0.000000 16 C 8.264584 7.391641 2.782625 2.413397 1.391489 17 C 7.066009 6.109578 2.416854 2.786078 2.404148 18 C 5.589247 4.529380 7.690546 8.836441 9.175998 19 O 6.827124 5.491096 6.280810 7.159901 7.056782 20 C 4.574756 3.657491 3.478969 4.605324 5.192098 21 N 4.744453 3.670323 4.574056 5.671271 6.113813 22 C 7.410290 6.083914 5.655583 6.348840 6.029891 23 H 3.697896 2.991654 2.656056 4.034963 4.818039 24 H 3.871067 3.408615 5.280759 6.478745 7.057130 25 H 3.396197 3.879229 6.251522 7.420438 8.332261 26 H 2.145667 3.390330 6.914560 8.159465 9.262611 27 H 1.083243 2.141748 6.739811 8.067355 9.090966 28 H 2.159888 1.082458 5.838566 7.198106 7.925454 29 H 5.423112 5.091213 1.084636 2.150116 3.389935 30 H 7.894804 7.545615 2.144912 1.083546 2.150180 31 H 9.477185 8.827278 3.384537 2.146640 1.084144 32 H 9.195963 8.248654 3.866161 3.394956 2.150254 33 H 7.176349 6.076657 3.390658 3.868964 3.394325 34 H 6.367439 5.383801 8.073358 9.131371 9.443565 35 H 6.159600 5.082563 8.517832 9.672643 9.939896 36 H 4.825420 3.943972 7.727619 8.945149 9.439903 37 H 7.172178 5.929639 4.749862 5.380502 5.107677 38 H 7.346756 6.001778 5.568940 6.283398 5.906233 39 H 8.487305 7.160659 6.442824 6.973038 6.485085 16 17 18 19 20 16 C 0.000000 17 C 1.384439 0.000000 18 C 8.441932 7.237594 0.000000 19 O 6.036365 4.964671 3.195050 0.000000 20 C 4.852722 3.805887 4.334556 3.753100 0.000000 21 N 5.592671 4.481152 3.212153 2.898479 1.166708 22 C 4.901919 3.965036 4.536381 1.394357 3.872182 23 H 4.580754 3.433193 5.888119 5.220898 2.516202 24 H 6.613329 5.446644 7.100869 6.727922 5.339954 25 H 8.247886 7.216620 8.330834 8.630976 6.468026 26 H 9.294604 8.226947 7.728663 8.829032 6.294528 27 H 8.977034 7.810139 5.589113 7.236320 4.918935 28 H 7.489780 6.198819 3.493493 4.797160 3.280865 29 H 3.867019 3.396685 7.634046 6.675034 3.416152 30 H 3.395335 3.869598 9.604568 8.110360 5.291927 31 H 2.148361 3.385381 10.161665 7.954472 6.188521 32 H 1.083544 2.141212 8.954630 6.281969 5.673926 33 H 2.155203 1.083076 6.808287 4.289893 3.990484 34 H 8.753015 7.646743 1.095366 3.470349 4.638591 35 H 9.106919 7.872814 1.094019 3.515814 5.273674 36 H 8.820973 7.587633 1.095769 4.087199 4.375781 37 H 4.095223 3.224943 4.856273 2.079536 3.174400 38 H 4.669871 3.653240 5.057254 2.071783 4.244809 39 H 5.318658 4.602757 5.179519 2.044774 4.809141 21 22 23 24 25 21 N 0.000000 22 C 3.381191 0.000000 23 H 3.328957 5.101252 0.000000 24 H 5.715017 6.740640 3.161305 0.000000 25 H 6.973320 8.788818 4.288058 2.476184 0.000000 26 H 6.690328 9.268604 4.836869 4.285850 2.475717 27 H 5.005435 7.934061 4.482184 4.954305 4.290855 28 H 2.997322 5.566894 3.410780 4.294366 4.961567 29 H 4.567631 6.250343 2.404186 5.094002 5.663846 30 H 6.405946 7.350590 4.716999 7.143627 7.779121 31 H 7.099294 6.862506 5.882046 8.058455 9.275242 32 H 6.284884 5.012655 5.532845 7.358237 9.139774 33 H 4.407261 3.212873 3.750754 5.370352 7.402220 34 H 3.501563 4.780079 6.531185 8.049288 9.230597 35 H 4.158984 4.898112 6.611873 7.428813 8.755790 36 H 3.382702 5.354021 5.743106 6.860699 7.792030 37 H 2.939256 1.101008 4.549569 6.630641 8.535829 38 H 3.898069 1.100511 4.908247 6.126924 8.336690 39 H 4.299785 1.096119 6.143496 7.777415 9.867822 26 27 28 29 30 26 H 0.000000 27 H 2.473376 0.000000 28 H 4.294100 2.485574 0.000000 29 H 6.079872 5.981757 5.434366 0.000000 30 H 8.391788 8.420720 7.825336 2.478299 0.000000 31 H 10.227891 10.109515 8.992813 4.285165 2.473986 32 H 10.277927 9.924198 8.299183 4.950521 4.289784 33 H 8.480447 7.952033 6.093643 4.279318 4.952487 34 H 8.502395 6.255392 4.317115 8.033260 9.860076 35 H 8.259652 6.202742 4.118497 8.505823 10.488823 36 H 6.936112 4.689725 2.884231 7.518977 9.639724 37 H 8.958480 7.676170 5.464599 5.368183 6.350044 38 H 9.089404 7.997242 5.644545 6.215210 7.336401 39 H 10.361132 8.980705 6.602033 7.114399 7.964996 31 32 33 34 35 31 H 0.000000 32 H 2.475630 0.000000 33 H 4.291371 2.485729 0.000000 34 H 10.377259 9.233525 7.263988 0.000000 35 H 10.930556 9.549091 7.324862 1.761377 0.000000 36 H 10.451386 9.436921 7.263874 1.761045 1.764087 37 H 5.942376 4.325008 2.712286 5.030944 5.421715 38 H 6.761016 4.735888 2.710200 5.489472 5.306694 39 H 7.201203 5.227988 3.836479 5.264051 5.451400 36 37 38 39 36 H 0.000000 37 H 5.546543 0.000000 38 H 5.805521 1.772930 0.000000 39 H 6.098150 1.775380 1.773115 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2816834 0.2170321 0.1455625 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2050.7675145012 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2050.7365087539 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.45593374 A.U. after 11 cycles Convg = 0.4132D-08 -V/T = 2.0027 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12560879D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000268487 -0.000214202 0.000339010 2 16 0.002281976 -0.001072246 -0.001015176 3 7 -0.000376629 0.001011384 -0.001081974 4 6 -0.001304929 -0.002699395 -0.005054127 5 6 -0.000526519 -0.001412939 -0.002977680 6 13 -0.001221773 0.000979501 0.001128182 7 8 -0.000866480 0.000439656 -0.001876257 8 6 0.000208727 -0.000163848 -0.000014835 9 6 0.000225765 -0.000109255 -0.000000651 10 6 0.000142135 0.000041402 0.000045580 11 6 -0.000143138 0.000012296 0.000202783 12 6 -0.000543334 -0.000048307 0.000448326 13 6 0.000287806 -0.000581254 -0.001635554 14 6 0.000436828 0.000316056 0.000221279 15 6 -0.000022262 0.000344433 0.000799580 16 6 -0.000778407 0.000416312 0.000337234 17 6 -0.001036054 -0.000364081 -0.001420362 18 6 0.000391840 0.000166997 -0.000972991 19 8 0.000696036 0.000643402 -0.001712667 20 6 0.001809114 0.002791121 0.014656393 21 7 0.000517356 -0.000525780 -0.000192116 22 6 0.000093582 0.000041166 0.000172175 23 1 -0.000062982 -0.000107169 -0.000316430 24 1 0.000048823 -0.000008608 -0.000019925 25 1 0.000040143 -0.000010000 -0.000004414 26 1 0.000027614 0.000009082 0.000000226 27 1 -0.000017232 0.000000404 0.000020260 28 1 -0.000096416 -0.000007215 0.000059971 29 1 0.000063855 -0.000057440 -0.000188899 30 1 0.000078061 0.000077542 0.000089164 31 1 0.000007727 0.000052995 0.000155926 32 1 -0.000102353 0.000072325 0.000114669 33 1 -0.000130231 -0.000033265 -0.000149493 34 1 0.000101697 0.000023367 -0.000071091 35 1 0.000004906 -0.000005602 -0.000118918 36 1 0.000035106 0.000002292 -0.000105502 37 1 0.000101799 -0.000050389 0.000042319 38 1 -0.000058971 0.000043772 -0.000003601 39 1 -0.000044700 -0.000014508 0.000099586 ------------------------------------------------------------------- Cartesian Forces: Max 0.014656393 RMS 0.001613698 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.875390 -1.401993 -0.619985 2 16 0 1.141222 -0.013485 -1.493867 3 7 0 -0.495019 -0.045109 -1.130203 4 6 0 -0.984277 -0.787782 -0.199373 5 6 0 -2.425978 -0.792123 0.058193 6 13 0 1.286130 2.571081 0.437808 7 8 0 1.748220 1.205680 -0.784500 8 6 0 1.706136 -2.658650 -1.192143 9 6 0 2.241883 -3.766118 -0.551159 10 6 0 2.945011 -3.604437 0.638283 11 6 0 3.115922 -2.340013 1.189327 12 6 0 2.577571 -1.223312 0.561809 13 6 0 -2.958161 -1.681363 0.992234 14 6 0 -4.332067 -1.769462 1.158189 15 6 0 -5.173177 -0.960724 0.401241 16 6 0 -4.641684 -0.047843 -0.504521 17 6 0 -3.270589 0.040399 -0.674812 18 6 0 2.942578 3.246544 1.196184 19 8 0 0.145542 3.623574 -0.301370 20 6 0 -0.392988 0.537959 1.766145 21 7 0 0.307160 1.459222 1.620106 22 6 0 -1.162842 3.398445 -0.727627 23 1 0 -0.389523 -1.531054 0.333546 24 1 0 1.162598 -2.772201 -2.124713 25 1 0 2.116550 -4.751644 -0.983098 26 1 0 3.367450 -4.470186 1.134734 27 1 0 3.665714 -2.218942 2.114795 28 1 0 2.697469 -0.231551 0.978641 29 1 0 -2.292276 -2.296181 1.588084 30 1 0 -4.747882 -2.466716 1.875824 31 1 0 -6.247627 -1.036794 0.524268 32 1 0 -5.299446 0.589711 -1.083267 33 1 0 -2.836159 0.735085 -1.383149 34 1 0 2.725432 3.964236 1.994669 35 1 0 3.574041 3.759626 0.464819 36 1 0 3.543178 2.445193 1.640952 37 1 0 -1.741041 2.799895 -0.006769 38 1 0 -1.192064 2.867603 -1.691193 39 1 0 -1.680171 4.355718 -0.859796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797394 0.000000 3 N 2.778542 1.676466 0.000000 4 C 2.954972 2.606337 1.287392 0.000000 5 C 4.397002 3.967378 2.387240 1.464535 0.000000 6 Al 4.153489 3.229915 3.532082 4.103986 5.023444 7 O 2.615950 1.535582 2.591545 3.432608 4.703751 8 C 1.391115 2.721592 3.417531 3.424042 4.703364 9 C 2.393354 4.022736 4.655301 4.404810 5.568203 10 C 2.752833 4.549138 5.256441 4.906579 6.090413 11 C 2.385878 4.063460 4.866796 4.598863 5.864136 12 C 1.386226 2.784346 3.700254 3.668221 5.047282 13 C 5.102990 5.076165 3.639935 2.472778 1.395133 14 C 6.467569 6.330383 4.788847 3.743577 2.407977 15 C 7.135819 6.660355 5.006878 4.235272 2.773663 16 C 6.657275 5.867026 4.193604 3.743963 2.404154 17 C 5.344586 4.487519 2.813979 2.477731 1.394188 18 C 5.103553 4.594459 5.297559 5.800306 6.813755 19 O 5.324492 3.954950 3.815301 4.554882 5.122537 20 C 3.821330 3.644937 2.956215 2.443454 2.969724 21 N 3.957764 3.544199 3.235846 3.166597 3.870164 22 C 5.682134 4.187733 3.530740 4.223202 4.446784 23 H 2.460834 2.825886 2.088473 1.090957 2.183801 24 H 2.156328 2.830007 3.342720 3.500560 4.643669 25 H 3.377895 4.864391 5.384552 5.093285 6.115280 26 H 3.836547 5.632745 6.295230 5.854697 6.946286 27 H 3.369227 4.925398 5.706774 5.387579 6.585904 28 H 2.145076 2.929634 3.830661 3.905427 5.235568 29 H 4.800477 5.147624 3.960623 2.679764 2.149565 30 H 7.157543 7.214894 5.743449 4.614107 3.391058 31 H 8.211339 7.727556 6.067389 5.318696 3.857732 32 H 7.460548 6.481870 4.846412 4.615132 3.386624 33 H 5.229552 4.048726 2.480649 2.673933 2.139645 34 H 6.029544 5.522850 6.017556 6.415406 7.273920 35 H 5.541166 4.898104 5.794597 6.472891 7.542147 36 H 4.763842 4.652051 5.494356 5.859758 6.972530 37 H 5.577676 4.293484 3.302836 3.671677 3.657315 38 H 5.365278 3.712658 3.047044 3.953548 4.239869 39 H 6.771318 5.239488 4.565631 5.232209 5.281970 6 7 8 9 10 6 Al 0.000000 7 O 1.889943 0.000000 8 C 5.493927 3.885999 0.000000 9 C 6.484721 5.001692 1.387217 0.000000 10 C 6.397585 5.156922 2.404119 1.391152 0.000000 11 C 5.294504 4.282353 2.785755 2.413921 1.389830 12 C 4.010065 2.898340 2.428156 2.795933 2.410521 13 C 6.033628 5.800157 5.242352 5.811086 6.218596 14 C 7.136063 7.042400 6.540230 7.079924 7.522852 15 C 7.361903 7.348811 7.262697 7.985012 8.541100 16 C 6.548719 6.517713 6.898113 7.823762 8.456555 17 C 5.329724 5.153480 5.685094 6.700165 7.324120 18 C 1.942989 3.084595 6.488776 7.260965 6.873660 19 O 1.719031 2.940783 6.534162 7.685349 7.807952 20 C 2.952541 3.396529 4.834883 5.553154 5.438175 21 N 1.895373 2.814794 5.179068 5.980110 5.793347 22 C 2.835531 3.644961 6.718275 7.934372 8.232893 23 H 4.432402 3.648244 2.826833 3.564058 3.938388 24 H 5.927262 4.238238 1.085364 2.151465 3.391720 25 H 7.505389 5.972002 2.143073 1.083301 2.152048 26 H 7.375435 6.206514 3.384669 2.145891 1.083716 27 H 5.605268 4.879624 3.868996 3.395344 2.149208 28 H 3.184199 2.464827 3.403800 3.878274 3.399041 29 H 6.149663 5.849597 4.883477 5.224526 5.481135 30 H 7.991031 7.922320 7.148678 7.512357 7.874422 31 H 8.353546 8.406850 8.296917 8.982068 9.545176 32 H 7.043387 7.080839 7.722816 8.725138 9.408809 33 H 4.866213 4.647190 5.673303 6.836633 7.505969 34 H 2.536984 4.035884 7.420065 8.153124 7.692386 35 H 2.578353 3.378914 6.886861 7.709972 7.392915 36 H 2.560795 3.262068 6.119671 6.714098 6.161264 37 H 3.068186 3.914247 6.563829 7.698868 7.961824 38 H 3.280551 3.497049 6.260039 7.556317 8.026778 39 H 3.696978 4.656423 7.796081 9.024521 9.327412 11 12 13 14 15 11 C 0.000000 12 C 1.389468 0.000000 13 C 6.112868 5.571302 0.000000 14 C 7.469876 6.956799 1.386694 0.000000 15 C 8.439946 7.756857 2.403100 1.390860 0.000000 16 C 8.264601 7.391647 2.782610 2.413387 1.391489 17 C 7.066039 6.109597 2.416841 2.786077 2.404159 18 C 5.589251 4.529380 7.690551 8.836414 9.175975 19 O 6.827131 5.491098 6.280823 7.159897 7.056785 20 C 4.574702 3.657421 3.479143 4.605447 5.192226 21 N 4.744355 3.670252 4.573818 5.670996 6.113580 22 C 7.410293 6.083912 5.655576 6.348822 6.029882 23 H 3.697962 2.991731 2.656005 4.034914 4.818008 24 H 3.871063 3.408608 5.280714 6.478755 7.057190 25 H 3.396195 3.879227 6.251500 7.420457 8.332322 26 H 2.145666 3.390331 6.914564 8.159475 9.262648 27 H 1.083245 2.141751 6.739796 8.067319 9.090950 28 H 2.159885 1.082458 5.838518 7.198040 7.925412 29 H 5.423056 5.091140 1.084638 2.150114 3.389930 30 H 7.894729 7.545525 2.144904 1.083543 2.150182 31 H 9.477170 8.827249 3.384531 2.146632 1.084143 32 H 9.195999 8.248681 3.866148 3.394944 2.150246 33 H 7.176429 6.076731 3.390655 3.868964 3.394328 34 H 6.367466 5.383829 8.073468 9.131445 9.443636 35 H 6.159576 5.082522 8.517756 9.672544 9.939797 36 H 4.825424 3.943968 7.727658 8.945159 9.439915 37 H 7.172127 5.929578 4.749848 5.380480 5.107669 38 H 7.346796 6.001813 5.568929 6.283387 5.906236 39 H 8.487298 7.160650 6.442796 6.972994 6.485049 16 17 18 19 20 16 C 0.000000 17 C 1.384445 0.000000 18 C 8.441944 7.237640 0.000000 19 O 6.036399 4.964731 3.195032 0.000000 20 C 4.852886 3.806103 4.334431 3.753086 0.000000 21 N 5.592526 4.481071 3.212422 2.898726 1.166302 22 C 4.901940 3.965080 4.536364 1.394363 3.872203 23 H 4.580737 3.433190 5.888335 5.221073 2.516578 24 H 6.613383 5.446657 7.100844 6.727921 5.340017 25 H 8.247940 7.216647 8.330823 8.630985 6.468076 26 H 9.294650 8.226992 7.728662 8.829046 6.294529 27 H 8.977047 7.810175 5.589125 7.236330 4.918854 28 H 7.489773 6.198837 3.493501 4.797161 3.280737 29 H 3.867006 3.396675 7.634074 6.675065 3.416335 30 H 3.395330 3.869595 9.604500 8.110327 5.291994 31 H 2.148368 3.385395 10.161610 7.954453 6.188610 32 H 1.083546 2.141224 8.954642 6.282005 5.674077 33 H 2.155199 1.083078 6.808391 4.290007 3.990738 34 H 8.753122 7.646888 1.095359 3.470401 4.638550 35 H 9.106842 7.872760 1.094026 3.515702 5.273510 36 H 8.821013 7.587702 1.095766 4.087191 4.375685 37 H 4.095253 3.224998 4.856221 2.079527 3.174402 38 H 4.669892 3.653269 5.057253 2.071784 4.244873 39 H 5.318659 4.602784 5.179491 2.044774 4.809126 21 22 23 24 25 21 N 0.000000 22 C 3.381323 0.000000 23 H 3.329017 5.101379 0.000000 24 H 5.714926 6.740653 3.161101 0.000000 25 H 6.973192 8.788836 4.287908 2.476188 0.000000 26 H 6.690205 9.268619 4.836864 4.285852 2.475718 27 H 5.005346 7.934063 4.482297 4.954303 4.290854 28 H 2.997293 5.566887 3.410920 4.294362 4.961565 29 H 4.567400 6.250352 2.404112 5.093880 5.663747 30 H 6.405609 7.350550 4.716924 7.143625 7.779123 31 H 7.099028 6.862479 5.882011 8.058546 9.275329 32 H 6.284768 5.012680 5.532843 7.358333 9.139864 33 H 4.407309 3.212972 3.750794 5.370384 7.402267 34 H 3.501919 4.780135 6.531500 8.049307 9.230623 35 H 4.159213 4.898003 6.611986 7.428694 8.755710 36 H 3.382955 5.354016 5.743343 6.860656 7.792007 37 H 2.939261 1.101005 4.549674 6.630615 8.535805 38 H 3.898193 1.100503 4.908342 6.126970 8.336741 39 H 4.299894 1.096115 6.143608 7.777440 9.867843 26 27 28 29 30 26 H 0.000000 27 H 2.473374 0.000000 28 H 4.294097 2.485572 0.000000 29 H 6.079830 5.981726 5.434306 0.000000 30 H 8.391765 8.420635 7.825225 2.478280 0.000000 31 H 10.227931 10.109480 8.992754 4.285156 2.473988 32 H 10.277995 9.924225 8.299192 4.950511 4.289777 33 H 8.480528 7.952122 6.093725 4.279322 4.952485 34 H 8.502421 6.255418 4.317143 8.033401 9.860106 35 H 8.259617 6.202749 4.118481 8.505774 10.488692 36 H 6.936109 4.689744 2.884240 7.519039 9.639694 37 H 8.958448 7.676117 5.464529 5.368184 6.349995 38 H 9.089455 7.997281 5.644576 6.215206 7.336375 39 H 10.361140 8.980693 6.602016 7.114390 7.964928 31 32 33 34 35 31 H 0.000000 32 H 2.475629 0.000000 33 H 4.291376 2.485728 0.000000 34 H 10.377291 9.233622 7.264184 0.000000 35 H 10.930432 9.549015 7.324855 1.761375 0.000000 36 H 10.451368 9.436959 7.263994 1.761055 1.764079 37 H 5.942348 4.325044 2.712406 5.030987 5.421584 38 H 6.761013 4.735921 2.710272 5.489532 5.306585 39 H 7.201144 5.227992 3.836560 5.264083 5.451300 36 37 38 39 36 H 0.000000 37 H 5.546510 0.000000 38 H 5.805527 1.772919 0.000000 39 H 6.098133 1.775372 1.773120 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2816838 0.2170316 0.1455631 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2050.7697960156 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2050.7387901138 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.45593465 A.U. after 7 cycles Convg = 0.7908D-08 -V/T = 2.0027 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12545612D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000268607 -0.000214405 0.000337258 2 16 0.002306163 -0.001063758 -0.001011771 3 7 -0.000406287 0.001008044 -0.001010443 4 6 -0.001350264 -0.002729907 -0.005174909 5 6 -0.000487332 -0.001383479 -0.002948873 6 13 -0.001242187 0.000948835 0.001158839 7 8 -0.000873856 0.000426355 -0.001874057 8 6 0.000209202 -0.000161768 -0.000015652 9 6 0.000226266 -0.000109267 -0.000000494 10 6 0.000142095 0.000041932 0.000045756 11 6 -0.000143665 0.000012817 0.000202449 12 6 -0.000542516 -0.000046624 0.000447752 13 6 0.000283785 -0.000587411 -0.001628483 14 6 0.000440107 0.000310748 0.000218309 15 6 -0.000020984 0.000346105 0.000801479 16 6 -0.000777202 0.000414398 0.000333343 17 6 -0.001038284 -0.000359604 -0.001421673 18 6 0.000391458 0.000165227 -0.000978371 19 8 0.000694572 0.000638798 -0.001706228 20 6 0.001270495 0.002075075 0.014745939 21 7 0.001083482 0.000218439 -0.000347351 22 6 0.000092495 0.000040601 0.000177329 23 1 -0.000042942 -0.000089046 -0.000274310 24 1 0.000048277 -0.000009015 -0.000020311 25 1 0.000039744 -0.000009160 -0.000004439 26 1 0.000027157 0.000008937 0.000000100 27 1 -0.000017874 0.000000580 0.000019664 28 1 -0.000095807 -0.000007331 0.000059550 29 1 0.000062887 -0.000052339 -0.000185455 30 1 0.000076058 0.000075441 0.000088585 31 1 0.000006768 0.000053863 0.000154920 32 1 -0.000100351 0.000070883 0.000112878 33 1 -0.000128057 -0.000032165 -0.000145945 34 1 0.000099862 0.000024037 -0.000069008 35 1 0.000003541 -0.000006551 -0.000116281 36 1 0.000035425 0.000001604 -0.000103692 37 1 0.000099572 -0.000051078 0.000042489 38 1 -0.000058127 0.000043277 -0.000006883 39 1 -0.000045070 -0.000013088 0.000097987 ------------------------------------------------------------------- Cartesian Forces: Max 0.014745939 RMS 0.001612133 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000220 Magnitude of corrector gradient = 0.0174175408 Magnitude of analytic gradient = 0.0174378885 Magnitude of difference = 0.0001133260 Angle between gradients (degrees)= 0.3665 Pt 56 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.875387 -1.401988 -0.619979 2 16 0 1.141208 -0.013479 -1.493881 3 7 0 -0.494984 -0.045115 -1.130233 4 6 0 -0.984219 -0.787630 -0.199226 5 6 0 -2.425980 -0.792122 0.058150 6 13 0 1.286125 2.571071 0.437786 7 8 0 1.748228 1.205700 -0.784503 8 6 0 1.706145 -2.658648 -1.192138 9 6 0 2.241896 -3.766117 -0.551156 10 6 0 2.945019 -3.604439 0.638289 11 6 0 3.115911 -2.340017 1.189343 12 6 0 2.577553 -1.223317 0.561826 13 6 0 -2.958152 -1.681382 0.992169 14 6 0 -4.332052 -1.769456 1.158185 15 6 0 -5.173180 -0.960698 0.401284 16 6 0 -4.641703 -0.047843 -0.504514 17 6 0 -3.270609 0.040378 -0.674862 18 6 0 2.942573 3.246542 1.196162 19 8 0 0.145550 3.623577 -0.301384 20 6 0 -0.392972 0.537909 1.766205 21 7 0 0.307109 1.459124 1.620123 22 6 0 -1.162844 3.398449 -0.727622 23 1 0 -0.389524 -1.531067 0.333553 24 1 0 1.162610 -2.772197 -2.124710 25 1 0 2.116569 -4.751640 -0.983102 26 1 0 3.367465 -4.470187 1.134734 27 1 0 3.665699 -2.218945 2.114812 28 1 0 2.697458 -0.231557 0.978659 29 1 0 -2.292269 -2.296216 1.588006 30 1 0 -4.747849 -2.466712 1.875829 31 1 0 -6.247626 -1.036734 0.524360 32 1 0 -5.299467 0.589717 -1.083246 33 1 0 -2.836187 0.735066 -1.383198 34 1 0 2.725482 3.964256 1.994644 35 1 0 3.573984 3.759599 0.464739 36 1 0 3.543200 2.445198 1.640906 37 1 0 -1.741034 2.799886 -0.006770 38 1 0 -1.192072 2.867620 -1.691195 39 1 0 -1.680174 4.355723 -0.859768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797410 0.000000 3 N 2.778511 1.676414 0.000000 4 C 2.954965 2.606315 1.287421 0.000000 5 C 4.396994 3.967355 2.387261 1.464560 0.000000 6 Al 4.153468 3.229897 3.532062 4.103793 5.023436 7 O 2.615965 1.535606 2.591538 3.432518 4.703761 8 C 1.391115 2.721603 3.417507 3.424126 4.703360 9 C 2.393359 4.022752 4.655286 4.404890 5.568210 10 C 2.752842 4.549162 5.256431 4.906603 6.090428 11 C 2.385884 4.063486 4.866782 4.598814 5.864139 12 C 1.386226 2.784372 3.700230 3.668139 5.047272 13 C 5.102958 5.076130 3.639939 2.472777 1.395128 14 C 6.467550 6.330362 4.788872 3.743599 2.407981 15 C 7.135826 6.660357 5.006930 4.235322 2.773674 16 C 6.657290 5.867034 4.193663 3.744019 2.404157 17 C 5.344597 4.487519 2.814031 2.477783 1.394188 18 C 5.103537 4.594451 5.297539 5.800116 6.813753 19 O 5.324486 3.954941 3.815308 4.554729 5.122541 20 C 3.821326 3.644982 2.956294 2.443265 2.969774 21 N 3.957716 3.544192 3.235822 3.166301 3.870096 22 C 5.682133 4.187727 3.530760 4.223075 4.446777 23 H 2.460835 2.825903 2.088502 1.090969 2.183813 24 H 2.156326 2.830006 3.342691 3.500696 4.643657 25 H 3.377898 4.864401 5.384537 5.093400 6.115288 26 H 3.836556 5.632769 6.295224 5.854727 6.946309 27 H 3.369231 4.925424 5.706762 5.387502 6.585912 28 H 2.145077 2.929663 3.830648 3.905300 5.235569 29 H 4.800438 5.147590 3.960620 2.679744 2.149568 30 H 7.157511 7.214866 5.743466 4.614118 3.391061 31 H 8.211350 7.727562 6.067444 5.318749 3.857742 32 H 7.460566 6.481879 4.846471 4.615186 3.386620 33 H 5.229573 4.048733 2.480707 2.673982 2.139639 34 H 6.029552 5.522871 6.017584 6.415245 7.273974 35 H 5.541103 4.898031 5.794505 6.472662 7.542084 36 H 4.763827 4.652048 5.494343 5.859589 6.972551 37 H 5.577659 4.293465 3.302854 3.671523 3.657306 38 H 5.365293 3.712662 3.047071 3.953483 4.239864 39 H 6.771318 5.239486 4.565655 5.232088 5.281960 6 7 8 9 10 6 Al 0.000000 7 O 1.889912 0.000000 8 C 5.493908 3.886016 0.000000 9 C 6.484709 5.001712 1.387218 0.000000 10 C 6.397581 5.156945 2.404120 1.391152 0.000000 11 C 5.294500 4.282374 2.785753 2.413918 1.389830 12 C 4.010056 2.898362 2.428151 2.795931 2.410523 13 C 6.033621 5.800156 5.242319 5.811064 6.218585 14 C 7.136040 7.042400 6.540222 7.079921 7.522846 15 C 7.361885 7.348827 7.262722 7.985040 8.541117 16 C 6.548724 6.517744 6.898137 7.823788 8.456578 17 C 5.329749 5.153516 5.685103 6.700180 7.324144 18 C 1.942991 3.084564 6.488760 7.260955 6.873658 19 O 1.719027 2.940767 6.534160 7.685352 7.807959 20 C 2.952594 3.396586 4.834880 5.553137 5.438145 21 N 1.895473 2.814831 5.179011 5.980050 5.793292 22 C 2.835521 3.644959 6.718280 7.934380 8.232902 23 H 4.432404 3.648277 2.826836 3.564061 3.938389 24 H 5.927239 4.238251 1.085364 2.151466 3.391721 25 H 7.505375 5.972019 2.143073 1.083300 2.152048 26 H 7.375434 6.206537 3.384671 2.145891 1.083716 27 H 5.605269 4.879643 3.868994 3.395341 2.149207 28 H 3.184199 2.464850 3.403797 3.878271 3.399039 29 H 6.149667 5.849601 4.883428 5.224488 5.481112 30 H 7.991000 7.922310 7.148657 7.512339 7.874398 31 H 8.353512 8.406861 8.296954 8.982107 9.545198 32 H 7.043389 7.080868 7.722845 8.725168 9.408835 33 H 4.866246 4.647235 5.673321 6.836656 7.506001 34 H 2.537029 4.035879 7.420073 8.153136 7.692401 35 H 2.578298 3.378815 6.886796 7.709922 7.392886 36 H 2.560806 3.262038 6.119653 6.714087 6.161263 37 H 3.068173 3.914237 6.563820 7.698862 7.961820 38 H 3.280544 3.497061 6.260060 7.556341 8.026803 39 H 3.696967 4.656420 7.796090 9.024530 9.327419 11 12 13 14 15 11 C 0.000000 12 C 1.389469 0.000000 13 C 6.112848 5.571270 0.000000 14 C 7.469850 6.956763 1.386694 0.000000 15 C 8.439940 7.756842 2.403098 1.390858 0.000000 16 C 8.264610 7.391649 2.782599 2.413380 1.391489 17 C 7.066058 6.109609 2.416833 2.786077 2.404166 18 C 5.589252 4.529378 7.690552 8.836393 9.175954 19 O 6.827134 5.491098 6.280830 7.159893 7.056784 20 C 4.574657 3.657385 3.479157 4.605429 5.192227 21 N 4.744303 3.670204 4.573733 5.670885 6.113483 22 C 7.410296 6.083910 5.655572 6.348810 6.029874 23 H 3.697952 2.991716 2.655978 4.034895 4.818015 24 H 3.871061 3.408603 5.280672 6.478750 7.057224 25 H 3.396193 3.879223 6.251478 7.420461 8.332359 26 H 2.145668 3.390333 6.914563 8.159477 9.262671 27 H 1.083245 2.141753 6.739785 8.067292 9.090937 28 H 2.159883 1.082458 5.838501 7.198011 7.925398 29 H 5.423031 5.091103 1.084640 2.150102 3.389921 30 H 7.894684 7.545473 2.144905 1.083544 2.150179 31 H 9.477161 8.827231 3.384532 2.146635 1.084143 32 H 9.196009 8.248685 3.866134 3.394938 2.150247 33 H 7.176459 6.076756 3.390644 3.868963 3.394338 34 H 6.367480 5.383843 8.073529 9.131479 9.443666 35 H 6.159561 5.082494 8.517702 9.672472 9.939723 36 H 4.825429 3.943969 7.727684 8.945163 9.439919 37 H 7.172113 5.929558 4.749844 5.380463 5.107653 38 H 7.346816 6.001828 5.568922 6.283384 5.906243 39 H 8.487297 7.160646 6.442789 6.972977 6.485034 16 17 18 19 20 16 C 0.000000 17 C 1.384449 0.000000 18 C 8.441950 7.237669 0.000000 19 O 6.036421 4.964770 3.195018 0.000000 20 C 4.852936 3.806198 4.334455 3.753169 0.000000 21 N 5.592475 4.481056 3.212518 2.898818 1.166229 22 C 4.901955 3.965110 4.536349 1.394365 3.872282 23 H 4.580757 3.433219 5.888337 5.221092 2.516578 24 H 6.613410 5.446657 7.100823 6.727917 5.340025 25 H 8.247969 7.216657 8.330810 8.630986 6.468061 26 H 9.294678 8.227021 7.728663 8.829054 6.294495 27 H 8.977053 7.810198 5.589131 7.236334 4.918799 28 H 7.489782 6.198863 3.493503 4.797166 3.280710 29 H 3.866997 3.396674 7.634087 6.675081 3.416336 30 H 3.395325 3.869595 9.604469 8.110317 5.291949 31 H 2.148366 3.385400 10.161571 7.954436 6.188591 32 H 1.083544 2.141218 8.954644 6.282024 5.674130 33 H 2.155208 1.083077 6.808426 4.290054 3.990853 34 H 8.753179 7.646973 1.095360 3.470426 4.638620 35 H 9.106788 7.872722 1.094023 3.515624 5.273503 36 H 8.821039 7.587750 1.095766 4.087187 4.375717 37 H 4.095264 3.225032 4.856205 2.079534 3.174469 38 H 4.669913 3.653292 5.057243 2.071781 4.244965 39 H 5.318670 4.602811 5.179471 2.044773 4.809192 21 22 23 24 25 21 N 0.000000 22 C 3.381368 0.000000 23 H 3.328934 5.101396 0.000000 24 H 5.714870 6.740658 3.161105 0.000000 25 H 6.973128 8.788844 4.287910 2.476187 0.000000 26 H 6.690151 9.268630 4.836868 4.285853 2.475719 27 H 5.005301 7.934065 4.482287 4.954301 4.290853 28 H 2.997273 5.566890 3.410915 4.294358 4.961561 29 H 4.567316 6.250356 2.404069 5.093821 5.663706 30 H 6.405481 7.350533 4.716890 7.143610 7.779115 31 H 7.098913 6.862457 5.882018 8.058598 9.275383 32 H 6.284725 5.012693 5.532864 7.358366 9.139897 33 H 4.407324 3.213014 3.750833 5.370392 7.402285 34 H 3.502068 4.780162 6.531544 8.049314 9.230633 35 H 4.159275 4.897927 6.611940 7.428616 8.755655 36 H 3.383055 5.354014 5.743359 6.860633 7.791994 37 H 2.939272 1.101004 4.549676 6.630606 8.535800 38 H 3.898235 1.100502 4.908374 6.126990 8.336764 39 H 4.299934 1.096114 6.143621 7.777451 9.867853 26 27 28 29 30 26 H 0.000000 27 H 2.473376 0.000000 28 H 4.294096 2.485568 0.000000 29 H 6.079818 5.981712 5.434289 0.000000 30 H 8.391749 8.420588 7.825179 2.478263 0.000000 31 H 10.227959 10.109460 8.992732 4.285148 2.473992 32 H 10.278024 9.924231 8.299202 4.950499 4.289775 33 H 8.480563 7.952156 6.093763 4.279320 4.952484 34 H 8.502436 6.255432 4.317159 8.033473 9.860130 35 H 8.259596 6.202753 4.118463 8.505736 10.488615 36 H 6.936112 4.689758 2.884245 7.519076 9.639687 37 H 8.958447 7.676103 5.464515 5.368187 6.349975 38 H 9.089482 7.997299 5.644596 6.215207 7.336369 39 H 10.361148 8.980687 6.602015 7.114390 7.964907 31 32 33 34 35 31 H 0.000000 32 H 2.475630 0.000000 33 H 4.291384 2.485729 0.000000 34 H 10.377298 9.233674 7.264271 0.000000 35 H 10.930343 9.548955 7.324818 1.761377 0.000000 36 H 10.451355 9.436980 7.264044 1.761060 1.764076 37 H 5.942316 4.325054 2.712451 5.031022 5.421512 38 H 6.761013 4.735941 2.710306 5.489558 5.306503 39 H 7.201112 5.228004 3.836599 5.264097 5.451226 36 37 38 39 36 H 0.000000 37 H 5.546511 0.000000 38 H 5.805527 1.772916 0.000000 39 H 6.098124 1.775369 1.773123 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2816844 0.2170315 0.1455635 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2050.7704888146 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2050.7394828182 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.45593466 A.U. after 6 cycles Convg = 0.6445D-08 -V/T = 2.0027 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12538327D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000268485 -0.000214725 0.000336497 2 16 0.002323758 -0.001057588 -0.001005705 3 7 -0.000422208 0.001010568 -0.000979748 4 6 -0.001367813 -0.002767088 -0.005225761 5 6 -0.000473018 -0.001369855 -0.002932681 6 13 -0.001247979 0.000938891 0.001171157 7 8 -0.000877037 0.000416579 -0.001877511 8 6 0.000208690 -0.000161074 -0.000016120 9 6 0.000225855 -0.000108193 -0.000000891 10 6 0.000141392 0.000042054 0.000045714 11 6 -0.000144158 0.000013310 0.000201592 12 6 -0.000540501 -0.000045526 0.000446199 13 6 0.000282872 -0.000587799 -0.001620288 14 6 0.000438916 0.000306861 0.000215324 15 6 -0.000019939 0.000346956 0.000798791 16 6 -0.000772757 0.000412695 0.000329559 17 6 -0.001034800 -0.000357834 -0.001416755 18 6 0.000389202 0.000163449 -0.000976071 19 8 0.000691562 0.000637125 -0.001703049 20 6 0.001175504 0.001950735 0.014756467 21 7 0.001187866 0.000356025 -0.000378432 22 6 0.000092985 0.000041117 0.000175951 23 1 -0.000042738 -0.000069735 -0.000265592 24 1 0.000048469 -0.000009435 -0.000020420 25 1 0.000039817 -0.000009420 -0.000004507 26 1 0.000027151 0.000008983 0.000000210 27 1 -0.000018016 0.000000789 0.000019786 28 1 -0.000096426 -0.000006972 0.000059838 29 1 0.000063602 -0.000050190 -0.000185420 30 1 0.000076509 0.000075376 0.000088515 31 1 0.000006480 0.000053845 0.000155532 32 1 -0.000102054 0.000071541 0.000112161 33 1 -0.000128839 -0.000030917 -0.000146562 34 1 0.000099125 0.000023005 -0.000070523 35 1 0.000006058 -0.000004926 -0.000116903 36 1 0.000035025 0.000001993 -0.000104092 37 1 0.000099891 -0.000051253 0.000043364 38 1 -0.000058578 0.000043575 -0.000007125 39 1 -0.000045384 -0.000012942 0.000097500 ------------------------------------------------------------------- Cartesian Forces: Max 0.014756467 RMS 0.001613443 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000010 Magnitude of corrector gradient = 0.0174241644 Magnitude of analytic gradient = 0.0174520530 Magnitude of difference = 0.0000459693 Angle between gradients (degrees)= 0.1201 Pt 56 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17238 NET REACTION COORDINATE UP TO THIS POINT = 2.58577 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.874982 -1.402317 -0.619471 2 16 0 1.142546 -0.014087 -1.494445 3 7 0 -0.495556 -0.043801 -1.131499 4 6 0 -0.986328 -0.791933 -0.207241 5 6 0 -2.426703 -0.794211 0.053726 6 13 0 1.285284 2.571714 0.438591 7 8 0 1.747225 1.206162 -0.786647 8 6 0 1.706453 -2.658894 -1.192165 9 6 0 2.242228 -3.766281 -0.551160 10 6 0 2.945227 -3.604374 0.638355 11 6 0 3.115701 -2.339995 1.189638 12 6 0 2.576749 -1.223383 0.562489 13 6 0 -2.957729 -1.682258 0.989760 14 6 0 -4.331400 -1.768995 1.158509 15 6 0 -5.173207 -0.960191 0.402457 16 6 0 -4.642858 -0.047217 -0.504024 17 6 0 -3.272160 0.039850 -0.676974 18 6 0 2.943161 3.246791 1.194706 19 8 0 0.146332 3.624303 -0.303315 20 6 0 -0.391115 0.541036 1.788678 21 7 0 0.308616 1.459544 1.619559 22 6 0 -1.162699 3.398512 -0.727367 23 1 0 -0.390336 -1.532308 0.328687 24 1 0 1.163466 -2.772370 -2.125074 25 1 0 2.117270 -4.751814 -0.983178 26 1 0 3.367941 -4.470025 1.134740 27 1 0 3.665390 -2.218930 2.115156 28 1 0 2.695744 -0.231675 0.979717 29 1 0 -2.291129 -2.297096 1.584721 30 1 0 -4.746492 -2.465365 1.877406 31 1 0 -6.247511 -1.035821 0.527080 32 1 0 -5.301295 0.590997 -1.081254 33 1 0 -2.838491 0.734527 -1.385806 34 1 0 2.727210 3.964651 1.993390 35 1 0 3.574143 3.759540 0.462703 36 1 0 3.543806 2.445235 1.639076 37 1 0 -1.739245 2.799003 -0.005980 38 1 0 -1.193119 2.868366 -1.691306 39 1 0 -1.680974 4.355489 -0.858072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797004 0.000000 3 N 2.779782 1.678091 0.000000 4 C 2.954589 2.606538 1.286395 0.000000 5 C 4.396303 3.967992 2.386881 1.463827 0.000000 6 Al 4.154535 3.231620 3.532350 4.109920 5.025576 7 O 2.616951 1.534804 2.590637 3.435172 4.704189 8 C 1.391174 2.721097 3.419245 3.421504 4.702368 9 C 2.393295 4.022195 4.657157 4.403249 5.567586 10 C 2.752563 4.548478 5.258236 4.907339 6.090685 11 C 2.385686 4.062941 4.868404 4.601565 5.864979 12 C 1.386191 2.783939 3.701361 3.670716 5.047531 13 C 5.101283 5.076054 3.639585 2.472228 1.395269 14 C 6.466440 6.331031 4.788959 3.742918 2.408033 15 C 7.135599 6.661988 5.007316 4.234383 2.773526 16 C 6.658218 5.869662 4.194503 3.743380 2.404253 17 C 5.345673 4.490078 2.814804 2.477406 1.394409 18 C 5.103572 4.594243 5.297546 5.806688 6.816668 19 O 5.324950 3.955896 3.814826 4.560185 5.125549 20 C 3.835492 3.665948 2.979996 2.472808 2.989408 21 N 3.956894 3.544580 3.236520 3.175410 3.874688 22 C 5.682174 4.189080 3.529578 4.226283 4.448228 23 H 2.459180 2.824630 2.087790 1.091137 2.183387 24 H 2.156418 2.829532 3.344343 3.495973 4.642155 25 H 3.377887 4.863902 5.386487 5.090683 6.114367 26 H 3.836276 5.632085 6.297135 5.855675 6.946805 27 H 3.369066 4.924966 5.708365 5.391505 6.587330 28 H 2.145100 2.929376 3.831047 3.909017 5.235778 29 H 4.797455 5.146214 3.959707 2.679394 2.149649 30 H 7.156003 7.215186 5.743512 4.613563 3.391163 31 H 8.211199 7.729389 6.067947 5.317778 3.857592 32 H 7.462271 6.485363 4.847743 4.614686 3.386777 33 H 5.231654 4.052269 2.481897 2.673874 2.139827 34 H 6.029734 5.523270 6.018210 6.423258 7.278179 35 H 5.541031 4.897281 5.793906 6.477857 7.544141 36 H 4.763367 4.651158 5.494346 5.866025 6.975265 37 H 5.575850 4.293451 3.300772 3.674536 3.658873 38 H 5.366638 3.715188 3.046423 3.955123 4.240440 39 H 6.771564 5.241224 4.564398 5.234699 5.282698 6 7 8 9 10 6 Al 0.000000 7 O 1.891911 0.000000 8 C 5.495089 3.886485 0.000000 9 C 6.485795 5.002567 1.387173 0.000000 10 C 6.398389 5.158207 2.404017 1.391174 0.000000 11 C 5.295222 4.284117 2.785796 2.414047 1.389831 12 C 4.010735 2.900167 2.428357 2.796150 2.410529 13 C 6.033509 5.799585 5.241108 5.810090 6.217950 14 C 7.134927 7.041653 6.540127 7.079881 7.522531 15 C 7.361234 7.348431 7.263480 7.985751 8.541447 16 C 6.549061 6.517975 6.899866 7.825476 8.457980 17 C 5.331522 5.154274 5.686407 6.701563 7.325733 18 C 1.943191 3.085480 6.488737 7.261028 6.873717 19 O 1.719180 2.940046 6.534722 7.686023 7.808606 20 C 2.959173 3.412798 4.850234 5.564380 5.444157 21 N 1.893538 2.814894 5.178926 5.979977 5.792905 22 C 2.834727 3.643840 6.718648 7.934661 8.232901 23 H 4.434273 3.648611 2.824661 3.563027 3.938951 24 H 5.928444 4.238027 1.085371 2.151463 3.391672 25 H 7.506510 5.972691 2.143073 1.083296 2.152092 26 H 7.376190 6.207862 3.384557 2.145867 1.083715 27 H 5.605894 4.881708 3.869028 3.395427 2.149194 28 H 3.184525 2.467206 3.403992 3.878493 3.399099 29 H 6.148956 5.848463 4.880846 5.222243 5.479417 30 H 7.989035 7.921215 7.148442 7.512159 7.873699 31 H 8.352553 8.406437 8.297934 8.982967 9.545485 32 H 7.043876 7.081444 7.725452 8.727635 9.410808 33 H 4.869210 4.648680 5.675325 6.838686 7.508308 34 H 2.537090 4.037108 7.420314 8.153359 7.692451 35 H 2.578835 3.379089 6.886447 7.709728 7.392809 36 H 2.560875 3.262995 6.119144 6.713730 6.160966 37 H 3.065466 3.911785 6.562660 7.697552 7.960068 38 H 3.281302 3.496706 6.261570 7.557783 8.028050 39 H 3.696198 4.655740 7.796656 9.024903 9.327403 11 12 13 14 15 11 C 0.000000 12 C 1.389463 0.000000 13 C 6.112211 5.569882 0.000000 14 C 7.469024 6.955247 1.386713 0.000000 15 C 8.439757 7.756076 2.403050 1.390833 0.000000 16 C 8.265625 7.392128 2.782878 2.413616 1.391582 17 C 7.067720 6.110791 2.417131 2.786199 2.404003 18 C 5.589451 4.529504 7.691425 8.836212 9.176152 19 O 6.827804 5.491503 6.282263 7.160634 7.057846 20 C 4.577875 3.664005 3.488383 4.610770 5.200355 21 N 4.743528 3.668777 4.575650 5.671488 6.114477 22 C 7.410133 6.083512 5.655518 6.348254 6.029840 23 H 3.699445 2.992273 2.655373 4.034428 4.817532 24 H 3.871108 3.408772 5.279658 6.479370 7.058742 25 H 3.396302 3.879438 6.250622 7.420875 8.333514 26 H 2.145616 3.390301 6.914244 8.159411 9.263174 27 H 1.083235 2.141735 6.739454 8.066367 9.090575 28 H 2.159964 1.082462 5.836613 7.195559 7.923658 29 H 5.421415 5.088621 1.084602 2.150175 3.389902 30 H 7.893213 7.543301 2.144958 1.083533 2.150141 31 H 9.476792 8.826325 3.384467 2.146562 1.084150 32 H 9.197471 8.249693 3.866405 3.395113 2.150346 33 H 7.178997 6.078988 3.390926 3.869100 3.394238 34 H 6.367535 5.383847 8.075481 9.132125 9.444667 35 H 6.159784 5.082743 8.517999 9.671942 9.939599 36 H 4.825318 3.943728 7.728374 8.944806 9.439940 37 H 7.170028 5.927104 4.749516 5.379769 5.107881 38 H 7.347978 6.002825 5.568675 6.282943 5.906166 39 H 8.487091 7.160308 6.441970 6.971417 6.483909 16 17 18 19 20 16 C 0.000000 17 C 1.384307 0.000000 18 C 8.442976 7.240019 0.000000 19 O 6.037937 4.967295 3.195127 0.000000 20 C 4.866194 3.825056 4.334894 3.764548 0.000000 21 N 5.594375 4.484590 3.211787 2.899993 1.166997 22 C 4.902493 3.966482 4.536019 1.394405 3.884713 23 H 4.580704 3.433357 5.890838 5.222842 2.535810 24 H 6.615714 5.447968 7.100601 6.728357 5.358436 25 H 8.249979 7.218016 8.330844 8.631695 6.479926 26 H 9.296219 8.228744 7.728731 8.829774 6.298323 27 H 8.977942 7.812021 5.589539 7.237136 4.917238 28 H 7.489365 6.199535 3.493874 4.797315 3.283321 29 H 3.867227 3.396911 7.634434 6.675992 3.421498 30 H 3.395495 3.869704 9.603414 8.110445 5.292979 31 H 2.148354 3.385192 10.161444 7.955347 6.194795 32 H 1.083535 2.141166 8.955684 6.283532 5.687607 33 H 2.155087 1.083092 6.811608 4.293223 4.013034 34 H 8.755003 7.650318 1.095379 3.471545 4.635407 35 H 9.107419 7.874442 1.094020 3.514963 5.276386 36 H 8.821942 7.589951 1.095779 4.087287 4.374009 37 H 4.096338 3.226916 4.854594 2.079646 3.183814 38 H 4.670221 3.654010 5.057774 2.071735 4.262624 39 H 5.318075 4.603196 5.179356 2.044856 4.818618 21 22 23 24 25 21 N 0.000000 22 C 3.381187 0.000000 23 H 3.332576 5.101449 0.000000 24 H 5.715080 6.741247 3.158006 0.000000 25 H 6.973267 8.789281 4.286525 2.476261 0.000000 26 H 6.689867 9.268658 4.837825 4.285805 2.475714 27 H 5.004470 7.933854 4.484622 4.954338 4.290904 28 H 2.994662 5.565966 3.411653 4.294500 4.961779 29 H 4.568614 6.249725 2.403235 5.091434 5.661602 30 H 6.405116 7.349385 4.716483 7.144348 7.779590 31 H 7.099518 6.862380 5.881527 8.060528 9.276802 32 H 6.286482 5.013517 5.532980 7.361721 9.142776 33 H 4.411592 3.215375 3.751198 5.372198 7.404162 34 H 3.502129 4.780631 6.535051 8.049503 9.230859 35 H 4.158361 4.897375 6.613526 7.427907 8.755354 36 H 3.382074 5.353502 5.745907 6.859901 7.791581 37 H 2.937731 1.101007 4.548826 6.629969 8.534780 38 H 3.898950 1.100526 4.908234 6.128584 8.338301 39 H 4.299258 1.096129 6.143313 7.778336 9.868398 26 27 28 29 30 26 H 0.000000 27 H 2.473281 0.000000 28 H 4.294123 2.485683 0.000000 29 H 6.078584 5.980601 5.431473 0.000000 30 H 8.391320 8.418849 7.821898 2.478464 0.000000 31 H 10.228389 10.108776 8.990737 4.285135 2.473870 32 H 10.280089 9.925430 8.299218 4.950717 4.289851 33 H 8.482943 7.954880 6.095654 4.279530 4.952608 34 H 8.502446 6.255532 4.317137 8.034938 9.859756 35 H 8.259534 6.203308 4.119307 8.505480 10.487316 36 H 6.935856 4.689975 2.884408 7.519250 9.638456 37 H 8.956750 7.673914 5.461294 5.367042 6.348562 38 H 9.090753 7.998427 5.645163 6.214498 7.335588 39 H 10.361107 8.980350 6.601151 7.113116 7.962681 31 32 33 34 35 31 H 0.000000 32 H 2.475601 0.000000 33 H 4.291233 2.485710 0.000000 34 H 10.377881 9.235360 7.268404 0.000000 35 H 10.929983 9.549705 7.327317 1.761355 0.000000 36 H 10.451037 9.437913 7.267059 1.760964 1.764136 37 H 5.942600 4.326627 2.715570 5.030451 5.419815 38 H 6.760976 4.736632 2.711798 5.490702 5.306669 39 H 7.199870 5.227612 3.837931 5.264568 5.451226 36 37 38 39 36 H 0.000000 37 H 5.544546 0.000000 38 H 5.805940 1.772960 0.000000 39 H 6.097799 1.775417 1.773081 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2814441 0.2169053 0.1455342 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2050.0817451083 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2050.0507481151 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.45677083 A.U. after 11 cycles Convg = 0.3965D-08 -V/T = 2.0027 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12385982D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256522 -0.000192885 0.000327872 2 16 0.002082426 -0.000961503 -0.001033516 3 7 -0.000273442 0.000943461 -0.001077081 4 6 -0.001153103 -0.002280817 -0.004557590 5 6 -0.000494181 -0.001311025 -0.002884587 6 13 -0.001187723 0.000844956 0.000958730 7 8 -0.000791477 0.000465316 -0.001785626 8 6 0.000216190 -0.000146681 -0.000001791 9 6 0.000241761 -0.000098742 0.000006161 10 6 0.000149512 0.000035717 0.000057255 11 6 -0.000162248 0.000005047 0.000226802 12 6 -0.000553067 -0.000052239 0.000462390 13 6 0.000290881 -0.000587411 -0.001680160 14 6 0.000447602 0.000304529 0.000192813 15 6 -0.000025978 0.000386176 0.000849106 16 6 -0.000770626 0.000387516 0.000327099 17 6 -0.001018845 -0.000389456 -0.001447184 18 6 0.000352004 0.000149941 -0.000967675 19 8 0.000673832 0.000611384 -0.001649985 20 6 0.001884494 0.002693382 0.013983136 21 7 0.000262589 -0.000868857 -0.000108670 22 6 0.000086332 0.000047964 0.000169385 23 1 -0.000059549 -0.000080819 -0.000272559 24 1 0.000048956 -0.000007612 -0.000018433 25 1 0.000042117 -0.000008559 -0.000005038 26 1 0.000028889 0.000008598 0.000000386 27 1 -0.000020083 -0.000000062 0.000022530 28 1 -0.000094199 -0.000009179 0.000061093 29 1 0.000062746 -0.000060607 -0.000194262 30 1 0.000081054 0.000074268 0.000085217 31 1 0.000008444 0.000062400 0.000166382 32 1 -0.000100640 0.000069153 0.000113312 33 1 -0.000130294 -0.000034875 -0.000151906 34 1 0.000104328 0.000025406 -0.000073034 35 1 -0.000006079 -0.000010308 -0.000126844 36 1 0.000037082 0.000003099 -0.000108764 37 1 0.000098241 -0.000048479 0.000040029 38 1 -0.000058217 0.000044612 -0.000004182 39 1 -0.000043207 -0.000012809 0.000099187 ------------------------------------------------------------------- Cartesian Forces: Max 0.013983136 RMS 0.001532738 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.874979 -1.402311 -0.619464 2 16 0 1.142521 -0.014078 -1.494464 3 7 0 -0.495501 -0.043808 -1.131557 4 6 0 -0.986257 -0.791737 -0.207051 5 6 0 -2.426716 -0.794212 0.053660 6 13 0 1.285278 2.571697 0.438557 7 8 0 1.747239 1.206192 -0.786649 8 6 0 1.706466 -2.658890 -1.192157 9 6 0 2.242246 -3.766280 -0.551156 10 6 0 2.945237 -3.604376 0.638363 11 6 0 3.115684 -2.339999 1.189660 12 6 0 2.576722 -1.223389 0.562515 13 6 0 -2.957716 -1.682282 0.989668 14 6 0 -4.331378 -1.768986 1.158504 15 6 0 -5.173211 -0.960154 0.402519 16 6 0 -4.642885 -0.047218 -0.504013 17 6 0 -3.272190 0.039819 -0.677044 18 6 0 2.943153 3.246787 1.194672 19 8 0 0.146342 3.624305 -0.303333 20 6 0 -0.390972 0.541110 1.788715 21 7 0 0.308460 1.459306 1.619659 22 6 0 -1.162701 3.398516 -0.727361 23 1 0 -0.390394 -1.532369 0.328606 24 1 0 1.163500 -2.772366 -2.125077 25 1 0 2.117310 -4.751812 -0.983185 26 1 0 3.367970 -4.470023 1.134741 27 1 0 3.665362 -2.218934 2.115186 28 1 0 2.695696 -0.231689 0.979764 29 1 0 -2.291097 -2.297177 1.584551 30 1 0 -4.746422 -2.465334 1.877446 31 1 0 -6.247505 -1.035723 0.527256 32 1 0 -5.301350 0.591026 -1.081181 33 1 0 -2.838574 0.734483 -1.385924 34 1 0 2.727309 3.964690 1.993337 35 1 0 3.574057 3.759495 0.462562 36 1 0 3.543848 2.445240 1.638980 37 1 0 -1.739202 2.798973 -0.005972 38 1 0 -1.193151 2.868405 -1.691310 39 1 0 -1.680995 4.355490 -0.857993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797028 0.000000 3 N 2.779738 1.678005 0.000000 4 C 2.954583 2.606508 1.286449 0.000000 5 C 4.396301 3.967966 2.386930 1.463863 0.000000 6 Al 4.154503 3.231591 3.532322 4.109669 5.025574 7 O 2.616975 1.534843 2.590626 3.435063 4.704214 8 C 1.391174 2.721113 3.419208 3.421616 4.702369 9 C 2.393303 4.022219 4.657136 4.403356 5.567602 10 C 2.752576 4.548514 5.258226 4.907373 6.090712 11 C 2.385695 4.062979 4.868387 4.601504 5.864994 12 C 1.386193 2.783976 3.701329 3.670610 5.047526 13 C 5.101239 5.075999 3.639601 2.472217 1.395257 14 C 6.466413 6.330997 4.789006 3.742939 2.408029 15 C 7.135611 6.661988 5.007400 4.234444 2.773531 16 C 6.658241 5.869670 4.194595 3.743451 2.404248 17 C 5.345691 4.490074 2.814886 2.477472 1.394404 18 C 5.103548 4.594232 5.297518 5.806442 6.816676 19 O 5.324941 3.955881 3.814836 4.559987 5.125560 20 C 3.835460 3.665938 2.980108 2.472636 2.989608 21 N 3.956831 3.544613 3.236494 3.174958 3.874518 22 C 5.682173 4.189069 3.529608 4.226119 4.448224 23 H 2.459201 2.824645 2.087806 1.091108 2.183364 24 H 2.156414 2.829534 3.344307 3.496165 4.642158 25 H 3.377894 4.863922 5.386473 5.090845 6.114394 26 H 3.836289 5.632121 6.297133 5.855722 6.946848 27 H 3.369074 4.925007 5.708353 5.391404 6.587346 28 H 2.145103 2.929422 3.831020 3.908832 5.235762 29 H 4.797360 5.146126 3.959682 2.679327 2.149634 30 H 7.155944 7.215129 5.743537 4.613555 3.391147 31 H 8.211218 7.729398 6.068040 5.317843 3.857596 32 H 7.462324 6.485401 4.847859 4.614776 3.386778 33 H 5.231724 4.052314 2.482022 2.673979 2.139845 34 H 6.029751 5.523305 6.018266 6.423074 7.278287 35 H 5.540928 4.897159 5.793758 6.477543 7.544053 36 H 4.763333 4.651138 5.494322 5.865809 6.975308 37 H 5.575793 4.293390 3.300779 3.674311 3.658854 38 H 5.366684 3.715215 3.046478 3.955057 4.240445 39 H 6.771567 5.241227 4.564434 5.234533 5.282674 6 7 8 9 10 6 Al 0.000000 7 O 1.891862 0.000000 8 C 5.495059 3.886511 0.000000 9 C 6.485774 5.002596 1.387175 0.000000 10 C 6.398380 5.158239 2.404018 1.391174 0.000000 11 C 5.295215 4.284147 2.785793 2.414044 1.389831 12 C 4.010719 2.900199 2.428350 2.796145 2.410531 13 C 6.033495 5.799585 5.241061 5.810059 6.217935 14 C 7.134892 7.041654 6.540115 7.079877 7.522522 15 C 7.361206 7.348456 7.263515 7.985790 8.541472 16 C 6.549067 6.518022 6.899901 7.825515 8.458014 17 C 5.331556 5.154329 5.686422 6.701585 7.325767 18 C 1.943194 3.085429 6.488712 7.261012 6.873713 19 O 1.719174 2.940023 6.534718 7.686025 7.808613 20 C 2.959058 3.412738 4.850242 5.564390 5.444140 21 N 1.893829 2.815043 5.178829 5.979859 5.792790 22 C 2.834714 3.643837 6.718655 7.934672 8.232914 23 H 4.434335 3.648697 2.824640 3.563023 3.938984 24 H 5.928411 4.238050 1.085370 2.151462 3.391671 25 H 7.506491 5.972721 2.143078 1.083297 2.152090 26 H 7.376184 6.207892 3.384561 2.145869 1.083715 27 H 5.605893 4.881735 3.869025 3.395425 2.149194 28 H 3.184518 2.467243 3.403987 3.878487 3.399095 29 H 6.148959 5.848448 4.880723 5.222136 5.479346 30 H 7.988961 7.921183 7.148405 7.512127 7.873650 31 H 8.352495 8.406453 8.297994 8.983028 9.545513 32 H 7.043886 7.081509 7.725526 8.727707 9.410867 33 H 4.869317 4.648797 5.675378 6.838745 7.508389 34 H 2.537168 4.037099 7.420331 8.153381 7.692477 35 H 2.578749 3.378927 6.886339 7.709645 7.392761 36 H 2.560888 3.262932 6.119106 6.713705 6.160959 37 H 3.065411 3.911736 6.562617 7.697513 7.960027 38 H 3.281308 3.496749 6.261623 7.557840 8.028109 39 H 3.696179 4.655744 7.796671 9.024916 9.327410 11 12 13 14 15 11 C 0.000000 12 C 1.389464 0.000000 13 C 6.112183 5.569834 0.000000 14 C 7.468987 6.955194 1.386712 0.000000 15 C 8.439748 7.756053 2.403046 1.390829 0.000000 16 C 8.265638 7.392130 2.782861 2.413605 1.391581 17 C 7.067748 6.110808 2.417117 2.786197 2.404014 18 C 5.589452 4.529500 7.691424 8.836181 9.176122 19 O 6.827807 5.491500 6.282269 7.160624 7.057842 20 C 4.577804 3.663909 3.488571 4.610912 5.200495 21 N 4.743429 3.668708 4.575410 5.671211 6.114240 22 C 7.410136 6.083508 5.655509 6.348235 6.029828 23 H 3.699495 2.992317 2.655300 4.034362 4.817492 24 H 3.871104 3.408765 5.279616 6.479380 7.058807 25 H 3.396299 3.879435 6.250604 7.420893 8.333579 26 H 2.145615 3.390302 6.914249 8.159419 9.263212 27 H 1.083236 2.141737 6.739432 8.066321 9.090551 28 H 2.159958 1.082461 5.836556 7.195485 7.923609 29 H 5.421352 5.088540 1.084603 2.150174 3.389899 30 H 7.893128 7.543203 2.144945 1.083530 2.150145 31 H 9.476773 8.826292 3.384461 2.146553 1.084148 32 H 9.197504 8.249718 3.866389 3.395098 2.150335 33 H 7.179085 6.079071 3.390927 3.869100 3.394238 34 H 6.367561 5.383873 8.075590 9.132198 9.444734 35 H 6.159757 5.082696 8.517913 9.671833 9.939486 36 H 4.825321 3.943722 7.728414 8.944817 9.439950 37 H 7.169972 5.927038 4.749497 5.379743 5.107868 38 H 7.348028 6.002870 5.568671 6.282938 5.906172 39 H 8.487084 7.160299 6.441938 6.971370 6.483867 16 17 18 19 20 16 C 0.000000 17 C 1.384312 0.000000 18 C 8.442984 7.240059 0.000000 19 O 6.037968 4.967350 3.195104 0.000000 20 C 4.866364 3.825269 4.334739 3.764500 0.000000 21 N 5.594231 4.484512 3.212057 2.900242 1.166563 22 C 4.902515 3.966525 4.535998 1.394409 3.884711 23 H 4.580678 3.433345 5.890920 5.222904 2.535988 24 H 6.615768 5.447984 7.100571 6.728355 5.358477 25 H 8.250033 7.218044 8.330826 8.631700 6.479964 26 H 9.296264 8.228789 7.728727 8.829784 6.298316 27 H 8.977947 7.812051 5.589548 7.237139 4.917141 28 H 7.489353 6.199548 3.493883 4.797315 3.283160 29 H 3.867212 3.396897 7.634456 6.676015 3.421701 30 H 3.395490 3.869699 9.603336 8.110403 5.293064 31 H 2.148363 3.385207 10.161374 7.955314 6.194890 32 H 1.083537 2.141178 8.955691 6.283564 5.687759 33 H 2.155078 1.083093 6.811719 4.293344 4.013288 34 H 8.755109 7.650460 1.095371 3.471591 4.635347 35 H 9.107331 7.874376 1.094027 3.514840 5.276186 36 H 8.821983 7.590020 1.095775 4.087276 4.373893 37 H 4.096367 3.226968 4.854537 2.079633 3.183798 38 H 4.670246 3.654045 5.057774 2.071740 4.262671 39 H 5.318076 4.603223 5.179324 2.044857 4.818580 21 22 23 24 25 21 N 0.000000 22 C 3.381325 0.000000 23 H 3.332467 5.101486 0.000000 24 H 5.714997 6.741262 3.157964 0.000000 25 H 6.973142 8.789298 4.286512 2.476263 0.000000 26 H 6.689745 9.268674 4.837867 4.285807 2.475715 27 H 5.004377 7.933853 4.484685 4.954335 4.290902 28 H 2.994633 5.565959 3.411705 4.294497 4.961775 29 H 4.568380 6.249731 2.403123 5.091305 5.661497 30 H 6.404771 7.349341 4.716387 7.144343 7.779589 31 H 7.099239 6.862344 5.881485 8.060632 9.276900 32 H 6.286367 5.013542 5.532973 7.361821 9.142867 33 H 4.411657 3.215482 3.751242 5.372237 7.404216 34 H 3.502487 4.780683 6.535217 8.049519 9.230882 35 H 4.158590 4.897255 6.613520 7.427777 8.755263 36 H 3.382333 5.353496 5.746017 6.859854 7.791554 37 H 2.937738 1.101003 4.548819 6.629940 8.534751 38 H 3.899091 1.100519 4.908288 6.128642 8.338363 39 H 4.299369 1.096126 6.143334 7.778366 9.868421 26 27 28 29 30 26 H 0.000000 27 H 2.473280 0.000000 28 H 4.294118 2.485675 0.000000 29 H 6.078538 5.980560 5.431401 0.000000 30 H 8.391290 8.418750 7.821773 2.478444 0.000000 31 H 10.228431 10.108731 8.990666 4.285126 2.473873 32 H 10.280157 9.925450 8.299223 4.950704 4.289842 33 H 8.483031 7.954975 6.095746 4.279535 4.952605 34 H 8.502471 6.255557 4.317166 8.035078 9.859781 35 H 8.259495 6.203315 4.119291 8.505420 10.487172 36 H 6.935852 4.689995 2.884419 7.519313 9.638422 37 H 8.956714 7.673853 5.461219 5.367038 6.348509 38 H 9.090814 7.998474 5.645206 6.214499 7.335566 39 H 10.361115 8.980333 6.601135 7.113103 7.962607 31 32 33 34 35 31 H 0.000000 32 H 2.475599 0.000000 33 H 4.291235 2.485702 0.000000 34 H 10.377900 9.235455 7.268610 0.000000 35 H 10.929839 9.549617 7.327308 1.761352 0.000000 36 H 10.451011 9.437951 7.267190 1.760976 1.764126 37 H 5.942560 4.326662 2.715696 5.030493 5.419673 38 H 6.760972 4.736667 2.711882 5.490762 5.306550 39 H 7.199799 5.227616 3.838019 5.264595 5.451115 36 37 38 39 36 H 0.000000 37 H 5.544513 0.000000 38 H 5.805951 1.772952 0.000000 39 H 6.097780 1.775408 1.773085 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2814451 0.2169050 0.1455350 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2050.0862701413 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2050.0552729744 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.45677169 A.U. after 7 cycles Convg = 0.6878D-08 -V/T = 2.0027 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12375175D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256406 -0.000192393 0.000327958 2 16 0.002107533 -0.000956252 -0.001028381 3 7 -0.000302809 0.000941779 -0.001023546 4 6 -0.001188249 -0.002305439 -0.004646993 5 6 -0.000463786 -0.001287637 -0.002866096 6 13 -0.001209136 0.000815769 0.000993334 7 8 -0.000798995 0.000453577 -0.001783919 8 6 0.000216949 -0.000145933 -0.000003205 9 6 0.000242308 -0.000098579 0.000006021 10 6 0.000149491 0.000036681 0.000057316 11 6 -0.000163204 0.000005809 0.000226135 12 6 -0.000552748 -0.000051813 0.000461013 13 6 0.000288782 -0.000591921 -0.001673201 14 6 0.000450603 0.000300249 0.000191483 15 6 -0.000023617 0.000387296 0.000851261 16 6 -0.000770620 0.000387018 0.000324561 17 6 -0.001022852 -0.000384052 -0.001448372 18 6 0.000352057 0.000147890 -0.000974892 19 8 0.000673215 0.000606483 -0.001644372 20 6 0.001308200 0.001932549 0.014105641 21 7 0.000867675 -0.000075982 -0.000294509 22 6 0.000084267 0.000047486 0.000174568 23 1 -0.000041612 -0.000069314 -0.000242865 24 1 0.000048275 -0.000007945 -0.000018824 25 1 0.000041531 -0.000007772 -0.000005087 26 1 0.000028350 0.000008404 0.000000300 27 1 -0.000020512 0.000000097 0.000022121 28 1 -0.000093463 -0.000008387 0.000060533 29 1 0.000061716 -0.000056282 -0.000190040 30 1 0.000078495 0.000071761 0.000084577 31 1 0.000007230 0.000062855 0.000164600 32 1 -0.000098537 0.000067657 0.000111038 33 1 -0.000127412 -0.000034213 -0.000147929 34 1 0.000102242 0.000026244 -0.000070350 35 1 -0.000007636 -0.000011351 -0.000123906 36 1 0.000037447 0.000002303 -0.000106531 37 1 0.000095511 -0.000049343 0.000039897 38 1 -0.000057077 0.000044218 -0.000007027 39 1 -0.000043209 -0.000011516 0.000097689 ------------------------------------------------------------------- Cartesian Forces: Max 0.014105641 RMS 0.001529707 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000241 Magnitude of corrector gradient = 0.0165231607 Magnitude of analytic gradient = 0.0165463078 Magnitude of difference = 0.0001416425 Angle between gradients (degrees)= 0.4842 Pt 57 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.874978 -1.402306 -0.619461 2 16 0 1.142506 -0.014068 -1.494476 3 7 0 -0.495466 -0.043815 -1.131583 4 6 0 -0.986210 -0.791595 -0.206919 5 6 0 -2.426716 -0.794200 0.053626 6 13 0 1.285272 2.571679 0.438535 7 8 0 1.747249 1.206210 -0.786650 8 6 0 1.706475 -2.658887 -1.192152 9 6 0 2.242260 -3.766277 -0.551153 10 6 0 2.945244 -3.604378 0.638370 11 6 0 3.115671 -2.340002 1.189677 12 6 0 2.576703 -1.223393 0.562532 13 6 0 -2.957706 -1.682300 0.989606 14 6 0 -4.331362 -1.768983 1.158498 15 6 0 -5.173213 -0.960125 0.402565 16 6 0 -4.642902 -0.047220 -0.504008 17 6 0 -3.272210 0.039798 -0.677092 18 6 0 2.943144 3.246783 1.194649 19 8 0 0.146347 3.624305 -0.303342 20 6 0 -0.390946 0.541061 1.788762 21 7 0 0.308413 1.459215 1.619669 22 6 0 -1.162704 3.398520 -0.727357 23 1 0 -0.390391 -1.532303 0.328704 24 1 0 1.163512 -2.772361 -2.125074 25 1 0 2.117330 -4.751806 -0.983190 26 1 0 3.367984 -4.470024 1.134742 27 1 0 3.665343 -2.218937 2.115206 28 1 0 2.695687 -0.231695 0.979784 29 1 0 -2.291091 -2.297210 1.584480 30 1 0 -4.746390 -2.465337 1.877443 31 1 0 -6.247503 -1.035658 0.527350 32 1 0 -5.301366 0.591026 -1.081167 33 1 0 -2.838597 0.734465 -1.385969 34 1 0 2.727351 3.964707 1.993311 35 1 0 3.573995 3.759467 0.462482 36 1 0 3.543870 2.445245 1.638936 37 1 0 -1.739203 2.798964 -0.005978 38 1 0 -1.193157 2.868426 -1.691314 39 1 0 -1.680997 4.355496 -0.857965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797045 0.000000 3 N 2.779708 1.677954 0.000000 4 C 2.954583 2.606489 1.286471 0.000000 5 C 4.396296 3.967943 2.386949 1.463881 0.000000 6 Al 4.154475 3.231564 3.532295 4.109483 5.025551 7 O 2.616987 1.534865 2.590621 3.434983 4.704221 8 C 1.391174 2.721126 3.419184 3.421698 4.702371 9 C 2.393308 4.022237 4.657120 4.403436 5.567615 10 C 2.752586 4.548540 5.258216 4.907402 6.090729 11 C 2.385701 4.063007 4.868371 4.601464 5.864996 12 C 1.386194 2.784003 3.701304 3.670538 5.047514 13 C 5.101209 5.075963 3.639601 2.472210 1.395252 14 C 6.466394 6.330974 4.789026 3.742952 2.408032 15 C 7.135619 6.661989 5.007449 4.234485 2.773542 16 C 6.658254 5.869674 4.194650 3.743495 2.404249 17 C 5.345702 4.490071 2.814934 2.477513 1.394404 18 C 5.103528 4.594219 5.297493 5.806265 6.816662 19 O 5.324933 3.955868 3.814841 4.559841 5.125551 20 C 3.835443 3.665965 2.980171 2.472459 2.989646 21 N 3.956783 3.544598 3.236465 3.174683 3.874442 22 C 5.682172 4.189060 3.529628 4.225999 4.448209 23 H 2.459230 2.824676 2.087840 1.091119 2.183366 24 H 2.156411 2.829536 3.344279 3.496292 4.642153 25 H 3.377897 4.863934 5.386456 5.090956 6.114408 26 H 3.836299 5.632147 6.297126 5.855758 6.946873 27 H 3.369079 4.925033 5.708338 5.391336 6.587349 28 H 2.145104 2.929453 3.831009 3.908723 5.235761 29 H 4.797327 5.146096 3.959679 2.679310 2.149639 30 H 7.155913 7.215099 5.743550 4.613560 3.391150 31 H 8.211230 7.729402 6.068091 5.317886 3.857606 32 H 7.462336 6.485402 4.847910 4.614815 3.386770 33 H 5.231742 4.052315 2.482075 2.674015 2.139836 34 H 6.029754 5.523318 6.018285 6.422924 7.278323 35 H 5.540862 4.897080 5.793662 6.477324 7.543977 36 H 4.763318 4.651134 5.494309 5.865657 6.975322 37 H 5.575781 4.293370 3.300797 3.674165 3.658833 38 H 5.366700 3.715217 3.046509 3.954998 4.240438 39 H 6.771567 5.241222 4.564459 5.234418 5.282657 6 7 8 9 10 6 Al 0.000000 7 O 1.891826 0.000000 8 C 5.495031 3.886524 0.000000 9 C 6.485753 5.002612 1.387177 0.000000 10 C 6.398369 5.158258 2.404020 1.391173 0.000000 11 C 5.295204 4.284164 2.785790 2.414041 1.389831 12 C 4.010703 2.900216 2.428344 2.796141 2.410532 13 C 6.033480 5.799584 5.241028 5.810038 6.217924 14 C 7.134863 7.041654 6.540104 7.079872 7.522513 15 C 7.361180 7.348472 7.263541 7.985819 8.541488 16 C 6.549067 6.518053 6.899923 7.825539 8.458035 17 C 5.331574 5.154366 5.686430 6.701600 7.325790 18 C 1.943197 3.085393 6.488691 7.260997 6.873707 19 O 1.719172 2.940009 6.534713 7.686024 7.808617 20 C 2.959093 3.412777 4.850226 5.564363 5.444100 21 N 1.893914 2.815072 5.178772 5.979799 5.792736 22 C 2.834705 3.643839 6.718660 7.934680 8.232923 23 H 4.434250 3.648695 2.824720 3.563094 3.939016 24 H 5.928379 4.238061 1.085370 2.151463 3.391672 25 H 7.506468 5.972733 2.143077 1.083296 2.152090 26 H 7.376176 6.207911 3.384563 2.145869 1.083714 27 H 5.605886 4.881750 3.869022 3.395422 2.149193 28 H 3.184514 2.467264 3.403983 3.878483 3.399092 29 H 6.148955 5.848453 4.880680 5.222103 5.479327 30 H 7.988926 7.921174 7.148381 7.512107 7.873624 31 H 8.352453 8.406463 8.298031 8.983068 9.545535 32 H 7.043882 7.081537 7.725547 8.727731 9.410887 33 H 4.869340 4.648840 5.675393 6.838765 7.508417 34 H 2.537212 4.037089 7.420334 8.153387 7.692488 35 H 2.578695 3.378824 6.886270 7.709591 7.392731 36 H 2.560901 3.262901 6.119088 6.713694 6.160959 37 H 3.065404 3.911734 6.562610 7.697510 7.960026 38 H 3.281300 3.496765 6.261646 7.557866 8.028137 39 H 3.696169 4.655744 7.796679 9.024925 9.327417 11 12 13 14 15 11 C 0.000000 12 C 1.389465 0.000000 13 C 6.112161 5.569800 0.000000 14 C 7.468958 6.955156 1.386711 0.000000 15 C 8.439739 7.756036 2.403044 1.390827 0.000000 16 C 8.265644 7.392130 2.782849 2.413597 1.391581 17 C 7.067765 6.110818 2.417109 2.786196 2.404022 18 C 5.589451 4.529495 7.691420 8.836156 9.176095 19 O 6.827807 5.491497 6.282270 7.160615 7.057834 20 C 4.577749 3.663861 3.488588 4.610902 5.200498 21 N 4.743379 3.668659 4.575328 5.671107 6.114145 22 C 7.410138 6.083507 5.655504 6.348223 6.029817 23 H 3.699476 2.992281 2.655259 4.034331 4.817492 24 H 3.871102 3.408759 5.279574 6.479371 7.058841 25 H 3.396297 3.879431 6.250582 7.420895 8.333617 26 H 2.145617 3.390304 6.914248 8.159418 9.263234 27 H 1.083236 2.141738 6.739416 8.066290 9.090534 28 H 2.159954 1.082460 5.836541 7.195458 7.923596 29 H 5.421326 5.088505 1.084604 2.150160 3.389889 30 H 7.893082 7.543150 2.144946 1.083531 2.150141 31 H 9.476762 8.826272 3.384462 2.146558 1.084147 32 H 9.197508 8.249717 3.866374 3.395092 2.150338 33 H 7.179110 6.079091 3.390914 3.869098 3.394248 34 H 6.367572 5.383883 8.075641 9.132225 9.444752 35 H 6.159740 5.082666 8.517853 9.671757 9.939406 36 H 4.825327 3.943724 7.728437 8.944820 9.439952 37 H 7.169963 5.927023 4.749491 5.379725 5.107845 38 H 7.348050 6.002887 5.568669 6.282939 5.906181 39 H 8.487082 7.160294 6.441932 6.971356 6.483852 16 17 18 19 20 16 C 0.000000 17 C 1.384315 0.000000 18 C 8.442985 7.240082 0.000000 19 O 6.037986 4.967384 3.195086 0.000000 20 C 4.866416 3.825361 4.334750 3.764568 0.000000 21 N 5.594182 4.484497 3.212141 2.900319 1.166491 22 C 4.902529 3.966554 4.535980 1.394411 3.884783 23 H 4.580691 3.433367 5.890838 5.222851 2.535864 24 H 6.615791 5.447983 7.100546 6.728348 5.358472 25 H 8.250059 7.218054 8.330809 8.631697 6.479939 26 H 9.296289 8.228816 7.728725 8.829790 6.298275 27 H 8.977949 7.812070 5.589552 7.237139 4.917075 28 H 7.489363 6.199576 3.493882 4.797320 3.283123 29 H 3.867202 3.396898 7.634465 6.676026 3.421706 30 H 3.395483 3.869698 9.603305 8.110391 5.293032 31 H 2.148360 3.385211 10.161327 7.955289 6.194874 32 H 1.083534 2.141168 8.955687 6.283579 5.687813 33 H 2.155088 1.083092 6.811745 4.293384 4.013393 34 H 8.755158 7.650535 1.095373 3.471609 4.635403 35 H 9.107271 7.874331 1.094023 3.514758 5.276165 36 H 8.822008 7.590066 1.095776 4.087271 4.373915 37 H 4.096373 3.226996 4.854526 2.079642 3.183868 38 H 4.670271 3.654072 5.057759 2.071736 4.262758 39 H 5.318090 4.603251 5.179300 2.044855 4.818642 21 22 23 24 25 21 N 0.000000 22 C 3.381363 0.000000 23 H 3.332280 5.101445 0.000000 24 H 5.714939 6.741266 3.158067 0.000000 25 H 6.973079 8.789305 4.286599 2.476261 0.000000 26 H 6.689694 9.268685 4.837900 4.285808 2.475716 27 H 5.004331 7.933852 4.484643 4.954332 4.290901 28 H 2.994613 5.565965 3.411651 4.294495 4.961770 29 H 4.568303 6.249736 2.403065 5.091251 5.661461 30 H 6.404654 7.349327 4.716342 7.144323 7.779577 31 H 7.099125 6.862317 5.881486 8.060684 9.276956 32 H 6.286325 5.013555 5.532986 7.361844 9.142893 33 H 4.411666 3.215521 3.751274 5.372242 7.404230 34 H 3.502622 4.780703 6.535162 8.049520 9.230887 35 H 4.158638 4.897174 6.613402 7.427695 8.755205 36 H 3.382426 5.353495 5.745955 6.859832 7.791541 37 H 2.937752 1.101002 4.548756 6.629931 8.534748 38 H 3.899128 1.100519 4.908291 6.128664 8.338387 39 H 4.299403 1.096125 6.143291 7.778377 9.868430 26 27 28 29 30 26 H 0.000000 27 H 2.473283 0.000000 28 H 4.294115 2.485668 0.000000 29 H 6.078529 5.980543 5.431387 0.000000 30 H 8.391272 8.418699 7.821730 2.478424 0.000000 31 H 10.228459 10.108706 8.990645 4.285117 2.473878 32 H 10.280179 9.925449 8.299231 4.950690 4.289840 33 H 8.483062 7.955001 6.095782 4.279532 4.952602 34 H 8.502484 6.255568 4.317178 8.035142 9.859802 35 H 8.259473 6.203318 4.119272 8.505378 10.487093 36 H 6.935856 4.690008 2.884424 7.519350 9.638418 37 H 8.956718 7.673843 5.461215 5.367042 6.348490 38 H 9.090844 7.998492 5.645230 6.214506 7.335566 39 H 10.361124 8.980326 6.601137 7.113105 7.962591 31 32 33 34 35 31 H 0.000000 32 H 2.475601 0.000000 33 H 4.291242 2.485700 0.000000 34 H 10.377894 9.235498 7.268685 0.000000 35 H 10.929742 9.549550 7.327261 1.761354 0.000000 36 H 10.450994 9.437970 7.267235 1.760979 1.764124 37 H 5.942519 4.326665 2.715732 5.030529 5.419603 38 H 6.760972 4.736688 2.711918 5.490781 5.306462 39 H 7.199765 5.227631 3.838058 5.264601 5.451034 36 37 38 39 36 H 0.000000 37 H 5.544521 0.000000 38 H 5.805952 1.772949 0.000000 39 H 6.097770 1.775404 1.773086 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2814462 0.2169051 0.1455355 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2050.0884900434 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2050.0574927694 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.45677169 A.U. after 6 cycles Convg = 0.5678D-08 -V/T = 2.0027 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12371018D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256631 -0.000192330 0.000328040 2 16 0.002125887 -0.000951943 -0.001021542 3 7 -0.000319412 0.000943140 -0.001001155 4 6 -0.001199805 -0.002335272 -0.004682052 5 6 -0.000452776 -0.001278789 -0.002854688 6 13 -0.001213833 0.000808999 0.001005683 7 8 -0.000802097 0.000444283 -0.001788216 8 6 0.000216275 -0.000145337 -0.000003760 9 6 0.000241721 -0.000097540 0.000005313 10 6 0.000148537 0.000036945 0.000057131 11 6 -0.000163677 0.000006226 0.000225186 12 6 -0.000550541 -0.000050848 0.000458991 13 6 0.000288117 -0.000591644 -0.001663957 14 6 0.000448499 0.000296926 0.000189270 15 6 -0.000022215 0.000387599 0.000847503 16 6 -0.000766261 0.000386200 0.000321121 17 6 -0.001019846 -0.000381697 -0.001442901 18 6 0.000349340 0.000145802 -0.000971892 19 8 0.000670285 0.000604385 -0.001641500 20 6 0.001214036 0.001811739 0.014122199 21 7 0.000969553 0.000057769 -0.000327353 22 6 0.000084730 0.000048157 0.000172482 23 1 -0.000041694 -0.000055088 -0.000241030 24 1 0.000048550 -0.000008404 -0.000018946 25 1 0.000041649 -0.000008126 -0.000005104 26 1 0.000028395 0.000008456 0.000000461 27 1 -0.000020554 0.000000309 0.000022369 28 1 -0.000094308 -0.000007779 0.000060797 29 1 0.000062612 -0.000054201 -0.000190676 30 1 0.000079110 0.000071829 0.000084699 31 1 0.000006809 0.000062504 0.000165255 32 1 -0.000100944 0.000068642 0.000110379 33 1 -0.000128445 -0.000032906 -0.000149147 34 1 0.000101565 0.000025109 -0.000072176 35 1 -0.000004590 -0.000009406 -0.000124871 36 1 0.000037036 0.000002796 -0.000107148 37 1 0.000096070 -0.000049651 0.000041047 38 1 -0.000057584 0.000044483 -0.000007118 39 1 -0.000043565 -0.000011336 0.000097304 ------------------------------------------------------------------- Cartesian Forces: Max 0.014122199 RMS 0.001530631 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000026 Magnitude of corrector gradient = 0.0165322832 Magnitude of analytic gradient = 0.0165563073 Magnitude of difference = 0.0000465244 Angle between gradients (degrees)= 0.1380 Pt 57 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17239 NET REACTION COORDINATE UP TO THIS POINT = 2.75815 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.874569 -1.402617 -0.618938 2 16 0 1.143796 -0.014647 -1.495080 3 7 0 -0.495928 -0.042528 -1.132944 4 6 0 -0.988154 -0.795419 -0.214471 5 6 0 -2.427443 -0.796259 0.049094 6 13 0 1.284413 2.572269 0.439262 7 8 0 1.746283 1.206732 -0.788802 8 6 0 1.706810 -2.659121 -1.192160 9 6 0 2.242634 -3.766434 -0.551147 10 6 0 2.945474 -3.604319 0.638456 11 6 0 3.115420 -2.339991 1.190024 12 6 0 2.575843 -1.223471 0.563249 13 6 0 -2.957255 -1.683229 0.987002 14 6 0 -4.330663 -1.768513 1.158798 15 6 0 -5.173247 -0.959528 0.403872 16 6 0 -4.644107 -0.046603 -0.503507 17 6 0 -3.273816 0.039204 -0.679355 18 6 0 2.943699 3.247017 1.193129 19 8 0 0.147146 3.625032 -0.305303 20 6 0 -0.388936 0.544127 1.811421 21 7 0 0.309694 1.459239 1.619132 22 6 0 -1.162563 3.398598 -0.727097 23 1 0 -0.391210 -1.533356 0.324056 24 1 0 1.164410 -2.772523 -2.125426 25 1 0 2.118098 -4.751966 -0.983280 26 1 0 3.368507 -4.469864 1.134752 27 1 0 3.664974 -2.218930 2.115614 28 1 0 2.693932 -0.231834 0.980909 29 1 0 -2.289913 -2.298207 1.580929 30 1 0 -4.744915 -2.463986 1.879027 31 1 0 -6.247378 -1.034543 0.530384 32 1 0 -5.303268 0.592317 -1.079108 33 1 0 -2.841014 0.733865 -1.388758 34 1 0 2.729208 3.965160 1.991964 35 1 0 3.573968 3.759326 0.460198 36 1 0 3.544540 2.445299 1.636960 37 1 0 -1.737394 2.798079 -0.005186 38 1 0 -1.194237 2.869215 -1.691427 39 1 0 -1.681799 4.355282 -0.856203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796695 0.000000 3 N 2.780881 1.679469 0.000000 4 C 2.954229 2.606679 1.285583 0.000000 5 C 4.395594 3.968519 2.386645 1.463223 0.000000 6 Al 4.155453 3.233200 3.532507 4.115002 5.027632 7 O 2.618017 1.534140 2.589709 3.437383 4.704681 8 C 1.391233 2.720660 3.420836 3.419370 4.701384 9 C 2.393261 4.021736 4.658936 4.402076 5.567032 10 C 2.752339 4.547941 5.259986 4.908241 6.091041 11 C 2.385524 4.062550 4.869943 4.604088 5.865847 12 C 1.386163 2.783655 3.702361 3.672894 5.047746 13 C 5.099443 5.075778 3.639258 2.471660 1.395381 14 C 6.465225 6.331573 4.789186 3.742345 2.408105 15 C 7.135417 6.663622 5.007994 4.233708 2.773439 16 C 6.659222 5.872313 4.195664 3.743028 2.404361 17 C 5.346809 4.492617 2.815863 2.477290 1.394627 18 C 5.103501 4.593971 5.297428 5.812236 6.819535 19 O 5.325374 3.956784 3.814384 4.564815 5.128539 20 C 3.849664 3.687065 3.004146 2.501536 3.009642 21 N 3.955757 3.544909 3.237012 3.182764 3.878686 22 C 5.682213 4.190386 3.528522 4.228827 4.449632 23 H 2.457659 2.823469 2.087195 1.091286 2.182925 24 H 2.156495 2.829071 3.345836 3.492023 4.640643 25 H 3.377898 4.863476 5.388352 5.088628 6.113539 26 H 3.836051 5.631546 6.299016 5.856829 6.947450 27 H 3.368930 4.924664 5.709899 5.395116 6.588781 28 H 2.145134 2.929269 3.831372 3.912073 5.235966 29 H 4.794206 5.144593 3.958734 2.678882 2.149716 30 H 7.154293 7.215316 5.743633 4.613037 3.391260 31 H 8.211117 7.731245 6.068767 5.317089 3.857502 32 H 7.464105 6.488920 4.849376 4.614501 3.386939 33 H 5.233918 4.055895 2.483477 2.674088 2.140032 34 H 6.029946 5.523755 6.018979 6.430416 7.282645 35 H 5.540590 4.896092 5.792775 6.481808 7.545813 36 H 4.762808 4.650224 5.494272 5.871572 6.978080 37 H 5.573941 4.293305 3.298807 3.676736 3.660380 38 H 5.368087 3.717743 3.045946 3.956439 4.240980 39 H 6.771813 5.242941 4.563289 5.236667 5.283363 6 7 8 9 10 6 Al 0.000000 7 O 1.893714 0.000000 8 C 5.496125 3.887039 0.000000 9 C 6.486775 5.003521 1.387136 0.000000 10 C 6.399143 5.159586 2.403922 1.391194 0.000000 11 C 5.295897 4.285969 2.785826 2.414160 1.389832 12 C 4.011334 2.902085 2.428533 2.796349 2.410543 13 C 6.033326 5.799019 5.239715 5.809001 6.217257 14 C 7.133666 7.040916 6.539975 7.079819 7.522175 15 C 7.360449 7.348132 7.264373 7.986618 8.541871 16 C 6.549400 6.518383 6.901713 7.827299 8.459501 17 C 5.333402 5.155239 5.687755 6.703024 7.327445 18 C 1.943407 3.086198 6.488602 7.261025 6.873752 19 O 1.719320 2.939249 6.535261 7.686694 7.809278 20 C 2.965851 3.429193 4.865640 5.575646 5.450114 21 N 1.892354 2.815260 5.178434 5.979467 5.792122 22 C 2.833885 3.642729 6.719044 7.934986 8.232955 23 H 4.435892 3.649028 2.822755 3.562268 3.939695 24 H 5.929487 4.237878 1.085377 2.151460 3.391625 25 H 7.507534 5.973454 2.143080 1.083292 2.152133 26 H 7.376909 6.209300 3.384456 2.145847 1.083713 27 H 5.606497 4.883868 3.869049 3.395501 2.149180 28 H 3.184827 2.469694 3.404168 3.878693 3.399146 29 H 6.148231 5.847315 4.877917 5.219714 5.477541 30 H 7.986838 7.920046 7.148078 7.511854 7.872830 31 H 8.351363 8.406080 8.299128 8.984055 9.545887 32 H 7.044373 7.082228 7.728249 8.730297 9.412945 33 H 4.872426 4.650467 5.677474 6.840888 7.510851 34 H 2.537413 4.038283 7.420582 8.153632 7.692579 35 H 2.579071 3.378782 6.885711 7.709236 7.392566 36 H 2.561011 3.263755 6.118519 6.713300 6.160663 37 H 3.062653 3.909277 6.561439 7.696202 7.958281 38 H 3.282030 3.496461 6.263213 7.559375 8.029459 39 H 3.695372 4.655068 7.797268 9.025325 9.327427 11 12 13 14 15 11 C 0.000000 12 C 1.389462 0.000000 13 C 6.111460 5.568315 0.000000 14 C 7.468046 6.953530 1.386736 0.000000 15 C 8.439532 7.755222 2.402998 1.390796 0.000000 16 C 8.266676 7.392609 2.783097 2.413810 1.391675 17 C 7.069475 6.112032 2.417381 2.786319 2.403889 18 C 5.589647 4.529606 7.692273 8.835896 9.176206 19 O 6.828480 5.491897 6.283708 7.161333 7.058874 20 C 4.580915 3.670457 3.498149 4.616431 5.208819 21 N 4.742402 3.667050 4.576860 5.671261 6.114730 22 C 7.409986 6.083108 5.655441 6.347637 6.029754 23 H 3.700948 2.992766 2.654534 4.033780 4.817003 24 H 3.871141 3.408912 5.278437 6.479969 7.060467 25 H 3.396399 3.879635 6.249670 7.421322 8.334895 26 H 2.145569 3.390280 6.913931 8.159357 9.263811 27 H 1.083227 2.141723 6.739040 8.065270 9.090120 28 H 2.160024 1.082463 5.834595 7.192911 7.921806 29 H 5.419610 5.085894 1.084571 2.150217 3.389857 30 H 7.891449 7.540799 2.144998 1.083521 2.150103 31 H 9.476355 8.825305 3.384405 2.146488 1.084154 32 H 9.199005 8.250747 3.866612 3.395246 2.150433 33 H 7.181769 6.081434 3.391178 3.869236 3.394173 34 H 6.367668 5.383924 8.077755 9.132960 9.445813 35 H 6.159917 5.082827 8.517970 9.671000 9.939041 36 H 4.825235 3.943488 7.729200 8.944477 9.439976 37 H 7.167852 5.924526 4.749170 5.379002 5.108035 38 H 7.349267 6.003928 5.568389 6.282473 5.906105 39 H 8.486874 7.159947 6.441102 6.969761 6.482685 16 17 18 19 20 16 C 0.000000 17 C 1.384190 0.000000 18 C 8.444009 7.242496 0.000000 19 O 6.039560 4.970016 3.195137 0.000000 20 C 4.879993 3.844665 4.335245 3.776225 0.000000 21 N 5.595828 4.487882 3.211793 2.901815 1.167257 22 C 4.903116 3.968022 4.535596 1.394461 3.897509 23 H 4.580658 3.433540 5.893120 5.224450 2.555033 24 H 6.618167 5.449292 7.100249 6.728772 5.376971 25 H 8.252154 7.219447 8.330793 8.632404 6.491855 26 H 9.297909 8.230622 7.728785 8.830530 6.302092 27 H 8.978843 7.813950 5.589973 7.237944 4.915405 28 H 7.488966 6.200319 3.494256 4.797486 3.285718 29 H 3.867405 3.397122 7.634827 6.676966 3.427200 30 H 3.395640 3.869808 9.602124 8.110468 5.294135 31 H 2.148356 3.385036 10.161047 7.956126 6.201177 32 H 1.083526 2.141124 8.956727 6.285153 5.701591 33 H 2.154981 1.083108 6.815055 4.296722 4.036066 34 H 8.757134 7.654109 1.095387 3.472775 4.632374 35 H 9.107721 7.875915 1.094024 3.513850 5.279007 36 H 8.822987 7.592403 1.095786 4.087351 4.372313 37 H 4.097501 3.229008 4.852848 2.079762 3.193541 38 H 4.670626 3.654846 5.058252 2.071692 4.280711 39 H 5.317542 4.603730 5.179116 2.044944 4.828313 21 22 23 24 25 21 N 0.000000 22 C 3.381338 0.000000 23 H 3.335282 5.101380 0.000000 24 H 5.714898 6.741874 3.155226 0.000000 25 H 6.972944 8.789771 4.285465 2.476330 0.000000 26 H 6.689187 9.268753 4.838986 4.285763 2.475715 27 H 5.003331 7.933646 4.486905 4.954361 4.290948 28 H 2.991931 5.565059 3.412259 4.294630 4.961977 29 H 4.569224 6.249119 2.402041 5.088653 5.659211 30 H 6.403773 7.348130 4.715798 7.144996 7.780013 31 H 7.099261 6.862167 5.880994 8.062786 9.278556 32 H 6.287877 5.014435 5.533143 7.365310 9.145886 33 H 4.415940 3.218042 3.751741 5.374091 7.406183 34 H 3.503241 4.781231 6.538548 8.049712 9.231134 35 H 4.158006 4.896379 6.614654 7.426740 8.754729 36 H 3.381843 5.352977 5.748351 6.859026 7.791086 37 H 2.936234 1.101003 4.547740 6.629291 8.533737 38 H 3.899954 1.100537 4.908121 6.130316 8.339990 39 H 4.298882 1.096137 6.142856 7.779295 9.869009 26 27 28 29 30 26 H 0.000000 27 H 2.473193 0.000000 28 H 4.294137 2.485765 0.000000 29 H 6.077243 5.979368 5.428501 0.000000 30 H 8.390776 8.416784 7.818284 2.478584 0.000000 31 H 10.228976 10.107939 8.988567 4.285093 2.473770 32 H 10.282341 9.926667 8.299283 4.950882 4.289908 33 H 8.485579 7.957857 6.097829 4.279744 4.952727 34 H 8.502538 6.255711 4.317203 8.036809 9.859472 35 H 8.259346 6.203888 4.120068 8.504989 10.485538 36 H 6.935609 4.690272 2.884611 7.519629 9.637154 37 H 8.955037 7.671620 5.457968 5.365927 6.347028 38 H 9.092195 7.999670 5.645861 6.213780 7.334745 39 H 10.361114 8.979974 6.600275 7.111844 7.960312 31 32 33 34 35 31 H 0.000000 32 H 2.475577 0.000000 33 H 4.291117 2.485682 0.000000 34 H 10.378456 9.237328 7.273096 0.000000 35 H 10.929087 9.550117 7.329669 1.761333 0.000000 36 H 10.450620 9.438976 7.270438 1.760900 1.764172 37 H 5.942708 4.328296 2.719049 5.030033 5.417670 38 H 6.760917 4.737440 2.713522 5.491984 5.306371 39 H 7.198427 5.227297 3.839539 5.265096 5.450795 36 37 38 39 36 H 0.000000 37 H 5.542556 0.000000 38 H 5.806365 1.772988 0.000000 39 H 6.097418 1.775444 1.773051 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2812074 0.2167777 0.1455081 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2049.4020656608 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2049.3710777190 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.45756858 A.U. after 11 cycles Convg = 0.3840D-08 -V/T = 2.0027 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12275802D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000242054 -0.000170267 0.000317038 2 16 0.001899981 -0.000846233 -0.001032121 3 7 -0.000191965 0.000876710 -0.001074756 4 6 -0.001051435 -0.001984248 -0.004195792 5 6 -0.000466003 -0.001198373 -0.002777078 6 13 -0.001165987 0.000684831 0.000811582 7 8 -0.000713555 0.000479974 -0.001697596 8 6 0.000223436 -0.000129899 0.000009493 9 6 0.000257185 -0.000087005 0.000011171 10 6 0.000154637 0.000031785 0.000068465 11 6 -0.000184226 0.000000852 0.000247435 12 6 -0.000560444 -0.000054392 0.000472688 13 6 0.000294739 -0.000584439 -0.001703788 14 6 0.000457060 0.000288737 0.000162312 15 6 -0.000025127 0.000424838 0.000891373 16 6 -0.000751933 0.000357967 0.000312548 17 6 -0.000999975 -0.000406022 -0.001461638 18 6 0.000307475 0.000128540 -0.000961197 19 8 0.000644627 0.000570327 -0.001574979 20 6 0.001974354 0.002659310 0.013404338 21 7 0.000060399 -0.001139809 -0.000056582 22 6 0.000077287 0.000056480 0.000165052 23 1 -0.000054565 -0.000054450 -0.000230450 24 1 0.000049047 -0.000007148 -0.000017316 25 1 0.000043879 -0.000006970 -0.000005648 26 1 0.000029799 0.000008037 0.000000736 27 1 -0.000022909 -0.000000293 0.000025267 28 1 -0.000092178 -0.000009962 0.000062717 29 1 0.000061651 -0.000063011 -0.000197485 30 1 0.000083345 0.000069880 0.000080463 31 1 0.000009506 0.000071203 0.000175335 32 1 -0.000098677 0.000065711 0.000110327 33 1 -0.000129876 -0.000036317 -0.000153051 34 1 0.000104603 0.000026383 -0.000075123 35 1 -0.000016063 -0.000014141 -0.000133492 36 1 0.000038559 0.000003823 -0.000110898 37 1 0.000093309 -0.000046835 0.000037133 38 1 -0.000057067 0.000045746 -0.000004835 39 1 -0.000040838 -0.000011318 0.000098349 ------------------------------------------------------------------- Cartesian Forces: Max 0.013404338 RMS 0.001466889 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.874570 -1.402609 -0.618934 2 16 0 1.143769 -0.014633 -1.495095 3 7 0 -0.495876 -0.042539 -1.132995 4 6 0 -0.988107 -0.795270 -0.214336 5 6 0 -2.427453 -0.796243 0.049050 6 13 0 1.284406 2.572239 0.439228 7 8 0 1.746302 1.206757 -0.788797 8 6 0 1.706823 -2.659116 -1.192152 9 6 0 2.242653 -3.766430 -0.551142 10 6 0 2.945484 -3.604320 0.638466 11 6 0 3.115401 -2.339994 1.190046 12 6 0 2.575817 -1.223475 0.563274 13 6 0 -2.957242 -1.683247 0.986921 14 6 0 -4.330641 -1.768508 1.158789 15 6 0 -5.173248 -0.959490 0.403933 16 6 0 -4.644127 -0.046607 -0.503500 17 6 0 -3.273841 0.039177 -0.679418 18 6 0 2.943686 3.247010 1.193096 19 8 0 0.147151 3.625028 -0.305309 20 6 0 -0.388776 0.544235 1.811421 21 7 0 0.309546 1.459016 1.619238 22 6 0 -1.162567 3.398603 -0.727091 23 1 0 -0.391260 -1.533353 0.324051 24 1 0 1.164447 -2.772521 -2.125431 25 1 0 2.118141 -4.751961 -0.983288 26 1 0 3.368535 -4.469861 1.134754 27 1 0 3.664939 -2.218933 2.115647 28 1 0 2.693880 -0.231849 0.980963 29 1 0 -2.289879 -2.298287 1.580762 30 1 0 -4.744844 -2.463961 1.879062 31 1 0 -6.247368 -1.034435 0.530567 32 1 0 -5.303318 0.592341 -1.079039 33 1 0 -2.841098 0.733820 -1.388876 34 1 0 2.729299 3.965197 1.991908 35 1 0 3.573876 3.759278 0.460055 36 1 0 3.544583 2.445304 1.636864 37 1 0 -1.737357 2.798045 -0.005185 38 1 0 -1.194269 2.869262 -1.691436 39 1 0 -1.681819 4.355285 -0.856120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796721 0.000000 3 N 2.780839 1.679384 0.000000 4 C 2.954230 2.606651 1.285624 0.000000 5 C 4.395598 3.968491 2.386690 1.463246 0.000000 6 Al 4.155408 3.233155 3.532471 4.114800 5.027604 7 O 2.618032 1.534176 2.589705 3.437311 4.704702 8 C 1.391233 2.720679 3.420798 3.419458 4.701395 9 C 2.393269 4.021763 4.658912 4.402163 5.567057 10 C 2.752353 4.547979 5.259973 4.908275 6.091071 11 C 2.385532 4.062588 4.869922 4.604046 5.865856 12 C 1.386165 2.783693 3.702329 3.672818 5.047738 13 C 5.099406 5.075724 3.639270 2.471643 1.395369 14 C 6.465201 6.331536 4.789224 3.742352 2.408100 15 C 7.135429 6.663615 5.008069 4.233749 2.773443 16 C 6.659239 5.872310 4.195743 3.743073 2.404352 17 C 5.346826 4.492606 2.815937 2.477335 1.394621 18 C 5.103471 4.593951 5.297397 5.812047 6.819521 19 O 5.325360 3.956762 3.814392 4.564660 5.128527 20 C 3.849618 3.687014 3.004223 2.501433 3.009823 21 N 3.955706 3.544946 3.236998 3.182406 3.878511 22 C 5.682212 4.190369 3.528554 4.228703 4.449614 23 H 2.457702 2.823494 2.087212 1.091262 2.182896 24 H 2.156494 2.829081 3.345804 3.492175 4.640666 25 H 3.377905 4.863500 5.388335 5.088759 6.113579 26 H 3.836065 5.631585 6.299011 5.856875 6.947496 27 H 3.368938 4.924703 5.709882 5.395041 6.588786 28 H 2.145138 2.929316 3.831345 3.911932 5.235938 29 H 4.794115 5.144503 3.958702 2.678814 2.149698 30 H 7.154236 7.215255 5.743648 4.613016 3.391243 31 H 8.211138 7.731249 6.068851 5.317134 3.857505 32 H 7.464154 6.488948 4.849482 4.614566 3.386939 33 H 5.233991 4.055937 2.483601 2.674179 2.140053 34 H 6.029958 5.523779 6.019029 6.430293 7.282725 35 H 5.540482 4.895961 5.792625 6.481543 7.545704 36 H 4.762772 4.650200 5.494251 5.871417 6.978108 37 H 5.573885 4.293236 3.298810 3.676552 3.660339 38 H 5.368139 3.717771 3.046013 3.956403 4.240986 39 H 6.771816 5.242939 4.563329 5.236539 5.283327 6 7 8 9 10 6 Al 0.000000 7 O 1.893657 0.000000 8 C 5.496082 3.887059 0.000000 9 C 6.486741 5.003542 1.387138 0.000000 10 C 6.399122 5.159610 2.403925 1.391193 0.000000 11 C 5.295876 4.285988 2.785821 2.414156 1.389832 12 C 4.011307 2.902106 2.428525 2.796345 2.410545 13 C 6.033300 5.799019 5.239674 5.808976 6.217243 14 C 7.133625 7.040918 6.539960 7.079813 7.522163 15 C 7.360411 7.348156 7.264406 7.986655 8.541893 16 C 6.549396 6.518427 6.901739 7.827329 8.459527 17 C 5.333422 5.155293 5.687768 6.703045 7.327475 18 C 1.943410 3.086140 6.488572 7.261003 6.873743 19 O 1.719316 2.939231 6.535253 7.686691 7.809279 20 C 2.965679 3.429085 4.865639 5.575658 5.450103 21 N 1.892628 2.815410 5.178350 5.979360 5.792017 22 C 2.833876 3.642735 6.719051 7.934998 8.232968 23 H 4.435877 3.649082 2.822795 3.562316 3.939749 24 H 5.929446 4.237900 1.085376 2.151457 3.391623 25 H 7.507502 5.973476 2.143084 1.083293 2.152130 26 H 7.376891 6.209322 3.384461 2.145850 1.083714 27 H 5.606483 4.883883 3.869045 3.395499 2.149180 28 H 3.184809 2.469725 3.404164 3.878688 3.399142 29 H 6.148222 5.847298 4.877794 5.219607 5.477469 30 H 7.986757 7.920013 7.148038 7.511819 7.872778 31 H 8.351291 8.406094 8.299187 8.984116 9.545914 32 H 7.044376 7.082294 7.728314 8.730363 9.412997 33 H 4.872528 4.650591 5.677526 6.840948 7.510932 34 H 2.537491 4.038266 7.420594 8.153648 7.692602 35 H 2.578986 3.378613 6.885598 7.709148 7.392516 36 H 2.561024 3.263686 6.118480 6.713273 6.160655 37 H 3.062604 3.909236 6.561393 7.696161 7.958239 38 H 3.282040 3.496518 6.263273 7.559439 8.029524 39 H 3.695357 4.655080 7.797283 9.025339 9.327434 11 12 13 14 15 11 C 0.000000 12 C 1.389463 0.000000 13 C 6.111430 5.568268 0.000000 14 C 7.468006 6.953478 1.386734 0.000000 15 C 8.439518 7.755197 2.402994 1.390793 0.000000 16 C 8.266679 7.392605 2.783078 2.413798 1.391675 17 C 7.069496 6.112044 2.417368 2.786316 2.403899 18 C 5.589643 4.529596 7.692262 8.835861 9.176167 19 O 6.828476 5.491888 6.283701 7.161315 7.058858 20 C 4.580845 3.670352 3.498356 4.616602 5.208972 21 N 4.742310 3.666989 4.576631 5.671002 6.114505 22 C 7.409988 6.083105 5.655431 6.347620 6.029739 23 H 3.700985 2.992791 2.654455 4.033709 4.816960 24 H 3.871135 3.408906 5.278406 6.479979 7.060534 25 H 3.396395 3.879631 6.249659 7.421339 8.334961 26 H 2.145569 3.390282 6.913937 8.159363 9.263847 27 H 1.083229 2.141725 6.739011 8.065219 9.090088 28 H 2.160016 1.082463 5.834533 7.192833 7.921750 29 H 5.419543 5.085813 1.084571 2.150218 3.389855 30 H 7.891360 7.540701 2.144982 1.083518 2.150108 31 H 9.476331 8.825271 3.384397 2.146478 1.084153 32 H 9.199031 8.250767 3.866596 3.395230 2.150420 33 H 7.181855 6.081518 3.391182 3.869235 3.394170 34 H 6.367691 5.383945 8.077851 9.133028 9.445870 35 H 6.159887 5.082776 8.517874 9.670886 9.938919 36 H 4.825238 3.943481 7.729236 8.944491 9.439985 37 H 7.167795 5.924462 4.749145 5.378974 5.108013 38 H 7.349323 6.003979 5.568394 6.282478 5.906115 39 H 8.486864 7.159937 6.441069 6.969717 6.482642 16 17 18 19 20 16 C 0.000000 17 C 1.384192 0.000000 18 C 8.444007 7.242524 0.000000 19 O 6.039579 4.970057 3.195110 0.000000 20 C 4.880160 3.844862 4.335046 3.776115 0.000000 21 N 5.595694 4.487809 3.212042 2.902044 1.166796 22 C 4.903134 3.968060 4.535572 1.394464 3.897463 23 H 4.580625 3.433522 5.893129 5.224449 2.555121 24 H 6.618217 5.449312 7.100216 6.728771 5.377004 25 H 8.252201 7.219475 8.330769 8.632404 6.491897 26 H 9.297946 8.230663 7.728777 8.830533 6.302097 27 H 8.978836 7.813970 5.589977 7.237937 4.915308 28 H 7.488944 6.200324 3.494262 4.797481 3.285534 29 H 3.867388 3.397106 7.634841 6.676978 3.427437 30 H 3.395636 3.869802 9.602043 8.110417 5.294256 31 H 2.148367 3.385050 10.160964 7.956076 6.201281 32 H 1.083528 2.141136 8.956726 6.285177 5.701736 33 H 2.154964 1.083110 6.815162 4.296839 4.036301 34 H 8.757227 7.654234 1.095378 3.472810 4.632272 35 H 9.107622 7.875836 1.094033 3.513723 5.278760 36 H 8.823023 7.592465 1.095783 4.087338 4.372167 37 H 4.097520 3.229044 4.852795 2.079746 3.193492 38 H 4.670654 3.654885 5.058250 2.071699 4.280722 39 H 5.317543 4.603753 5.179078 2.044944 4.828233 21 22 23 24 25 21 N 0.000000 22 C 3.381476 0.000000 23 H 3.335103 5.101373 0.000000 24 H 5.714832 6.741893 3.155269 0.000000 25 H 6.972833 8.789789 4.285519 2.476329 0.000000 26 H 6.689075 9.268769 4.839047 4.285764 2.475716 27 H 5.003238 7.933643 4.486935 4.954357 4.290945 28 H 2.991901 5.565053 3.412262 4.294632 4.961973 29 H 4.569006 6.249126 2.401916 5.088529 5.659108 30 H 6.403445 7.348088 4.715695 7.144990 7.780010 31 H 7.098988 6.862123 5.880950 8.062894 9.278658 32 H 6.287771 5.014458 5.533132 7.365406 9.145971 33 H 4.416018 3.218151 3.751786 5.374135 7.406237 34 H 3.503573 4.781276 6.538629 8.049725 9.231151 35 H 4.158216 4.896253 6.614586 7.426607 8.754633 36 H 3.382091 5.352974 5.748395 6.858980 7.791056 37 H 2.936250 1.101001 4.547679 6.629262 8.533707 38 H 3.900105 1.100531 4.908159 6.130384 8.340059 39 H 4.298989 1.096134 6.142833 7.779331 9.869032 26 27 28 29 30 26 H 0.000000 27 H 2.473193 0.000000 28 H 4.294130 2.485752 0.000000 29 H 6.077196 5.979319 5.428423 0.000000 30 H 8.390742 8.416677 7.818153 2.478565 0.000000 31 H 10.229017 10.107885 8.988488 4.285085 2.473775 32 H 10.282403 9.926677 8.299282 4.950867 4.289899 33 H 8.485667 7.957948 6.097920 4.279750 4.952723 34 H 8.502560 6.255733 4.317228 8.036940 9.859493 35 H 8.259305 6.203893 4.120053 8.504922 10.485389 36 H 6.935605 4.690291 2.884623 7.519691 9.637123 37 H 8.955002 7.671558 5.457895 5.365921 6.346973 38 H 9.092264 7.999720 5.645911 6.213791 7.334733 39 H 10.361122 8.979953 6.600258 7.111831 7.960242 31 32 33 34 35 31 H 0.000000 32 H 2.475573 0.000000 33 H 4.291114 2.485667 0.000000 34 H 10.378458 9.237413 7.273294 0.000000 35 H 10.928929 9.550020 7.329654 1.761330 0.000000 36 H 10.450588 9.439012 7.270571 1.760914 1.764161 37 H 5.942654 4.328322 2.719167 5.030074 5.417529 38 H 6.760914 4.737476 2.713614 5.492038 5.306247 39 H 7.198348 5.227303 3.839631 5.265111 5.450676 36 37 38 39 36 H 0.000000 37 H 5.542531 0.000000 38 H 5.806379 1.772981 0.000000 39 H 6.097399 1.775435 1.773054 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2812090 0.2167778 0.1455090 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2049.4089210291 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2049.3779328972 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.45756935 A.U. after 7 cycles Convg = 0.6184D-08 -V/T = 2.0027 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12268906D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000242731 -0.000169294 0.000317355 2 16 0.001926751 -0.000845713 -0.001027949 3 7 -0.000221340 0.000875389 -0.001035569 4 6 -0.001074078 -0.001995650 -0.004253287 5 6 -0.000442077 -0.001185387 -0.002770563 6 13 -0.001187102 0.000659816 0.000847763 7 8 -0.000722474 0.000469043 -0.001696327 8 6 0.000224578 -0.000129646 0.000007571 9 6 0.000257851 -0.000086819 0.000010960 10 6 0.000154764 0.000033075 0.000068462 11 6 -0.000184589 0.000001174 0.000247513 12 6 -0.000560838 -0.000053780 0.000471615 13 6 0.000293969 -0.000587845 -0.001698050 14 6 0.000459891 0.000286068 0.000163520 15 6 -0.000021828 0.000425412 0.000893686 16 6 -0.000756207 0.000359439 0.000312072 17 6 -0.001004611 -0.000399430 -0.001463275 18 6 0.000308564 0.000126436 -0.000970812 19 8 0.000644888 0.000565467 -0.001570699 20 6 0.001363636 0.001855554 0.013560773 21 7 0.000698758 -0.000305405 -0.000272055 22 6 0.000074966 0.000055196 0.000170817 23 1 -0.000040195 -0.000048606 -0.000211619 24 1 0.000048257 -0.000007123 -0.000017490 25 1 0.000043132 -0.000006284 -0.000005766 26 1 0.000029118 0.000007960 0.000000625 27 1 -0.000023476 -0.000000209 0.000024509 28 1 -0.000091290 -0.000009223 0.000061652 29 1 0.000060520 -0.000059215 -0.000192879 30 1 0.000080295 0.000067253 0.000079716 31 1 0.000008042 0.000071143 0.000172589 32 1 -0.000095999 0.000063855 0.000107985 33 1 -0.000126280 -0.000035917 -0.000149131 34 1 0.000102280 0.000027537 -0.000071627 35 1 -0.000017838 -0.000015413 -0.000129883 36 1 0.000038906 0.000003019 -0.000108293 37 1 0.000090463 -0.000047577 0.000036701 38 1 -0.000055686 0.000045447 -0.000007467 39 1 -0.000040991 -0.000009745 0.000096857 ------------------------------------------------------------------- Cartesian Forces: Max 0.013560773 RMS 0.001462428 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000280 Magnitude of corrector gradient = 0.0157924047 Magnitude of analytic gradient = 0.0158185808 Magnitude of difference = 0.0001711745 Angle between gradients (degrees)= 0.6132 Pt 58 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17242 NET REACTION COORDINATE UP TO THIS POINT = 2.93057 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.874163 -1.402885 -0.618403 2 16 0 1.144982 -0.015150 -1.495746 3 7 0 -0.496202 -0.041291 -1.134462 4 6 0 -0.989883 -0.798541 -0.221391 5 6 0 -2.428174 -0.798202 0.044415 6 13 0 1.283514 2.572705 0.439847 7 8 0 1.745404 1.207344 -0.790935 8 6 0 1.707205 -2.659325 -1.192140 9 6 0 2.243094 -3.766568 -0.551129 10 6 0 2.945745 -3.604265 0.638581 11 6 0 3.115077 -2.339994 1.190470 12 6 0 2.574869 -1.223565 0.564070 13 6 0 -2.956742 -1.684239 0.984056 14 6 0 -4.329865 -1.768037 1.159049 15 6 0 -5.173281 -0.958752 0.405453 16 6 0 -4.645392 -0.046009 -0.502984 17 6 0 -3.275522 0.038501 -0.681886 18 6 0 2.944181 3.247208 1.191465 19 8 0 0.147955 3.625729 -0.307274 20 6 0 -0.386569 0.547191 1.834241 21 7 0 0.310605 1.458614 1.618745 22 6 0 -1.162443 3.398704 -0.726811 23 1 0 -0.392076 -1.533982 0.319899 24 1 0 1.165414 -2.772665 -2.125774 25 1 0 2.119014 -4.752089 -0.983411 26 1 0 3.369122 -4.469703 1.134770 27 1 0 3.664456 -2.218935 2.116156 28 1 0 2.692055 -0.232018 0.982198 29 1 0 -2.288646 -2.299429 1.576865 30 1 0 -4.743204 -2.462643 1.880620 31 1 0 -6.247222 -1.032998 0.534069 32 1 0 -5.305305 0.593619 -1.076921 33 1 0 -2.843649 0.733135 -1.391906 34 1 0 2.731305 3.965711 1.990412 35 1 0 3.573566 3.759016 0.457407 36 1 0 3.545348 2.445384 1.634676 37 1 0 -1.735560 2.797117 -0.004430 38 1 0 -1.195390 2.870173 -1.691577 39 1 0 -1.682629 4.355108 -0.854213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796453 0.000000 3 N 2.781884 1.680682 0.000000 4 C 2.953914 2.606786 1.284853 0.000000 5 C 4.394891 3.968968 2.386458 1.462646 0.000000 6 Al 4.156209 3.234611 3.532537 4.119572 5.029515 7 O 2.619091 1.533543 2.588802 3.439440 4.705186 8 C 1.391291 2.720282 3.422342 3.417477 4.700447 9 C 2.393248 4.021355 4.660655 4.401142 5.566563 10 C 2.752158 4.547510 5.261697 4.909257 6.091472 11 C 2.385386 4.062258 4.871415 4.606531 5.866703 12 C 1.386141 2.783467 3.703277 3.674922 5.047912 13 C 5.097516 5.075373 3.638908 2.471052 1.395482 14 C 6.463949 6.332022 4.789449 3.741793 2.408198 15 C 7.135264 6.665237 5.008806 4.233133 2.773398 16 C 6.660257 5.874943 4.196971 3.742773 2.404474 17 C 5.347979 4.495120 2.817058 2.477265 1.394842 18 C 5.103324 4.593604 5.297206 5.817311 6.822262 19 O 5.325744 3.957591 3.813950 4.569050 5.131402 20 C 3.863827 3.708192 3.028453 2.529942 3.030134 21 N 3.954455 3.545169 3.237407 3.189376 3.882350 22 C 5.682252 4.191643 3.527553 4.231087 4.450942 23 H 2.456305 2.822404 2.086656 1.091440 2.182421 24 H 2.156569 2.828647 3.347248 3.488430 4.639191 25 H 3.377922 4.863108 5.390156 5.086891 6.112820 26 H 3.835869 5.631115 6.300870 5.858116 6.948197 27 H 3.368813 4.924455 5.711368 5.398566 6.590200 28 H 2.145181 2.929278 3.831658 3.914875 5.236101 29 H 4.790821 5.142827 3.957693 2.678278 2.149780 30 H 7.152464 7.215317 5.743752 4.612494 3.391368 31 H 8.211083 7.733100 6.069737 5.316512 3.857462 32 H 7.465991 6.492474 4.851175 4.614424 3.387100 33 H 5.236281 4.059543 2.485261 2.674432 2.140240 34 H 6.030126 5.524217 6.019776 6.437190 7.287112 35 H 5.539906 4.894604 5.791320 6.485149 7.547164 36 H 4.762184 4.649250 5.494161 5.876764 6.980884 37 H 5.571990 4.293063 3.296899 3.678568 3.661751 38 H 5.369625 3.720320 3.045630 3.957669 4.241509 39 H 6.772064 5.244626 4.562289 5.238365 5.283936 6 7 8 9 10 6 Al 0.000000 7 O 1.895357 0.000000 8 C 5.497003 3.887615 0.000000 9 C 6.487620 5.004498 1.387105 0.000000 10 C 6.399802 5.160999 2.403837 1.391212 0.000000 11 C 5.296478 4.287841 2.785841 2.414257 1.389833 12 C 4.011820 2.904026 2.428687 2.796535 2.410567 13 C 6.033035 5.798449 5.238227 5.807855 6.216526 14 C 7.132274 7.040186 6.539778 7.079734 7.521777 15 C 7.359523 7.347892 7.265351 7.987584 8.542345 16 C 6.549697 6.518902 6.903611 7.829184 8.461071 17 C 5.335288 5.156334 5.689129 6.704534 7.329225 18 C 1.943629 3.086749 6.488360 7.260937 6.873745 19 O 1.719461 2.938428 6.535759 7.687336 7.809935 20 C 2.972578 3.445672 4.881046 5.586916 5.456052 21 N 1.891443 2.815732 5.177740 5.978745 5.791151 22 C 2.833033 3.641669 6.719459 7.935344 8.233048 23 H 4.436989 3.649333 2.821283 3.561917 3.940644 24 H 5.930375 4.237765 1.085383 2.151452 3.391577 25 H 7.508418 5.974234 2.143086 1.083289 2.152172 26 H 7.377546 6.210769 3.384368 2.145831 1.083713 27 H 5.607023 4.886033 3.869056 3.395563 2.149166 28 H 3.185059 2.472227 3.404335 3.878879 3.399189 29 H 6.147425 5.846152 4.874806 5.217042 5.475565 30 H 7.984478 7.918840 7.147608 7.511457 7.871841 31 H 8.349968 8.405762 8.300460 8.985295 9.546359 32 H 7.044850 7.083145 7.731120 8.733042 9.415148 33 H 4.875738 4.652467 5.679697 6.843186 7.513521 34 H 2.537876 4.039366 7.420817 8.153890 7.692722 35 H 2.579143 3.378101 6.884723 7.708548 7.392218 36 H 2.561195 3.264373 6.117819 6.712820 6.160356 37 H 3.059829 3.906799 6.560186 7.694838 7.956493 38 H 3.282746 3.496345 6.264969 7.561093 8.031001 39 H 3.694531 4.654443 7.797913 9.025785 9.327481 11 12 13 14 15 11 C 0.000000 12 C 1.389466 0.000000 13 C 6.110614 5.566626 0.000000 14 C 7.466947 6.951677 1.386764 0.000000 15 C 8.439251 7.754296 2.402948 1.390754 0.000000 16 C 8.267711 7.393066 2.783277 2.413979 1.391771 17 C 7.071260 6.113289 2.417606 2.786442 2.403811 18 C 5.589815 4.529661 7.693053 8.835467 9.176115 19 O 6.829122 5.492250 6.285096 7.161961 7.059815 20 C 4.583863 3.676823 3.508259 4.622310 5.217462 21 N 4.741087 3.665149 4.577762 5.670675 6.114633 22 C 7.409845 6.082701 5.655341 6.346987 6.029615 23 H 3.702387 2.993115 2.653525 4.033007 4.816444 24 H 3.871158 3.409037 5.277109 6.480542 7.062325 25 H 3.396484 3.879818 6.248674 7.421775 8.336421 26 H 2.145530 3.390272 6.913615 8.159289 9.264519 27 H 1.083220 2.141712 6.738531 8.064027 9.089563 28 H 2.160067 1.082465 5.832483 7.190132 7.919866 29 H 5.417672 5.083013 1.084543 2.150238 3.389799 30 H 7.889482 7.538091 2.145037 1.083509 2.150063 31 H 9.475851 8.824200 3.384356 2.146424 1.084160 32 H 9.200543 8.251797 3.866784 3.395359 2.150516 33 H 7.184651 6.083984 3.391413 3.869376 3.394137 34 H 6.367818 5.384005 8.080134 9.133847 9.446952 35 H 6.159993 5.082803 8.517705 9.669790 9.938177 36 H 4.825173 3.943249 7.730088 8.944167 9.440001 37 H 7.165639 5.921898 4.748783 5.378171 5.108079 38 H 7.350657 6.005122 5.568127 6.282037 5.906082 39 H 8.486643 7.159568 6.440211 6.968069 6.481398 16 17 18 19 20 16 C 0.000000 17 C 1.384085 0.000000 18 C 8.445001 7.244995 0.000000 19 O 6.041203 4.972799 3.195055 0.000000 20 C 4.894087 3.864675 4.335567 3.788033 0.000000 21 N 5.597100 4.491095 3.212065 2.903859 1.167553 22 C 4.903782 3.969645 4.535096 1.394523 3.910511 23 H 4.580601 3.433736 5.894914 5.225666 2.573818 24 H 6.620692 5.450631 7.099786 6.729161 5.395536 25 H 8.254404 7.220921 8.330650 8.633080 6.503805 26 H 9.299664 8.232584 7.728809 8.831275 6.305846 27 H 8.979704 7.815904 5.590399 7.238708 4.913423 28 H 7.488558 6.201156 3.494620 4.797644 3.288019 29 H 3.867548 3.397322 7.635194 6.677911 3.433277 30 H 3.395771 3.869916 9.600688 8.110399 5.295424 31 H 2.148368 3.384916 10.160424 7.956750 6.207632 32 H 1.083519 2.141081 8.957741 6.286818 5.715854 33 H 2.154884 1.083125 6.818603 4.300375 4.059538 34 H 8.759371 7.658076 1.095390 3.473996 4.629450 35 H 9.107790 7.877197 1.094035 3.512452 5.281492 36 H 8.824106 7.594986 1.095792 4.087379 4.370690 37 H 4.098663 3.231159 4.851054 2.079890 3.203538 38 H 4.671122 3.655788 5.058669 2.071650 4.299049 39 H 5.317063 4.604357 5.178766 2.045036 4.838160 21 22 23 24 25 21 N 0.000000 22 C 3.381635 0.000000 23 H 3.337123 5.101025 0.000000 24 H 5.714529 6.742538 3.153003 0.000000 25 H 6.972402 8.790292 4.284904 2.476381 0.000000 26 H 6.688325 9.268894 4.840359 4.285722 2.475723 27 H 5.002009 7.933428 4.489003 4.954372 4.290988 28 H 2.989102 5.564172 3.412567 4.294766 4.962161 29 H 4.569545 6.248518 2.400594 5.085667 5.656679 30 H 6.402016 7.346831 4.714931 7.145563 7.780377 31 H 7.098573 6.861834 5.880441 8.065257 9.280532 32 H 6.289140 5.015414 5.533319 7.369000 9.149090 33 H 4.420369 3.220880 3.752374 5.376037 7.408277 34 H 3.504777 4.781848 6.541616 8.049889 9.231390 35 H 4.157821 4.895098 6.615213 7.425286 8.753890 36 H 3.381942 5.352452 5.750417 6.858069 7.790535 37 H 2.934805 1.101002 4.546268 6.628591 8.532682 38 H 3.901122 1.100547 4.907945 6.132173 8.341801 39 H 4.298626 1.096145 6.142105 7.780319 9.869662 26 27 28 29 30 26 H 0.000000 27 H 2.473115 0.000000 28 H 4.294144 2.485813 0.000000 29 H 6.075843 5.978021 5.425422 0.000000 30 H 8.390138 8.414488 7.814469 2.478661 0.000000 31 H 10.229655 10.106968 8.986270 4.285043 2.473693 32 H 10.284673 9.927881 8.299362 4.951014 4.289959 33 H 8.488353 7.960945 6.100157 4.279962 4.952851 34 H 8.502655 6.255911 4.317286 8.038838 9.859212 35 H 8.259081 6.204483 4.120778 8.504321 10.483474 36 H 6.935372 4.690616 2.884842 7.520111 9.635834 37 H 8.953336 7.669279 5.454619 5.364809 6.345424 38 H 9.093777 8.000997 5.646670 6.213107 7.333927 39 H 10.361155 8.979558 6.599393 7.110574 7.957899 31 32 33 34 35 31 H 0.000000 32 H 2.475556 0.000000 33 H 4.291027 2.485645 0.000000 34 H 10.378919 9.239407 7.278032 0.000000 35 H 10.927815 9.550301 7.331887 1.761314 0.000000 36 H 10.450115 9.440119 7.274014 1.760854 1.764196 37 H 5.942630 4.329979 2.722678 5.029701 5.415290 38 H 6.760861 4.738343 2.715418 5.493285 5.305763 39 H 7.196841 5.227062 3.841325 5.265580 5.450070 36 37 38 39 36 H 0.000000 37 H 5.540612 0.000000 38 H 5.806807 1.773016 0.000000 39 H 6.096996 1.775464 1.773024 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2809754 0.2166503 0.1454847 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2048.7334233813 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2048.7024447748 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.45833292 A.U. after 10 cycles Convg = 0.9587D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12226645D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230391 -0.000145403 0.000307126 2 16 0.001742706 -0.000737789 -0.001015687 3 7 -0.000132331 0.000815845 -0.001097592 4 6 -0.000935725 -0.001723853 -0.003805992 5 6 -0.000450333 -0.001099157 -0.002671691 6 13 -0.001150496 0.000518535 0.000685187 7 8 -0.000639768 0.000480203 -0.001614896 8 6 0.000230060 -0.000113113 0.000017736 9 6 0.000271331 -0.000073018 0.000014476 10 6 0.000157066 0.000030131 0.000079215 11 6 -0.000205614 -0.000002593 0.000267974 12 6 -0.000564450 -0.000054055 0.000478205 13 6 0.000296088 -0.000570244 -0.001705159 14 6 0.000465539 0.000273212 0.000133984 15 6 -0.000018469 0.000458173 0.000921676 16 6 -0.000731909 0.000332684 0.000296159 17 6 -0.000977514 -0.000410497 -0.001462480 18 6 0.000261494 0.000103497 -0.000956813 19 8 0.000608274 0.000520167 -0.001491070 20 6 0.002121679 0.002749130 0.012783810 21 7 -0.000184106 -0.001460190 0.000012024 22 6 0.000067090 0.000063735 0.000158913 23 1 -0.000050968 -0.000047534 -0.000215554 24 1 0.000049264 -0.000006079 -0.000016067 25 1 0.000045557 -0.000005450 -0.000006297 26 1 0.000030240 0.000008010 0.000001281 27 1 -0.000026281 -0.000000301 0.000027592 28 1 -0.000090545 -0.000010935 0.000063747 29 1 0.000060865 -0.000065963 -0.000200024 30 1 0.000085530 0.000064986 0.000075388 31 1 0.000011803 0.000077987 0.000181791 32 1 -0.000096141 0.000061410 0.000107224 33 1 -0.000130396 -0.000038311 -0.000154658 34 1 0.000102101 0.000026622 -0.000077038 35 1 -0.000025820 -0.000017943 -0.000136720 36 1 0.000039278 0.000004435 -0.000111988 37 1 0.000089507 -0.000043989 0.000033867 38 1 -0.000055886 0.000047068 -0.000004826 39 1 -0.000038329 -0.000009413 0.000097176 ------------------------------------------------------------------- Cartesian Forces: Max 0.012783810 RMS 0.001402845 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.874163 -1.402876 -0.618395 2 16 0 1.144955 -0.015136 -1.495759 3 7 0 -0.496152 -0.041301 -1.134529 4 6 0 -0.989836 -0.798418 -0.221273 5 6 0 -2.428189 -0.798187 0.044364 6 13 0 1.283503 2.572670 0.439816 7 8 0 1.745423 1.207368 -0.790930 8 6 0 1.707221 -2.659321 -1.192130 9 6 0 2.243116 -3.766565 -0.551120 10 6 0 2.945755 -3.604265 0.638596 11 6 0 3.115056 -2.339996 1.190498 12 6 0 2.574839 -1.223569 0.564099 13 6 0 -2.956727 -1.684256 0.983972 14 6 0 -4.329838 -1.768030 1.159042 15 6 0 -5.173279 -0.958712 0.405519 16 6 0 -4.645415 -0.046013 -0.502976 17 6 0 -3.275554 0.038476 -0.681955 18 6 0 2.944168 3.247200 1.191423 19 8 0 0.147959 3.625721 -0.307282 20 6 0 -0.386376 0.547354 1.834191 21 7 0 0.310447 1.458386 1.618925 22 6 0 -1.162448 3.398708 -0.726803 23 1 0 -0.392136 -1.534099 0.319740 24 1 0 1.165472 -2.772665 -2.125786 25 1 0 2.119075 -4.752085 -0.983418 26 1 0 3.369159 -4.469694 1.134777 27 1 0 3.664408 -2.218935 2.116202 28 1 0 2.691962 -0.232038 0.982281 29 1 0 -2.288592 -2.299544 1.576634 30 1 0 -4.743109 -2.462592 1.880689 31 1 0 -6.247204 -1.032861 0.534309 32 1 0 -5.305376 0.593665 -1.076810 33 1 0 -2.843777 0.733065 -1.392078 34 1 0 2.731433 3.965763 1.990337 35 1 0 3.573450 3.758952 0.457222 36 1 0 3.545408 2.445387 1.634542 37 1 0 -1.735490 2.797055 -0.004425 38 1 0 -1.195441 2.870245 -1.691596 39 1 0 -1.682667 4.355107 -0.854082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796477 0.000000 3 N 2.781847 1.680596 0.000000 4 C 2.953907 2.606756 1.284908 0.000000 5 C 4.394898 3.968943 2.386511 1.462676 0.000000 6 Al 4.156158 3.234561 3.532503 4.119386 5.029485 7 O 2.619105 1.533578 2.588802 3.439379 4.705211 8 C 1.391293 2.720303 3.422309 3.417549 4.700463 9 C 2.393257 4.021382 4.660638 4.401213 5.566593 10 C 2.752173 4.547549 5.261693 4.909280 6.091508 11 C 2.385395 4.062296 4.871404 4.606485 5.866717 12 C 1.386143 2.783503 3.703253 3.674844 5.047907 13 C 5.097475 5.075315 3.638925 2.471029 1.395469 14 C 6.463919 6.331980 4.789490 3.741795 2.408189 15 C 7.135273 6.665229 5.008883 4.233173 2.773395 16 C 6.660277 5.874944 4.197055 3.742824 2.404462 17 C 5.348001 4.495114 2.817137 2.477322 1.394837 18 C 5.103289 4.593577 5.297178 5.817141 6.822252 19 O 5.325726 3.957565 3.813958 4.568915 5.131389 20 C 3.863756 3.708090 3.028509 2.529861 3.030340 21 N 3.954444 3.545268 3.237464 3.189080 3.882202 22 C 5.682250 4.191626 3.527585 4.230984 4.450924 23 H 2.456303 2.822398 2.086663 1.091406 2.182410 24 H 2.156570 2.828661 3.347228 3.488578 4.639237 25 H 3.377932 4.863136 5.390151 5.087010 6.112876 26 H 3.835884 5.631153 6.300877 5.858155 6.948253 27 H 3.368820 4.924493 5.711357 5.398485 6.590203 28 H 2.145186 2.929327 3.831623 3.914712 5.236044 29 H 4.790689 5.142700 3.957640 2.678174 2.149747 30 H 7.152392 7.215244 5.743765 4.612459 3.391341 31 H 8.211104 7.733107 6.069828 5.316557 3.857459 32 H 7.466062 6.492528 4.851303 4.614512 3.387106 33 H 5.236390 4.059622 2.485420 2.674569 2.140283 34 H 6.030147 5.524249 6.019855 6.437118 7.287230 35 H 5.539765 4.894432 5.791136 6.484872 7.547028 36 H 4.762134 4.649208 5.494141 5.876629 6.980924 37 H 5.571891 4.292954 3.296871 3.678376 3.661690 38 H 5.369710 3.720380 3.045723 3.957677 4.241535 39 H 6.772071 5.244637 4.562332 5.238252 5.283885 6 7 8 9 10 6 Al 0.000000 7 O 1.895298 0.000000 8 C 5.496954 3.887634 0.000000 9 C 6.487581 5.004519 1.387107 0.000000 10 C 6.399775 5.161022 2.403839 1.391211 0.000000 11 C 5.296451 4.287859 2.785836 2.414252 1.389833 12 C 4.011785 2.904046 2.428679 2.796530 2.410569 13 C 6.032999 5.798447 5.238185 5.807830 6.216512 14 C 7.132220 7.040184 6.539762 7.079726 7.521761 15 C 7.359475 7.347914 7.265386 7.987622 8.542365 16 C 6.549689 6.518949 6.903644 7.829220 8.461100 17 C 5.335308 5.156394 5.689150 6.704563 7.329263 18 C 1.943633 3.086685 6.488324 7.260911 6.873732 19 O 1.719457 2.938408 6.535748 7.687329 7.809933 20 C 2.972320 3.445497 4.881037 5.586934 5.456050 21 N 1.891762 2.815949 5.177694 5.978664 5.791056 22 C 2.833023 3.641676 6.719467 7.935355 8.233060 23 H 4.437086 3.649436 2.821200 3.561861 3.940656 24 H 5.930333 4.237788 1.085382 2.151448 3.391574 25 H 7.508382 5.974257 2.143093 1.083290 2.152166 26 H 7.377521 6.210789 3.384373 2.145836 1.083713 27 H 5.607000 4.886048 3.869053 3.395561 2.149167 28 H 3.185028 2.472266 3.404333 3.878874 3.399184 29 H 6.147413 5.846116 4.874630 5.216883 5.475455 30 H 7.984362 7.918789 7.147564 7.511417 7.871775 31 H 8.349870 8.405770 8.300532 8.985367 9.546386 32 H 7.044852 7.083229 7.731218 8.733137 9.415221 33 H 4.875902 4.652644 5.679775 6.843271 7.513638 34 H 2.537976 4.039357 7.420838 8.153916 7.692754 35 H 2.579035 3.377891 6.884577 7.708433 7.392149 36 H 2.561208 3.264285 6.117765 6.712781 6.160340 37 H 3.059742 3.906719 6.560102 7.694757 7.956408 38 H 3.282778 3.496433 6.265062 7.561190 8.031101 39 H 3.694512 4.654466 7.797936 9.025802 9.327485 11 12 13 14 15 11 C 0.000000 12 C 1.389467 0.000000 13 C 6.110582 5.566575 0.000000 14 C 7.466900 6.951616 1.386759 0.000000 15 C 8.439232 7.754266 2.402940 1.390750 0.000000 16 C 8.267716 7.393062 2.783257 2.413967 1.391770 17 C 7.071287 6.113306 2.417595 2.786440 2.403819 18 C 5.589809 4.529648 7.693039 8.835426 9.176072 19 O 6.829113 5.492237 6.285083 7.161936 7.059794 20 C 4.583793 3.676697 3.508512 4.622523 5.217641 21 N 4.741001 3.665108 4.577531 5.670406 6.114407 22 C 7.409845 6.082696 5.655326 6.346965 6.029596 23 H 3.702443 2.993173 2.653466 4.032946 4.816405 24 H 3.871153 3.409032 5.277098 6.480573 7.062415 25 H 3.396478 3.879814 6.248677 7.421806 8.336501 26 H 2.145528 3.390272 6.913628 8.159298 9.264560 27 H 1.083222 2.141713 6.738491 8.063959 9.089516 28 H 2.160058 1.082464 5.832378 7.190007 7.919768 29 H 5.417579 5.082905 1.084543 2.150250 3.389802 30 H 7.889370 7.537968 2.145011 1.083505 2.150076 31 H 9.475816 8.824154 3.384338 2.146405 1.084158 32 H 9.200583 8.251831 3.866768 3.395337 2.150494 33 H 7.184782 6.084114 3.391432 3.869376 3.394120 34 H 6.367849 5.384036 8.080263 9.133947 9.447040 35 H 6.159950 5.082732 8.517581 9.669646 9.938023 36 H 4.825170 3.943234 7.730133 8.944188 9.440016 37 H 7.165537 5.921788 4.748736 5.378131 5.108056 38 H 7.350745 6.005205 5.568148 6.282053 5.906099 39 H 8.486628 7.159555 6.440153 6.967998 6.481330 16 17 18 19 20 16 C 0.000000 17 C 1.384086 0.000000 18 C 8.444999 7.245025 0.000000 19 O 6.041223 4.972842 3.195023 0.000000 20 C 4.894266 3.864879 4.335302 3.787844 0.000000 21 N 5.596986 4.491057 3.212335 2.904137 1.166997 22 C 4.903801 3.969684 4.535068 1.394525 3.910396 23 H 4.580573 3.433727 5.895046 5.225763 2.574110 24 H 6.620768 5.450676 7.099747 6.729163 5.395570 25 H 8.254470 7.220967 8.330622 8.633081 6.503865 26 H 9.299710 8.232637 7.728796 8.831275 6.305870 27 H 8.979690 7.815923 5.590402 7.238694 4.913322 28 H 7.488504 6.201137 3.494630 4.797627 3.287760 29 H 3.867531 3.397301 7.635217 6.677925 3.433597 30 H 3.395771 3.869910 9.600575 8.110323 5.295570 31 H 2.148384 3.384932 10.160316 7.956681 6.207742 32 H 1.083522 2.141103 8.957739 6.286844 5.715997 33 H 2.154848 1.083126 6.818772 4.300550 4.059817 34 H 8.759500 7.658238 1.095378 3.474048 4.629324 35 H 9.107661 7.877088 1.094046 3.512293 5.281158 36 H 8.824152 7.595058 1.095787 4.087362 4.370506 37 H 4.098689 3.231192 4.850967 2.079854 3.203399 38 H 4.671157 3.655840 5.058681 2.071665 4.299021 39 H 5.317049 4.604370 5.178721 2.045040 4.837992 21 22 23 24 25 21 N 0.000000 22 C 3.381820 0.000000 23 H 3.337136 5.101100 0.000000 24 H 5.714519 6.742567 3.152901 0.000000 25 H 6.972322 8.790317 4.284837 2.476382 0.000000 26 H 6.688218 9.268910 4.840387 4.285722 2.475723 27 H 5.001903 7.933418 4.489078 4.954367 4.290984 28 H 2.989057 5.564149 3.412621 4.294769 4.962157 29 H 4.569336 6.248528 2.400466 5.085502 5.656532 30 H 6.401643 7.346768 4.714831 7.145581 7.780389 31 H 7.098273 6.861774 5.880400 8.065407 9.280665 32 H 6.289053 5.015438 5.533322 7.369152 9.149220 33 H 4.420561 3.221042 3.752452 5.376109 7.408358 34 H 3.505147 4.781915 6.541869 8.049914 9.231417 35 H 4.158046 4.894938 6.615222 7.425113 8.753765 36 H 3.382217 5.352447 5.750589 6.858005 7.790491 37 H 2.934817 1.100997 4.546270 6.628539 8.532620 38 H 3.901357 1.100539 4.908056 6.132280 8.341909 39 H 4.298750 1.096142 6.142156 7.780377 9.869697 26 27 28 29 30 26 H 0.000000 27 H 2.473112 0.000000 28 H 4.294134 2.485797 0.000000 29 H 6.075767 5.977946 5.425289 0.000000 30 H 8.390098 8.414343 7.814269 2.478646 0.000000 31 H 10.229703 10.106888 8.986138 4.285035 2.473696 32 H 10.284759 9.927893 8.299340 4.951000 4.289948 33 H 8.488479 7.961080 6.100279 4.279977 4.952848 34 H 8.502683 6.255939 4.317321 8.039022 9.859237 35 H 8.259021 6.204484 4.120765 8.504234 10.483274 36 H 6.935357 4.690635 2.884860 7.520192 9.635786 37 H 8.953260 7.669166 5.454477 5.364791 6.345338 38 H 9.093880 8.001075 5.646740 6.213133 7.333916 39 H 10.361159 8.979522 6.599356 7.110549 7.957783 31 32 33 34 35 31 H 0.000000 32 H 2.475547 0.000000 33 H 4.291011 2.485618 0.000000 34 H 10.378929 9.239520 7.278326 0.000000 35 H 10.927609 9.550175 7.331896 1.761308 0.000000 36 H 10.450070 9.440163 7.274212 1.760877 1.764178 37 H 5.942562 4.330014 2.722854 5.029746 5.415091 38 H 6.760858 4.738391 2.715559 5.493371 5.305614 39 H 7.196723 5.227052 3.841458 5.265604 5.449925 36 37 38 39 36 H 0.000000 37 H 5.540557 0.000000 38 H 5.806837 1.773008 0.000000 39 H 6.096971 1.775454 1.773030 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2809769 0.2166503 0.1454856 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2048.7405705875 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2048.7095917948 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.45833382 A.U. after 7 cycles Convg = 0.7065D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12217674D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000231209 -0.000145526 0.000307134 2 16 0.001769614 -0.000740599 -0.001017493 3 7 -0.000163671 0.000810380 -0.001042673 4 6 -0.000964037 -0.001726091 -0.003887201 5 6 -0.000420087 -0.001085808 -0.002667072 6 13 -0.001175374 0.000490392 0.000728692 7 8 -0.000650796 0.000470963 -0.001609029 8 6 0.000232921 -0.000112203 0.000015361 9 6 0.000273069 -0.000073051 0.000014155 10 6 0.000158081 0.000031761 0.000079133 11 6 -0.000206725 -0.000001881 0.000268231 12 6 -0.000567599 -0.000053752 0.000479151 13 6 0.000297886 -0.000576334 -0.001705125 14 6 0.000469148 0.000270918 0.000138593 15 6 -0.000015416 0.000460037 0.000930093 16 6 -0.000739841 0.000334692 0.000299088 17 6 -0.000983880 -0.000405133 -0.001467476 18 6 0.000264042 0.000100931 -0.000970950 19 8 0.000610561 0.000514404 -0.001487547 20 6 0.001387886 0.001782528 0.012999109 21 7 0.000582746 -0.000459581 -0.000274376 22 6 0.000063595 0.000061937 0.000169095 23 1 -0.000034271 -0.000040707 -0.000185404 24 1 0.000047611 -0.000005915 -0.000016087 25 1 0.000044121 -0.000004517 -0.000006467 26 1 0.000029095 0.000007575 0.000001105 27 1 -0.000026494 -0.000000239 0.000026722 28 1 -0.000087914 -0.000010051 0.000061585 29 1 0.000058045 -0.000060656 -0.000191498 30 1 0.000080705 0.000061277 0.000072814 31 1 0.000009598 0.000077433 0.000176461 32 1 -0.000091305 0.000058188 0.000102718 33 1 -0.000123237 -0.000037028 -0.000147608 34 1 0.000098977 0.000027544 -0.000072091 35 1 -0.000027770 -0.000019092 -0.000132652 36 1 0.000039402 0.000003591 -0.000107826 37 1 0.000083862 -0.000045316 0.000032234 38 1 -0.000053414 0.000046814 -0.000008054 39 1 -0.000037925 -0.000007884 0.000095154 ------------------------------------------------------------------- Cartesian Forces: Max 0.012999109 RMS 0.001396067 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001059 Magnitude of corrector gradient = 0.0150653350 Magnitude of analytic gradient = 0.0151007779 Magnitude of difference = 0.0002497757 Angle between gradients (degrees)= 0.9392 Pt 59 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17242 NET REACTION COORDINATE UP TO THIS POINT = 3.10299 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.873757 -1.403123 -0.617860 2 16 0 1.146122 -0.015609 -1.496433 3 7 0 -0.496408 -0.040101 -1.136068 4 6 0 -0.991504 -0.801390 -0.228020 5 6 0 -2.428902 -0.800064 0.039708 6 13 0 1.282582 2.573026 0.440372 7 8 0 1.744578 1.207980 -0.793051 8 6 0 1.707632 -2.659508 -1.192105 9 6 0 2.243602 -3.766683 -0.551104 10 6 0 2.946031 -3.604210 0.638732 11 6 0 3.114680 -2.340002 1.190974 12 6 0 2.573841 -1.223663 0.564939 13 6 0 -2.956199 -1.685270 0.980980 14 6 0 -4.329017 -1.767564 1.159270 15 6 0 -5.173301 -0.957884 0.407161 16 6 0 -4.646701 -0.045430 -0.502461 17 6 0 -3.277266 0.037760 -0.684528 18 6 0 2.944602 3.247359 1.189729 19 8 0 0.148751 3.626385 -0.309221 20 6 0 -0.384005 0.550371 1.857087 21 7 0 0.311364 1.457715 1.618375 22 6 0 -1.162338 3.398826 -0.726518 23 1 0 -0.392923 -1.534485 0.315932 24 1 0 1.166460 -2.772790 -2.126111 25 1 0 2.119999 -4.752184 -0.983562 26 1 0 3.369766 -4.469539 1.134803 27 1 0 3.663849 -2.218938 2.116775 28 1 0 2.690146 -0.232219 0.983557 29 1 0 -2.287361 -2.300741 1.572616 30 1 0 -4.741394 -2.461351 1.882159 31 1 0 -6.247035 -1.031260 0.538014 32 1 0 -5.307369 0.594885 -1.074738 33 1 0 -2.846361 0.732350 -1.395199 34 1 0 2.733429 3.966277 1.988756 35 1 0 3.572960 3.758630 0.454406 36 1 0 3.546200 2.445488 1.632282 37 1 0 -1.733768 2.796148 -0.003720 38 1 0 -1.196558 2.871210 -1.691747 39 1 0 -1.683441 4.354970 -0.852157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796257 0.000000 3 N 2.782814 1.681775 0.000000 4 C 2.953604 2.606869 1.284224 0.000000 5 C 4.394195 3.969369 2.386320 1.462119 0.000000 6 Al 4.156814 3.235871 3.532477 4.123700 5.031240 7 O 2.620160 1.532992 2.587930 3.441362 4.705705 8 C 1.391351 2.719947 3.423774 3.415757 4.699554 9 C 2.393253 4.021028 4.662323 4.400370 5.566164 10 C 2.752014 4.547160 5.263381 4.910320 6.091960 11 C 2.385269 4.062041 4.872846 4.608863 5.867548 12 C 1.386123 2.783348 3.704143 3.676790 5.048043 13 C 5.095525 5.074877 3.638550 2.470415 1.395573 14 C 6.462617 6.332397 4.789739 3.741265 2.408301 15 C 7.135120 6.666833 5.009712 4.232656 2.773384 16 C 6.661308 5.877556 4.198383 3.742627 2.404590 17 C 5.349170 4.497599 2.818354 2.477353 1.395059 18 C 5.103045 4.593142 5.296911 5.821968 6.824861 19 O 5.326054 3.958326 3.813532 4.572961 5.134150 20 C 3.878014 3.729306 3.052912 2.558122 3.050925 21 N 3.953000 3.545353 3.237731 3.195340 3.885719 22 C 5.682288 4.192866 3.526671 4.233143 4.452186 23 H 2.455007 2.821402 2.086192 1.091610 2.181946 24 H 2.156636 2.828243 3.348568 3.485108 4.637785 25 H 3.377956 4.862779 5.391899 5.085378 6.112188 26 H 3.835724 5.630763 6.302704 5.859461 6.949017 27 H 3.368711 4.924315 5.712798 5.401834 6.591587 28 H 2.145237 2.929382 3.831950 3.917450 5.236215 29 H 4.787359 5.140982 3.956637 2.677609 2.149854 30 H 7.150536 7.215219 5.743871 4.611941 3.391478 31 H 8.211065 7.734939 6.070803 5.316037 3.857447 32 H 7.467888 6.496005 4.853073 4.614457 3.387248 33 H 5.238704 4.063203 2.487189 2.674913 2.140449 34 H 6.030252 5.524627 6.020584 6.443592 7.291533 35 H 5.539019 4.892872 5.789621 6.487975 7.548245 36 H 4.761513 4.648250 5.494050 5.881641 6.983677 37 H 5.570034 4.292777 3.295084 3.680156 3.663036 38 H 5.371218 3.722905 3.045442 3.958855 4.242034 39 H 6.772310 5.246283 4.561392 5.239883 5.284459 6 7 8 9 10 6 Al 0.000000 7 O 1.896871 0.000000 8 C 5.497732 3.888197 0.000000 9 C 6.488335 5.005481 1.387077 0.000000 10 C 6.400364 5.162429 2.403760 1.391228 0.000000 11 C 5.296964 4.289721 2.785845 2.414339 1.389833 12 C 4.012195 2.905977 2.428822 2.796706 2.410597 13 C 6.032628 5.797878 5.236674 5.806676 6.215769 14 C 7.130749 7.039459 6.539546 7.079631 7.521340 15 C 7.358455 7.347689 7.266390 7.988622 8.542847 16 C 6.549934 6.519503 6.905545 7.831115 8.462672 17 C 5.337151 5.157529 5.690527 6.706084 7.331057 18 C 1.943855 3.087157 6.488012 7.260763 6.873689 19 O 1.719600 2.937590 6.536210 7.687936 7.810563 20 C 2.979216 3.462160 4.896513 5.598273 5.462058 21 N 1.890733 2.816282 5.176860 5.977835 5.790014 22 C 2.832174 3.640658 6.719889 7.935724 8.233172 23 H 4.437843 3.649639 2.819961 3.561702 3.941646 24 H 5.931110 4.237665 1.085388 2.151443 3.391533 25 H 7.509165 5.975014 2.143089 1.083286 2.152211 26 H 7.378096 6.212253 3.384288 2.145818 1.083712 27 H 5.607466 4.888196 3.869054 3.395615 2.149152 28 H 3.185230 2.474795 3.404492 3.879049 3.399221 29 H 6.146550 5.845001 4.871588 5.214288 5.473534 30 H 7.981979 7.917611 7.147048 7.510980 7.870752 31 H 8.348385 8.405462 8.301880 8.986636 9.546868 32 H 7.045286 7.084151 7.734022 8.735825 9.417378 33 H 4.879096 4.654624 5.681972 6.845547 7.516279 34 H 2.538425 4.040356 7.420995 8.154109 7.692857 35 H 2.579086 3.377121 6.883527 7.707696 7.391781 36 H 2.561422 3.264890 6.117064 6.712303 6.160048 37 H 3.057019 3.904383 6.558938 7.693494 7.954737 38 H 3.283440 3.496322 6.266801 7.562895 8.032636 39 H 3.693677 4.653853 7.798579 9.026270 9.327557 11 12 13 14 15 11 C 0.000000 12 C 1.389474 0.000000 13 C 6.109693 5.564846 0.000000 14 C 7.465743 6.949713 1.386791 0.000000 15 C 8.438913 7.753306 2.402894 1.390707 0.000000 16 C 8.268725 7.393497 2.783428 2.414129 1.391867 17 C 7.073064 6.114557 2.417816 2.786569 2.403756 18 C 5.589948 4.529664 7.693754 8.834926 9.175883 19 O 6.829721 5.492556 6.286415 7.162511 7.060664 20 C 4.586803 3.683164 3.518783 4.628487 5.226325 21 N 4.739610 3.663101 4.578383 5.669775 6.114222 22 C 7.409710 6.082293 5.655220 6.346309 6.029426 23 H 3.703759 2.993376 2.652435 4.032169 4.815892 24 H 3.871165 3.409145 5.275702 6.481086 7.064271 25 H 3.396560 3.879986 6.247654 7.422230 8.338049 26 H 2.145496 3.390274 6.913295 8.159200 9.265268 27 H 1.083213 2.141701 6.737942 8.062659 9.088909 28 H 2.160092 1.082463 5.830315 7.187267 7.917867 29 H 5.415648 5.080039 1.084519 2.150231 3.389720 30 H 7.887355 7.535224 2.145075 1.083496 2.150018 31 H 9.475277 8.823015 3.384309 2.146367 1.084163 32 H 9.202061 8.252826 3.866922 3.395457 2.150603 33 H 7.187604 6.086602 3.391634 3.869516 3.394119 34 H 6.367964 5.384069 8.082541 9.134722 9.448026 35 H 6.160021 5.082686 8.517232 9.668345 9.937043 36 H 4.825129 3.943015 7.731012 8.943858 9.439998 37 H 7.163433 5.919269 4.748376 5.377298 5.108030 38 H 7.352114 6.006373 5.567882 6.281625 5.906086 39 H 8.486401 7.159173 6.439317 6.966372 6.480079 16 17 18 19 20 16 C 0.000000 17 C 1.383988 0.000000 18 C 8.445937 7.247482 0.000000 19 O 6.042841 4.975608 3.194885 0.000000 20 C 4.908465 3.885040 4.335751 3.799814 0.000000 21 N 5.598196 4.494207 3.212554 2.906062 1.167817 22 C 4.904476 3.971328 4.534523 1.394587 3.923584 23 H 4.580577 3.433993 5.896492 5.226740 2.592656 24 H 6.623260 5.451977 7.099210 6.729507 5.414168 25 H 8.256708 7.222427 8.330417 8.633711 6.515859 26 H 9.301458 8.234607 7.728796 8.831995 6.309674 27 H 8.980522 7.817868 5.590807 7.239417 4.911377 28 H 7.488155 6.202048 3.494956 4.797790 3.290275 29 H 3.867668 3.397528 7.635539 6.678831 3.439844 30 H 3.395888 3.870027 9.599133 8.110252 5.296974 31 H 2.148375 3.384810 10.159601 7.957232 6.214228 32 H 1.083507 2.141022 8.958709 6.288502 5.730366 33 H 2.154796 1.083137 6.822198 4.304125 4.083342 34 H 8.761637 7.662124 1.095391 3.475167 4.626462 35 H 9.107650 7.878301 1.094043 3.510815 5.283750 36 H 8.825272 7.597660 1.095797 4.087372 4.369041 37 H 4.099815 3.233355 4.849233 2.080025 3.213717 38 H 4.671688 3.656811 5.059012 2.071600 4.317495 39 H 5.316645 4.605070 5.178309 2.045127 4.848042 21 22 23 24 25 21 N 0.000000 22 C 3.382045 0.000000 23 H 3.338509 5.100614 0.000000 24 H 5.713978 6.743219 3.150976 0.000000 25 H 6.971663 8.790835 4.284512 2.476420 0.000000 26 H 6.687302 9.269069 4.841789 4.285683 2.475737 27 H 5.000533 7.933200 4.490981 4.954371 4.291025 28 H 2.986214 5.563315 3.412760 4.294899 4.962328 29 H 4.569624 6.247940 2.399021 5.082548 5.654065 30 H 6.399924 7.345509 4.713953 7.146045 7.780681 31 H 7.097519 6.861403 5.879897 8.067862 9.282657 32 H 6.290270 5.016436 5.533531 7.372726 9.152337 33 H 4.424818 3.223843 3.753115 5.378008 7.410418 34 H 3.506632 4.782438 6.544525 8.050003 9.231605 35 H 4.157768 4.893576 6.615472 7.423595 8.752874 36 H 3.382314 5.351926 5.752360 6.857048 7.789940 37 H 2.933455 1.100995 4.544714 6.627891 8.531642 38 H 3.902397 1.100553 4.907825 6.134106 8.343693 39 H 4.298472 1.096150 6.141299 7.781379 9.870344 26 27 28 29 30 26 H 0.000000 27 H 2.473047 0.000000 28 H 4.294140 2.485826 0.000000 29 H 6.074410 5.976596 5.422301 0.000000 30 H 8.389415 8.412010 7.810525 2.478687 0.000000 31 H 10.230385 10.105873 8.983884 4.284973 2.473629 32 H 10.287038 9.929054 8.299454 4.951120 4.290006 33 H 8.491219 7.964101 6.102605 4.280193 4.952974 34 H 8.502773 6.256113 4.317369 8.040959 9.858942 35 H 8.258752 6.205082 4.121436 8.503513 10.481179 36 H 6.935143 4.690996 2.885098 7.520684 9.634506 37 H 8.951676 7.666932 5.451306 5.363728 6.343788 38 H 9.095455 8.002374 5.647565 6.212486 7.333134 39 H 10.361220 8.979105 6.598516 7.109341 7.955488 31 32 33 34 35 31 H 0.000000 32 H 2.475538 0.000000 33 H 4.290945 2.485589 0.000000 34 H 10.379247 9.241522 7.283097 0.000000 35 H 10.926222 9.550278 7.333969 1.761295 0.000000 36 H 10.449528 9.441312 7.277728 1.760815 1.764214 37 H 5.942399 4.331658 2.726415 5.029415 5.412727 38 H 6.760799 4.739316 2.717446 5.494550 5.304884 39 H 7.195167 5.226914 3.843261 5.265986 5.449081 36 37 38 39 36 H 0.000000 37 H 5.538730 0.000000 38 H 5.807251 1.773038 0.000000 39 H 6.096532 1.775473 1.772995 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2807478 0.2165235 0.1454640 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2048.0771219168 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2048.0461529934 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.45905376 A.U. after 10 cycles Convg = 0.9257D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12220863D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000220027 -0.000119909 0.000298894 2 16 0.001577745 -0.000642744 -0.001005217 3 7 -0.000079508 0.000732022 -0.001123791 4 6 -0.000743712 -0.001300893 -0.003181409 5 6 -0.000440847 -0.001015547 -0.002566663 6 13 -0.001127064 0.000353739 0.000556999 7 8 -0.000565201 0.000483437 -0.001518345 8 6 0.000235580 -0.000095602 0.000025940 9 6 0.000283623 -0.000057360 0.000015904 10 6 0.000156845 0.000030079 0.000090210 11 6 -0.000227494 -0.000004462 0.000286817 12 6 -0.000564686 -0.000054441 0.000479229 13 6 0.000295828 -0.000549147 -0.001691190 14 6 0.000466435 0.000259539 0.000107329 15 6 -0.000008126 0.000486426 0.000939336 16 6 -0.000704012 0.000307075 0.000280503 17 6 -0.000941089 -0.000414257 -0.001446884 18 6 0.000208616 0.000073617 -0.000943685 19 8 0.000569436 0.000462822 -0.001394665 20 6 0.002180685 0.002677287 0.011895451 21 7 -0.000395134 -0.001721046 0.000114624 22 6 0.000056345 0.000072531 0.000146796 23 1 -0.000055572 -0.000054648 -0.000231144 24 1 0.000049735 -0.000005059 -0.000015315 25 1 0.000047582 -0.000004186 -0.000006933 26 1 0.000030791 0.000007957 0.000002118 27 1 -0.000029226 -0.000000446 0.000030389 28 1 -0.000089987 -0.000009973 0.000064992 29 1 0.000061531 -0.000068799 -0.000204260 30 1 0.000087663 0.000060344 0.000071639 31 1 0.000012459 0.000082700 0.000187993 32 1 -0.000097005 0.000059022 0.000103885 33 1 -0.000130532 -0.000039985 -0.000158656 34 1 0.000098564 0.000026259 -0.000080118 35 1 -0.000033076 -0.000020106 -0.000141369 36 1 0.000039691 0.000005184 -0.000113689 37 1 0.000084856 -0.000042572 0.000032617 38 1 -0.000055519 0.000047818 -0.000004518 39 1 -0.000036194 -0.000006676 0.000096183 ------------------------------------------------------------------- Cartesian Forces: Max 0.011895451 RMS 0.001308459 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.873752 -1.403114 -0.617844 2 16 0 1.146098 -0.015600 -1.496452 3 7 0 -0.496357 -0.040106 -1.136163 4 6 0 -0.991421 -0.801179 -0.227807 5 6 0 -2.428928 -0.800066 0.039611 6 13 0 1.282562 2.572986 0.440341 7 8 0 1.744594 1.208014 -0.793057 8 6 0 1.707655 -2.659505 -1.192092 9 6 0 2.243632 -3.766680 -0.551092 10 6 0 2.946045 -3.604208 0.638754 11 6 0 3.114652 -2.340002 1.191012 12 6 0 2.573798 -1.223668 0.564980 13 6 0 -2.956179 -1.685293 0.980861 14 6 0 -4.328979 -1.767552 1.159265 15 6 0 -5.173298 -0.957833 0.407249 16 6 0 -4.646739 -0.045430 -0.502447 17 6 0 -3.277313 0.037726 -0.684628 18 6 0 2.944590 3.247349 1.189661 19 8 0 0.148763 3.626378 -0.309242 20 6 0 -0.383787 0.550515 1.857005 21 7 0 0.311184 1.457451 1.618645 22 6 0 -1.162344 3.398831 -0.726506 23 1 0 -0.393013 -1.534792 0.315489 24 1 0 1.166558 -2.772792 -2.126139 25 1 0 2.120097 -4.752181 -0.983572 26 1 0 3.369823 -4.469522 1.134814 27 1 0 3.663777 -2.218938 2.116842 28 1 0 2.689978 -0.232245 0.983687 29 1 0 -2.287261 -2.300911 1.572251 30 1 0 -4.741250 -2.461257 1.882289 31 1 0 -6.247007 -1.031067 0.538378 32 1 0 -5.307498 0.594971 -1.074546 33 1 0 -2.846569 0.732240 -1.395478 34 1 0 2.733625 3.966357 1.988637 35 1 0 3.572806 3.758540 0.454131 36 1 0 3.546294 2.445490 1.632071 37 1 0 -1.733640 2.796042 -0.003697 38 1 0 -1.196648 2.871319 -1.691778 39 1 0 -1.683510 4.354965 -0.851944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796282 0.000000 3 N 2.782779 1.681686 0.000000 4 C 2.953586 2.606834 1.284302 0.000000 5 C 4.394197 3.969344 2.386381 1.462170 0.000000 6 Al 4.156757 3.235825 3.532445 4.123398 5.031224 7 O 2.620185 1.533034 2.587931 3.441241 4.705742 8 C 1.391355 2.719966 3.423748 3.415879 4.699567 9 C 2.393264 4.021055 4.662317 4.400485 5.566197 10 C 2.752029 4.547199 5.263391 4.910350 6.092005 11 C 2.385278 4.062082 4.872848 4.608780 5.867572 12 C 1.386123 2.783389 3.704127 3.676655 5.048041 13 C 5.095460 5.074804 3.638565 2.470387 1.395555 14 C 6.462570 6.332349 4.789787 3.741276 2.408288 15 C 7.135124 6.666832 5.009802 4.232722 2.773376 16 C 6.661338 5.877576 4.198488 3.742718 2.404576 17 C 5.349201 4.497607 2.818450 2.477449 1.395054 18 C 5.102997 4.593105 5.296880 5.821682 6.824872 19 O 5.326031 3.958302 3.813540 4.572736 5.134159 20 C 3.877890 3.729171 3.052960 2.557878 3.051163 21 N 3.953016 3.545531 3.237864 3.194929 3.885607 22 C 5.682285 4.192859 3.526705 4.232966 4.452180 23 H 2.454928 2.821336 2.086159 1.091535 2.181945 24 H 2.156640 2.828256 3.348568 3.485368 4.637849 25 H 3.377972 4.862810 5.391917 5.085581 6.112262 26 H 3.835740 5.630803 6.302731 5.859516 6.949094 27 H 3.368719 4.924358 5.712799 5.401693 6.591596 28 H 2.145241 2.929435 3.831894 3.917155 5.236115 29 H 4.787127 5.140772 3.956524 2.677425 2.149789 30 H 7.150426 7.215123 5.743879 4.611896 3.391438 31 H 8.211090 7.734968 6.070921 5.316115 3.857442 32 H 7.468016 6.496130 4.853266 4.614620 3.387275 33 H 5.238882 4.063355 2.487420 2.675146 2.140529 34 H 6.030286 5.524679 6.020707 6.443446 7.291738 35 H 5.538825 4.892629 5.789372 6.487545 7.548081 36 H 4.761435 4.648178 5.494027 5.881400 6.983756 37 H 5.569862 4.292614 3.295009 3.679825 3.662962 38 H 5.371356 3.723025 3.045573 3.958860 4.242085 39 H 6.772326 5.246324 4.561444 5.239691 5.284398 6 7 8 9 10 6 Al 0.000000 7 O 1.896810 0.000000 8 C 5.497681 3.888226 0.000000 9 C 6.488293 5.005514 1.387079 0.000000 10 C 6.400333 5.162465 2.403762 1.391228 0.000000 11 C 5.296933 4.289756 2.785841 2.414335 1.389833 12 C 4.012156 2.906014 2.428814 2.796702 2.410598 13 C 6.032580 5.797868 5.236617 5.806641 6.215748 14 C 7.130675 7.039449 6.539527 7.079622 7.521318 15 C 7.358390 7.347710 7.266436 7.988672 8.542870 16 C 6.549928 6.519564 6.905601 7.831173 8.462719 17 C 5.337186 5.157604 5.690561 6.706129 7.331113 18 C 1.943858 3.087078 6.487965 7.260728 6.873670 19 O 1.719596 2.937556 6.536199 7.687930 7.810561 20 C 2.978933 3.461956 4.896464 5.598253 5.462019 21 N 1.891136 2.816591 5.176843 5.977763 5.789911 22 C 2.832158 3.640658 6.719903 7.935741 8.233186 23 H 4.438127 3.649825 2.819678 3.561486 3.941611 24 H 5.931072 4.237694 1.085387 2.151436 3.391528 25 H 7.509132 5.975050 2.143101 1.083288 2.152202 26 H 7.378067 6.212284 3.384296 2.145827 1.083712 27 H 5.607439 4.888228 3.869051 3.395614 2.149153 28 H 3.185178 2.474856 3.404492 3.879047 3.399219 29 H 6.146521 5.844919 4.871297 5.214024 5.473344 30 H 7.981800 7.917525 7.146992 7.510928 7.870656 31 H 8.348247 8.405468 8.301987 8.986739 9.546902 32 H 7.045304 7.084282 7.734197 8.735992 9.417509 33 H 4.879375 4.654895 5.682100 6.845686 7.516466 34 H 2.538561 4.040354 7.421031 8.154151 7.692904 35 H 2.578943 3.376835 6.883323 7.707536 7.391683 36 H 2.561437 3.264769 6.116982 6.712241 6.160018 37 H 3.056861 3.904232 6.558794 7.693350 7.954583 38 H 3.283506 3.496454 6.266951 7.563050 8.032791 39 H 3.693648 4.653887 7.798622 9.026299 9.327562 11 12 13 14 15 11 C 0.000000 12 C 1.389475 0.000000 13 C 6.109647 5.564773 0.000000 14 C 7.465678 6.949627 1.386786 0.000000 15 C 8.438885 7.753260 2.402883 1.390701 0.000000 16 C 8.268739 7.393497 2.783406 2.414117 1.391865 17 C 7.073106 6.114584 2.417804 2.786571 2.403766 18 C 5.589939 4.529647 7.693740 8.834872 9.175828 19 O 6.829710 5.492540 6.286405 7.162484 7.060643 20 C 4.586688 3.682983 3.519044 4.628696 5.226502 21 N 4.739509 3.663062 4.578129 5.669461 6.113968 22 C 7.409708 6.082284 5.655199 6.346277 6.029401 23 H 3.703865 2.993495 2.652393 4.032117 4.815851 24 H 3.871159 3.409140 5.275705 6.481151 7.064411 25 H 3.396552 3.879983 6.247669 7.422287 8.338169 26 H 2.145490 3.390272 6.913316 8.159216 9.265324 27 H 1.083216 2.141703 6.737881 8.062559 9.088838 28 H 2.160086 1.082466 5.830133 7.187055 7.917693 29 H 5.415490 5.079856 1.084518 2.150266 3.389734 30 H 7.887190 7.535042 2.145035 1.083493 2.150045 31 H 9.475226 8.822948 3.384281 2.146332 1.084164 32 H 9.202142 8.252897 3.866911 3.395427 2.150564 33 H 7.187820 6.086817 3.391676 3.869523 3.394088 34 H 6.368010 5.384116 8.082737 9.134876 9.448167 35 H 6.159960 5.082587 8.517065 9.668150 9.936835 36 H 4.825119 3.942987 7.731080 8.943892 9.440025 37 H 7.163253 5.919077 4.748296 5.377235 5.108003 38 H 7.352255 6.006508 5.567914 6.281646 5.906104 39 H 8.486378 7.159154 6.439222 6.966254 6.479970 16 17 18 19 20 16 C 0.000000 17 C 1.383992 0.000000 18 C 8.445940 7.247532 0.000000 19 O 6.042876 4.975674 3.194843 0.000000 20 C 4.908658 3.885273 4.335476 3.799627 0.000000 21 N 5.598096 4.494218 3.212879 2.906437 1.167190 22 C 4.904503 3.971382 4.534484 1.394592 3.923466 23 H 4.580546 3.433982 5.896833 5.226996 2.593234 24 H 6.623391 5.452060 7.099158 6.729517 5.414183 25 H 8.256819 7.222508 8.330380 8.633721 6.515896 26 H 9.301532 8.234688 7.728774 8.831995 6.309670 27 H 8.980506 7.817896 5.590813 7.239401 4.911228 28 H 7.488051 6.201994 3.494972 4.797750 3.289898 29 H 3.867648 3.397489 7.635563 6.678846 3.440193 30 H 3.395897 3.870025 9.598961 8.110138 5.297065 31 H 2.148408 3.384841 10.159453 7.957144 6.214301 32 H 1.083519 2.141076 8.958721 6.288553 5.730523 33 H 2.154736 1.083142 6.822480 4.304412 4.083744 34 H 8.761832 7.662367 1.095373 3.475248 4.626398 35 H 9.107477 7.878157 1.094064 3.510594 5.283380 36 H 8.825341 7.597765 1.095789 4.087348 4.368874 37 H 4.099861 3.233403 4.849084 2.079965 3.213519 38 H 4.671730 3.656879 5.059045 2.071630 4.317491 39 H 5.316611 4.605079 5.178250 2.045138 4.847837 21 22 23 24 25 21 N 0.000000 22 C 3.382303 0.000000 23 H 3.338806 5.100810 0.000000 24 H 5.714020 6.743270 3.150628 0.000000 25 H 6.971601 8.790876 4.284259 2.476425 0.000000 26 H 6.687180 9.269091 4.841784 4.285684 2.475737 27 H 5.000392 7.933183 4.491155 4.954367 4.291018 28 H 2.986119 5.563259 3.412909 4.294905 4.962328 29 H 4.569392 6.247942 2.398867 5.082286 5.653827 30 H 6.399443 7.345408 4.713849 7.146100 7.780718 31 H 7.097152 6.861322 5.879853 8.068098 9.282858 32 H 6.290208 5.016479 5.533556 7.372996 9.152566 33 H 4.425186 3.224104 3.753236 5.378132 7.410554 34 H 3.507097 4.782537 6.545069 8.050045 9.231650 35 H 4.158038 4.893356 6.615610 7.423350 8.752698 36 H 3.382653 5.351917 5.752753 6.856950 7.789871 37 H 2.933448 1.100994 4.544808 6.627806 8.531536 38 H 3.902752 1.100543 4.908030 6.134281 8.343867 39 H 4.298628 1.096149 6.141459 7.781477 9.870404 26 27 28 29 30 26 H 0.000000 27 H 2.473038 0.000000 28 H 4.294130 2.485815 0.000000 29 H 6.074276 5.976466 5.422056 0.000000 30 H 8.389360 8.411790 7.810195 2.478689 0.000000 31 H 10.230452 10.105752 8.983659 4.284973 2.473630 32 H 10.287189 9.929089 8.299411 4.951111 4.289993 33 H 8.491422 7.964323 6.102787 4.280215 4.952978 34 H 8.502813 6.256157 4.317417 8.041226 9.858970 35 H 8.258665 6.205089 4.121429 8.503382 10.480889 36 H 6.935114 4.691023 2.885124 7.520788 9.634426 37 H 8.951534 7.666734 5.451040 5.363677 6.343647 38 H 9.095617 8.002502 5.647662 6.212510 7.333112 39 H 10.361225 8.979052 6.598442 7.109284 7.955294 31 32 33 34 35 31 H 0.000000 32 H 2.475521 0.000000 33 H 4.290924 2.485560 0.000000 34 H 10.379270 9.241698 7.283565 0.000000 35 H 10.925940 9.550120 7.334025 1.761285 0.000000 36 H 10.449467 9.441389 7.278048 1.760855 1.764184 37 H 5.942314 4.331730 2.726709 5.029462 5.412427 38 H 6.760795 4.739390 2.717663 5.494689 5.304693 39 H 7.194988 5.226891 3.843472 5.266023 5.448891 36 37 38 39 36 H 0.000000 37 H 5.538621 0.000000 38 H 5.807306 1.773032 0.000000 39 H 6.096497 1.775466 1.773009 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2807493 0.2165232 0.1454651 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2048.0833584195 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2048.0523893115 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.45905499 A.U. after 7 cycles Convg = 0.9771D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12204984D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000221172 -0.000121000 0.000296782 2 16 0.001602389 -0.000643615 -0.001009329 3 7 -0.000108083 0.000733479 -0.001037021 4 6 -0.000804564 -0.001322914 -0.003348450 5 6 -0.000394823 -0.000983299 -0.002544272 6 13 -0.001157454 0.000317014 0.000609767 7 8 -0.000577875 0.000472082 -0.001508488 8 6 0.000240278 -0.000093985 0.000022284 9 6 0.000287411 -0.000058293 0.000016495 10 6 0.000159244 0.000031898 0.000090034 11 6 -0.000229172 -0.000003361 0.000288189 12 6 -0.000571529 -0.000052299 0.000483727 13 6 0.000299198 -0.000559568 -0.001698646 14 6 0.000474893 0.000254542 0.000114808 15 6 -0.000007671 0.000489661 0.000957635 16 6 -0.000717622 0.000308927 0.000285013 17 6 -0.000951838 -0.000408376 -0.001460138 18 6 0.000215768 0.000072402 -0.000968202 19 8 0.000571730 0.000455979 -0.001392202 20 6 0.001355959 0.001591760 0.012164029 21 7 0.000472063 -0.000591786 -0.000243024 22 6 0.000050003 0.000069216 0.000166214 23 1 -0.000023380 -0.000045355 -0.000162910 24 1 0.000046966 -0.000004486 -0.000014878 25 1 0.000045076 -0.000002473 -0.000007255 26 1 0.000028714 0.000007356 0.000001563 27 1 -0.000029458 -0.000000341 0.000028665 28 1 -0.000084751 -0.000010776 0.000060865 29 1 0.000055200 -0.000061032 -0.000188241 30 1 0.000080030 0.000055390 0.000065788 31 1 0.000011754 0.000082738 0.000178331 32 1 -0.000085234 0.000051930 0.000097606 33 1 -0.000118861 -0.000038544 -0.000144248 34 1 0.000094404 0.000027291 -0.000071909 35 1 -0.000038306 -0.000023180 -0.000133767 36 1 0.000039651 0.000003911 -0.000106517 37 1 0.000076494 -0.000042662 0.000027061 38 1 -0.000051013 0.000047881 -0.000008645 39 1 -0.000034417 -0.000006109 0.000093285 ------------------------------------------------------------------- Cartesian Forces: Max 0.012164029 RMS 0.001300536 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002774 Magnitude of corrector gradient = 0.0140237290 Magnitude of analytic gradient = 0.0140674465 Magnitude of difference = 0.0003752905 Angle between gradients (degrees)= 1.5205 Pt 60 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.873749 -1.403106 -0.617839 2 16 0 1.146085 -0.015590 -1.496465 3 7 0 -0.496331 -0.040115 -1.136196 4 6 0 -0.991367 -0.801029 -0.227661 5 6 0 -2.428930 -0.800046 0.039578 6 13 0 1.282546 2.572949 0.440324 7 8 0 1.744606 1.208029 -0.793057 8 6 0 1.707669 -2.659499 -1.192088 9 6 0 2.243651 -3.766675 -0.551090 10 6 0 2.946053 -3.604207 0.638762 11 6 0 3.114631 -2.340003 1.191033 12 6 0 2.573772 -1.223670 0.565002 13 6 0 -2.956166 -1.685308 0.980795 14 6 0 -4.328957 -1.767551 1.159259 15 6 0 -5.173294 -0.957798 0.407305 16 6 0 -4.646756 -0.045433 -0.502440 17 6 0 -3.277336 0.037707 -0.684683 18 6 0 2.944574 3.247337 1.189624 19 8 0 0.148765 3.626368 -0.309245 20 6 0 -0.383759 0.550464 1.857019 21 7 0 0.311158 1.457386 1.618659 22 6 0 -1.162349 3.398836 -0.726498 23 1 0 -0.392997 -1.534779 0.315559 24 1 0 1.166576 -2.772785 -2.126139 25 1 0 2.120123 -4.752171 -0.983582 26 1 0 3.369836 -4.469522 1.134817 27 1 0 3.663745 -2.218939 2.116869 28 1 0 2.689960 -0.232253 0.983713 29 1 0 -2.287260 -2.300944 1.572185 30 1 0 -4.741219 -2.461269 1.882276 31 1 0 -6.246997 -1.030988 0.538479 32 1 0 -5.307502 0.594965 -1.074539 33 1 0 -2.846587 0.732217 -1.395524 34 1 0 2.733656 3.966367 1.988602 35 1 0 3.572721 3.758505 0.454038 36 1 0 3.546317 2.445496 1.632023 37 1 0 -1.733654 2.796024 -0.003719 38 1 0 -1.196654 2.871359 -1.691789 39 1 0 -1.683509 4.354976 -0.851900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796297 0.000000 3 N 2.782753 1.681643 0.000000 4 C 2.953578 2.606814 1.284323 0.000000 5 C 4.394192 3.969324 2.386394 1.462192 0.000000 6 Al 4.156711 3.235786 3.532410 4.123180 5.031177 7 O 2.620192 1.533054 2.587935 3.441153 4.705746 8 C 1.391355 2.719978 3.423728 3.415966 4.699576 9 C 2.393270 4.021073 4.662305 4.400568 5.566218 10 C 2.752041 4.547225 5.263386 4.910374 6.092026 11 C 2.385285 4.062108 4.872835 4.608726 5.867571 12 C 1.386125 2.783414 3.704106 3.676568 5.048024 13 C 5.095424 5.074765 3.638557 2.470375 1.395549 14 C 6.462542 6.332323 4.789798 3.741286 2.408288 15 C 7.135127 6.666832 5.009842 4.232762 2.773381 16 C 6.661350 5.877584 4.198537 3.742766 2.404575 17 C 5.349214 4.497609 2.818495 2.477499 1.395054 18 C 5.102961 4.593075 5.296849 5.821477 6.824841 19 O 5.326012 3.958282 3.813541 4.572571 5.134134 20 C 3.877847 3.729168 3.052997 2.557657 3.051178 21 N 3.952977 3.545527 3.237866 3.194669 3.885560 22 C 5.682284 4.192854 3.526730 4.232841 4.452158 23 H 2.454935 2.821372 2.086214 1.091570 2.181977 24 H 2.156637 2.828256 3.348541 3.485506 4.637854 25 H 3.377973 4.862818 5.391900 5.085697 6.112286 26 H 3.835751 5.630828 6.302728 5.859546 6.949121 27 H 3.368723 4.924383 5.712786 5.401607 6.591591 28 H 2.145243 2.929467 3.831890 3.917027 5.236107 29 H 4.787099 5.140751 3.956527 2.677412 2.149802 30 H 7.150390 7.215094 5.743886 4.611900 3.391442 31 H 8.211093 7.734966 6.070958 5.316155 3.857444 32 H 7.468014 6.496121 4.853298 4.614653 3.387254 33 H 5.238891 4.063353 2.487460 2.675181 2.140511 34 H 6.030275 5.524677 6.020720 6.443266 7.291754 35 H 5.538741 4.892527 5.789261 6.487293 7.547978 36 H 4.761418 4.648172 5.494024 5.881236 6.983767 37 H 5.569847 4.292594 3.295021 3.679665 3.662923 38 H 5.371386 3.723043 3.045623 3.958818 4.242092 39 H 6.772325 5.246324 4.561474 5.239573 5.284376 6 7 8 9 10 6 Al 0.000000 7 O 1.896769 0.000000 8 C 5.497637 3.888235 0.000000 9 C 6.488255 5.005525 1.387081 0.000000 10 C 6.400304 5.162480 2.403764 1.391227 0.000000 11 C 5.296905 4.289769 2.785837 2.414331 1.389833 12 C 4.012122 2.906029 2.428808 2.796697 2.410600 13 C 6.032541 5.797863 5.236585 5.806621 6.215734 14 C 7.130622 7.039445 6.539515 7.079616 7.521302 15 C 7.358338 7.347722 7.266464 7.988703 8.542883 16 C 6.549913 6.519597 6.905627 7.831202 8.462740 17 C 5.337192 5.157645 5.690576 6.706151 7.331140 18 C 1.943859 3.087025 6.487928 7.260699 6.873654 19 O 1.719594 2.937541 6.536186 7.687920 7.810554 20 C 2.978934 3.461970 4.896426 5.598210 5.461967 21 N 1.891177 2.816616 5.176803 5.977722 5.789870 22 C 2.832150 3.640667 6.719911 7.935752 8.233196 23 H 4.438068 3.649846 2.819715 3.561509 3.941604 24 H 5.931024 4.237701 1.085388 2.151438 3.391531 25 H 7.509089 5.975056 2.143098 1.083287 2.152203 26 H 7.378042 6.212299 3.384297 2.145826 1.083712 27 H 5.607415 4.888238 3.869047 3.395609 2.149151 28 H 3.185160 2.474878 3.404487 3.879040 3.399213 29 H 6.146500 5.844930 4.871266 5.214002 5.473330 30 H 7.981749 7.917517 7.146969 7.510909 7.870628 31 H 8.348175 8.405469 8.302025 8.986781 9.546920 32 H 7.045280 7.084300 7.734208 8.736006 9.417516 33 H 4.879383 4.654935 5.682110 6.845701 7.516487 34 H 2.538602 4.040331 7.421020 8.154145 7.692904 35 H 2.578882 3.376711 6.883235 7.707467 7.391642 36 H 2.561455 3.264736 6.116961 6.712227 6.160016 37 H 3.056862 3.904238 6.558785 7.693347 7.954584 38 H 3.283502 3.496483 6.266992 7.563093 8.032835 39 H 3.693636 4.653892 7.798633 9.026311 9.327568 11 12 13 14 15 11 C 0.000000 12 C 1.389476 0.000000 13 C 6.109616 5.564729 0.000000 14 C 7.465635 6.949576 1.386783 0.000000 15 C 8.438864 7.753230 2.402877 1.390698 0.000000 16 C 8.268739 7.393490 2.783392 2.414110 1.391864 17 C 7.073122 6.114593 2.417798 2.786572 2.403772 18 C 5.589928 4.529631 7.693721 8.834833 9.175781 19 O 6.829698 5.492525 6.286391 7.162462 7.060618 20 C 4.586618 3.682913 3.519051 4.628676 5.226487 21 N 4.739461 3.663015 4.578079 5.669386 6.113895 22 C 7.409707 6.082280 5.655188 6.346262 6.029382 23 H 3.703822 2.993447 2.652364 4.032095 4.815866 24 H 3.871156 3.409134 5.275665 6.481143 7.064451 25 H 3.396550 3.879978 6.247650 7.422288 8.338211 26 H 2.145493 3.390275 6.913311 8.159206 9.265341 27 H 1.083215 2.141703 6.737852 8.062509 9.088803 28 H 2.160078 1.082463 5.830105 7.187013 7.917665 29 H 5.415462 5.079820 1.084521 2.150242 3.389717 30 H 7.887135 7.534981 2.145040 1.083494 2.150036 31 H 9.475201 8.822913 3.384279 2.146339 1.084160 32 H 9.202129 8.252878 3.866888 3.395421 2.150568 33 H 7.187833 6.086826 3.391656 3.869519 3.394099 34 H 6.368011 5.384114 8.082771 9.134885 9.448161 35 H 6.159936 5.082547 8.516980 9.668048 9.936724 36 H 4.825125 3.942989 7.731102 8.943893 9.440019 37 H 7.163245 5.919063 4.748278 5.377205 5.107958 38 H 7.352288 6.006536 5.567926 6.281661 5.906123 39 H 8.486370 7.159144 6.439213 6.966239 6.479950 16 17 18 19 20 16 C 0.000000 17 C 1.383993 0.000000 18 C 8.445929 7.247546 0.000000 19 O 6.042887 4.975702 3.194811 0.000000 20 C 4.908695 3.885351 4.335475 3.799667 0.000000 21 N 5.598075 4.494237 3.212923 2.906487 1.167148 22 C 4.904517 3.971412 4.534456 1.394594 3.923517 23 H 4.580583 3.434037 5.896779 5.226981 2.593149 24 H 6.623419 5.452065 7.099115 6.729502 5.414154 25 H 8.256848 7.222523 8.330347 8.633707 6.515855 26 H 9.301555 8.234718 7.728762 8.831990 6.309620 27 H 8.980498 7.817912 5.590811 7.239387 4.911151 28 H 7.488055 6.202020 3.494964 4.797746 3.289841 29 H 3.867638 3.397498 7.635566 6.678849 3.440199 30 H 3.395888 3.870027 9.598925 8.110119 5.297039 31 H 2.148395 3.384837 10.159382 7.957096 6.214265 32 H 1.083509 2.141051 8.958698 6.288556 5.730555 33 H 2.154750 1.083137 6.822490 4.304445 4.083821 34 H 8.761867 7.662431 1.095379 3.475249 4.626444 35 H 9.107393 7.878091 1.094052 3.510489 5.283334 36 H 8.825368 7.597817 1.095792 4.087339 4.368898 37 H 4.099850 3.233416 4.849080 2.079981 3.213581 38 H 4.671770 3.656923 5.059019 2.071623 4.317567 39 H 5.316630 4.605112 5.178208 2.045134 4.847876 21 22 23 24 25 21 N 0.000000 22 C 3.382339 0.000000 23 H 3.338706 5.100818 0.000000 24 H 5.713983 6.743278 3.150685 0.000000 25 H 6.971558 8.790884 4.284291 2.476421 0.000000 26 H 6.687141 9.269102 4.841777 4.285686 2.475739 27 H 5.000342 7.933178 4.491096 4.954363 4.291017 28 H 2.986090 5.563265 3.412862 4.294902 4.962320 29 H 4.569353 6.247949 2.398823 5.082246 5.653803 30 H 6.399365 7.345396 4.713812 7.146081 7.780706 31 H 7.097055 6.861280 5.879865 8.068154 9.282918 32 H 6.290186 5.016485 5.533583 7.373011 9.152582 33 H 4.425215 3.224145 3.753290 5.378133 7.410562 34 H 3.507183 4.782542 6.545047 8.050031 9.231641 35 H 4.158039 4.893252 6.615508 7.423246 8.752622 36 H 3.382720 5.351917 5.752727 6.856924 7.789854 37 H 2.933483 1.100991 4.544795 6.627793 8.531529 38 H 3.902804 1.100543 4.908091 6.134319 8.343906 39 H 4.298649 1.096146 6.141466 7.781494 9.870415 26 27 28 29 30 26 H 0.000000 27 H 2.473041 0.000000 28 H 4.294126 2.485804 0.000000 29 H 6.074270 5.976442 5.422039 0.000000 30 H 8.389337 8.411728 7.810144 2.478664 0.000000 31 H 10.230474 10.105708 8.983619 4.284956 2.473633 32 H 10.287199 9.929069 8.299403 4.951091 4.289988 33 H 8.491445 7.964336 6.102813 4.280212 4.952974 34 H 8.502817 6.256159 4.317420 8.041280 9.858984 35 H 8.258635 6.205089 4.121404 8.503326 10.480794 36 H 6.935116 4.691036 2.885133 7.520831 9.634429 37 H 8.951538 7.666725 5.451041 5.363678 6.343623 38 H 9.095661 8.002530 5.647697 6.212541 7.333130 39 H 10.361231 8.979035 6.598437 7.109288 7.955281 31 32 33 34 35 31 H 0.000000 32 H 2.475521 0.000000 33 H 4.290926 2.485552 0.000000 34 H 10.379236 9.241721 7.283622 0.000000 35 H 10.925806 9.550021 7.333950 1.761285 0.000000 36 H 10.449440 9.441402 7.278091 1.760856 1.764182 37 H 5.942244 4.331710 2.726727 5.029504 5.412350 38 H 6.760796 4.739413 2.717716 5.494693 5.304578 39 H 7.194942 5.226909 3.843522 5.266005 5.448781 36 37 38 39 36 H 0.000000 37 H 5.538648 0.000000 38 H 5.807311 1.773027 0.000000 39 H 6.096480 1.775459 1.773009 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2807513 0.2165237 0.1454659 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2048.0875252650 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2048.0565560096 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.45905493 A.U. after 6 cycles Convg = 0.5147D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12201300D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000221448 -0.000121978 0.000296471 2 16 0.001619134 -0.000640909 -0.001004523 3 7 -0.000119270 0.000736578 -0.001010678 4 6 -0.000814537 -0.001367310 -0.003388994 5 6 -0.000380472 -0.000975689 -0.002530885 6 13 -0.001157068 0.000317991 0.000618251 7 8 -0.000581721 0.000462537 -0.001513298 8 6 0.000239424 -0.000092903 0.000021653 9 6 0.000286449 -0.000056691 0.000015516 10 6 0.000157687 0.000031951 0.000089409 11 6 -0.000229553 -0.000003105 0.000286999 12 6 -0.000569262 -0.000051998 0.000481593 13 6 0.000298435 -0.000560820 -0.001686559 14 6 0.000469293 0.000252033 0.000112436 15 6 -0.000006004 0.000489934 0.000951161 16 6 -0.000709586 0.000307349 0.000281923 17 6 -0.000945364 -0.000408796 -0.001450312 18 6 0.000210946 0.000069165 -0.000958245 19 8 0.000567836 0.000453728 -0.001389276 20 6 0.001302435 0.001524255 0.012179818 21 7 0.000528524 -0.000517519 -0.000266207 22 6 0.000051823 0.000069929 0.000161399 23 1 -0.000031593 -0.000017185 -0.000164308 24 1 0.000047446 -0.000005101 -0.000014780 25 1 0.000045408 -0.000003356 -0.000007204 26 1 0.000029035 0.000007336 0.000001989 27 1 -0.000029250 0.000000013 0.000029364 28 1 -0.000085597 -0.000009094 0.000061493 29 1 0.000056976 -0.000058057 -0.000190393 30 1 0.000081655 0.000055622 0.000066401 31 1 0.000009267 0.000081579 0.000180123 32 1 -0.000091674 0.000055062 0.000095791 33 1 -0.000120273 -0.000035285 -0.000147799 34 1 0.000094067 0.000024808 -0.000076140 35 1 -0.000031803 -0.000018846 -0.000137909 36 1 0.000038683 0.000005142 -0.000108464 37 1 0.000077355 -0.000043589 0.000029856 38 1 -0.000051966 0.000048399 -0.000008475 39 1 -0.000035437 -0.000005176 0.000092803 ------------------------------------------------------------------- Cartesian Forces: Max 0.012179818 RMS 0.001301170 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000010 Magnitude of corrector gradient = 0.0140478739 Magnitude of analytic gradient = 0.0140743031 Magnitude of difference = 0.0000517881 Angle between gradients (degrees)= 0.1815 Pt 60 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.873753 -1.403110 -0.617846 2 16 0 1.146098 -0.015594 -1.496453 3 7 0 -0.496353 -0.040126 -1.136155 4 6 0 -0.991397 -0.801121 -0.227723 5 6 0 -2.428919 -0.800046 0.039645 6 13 0 1.282556 2.572967 0.440337 7 8 0 1.744602 1.208011 -0.793053 8 6 0 1.707653 -2.659500 -1.192090 9 6 0 2.243632 -3.766676 -0.551092 10 6 0 2.946043 -3.604209 0.638755 11 6 0 3.114647 -2.340003 1.191015 12 6 0 2.573802 -1.223666 0.564978 13 6 0 -2.956183 -1.685290 0.980876 14 6 0 -4.328984 -1.767558 1.159254 15 6 0 -5.173295 -0.957827 0.407243 16 6 0 -4.646723 -0.045437 -0.502457 17 6 0 -3.277300 0.037725 -0.684617 18 6 0 2.944570 3.247340 1.189679 19 8 0 0.148756 3.626370 -0.309229 20 6 0 -0.383798 0.550502 1.857078 21 7 0 0.311182 1.457429 1.618461 22 6 0 -1.162343 3.398835 -0.726517 23 1 0 -0.392946 -1.534581 0.315861 24 1 0 1.166495 -2.772783 -2.126103 25 1 0 2.120049 -4.752172 -0.983565 26 1 0 3.369791 -4.469535 1.134820 27 1 0 3.663798 -2.218937 2.116827 28 1 0 2.690111 -0.232233 0.983612 29 1 0 -2.287346 -2.300817 1.572457 30 1 0 -4.741318 -2.461358 1.882150 31 1 0 -6.247012 -1.031139 0.538195 32 1 0 -5.307402 0.594881 -1.074712 33 1 0 -2.846435 0.732303 -1.395318 34 1 0 2.733476 3.966300 1.988681 35 1 0 3.572825 3.758577 0.454250 36 1 0 3.546235 2.445501 1.632194 37 1 0 -1.733769 2.796138 -0.003741 38 1 0 -1.196578 2.871253 -1.691755 39 1 0 -1.683434 4.354986 -0.852103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796283 0.000000 3 N 2.782763 1.681684 0.000000 4 C 2.953586 2.606840 1.284301 0.000000 5 C 4.394198 3.969347 2.386377 1.462176 0.000000 6 Al 4.156736 3.235803 3.532435 4.123304 5.031184 7 O 2.620177 1.533032 2.587942 3.441206 4.705737 8 C 1.391353 2.719968 3.423725 3.415911 4.699572 9 C 2.393264 4.021058 4.662294 4.400511 5.566202 10 C 2.752034 4.547206 5.263372 4.910348 6.092002 11 C 2.385281 4.062087 4.872830 4.608749 5.867559 12 C 1.386124 2.783393 3.704115 3.676623 5.048034 13 C 5.095471 5.074816 3.638564 2.470395 1.395557 14 C 6.462574 6.332352 4.789779 3.741283 2.408288 15 C 7.135122 6.666827 5.009794 4.232731 2.773377 16 C 6.661322 5.877559 4.198473 3.742719 2.404571 17 C 5.349188 4.497596 2.818442 2.477452 1.395050 18 C 5.102987 4.593098 5.296875 5.821589 6.824830 19 O 5.326024 3.958294 3.813550 4.572665 5.134129 20 C 3.877935 3.729238 3.053023 2.557822 3.051157 21 N 3.952895 3.545359 3.237699 3.194707 3.885487 22 C 5.682285 4.192854 3.526727 4.232924 4.452170 23 H 2.454999 2.821429 2.086250 1.091600 2.181977 24 H 2.156631 2.828244 3.348503 3.485369 4.637797 25 H 3.377963 4.862799 5.391866 5.085587 6.112232 26 H 3.835744 5.630808 6.302702 5.859500 6.949072 27 H 3.368720 4.924361 5.712790 5.401662 6.591597 28 H 2.145241 2.929443 3.831954 3.917201 5.236216 29 H 4.787280 5.140914 3.956635 2.677540 2.149853 30 H 7.150457 7.215150 5.743889 4.611926 3.391456 31 H 8.211067 7.734934 6.070884 5.316111 3.857433 32 H 7.467910 6.496015 4.853164 4.614555 3.387222 33 H 5.238762 4.063237 2.487307 2.675039 2.140451 34 H 6.030229 5.524618 6.020618 6.443246 7.291578 35 H 5.538884 4.892710 5.789451 6.487530 7.548104 36 H 4.761478 4.648234 5.494052 5.881321 6.983713 37 H 5.570011 4.292745 3.295141 3.679885 3.663012 38 H 5.371256 3.722923 3.045511 3.958765 4.242034 39 H 6.772306 5.246275 4.561453 5.239676 5.284441 6 7 8 9 10 6 Al 0.000000 7 O 1.896799 0.000000 8 C 5.497658 3.888218 0.000000 9 C 6.488272 5.005505 1.387079 0.000000 10 C 6.400318 5.162460 2.403763 1.391228 0.000000 11 C 5.296919 4.289749 2.785839 2.414332 1.389833 12 C 4.012142 2.906006 2.428810 2.796698 2.410599 13 C 6.032566 5.797879 5.236625 5.806649 6.215752 14 C 7.130665 7.039458 6.539524 7.079622 7.521318 15 C 7.358370 7.347711 7.266430 7.988670 8.542867 16 C 6.549904 6.519556 6.905579 7.831155 8.462702 17 C 5.337159 5.157599 5.690546 6.706115 7.331098 18 C 1.943858 3.087072 6.487954 7.260717 6.873663 19 O 1.719595 2.937563 6.536190 7.687921 7.810555 20 C 2.978969 3.462022 4.896500 5.598276 5.462031 21 N 1.891023 2.816435 5.176721 5.977675 5.789862 22 C 2.832161 3.640669 6.719901 7.935741 8.233191 23 H 4.437878 3.649742 2.819907 3.561657 3.941633 24 H 5.931031 4.237682 1.085387 2.151443 3.391534 25 H 7.509098 5.975034 2.143088 1.083286 2.152210 26 H 7.378055 6.212283 3.384292 2.145820 1.083712 27 H 5.607431 4.888219 3.869048 3.395609 2.149150 28 H 3.185202 2.474839 3.404487 3.879039 3.399213 29 H 6.146517 5.845008 4.871488 5.214208 5.473481 30 H 7.981874 7.917584 7.146989 7.510929 7.870684 31 H 8.348266 8.405469 8.301936 8.986698 9.546888 32 H 7.045264 7.084209 7.734066 8.735873 9.417414 33 H 4.879163 4.654744 5.682020 6.845605 7.516355 34 H 2.538487 4.040307 7.420973 8.154098 7.692860 35 H 2.578992 3.376915 6.883387 7.707586 7.391719 36 H 2.561448 3.264826 6.117025 6.712276 6.160044 37 H 3.056995 3.904385 6.558929 7.693493 7.954740 38 H 3.283427 3.496367 6.266854 7.562953 8.032696 39 H 3.693655 4.653856 7.798595 9.026286 9.327567 11 12 13 14 15 11 C 0.000000 12 C 1.389476 0.000000 13 C 6.109647 5.564782 0.000000 14 C 7.465678 6.949636 1.386784 0.000000 15 C 8.438880 7.753261 2.402882 1.390700 0.000000 16 C 8.268721 7.393485 2.783401 2.414113 1.391865 17 C 7.073088 6.114572 2.417801 2.786565 2.403763 18 C 5.589931 4.529638 7.693721 8.834859 9.175803 19 O 6.829704 5.492535 6.286395 7.162476 7.060625 20 C 4.586696 3.683014 3.519043 4.628699 5.226505 21 N 4.739475 3.662998 4.578087 5.669441 6.113918 22 C 7.409713 6.082291 5.655209 6.346288 6.029399 23 H 3.703757 2.993380 2.652384 4.032119 4.815883 24 H 3.871158 3.409133 5.275645 6.481075 7.064335 25 H 3.396554 3.879978 6.247633 7.422238 8.338121 26 H 2.145498 3.390277 6.913297 8.159192 9.265300 27 H 1.083214 2.141703 6.737902 8.062584 9.088855 28 H 2.160079 1.082461 5.830268 7.187195 7.917818 29 H 5.415585 5.079963 1.084521 2.150207 3.389697 30 H 7.887242 7.535105 2.145060 1.083493 2.150014 31 H 9.475229 8.822955 3.384292 2.146359 1.084155 32 H 9.202064 8.252822 3.866891 3.395441 2.150599 33 H 7.187675 6.086669 3.391621 3.869508 3.394118 34 H 6.367968 5.384067 8.082597 9.134737 9.448015 35 H 6.159985 5.082623 8.517099 9.668185 9.936865 36 H 4.825138 3.943015 7.731047 8.943859 9.439986 37 H 7.163415 5.919242 4.748365 5.377269 5.107984 38 H 7.352157 6.006411 5.567877 6.281623 5.906092 39 H 8.486388 7.159158 6.439304 6.966350 6.480051 16 17 18 19 20 16 C 0.000000 17 C 1.383986 0.000000 18 C 8.445913 7.247502 0.000000 19 O 6.042857 4.975656 3.194834 0.000000 20 C 4.908674 3.885294 4.335481 3.799666 0.000000 21 N 5.598011 4.494100 3.212844 2.906317 1.167241 22 C 4.904500 3.971381 4.534479 1.394591 3.923531 23 H 4.580591 3.434035 5.896554 5.226816 2.592876 24 H 6.623303 5.451985 7.099144 6.729486 5.414181 25 H 8.256756 7.222455 8.330367 8.633695 6.515892 26 H 9.301496 8.234656 7.728776 8.831989 6.309664 27 H 8.980508 7.817894 5.590803 7.239398 4.911242 28 H 7.488153 6.202085 3.494945 4.797785 3.290066 29 H 3.867644 3.397524 7.635543 6.678839 3.440134 30 H 3.395876 3.870020 9.599044 8.110204 5.297161 31 H 2.148369 3.384809 10.159478 7.957159 6.214364 32 H 1.083503 2.141007 8.958686 6.288526 5.730553 33 H 2.154790 1.083134 6.822270 4.304229 4.083590 34 H 8.761686 7.662223 1.095385 3.475158 4.626272 35 H 9.107513 7.878196 1.094040 3.510645 5.283421 36 H 8.825308 7.597738 1.095794 4.087351 4.368838 37 H 4.099826 3.233408 4.849195 2.080026 3.213712 38 H 4.671725 3.656859 5.058973 2.071594 4.317489 39 H 5.316677 4.605128 5.178241 2.045119 4.847969 21 22 23 24 25 21 N 0.000000 22 C 3.382197 0.000000 23 H 3.338367 5.100698 0.000000 24 H 5.713844 6.743233 3.150902 0.000000 25 H 6.971491 8.790853 4.284453 2.476417 0.000000 26 H 6.687145 9.269092 4.841781 4.285685 2.475741 27 H 5.000408 7.933197 4.490991 4.954364 4.291022 28 H 2.986184 5.563327 3.412806 4.294895 4.962318 29 H 4.569341 6.247956 2.398937 5.082432 5.653982 30 H 6.399546 7.345480 4.713864 7.146001 7.780649 31 H 7.097172 6.861343 5.879878 8.067954 9.282755 32 H 6.290124 5.016464 5.533550 7.372782 9.152394 33 H 4.424841 3.223950 3.753199 5.378036 7.410463 34 H 3.506993 4.782439 6.544658 8.049976 9.231592 35 H 4.158003 4.893409 6.615438 7.423429 8.752755 36 H 3.382609 5.351922 5.752472 6.857000 7.789910 37 H 2.933514 1.100989 4.544786 6.627883 8.531644 38 H 3.902534 1.100545 4.907925 6.134159 8.343750 39 H 4.298606 1.096144 6.141376 7.781405 9.870364 26 27 28 29 30 26 H 0.000000 27 H 2.473048 0.000000 28 H 4.294130 2.485807 0.000000 29 H 6.074378 5.976551 5.422256 0.000000 30 H 8.389361 8.411886 7.810411 2.478641 0.000000 31 H 10.230417 10.105795 8.983809 4.284943 2.473632 32 H 10.287080 9.929045 8.299460 4.951092 4.289998 33 H 8.491300 7.964177 6.102703 4.280197 4.952964 34 H 8.502781 6.256123 4.317375 8.041060 9.858940 35 H 8.258705 6.205087 4.121404 8.503426 10.481006 36 H 6.935145 4.691020 2.885111 7.520756 9.634484 37 H 8.951684 7.666910 5.451294 5.363749 6.343754 38 H 9.095516 8.002412 5.647616 6.212501 7.333125 39 H 10.361231 8.979081 6.598509 7.109354 7.955460 31 32 33 34 35 31 H 0.000000 32 H 2.475536 0.000000 33 H 4.290935 2.485565 0.000000 34 H 10.379184 9.241567 7.283240 0.000000 35 H 10.926007 9.550138 7.333903 1.761288 0.000000 36 H 10.449476 9.441346 7.277850 1.760821 1.764207 37 H 5.942316 4.331671 2.726523 5.029443 5.412576 38 H 6.760786 4.739356 2.717538 5.494548 5.304704 39 H 7.195103 5.226958 3.843369 5.265950 5.448902 36 37 38 39 36 H 0.000000 37 H 5.538742 0.000000 38 H 5.807252 1.773023 0.000000 39 H 6.096499 1.775460 1.772994 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2807512 0.2165243 0.1454656 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2048.0895126429 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2048.0585433946 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.45905473 A.U. after 6 cycles Convg = 0.7050D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12207772D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000220258 -0.000121116 0.000297886 2 16 0.001604913 -0.000643856 -0.001004789 3 7 -0.000111190 0.000725075 -0.001040373 4 6 -0.000787134 -0.001343284 -0.003317447 5 6 -0.000390378 -0.000991937 -0.002535451 6 13 -0.001145896 0.000328921 0.000592824 7 8 -0.000574726 0.000472247 -0.001514735 8 6 0.000235055 -0.000093327 0.000024791 9 6 0.000283073 -0.000056694 0.000015896 10 6 0.000155197 0.000030705 0.000089549 11 6 -0.000227198 -0.000003909 0.000285876 12 6 -0.000562089 -0.000053328 0.000477473 13 6 0.000295038 -0.000554387 -0.001678693 14 6 0.000461728 0.000253812 0.000106030 15 6 -0.000005289 0.000484995 0.000934223 16 6 -0.000704780 0.000306440 0.000275745 17 6 -0.000936369 -0.000408371 -0.001443276 18 6 0.000202975 0.000067969 -0.000942408 19 8 0.000568048 0.000455802 -0.001386034 20 6 0.001425563 0.001688445 0.012141691 21 7 0.000390022 -0.000697457 -0.000193603 22 6 0.000055667 0.000073172 0.000147710 23 1 -0.000044251 -0.000023144 -0.000197345 24 1 0.000049703 -0.000005732 -0.000015952 25 1 0.000047609 -0.000004357 -0.000007129 26 1 0.000030602 0.000007997 0.000002166 27 1 -0.000029727 -0.000000062 0.000030309 28 1 -0.000090543 -0.000008462 0.000064838 29 1 0.000063027 -0.000063215 -0.000202460 30 1 0.000085813 0.000059194 0.000072918 31 1 0.000007134 0.000082651 0.000188461 32 1 -0.000099520 0.000060122 0.000102394 33 1 -0.000128471 -0.000037510 -0.000158325 34 1 0.000097212 0.000027442 -0.000078303 35 1 -0.000030329 -0.000018503 -0.000142593 36 1 0.000040102 0.000004910 -0.000113116 37 1 0.000083205 -0.000044103 0.000035159 38 1 -0.000055481 0.000046909 -0.000008456 39 1 -0.000038060 -0.000004054 0.000094548 ------------------------------------------------------------------- Cartesian Forces: Max 0.012141691 RMS 0.001298786 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000442 Magnitude of corrector gradient = 0.0140669185 Magnitude of analytic gradient = 0.0140485228 Magnitude of difference = 0.0002418576 Angle between gradients (degrees)= 0.9829 Pt 60 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17230 NET REACTION COORDINATE UP TO THIS POINT = 3.27529 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.873336 -1.403338 -0.617279 2 16 0 1.147228 -0.016047 -1.497168 3 7 0 -0.496524 -0.038930 -1.137837 4 6 0 -0.992897 -0.803635 -0.234033 5 6 0 -2.429655 -0.801899 0.034825 6 13 0 1.281591 2.573237 0.440835 7 8 0 1.743787 1.208683 -0.795190 8 6 0 1.708112 -2.659678 -1.192044 9 6 0 2.244180 -3.766784 -0.551057 10 6 0 2.946345 -3.604148 0.638931 11 6 0 3.114209 -2.340008 1.191568 12 6 0 2.572715 -1.223767 0.565901 13 6 0 -2.955609 -1.686353 0.977650 14 6 0 -4.328089 -1.767076 1.159468 15 6 0 -5.173309 -0.956895 0.409058 16 6 0 -4.648083 -0.044854 -0.501919 17 6 0 -3.279098 0.036945 -0.687388 18 6 0 2.944972 3.247474 1.187850 19 8 0 0.149567 3.627015 -0.311204 20 6 0 -0.381165 0.553554 1.879893 21 7 0 0.311867 1.456380 1.618275 22 6 0 -1.162248 3.398967 -0.726207 23 1 0 -0.393819 -1.535252 0.311560 24 1 0 1.167658 -2.772907 -2.126478 25 1 0 2.121152 -4.752259 -0.983735 26 1 0 3.370495 -4.469351 1.134866 27 1 0 3.663097 -2.218939 2.117530 28 1 0 2.688000 -0.232452 0.985113 29 1 0 -2.285938 -2.302279 1.567835 30 1 0 -4.739364 -2.459974 1.883823 31 1 0 -6.246803 -1.029177 0.542548 32 1 0 -5.309614 0.596243 -1.072329 33 1 0 -2.849343 0.731407 -1.398907 34 1 0 2.735795 3.966943 1.986892 35 1 0 3.572048 3.758092 0.450940 36 1 0 3.547188 2.445608 1.629569 37 1 0 -1.731854 2.795045 -0.003008 38 1 0 -1.197844 2.872424 -1.691970 39 1 0 -1.684328 4.354854 -0.849810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796110 0.000000 3 N 2.783672 1.682725 0.000000 4 C 2.953272 2.606902 1.283753 0.000000 5 C 4.393484 3.969717 2.386263 1.461698 0.000000 6 Al 4.157273 3.237020 3.532324 4.126985 5.032865 7 O 2.621276 1.532521 2.587071 3.442929 4.706270 8 C 1.391417 2.719646 3.425154 3.414400 4.698688 9 C 2.393280 4.020753 4.663976 4.399935 5.565837 10 C 2.751905 4.546890 5.265077 4.911473 6.092530 11 C 2.385172 4.061910 4.874268 4.610976 5.868413 12 C 1.386107 2.783317 3.704969 3.678314 5.048140 13 C 5.093389 5.074240 3.638184 2.469738 1.395638 14 C 6.461177 6.332686 4.790092 3.740798 2.408411 15 C 7.134976 6.668439 5.010774 4.232363 2.773394 16 C 6.662409 5.880219 4.199984 3.742713 2.404711 17 C 5.350411 4.500101 2.819818 2.477664 1.395279 18 C 5.102641 4.592578 5.296524 5.825809 6.827408 19 O 5.326304 3.959008 3.813123 4.576226 5.136866 20 C 3.892052 3.750329 3.077505 2.585510 3.072106 21 N 3.951440 3.545681 3.238147 3.200175 3.888840 22 C 5.682320 4.194088 3.525870 4.234711 4.453399 23 H 2.453597 2.820338 2.085732 1.091709 2.181517 24 H 2.156706 2.827848 3.349857 3.482438 4.636460 25 H 3.378013 4.862493 5.393648 5.084386 6.111681 26 H 3.835614 5.630492 6.304574 5.860934 6.949967 27 H 3.368625 4.924263 5.714219 5.404740 6.592973 28 H 2.145300 2.929596 3.832175 3.919384 5.236193 29 H 4.783553 5.138845 3.955428 2.676680 2.149864 30 H 7.148412 7.214974 5.744003 4.611376 3.391573 31 H 8.211081 7.736831 6.072066 5.315776 3.857468 32 H 7.469950 6.499707 4.855261 4.614807 3.387440 33 H 5.241352 4.067053 2.489444 2.675757 2.140736 34 H 6.030379 5.525073 6.021531 6.449347 7.296183 35 H 5.537787 4.890707 5.787476 6.489782 7.548981 36 H 4.760724 4.647154 5.493913 5.885828 6.986570 37 H 5.567867 4.292303 3.293219 3.681023 3.664200 38 H 5.373011 3.725665 3.045471 3.959924 4.242620 39 H 6.772578 5.248005 4.560611 5.240922 5.284902 6 7 8 9 10 6 Al 0.000000 7 O 1.898260 0.000000 8 C 5.498328 3.888828 0.000000 9 C 6.488936 5.006522 1.387053 0.000000 10 C 6.400838 5.163932 2.403688 1.391244 0.000000 11 C 5.297364 4.291675 2.785840 2.414412 1.389833 12 C 4.012466 2.908007 2.428939 2.796867 2.410632 13 C 6.032092 5.797285 5.235001 5.805424 6.214961 14 C 7.129043 7.038715 6.539272 7.079509 7.520850 15 C 7.357213 7.347527 7.267528 7.989771 8.543394 16 C 6.550132 6.520227 6.907590 7.833165 8.464364 17 C 5.339059 5.158872 5.691987 6.707722 7.332995 18 C 1.944084 3.087388 6.487539 7.260490 6.873575 19 O 1.719736 2.936684 6.536624 7.688511 7.811175 20 C 2.985760 3.478603 4.911897 5.609570 5.467979 21 N 1.890529 2.817190 5.175841 5.976728 5.788656 22 C 2.831283 3.639662 6.720353 7.936146 8.233332 23 H 4.438850 3.650128 2.818382 3.561304 3.942614 24 H 5.931722 4.237607 1.085394 2.151429 3.391487 25 H 7.509803 5.975849 2.143103 1.083285 2.152242 26 H 7.378566 6.213805 3.384220 2.145815 1.083712 27 H 5.607836 4.890427 3.869043 3.395660 2.149138 28 H 3.185297 2.477476 3.404646 3.879213 3.399252 29 H 6.145572 5.843751 4.867967 5.211185 5.471244 30 H 7.979181 7.916274 7.146383 7.510412 7.869499 31 H 8.346523 8.405181 8.303494 8.988173 9.547447 32 H 7.045718 7.085361 7.737172 8.738852 9.419796 33 H 4.882786 4.657156 5.684421 6.848105 7.519296 34 H 2.539177 4.041294 7.421177 8.154349 7.693033 35 H 2.578794 3.375629 6.881964 7.706556 7.391172 36 H 2.561700 3.265225 6.116178 6.711689 6.159701 37 H 3.054022 3.901817 6.557528 7.691996 7.952817 38 H 3.284200 3.496490 6.268864 7.564939 8.034513 39 H 3.692777 4.653315 7.799322 9.026817 9.327657 11 12 13 14 15 11 C 0.000000 12 C 1.389485 0.000000 13 C 6.108660 5.562903 0.000000 14 C 7.464388 6.947561 1.386822 0.000000 15 C 8.438500 7.752207 2.402831 1.390650 0.000000 16 C 8.269753 7.393917 2.783543 2.414260 1.391962 17 C 7.074938 6.115868 2.418005 2.786710 2.403736 18 C 5.590045 4.529613 7.694393 8.834248 9.175496 19 O 6.830285 5.492818 6.287697 7.162995 7.061446 20 C 4.589568 3.689289 3.529729 4.634926 5.235404 21 N 4.737907 3.660890 4.578599 5.668365 6.113367 22 C 7.409573 6.081871 5.655064 6.345575 6.029177 23 H 3.705174 2.993666 2.651278 4.031274 4.815343 24 H 3.871162 3.409241 5.274234 6.481695 7.066449 25 H 3.396625 3.880146 6.246624 7.422758 8.339893 26 H 2.145460 3.390279 6.912988 8.159111 9.266107 27 H 1.083209 2.141694 6.737228 8.061087 9.088108 28 H 2.160108 1.082467 5.827882 7.184078 7.915608 29 H 5.413372 5.076768 1.084501 2.150252 3.389651 30 H 7.884937 7.532041 2.145093 1.083487 2.149997 31 H 9.474600 8.821695 3.384250 2.146287 1.084174 32 H 9.203673 8.253929 3.867039 3.395524 2.150657 33 H 7.190835 6.089490 3.391884 3.869675 3.394100 34 H 6.368153 5.384170 8.085197 9.135757 9.449216 35 H 6.159949 5.082402 8.516438 9.666523 9.935499 36 H 4.825084 3.942753 7.732042 8.943584 9.440008 37 H 7.161013 5.916403 4.747861 5.376312 5.107882 38 H 7.353778 6.007818 5.567679 6.281249 5.906126 39 H 8.486127 7.158747 6.438318 6.964531 6.478612 16 17 18 19 20 16 C 0.000000 17 C 1.383912 0.000000 18 C 8.446848 7.250039 0.000000 19 O 6.044538 4.978540 3.194606 0.000000 20 C 4.923181 3.905871 4.335818 3.811659 0.000000 21 N 5.599109 4.497321 3.213492 2.908760 1.167832 22 C 4.905228 3.973129 4.533853 1.394665 3.936778 23 H 4.580589 3.434317 5.898295 5.228011 2.612075 24 H 6.626033 5.453428 7.098493 6.729839 5.432789 25 H 8.259198 7.224056 8.330077 8.634331 6.527909 26 H 9.303378 8.236771 7.728730 8.832703 6.313446 27 H 8.981307 7.819888 5.591214 7.240084 4.909098 28 H 7.487628 6.202910 3.495286 4.797872 3.292144 29 H 3.867761 3.397700 7.635874 6.679746 3.446929 30 H 3.396012 3.870156 9.597311 8.109946 5.298610 31 H 2.148419 3.384765 10.158488 7.957547 6.220870 32 H 1.083511 2.141025 8.959666 6.290273 5.745175 33 H 2.154678 1.083155 6.826126 4.308260 4.107804 34 H 8.764152 7.666524 1.095381 3.476402 4.623648 35 H 9.107190 7.879145 1.094071 3.508764 5.285723 36 H 8.826558 7.600535 1.095796 4.087317 4.367435 37 H 4.101015 3.235653 4.847220 2.080121 3.223966 38 H 4.672353 3.657970 5.059344 2.071579 4.336165 39 H 5.316230 4.605867 5.177719 2.045242 4.857920 21 22 23 24 25 21 N 0.000000 22 C 3.382787 0.000000 23 H 3.339964 5.100388 0.000000 24 H 5.713355 6.743978 3.148655 0.000000 25 H 6.970736 8.791445 4.283923 2.476459 0.000000 26 H 6.686044 9.269292 4.843226 4.285648 2.475755 27 H 4.998797 7.932947 4.493053 4.954362 4.291054 28 H 2.983129 5.562394 3.413000 4.295038 4.962492 29 H 4.569317 6.247360 2.397222 5.079052 5.651137 30 H 6.397131 7.344059 4.712843 7.146562 7.781011 31 H 7.095866 6.860823 5.879361 8.070844 9.285125 32 H 6.291281 5.017540 5.533846 7.376818 9.155905 33 H 4.429697 3.227180 3.754069 5.380136 7.412744 34 H 3.509165 4.783120 6.547929 8.050121 9.231841 35 H 4.158044 4.891646 6.615665 7.421464 8.751541 36 H 3.383195 5.351388 5.754644 6.855870 7.789237 37 H 2.932128 1.100995 4.543210 6.627094 8.530490 38 H 3.904117 1.100552 4.907972 6.136298 8.345844 39 H 4.298533 1.096159 6.140646 7.782588 9.871125 26 27 28 29 30 26 H 0.000000 27 H 2.472974 0.000000 28 H 4.294128 2.485822 0.000000 29 H 6.072801 5.974959 5.418839 0.000000 30 H 8.388585 8.409166 7.806105 2.478712 0.000000 31 H 10.231230 10.104564 8.981166 4.284909 2.473574 32 H 10.289619 9.930256 8.299496 4.951213 4.290044 33 H 8.494367 7.967543 6.105305 4.280447 4.953121 34 H 8.502933 6.256364 4.317496 8.043418 9.858697 35 H 8.258281 6.205700 4.122054 8.502445 10.478410 36 H 6.934883 4.691432 2.885400 7.521410 9.633085 37 H 8.949870 7.664347 5.447682 5.362580 6.341961 38 H 9.097384 8.003937 5.648612 6.211910 7.332334 39 H 10.361311 8.978575 6.597543 7.108049 7.952853 31 32 33 34 35 31 H 0.000000 32 H 2.475508 0.000000 33 H 4.290878 2.485529 0.000000 34 H 10.379518 9.243865 7.288765 0.000000 35 H 10.924109 9.549950 7.336009 1.761274 0.000000 36 H 10.448828 9.442634 7.281879 1.760824 1.764199 37 H 5.941974 4.333421 2.730552 5.029208 5.409705 38 H 6.760735 4.740422 2.719795 5.495955 5.303617 39 H 7.193234 5.226793 3.845535 5.266387 5.447712 36 37 38 39 36 H 0.000000 37 H 5.536760 0.000000 38 H 5.807765 1.773061 0.000000 39 H 6.096007 1.775482 1.772992 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2805241 0.2163961 0.1454462 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2047.4287881416 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2047.3978292567 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.45972715 A.U. after 10 cycles Convg = 0.8602D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12234847D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 114 vectors produced by pass 0 Test12= 3.68D-10 1.00D-07 XBig12= 1.28D-01 1.08D-01. AX will form 114 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 1 Test12= 3.68D-10 1.00D-07 XBig12= 4.18D-02 3.89D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 2 Test12= 3.68D-10 1.00D-07 XBig12= 8.08D-04 5.25D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 3 Test12= 3.68D-10 1.00D-07 XBig12= 9.07D-06 3.55D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 4 Test12= 3.68D-10 1.00D-07 XBig12= 7.94D-08 2.83D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 65 vectors produced by pass 5 Test12= 3.68D-10 1.00D-07 XBig12= 5.52D-10 2.15D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 6 Test12= 3.68D-10 1.00D-07 XBig12= 3.70D-12 1.70D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 640 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000213381 -0.000074481 0.000298922 2 16 0.001426514 -0.000544343 -0.000964023 3 7 -0.000013871 0.000655808 -0.001043164 4 6 -0.000685164 -0.000985589 -0.002955314 5 6 -0.000388854 -0.000885122 -0.002402557 6 13 -0.001122669 0.000146063 0.000473441 7 8 -0.000556499 0.000429968 -0.001405053 8 6 0.000224432 -0.000053050 0.000038946 9 6 0.000303615 -0.000035678 0.000018053 10 6 0.000155773 0.000024718 0.000108654 11 6 -0.000240947 -0.000007786 0.000313487 12 6 -0.000606192 -0.000035534 0.000450643 13 6 0.000311289 -0.000529147 -0.001680609 14 6 0.000499101 0.000237256 0.000070288 15 6 -0.000009815 0.000518192 0.000969672 16 6 -0.000609267 0.000278029 0.000267275 17 6 -0.000923536 -0.000416167 -0.001429574 18 6 0.000138510 0.000026409 -0.000946092 19 8 0.000521038 0.000405527 -0.001292478 20 6 0.001943981 0.002252365 0.011227611 21 7 -0.000218334 -0.001510474 0.000027764 22 6 0.000040291 0.000059505 0.000160636 23 1 -0.000017346 -0.000039782 -0.000173340 24 1 0.000041711 -0.000005940 -0.000019418 25 1 0.000045353 -0.000003721 -0.000010775 26 1 0.000032615 0.000000970 0.000006028 27 1 -0.000029903 -0.000000663 0.000037244 28 1 -0.000094048 -0.000007569 0.000064654 29 1 0.000064024 -0.000065350 -0.000187857 30 1 0.000085899 0.000049059 0.000061254 31 1 0.000010478 0.000085487 0.000185464 32 1 -0.000087689 0.000050171 0.000093496 33 1 -0.000120702 -0.000036379 -0.000152187 34 1 0.000090669 0.000027979 -0.000075196 35 1 -0.000042079 -0.000022768 -0.000140543 36 1 0.000040399 -0.000000654 -0.000108054 37 1 0.000080895 -0.000036368 0.000025756 38 1 -0.000047923 0.000053865 -0.000004244 39 1 -0.000028367 -0.000004807 0.000091194 ------------------------------------------------------------------- Cartesian Forces: Max 0.011227611 RMS 0.001225010 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.873326 -1.403311 -0.617274 2 16 0 1.147210 -0.016036 -1.497174 3 7 0 -0.496479 -0.038952 -1.137875 4 6 0 -0.992847 -0.803446 -0.233873 5 6 0 -2.429654 -0.801869 0.034824 6 13 0 1.281575 2.573186 0.440809 7 8 0 1.743767 1.208676 -0.795181 8 6 0 1.708102 -2.659655 -1.192034 9 6 0 2.244197 -3.766768 -0.551061 10 6 0 2.946350 -3.604153 0.638946 11 6 0 3.114193 -2.340008 1.191589 12 6 0 2.572672 -1.223758 0.565900 13 6 0 -2.955582 -1.686357 0.977604 14 6 0 -4.328055 -1.767081 1.159441 15 6 0 -5.173303 -0.956861 0.409100 16 6 0 -4.648046 -0.044862 -0.501918 17 6 0 -3.279104 0.036928 -0.687425 18 6 0 2.944924 3.247441 1.187835 19 8 0 0.149563 3.627005 -0.311194 20 6 0 -0.381028 0.553661 1.879902 21 7 0 0.311768 1.456177 1.618244 22 6 0 -1.162248 3.398966 -0.726205 23 1 0 -0.393753 -1.535163 0.311628 24 1 0 1.167626 -2.772902 -2.126467 25 1 0 2.121154 -4.752238 -0.983758 26 1 0 3.370508 -4.469369 1.134875 27 1 0 3.663069 -2.218938 2.117566 28 1 0 2.687928 -0.232446 0.985133 29 1 0 -2.285906 -2.302280 1.567810 30 1 0 -4.739312 -2.460028 1.883763 31 1 0 -6.246794 -1.029136 0.542601 32 1 0 -5.309582 0.596207 -1.072354 33 1 0 -2.849355 0.731397 -1.398943 34 1 0 2.735754 3.966932 1.986869 35 1 0 3.571971 3.758064 0.450907 36 1 0 3.547171 2.445589 1.629558 37 1 0 -1.731867 2.795094 -0.002998 38 1 0 -1.197819 2.872422 -1.691957 39 1 0 -1.684278 4.354869 -0.849852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796107 0.000000 3 N 2.783608 1.682656 0.000000 4 C 2.953266 2.606872 1.283764 0.000000 5 C 4.393473 3.969699 2.386301 1.461717 0.000000 6 Al 4.157192 3.236960 3.532278 4.126722 5.032797 7 O 2.621242 1.532513 2.587029 3.442783 4.706235 8 C 1.391419 2.719638 3.425083 3.414485 4.698678 9 C 2.393294 4.020759 4.663932 4.400039 5.565858 10 C 2.751941 4.546922 5.265057 4.911522 6.092552 11 C 2.385192 4.061935 4.874239 4.610937 5.868409 12 C 1.386083 2.783310 3.704902 3.678209 5.048098 13 C 5.093339 5.074189 3.638184 2.469725 1.395619 14 C 6.461127 6.332636 4.790101 3.740793 2.408386 15 C 7.134966 6.668426 5.010825 4.232395 2.773394 16 C 6.662355 5.880166 4.199999 3.742697 2.404665 17 C 5.350396 4.500083 2.819870 2.477682 1.395274 18 C 5.102571 4.592530 5.296466 5.825544 6.827329 19 O 5.326268 3.958990 3.813137 4.576021 5.136829 20 C 3.892010 3.750295 3.077580 2.585364 3.072238 21 N 3.951288 3.545589 3.238034 3.199726 3.888622 22 C 5.682292 4.194070 3.525905 4.234542 4.453369 23 H 2.453546 2.820298 2.085727 1.091740 2.181567 24 H 2.156723 2.827850 3.349782 3.482572 4.636440 25 H 3.378023 4.862486 5.393590 5.084514 6.111692 26 H 3.835660 5.630534 6.304567 5.861001 6.950003 27 H 3.368647 4.924294 5.714199 5.404668 6.592964 28 H 2.145276 2.929590 3.832107 3.919199 5.236122 29 H 4.783508 5.138806 3.955431 2.676672 2.149870 30 H 7.148344 7.214913 5.744000 4.611361 3.391546 31 H 8.211069 7.736817 6.072115 5.315807 3.857466 32 H 7.469895 6.499652 4.855274 4.614789 3.387395 33 H 5.241345 4.067042 2.489502 2.675771 2.140734 34 H 6.030328 5.525040 6.021500 6.449082 7.296121 35 H 5.537707 4.890636 5.787387 6.489519 7.548882 36 H 4.760677 4.647136 5.493882 5.885607 6.986530 37 H 5.567886 4.292330 3.293318 3.680888 3.664216 38 H 5.372966 3.725626 3.045486 3.959800 4.242593 39 H 6.772539 5.247968 4.560646 5.240775 5.284902 6 7 8 9 10 6 Al 0.000000 7 O 1.898205 0.000000 8 C 5.498248 3.888797 0.000000 9 C 6.488873 5.006502 1.387063 0.000000 10 C 6.400802 5.163938 2.403710 1.391251 0.000000 11 C 5.297324 4.291676 2.785844 2.414408 1.389838 12 C 4.012402 2.907982 2.428912 2.796855 2.410654 13 C 6.032028 5.797229 5.234939 5.805397 6.214937 14 C 7.128976 7.038657 6.539214 7.079482 7.520819 15 C 7.357152 7.347496 7.267522 7.989793 8.543404 16 C 6.550063 6.520172 6.907534 7.833135 8.464336 17 C 5.339036 5.158860 5.691960 6.707723 7.333008 18 C 1.944067 3.087344 6.487471 7.260434 6.873545 19 O 1.719737 2.936673 6.536591 7.688492 7.811174 20 C 2.985585 3.478487 4.911889 5.609590 5.467983 21 N 1.890658 2.817179 5.175662 5.976564 5.788522 22 C 2.831272 3.639650 6.720327 7.936138 8.233341 23 H 4.438688 3.650023 2.818382 3.561330 3.942606 24 H 5.931657 4.237596 1.085405 2.151436 3.391511 25 H 7.509735 5.975824 2.143104 1.083290 2.152258 26 H 7.378547 6.213823 3.384252 2.145834 1.083722 27 H 5.607806 4.890435 3.869054 3.395666 2.149146 28 H 3.185230 2.477456 3.404623 3.879204 3.399270 29 H 6.145504 5.843698 4.867911 5.211159 5.471213 30 H 7.979125 7.916214 7.146295 7.510349 7.869435 31 H 8.346462 8.405149 8.303488 8.988195 9.547455 32 H 7.045670 7.085314 7.737109 8.738814 9.419766 33 H 4.882771 4.657155 5.684405 6.848114 7.519321 34 H 2.539186 4.041265 7.421128 8.154314 7.693022 35 H 2.578750 3.375566 6.881888 7.706492 7.391144 36 H 2.561705 3.265208 6.116132 6.711648 6.159682 37 H 3.054020 3.901834 6.557551 7.692040 7.952872 38 H 3.284148 3.496454 6.268825 7.564916 8.034505 39 H 3.692761 4.653281 7.799287 9.026804 9.327662 11 12 13 14 15 11 C 0.000000 12 C 1.389513 0.000000 13 C 6.108619 5.562831 0.000000 14 C 7.464338 6.947483 1.386817 0.000000 15 C 8.438482 7.752157 2.402841 1.390651 0.000000 16 C 8.269705 7.393835 2.783509 2.414237 1.391973 17 C 7.074939 6.115834 2.417994 2.786693 2.403742 18 C 5.590013 4.529569 7.694318 8.834164 9.175412 19 O 6.830274 5.492783 6.287666 7.162959 7.061413 20 C 4.589517 3.689195 3.529894 4.635076 5.235536 21 N 4.737788 3.660760 4.578374 5.668143 6.113164 22 C 7.409568 6.081837 5.655044 6.345552 6.029155 23 H 3.705103 2.993543 2.651293 4.031291 4.815396 24 H 3.871178 3.409229 5.274152 6.481618 7.066433 25 H 3.396633 3.880139 6.246584 7.422719 8.339906 26 H 2.145481 3.390319 6.912981 8.159095 9.266130 27 H 1.083216 2.141732 6.737188 8.061033 9.088078 28 H 2.160126 1.082470 5.827789 7.183976 7.915525 29 H 5.413320 5.076693 1.084514 2.150250 3.389664 30 H 7.884862 7.531947 2.145084 1.083490 2.149998 31 H 9.474579 8.821643 3.384264 2.146302 1.084172 32 H 9.203629 8.253852 3.867006 3.395501 2.150650 33 H 7.190848 6.089467 3.391872 3.869661 3.394108 34 H 6.368138 5.384145 8.085147 9.135696 9.449142 35 H 6.159923 5.082360 8.516342 9.666419 9.935395 36 H 4.825062 3.942731 7.732000 8.943533 9.439960 37 H 7.161047 5.916407 4.747890 5.376327 5.107883 38 H 7.353755 6.007763 5.567651 6.281228 5.906125 39 H 8.486118 7.158706 6.438340 6.964559 6.478636 16 17 18 19 20 16 C 0.000000 17 C 1.383874 0.000000 18 C 8.446758 7.250000 0.000000 19 O 6.044505 4.978550 3.194558 0.000000 20 C 4.923286 3.906024 4.335592 3.811544 0.000000 21 N 5.598924 4.497191 3.213626 2.908872 1.167461 22 C 4.905206 3.973145 4.533803 1.394662 3.936732 23 H 4.580597 3.434360 5.898118 5.227914 2.612055 24 H 6.625964 5.453383 7.098444 6.729821 5.432803 25 H 8.259154 7.224036 8.330022 8.634305 6.527942 26 H 9.303362 8.236797 7.728717 8.832716 6.313471 27 H 8.981255 7.819889 5.591192 7.240073 4.909023 28 H 7.487525 6.202860 3.495246 4.797825 3.291970 29 H 3.867740 3.397708 7.635795 6.679714 3.447080 30 H 3.396002 3.870143 9.597239 8.109926 5.298771 31 H 2.148443 3.384766 10.158401 7.957511 6.220999 32 H 1.083511 2.140982 8.959596 6.290259 5.745283 33 H 2.154652 1.083157 6.826094 4.308277 4.107926 34 H 8.764078 7.666505 1.095388 3.476353 4.623439 35 H 9.107075 7.879079 1.094069 3.508683 5.285492 36 H 8.826501 7.600532 1.095804 4.087298 4.367243 37 H 4.101021 3.235716 4.847171 2.080105 3.223988 38 H 4.672344 3.657985 5.059265 2.071555 4.336125 39 H 5.316260 4.605917 5.177652 2.045217 4.857901 21 22 23 24 25 21 N 0.000000 22 C 3.382838 0.000000 23 H 3.339628 5.100325 0.000000 24 H 5.713183 6.743960 3.148683 0.000000 25 H 6.970559 8.791426 4.283964 2.476442 0.000000 26 H 6.685927 9.269314 4.843238 4.285678 2.475785 27 H 4.998701 7.932942 4.492968 4.954385 4.291075 28 H 2.983021 5.562345 3.412834 4.295031 4.962488 29 H 4.569075 6.247345 2.397229 5.078981 5.651103 30 H 6.396918 7.344054 4.712841 7.146450 7.780932 31 H 7.095669 6.860799 5.879414 8.070828 9.285139 32 H 6.291139 5.017535 5.533853 7.376738 9.155847 33 H 4.429607 3.227202 3.754109 5.380106 7.412731 34 H 3.509343 4.783072 6.547770 8.050088 9.231808 35 H 4.158159 4.891561 6.615483 7.421405 8.751478 36 H 3.383327 5.351371 5.754495 6.855845 7.789201 37 H 2.932160 1.100980 4.543200 6.627123 8.530525 38 H 3.904104 1.100541 4.907920 6.136270 8.345811 39 H 4.298618 1.096155 6.140601 7.782559 9.871101 26 27 28 29 30 26 H 0.000000 27 H 2.472997 0.000000 28 H 4.294165 2.485851 0.000000 29 H 6.072785 5.974904 5.418741 0.000000 30 H 8.388532 8.409090 7.805995 2.478692 0.000000 31 H 10.231250 10.104530 8.981080 4.284925 2.473595 32 H 10.289600 9.930211 8.299403 4.951192 4.290036 33 H 8.494403 7.967558 6.105269 4.280455 4.953109 34 H 8.502939 6.256355 4.317469 8.043364 9.858654 35 H 8.258272 6.205691 4.122026 8.502351 10.478319 36 H 6.934880 4.691417 2.885386 7.521360 9.633042 37 H 8.949938 7.664374 5.447659 5.362613 6.341994 38 H 9.097388 8.003914 5.648544 6.211888 7.332323 39 H 10.361331 8.978565 6.597486 7.108072 7.952905 31 32 33 34 35 31 H 0.000000 32 H 2.475516 0.000000 33 H 4.290881 2.485489 0.000000 34 H 10.379440 9.243812 7.288748 0.000000 35 H 10.924003 9.549851 7.335945 1.761267 0.000000 36 H 10.448777 9.442596 7.281883 1.760839 1.764206 37 H 5.941967 4.333436 2.730620 5.029156 5.409625 38 H 6.760735 4.740428 2.719818 5.495881 5.303502 39 H 7.193259 5.226842 3.845576 5.266324 5.447597 36 37 38 39 36 H 0.000000 37 H 5.536753 0.000000 38 H 5.807718 1.773068 0.000000 39 H 6.095973 1.775479 1.772973 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2805284 0.2163988 0.1454485 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2047.4473982866 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2047.4164389848 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.45972771 A.U. after 6 cycles Convg = 0.7347D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12230948D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000219967 -0.000106196 0.000276140 2 16 0.001438308 -0.000550460 -0.000994676 3 7 -0.000062060 0.000676434 -0.001032874 4 6 -0.000658711 -0.001067705 -0.002994828 5 6 -0.000358831 -0.000869414 -0.002401625 6 13 -0.001147067 0.000137215 0.000493806 7 8 -0.000493732 0.000477810 -0.001412761 8 6 0.000246854 -0.000087308 0.000026238 9 6 0.000292071 -0.000037460 0.000015135 10 6 0.000158411 0.000037004 0.000098967 11 6 -0.000258467 0.000001661 0.000299265 12 6 -0.000548252 -0.000059331 0.000508228 13 6 0.000298829 -0.000540344 -0.001653212 14 6 0.000459224 0.000231724 0.000088009 15 6 0.000015402 0.000509718 0.000960313 16 6 -0.000719260 0.000280395 0.000262518 17 6 -0.000880129 -0.000406443 -0.001432007 18 6 0.000165480 0.000042035 -0.000934284 19 8 0.000529012 0.000390559 -0.001282511 20 6 0.001456535 0.001614410 0.011425158 21 7 0.000259214 -0.000843210 -0.000141930 22 6 0.000045040 0.000088299 0.000147238 23 1 -0.000036478 -0.000020146 -0.000167663 24 1 0.000052639 -0.000001539 -0.000006977 25 1 0.000049095 0.000001097 -0.000005626 26 1 0.000026529 0.000013759 -0.000000523 27 1 -0.000035337 0.000000920 0.000027387 28 1 -0.000082962 -0.000013817 0.000062308 29 1 0.000050284 -0.000056080 -0.000199003 30 1 0.000085903 0.000055524 0.000059581 31 1 0.000017909 0.000088988 0.000185222 32 1 -0.000085574 0.000049619 0.000096480 33 1 -0.000123466 -0.000039776 -0.000147265 34 1 0.000091281 0.000019682 -0.000082540 35 1 -0.000042437 -0.000023994 -0.000140339 36 1 0.000036032 0.000010143 -0.000111726 37 1 0.000068562 -0.000043073 0.000026584 38 1 -0.000054905 0.000045082 -0.000009701 39 1 -0.000034979 -0.000005779 0.000093492 ------------------------------------------------------------------- Cartesian Forces: Max 0.011425158 RMS 0.001222146 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000067 Magnitude of corrector gradient = 0.0131958476 Magnitude of analytic gradient = 0.0132195300 Magnitude of difference = 0.0001571005 Angle between gradients (degrees)= 0.6737 Pt 61 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17242 NET REACTION COORDINATE UP TO THIS POINT = 3.44771 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.872914 -1.403522 -0.616698 2 16 0 1.148304 -0.016430 -1.497934 3 7 0 -0.496590 -0.037771 -1.139652 4 6 0 -0.994195 -0.805596 -0.239895 5 6 0 -2.430361 -0.803596 0.030012 6 13 0 1.280542 2.573272 0.441253 7 8 0 1.743084 1.209396 -0.797331 8 6 0 1.708629 -2.659817 -1.191985 9 6 0 2.244806 -3.766857 -0.551024 10 6 0 2.946659 -3.604078 0.639141 11 6 0 3.113671 -2.340021 1.192214 12 6 0 2.571570 -1.223871 0.566892 13 6 0 -2.955002 -1.687425 0.974266 14 6 0 -4.327129 -1.766606 1.159622 15 6 0 -5.173295 -0.955818 0.411043 16 6 0 -4.649464 -0.044301 -0.501402 17 6 0 -3.280928 0.036112 -0.690300 18 6 0 2.945242 3.247524 1.185922 19 8 0 0.150333 3.627561 -0.313109 20 6 0 -0.378227 0.556672 1.902773 21 7 0 0.312302 1.454902 1.618106 22 6 0 -1.162183 3.399150 -0.725919 23 1 0 -0.394517 -1.535563 0.307625 24 1 0 1.168864 -2.772995 -2.126829 25 1 0 2.122358 -4.752296 -0.983941 26 1 0 3.371211 -4.469161 1.134937 27 1 0 3.662261 -2.218948 2.118344 28 1 0 2.685948 -0.232694 0.986671 29 1 0 -2.284547 -2.303764 1.563093 30 1 0 -4.737304 -2.458732 1.885315 31 1 0 -6.246532 -1.026983 0.547162 32 1 0 -5.311820 0.597474 -1.070065 33 1 0 -2.852317 0.730491 -1.402606 34 1 0 2.737940 3.967544 1.984947 35 1 0 3.570974 3.757543 0.447433 36 1 0 3.548154 2.445762 1.626881 37 1 0 -1.730149 2.794103 -0.002384 38 1 0 -1.199122 2.873642 -1.692196 39 1 0 -1.685103 4.354825 -0.847603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796013 0.000000 3 N 2.784476 1.683597 0.000000 4 C 2.952932 2.606865 1.283249 0.000000 5 C 4.392758 3.970025 2.386226 1.461310 0.000000 6 Al 4.157530 3.237976 3.531998 4.129787 5.034199 7 O 2.622370 1.532076 2.586262 3.444362 4.706834 8 C 1.391483 2.719388 3.426494 3.413191 4.697880 9 C 2.393318 4.020530 4.665600 4.399659 5.565583 10 C 2.751819 4.546690 5.266746 4.912691 6.093118 11 C 2.385093 4.061852 4.875648 4.613021 5.869209 12 C 1.386102 2.783362 3.705770 3.679747 5.048186 13 C 5.091221 5.073570 3.637828 2.469124 1.395714 14 C 6.459696 6.332936 4.790465 3.740406 2.408554 15 C 7.134826 6.670026 5.011889 4.232158 2.773453 16 C 6.663496 5.882853 4.201638 3.742853 2.404859 17 C 5.351639 4.502569 2.821331 2.478000 1.395501 18 C 5.102113 4.591891 5.296005 5.829229 6.829701 19 O 5.326466 3.959599 3.812655 4.579103 5.139345 20 C 3.906114 3.771412 3.102213 2.612704 3.093351 21 N 3.949740 3.545902 3.238458 3.204521 3.891666 22 C 5.682376 4.195299 3.525140 4.236075 4.454524 23 H 2.452153 2.819239 2.085285 1.091899 2.181171 24 H 2.156766 2.827470 3.351076 3.479943 4.635183 25 H 3.378073 4.862242 5.395357 5.083596 6.111267 26 H 3.835527 5.630288 6.306414 5.862478 6.950933 27 H 3.368551 4.924280 5.715603 5.407536 6.594271 28 H 2.145379 2.929911 3.832466 3.921241 5.236196 29 H 4.779791 5.136755 3.954282 2.675870 2.149908 30 H 7.146224 7.214679 5.744139 4.610883 3.391697 31 H 8.211075 7.738684 6.073361 5.315592 3.857526 32 H 7.471943 6.503318 4.857449 4.615157 3.387620 33 H 5.243993 4.070865 2.491750 2.676579 2.140996 34 H 6.030354 5.525345 6.022279 6.454581 7.300471 35 H 5.536458 4.888420 5.785181 6.491181 7.549454 36 H 4.759944 4.646089 5.493779 5.889748 6.989347 37 H 5.565923 4.291999 3.291589 3.681830 3.665349 38 H 5.374777 3.728359 3.045518 3.960804 4.243116 39 H 6.772840 5.249666 4.559908 5.241814 5.285350 6 7 8 9 10 6 Al 0.000000 7 O 1.899524 0.000000 8 C 5.498723 3.889441 0.000000 9 C 6.489350 5.007544 1.387030 0.000000 10 C 6.401153 5.165421 2.403615 1.391254 0.000000 11 C 5.297618 4.293619 2.785824 2.414470 1.389828 12 C 4.012585 2.910032 2.429044 2.797014 2.410663 13 C 6.031375 5.796736 5.233321 5.804184 6.214134 14 C 7.127171 7.038021 6.538980 7.079381 7.520318 15 C 7.355774 7.347423 7.268713 7.990978 8.543943 16 C 6.550211 6.521043 6.909644 7.835231 8.466046 17 C 5.340843 5.160305 5.693452 6.709374 7.334932 18 C 1.944318 3.087465 6.486936 7.260106 6.873385 19 O 1.719872 2.935787 6.536959 7.689008 7.811710 20 C 2.992363 3.495222 4.927302 5.620883 5.473890 21 N 1.890297 2.818110 5.174675 5.975489 5.787183 22 C 2.830419 3.638776 6.720853 7.936612 8.233539 23 H 4.439168 3.650352 2.817091 3.561177 3.943617 24 H 5.932124 4.237539 1.085398 2.151412 3.391436 25 H 7.510245 5.976659 2.143110 1.083282 2.152271 26 H 7.378886 6.215342 3.384150 2.145806 1.083710 27 H 5.608083 4.892642 3.869021 3.395693 2.149120 28 H 3.185293 2.480177 3.404794 3.879358 3.399261 29 H 6.144418 5.842577 4.864430 5.208183 5.469005 30 H 7.976268 7.914998 7.145647 7.509781 7.868167 31 H 8.344454 8.404940 8.305141 8.989758 9.548018 32 H 7.046070 7.086642 7.740253 8.741819 9.422149 33 H 4.886326 4.659765 5.686896 6.850693 7.522323 34 H 2.539880 4.042052 7.421205 8.154464 7.693127 35 H 2.578491 3.373969 6.880300 7.705338 7.390533 36 H 2.562038 3.265530 6.115293 6.711082 6.159382 37 H 3.051203 3.899562 6.556340 7.690739 7.951151 38 H 3.284898 3.496723 6.270917 7.566977 8.036385 39 H 3.691901 4.652818 7.800079 9.027395 9.327795 11 12 13 14 15 11 C 0.000000 12 C 1.389493 0.000000 13 C 6.107550 5.560920 0.000000 14 C 7.462933 6.945353 1.386852 0.000000 15 C 8.438012 7.751069 2.402768 1.390592 0.000000 16 C 8.270727 7.394320 2.783640 2.414381 1.392055 17 C 7.076776 6.117174 2.418179 2.786851 2.403734 18 C 5.590087 4.529482 7.694895 8.833435 9.174921 19 O 6.830769 5.493012 6.288841 7.163354 7.062066 20 C 4.592285 3.695431 3.540885 4.641521 5.244575 21 N 4.736084 3.658575 4.578649 5.666802 6.112311 22 C 7.409470 6.081496 5.654916 6.344855 6.028885 23 H 3.706351 2.993667 2.650199 4.030473 4.814926 24 H 3.871148 3.409325 5.272715 6.482246 7.068657 25 H 3.396678 3.880290 6.245606 7.423280 8.341809 26 H 2.145424 3.390282 6.912658 8.158974 9.266941 27 H 1.083203 2.141679 6.736438 8.059412 9.087212 28 H 2.160098 1.082464 5.825522 7.180950 7.913403 29 H 5.411065 5.073505 1.084481 2.150225 3.389549 30 H 7.882404 7.528795 2.145117 1.083473 2.149958 31 H 9.473836 8.820322 3.384195 2.146220 1.084173 32 H 9.205199 8.254984 3.867124 3.395585 2.150718 33 H 7.194036 6.092372 3.392107 3.869829 3.394098 34 H 6.368279 5.384176 8.087628 9.136565 9.450095 35 H 6.159879 5.082083 8.515491 9.664547 9.933747 36 H 4.825084 3.942525 7.733058 8.943291 9.439952 37 H 7.158833 5.913795 4.747442 5.375372 5.107650 38 H 7.355425 6.009260 5.567447 6.280859 5.906135 39 H 8.485874 7.158346 6.437441 6.962842 6.477238 16 17 18 19 20 16 C 0.000000 17 C 1.383850 0.000000 18 C 8.447647 7.252487 0.000000 19 O 6.046162 4.981398 3.194220 0.000000 20 C 4.938086 3.926918 4.335898 3.823594 0.000000 21 N 5.599915 4.500334 3.214444 2.911404 1.168197 22 C 4.906006 3.974968 4.533108 1.394733 3.950227 23 H 4.580716 3.434732 5.899434 5.228769 2.631009 24 H 6.628780 5.454846 7.097640 6.730089 5.451410 25 H 8.261697 7.225688 8.329620 8.634865 6.539968 26 H 9.305279 8.238928 7.728602 8.833335 6.317188 27 H 8.982034 7.821870 5.591587 7.240668 4.906738 28 H 7.487197 6.203877 3.495548 4.797951 3.294163 29 H 3.867834 3.397878 7.636083 6.680523 3.454205 30 H 3.396117 3.870281 9.595417 8.109564 5.300426 31 H 2.148436 3.384715 10.157172 7.957684 6.227572 32 H 1.083499 2.140998 8.960542 6.292020 5.760189 33 H 2.154579 1.083167 6.829907 4.312299 4.132417 34 H 8.766445 7.670715 1.095374 3.477407 4.620746 35 H 9.106586 7.879850 1.094086 3.506580 5.287701 36 H 8.827851 7.603427 1.095797 4.087224 4.365919 37 H 4.102189 3.238002 4.845301 2.080244 3.234720 38 H 4.673034 3.659138 5.059555 2.071545 4.354999 39 H 5.315976 4.606809 5.177010 2.045342 4.868107 21 22 23 24 25 21 N 0.000000 22 C 3.383587 0.000000 23 H 3.340634 5.099894 0.000000 24 H 5.712561 6.744754 3.146739 0.000000 25 H 6.969667 8.792090 4.283710 2.476484 0.000000 26 H 6.684677 9.269561 4.844704 4.285607 2.475771 27 H 4.996963 7.932724 4.494794 4.954341 4.291075 28 H 2.980082 5.561597 3.412893 4.295178 4.962635 29 H 4.568832 6.246800 2.395526 5.075603 5.648318 30 H 6.394252 7.342671 4.711809 7.146950 7.781262 31 H 7.094011 6.860175 5.878955 8.073840 9.287656 32 H 6.292233 5.018696 5.534234 7.380792 9.159392 33 H 4.434443 3.230510 3.755086 5.382268 7.415094 34 H 3.511646 4.783599 6.550563 8.050066 9.231946 35 H 4.158314 4.889578 6.615258 7.419224 8.750124 36 H 3.384172 5.350878 5.756392 6.854691 7.788538 37 H 2.931050 1.100986 4.541589 6.626472 8.529560 38 H 3.905806 1.100551 4.907929 6.138467 8.347981 39 H 4.298709 1.096161 6.139775 7.783789 9.871930 26 27 28 29 30 26 H 0.000000 27 H 2.472906 0.000000 28 H 4.294092 2.485775 0.000000 29 H 6.071233 5.973276 5.415479 0.000000 30 H 8.387665 8.406218 7.801761 2.478681 0.000000 31 H 10.232061 10.103147 8.978489 4.284812 2.473526 32 H 10.292126 9.931381 8.299616 4.951271 4.290075 33 H 8.497518 7.970948 6.108089 4.280706 4.953257 34 H 8.503031 6.256584 4.317552 8.045659 9.858307 35 H 8.257798 6.206345 4.122625 8.501251 10.475546 36 H 6.934658 4.691916 2.885723 7.522133 9.631701 37 H 8.948317 7.662000 5.444414 5.361560 6.340242 38 H 9.099307 8.005481 5.649727 6.211327 7.331544 39 H 10.361444 8.978064 6.596664 7.106870 7.950430 31 32 33 34 35 31 H 0.000000 32 H 2.475474 0.000000 33 H 4.290806 2.485444 0.000000 34 H 10.379463 9.246031 7.294175 0.000000 35 H 10.921770 9.549495 7.337871 1.761249 0.000000 36 H 10.448045 9.443984 7.286013 1.760817 1.764196 37 H 5.941416 4.335146 2.734662 5.028942 5.406705 38 H 6.760618 4.741547 2.722133 5.497131 5.302179 39 H 7.191375 5.226878 3.847884 5.266558 5.446119 36 37 38 39 36 H 0.000000 37 H 5.535009 0.000000 38 H 5.808268 1.773071 0.000000 39 H 6.095455 1.775466 1.772968 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2803066 0.2162697 0.1454321 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2046.7946764158 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2046.7637280345 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46036534 A.U. after 10 cycles Convg = 0.8527D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12285069D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203162 -0.000068205 0.000277555 2 16 0.001302696 -0.000451827 -0.000960868 3 7 0.000016339 0.000638917 -0.001050642 4 6 -0.000582754 -0.000853728 -0.002726784 5 6 -0.000370960 -0.000782089 -0.002278309 6 13 -0.001124312 -0.000036434 0.000399009 7 8 -0.000437005 0.000443473 -0.001330716 8 6 0.000246556 -0.000053502 0.000034289 9 6 0.000310774 -0.000024592 0.000015474 10 6 0.000153512 0.000030704 0.000114218 11 6 -0.000267370 -0.000006026 0.000324615 12 6 -0.000568253 -0.000045438 0.000473915 13 6 0.000301669 -0.000503002 -0.001631208 14 6 0.000477470 0.000222433 0.000058603 15 6 0.000007973 0.000531073 0.000971068 16 6 -0.000630872 0.000251664 0.000248409 17 6 -0.000869946 -0.000405130 -0.001396948 18 6 0.000107514 0.000008521 -0.000930675 19 8 0.000471159 0.000327607 -0.001184513 20 6 0.002188131 0.002499534 0.010548168 21 7 -0.000540770 -0.001861912 0.000227183 22 6 0.000026228 0.000085483 0.000143636 23 1 -0.000032332 -0.000040997 -0.000192851 24 1 0.000047569 -0.000002447 -0.000012487 25 1 0.000048729 -0.000000084 -0.000009117 26 1 0.000028779 0.000007007 0.000003565 27 1 -0.000035521 -0.000000022 0.000034457 28 1 -0.000086225 -0.000009647 0.000064597 29 1 0.000054346 -0.000061805 -0.000188649 30 1 0.000085092 0.000047060 0.000054773 31 1 0.000015996 0.000090742 0.000185691 32 1 -0.000082762 0.000045956 0.000088357 33 1 -0.000119195 -0.000038240 -0.000146672 34 1 0.000084919 0.000021659 -0.000080747 35 1 -0.000049922 -0.000025282 -0.000141479 36 1 0.000037343 0.000005997 -0.000108859 37 1 0.000066383 -0.000037554 0.000021523 38 1 -0.000049610 0.000052106 -0.000007474 39 1 -0.000028207 -0.000001973 0.000089894 ------------------------------------------------------------------- Cartesian Forces: Max 0.010548168 RMS 0.001170691 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.872905 -1.403499 -0.616694 2 16 0 1.148276 -0.016414 -1.497940 3 7 0 -0.496540 -0.037776 -1.139699 4 6 0 -0.994145 -0.805456 -0.239794 5 6 0 -2.430362 -0.803551 0.030016 6 13 0 1.280523 2.573206 0.441227 7 8 0 1.743087 1.209397 -0.797307 8 6 0 1.708631 -2.659799 -1.191974 9 6 0 2.244826 -3.766839 -0.551023 10 6 0 2.946665 -3.604076 0.639156 11 6 0 3.113645 -2.340019 1.192239 12 6 0 2.571534 -1.223868 0.566909 13 6 0 -2.954980 -1.687426 0.974221 14 6 0 -4.327098 -1.766612 1.159597 15 6 0 -5.173280 -0.955782 0.411088 16 6 0 -4.649447 -0.044313 -0.501402 17 6 0 -3.280928 0.036097 -0.690337 18 6 0 2.945197 3.247491 1.185901 19 8 0 0.150324 3.627539 -0.313084 20 6 0 -0.378025 0.556874 1.902726 21 7 0 0.312162 1.454670 1.618142 22 6 0 -1.162187 3.399152 -0.725915 23 1 0 -0.394528 -1.535691 0.307432 24 1 0 1.168862 -2.772982 -2.126814 25 1 0 2.122383 -4.752272 -0.983955 26 1 0 3.371222 -4.469161 1.134945 27 1 0 3.662213 -2.218939 2.118382 28 1 0 2.685889 -0.232700 0.986715 29 1 0 -2.284532 -2.303787 1.563034 30 1 0 -4.737250 -2.458775 1.885265 31 1 0 -6.246508 -1.026910 0.547248 32 1 0 -5.311797 0.597447 -1.070084 33 1 0 -2.852338 0.730470 -1.402656 34 1 0 2.737918 3.967531 1.984907 35 1 0 3.570868 3.757498 0.447358 36 1 0 3.548151 2.445755 1.626846 37 1 0 -1.730179 2.794110 -0.002401 38 1 0 -1.199117 2.873663 -1.692195 39 1 0 -1.685080 4.354839 -0.847592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796019 0.000000 3 N 2.784421 1.683512 0.000000 4 C 2.952911 2.606816 1.283267 0.000000 5 C 4.392753 3.969999 2.386276 1.461342 0.000000 6 Al 4.157439 3.237899 3.531927 4.129559 5.034109 7 O 2.622346 1.532089 2.586233 3.444255 4.706815 8 C 1.391482 2.719393 3.426444 3.413245 4.697892 9 C 2.393328 4.020543 4.665569 4.399726 5.565615 10 C 2.751847 4.546724 5.266733 4.912719 6.093144 11 C 2.385109 4.061881 4.875622 4.612975 5.869200 12 C 1.386098 2.783381 3.705726 3.679662 5.048157 13 C 5.091179 5.073517 3.637847 2.469125 1.395701 14 C 6.459652 6.332884 4.790492 3.740413 2.408536 15 C 7.134810 6.669998 5.011943 4.232188 2.773444 16 C 6.663464 5.882811 4.201679 3.742861 2.404825 17 C 5.351621 4.502536 2.821383 2.478018 1.395485 18 C 5.102046 4.591841 5.295938 5.829014 6.829616 19 O 5.326425 3.959569 3.812646 4.578933 5.139283 20 C 3.906050 3.771311 3.102259 2.612649 3.093523 21 N 3.949625 3.545862 3.238377 3.204143 3.891420 22 C 5.682356 4.195278 3.525164 4.235951 4.454483 23 H 2.452088 2.819187 2.085268 1.091897 2.181194 24 H 2.156762 2.827468 3.351016 3.480030 4.635191 25 H 3.378077 4.862244 5.395320 5.083688 6.111303 26 H 3.835555 5.630323 6.306406 5.862514 6.950967 27 H 3.368562 4.924305 5.715574 5.407457 6.594245 28 H 2.145375 2.929939 3.832425 3.921100 5.236141 29 H 4.779751 5.136712 3.954300 2.675870 2.149911 30 H 7.146156 7.214612 5.744150 4.610875 3.391673 31 H 8.211056 7.738652 6.073410 5.315617 3.857510 32 H 7.471900 6.503264 4.857474 4.615153 3.387578 33 H 5.243994 4.070851 2.491813 2.676602 2.140989 34 H 6.030301 5.525305 6.022240 6.454378 7.300407 35 H 5.536350 4.888307 5.785038 6.490922 7.549312 36 H 4.759903 4.646070 5.493744 5.889581 6.989312 37 H 5.565922 4.291990 3.291639 3.681708 3.665307 38 H 5.374768 3.728342 3.045545 3.960732 4.243098 39 H 6.772815 5.249639 4.559937 5.241703 5.285322 6 7 8 9 10 6 Al 0.000000 7 O 1.899450 0.000000 8 C 5.498633 3.889425 0.000000 9 C 6.489269 5.007527 1.387033 0.000000 10 C 6.401095 5.165418 2.403627 1.391257 0.000000 11 C 5.297559 4.293608 2.785820 2.414462 1.389828 12 C 4.012516 2.910015 2.429026 2.797001 2.410670 13 C 6.031298 5.796700 5.233277 5.804164 6.214115 14 C 7.127095 7.037986 6.538938 7.079359 7.520290 15 C 7.355694 7.347405 7.268713 7.990995 8.543944 16 C 6.550153 6.521031 6.909618 7.835220 8.466032 17 C 5.340804 5.160310 5.693435 6.709373 7.334938 18 C 1.944310 3.087396 6.486869 7.260045 6.873347 19 O 1.719870 2.935776 6.536926 7.688978 7.811693 20 C 2.992049 3.495008 4.927301 5.620919 5.473908 21 N 1.890495 2.818173 5.174528 5.975335 5.787048 22 C 2.830413 3.638784 6.720841 7.936609 8.233547 23 H 4.439226 3.650391 2.816934 3.561062 3.943581 24 H 5.932035 4.237531 1.085397 2.151411 3.391444 25 H 7.510160 5.976638 2.143106 1.083282 2.152275 26 H 7.378835 6.215339 3.384162 2.145813 1.083711 27 H 5.608026 4.892624 3.869018 3.395689 2.149121 28 H 3.185234 2.480171 3.404781 3.879345 3.399262 29 H 6.144358 5.842550 4.864378 5.208152 5.468978 30 H 7.976194 7.914951 7.145572 7.509721 7.868103 31 H 8.344355 8.404911 8.305147 8.989781 9.548018 32 H 7.046018 7.086627 7.740215 8.741795 9.422128 33 H 4.886319 4.659801 5.686893 6.850704 7.522348 34 H 2.539900 4.041993 7.421153 8.154420 7.693104 35 H 2.578423 3.373839 6.880191 7.705245 7.390479 36 H 2.562045 3.265479 6.115249 6.711043 6.159365 37 H 3.051217 3.899586 6.556342 7.690754 7.951178 38 H 3.284871 3.496738 6.270919 7.566987 8.036405 39 H 3.691892 4.652813 7.800066 9.027390 9.327797 11 12 13 14 15 11 C 0.000000 12 C 1.389501 0.000000 13 C 6.107505 5.560859 0.000000 14 C 7.462876 6.945285 1.386846 0.000000 15 C 8.437976 7.751020 2.402764 1.390588 0.000000 16 C 8.270688 7.394269 2.783613 2.414361 1.392054 17 C 7.076763 6.117147 2.418166 2.786842 2.403739 18 C 5.590052 4.529440 7.694824 8.833357 9.174831 19 O 6.830741 5.492978 6.288794 7.163307 7.062013 20 C 4.592226 3.695315 3.541144 4.641767 5.244767 21 N 4.735965 3.658472 4.578387 5.666538 6.112065 22 C 7.409463 6.081479 5.654896 6.344835 6.028855 23 H 3.706360 2.993675 2.650198 4.030461 4.814926 24 H 3.871144 3.409309 5.272659 6.482196 7.068659 25 H 3.396673 3.880277 6.245587 7.423260 8.341834 26 H 2.145432 3.390294 6.912649 8.158953 9.266948 27 H 1.083203 2.141685 6.736383 8.059339 9.087153 28 H 2.160095 1.082465 5.825443 7.180861 7.913326 29 H 5.411018 5.073448 1.084482 2.150208 3.389537 30 H 7.882318 7.528704 2.145102 1.083470 2.149955 31 H 9.473791 8.820263 3.384190 2.146221 1.084166 32 H 9.205155 8.254929 3.867094 3.395568 2.150716 33 H 7.194048 6.092373 3.392095 3.869817 3.394097 34 H 6.368255 5.384146 8.087590 9.136519 9.450025 35 H 6.159838 5.082024 8.515367 9.664416 9.933602 36 H 4.825071 3.942510 7.733034 8.943260 9.439909 37 H 7.158845 5.913797 4.747430 5.375352 5.107603 38 H 7.355430 6.009254 5.567438 6.280855 5.906134 39 H 8.485858 7.158321 6.437438 6.962846 6.477230 16 17 18 19 20 16 C 0.000000 17 C 1.383838 0.000000 18 C 8.447579 7.252445 0.000000 19 O 6.046137 4.981392 3.194168 0.000000 20 C 4.938249 3.927089 4.335558 3.823344 0.000000 21 N 5.599731 4.500191 3.214640 2.911561 1.167641 22 C 4.906001 3.974980 4.533062 1.394732 3.950090 23 H 4.580694 3.434729 5.899517 5.228848 2.631362 24 H 6.628750 5.454817 7.097574 6.730060 5.451422 25 H 8.261684 7.225681 8.329557 8.634832 6.540031 26 H 9.305270 8.238938 7.728571 8.833320 6.317228 27 H 8.981979 7.821847 5.591555 7.240628 4.906645 28 H 7.487131 6.203842 3.495517 4.797917 3.293945 29 H 3.867808 3.397873 7.636032 6.680492 3.454496 30 H 3.396103 3.870270 9.595341 8.109522 5.300687 31 H 2.148433 3.384711 10.157058 7.957609 6.227743 32 H 1.083496 2.140970 8.960478 6.292001 5.760326 33 H 2.154565 1.083163 6.829893 4.312326 4.132543 34 H 8.766401 7.670698 1.095368 3.477356 4.620437 35 H 9.106453 7.879738 1.094083 3.506463 5.287329 36 H 8.827825 7.603427 1.095794 4.087196 4.365643 37 H 4.102167 3.238010 4.845282 2.080246 3.234665 38 H 4.673045 3.659158 5.059499 2.071538 4.354901 39 H 5.316000 4.606841 5.176947 2.045329 4.867975 21 22 23 24 25 21 N 0.000000 22 C 3.383684 0.000000 23 H 3.340603 5.099979 0.000000 24 H 5.712414 6.744743 3.146527 0.000000 25 H 6.969501 8.792082 4.283564 2.476473 0.000000 26 H 6.684542 9.269572 4.844677 4.285614 2.475781 27 H 4.996847 7.932705 4.494832 4.954337 4.291078 28 H 2.980016 5.561577 3.412943 4.295168 4.962622 29 H 4.568573 6.246796 2.395543 5.075535 5.648286 30 H 6.393980 7.342660 4.711781 7.146864 7.781203 31 H 7.093744 6.860123 5.878949 8.073852 9.287693 32 H 6.292083 5.018692 5.534199 7.380746 9.159364 33 H 4.434382 3.230550 3.755092 5.382252 7.415094 34 H 3.511876 4.783559 6.550694 8.050013 9.231901 35 H 4.158474 4.889457 6.615269 7.419108 8.750026 36 H 3.384368 5.350863 5.756516 6.854648 7.788498 37 H 2.931112 1.100983 4.541710 6.626468 8.529570 38 H 3.905872 1.100546 4.907980 6.138471 8.347985 39 H 4.298814 1.096156 6.139865 7.783780 9.871922 26 27 28 29 30 26 H 0.000000 27 H 2.472918 0.000000 28 H 4.294096 2.485765 0.000000 29 H 6.071216 5.973222 5.415407 0.000000 30 H 8.387606 8.406119 7.801653 2.478644 0.000000 31 H 10.232067 10.103075 8.978397 4.284797 2.473537 32 H 10.292108 9.931324 8.299551 4.951242 4.290068 33 H 8.497546 7.970953 6.108088 4.280705 4.953242 34 H 8.503016 6.256560 4.317526 8.045645 9.858269 35 H 8.257757 6.206324 4.122592 8.501154 10.475421 36 H 6.934648 4.691907 2.885721 7.522128 9.631670 37 H 8.948349 7.662001 5.444408 5.361571 6.340233 38 H 9.099329 8.005475 5.649718 6.211331 7.331542 39 H 10.361449 8.978034 6.596632 7.106881 7.950445 31 32 33 34 35 31 H 0.000000 32 H 2.475476 0.000000 33 H 4.290793 2.485406 0.000000 34 H 10.379365 9.245991 7.294183 0.000000 35 H 10.921602 9.549361 7.337780 1.761243 0.000000 36 H 10.447979 9.443959 7.286037 1.760819 1.764193 37 H 5.941341 4.335120 2.734696 5.028937 5.406616 38 H 6.760601 4.741553 2.722177 5.497079 5.302038 39 H 7.191343 5.226908 3.847938 5.266496 5.445980 36 37 38 39 36 H 0.000000 37 H 5.535030 0.000000 38 H 5.808244 1.773065 0.000000 39 H 6.095420 1.775459 1.772963 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2803113 0.2162722 0.1454343 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2046.8148175871 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2046.7838687679 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46036626 A.U. after 6 cycles Convg = 0.9881D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12277317D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203730 -0.000073870 0.000277113 2 16 0.001326833 -0.000459920 -0.000969766 3 7 -0.000008004 0.000656455 -0.001021386 4 6 -0.000607052 -0.000894569 -0.002769306 5 6 -0.000333230 -0.000775841 -0.002273908 6 13 -0.001142016 -0.000050571 0.000426319 7 8 -0.000440674 0.000443018 -0.001328168 8 6 0.000248636 -0.000055354 0.000033118 9 6 0.000309006 -0.000024468 0.000016801 10 6 0.000151584 0.000034745 0.000110214 11 6 -0.000269911 -0.000003403 0.000321438 12 6 -0.000564207 -0.000045722 0.000479959 13 6 0.000301933 -0.000505537 -0.001622051 14 6 0.000471946 0.000220249 0.000061512 15 6 0.000015224 0.000527981 0.000964248 16 6 -0.000643355 0.000255256 0.000245601 17 6 -0.000866735 -0.000397201 -0.001394006 18 6 0.000105073 0.000004797 -0.000928996 19 8 0.000473406 0.000322237 -0.001178220 20 6 0.001464491 0.001553025 0.010838874 21 7 0.000202945 -0.000893956 -0.000107138 22 6 0.000024592 0.000086897 0.000142413 23 1 -0.000029705 -0.000023276 -0.000170532 24 1 0.000047948 -0.000002907 -0.000013503 25 1 0.000048996 -0.000000374 -0.000008956 26 1 0.000028628 0.000007429 0.000003476 27 1 -0.000035790 0.000000241 0.000034274 28 1 -0.000084973 -0.000009993 0.000063799 29 1 0.000056030 -0.000059325 -0.000189364 30 1 0.000083660 0.000047011 0.000056890 31 1 0.000011663 0.000090044 0.000186107 32 1 -0.000085898 0.000047395 0.000088276 33 1 -0.000117725 -0.000036987 -0.000148106 34 1 0.000084264 0.000023167 -0.000078711 35 1 -0.000047521 -0.000024011 -0.000142732 36 1 0.000038310 0.000005661 -0.000108309 37 1 0.000065780 -0.000038759 0.000023249 38 1 -0.000050132 0.000050729 -0.000009880 39 1 -0.000030291 -0.000000291 0.000089359 ------------------------------------------------------------------- Cartesian Forces: Max 0.010838874 RMS 0.001160001 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000184 Magnitude of corrector gradient = 0.0125318356 Magnitude of analytic gradient = 0.0125473271 Magnitude of difference = 0.0000329302 Angle between gradients (degrees)= 0.1328 Pt 62 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17242 NET REACTION COORDINATE UP TO THIS POINT = 3.62013 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.872471 -1.403649 -0.616109 2 16 0 1.149330 -0.016769 -1.498713 3 7 0 -0.496564 -0.036571 -1.141532 4 6 0 -0.995419 -0.807314 -0.245616 5 6 0 -2.431035 -0.805152 0.025242 6 13 0 1.279444 2.573125 0.441613 7 8 0 1.742399 1.210086 -0.799404 8 6 0 1.709160 -2.659908 -1.191904 9 6 0 2.245486 -3.766881 -0.550988 10 6 0 2.946981 -3.603995 0.639393 11 6 0 3.113056 -2.340020 1.192929 12 6 0 2.570331 -1.223960 0.567932 13 6 0 -2.954327 -1.688482 0.970803 14 6 0 -4.326092 -1.766154 1.159718 15 6 0 -5.173236 -0.954659 0.413125 16 6 0 -4.650799 -0.043774 -0.500893 17 6 0 -3.282741 0.035271 -0.693278 18 6 0 2.945392 3.247480 1.183936 19 8 0 0.151058 3.628028 -0.314925 20 6 0 -0.375013 0.560008 1.925598 21 7 0 0.312593 1.453113 1.617887 22 6 0 -1.162142 3.399341 -0.725619 23 1 0 -0.395242 -1.536026 0.303372 24 1 0 1.170079 -2.773052 -2.127153 25 1 0 2.123632 -4.752269 -0.984184 26 1 0 3.371938 -4.468966 1.135038 27 1 0 3.661286 -2.218925 2.119263 28 1 0 2.683745 -0.232932 0.988330 29 1 0 -2.283100 -2.305253 1.558271 30 1 0 -4.735136 -2.457608 1.886675 31 1 0 -6.246210 -1.024643 0.551935 32 1 0 -5.313970 0.598628 -1.067882 33 1 0 -2.855288 0.729549 -1.406393 34 1 0 2.739977 3.968084 1.982913 35 1 0 3.569670 3.756896 0.443779 36 1 0 3.549095 2.445893 1.624129 37 1 0 -1.728558 2.793157 -0.001823 38 1 0 -1.200381 2.874936 -1.692443 39 1 0 -1.685835 4.354844 -0.845370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.795928 0.000000 3 N 2.785193 1.684321 0.000000 4 C 2.952570 2.606753 1.282796 0.000000 5 C 4.392003 3.970265 2.386264 1.460946 0.000000 6 Al 4.157546 3.238726 3.531440 4.132149 5.035254 7 O 2.623381 1.531645 2.585374 3.445610 4.707311 8 C 1.391545 2.719140 3.427776 3.412083 4.697103 9 C 2.393375 4.020333 4.667204 4.399517 5.565405 10 C 2.751796 4.546563 5.268417 4.913978 6.093748 11 C 2.385049 4.061853 4.876981 4.614994 5.869945 12 C 1.386091 2.783447 3.706482 3.681036 5.048126 13 C 5.088949 5.072784 3.637495 2.468493 1.395776 14 C 6.458108 6.333076 4.790876 3.740016 2.408693 15 C 7.134627 6.671552 5.013094 4.231998 2.773531 16 C 6.664502 5.885395 4.203348 3.742989 2.404967 17 C 5.352818 4.504963 2.822920 2.478345 1.395702 18 C 5.101404 4.591053 5.295267 5.832235 6.831717 19 O 5.326514 3.960107 3.812084 4.581645 5.141595 20 C 3.920128 3.792387 3.126974 2.639819 3.114842 21 N 3.947789 3.545966 3.238563 3.208281 3.894069 22 C 5.682392 4.196473 3.524411 4.237233 4.455518 23 H 2.450610 2.818041 2.084798 1.092072 2.180823 24 H 2.156820 2.827094 3.352234 3.477597 4.633946 25 H 3.378138 4.861991 5.397035 5.082974 6.110946 26 H 3.835504 5.630159 6.308265 5.864103 6.951955 27 H 3.368500 4.924344 5.716920 5.410194 6.595457 28 H 2.145452 2.930280 3.832654 3.922854 5.236024 29 H 4.775938 5.134577 3.953172 2.675061 2.149968 30 H 7.143894 7.214256 5.744297 4.610382 3.391817 31 H 8.211026 7.740476 6.074746 5.315461 3.857608 32 H 7.473831 6.506810 4.859661 4.615483 3.387748 33 H 5.246598 4.074614 2.494127 2.677399 2.141233 34 H 6.030173 5.525480 6.022841 6.459408 7.304493 35 H 5.534896 4.885885 5.782549 6.492097 7.549564 36 H 4.759066 4.644967 5.493530 5.893378 6.991973 37 H 5.563985 4.291690 3.290001 3.682434 3.666338 38 H 5.376542 3.731036 3.045609 3.961601 4.243583 39 H 6.773060 5.251287 4.559233 5.242543 5.285721 6 7 8 9 10 6 Al 0.000000 7 O 1.900612 0.000000 8 C 5.498879 3.889989 0.000000 9 C 6.489543 5.008493 1.387014 0.000000 10 C 6.401298 5.166869 2.403570 1.391271 0.000000 11 C 5.297698 4.295503 2.785800 2.414510 1.389826 12 C 4.012505 2.911985 2.429112 2.797133 2.410714 13 C 6.030436 5.796082 5.231547 5.802900 6.213249 14 C 7.125100 7.037240 6.538592 7.079199 7.519707 15 C 7.354125 7.347269 7.269895 7.992218 8.544478 16 C 6.550135 6.521829 6.911637 7.837269 8.467685 17 C 5.342492 5.161733 5.694883 6.711028 7.336873 18 C 1.944525 3.087362 6.486148 7.259552 6.873081 19 O 1.720008 2.934882 6.537194 7.689410 7.812175 20 C 2.998680 3.511648 4.942717 5.632269 5.479862 21 N 1.890198 2.818990 5.173225 5.973979 5.785481 22 C 2.829560 3.637944 6.721331 7.937075 8.233764 23 H 4.439460 3.650583 2.815576 3.560911 3.944599 24 H 5.932295 4.237435 1.085403 2.151393 3.391404 25 H 7.510456 5.977387 2.143107 1.083281 2.152310 26 H 7.379053 6.216840 3.384108 2.145811 1.083710 27 H 5.608157 4.894779 3.868991 3.395718 2.149109 28 H 3.185109 2.482827 3.404915 3.879480 3.399282 29 H 6.143063 5.841308 4.860800 5.205134 5.466701 30 H 7.973184 7.913625 7.144755 7.509027 7.866692 31 H 8.342156 8.404641 8.306803 8.991396 9.548584 32 H 7.046299 7.087899 7.743242 8.744726 9.424445 33 H 4.889776 4.662411 5.689342 6.853284 7.525369 34 H 2.540605 4.042648 7.421072 8.154437 7.693132 35 H 2.578072 3.372042 6.878396 7.703911 7.389772 36 H 2.562391 3.265714 6.114295 6.710372 6.159009 37 H 3.048463 3.897408 6.555159 7.689519 7.949552 38 H 3.285547 3.497027 6.272994 7.569058 8.038322 39 H 3.691033 4.652354 7.800821 9.027976 9.327949 11 12 13 14 15 11 C 0.000000 12 C 1.389519 0.000000 13 C 6.106307 5.558771 0.000000 14 C 7.461323 6.942970 1.386889 0.000000 15 C 8.437414 7.749795 2.402719 1.390532 0.000000 16 C 8.271592 7.394589 2.783698 2.414469 1.392150 17 C 7.078560 6.118396 2.418335 2.786988 2.403759 18 C 5.590022 4.529228 7.695182 8.832417 9.174107 19 O 6.831154 5.493096 6.289817 7.163563 7.062519 20 C 4.594953 3.701466 3.552492 4.648508 5.254021 21 N 4.734030 3.656023 4.578330 5.664891 6.110903 22 C 7.409346 6.081081 5.654708 6.344085 6.028510 23 H 3.707542 2.993660 2.649080 4.029624 4.814485 24 H 3.871126 3.409381 5.271086 6.482689 7.070871 25 H 3.396723 3.880409 6.244552 7.423754 8.343776 26 H 2.145410 3.390317 6.912286 8.158766 9.267768 27 H 1.083197 2.141674 6.735478 8.057539 9.086146 28 H 2.160089 1.082466 5.822954 7.177601 7.910999 29 H 5.408621 5.070085 1.084468 2.150183 3.389447 30 H 7.879672 7.525345 2.145147 1.083463 2.149915 31 H 9.472959 8.818808 3.384172 2.146181 1.084176 32 H 9.206612 8.255903 3.867173 3.395630 2.150788 33 H 7.197212 6.095204 3.392307 3.869977 3.394125 34 H 6.368315 5.384075 8.089883 9.137202 9.450745 35 H 6.159717 5.081635 8.514250 9.662283 9.931672 36 H 4.825042 3.942252 7.733977 8.942907 9.439775 37 H 7.156686 5.911200 4.746957 5.374353 5.107261 38 H 7.357097 6.010700 5.567225 6.280494 5.906165 39 H 8.485589 7.157892 6.436563 6.961174 6.475847 16 17 18 19 20 16 C 0.000000 17 C 1.383778 0.000000 18 C 8.448261 7.254782 0.000000 19 O 6.047689 4.984178 3.193698 0.000000 20 C 4.953257 3.948258 4.335627 3.835289 0.000000 21 N 5.600461 4.503131 3.215540 2.914123 1.168386 22 C 4.906757 3.976802 4.532251 1.394798 3.963627 23 H 4.580767 3.435104 5.900606 5.229550 2.650544 24 H 6.631463 5.456215 7.096608 6.730260 5.470044 25 H 8.264164 7.227311 8.328987 8.635296 6.552125 26 H 9.307143 8.241095 7.728381 8.833900 6.321013 27 H 8.982609 7.823765 5.591863 7.241121 4.904251 28 H 7.486595 6.204732 3.495711 4.797916 3.295941 29 H 3.867874 3.398059 7.636105 6.681153 3.462000 30 H 3.396203 3.870407 9.593351 8.109063 5.302659 31 H 2.148462 3.384688 10.155589 7.957627 6.234502 32 H 1.083491 2.140932 8.961259 6.293706 5.775441 33 H 2.154487 1.083177 6.833569 4.316318 4.157244 34 H 8.768573 7.674774 1.095367 3.478247 4.617513 35 H 9.105691 7.880288 1.094103 3.504162 5.289273 36 H 8.829067 7.606278 1.095797 4.087057 4.364180 37 H 4.103259 3.240298 4.843370 2.080384 3.245611 38 H 4.673760 3.660362 5.059623 2.071495 4.373825 39 H 5.315779 4.607815 5.176156 2.045436 4.878248 21 22 23 24 25 21 N 0.000000 22 C 3.384475 0.000000 23 H 3.341246 5.099491 0.000000 24 H 5.711486 6.745516 3.144505 0.000000 25 H 6.968313 8.792719 4.283310 2.476477 0.000000 26 H 6.683094 9.269854 4.846179 4.285581 2.475810 27 H 4.994896 7.932448 4.496579 4.954313 4.291107 28 H 2.976819 5.560745 3.412826 4.295303 4.962755 29 H 4.567985 6.246206 2.393844 5.072044 5.645462 30 H 6.391053 7.341268 4.710716 7.147159 7.781388 31 H 7.091785 6.859411 5.878531 8.076867 9.290269 32 H 6.292990 5.019842 5.534526 7.384658 9.162807 33 H 4.439064 3.233881 3.756056 5.384356 7.417428 34 H 3.514330 4.783947 6.553295 8.049853 9.231906 35 H 4.158666 4.887268 6.614776 7.416735 8.748485 36 H 3.385350 5.350340 5.758287 6.853409 7.787733 37 H 2.930098 1.100985 4.540121 6.625843 8.528648 38 H 3.907551 1.100551 4.907964 6.140669 8.350146 39 H 4.298999 1.096166 6.139022 7.784992 9.872730 26 27 28 29 30 26 H 0.000000 27 H 2.472874 0.000000 28 H 4.294079 2.485712 0.000000 29 H 6.069616 5.971422 5.411921 0.000000 30 H 8.386607 8.403033 7.797179 2.478617 0.000000 31 H 10.232895 10.101549 8.975597 4.284730 2.473512 32 H 10.294580 9.932358 8.299576 4.951301 4.290109 33 H 8.500693 7.974302 6.110807 4.280964 4.953392 34 H 8.503063 6.256715 4.317510 8.047756 9.857794 35 H 8.257224 6.206938 4.123122 8.499804 10.472431 36 H 6.934398 4.692363 2.886031 7.522780 9.630251 37 H 8.946840 7.659659 5.441143 5.360521 6.338491 38 H 9.101299 8.007018 5.650825 6.210779 7.330798 39 H 10.361598 8.977482 6.595709 7.105709 7.948069 31 32 33 34 35 31 H 0.000000 32 H 2.475457 0.000000 33 H 4.290756 2.485326 0.000000 34 H 10.379141 9.248062 7.299486 0.000000 35 H 10.919080 9.548762 7.339486 1.761228 0.000000 36 H 10.447115 9.445276 7.290132 1.760813 1.764194 37 H 5.940658 4.336776 2.738761 5.028661 5.403571 38 H 6.760498 4.742707 2.724560 5.498149 5.300443 39 H 7.189462 5.227049 3.850341 5.266553 5.444243 36 37 38 39 36 H 0.000000 37 H 5.533347 0.000000 38 H 5.808722 1.773092 0.000000 39 H 6.094835 1.775462 1.772943 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2800996 0.2161485 0.1454235 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2046.1969838341 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2046.1660459096 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46096579 A.U. after 10 cycles Convg = 0.8280D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12355044D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000195104 -0.000053814 0.000266283 2 16 0.001198094 -0.000382093 -0.000951834 3 7 0.000039745 0.000626823 -0.001053469 4 6 -0.000457666 -0.000604194 -0.002281006 5 6 -0.000347053 -0.000699761 -0.002165769 6 13 -0.001124880 -0.000211237 0.000329736 7 8 -0.000368292 0.000429644 -0.001246840 8 6 0.000252172 -0.000037822 0.000035783 9 6 0.000317953 -0.000010773 0.000016222 10 6 0.000144263 0.000039669 0.000118478 11 6 -0.000289535 -0.000001094 0.000335759 12 6 -0.000555846 -0.000041931 0.000475282 13 6 0.000300184 -0.000466487 -0.001575148 14 6 0.000475002 0.000209204 0.000041158 15 6 0.000026585 0.000536312 0.000954528 16 6 -0.000603154 0.000233396 0.000229206 17 6 -0.000824826 -0.000385094 -0.001350026 18 6 0.000057187 -0.000024715 -0.000907244 19 8 0.000419236 0.000255161 -0.001072501 20 6 0.002171790 0.002369244 0.009742941 21 7 -0.000606421 -0.001917060 0.000319097 22 6 0.000008717 0.000096353 0.000128353 23 1 -0.000045507 -0.000055813 -0.000224160 24 1 0.000049179 -0.000001572 -0.000012665 25 1 0.000051182 0.000001236 -0.000009504 26 1 0.000028278 0.000007975 0.000004349 27 1 -0.000038816 0.000000369 0.000036985 28 1 -0.000086953 -0.000009950 0.000065776 29 1 0.000054517 -0.000062207 -0.000189991 30 1 0.000086744 0.000044975 0.000051556 31 1 0.000018374 0.000092615 0.000187199 32 1 -0.000082479 0.000043730 0.000085805 33 1 -0.000118850 -0.000038509 -0.000148383 34 1 0.000079154 0.000019890 -0.000082641 35 1 -0.000054946 -0.000026470 -0.000143164 36 1 0.000036467 0.000006247 -0.000108958 37 1 0.000061857 -0.000034871 0.000017766 38 1 -0.000050138 0.000052728 -0.000007593 39 1 -0.000026215 -0.000000103 0.000088634 ------------------------------------------------------------------- Cartesian Forces: Max 0.009742941 RMS 0.001088938 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.872466 -1.403634 -0.616101 2 16 0 1.149313 -0.016755 -1.498730 3 7 0 -0.496523 -0.036561 -1.141589 4 6 0 -0.995348 -0.807124 -0.245433 5 6 0 -2.431048 -0.805122 0.025206 6 13 0 1.279412 2.573050 0.441596 7 8 0 1.742421 1.210100 -0.799403 8 6 0 1.709179 -2.659895 -1.191898 9 6 0 2.245515 -3.766869 -0.550987 10 6 0 2.946987 -3.603991 0.639409 11 6 0 3.113023 -2.340019 1.192963 12 6 0 2.570299 -1.223961 0.567960 13 6 0 -2.954311 -1.688488 0.970732 14 6 0 -4.326059 -1.766151 1.159703 15 6 0 -5.173224 -0.954613 0.413189 16 6 0 -4.650809 -0.043780 -0.500890 17 6 0 -3.282764 0.035253 -0.693336 18 6 0 2.945354 3.247452 1.183890 19 8 0 0.151049 3.627998 -0.314909 20 6 0 -0.374804 0.560164 1.925514 21 7 0 0.312452 1.452890 1.618011 22 6 0 -1.162154 3.399354 -0.725617 23 1 0 -0.395303 -1.536343 0.302956 24 1 0 1.170125 -2.773041 -2.127160 25 1 0 2.123694 -4.752253 -0.984201 26 1 0 3.371959 -4.468958 1.135050 27 1 0 3.661218 -2.218924 2.119319 28 1 0 2.683660 -0.232946 0.988403 29 1 0 -2.283065 -2.305320 1.558112 30 1 0 -4.735052 -2.457610 1.886678 31 1 0 -6.246179 -1.024521 0.552123 32 1 0 -5.314005 0.598628 -1.067842 33 1 0 -2.855380 0.729504 -1.406517 34 1 0 2.740010 3.968099 1.982832 35 1 0 3.569529 3.756839 0.443621 36 1 0 3.549131 2.445899 1.624031 37 1 0 -1.728561 2.793138 -0.001849 38 1 0 -1.200415 2.875003 -1.692462 39 1 0 -1.685832 4.354868 -0.845294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.795945 0.000000 3 N 2.785163 1.684256 0.000000 4 C 2.952555 2.606724 1.282844 0.000000 5 C 4.392007 3.970251 2.386312 1.460987 0.000000 6 Al 4.157458 3.238655 3.531359 4.131842 5.035171 7 O 2.623379 1.531668 2.585367 3.445498 4.707328 8 C 1.391545 2.719152 3.427759 3.412188 4.697127 9 C 2.393384 4.020353 4.667203 4.399620 5.565446 10 C 2.751813 4.546596 5.268422 4.914002 6.093781 11 C 2.385060 4.061887 4.876974 4.614918 5.869948 12 C 1.386093 2.783479 3.706464 3.680924 5.048117 13 C 5.088906 5.072738 3.637511 2.468480 1.395765 14 C 6.458066 6.333038 4.790906 3.740024 2.408678 15 C 7.134621 6.671544 5.013152 4.232043 2.773519 16 C 6.664503 5.885392 4.203409 3.743040 2.404945 17 C 5.352827 4.504961 2.822982 2.478404 1.395691 18 C 5.101338 4.590997 5.295197 5.831953 6.831662 19 O 5.326472 3.960074 3.812052 4.581414 5.141542 20 C 3.920017 3.792258 3.126982 2.639614 3.115015 21 N 3.947737 3.546022 3.238564 3.207870 3.893898 22 C 5.682394 4.196472 3.524430 4.237081 4.455496 23 H 2.450522 2.817989 2.084778 1.092037 2.180845 24 H 2.156817 2.827096 3.352221 3.477787 4.633987 25 H 3.378145 4.862006 5.397041 5.083134 6.111008 26 H 3.835521 5.630192 6.308278 5.864140 6.952002 27 H 3.368509 4.924377 5.716908 5.410068 6.595441 28 H 2.145455 2.930323 3.832623 3.922644 5.235969 29 H 4.775844 5.134495 3.953149 2.674992 2.149952 30 H 7.143813 7.214189 5.744302 4.610356 3.391788 31 H 8.211022 7.740472 6.074807 5.315504 3.857591 32 H 7.473854 6.506831 4.859737 4.615549 3.387730 33 H 5.246672 4.074675 2.494243 2.677510 2.141254 34 H 6.030141 5.525455 6.022828 6.459166 7.304505 35 H 5.534755 4.885712 5.782348 6.491737 7.549403 36 H 4.759022 4.644935 5.493503 5.893161 6.991990 37 H 5.563955 4.291656 3.290004 3.682230 3.666292 38 H 5.376605 3.731088 3.045674 3.961565 4.243602 39 H 6.773061 5.251296 4.559265 5.242400 5.285699 6 7 8 9 10 6 Al 0.000000 7 O 1.900550 0.000000 8 C 5.498793 3.889990 0.000000 9 C 6.489465 5.008497 1.387017 0.000000 10 C 6.401233 5.166879 2.403574 1.391270 0.000000 11 C 5.297635 4.295512 2.785796 2.414504 1.389826 12 C 4.012437 2.911995 2.429101 2.797126 2.410715 13 C 6.030348 5.796074 5.231514 5.802886 6.213231 14 C 7.125002 7.037231 6.538571 7.079190 7.519679 15 C 7.354028 7.347279 7.269922 7.992254 8.544484 16 C 6.550084 6.521864 6.911657 7.837295 8.467697 17 C 5.342465 5.161782 5.694900 6.711056 7.336900 18 C 1.944526 3.087280 6.486081 7.259496 6.873044 19 O 1.720005 2.934864 6.537161 7.689381 7.812148 20 C 2.998358 3.511442 4.942674 5.632259 5.479831 21 N 1.890429 2.819157 5.173146 5.973874 5.785369 22 C 2.829560 3.637970 6.721344 7.937094 8.233783 23 H 4.439707 3.650754 2.815280 3.560673 3.944525 24 H 5.932213 4.237438 1.085402 2.151391 3.391404 25 H 7.510378 5.977389 2.143111 1.083280 2.152307 26 H 7.378991 6.216848 3.384114 2.145815 1.083710 27 H 5.608099 4.894786 3.868988 3.395715 2.149110 28 H 3.185048 2.482854 3.404909 3.879472 3.399277 29 H 6.142992 5.841283 4.860689 5.205042 5.466627 30 H 7.973053 7.913582 7.144695 7.508974 7.866613 31 H 8.342018 8.404635 8.306852 8.991452 9.548591 32 H 7.046268 7.087955 7.743287 8.744773 9.424474 33 H 4.889856 4.662545 5.689401 6.853352 7.525454 34 H 2.540653 4.042595 7.421040 8.154416 7.693126 35 H 2.577983 3.371841 6.878248 7.703794 7.389703 36 H 2.562410 3.265644 6.114246 6.710335 6.158995 37 H 3.048440 3.897412 6.555139 7.689508 7.949543 38 H 3.285563 3.497104 6.273069 7.569139 8.038404 39 H 3.691020 4.652374 7.800842 9.027997 9.327958 11 12 13 14 15 11 C 0.000000 12 C 1.389520 0.000000 13 C 6.106261 5.558716 0.000000 14 C 7.461258 6.942902 1.386880 0.000000 15 C 8.437375 7.749752 2.402708 1.390527 0.000000 16 C 8.271574 7.394570 2.783674 2.414455 1.392147 17 C 7.078569 6.118401 2.418323 2.786983 2.403762 18 C 5.589994 4.529190 7.695127 8.832341 9.174019 19 O 6.831120 5.493062 6.289766 7.163506 7.062459 20 C 4.594848 3.701309 3.552731 4.648723 5.254190 21 N 4.733923 3.655956 4.578096 5.664632 6.110672 22 C 7.409352 6.081084 5.654693 6.344066 6.028481 23 H 3.707609 2.993761 2.649074 4.029599 4.814467 24 H 3.871121 3.409371 5.271069 6.482696 7.070936 25 H 3.396717 3.880401 6.244562 7.423776 8.343847 26 H 2.145409 3.390318 6.912286 8.158753 9.267786 27 H 1.083198 2.141675 6.735416 8.057447 9.086073 28 H 2.160082 1.082466 5.822854 7.177480 7.910898 29 H 5.408540 5.069999 1.084466 2.150176 3.389436 30 H 7.879553 7.525228 2.145121 1.083458 2.149922 31 H 9.472902 8.818748 3.384152 2.146166 1.084169 32 H 9.206611 8.255903 3.867149 3.395612 2.150774 33 H 7.197298 6.095291 3.392313 3.869972 3.394110 34 H 6.368312 5.384065 8.089908 9.137205 9.450722 35 H 6.159675 5.081563 8.514101 9.662117 9.931487 36 H 4.825041 3.942241 7.733997 8.942907 9.439761 37 H 7.156662 5.911173 4.746930 5.374320 5.107210 38 H 7.357165 6.010765 5.567243 6.280510 5.906177 39 H 8.485577 7.157882 6.436547 6.961155 6.475822 16 17 18 19 20 16 C 0.000000 17 C 1.383774 0.000000 18 C 8.448218 7.254767 0.000000 19 O 6.047676 4.984184 3.193643 0.000000 20 C 4.953424 3.948435 4.335316 3.835052 0.000000 21 N 5.600332 4.503065 3.215756 2.914331 1.167835 22 C 4.906770 3.976833 4.532208 1.394798 3.963510 23 H 4.580747 3.435104 5.900909 5.229787 2.651124 24 H 6.631508 5.456243 7.096536 6.730235 5.470030 25 H 8.264212 7.227351 8.328927 8.635270 6.552153 26 H 9.307164 8.241131 7.728348 8.833874 6.321007 27 H 8.982568 7.823760 5.591847 7.241080 4.904116 28 H 7.486536 6.204707 3.495693 4.797878 3.295664 29 H 3.867850 3.398043 7.636078 6.681121 3.462289 30 H 3.396196 3.870397 9.593241 8.108982 5.302851 31 H 2.148463 3.384689 10.155450 7.957525 6.234620 32 H 1.083491 2.140931 8.961226 6.293711 5.775584 33 H 2.154460 1.083176 6.833650 4.316421 4.157447 34 H 8.768595 7.674827 1.095357 3.478219 4.617291 35 H 9.105535 7.880152 1.094106 3.503994 5.288903 36 H 8.829089 7.606326 1.095792 4.087030 4.363960 37 H 4.103252 3.240313 4.843331 2.080368 3.245544 38 H 4.673794 3.660411 5.059597 2.071499 4.373770 39 H 5.315807 4.607858 5.176083 2.045429 4.878109 21 22 23 24 25 21 N 0.000000 22 C 3.384638 0.000000 23 H 3.341527 5.099718 0.000000 24 H 5.711428 6.745540 3.144114 0.000000 25 H 6.968207 8.792744 4.283013 2.476475 0.000000 26 H 6.682972 9.269875 4.846120 4.285583 2.475812 27 H 4.994773 7.932441 4.496716 4.954309 4.291104 28 H 2.976756 5.560733 3.413018 4.295300 4.962748 29 H 4.567761 6.246212 2.393823 5.071935 5.645384 30 H 6.390734 7.341233 4.710661 7.147133 7.781371 31 H 7.091497 6.859344 5.878503 8.076971 9.290374 32 H 6.292900 5.019865 5.534511 7.384732 9.162876 33 H 4.439168 3.233997 3.756107 5.384407 7.417492 34 H 3.514600 4.783937 6.553705 8.049817 9.231884 35 H 4.158836 4.887099 6.614942 7.416562 8.748358 36 H 3.385586 5.350339 5.758650 6.853352 7.787691 37 H 2.930178 1.100980 4.540362 6.625835 8.528647 38 H 3.907736 1.100544 4.908143 6.140751 8.350232 39 H 4.299126 1.096161 6.139243 7.785035 9.872763 26 27 28 29 30 26 H 0.000000 27 H 2.472875 0.000000 28 H 4.294072 2.485698 0.000000 29 H 6.069564 5.971341 5.411807 0.000000 30 H 8.386542 8.402882 7.797007 2.478586 0.000000 31 H 10.232914 10.101446 8.975464 4.284709 2.473517 32 H 10.294617 9.932332 8.299537 4.951278 4.290101 33 H 8.500783 7.974383 6.110885 4.280973 4.953382 34 H 8.503060 6.256717 4.317505 8.047824 9.857765 35 H 8.257169 6.206941 4.123098 8.499689 10.472242 36 H 6.934387 4.692381 2.886048 7.522828 9.630216 37 H 8.946836 7.659623 5.441092 5.360525 6.338444 38 H 9.101384 8.007074 5.650879 6.210805 7.330802 39 H 10.361608 8.977450 6.595676 7.105712 7.948035 31 32 33 34 35 31 H 0.000000 32 H 2.475450 0.000000 33 H 4.290734 2.485290 0.000000 34 H 10.379055 9.248087 7.299629 0.000000 35 H 10.918851 9.548612 7.339429 1.761222 0.000000 36 H 10.447053 9.445304 7.290267 1.760827 1.764185 37 H 5.940562 4.336775 2.738868 5.028680 5.403417 38 H 6.760487 4.742747 2.724672 5.498145 5.300269 39 H 7.189393 5.227093 3.850464 5.266495 5.444057 36 37 38 39 36 H 0.000000 37 H 5.533362 0.000000 38 H 5.808739 1.773080 0.000000 39 H 6.094799 1.775451 1.772942 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2801036 0.2161497 0.1454254 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2046.2115797978 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2046.1806415845 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46096679 A.U. after 7 cycles Convg = 0.8153D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12341017D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000194624 -0.000055202 0.000265549 2 16 0.001215860 -0.000388883 -0.000957208 3 7 0.000022133 0.000637955 -0.000988864 4 6 -0.000504087 -0.000647612 -0.002406856 5 6 -0.000305983 -0.000680560 -0.002142836 6 13 -0.001140778 -0.000227124 0.000360211 7 8 -0.000376429 0.000424136 -0.001241219 8 6 0.000254028 -0.000038300 0.000034001 9 6 0.000318118 -0.000009998 0.000016424 10 6 0.000144345 0.000040395 0.000117629 11 6 -0.000290083 0.000000620 0.000334987 12 6 -0.000559216 -0.000040221 0.000477564 13 6 0.000302768 -0.000471050 -0.001573882 14 6 0.000473400 0.000206429 0.000043453 15 6 0.000029725 0.000535097 0.000956325 16 6 -0.000609861 0.000234524 0.000228652 17 6 -0.000824509 -0.000378444 -0.001352571 18 6 0.000055434 -0.000027899 -0.000914204 19 8 0.000420482 0.000249452 -0.001067710 20 6 0.001459106 0.001437702 0.010054720 21 7 0.000130759 -0.000960171 -0.000043782 22 6 0.000007048 0.000096137 0.000132889 23 1 -0.000028534 -0.000035844 -0.000174522 24 1 0.000048352 -0.000001764 -0.000013473 25 1 0.000050353 0.000001181 -0.000009713 26 1 0.000027517 0.000007855 0.000004122 27 1 -0.000039000 0.000000474 0.000036128 28 1 -0.000084602 -0.000009987 0.000063980 29 1 0.000054736 -0.000058152 -0.000184720 30 1 0.000082676 0.000043033 0.000052453 31 1 0.000013401 0.000091682 0.000184445 32 1 -0.000081578 0.000043342 0.000083787 33 1 -0.000114125 -0.000036906 -0.000144717 34 1 0.000077978 0.000021746 -0.000078176 35 1 -0.000054574 -0.000026510 -0.000141667 36 1 0.000037486 0.000005380 -0.000106299 37 1 0.000058746 -0.000036519 0.000018902 38 1 -0.000048878 0.000051926 -0.000010975 39 1 -0.000027590 0.000002081 0.000087174 ------------------------------------------------------------------- Cartesian Forces: Max 0.010054720 RMS 0.001078480 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000231 Magnitude of corrector gradient = 0.0116460633 Magnitude of analytic gradient = 0.0116655451 Magnitude of difference = 0.0000710445 Angle between gradients (degrees)= 0.3358 Pt 63 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17240 NET REACTION COORDINATE UP TO THIS POINT = 3.79253 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.872023 -1.403752 -0.615500 2 16 0 1.150352 -0.017076 -1.499551 3 7 0 -0.496478 -0.035289 -1.143477 4 6 0 -0.996490 -0.808572 -0.250899 5 6 0 -2.431713 -0.806617 0.020377 6 13 0 1.278249 2.572782 0.441951 7 8 0 1.741794 1.210812 -0.801521 8 6 0 1.709767 -2.659973 -1.191824 9 6 0 2.246251 -3.766881 -0.550953 10 6 0 2.947312 -3.603894 0.639681 11 6 0 3.112342 -2.340013 1.193738 12 6 0 2.569012 -1.224047 0.569054 13 6 0 -2.953608 -1.689548 0.967161 14 6 0 -4.324976 -1.765688 1.159794 15 6 0 -5.173148 -0.953382 0.415371 16 6 0 -4.652188 -0.043248 -0.500379 17 6 0 -3.284623 0.034402 -0.696407 18 6 0 2.945452 3.247367 1.181802 19 8 0 0.151745 3.628394 -0.316704 20 6 0 -0.371537 0.563291 1.948302 21 7 0 0.312748 1.451052 1.617881 22 6 0 -1.162149 3.399579 -0.725320 23 1 0 -0.396049 -1.536848 0.298606 24 1 0 1.171448 -2.773085 -2.127521 25 1 0 2.125073 -4.752211 -0.984469 26 1 0 3.372699 -4.468742 1.135172 27 1 0 3.660138 -2.218902 2.120321 28 1 0 2.681382 -0.233190 0.990137 29 1 0 -2.281564 -2.306832 1.553131 30 1 0 -4.732796 -2.456469 1.888058 31 1 0 -6.245827 -1.022046 0.557119 32 1 0 -5.316238 0.599784 -1.065618 33 1 0 -2.858450 0.728546 -1.410437 34 1 0 2.742050 3.968637 1.980674 35 1 0 3.568074 3.756145 0.439773 36 1 0 3.550119 2.446048 1.621151 37 1 0 -1.727024 2.792171 -0.001350 38 1 0 -1.201742 2.876425 -1.692762 39 1 0 -1.686569 4.354951 -0.842957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.795892 0.000000 3 N 2.785902 1.684984 0.000000 4 C 2.952210 2.606632 1.282448 0.000000 5 C 4.391248 3.970485 2.386344 1.460637 0.000000 6 Al 4.157354 3.239314 3.530620 4.133767 5.036058 7 O 2.624406 1.531261 2.584486 3.446635 4.707834 8 C 1.391606 2.718924 3.429114 3.411283 4.696405 9 C 2.393448 4.020183 4.668879 4.399658 5.565333 10 C 2.751790 4.546498 5.270131 4.915336 6.094441 11 C 2.385019 4.061927 4.878310 4.616794 5.870659 12 C 1.386094 2.783614 3.707174 3.682085 5.048024 13 C 5.086572 5.071915 3.637149 2.467813 1.395829 14 C 6.456429 6.333165 4.791318 3.739645 2.408844 15 C 7.134421 6.673099 5.014393 4.231945 2.773630 16 C 6.665550 5.887996 4.205182 3.743272 2.405083 17 C 5.354048 4.507404 2.824620 2.478838 1.395904 18 C 5.100534 4.590057 5.294303 5.834567 6.833564 19 O 5.326456 3.960530 3.811342 4.583606 5.143657 20 C 3.933942 3.813222 3.151668 2.666282 3.136538 21 N 3.945787 3.546176 3.238697 3.211283 3.896300 22 C 5.682452 4.197693 3.523677 4.238048 4.456450 23 H 2.448970 2.816813 2.084315 1.092186 2.180500 24 H 2.156870 2.826726 3.353483 3.475770 4.632843 25 H 3.378216 4.861779 5.398811 5.082772 6.110788 26 H 3.835498 5.630091 6.310173 5.865820 6.953066 27 H 3.368463 4.924484 5.718217 5.412569 6.596588 28 H 2.145541 2.930752 3.832789 3.924025 5.235742 29 H 4.771876 5.132242 3.951979 2.674084 2.150006 30 H 7.141405 7.213735 5.744450 4.609847 3.391936 31 H 8.210982 7.742307 6.076242 5.315449 3.857714 32 H 7.475818 6.510422 4.862043 4.616000 3.387894 33 H 5.249381 4.078528 2.496722 2.678461 2.141509 34 H 6.029895 5.525521 6.023273 6.463615 7.308464 35 H 5.533058 4.882986 5.779467 6.492219 7.549314 36 H 4.758106 4.643775 5.493192 5.896505 6.994614 37 H 5.562022 4.291360 3.288348 3.682568 3.667198 38 H 5.378516 3.733902 3.045848 3.962360 4.244110 39 H 6.773328 5.252985 4.558600 5.242967 5.286054 6 7 8 9 10 6 Al 0.000000 7 O 1.901594 0.000000 8 C 5.498832 3.890545 0.000000 9 C 6.489547 5.009460 1.387003 0.000000 10 C 6.401265 5.168339 2.403522 1.391281 0.000000 11 C 5.297607 4.297420 2.785767 2.414543 1.389824 12 C 4.012248 2.913984 2.429173 2.797249 2.410762 13 C 6.029254 5.795440 5.229723 5.801596 6.212312 14 C 7.122763 7.036477 6.538194 7.079015 7.519022 15 C 7.352215 7.347176 7.271179 7.993562 8.545022 16 C 6.549937 6.522757 6.913741 7.839417 8.469376 17 C 5.344065 5.163318 5.696405 6.712785 7.338892 18 C 1.944739 3.087056 6.485190 7.258857 6.872676 19 O 1.720141 2.933940 6.537341 7.689729 7.812545 20 C 3.004819 3.528027 4.957988 5.643534 5.485679 21 N 1.890312 2.820176 5.171715 5.972361 5.783622 22 C 2.828720 3.637224 6.721883 7.937616 8.234048 23 H 4.439919 3.651067 2.813761 3.560414 3.945513 24 H 5.932276 4.237336 1.085408 2.151371 3.391363 25 H 7.510480 5.978128 2.143113 1.083279 2.152341 26 H 7.379047 6.218357 3.384066 2.145813 1.083710 27 H 5.608079 4.896952 3.868953 3.395737 2.149098 28 H 3.184771 2.485559 3.405036 3.879597 3.399292 29 H 6.141467 5.840001 4.856976 5.201925 5.464239 30 H 7.969771 7.912213 7.143788 7.508199 7.865055 31 H 8.339530 8.404383 8.308615 8.993182 9.549165 32 H 7.046470 7.089352 7.746398 8.747792 9.426834 33 H 4.893345 4.665363 5.691965 6.856059 7.528605 34 H 2.541416 4.043107 7.420837 8.154337 7.693089 35 H 2.577528 3.369692 6.876190 7.702252 7.388876 36 H 2.562805 3.265759 6.113197 6.709590 6.158609 37 H 3.045703 3.895339 6.553979 7.688312 7.947955 38 H 3.286267 3.497568 6.275311 7.571387 8.040489 39 H 3.690157 4.651989 7.801664 9.028648 9.328144 11 12 13 14 15 11 C 0.000000 12 C 1.389538 0.000000 13 C 6.104932 5.556484 0.000000 14 C 7.459538 6.940420 1.386923 0.000000 15 C 8.436703 7.748414 2.402659 1.390468 0.000000 16 C 8.272429 7.394843 2.783730 2.414548 1.392244 17 C 7.080371 6.119651 2.418478 2.787139 2.403809 18 C 5.589884 4.528875 7.695330 8.831213 9.173079 19 O 6.831431 5.493080 6.290631 7.163603 7.062797 20 C 4.597385 3.707253 3.564409 4.655704 5.263615 21 N 4.731786 3.653343 4.577760 5.662663 6.109205 22 C 7.409250 6.080698 5.654470 6.343273 6.028064 23 H 3.708793 2.993756 2.647903 4.028707 4.814015 24 H 3.871096 3.409432 5.269459 6.483207 7.073296 25 H 3.396761 3.880523 6.243537 7.424306 8.345938 26 H 2.145391 3.390346 6.911896 8.158512 9.268623 27 H 1.083192 2.141663 6.734362 8.055437 9.084896 28 H 2.160066 1.082467 5.820190 7.174008 7.908392 29 H 5.405968 5.066450 1.084455 2.150136 3.389334 30 H 7.876665 7.521638 2.145165 1.083451 2.149881 31 H 9.471940 8.817161 3.384139 2.146133 1.084180 32 H 9.208043 8.256856 3.867202 3.395660 2.150843 33 H 7.200565 6.098225 3.392522 3.870140 3.394154 34 H 6.368316 5.383919 8.092143 9.137789 9.451286 35 H 6.159488 5.081058 8.512699 9.659675 9.929210 36 H 4.825009 3.941963 7.734941 8.942522 9.439566 37 H 7.154510 5.908578 4.746402 5.373239 5.106721 38 H 7.358969 6.012343 5.567075 6.280197 5.906243 39 H 8.485294 7.157441 6.435672 6.959484 6.474413 16 17 18 19 20 16 C 0.000000 17 C 1.383723 0.000000 18 C 8.448787 7.257041 0.000000 19 O 6.049171 4.986941 3.193039 0.000000 20 C 4.968692 3.969922 4.335227 3.846938 0.000000 21 N 5.600942 4.505985 3.216837 2.917081 1.168564 22 C 4.907548 3.978712 4.531299 1.394863 3.977167 23 H 4.580823 3.435511 5.902065 5.230527 2.670708 24 H 6.634330 5.457714 7.095390 6.730364 5.488583 25 H 8.266797 7.229070 8.328204 8.635651 6.564203 26 H 9.309073 8.243356 7.728069 8.834370 6.324701 27 H 8.983112 7.825666 5.592109 7.241463 4.901488 28 H 7.485917 6.205582 3.495818 4.797783 3.297389 29 H 3.867890 3.398224 7.636014 6.681631 3.470154 30 H 3.396287 3.870544 9.591040 8.108347 5.305014 31 H 2.148495 3.384692 10.153704 7.957329 6.241472 32 H 1.083488 2.140895 8.961925 6.295410 5.790951 33 H 2.154383 1.083188 6.837356 4.320491 4.182484 34 H 8.770724 7.678916 1.095354 3.478992 4.614309 35 H 9.104503 7.880465 1.094130 3.501411 5.290606 36 H 8.830363 7.609258 1.095793 4.086828 4.362474 37 H 4.104293 3.242608 4.841392 2.080502 3.256746 38 H 4.674595 3.661722 5.059637 2.071454 4.392855 39 H 5.315676 4.608947 5.175134 2.045538 4.888468 21 22 23 24 25 21 N 0.000000 22 C 3.385657 0.000000 23 H 3.342219 5.099377 0.000000 24 H 5.710406 6.746379 3.141882 0.000000 25 H 6.966865 8.793445 4.282627 2.476471 0.000000 26 H 6.681337 9.270208 4.847608 4.285548 2.475844 27 H 4.992597 7.932179 4.498500 4.954278 4.291130 28 H 2.973408 5.559904 3.412964 4.295435 4.962872 29 H 4.566874 6.245603 2.392044 5.068322 5.642494 30 H 6.387428 7.339794 4.709505 7.147393 7.781530 31 H 7.089170 6.858513 5.878074 8.080185 9.293147 32 H 6.293751 5.021067 5.534849 7.388772 9.166435 33 H 4.444010 3.237474 3.757161 5.386623 7.419949 34 H 3.517295 4.784245 6.556477 8.049527 9.231789 35 H 4.159151 4.884628 6.614376 7.413883 8.746590 36 H 3.386827 5.349824 5.760627 6.852005 7.786844 37 H 2.929365 1.100981 4.538929 6.625241 8.527771 38 H 3.909696 1.100546 4.908326 6.143127 8.352572 39 H 4.299491 1.096170 6.138558 7.786351 9.873653 26 27 28 29 30 26 H 0.000000 27 H 2.472837 0.000000 28 H 4.294049 2.485625 0.000000 29 H 6.067885 5.969360 5.408122 0.000000 30 H 8.385412 8.399508 7.792257 2.478529 0.000000 31 H 10.233762 10.099713 8.972449 4.284635 2.473506 32 H 10.297138 9.933303 8.299511 4.951314 4.290138 33 H 8.504066 7.977825 6.113708 4.281245 4.953541 34 H 8.503056 6.256838 4.317429 8.049907 9.857175 35 H 8.256544 6.207568 4.123581 8.498089 10.468933 36 H 6.934117 4.692870 2.886382 7.523498 9.628738 37 H 8.945374 7.657275 5.437821 5.359456 6.336621 38 H 9.103526 8.008735 5.652105 6.210313 7.330101 39 H 10.361792 8.976850 6.594714 7.104548 7.945652 31 32 33 34 35 31 H 0.000000 32 H 2.475428 0.000000 33 H 4.290707 2.485196 0.000000 34 H 10.378600 9.250139 7.305027 0.000000 35 H 10.915930 9.547765 7.340970 1.761206 0.000000 36 H 10.446070 9.446676 7.294525 1.760827 1.764180 37 H 5.939674 4.338397 2.743028 5.028430 5.400175 38 H 6.760387 4.743994 2.727228 5.499141 5.298373 39 H 7.187429 5.227366 3.853070 5.266383 5.441988 36 37 38 39 36 H 0.000000 37 H 5.531776 0.000000 38 H 5.809253 1.773102 0.000000 39 H 6.094148 1.775449 1.772925 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2798998 0.2160275 0.1454190 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2045.6125759742 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2045.5816490277 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46152056 A.U. after 10 cycles Convg = 0.8031D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12424277D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184283 -0.000037170 0.000251880 2 16 0.001093579 -0.000316810 -0.000929163 3 7 0.000061634 0.000613854 -0.000988106 4 6 -0.000371696 -0.000398457 -0.002007097 5 6 -0.000313000 -0.000597711 -0.002013192 6 13 -0.001124049 -0.000385447 0.000278431 7 8 -0.000304705 0.000402318 -0.001161529 8 6 0.000257956 -0.000021572 0.000034231 9 6 0.000324840 0.000006766 0.000015316 10 6 0.000135549 0.000044749 0.000126304 11 6 -0.000308786 0.000004915 0.000346651 12 6 -0.000552599 -0.000033493 0.000471300 13 6 0.000297127 -0.000426998 -0.001511896 14 6 0.000473475 0.000195198 0.000023519 15 6 0.000042291 0.000535829 0.000935145 16 6 -0.000567461 0.000213138 0.000210991 17 6 -0.000776889 -0.000358414 -0.001297144 18 6 0.000008796 -0.000057716 -0.000888463 19 8 0.000360544 0.000176878 -0.000956737 20 6 0.002129353 0.002196370 0.008895732 21 7 -0.000634398 -0.001926052 0.000374350 22 6 -0.000009074 0.000103378 0.000119114 23 1 -0.000030812 -0.000030158 -0.000162383 24 1 0.000049616 -0.000000384 -0.000013072 25 1 0.000052600 0.000002663 -0.000010374 26 1 0.000027000 0.000008523 0.000005172 27 1 -0.000042281 0.000000803 0.000038767 28 1 -0.000087167 -0.000009585 0.000065845 29 1 0.000053762 -0.000059789 -0.000184263 30 1 0.000085553 0.000040691 0.000047319 31 1 0.000020997 0.000093866 0.000184554 32 1 -0.000077760 0.000039328 0.000081272 33 1 -0.000114293 -0.000036878 -0.000143166 34 1 0.000071721 0.000017735 -0.000082236 35 1 -0.000062454 -0.000029598 -0.000140894 36 1 0.000035271 0.000005650 -0.000106771 37 1 0.000053140 -0.000032814 0.000013398 38 1 -0.000049436 0.000053782 -0.000009155 39 1 -0.000023661 0.000002614 0.000086355 ------------------------------------------------------------------- Cartesian Forces: Max 0.008895732 RMS 0.001005140 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.872018 -1.403738 -0.615490 2 16 0 1.150341 -0.017062 -1.499572 3 7 0 -0.496442 -0.035275 -1.143535 4 6 0 -0.996415 -0.808369 -0.250719 5 6 0 -2.431726 -0.806586 0.020327 6 13 0 1.278208 2.572696 0.441939 7 8 0 1.741819 1.210827 -0.801526 8 6 0 1.709793 -2.659960 -1.191819 9 6 0 2.246285 -3.766868 -0.550950 10 6 0 2.947318 -3.603887 0.639701 11 6 0 3.112301 -2.340010 1.193779 12 6 0 2.568970 -1.224046 0.569091 13 6 0 -2.953587 -1.689554 0.967076 14 6 0 -4.324936 -1.765683 1.159780 15 6 0 -5.173132 -0.953332 0.415444 16 6 0 -4.652205 -0.043252 -0.500373 17 6 0 -3.284653 0.034385 -0.696479 18 6 0 2.945410 3.247334 1.181741 19 8 0 0.151734 3.628356 -0.316688 20 6 0 -0.371327 0.563418 1.948183 21 7 0 0.312620 1.450837 1.618036 22 6 0 -1.162165 3.399593 -0.725316 23 1 0 -0.396060 -1.536900 0.298516 24 1 0 1.171520 -2.773074 -2.127541 25 1 0 2.125161 -4.752192 -0.984491 26 1 0 3.372727 -4.468728 1.135187 27 1 0 3.660045 -2.218899 2.120395 28 1 0 2.681252 -0.233206 0.990239 29 1 0 -2.281510 -2.306923 1.552915 30 1 0 -4.732689 -2.456453 1.888086 31 1 0 -6.245786 -1.021884 0.557373 32 1 0 -5.316293 0.599801 -1.065543 33 1 0 -2.858571 0.728491 -1.410598 34 1 0 2.742110 3.968664 1.980570 35 1 0 3.567890 3.756067 0.439558 36 1 0 3.550174 2.446053 1.621013 37 1 0 -1.727022 2.792132 -0.001383 38 1 0 -1.201797 2.876522 -1.692793 39 1 0 -1.686577 4.354978 -0.842838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.795909 0.000000 3 N 2.785880 1.684929 0.000000 4 C 2.952191 2.606599 1.282485 0.000000 5 C 4.391249 3.970471 2.386382 1.460680 0.000000 6 Al 4.157258 3.239238 3.530527 4.133435 5.035962 7 O 2.624407 1.531283 2.584483 3.446515 4.707852 8 C 1.391606 2.718935 3.429108 3.411396 4.696432 9 C 2.393454 4.020201 4.668886 4.399768 5.565376 10 C 2.751805 4.546529 5.270143 4.915364 6.094476 11 C 2.385028 4.061959 4.878306 4.616714 5.870657 12 C 1.386096 2.783646 3.707157 3.681962 5.048007 13 C 5.086519 5.071864 3.637152 2.467800 1.395817 14 C 6.456379 6.333125 4.791339 3.739654 2.408830 15 C 7.134411 6.673094 5.014446 4.231991 2.773618 16 C 6.665558 5.888007 4.205245 3.743332 2.405065 17 C 5.354066 4.507413 2.824683 2.478905 1.395897 18 C 5.100459 4.589989 5.294221 5.834266 6.833501 19 O 5.326409 3.960493 3.811299 4.583353 5.143593 20 C 3.933792 3.813062 3.151636 2.666029 3.136684 21 N 3.945753 3.546263 3.238732 3.210893 3.896161 22 C 5.682458 4.197701 3.523693 4.237884 4.456424 23 H 2.448942 2.816803 2.084338 1.092173 2.180523 24 H 2.156867 2.826728 3.353492 3.475984 4.632903 25 H 3.378222 4.861794 5.398834 5.082951 6.110866 26 H 3.835512 5.630122 6.310194 5.865864 6.953119 27 H 3.368470 4.924516 5.718202 5.412430 6.596558 28 H 2.145546 2.930796 3.832742 3.923777 5.235650 29 H 4.771742 5.132128 3.951923 2.673992 2.149978 30 H 7.141307 7.213660 5.744442 4.609817 3.391905 31 H 8.210978 7.742310 6.076301 5.315496 3.857697 32 H 7.475864 6.510472 4.862136 4.616083 3.387885 33 H 5.249483 4.078620 2.496861 2.678597 2.141543 34 H 6.029866 5.525498 6.023270 6.463379 7.308498 35 H 5.532875 4.882753 5.779209 6.491798 7.549103 36 H 4.758050 4.643725 5.493161 5.896280 6.994640 37 H 5.561973 4.291312 3.288323 3.682331 3.667131 38 H 5.378620 3.733995 3.045944 3.962346 4.244148 39 H 6.773338 5.253012 4.558636 5.242813 5.286024 6 7 8 9 10 6 Al 0.000000 7 O 1.901533 0.000000 8 C 5.498739 3.890546 0.000000 9 C 6.489459 5.009463 1.387004 0.000000 10 C 6.401189 5.168349 2.403525 1.391280 0.000000 11 C 5.297532 4.297429 2.785763 2.414537 1.389823 12 C 4.012167 2.913996 2.429164 2.797242 2.410763 13 C 6.029148 5.795429 5.229688 5.801579 6.212289 14 C 7.122643 7.036465 6.538173 7.079003 7.518986 15 C 7.352099 7.347186 7.271212 7.993601 8.545024 16 C 6.549881 6.522803 6.913775 7.839455 8.469395 17 C 5.344036 5.163378 5.696434 6.712823 7.338928 18 C 1.944738 3.086963 6.485111 7.258789 6.872630 19 O 1.720138 2.933920 6.537302 7.689692 7.812510 20 C 3.004486 3.527807 4.957907 5.643486 5.485614 21 N 1.890537 2.820371 5.171657 5.972270 5.783512 22 C 2.828721 3.637256 6.721902 7.937639 8.234067 23 H 4.439878 3.651112 2.813713 3.560385 3.945507 24 H 5.932189 4.237336 1.085407 2.151368 3.391362 25 H 7.510394 5.978128 2.143117 1.083279 2.152335 26 H 7.378974 6.218364 3.384072 2.145818 1.083710 27 H 5.608008 4.896961 3.868950 3.395734 2.149099 28 H 3.184690 2.485596 3.405032 3.879591 3.399288 29 H 6.141380 5.839960 4.856820 5.201790 5.464130 30 H 7.969603 7.912156 7.143725 7.508140 7.864959 31 H 8.339353 8.404370 8.308683 8.993253 9.549172 32 H 7.046436 7.089429 7.746475 8.747868 9.426883 33 H 4.893457 4.665534 5.692049 6.856151 7.528717 34 H 2.541480 4.043056 7.420808 8.154317 7.693086 35 H 2.577405 3.369432 6.875996 7.702097 7.388782 36 H 2.562827 3.265674 6.113133 6.709541 6.158586 37 H 3.045667 3.895332 6.553941 7.688281 7.947924 38 H 3.286308 3.497682 6.275426 7.571507 8.040609 39 H 3.690140 4.652021 7.801697 9.028676 9.328154 11 12 13 14 15 11 C 0.000000 12 C 1.389539 0.000000 13 C 6.104874 5.556413 0.000000 14 C 7.459457 6.940333 1.386913 0.000000 15 C 8.436651 7.748356 2.402644 1.390462 0.000000 16 C 8.272413 7.394822 2.783706 2.414535 1.392239 17 C 7.080385 6.119658 2.418468 2.787136 2.403811 18 C 5.589848 4.528828 7.695265 8.831123 9.172978 19 O 6.831388 5.493035 6.290566 7.163531 7.062724 20 C 4.597247 3.707056 3.564621 4.655890 5.263758 21 N 4.731673 3.653273 4.577544 5.662413 6.108988 22 C 7.409253 6.080699 5.654449 6.343247 6.028030 23 H 3.708785 2.993742 2.647871 4.028670 4.814004 24 H 3.871091 3.409425 5.269458 6.483236 7.073390 25 H 3.396753 3.880516 6.243561 7.424344 8.346031 26 H 2.145389 3.390347 6.911897 8.158497 9.268643 27 H 1.083193 2.141663 6.734276 8.055315 9.084796 28 H 2.160059 1.082468 5.820042 7.173834 7.908243 29 H 5.405856 5.066329 1.084454 2.150136 3.389325 30 H 7.876515 7.521489 2.145134 1.083447 2.149892 31 H 9.471867 8.817081 3.384112 2.146112 1.084173 32 H 9.208052 8.256865 3.867178 3.395639 2.150823 33 H 7.200680 6.098342 3.392537 3.870139 3.394135 34 H 6.368315 5.383910 8.092191 9.137809 9.451281 35 H 6.159429 5.080959 8.512504 9.659459 9.928972 36 H 4.825003 3.941944 7.734971 8.942528 9.439559 37 H 7.154463 5.908525 4.746354 5.373186 5.106654 38 H 7.359073 6.012442 5.567111 6.280226 5.906263 39 H 8.485276 7.157425 6.435640 6.959447 6.474372 16 17 18 19 20 16 C 0.000000 17 C 1.383721 0.000000 18 C 8.448741 7.257027 0.000000 19 O 6.049155 4.986945 3.192976 0.000000 20 C 4.968843 3.970086 4.334926 3.846697 0.000000 21 N 5.600844 4.505962 3.217038 2.917298 1.168030 22 C 4.907562 3.978745 4.531249 1.394862 3.977048 23 H 4.580827 3.435538 5.902067 5.230527 2.670833 24 H 6.634409 5.457769 7.095304 6.730338 5.488541 25 H 8.266872 7.229133 8.328132 8.635622 6.564201 26 H 9.309105 8.243406 7.728025 8.834336 6.324665 27 H 8.983060 7.825656 5.592091 7.241410 4.901316 28 H 7.485827 6.205533 3.495799 4.797727 3.297044 29 H 3.867867 3.398205 7.635983 6.681589 3.470432 30 H 3.396285 3.870537 9.590898 8.108237 5.305159 31 H 2.148498 3.384694 10.153528 7.957196 6.241539 32 H 1.083488 2.140902 8.961889 6.295415 5.791076 33 H 2.154349 1.083188 6.837469 4.320623 4.182708 34 H 8.770772 7.678998 1.095342 3.478973 4.614135 35 H 9.104300 7.880282 1.094133 3.501192 5.290216 36 H 8.830399 7.609321 1.095788 4.086798 4.362284 37 H 4.104277 3.242613 4.841344 2.080483 3.256668 38 H 4.674641 3.661785 5.059622 2.071465 4.392817 39 H 5.315699 4.608990 5.175046 2.045532 4.888314 21 22 23 24 25 21 N 0.000000 22 C 3.385844 0.000000 23 H 3.342145 5.099423 0.000000 24 H 5.710384 6.746417 3.141844 0.000000 25 H 6.966780 8.793480 4.282612 2.476470 0.000000 26 H 6.681216 9.270232 4.847617 4.285551 2.475845 27 H 4.992453 7.932165 4.498484 4.954273 4.291126 28 H 2.973306 5.559875 3.412909 4.295436 4.962865 29 H 4.566675 6.245607 2.391940 5.068182 5.642386 30 H 6.387096 7.339740 4.709423 7.147391 7.781531 31 H 7.088868 6.858422 5.878056 8.080338 9.293293 32 H 6.293689 5.021093 5.534874 7.388900 9.166549 33 H 4.444194 3.237621 3.757263 5.386706 7.420043 34 H 3.517571 4.784247 6.556573 8.049494 9.231768 35 H 4.159288 4.884407 6.614249 7.413654 8.746420 36 H 3.387066 5.349826 5.760701 6.851929 7.786787 37 H 2.929458 1.100977 4.538933 6.625225 8.527757 38 H 3.909940 1.100540 4.908443 6.143254 8.352702 39 H 4.299619 1.096166 6.138595 7.786418 9.873701 26 27 28 29 30 26 H 0.000000 27 H 2.472835 0.000000 28 H 4.294041 2.485612 0.000000 29 H 6.067808 5.969242 5.407949 0.000000 30 H 8.385337 8.399308 7.792014 2.478503 0.000000 31 H 10.233787 10.099572 8.972256 4.284614 2.473509 32 H 10.297197 9.933273 8.299450 4.951290 4.290129 33 H 8.504186 7.977930 6.113797 4.281256 4.953535 34 H 8.503054 6.256844 4.317426 8.050009 9.857145 35 H 8.256466 6.207571 4.123552 8.497935 10.468680 36 H 6.934097 4.692892 2.886404 7.523560 9.628692 37 H 8.945351 7.657210 5.437726 5.359446 6.336543 38 H 9.103650 8.008822 5.652180 6.210355 7.330110 39 H 10.361801 8.976803 6.594660 7.104542 7.945586 31 32 33 34 35 31 H 0.000000 32 H 2.475414 0.000000 33 H 4.290681 2.485160 0.000000 34 H 10.378503 9.250184 7.305228 0.000000 35 H 10.915628 9.547568 7.340892 1.761200 0.000000 36 H 10.445992 9.446717 7.294703 1.760850 1.764167 37 H 5.939541 4.338389 2.743156 5.028469 5.399972 38 H 6.760373 4.744047 2.727374 5.499161 5.298155 39 H 7.187323 5.227408 3.853223 5.266322 5.441752 36 37 38 39 36 H 0.000000 37 H 5.531793 0.000000 38 H 5.809290 1.773091 0.000000 39 H 6.094106 1.775436 1.772926 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2799045 0.2160289 0.1454211 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2045.6280374628 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2045.5971101745 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46152147 A.U. after 7 cycles Convg = 0.5959D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12414371D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000183763 -0.000037925 0.000251654 2 16 0.001109825 -0.000321268 -0.000929786 3 7 0.000047818 0.000617134 -0.000942752 4 6 -0.000412488 -0.000435302 -0.002092938 5 6 -0.000274974 -0.000580294 -0.001997690 6 13 -0.001138288 -0.000399348 0.000309706 7 8 -0.000311926 0.000398180 -0.001155719 8 6 0.000260441 -0.000021637 0.000031857 9 6 0.000326447 0.000006386 0.000014809 10 6 0.000136314 0.000046323 0.000125817 11 6 -0.000310025 0.000006220 0.000347091 12 6 -0.000557788 -0.000032357 0.000473581 13 6 0.000303141 -0.000432493 -0.001512962 14 6 0.000472517 0.000192013 0.000027062 15 6 0.000044621 0.000536753 0.000941731 16 6 -0.000574154 0.000214636 0.000211964 17 6 -0.000778660 -0.000354702 -0.001301464 18 6 0.000007072 -0.000061802 -0.000898264 19 8 0.000361989 0.000170404 -0.000952756 20 6 0.001441551 0.001300897 0.009224776 21 7 0.000077358 -0.001003404 -0.000003373 22 6 -0.000012885 0.000102781 0.000125583 23 1 -0.000021901 -0.000011291 -0.000136467 24 1 0.000048258 -0.000000664 -0.000013410 25 1 0.000051073 0.000002798 -0.000010448 26 1 0.000025908 0.000008138 0.000004918 27 1 -0.000041988 0.000000950 0.000037645 28 1 -0.000083680 -0.000009550 0.000063277 29 1 0.000052572 -0.000054880 -0.000176376 30 1 0.000080558 0.000038315 0.000046963 31 1 0.000015281 0.000091760 0.000179634 32 1 -0.000075980 0.000038713 0.000077842 33 1 -0.000108097 -0.000034806 -0.000137859 34 1 0.000070415 0.000019244 -0.000077258 35 1 -0.000060607 -0.000028433 -0.000139173 36 1 0.000035965 0.000005065 -0.000103216 37 1 0.000049860 -0.000034291 0.000013740 38 1 -0.000047205 0.000053370 -0.000012216 39 1 -0.000024571 0.000004367 0.000084476 ------------------------------------------------------------------- Cartesian Forces: Max 0.009224776 RMS 0.000994409 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000453 Magnitude of corrector gradient = 0.0107341467 Magnitude of analytic gradient = 0.0107561742 Magnitude of difference = 0.0001062743 Angle between gradients (degrees)= 0.5544 Pt 64 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.872015 -1.403728 -0.615484 2 16 0 1.150335 -0.017052 -1.499585 3 7 0 -0.496423 -0.035263 -1.143560 4 6 0 -0.996372 -0.808236 -0.250609 5 6 0 -2.431722 -0.806553 0.020308 6 13 0 1.278179 2.572633 0.441932 7 8 0 1.741839 1.210832 -0.801529 8 6 0 1.709813 -2.659950 -1.191818 9 6 0 2.246310 -3.766857 -0.550950 10 6 0 2.947322 -3.603881 0.639713 11 6 0 3.112271 -2.340006 1.193807 12 6 0 2.568939 -1.224043 0.569115 13 6 0 -2.953570 -1.689555 0.967027 14 6 0 -4.324909 -1.765681 1.159771 15 6 0 -5.173119 -0.953299 0.415492 16 6 0 -4.652214 -0.043254 -0.500371 17 6 0 -3.284669 0.034378 -0.696521 18 6 0 2.945378 3.247308 1.181700 19 8 0 0.151721 3.628324 -0.316671 20 6 0 -0.371275 0.563377 1.948153 21 7 0 0.312610 1.450788 1.618053 22 6 0 -1.162179 3.399603 -0.725312 23 1 0 -0.396037 -1.536799 0.298615 24 1 0 1.171554 -2.773065 -2.127549 25 1 0 2.125202 -4.752178 -0.984505 26 1 0 3.372734 -4.468721 1.135196 27 1 0 3.659992 -2.218896 2.120435 28 1 0 2.681199 -0.233210 0.990281 29 1 0 -2.281493 -2.306939 1.552853 30 1 0 -4.732648 -2.456463 1.888076 31 1 0 -6.245767 -1.021814 0.557469 32 1 0 -5.316305 0.599795 -1.065535 33 1 0 -2.858600 0.728483 -1.410646 34 1 0 2.742111 3.968660 1.980520 35 1 0 3.567797 3.756032 0.439464 36 1 0 3.550192 2.446056 1.620959 37 1 0 -1.727054 2.792119 -0.001413 38 1 0 -1.201816 2.876576 -1.692814 39 1 0 -1.686574 4.355002 -0.842793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.795920 0.000000 3 N 2.785868 1.684903 0.000000 4 C 2.952184 2.606581 1.282496 0.000000 5 C 4.391241 3.970455 2.386390 1.460694 0.000000 6 Al 4.157189 3.239182 3.530456 4.133216 5.035875 7 O 2.624402 1.531293 2.584483 3.446440 4.707851 8 C 1.391605 2.718942 3.429108 3.411474 4.696449 9 C 2.393458 4.020213 4.668893 4.399845 5.565404 10 C 2.751814 4.546548 5.270149 4.915387 6.094490 11 C 2.385034 4.061979 4.878298 4.616666 5.870641 12 C 1.386098 2.783664 3.707142 3.681887 5.047979 13 C 5.086483 5.071832 3.637146 2.467789 1.395813 14 C 6.456347 6.333102 4.791345 3.739657 2.408830 15 C 7.134404 6.673091 5.014471 4.232015 2.773620 16 C 6.665562 5.888013 4.205278 3.743362 2.405061 17 C 5.354074 4.507418 2.824714 2.478939 1.395897 18 C 5.100403 4.589936 5.294157 5.834067 6.833434 19 O 5.326373 3.960464 3.811260 4.583181 5.143526 20 C 3.933713 3.813016 3.151622 2.665826 3.136676 21 N 3.945718 3.546266 3.238732 3.210689 3.896118 22 C 5.682463 4.197708 3.523701 4.237776 4.456393 23 H 2.448948 2.816810 2.084359 1.092178 2.180533 24 H 2.156865 2.826729 3.353496 3.476112 4.632931 25 H 3.378223 4.861799 5.398842 5.083061 6.110905 26 H 3.835521 5.630141 6.310202 5.865893 6.953140 27 H 3.368474 4.924535 5.718190 5.412351 6.596531 28 H 2.145547 2.930819 3.832720 3.923645 5.235602 29 H 4.771698 5.132095 3.951914 2.673971 2.149982 30 H 7.141263 7.213630 5.744443 4.609814 3.391906 31 H 8.210972 7.742309 6.076326 5.315520 3.857697 32 H 7.475868 6.510479 4.862165 4.616111 3.387874 33 H 5.249507 4.078638 2.496903 2.678634 2.141539 34 H 6.029831 5.525466 6.023236 6.463198 7.308463 35 H 5.532786 4.882642 5.779080 6.491563 7.548980 36 H 4.758025 4.643707 5.493142 5.896137 6.994630 37 H 5.561970 4.291308 3.288319 3.682193 3.667078 38 H 5.378669 3.734037 3.045992 3.962323 4.244160 39 H 6.773344 5.253025 4.558656 5.242717 5.286004 6 7 8 9 10 6 Al 0.000000 7 O 1.901493 0.000000 8 C 5.498671 3.890541 0.000000 9 C 6.489394 5.009458 1.387005 0.000000 10 C 6.401131 5.168349 2.403527 1.391279 0.000000 11 C 5.297474 4.297430 2.785761 2.414533 1.389823 12 C 4.012106 2.913998 2.429159 2.797238 2.410764 13 C 6.029069 5.795420 5.229667 5.801568 6.212270 14 C 7.122561 7.036459 6.538161 7.078997 7.518961 15 C 7.352017 7.347193 7.271235 7.993626 8.545023 16 C 6.549838 6.522832 6.913797 7.839478 8.469404 17 C 5.344006 5.163414 5.696452 6.712846 7.338948 18 C 1.944735 3.086898 6.485053 7.258738 6.872593 19 O 1.720136 2.933910 6.537272 7.689661 7.812480 20 C 3.004416 3.527776 4.957841 5.643421 5.485539 21 N 1.890535 2.820399 5.171626 5.972235 5.783470 22 C 2.828725 3.637285 6.721916 7.937654 8.234081 23 H 4.439704 3.651069 2.813799 3.560466 3.945532 24 H 5.932124 4.237333 1.085407 2.151369 3.391364 25 H 7.510328 5.978121 2.143115 1.083279 2.152336 26 H 7.378919 6.218364 3.384074 2.145818 1.083710 27 H 5.607955 4.896961 3.868947 3.395730 2.149098 28 H 3.184636 2.485606 3.405028 3.879585 3.399286 29 H 6.141306 5.839951 4.856784 5.201764 5.464099 30 H 7.969516 7.912143 7.143700 7.508118 7.864917 31 H 8.339255 8.404370 8.308715 8.993288 9.549174 32 H 7.046402 7.089461 7.746497 8.747891 9.426892 33 H 4.893453 4.665589 5.692078 6.856184 7.528750 34 H 2.541503 4.043013 7.420771 8.154286 7.693065 35 H 2.577360 3.369307 6.875901 7.702020 7.388735 36 H 2.562844 3.265635 6.113102 6.709515 6.158574 37 H 3.045679 3.895365 6.553943 7.688288 7.947933 38 H 3.286320 3.497741 6.275484 7.571567 8.040668 39 H 3.690138 4.652044 7.801718 9.028695 9.328163 11 12 13 14 15 11 C 0.000000 12 C 1.389540 0.000000 13 C 6.104829 5.556360 0.000000 14 C 7.459400 6.940273 1.386909 0.000000 15 C 8.436612 7.748314 2.402637 1.390459 0.000000 16 C 8.272396 7.394804 2.783694 2.414530 1.392238 17 C 7.080387 6.119656 2.418463 2.787137 2.403814 18 C 5.589819 4.528791 7.695211 8.831060 9.172904 19 O 6.831351 5.492998 6.290512 7.163476 7.062666 20 C 4.597148 3.706950 3.564626 4.655887 5.263750 21 N 4.731617 3.653219 4.577501 5.662356 6.108929 22 C 7.409255 6.080699 5.654434 6.343230 6.028004 23 H 3.708738 2.993672 2.647845 4.028649 4.814005 24 H 3.871089 3.409421 5.269444 6.483240 7.073435 25 H 3.396751 3.880511 6.243562 7.424353 8.346075 26 H 2.145391 3.390349 6.911886 8.158477 9.268645 27 H 1.083193 2.141663 6.734222 8.055242 9.084736 28 H 2.160055 1.082466 5.819974 7.173754 7.908175 29 H 5.405801 5.066270 1.084455 2.150122 3.389312 30 H 7.876441 7.521416 2.145134 1.083447 2.149889 31 H 9.471823 8.817034 3.384107 2.146113 1.084171 32 H 9.208037 8.256848 3.867163 3.395634 2.150824 33 H 7.200701 6.098360 3.392529 3.870137 3.394137 34 H 6.368297 5.383885 8.092178 9.137783 9.451236 35 H 6.159401 5.080913 8.512400 9.659346 9.928846 36 H 4.825000 3.941937 7.734974 8.942519 9.439540 37 H 7.154462 5.908521 4.746326 5.373150 5.106596 38 H 7.359120 6.012487 5.567131 6.280247 5.906280 39 H 8.485268 7.157417 6.435634 6.959442 6.474359 16 17 18 19 20 16 C 0.000000 17 C 1.383721 0.000000 18 C 8.448702 7.257005 0.000000 19 O 6.049134 4.986934 3.192931 0.000000 20 C 4.968874 3.970139 4.334873 3.846667 0.000000 21 N 5.600836 4.505984 3.217041 2.917311 1.167974 22 C 4.907567 3.978760 4.531215 1.394860 3.977075 23 H 4.580840 3.435562 5.901912 5.230402 2.670642 24 H 6.634444 5.457792 7.095242 6.730313 5.488489 25 H 8.266905 7.229160 8.328079 8.635591 6.564146 26 H 9.309116 8.243428 7.727994 8.834307 6.324596 27 H 8.983029 7.825650 5.592073 7.241369 4.901208 28 H 7.485792 6.205520 3.495774 4.797689 3.296918 29 H 3.867857 3.398207 7.635940 6.681541 3.470433 30 H 3.396280 3.870539 9.590831 8.108181 5.305150 31 H 2.148491 3.384692 10.153434 7.957120 6.241513 32 H 1.083485 2.140891 8.961852 6.295403 5.791111 33 H 2.154352 1.083185 6.837463 4.320635 4.182771 34 H 8.770765 7.679010 1.095345 3.478941 4.614128 35 H 9.104200 7.880194 1.094130 3.501089 5.290130 36 H 8.830412 7.609352 1.095789 4.086780 4.362275 37 H 4.104249 3.242603 4.841340 2.080486 3.256721 38 H 4.674675 3.661825 5.059594 2.071462 4.392872 39 H 5.315725 4.609023 5.174991 2.045530 4.888334 21 22 23 24 25 21 N 0.000000 22 C 3.385889 0.000000 23 H 3.341971 5.099359 0.000000 24 H 5.710363 6.746437 3.141968 0.000000 25 H 6.966748 8.793497 4.282722 2.476466 0.000000 26 H 6.681174 9.270246 4.847646 4.285551 2.475847 27 H 4.992387 7.932159 4.498406 4.954271 4.291125 28 H 2.973241 5.559869 3.412789 4.295434 4.962860 29 H 4.566632 6.245601 2.391897 5.068151 5.642370 30 H 6.387030 7.339725 4.709391 7.147383 7.781526 31 H 7.088788 6.858376 5.878057 8.080399 9.293354 32 H 6.293689 5.021100 5.534887 7.388936 9.166581 33 H 4.444245 3.237655 3.757298 5.386736 7.420075 34 H 3.517604 4.784227 6.556436 8.049455 9.231737 35 H 4.159262 4.884303 6.614067 7.413545 8.746336 36 H 3.387108 5.349830 5.760595 6.851894 7.786759 37 H 2.929517 1.100977 4.538849 6.625228 8.527764 38 H 3.910013 1.100540 4.908456 6.143315 8.352762 39 H 4.299647 1.096165 6.138535 7.786451 9.873724 26 27 28 29 30 26 H 0.000000 27 H 2.472838 0.000000 28 H 4.294039 2.485605 0.000000 29 H 6.067785 5.969182 5.407878 0.000000 30 H 8.385299 8.399216 7.791920 2.478487 0.000000 31 H 10.233792 10.099502 8.972176 4.284602 2.473512 32 H 10.297207 9.933244 8.299419 4.951277 4.290126 33 H 8.504220 7.977945 6.113810 4.281257 4.953534 34 H 8.503038 6.256831 4.317406 8.050008 9.857118 35 H 8.256431 6.207570 4.123531 8.497849 10.468570 36 H 6.934090 4.692900 2.886412 7.523573 9.628680 37 H 8.945363 7.657204 5.437717 5.359434 6.336511 38 H 9.103710 8.008862 5.652218 6.210385 7.330133 39 H 10.361811 8.976782 6.594641 7.104541 7.945581 31 32 33 34 35 31 H 0.000000 32 H 2.475411 0.000000 33 H 4.290678 2.485152 0.000000 34 H 10.378432 9.250177 7.305253 0.000000 35 H 10.915483 9.547467 7.340813 1.761198 0.000000 36 H 10.445954 9.446730 7.294745 1.760853 1.764165 37 H 5.939461 4.338359 2.743160 5.028493 5.399903 38 H 6.760375 4.744074 2.727427 5.499144 5.298043 39 H 7.187289 5.227441 3.853276 5.266271 5.441632 36 37 38 39 36 H 0.000000 37 H 5.531833 0.000000 38 H 5.809304 1.773089 0.000000 39 H 6.094085 1.775433 1.772926 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2799080 0.2160299 0.1454225 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2045.6366188389 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2045.6056913206 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46152144 A.U. after 6 cycles Convg = 0.3395D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12412503D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000183988 -0.000038946 0.000251409 2 16 0.001120223 -0.000321899 -0.000926448 3 7 0.000040609 0.000618511 -0.000928911 4 6 -0.000425388 -0.000457701 -0.002123483 5 6 -0.000265178 -0.000576232 -0.001989992 6 13 -0.001133616 -0.000390665 0.000312666 7 8 -0.000313902 0.000393966 -0.001158406 8 6 0.000260240 -0.000021911 0.000030736 9 6 0.000325718 0.000006455 0.000014115 10 6 0.000135324 0.000046740 0.000125189 11 6 -0.000310066 0.000006927 0.000346160 12 6 -0.000557923 -0.000032037 0.000472796 13 6 0.000304632 -0.000432689 -0.001505849 14 6 0.000468903 0.000190578 0.000027777 15 6 0.000043948 0.000535229 0.000937075 16 6 -0.000572266 0.000215939 0.000210055 17 6 -0.000774266 -0.000353349 -0.001296463 18 6 0.000007143 -0.000061950 -0.000894599 19 8 0.000359816 0.000169631 -0.000952375 20 6 0.001370238 0.001210230 0.009260524 21 7 0.000147253 -0.000912876 -0.000038510 22 6 -0.000013027 0.000102154 0.000124318 23 1 -0.000022291 -0.000001569 -0.000133329 24 1 0.000048571 -0.000000831 -0.000013174 25 1 0.000051206 0.000002728 -0.000010275 26 1 0.000026032 0.000008098 0.000005175 27 1 -0.000041842 0.000001166 0.000038076 28 1 -0.000083196 -0.000008661 0.000063309 29 1 0.000053489 -0.000053054 -0.000176808 30 1 0.000081223 0.000038580 0.000046845 31 1 0.000014024 0.000091051 0.000180170 32 1 -0.000078154 0.000039423 0.000077446 33 1 -0.000108263 -0.000033454 -0.000139010 34 1 0.000070037 0.000018060 -0.000078687 35 1 -0.000058166 -0.000027125 -0.000140287 36 1 0.000035428 0.000005396 -0.000103832 37 1 0.000050003 -0.000034406 0.000014513 38 1 -0.000047441 0.000053690 -0.000012163 39 1 -0.000025086 0.000004803 0.000084248 ------------------------------------------------------------------- Cartesian Forces: Max 0.009260524 RMS 0.000994867 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000057 Magnitude of corrector gradient = 0.0107455777 Magnitude of analytic gradient = 0.0107611291 Magnitude of difference = 0.0000277877 Angle between gradients (degrees)= 0.1227 Pt 64 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17237 NET REACTION COORDINATE UP TO THIS POINT = 3.96490 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.871567 -1.403830 -0.614873 2 16 0 1.151368 -0.017355 -1.500427 3 7 0 -0.496349 -0.033982 -1.145505 4 6 0 -0.997427 -0.809432 -0.255846 5 6 0 -2.432385 -0.807995 0.015454 6 13 0 1.276968 2.572255 0.442267 7 8 0 1.741253 1.211554 -0.803660 8 6 0 1.710431 -2.660011 -1.191741 9 6 0 2.247084 -3.766849 -0.550915 10 6 0 2.947648 -3.603772 0.640011 11 6 0 3.111538 -2.339992 1.194631 12 6 0 2.567604 -1.224123 0.570250 13 6 0 -2.952842 -1.690605 0.963390 14 6 0 -4.323785 -1.765215 1.159839 15 6 0 -5.173020 -0.952022 0.417730 16 6 0 -4.653601 -0.042726 -0.499866 17 6 0 -3.286546 0.033521 -0.699654 18 6 0 2.945411 3.247173 1.179563 19 8 0 0.152390 3.628662 -0.318432 20 6 0 -0.367800 0.566581 1.970874 21 7 0 0.312781 1.448715 1.617954 22 6 0 -1.162198 3.399846 -0.725020 23 1 0 -0.396721 -1.536994 0.294577 24 1 0 1.172939 -2.773094 -2.127923 25 1 0 2.126661 -4.752110 -0.984792 26 1 0 3.373487 -4.468489 1.135341 27 1 0 3.658817 -2.218866 2.121513 28 1 0 2.678814 -0.233459 0.992098 29 1 0 -2.279948 -2.308483 1.547739 30 1 0 -4.730305 -2.455330 1.889444 31 1 0 -6.245371 -1.019226 0.562632 32 1 0 -5.318570 0.600947 -1.063284 33 1 0 -2.861747 0.727511 -1.414667 34 1 0 2.744119 3.969185 1.978277 35 1 0 3.566180 3.755272 0.435477 36 1 0 3.551190 2.446202 1.617998 37 1 0 -1.725575 2.791166 -0.000955 38 1 0 -1.203186 2.878057 -1.693135 39 1 0 -1.687291 4.355124 -0.840417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.795886 0.000000 3 N 2.786590 1.685591 0.000000 4 C 2.951837 2.606470 1.282145 0.000000 5 C 4.390482 3.970678 2.386453 1.460380 0.000000 6 Al 4.156964 3.239740 3.529610 4.134736 5.036621 7 O 2.625425 1.530904 2.583618 3.447442 4.708373 8 C 1.391665 2.718725 3.430458 3.410723 4.695764 9 C 2.393525 4.020059 4.670574 4.400027 5.565341 10 C 2.751804 4.546480 5.271867 4.916758 6.095178 11 C 2.385001 4.062050 4.879628 4.618451 5.871333 12 C 1.386101 2.783831 3.707838 3.682913 5.047856 13 C 5.084100 5.070966 3.636784 2.467113 1.395872 14 C 6.454657 6.333193 4.791769 3.739297 2.409001 15 C 7.134186 6.674639 5.015750 4.231975 2.773743 16 C 6.666607 5.890622 4.207097 3.743660 2.405201 17 C 5.355305 4.509867 2.826400 2.479435 1.396109 18 C 5.099507 4.588909 5.293169 5.836302 6.835219 19 O 5.326296 3.960872 3.810495 4.585050 5.145529 20 C 3.947578 3.833899 3.176322 2.692235 3.158424 21 N 3.943646 3.546391 3.238795 3.213566 3.898292 22 C 5.682532 4.198941 3.522973 4.238549 4.457309 23 H 2.447441 2.815657 2.083941 1.092319 2.180201 24 H 2.156916 2.826361 3.354759 3.474353 4.631851 25 H 3.378297 4.861582 5.400625 5.082913 6.110764 26 H 3.835511 5.630069 6.312111 5.867622 6.954244 27 H 3.368434 4.924672 5.719487 5.414697 6.597634 28 H 2.145640 2.931292 3.832858 3.924775 5.235291 29 H 4.767637 5.129767 3.950714 2.673000 2.150023 30 H 7.138766 7.213115 5.744583 4.609298 3.392048 31 H 8.210915 7.744140 6.077803 5.315528 3.857835 32 H 7.477852 6.514099 4.864535 4.616644 3.388046 33 H 5.252290 4.082557 2.499485 2.679692 2.141817 34 H 6.029516 5.525462 6.023619 6.467275 7.312339 35 H 5.530938 4.879729 5.775993 6.491607 7.548682 36 H 4.757057 4.642504 5.492799 5.899184 6.997222 37 H 5.560064 4.291037 3.286708 3.682319 3.667943 38 H 5.380643 3.736907 3.046225 3.963044 4.244666 39 H 6.773618 5.254729 4.558034 5.243118 5.286348 6 7 8 9 10 6 Al 0.000000 7 O 1.902472 0.000000 8 C 5.498589 3.891089 0.000000 9 C 6.489359 5.010414 1.386992 0.000000 10 C 6.401061 5.169810 2.403478 1.391289 0.000000 11 C 5.297346 4.299341 2.785729 2.414566 1.389821 12 C 4.011809 2.915992 2.429225 2.797355 2.410815 13 C 6.027838 5.794784 5.227853 5.800271 6.211325 14 C 7.120182 7.035707 6.537764 7.078810 7.518261 15 C 7.350066 7.347110 7.272518 7.994965 8.545550 16 C 6.549610 6.523777 6.915907 7.841630 8.471089 17 C 5.345541 5.165011 5.697985 6.714611 7.340965 18 C 1.944947 3.086570 6.484064 7.258011 6.872159 19 O 1.720271 2.932975 6.537398 7.689953 7.812821 20 C 3.010752 3.544310 4.973135 5.654702 5.491378 21 N 1.890566 2.821523 5.170052 5.970563 5.781567 22 C 2.827896 3.636596 6.722476 7.938201 8.234367 23 H 4.439480 3.651244 2.812543 3.560452 3.946606 24 H 5.932071 4.237225 1.085413 2.151346 3.391323 25 H 7.510313 5.978850 2.143118 1.083278 2.152367 26 H 7.378876 6.219872 3.384030 2.145819 1.083710 27 H 5.607843 4.899129 3.868911 3.395749 2.149087 28 H 3.184261 2.488338 3.405154 3.879706 3.399301 29 H 6.139652 5.838647 4.852983 5.198576 5.461639 30 H 7.966070 7.910747 7.142736 7.507290 7.863267 31 H 8.336595 8.404124 8.310522 8.995066 9.549736 32 H 7.046550 7.090934 7.749658 8.750959 9.429275 33 H 4.896963 4.668537 5.694718 6.858972 7.531984 34 H 2.542296 4.043443 7.420496 8.154144 7.692987 35 H 2.576832 3.366945 6.873682 7.700343 7.387824 36 H 2.563264 3.265678 6.111992 6.708717 6.158158 37 H 3.042964 3.893379 6.552819 7.687134 7.946388 38 H 3.287038 3.498302 6.277799 7.573890 8.042829 39 H 3.689273 4.651699 7.802568 9.029373 9.328363 11 12 13 14 15 11 C 0.000000 12 C 1.389561 0.000000 13 C 6.103432 5.554051 0.000000 14 C 7.457588 6.937697 1.386955 0.000000 15 C 8.435872 7.746906 2.402590 1.390399 0.000000 16 C 8.273218 7.395042 2.783739 2.414615 1.392335 17 C 7.082186 6.120898 2.418612 2.787299 2.403878 18 C 5.589655 4.528409 7.695308 8.829815 9.171834 19 O 6.831599 5.492954 6.291274 7.163473 7.062902 20 C 4.599621 3.712811 3.576641 4.663140 5.273382 21 N 4.729328 3.650476 4.576907 5.660121 6.107216 22 C 7.409158 6.080316 5.654187 6.342412 6.027547 23 H 3.709823 2.993511 2.646631 4.027728 4.813563 24 H 3.871060 3.409478 5.267834 6.483763 7.075864 25 H 3.396790 3.880628 6.242562 7.424907 8.348238 26 H 2.145374 3.390381 6.911486 8.158204 9.269482 27 H 1.083188 2.141652 6.733078 8.053108 9.083452 28 H 2.160035 1.082469 5.817185 7.170133 7.905538 29 H 5.403128 5.062616 1.084446 2.150088 3.389214 30 H 7.873409 7.517688 2.145171 1.083439 2.149855 31 H 9.470776 8.815360 3.384096 2.146077 1.084182 32 H 9.209453 8.257787 3.867207 3.395673 2.150883 33 H 7.204037 6.101363 3.392748 3.870313 3.394185 34 H 6.368266 5.383692 8.094354 9.138296 9.451702 35 H 6.159160 5.080324 8.510811 9.656709 9.926356 36 H 4.824955 3.941638 7.735898 8.942102 9.439302 37 H 7.152333 5.905947 4.745779 5.372034 5.106038 38 H 7.360983 6.014121 5.566965 6.279935 5.906339 39 H 8.484973 7.156963 6.434763 6.957778 6.472946 16 17 18 19 20 16 C 0.000000 17 C 1.383680 0.000000 18 C 8.449195 7.259221 0.000000 19 O 6.050583 4.989654 3.192254 0.000000 20 C 4.984366 3.991861 4.334640 3.858479 0.000000 21 N 5.601295 4.508796 3.218288 2.920186 1.168719 22 C 4.908349 3.980658 4.530253 1.394924 3.990777 23 H 4.580939 3.436000 5.902652 5.230804 2.689951 24 H 6.637323 5.459308 7.093993 6.730399 5.507036 25 H 8.269547 7.230932 8.327263 8.635921 6.576228 26 H 9.311038 8.245686 7.727654 8.834748 6.328291 27 H 8.983512 7.827534 5.592298 7.241681 4.898474 28 H 7.485094 6.206353 3.495857 4.797529 3.298473 29 H 3.867889 3.398382 7.635787 6.681957 3.478699 30 H 3.396372 3.870692 9.588487 8.107428 5.307545 31 H 2.148531 3.384714 10.151514 7.956789 6.248502 32 H 1.083484 2.140869 8.962491 6.297084 5.806671 33 H 2.154267 1.083199 6.841185 4.324746 4.208036 34 H 8.772848 7.683077 1.095337 3.479638 4.611052 35 H 9.102991 7.880342 1.094158 3.498338 5.291634 36 H 8.831688 7.612304 1.095787 4.086541 4.360731 37 H 4.105264 3.244906 4.839387 2.080611 3.268095 38 H 4.675493 3.663165 5.059594 2.071425 4.412002 39 H 5.315642 4.610172 5.173954 2.045640 4.898722 21 22 23 24 25 21 N 0.000000 22 C 3.387035 0.000000 23 H 3.342032 5.098816 0.000000 24 H 5.709215 6.747310 3.140109 0.000000 25 H 6.965248 8.794229 4.282665 2.476457 0.000000 26 H 6.679381 9.270603 4.849229 4.285518 2.475880 27 H 4.990057 7.931888 4.500004 4.954237 4.291149 28 H 2.969767 5.559026 3.412427 4.295571 4.962980 29 H 4.565491 6.244983 2.390010 5.064463 5.639435 30 H 6.383416 7.338249 4.708173 7.147623 7.781673 31 H 7.086170 6.857470 5.877639 8.083716 9.296229 32 H 6.294432 5.022319 5.535266 7.393058 9.170215 33 H 4.449108 3.241212 3.758438 5.389032 7.422618 34 H 3.520511 4.784482 6.558790 8.049087 9.231577 35 H 4.159694 4.881663 6.613057 7.410681 8.744423 36 H 3.388550 5.349318 5.762231 6.850479 7.785853 37 H 2.928812 1.100979 4.537197 6.624679 8.526938 38 H 3.912095 1.100541 4.908571 6.145773 8.355183 39 H 4.300127 1.096174 6.137658 7.787817 9.874655 26 27 28 29 30 26 H 0.000000 27 H 2.472802 0.000000 28 H 4.294015 2.485523 0.000000 29 H 6.066055 5.967091 5.404052 0.000000 30 H 8.384088 8.395662 7.786976 2.478423 0.000000 31 H 10.234639 10.097632 8.968999 4.284530 2.473509 32 H 10.299757 9.934171 8.299336 4.951308 4.290162 33 H 8.507591 7.981445 6.116682 4.281542 4.953700 34 H 8.502998 6.256928 4.317294 8.052063 9.856434 35 H 8.255736 6.208189 4.123981 8.496085 10.465049 36 H 6.933793 4.693396 2.886759 7.524237 9.627142 37 H 8.943947 7.654865 5.434441 5.358377 6.334646 38 H 9.105929 8.010570 5.653488 6.209902 7.329425 39 H 10.362010 8.976149 6.593639 7.103393 7.943196 31 32 33 34 35 31 H 0.000000 32 H 2.475384 0.000000 33 H 4.290654 2.485049 0.000000 34 H 10.377823 9.252192 7.310694 0.000000 35 H 10.912311 9.546456 7.342248 1.761185 0.000000 36 H 10.444884 9.448116 7.299091 1.760864 1.764155 37 H 5.938457 4.339956 2.747388 5.028245 5.396539 38 H 6.760247 4.745348 2.730058 5.500094 5.295974 39 H 7.185282 5.227782 3.855994 5.266059 5.439365 36 37 38 39 36 H 0.000000 37 H 5.530304 0.000000 38 H 5.809836 1.773108 0.000000 39 H 6.093396 1.775423 1.772911 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2797092 0.2159086 0.1454190 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2045.0506586504 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2045.0197429216 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46203414 A.U. after 10 cycles Convg = 0.7897D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12508719D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172207 -0.000021509 0.000236716 2 16 0.000988966 -0.000254175 -0.000896552 3 7 0.000077137 0.000575906 -0.000935979 4 6 -0.000321274 -0.000286957 -0.001886623 5 6 -0.000275634 -0.000492657 -0.001860065 6 13 -0.001117553 -0.000551355 0.000233789 7 8 -0.000239861 0.000376114 -0.001071580 8 6 0.000264579 -0.000004843 0.000030258 9 6 0.000333101 0.000021905 0.000013006 10 6 0.000126598 0.000052349 0.000133967 11 6 -0.000329040 0.000011927 0.000357739 12 6 -0.000552901 -0.000025143 0.000467153 13 6 0.000298174 -0.000385384 -0.001444114 14 6 0.000469806 0.000180092 0.000009566 15 6 0.000058131 0.000533625 0.000915006 16 6 -0.000530171 0.000192623 0.000195344 17 6 -0.000725768 -0.000335011 -0.001238901 18 6 -0.000039854 -0.000092776 -0.000868897 19 8 0.000298970 0.000093936 -0.000837207 20 6 0.002077177 0.002074700 0.008213002 21 7 -0.000618599 -0.001881082 0.000403896 22 6 -0.000032887 0.000111210 0.000110294 23 1 -0.000018089 0.000006389 -0.000110718 24 1 0.000049364 0.000000982 -0.000012638 25 1 0.000052955 0.000004446 -0.000010849 26 1 0.000024985 0.000008680 0.000006046 27 1 -0.000045104 0.000001411 0.000040220 28 1 -0.000083990 -0.000009028 0.000063991 29 1 0.000050652 -0.000054666 -0.000173125 30 1 0.000082316 0.000035842 0.000041041 31 1 0.000021549 0.000092328 0.000177623 32 1 -0.000071844 0.000034770 0.000074397 33 1 -0.000105766 -0.000033631 -0.000135145 34 1 0.000064002 0.000014819 -0.000080675 35 1 -0.000067270 -0.000030662 -0.000138147 36 1 0.000033508 0.000005304 -0.000102900 37 1 0.000043688 -0.000030738 0.000008356 38 1 -0.000047470 0.000055019 -0.000010500 39 1 -0.000020375 0.000005240 0.000083208 ------------------------------------------------------------------- Cartesian Forces: Max 0.008213002 RMS 0.000937390 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.871565 -1.403815 -0.614868 2 16 0 1.151353 -0.017339 -1.500442 3 7 0 -0.496321 -0.033974 -1.145560 4 6 0 -0.997378 -0.809303 -0.255774 5 6 0 -2.432387 -0.807951 0.015432 6 13 0 1.276931 2.572163 0.442256 7 8 0 1.741285 1.211561 -0.803654 8 6 0 1.710457 -2.659996 -1.191740 9 6 0 2.247119 -3.766833 -0.550915 10 6 0 2.947650 -3.603762 0.640029 11 6 0 3.111494 -2.339986 1.194670 12 6 0 2.567563 -1.224119 0.570282 13 6 0 -2.952821 -1.690597 0.963334 14 6 0 -4.323749 -1.765211 1.159827 15 6 0 -5.173000 -0.951980 0.417787 16 6 0 -4.653607 -0.042730 -0.499862 17 6 0 -3.286560 0.033514 -0.699701 18 6 0 2.945363 3.247134 1.179511 19 8 0 0.152366 3.628610 -0.318396 20 6 0 -0.367605 0.566728 1.970748 21 7 0 0.312680 1.448537 1.618095 22 6 0 -1.162220 3.399862 -0.725019 23 1 0 -0.396686 -1.536830 0.294702 24 1 0 1.173004 -2.773080 -2.127942 25 1 0 2.126741 -4.752089 -0.984814 26 1 0 3.373505 -4.468473 1.135357 27 1 0 3.658724 -2.218860 2.121583 28 1 0 2.678714 -0.233469 0.992178 29 1 0 -2.279905 -2.308542 1.547584 30 1 0 -4.730218 -2.455330 1.889451 31 1 0 -6.245332 -1.019102 0.562824 32 1 0 -5.318605 0.600950 -1.063238 33 1 0 -2.861829 0.727475 -1.414784 34 1 0 2.744138 3.969191 1.978186 35 1 0 3.566015 3.755207 0.435304 36 1 0 3.551229 2.446203 1.617888 37 1 0 -1.725605 2.791141 -0.000998 38 1 0 -1.203234 2.878149 -1.693167 39 1 0 -1.687289 4.355160 -0.840322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.795902 0.000000 3 N 2.786572 1.685541 0.000000 4 C 2.951818 2.606425 1.282152 0.000000 5 C 4.390483 3.970660 2.386482 1.460413 0.000000 6 Al 4.156863 3.239656 3.529523 4.134494 5.036506 7 O 2.625416 1.530924 2.583629 3.447367 4.708383 8 C 1.391663 2.718736 3.430451 3.410787 4.695796 9 C 2.393529 4.020075 4.670578 4.400096 5.565385 10 C 2.751816 4.546507 5.271874 4.916779 6.095202 11 C 2.385009 4.062077 4.879621 4.618399 5.871317 12 C 1.386104 2.783858 3.707822 3.682831 5.047827 13 C 5.084060 5.070920 3.636788 2.467115 1.395863 14 C 6.454615 6.333153 4.791784 3.739308 2.408990 15 C 7.134174 6.674624 5.015787 4.232004 2.773733 16 C 6.666607 5.890617 4.207141 3.743691 2.405183 17 C 5.355313 4.509862 2.826443 2.479470 1.396098 18 C 5.099429 4.588835 5.293092 5.836089 6.835130 19 O 5.326242 3.960828 3.810449 4.584856 5.145432 20 C 3.947446 3.833735 3.176285 2.692113 3.158533 21 N 3.943623 3.546469 3.238844 3.213328 3.898161 22 C 5.682544 4.198949 3.522997 4.238447 4.457272 23 H 2.447442 2.815638 2.083953 1.092314 2.180215 24 H 2.156911 2.826363 3.354761 3.474477 4.631914 25 H 3.378300 4.861595 5.400639 5.083029 6.110841 26 H 3.835523 5.630096 6.312124 5.867656 6.954282 27 H 3.368441 4.924699 5.719470 5.414606 6.597588 28 H 2.145646 2.931330 3.832827 3.924617 5.235209 29 H 4.767539 5.129679 3.950678 2.672955 2.150004 30 H 7.138685 7.213047 5.744574 4.609282 3.392024 31 H 8.210906 7.744130 6.077843 5.315556 3.857819 32 H 7.477878 6.514122 4.864600 4.616688 3.388035 33 H 5.252360 4.082612 2.499583 2.679770 2.141838 34 H 6.029470 5.525418 6.023595 6.467111 7.312312 35 H 5.530780 4.879529 5.775776 6.491293 7.548478 36 H 4.757007 4.642459 5.492776 5.899047 6.997217 37 H 5.560047 4.291011 3.286706 3.682176 3.667870 38 H 5.380738 3.736988 3.046319 3.963052 4.244698 39 H 6.773631 5.254751 4.558078 5.243029 5.286322 6 7 8 9 10 6 Al 0.000000 7 O 1.902407 0.000000 8 C 5.498489 3.891081 0.000000 9 C 6.489262 5.010404 1.386993 0.000000 10 C 6.400974 5.169804 2.403481 1.391289 0.000000 11 C 5.297260 4.299332 2.785726 2.414561 1.389821 12 C 4.011718 2.915986 2.429217 2.797349 2.410816 13 C 6.027723 5.794773 5.227833 5.800265 6.211303 14 C 7.120066 7.035699 6.537748 7.078801 7.518224 15 C 7.349952 7.347120 7.272543 7.994995 8.545543 16 C 6.549545 6.523817 6.915930 7.841656 8.471093 17 C 5.345490 5.165058 5.698007 6.714639 7.340984 18 C 1.944942 3.086472 6.483981 7.257937 6.872105 19 O 1.720267 2.932962 6.537350 7.689904 7.812772 20 C 3.010408 3.544084 4.973070 5.654672 5.491331 21 N 1.890745 2.821691 5.170010 5.970489 5.781471 22 C 2.827910 3.636645 6.722498 7.938225 8.234388 23 H 4.439211 3.651158 2.812661 3.560573 3.946649 24 H 5.931976 4.237221 1.085411 2.151344 3.391322 25 H 7.510219 5.978839 2.143121 1.083277 2.152362 26 H 7.378792 6.219863 3.384036 2.145824 1.083710 27 H 5.607760 4.899119 3.868908 3.395746 2.149088 28 H 3.184176 2.488352 3.405151 3.879700 3.399296 29 H 6.139553 5.838614 4.852876 5.198485 5.461555 30 H 7.965921 7.910704 7.142683 7.507239 7.863180 31 H 8.336436 8.404116 8.310572 8.995118 9.549730 32 H 7.046509 7.091000 7.749709 8.751010 9.429300 33 H 4.897020 4.668670 5.694779 6.859039 7.532059 34 H 2.542335 4.043374 7.420448 8.154106 7.692964 35 H 2.576731 3.366718 6.873514 7.700207 7.387740 36 H 2.563281 3.265594 6.111933 6.708668 6.158132 37 H 3.042967 3.893411 6.552807 7.687129 7.946383 38 H 3.287077 3.498420 6.277904 7.573999 8.042936 39 H 3.689266 4.651740 7.802602 9.029401 9.328373 11 12 13 14 15 11 C 0.000000 12 C 1.389562 0.000000 13 C 6.103371 5.553983 0.000000 14 C 7.457507 6.937616 1.386946 0.000000 15 C 8.435814 7.746846 2.402577 1.390395 0.000000 16 C 8.273187 7.395011 2.783717 2.414604 1.392330 17 C 7.082178 6.120887 2.418601 2.787296 2.403879 18 C 5.589610 4.528355 7.695226 8.829722 9.171729 19 O 6.831541 5.492896 6.291183 7.163383 7.062811 20 C 4.599501 3.712634 3.576834 4.663326 5.273517 21 N 4.729223 3.650411 4.576720 5.659917 6.107037 22 C 7.409163 6.080319 5.654162 6.342388 6.027511 23 H 3.709761 2.993409 2.646609 4.027707 4.813562 24 H 3.871055 3.409470 5.267844 6.483788 7.075939 25 H 3.396783 3.880621 6.242593 7.424941 8.348314 26 H 2.145373 3.390381 6.911482 8.158182 9.269486 27 H 1.083189 2.141652 6.732987 8.052989 9.083350 28 H 2.160027 1.082469 5.817064 7.169994 7.905415 29 H 5.403029 5.062512 1.084444 2.150084 3.389204 30 H 7.873275 7.517558 2.145145 1.083435 2.149863 31 H 9.470700 8.815282 3.384072 2.146060 1.084175 32 H 9.209442 8.257778 3.867184 3.395655 2.150866 33 H 7.204107 6.101434 3.392756 3.870312 3.394171 34 H 6.368246 5.383664 8.094348 9.138277 9.451659 35 H 6.159107 5.080237 8.510629 9.656516 9.926142 36 H 4.824944 3.941617 7.735905 8.942098 9.439283 37 H 7.152315 5.905926 4.745732 5.371984 5.105964 38 H 7.361074 6.014209 5.567000 6.279967 5.906358 39 H 8.484957 7.156949 6.434744 6.957763 6.472925 16 17 18 19 20 16 C 0.000000 17 C 1.383678 0.000000 18 C 8.449134 7.259178 0.000000 19 O 6.050541 4.989622 3.192191 0.000000 20 C 4.984493 3.991981 4.334327 3.858195 0.000000 21 N 5.601217 4.508769 3.218437 2.920346 1.168219 22 C 4.908352 3.980673 4.530210 1.394921 3.990641 23 H 4.580944 3.436015 5.902414 5.230595 2.689783 24 H 6.637383 5.459355 7.093904 6.730363 5.507000 25 H 8.269605 7.230984 8.327186 8.635878 6.576240 26 H 9.311051 8.245714 7.727603 8.834698 6.328272 27 H 8.983449 7.827503 5.592269 7.241612 4.898324 28 H 7.485018 6.206306 3.495825 4.797467 3.298177 29 H 3.867868 3.398364 7.635735 6.681886 3.478956 30 H 3.396368 3.870684 9.588360 8.107314 5.307714 31 H 2.148532 3.384715 10.151352 7.956652 6.248582 32 H 1.083484 2.140875 8.962443 6.297066 5.806775 33 H 2.154244 1.083199 6.841238 4.324815 4.208184 34 H 8.772849 7.683096 1.095326 3.479593 4.610830 35 H 9.102804 7.880166 1.094161 3.498155 5.291251 36 H 8.831704 7.612336 1.095782 4.086509 4.360527 37 H 4.105227 3.244884 4.839367 2.080594 3.268020 38 H 4.675531 3.663219 5.059574 2.071434 4.411940 39 H 5.315675 4.610213 5.173868 2.045633 4.898561 21 22 23 24 25 21 N 0.000000 22 C 3.387209 0.000000 23 H 3.341703 5.098706 0.000000 24 H 5.709203 6.747346 3.140294 0.000000 25 H 6.965179 8.794264 4.282842 2.476456 0.000000 26 H 6.679273 9.270625 4.849285 4.285520 2.475880 27 H 4.989920 7.931877 4.499889 4.954232 4.291145 28 H 2.969685 5.559013 3.412228 4.295571 4.962973 29 H 4.565315 6.244983 2.389930 5.064372 5.639370 30 H 6.383151 7.338209 4.708117 7.147617 7.781670 31 H 7.085926 6.857390 5.877635 8.083834 9.296342 32 H 6.294388 5.022333 5.535286 7.393149 9.170297 33 H 4.449246 3.241311 3.758504 5.389096 7.422690 34 H 3.520704 4.784463 6.558594 8.049035 9.231537 35 H 4.159797 4.881478 6.612746 7.410483 8.744274 36 H 3.388737 5.349325 5.762066 6.850409 7.785797 37 H 2.928934 1.100976 4.537047 6.624679 8.526945 38 H 3.912320 1.100535 4.908583 6.145887 8.355300 39 H 4.300250 1.096169 6.137547 7.787878 9.874700 26 27 28 29 30 26 H 0.000000 27 H 2.472802 0.000000 28 H 4.294007 2.485509 0.000000 29 H 6.065993 5.966978 5.403915 0.000000 30 H 8.384016 8.395483 7.786785 2.478397 0.000000 31 H 10.234645 10.097498 8.968843 4.284509 2.473511 32 H 10.299788 9.934125 8.299282 4.951286 4.290153 33 H 8.507672 7.981502 6.116738 4.281548 4.953694 34 H 8.502978 6.256916 4.317272 8.052103 9.856385 35 H 8.255667 6.208188 4.123947 8.495939 10.464835 36 H 6.933770 4.693408 2.886769 7.524272 9.627104 37 H 8.943948 7.654832 5.434398 5.358369 6.334584 38 H 9.106039 8.010646 5.653561 6.209948 7.329445 39 H 10.362019 8.976105 6.593599 7.103395 7.943163 31 32 33 34 35 31 H 0.000000 32 H 2.475372 0.000000 33 H 4.290635 2.485023 0.000000 34 H 10.377711 9.252196 7.310803 0.000000 35 H 10.912048 9.546278 7.342149 1.761179 0.000000 36 H 10.444812 9.448140 7.299208 1.760881 1.764146 37 H 5.938331 4.339924 2.747456 5.028278 5.396389 38 H 6.760238 4.745390 2.730171 5.500087 5.295786 39 H 7.185211 5.227834 3.856119 5.265977 5.439151 36 37 38 39 36 H 0.000000 37 H 5.530348 0.000000 38 H 5.809869 1.773098 0.000000 39 H 6.093356 1.775412 1.772912 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2797143 0.2159102 0.1454213 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2045.0676288929 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2045.0367127889 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46203483 A.U. after 6 cycles Convg = 0.8756D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12504925D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172521 -0.000021715 0.000237570 2 16 0.001009314 -0.000258840 -0.000897133 3 7 0.000066279 0.000582152 -0.000926873 4 6 -0.000349801 -0.000301372 -0.001895033 5 6 -0.000245960 -0.000489908 -0.001862270 6 13 -0.001129834 -0.000559983 0.000261760 7 8 -0.000248378 0.000371421 -0.001068924 8 6 0.000266660 -0.000005750 0.000028631 9 6 0.000334113 0.000021891 0.000012475 10 6 0.000126810 0.000053659 0.000133651 11 6 -0.000329649 0.000012918 0.000358134 12 6 -0.000555831 -0.000024180 0.000468123 13 6 0.000304253 -0.000389689 -0.001444061 14 6 0.000469837 0.000179839 0.000013147 15 6 0.000059753 0.000532827 0.000918841 16 6 -0.000535240 0.000196363 0.000196725 17 6 -0.000730497 -0.000330110 -0.001244079 18 6 -0.000039858 -0.000095213 -0.000877208 19 8 0.000300071 0.000089728 -0.000835881 20 6 0.001438299 0.001244199 0.008544842 21 7 0.000038780 -0.001030209 0.000033558 22 6 -0.000035396 0.000110202 0.000116241 23 1 -0.000016566 0.000010108 -0.000108162 24 1 0.000048114 0.000000501 -0.000013449 25 1 0.000051753 0.000004218 -0.000011097 26 1 0.000024157 0.000008471 0.000005841 27 1 -0.000044903 0.000001504 0.000039190 28 1 -0.000081901 -0.000008935 0.000062211 29 1 0.000050565 -0.000051440 -0.000167565 30 1 0.000078274 0.000033925 0.000041745 31 1 0.000016536 0.000090525 0.000173606 32 1 -0.000070578 0.000034669 0.000072073 33 1 -0.000101759 -0.000032900 -0.000131213 34 1 0.000063107 0.000016708 -0.000075883 35 1 -0.000065835 -0.000029978 -0.000136430 36 1 0.000034340 0.000004623 -0.000100001 37 1 0.000040912 -0.000031956 0.000008880 38 1 -0.000045704 0.000054724 -0.000013452 39 1 -0.000021720 0.000007004 0.000081471 ------------------------------------------------------------------- Cartesian Forces: Max 0.008544842 RMS 0.000926907 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000357 Magnitude of corrector gradient = 0.0100015045 Magnitude of analytic gradient = 0.0100260351 Magnitude of difference = 0.0001200690 Angle between gradients (degrees)= 0.6725 Pt 65 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17241 NET REACTION COORDINATE UP TO THIS POINT = 4.13731 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.871106 -1.403865 -0.614242 2 16 0 1.152362 -0.017586 -1.501338 3 7 0 -0.496184 -0.032661 -1.147666 4 6 0 -0.998285 -0.810026 -0.260708 5 6 0 -2.433012 -0.809215 0.010548 6 13 0 1.275600 2.571469 0.442547 7 8 0 1.740812 1.212283 -0.805774 8 6 0 1.711170 -2.660001 -1.191672 9 6 0 2.248012 -3.766762 -0.550890 10 6 0 2.947975 -3.603612 0.640387 11 6 0 3.110600 -2.339944 1.195629 12 6 0 2.566083 -1.224175 0.571521 13 6 0 -2.952002 -1.691604 0.959553 14 6 0 -4.322505 -1.764737 1.159853 15 6 0 -5.172832 -0.950571 0.420193 16 6 0 -4.654999 -0.042205 -0.499356 17 6 0 -3.288464 0.032659 -0.702967 18 6 0 2.945226 3.246858 1.177208 19 8 0 0.152926 3.628750 -0.320014 20 6 0 -0.363821 0.569943 1.993310 21 7 0 0.312778 1.446185 1.618095 22 6 0 -1.162331 3.400159 -0.724726 23 1 0 -0.397208 -1.536273 0.291328 24 1 0 1.174544 -2.773061 -2.128358 25 1 0 2.128398 -4.751945 -0.985166 26 1 0 3.374263 -4.468198 1.135560 27 1 0 3.657287 -2.218797 2.122853 28 1 0 2.676136 -0.233711 0.994145 29 1 0 -2.278264 -2.310072 1.542292 30 1 0 -4.727697 -2.454266 1.890733 31 1 0 -6.244842 -1.016298 0.568292 32 1 0 -5.320898 0.602048 -1.061001 33 1 0 -2.865054 0.726505 -1.418961 34 1 0 2.746016 3.969632 1.975733 35 1 0 3.564022 3.754318 0.430999 36 1 0 3.552255 2.446343 1.614735 37 1 0 -1.724369 2.790185 -0.000709 38 1 0 -1.204692 2.879868 -1.693584 39 1 0 -1.687963 4.355423 -0.837808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.795912 0.000000 3 N 2.787257 1.686124 0.000000 4 C 2.951446 2.606225 1.281833 0.000000 5 C 4.389692 3.970816 2.386587 1.460144 0.000000 6 Al 4.156286 3.239921 3.528383 4.135170 5.036809 7 O 2.626384 1.530575 2.582814 3.448113 4.708890 8 C 1.391719 2.718550 3.431802 3.410315 4.695209 9 C 2.393607 4.019965 4.672287 4.400561 5.565455 10 C 2.751841 4.546514 5.273619 4.918238 6.095931 11 C 2.385000 4.062225 4.880929 4.620011 5.871897 12 C 1.386115 2.784099 3.708475 3.683591 5.047557 13 C 5.081535 5.069923 3.636414 2.466420 1.395913 14 C 6.452787 6.333139 4.792230 3.738971 2.409172 15 C 7.133904 6.676138 5.017148 4.232046 2.773879 16 C 6.667635 5.893218 4.209055 3.744070 2.405314 17 C 5.356550 4.512300 2.828224 2.480046 1.396300 18 C 5.098260 4.587544 5.291841 5.837567 6.836538 19 O 5.325967 3.961081 3.809499 4.586015 5.147026 20 C 3.961078 3.854421 3.200996 2.717987 3.180404 21 N 3.941383 3.546602 3.238956 3.215474 3.900050 22 C 5.682657 4.200228 3.522341 4.238854 4.458036 23 H 2.445984 2.814467 2.083590 1.092461 2.179896 24 H 2.156952 2.826002 3.356021 3.473155 4.630990 25 H 3.378376 4.861403 5.402451 5.083278 6.110895 26 H 3.835548 5.630099 6.314069 5.869494 6.955447 27 H 3.368419 4.924910 5.720734 5.416673 6.598522 28 H 2.145750 2.931899 3.832935 3.925323 5.234697 29 H 4.763310 5.127219 3.949466 2.671945 2.150060 30 H 7.135996 7.212395 5.744714 4.608767 3.392178 31 H 8.210798 7.745929 6.079402 5.315651 3.857980 32 H 7.479853 6.517740 4.867056 4.617294 3.388181 33 H 5.255212 4.086574 2.502295 2.680915 2.142100 34 H 6.028923 5.525185 6.023772 6.470440 7.315849 35 H 5.528593 4.876196 5.772232 6.490481 7.547650 36 H 4.755912 4.641158 5.492374 5.901579 6.999677 37 H 5.558229 4.290809 3.285180 3.681890 3.668511 38 H 5.382924 3.740040 3.046774 3.963717 4.245252 39 H 6.773946 5.256513 4.557590 5.243145 5.286614 6 7 8 9 10 6 Al 0.000000 7 O 1.903186 0.000000 8 C 5.498061 3.891578 0.000000 9 C 6.488889 5.011298 1.386983 0.000000 10 C 6.400595 5.171215 2.403441 1.391297 0.000000 11 C 5.296823 4.301191 2.785686 2.414580 1.389819 12 C 4.011097 2.917934 2.429263 2.797449 2.410872 13 C 6.026085 5.794087 5.225968 5.798954 6.210264 14 C 7.117302 7.034924 6.537309 7.078591 7.517393 15 C 7.347621 7.347068 7.273908 7.996427 8.546029 16 C 6.549082 6.524878 6.918111 7.843886 8.472771 17 C 5.346815 5.166788 5.699613 6.716494 7.343040 18 C 1.945129 3.085826 6.482705 7.256948 6.871472 19 O 1.720389 2.932005 6.537300 7.690012 7.812920 20 C 3.016400 3.560471 4.988210 5.665831 5.496995 21 N 1.890821 2.822966 5.168274 5.968622 5.779328 22 C 2.827147 3.636154 6.723138 7.938855 8.234742 23 H 4.437871 3.650934 2.811995 3.561124 3.947909 24 H 5.931591 4.237081 1.085417 2.151320 3.391286 25 H 7.509862 5.979500 2.143118 1.083277 2.152393 26 H 7.378453 6.221318 3.384001 2.145825 1.083709 27 H 5.607362 4.901228 3.868864 3.395755 2.149079 28 H 3.183520 2.491072 3.405266 3.879803 3.399305 29 H 6.137494 5.837240 4.848979 5.195241 5.458961 30 H 7.962087 7.909257 7.141608 7.506310 7.861318 31 H 8.333362 8.403886 8.312483 8.997010 9.550251 32 H 7.046493 7.092621 7.752937 8.754149 9.431679 33 H 4.900420 4.671828 5.697535 6.861956 7.535392 34 H 2.543156 4.043537 7.419932 8.153749 7.692721 35 H 2.576071 3.363873 6.870924 7.698223 7.386643 36 H 2.563755 3.265439 6.110668 6.707731 6.157635 37 H 3.040415 3.891707 6.551782 7.686095 7.944963 38 H 3.287858 3.499291 6.280470 7.576582 8.045345 39 H 3.688428 4.651543 7.803556 9.030178 9.328624 11 12 13 14 15 11 C 0.000000 12 C 1.389586 0.000000 13 C 6.101739 5.551425 0.000000 14 C 7.455414 6.934767 1.386992 0.000000 15 C 8.434862 7.745228 2.402524 1.390330 0.000000 16 C 8.273881 7.395124 2.783726 2.414672 1.392426 17 C 7.083920 6.122064 2.418731 2.787467 2.403970 18 C 5.589279 4.527775 7.695003 8.828154 9.170297 19 O 6.831567 5.492635 6.291584 7.163044 7.062704 20 C 4.601667 3.718156 3.589140 4.670820 5.283299 21 N 4.726633 3.647400 4.575826 5.657371 6.105024 22 C 7.409081 6.079950 5.653828 6.341490 6.026924 23 H 3.710574 2.992825 2.645303 4.026722 4.813132 24 H 3.871019 3.409512 5.266225 6.484335 7.078541 25 H 3.396813 3.880722 6.241642 7.425542 8.350654 26 H 2.145365 3.390425 6.911012 8.157790 9.270290 27 H 1.083184 2.141642 6.731560 8.050504 9.081764 28 H 2.159993 1.082470 5.813999 7.166064 7.902506 29 H 5.400085 5.058584 1.084440 2.150017 3.389081 30 H 7.869888 7.513499 2.145191 1.083428 2.149821 31 H 9.469418 8.813377 3.384068 2.146039 1.084186 32 H 9.210747 8.258613 3.867188 3.395681 2.150927 33 H 7.207470 6.104459 3.392954 3.870495 3.394247 34 H 6.368063 5.383291 8.096272 9.138525 9.451786 35 H 6.158756 5.079471 8.508584 9.653419 9.923140 36 H 4.824858 3.941260 7.736745 8.941586 9.438914 37 H 7.150271 5.903432 4.745062 5.370710 5.105126 38 H 7.363133 6.016029 5.566918 6.279746 5.906475 39 H 8.484633 7.156467 6.433882 6.956135 6.471511 16 17 18 19 20 16 C 0.000000 17 C 1.383648 0.000000 18 C 8.449392 7.261199 0.000000 19 O 6.051795 4.992162 3.191309 0.000000 20 C 5.000232 4.013990 4.333784 3.869728 0.000000 21 N 5.601581 4.511577 3.219719 2.923253 1.168919 22 C 4.909113 3.982583 4.529115 1.394972 4.004430 23 H 4.581070 3.436500 5.902117 5.230090 2.708136 24 H 6.640391 5.460974 7.092355 6.730304 5.525431 25 H 8.272372 7.232874 8.326099 8.636027 6.588245 26 H 9.312970 8.248019 7.727088 8.834946 6.331814 27 H 8.983742 7.829289 5.592375 7.241681 4.895218 28 H 7.484167 6.207060 3.495752 4.797104 3.299322 29 H 3.867870 3.398541 7.635287 6.681952 3.487549 30 H 3.396446 3.870849 9.585702 8.106230 5.310346 31 H 2.148565 3.384758 10.149021 7.955941 6.255657 32 H 1.083480 2.140837 8.962890 6.298630 5.822582 33 H 2.154180 1.083211 6.844824 4.328847 4.233706 34 H 8.774733 7.687011 1.095322 3.480054 4.607524 35 H 9.101179 7.879923 1.094190 3.495048 5.292354 36 H 8.832965 7.615316 1.095782 4.086169 4.358881 37 H 4.106053 3.247076 4.837474 2.080718 3.279737 38 H 4.676464 3.664700 5.059441 2.071387 4.431252 39 H 5.315730 4.611515 5.172585 2.045736 4.909016 21 22 23 24 25 21 N 0.000000 22 C 3.388624 0.000000 23 H 3.340575 5.097660 0.000000 24 H 5.707940 6.748320 3.139256 0.000000 25 H 6.963495 8.795086 4.283535 2.476431 0.000000 26 H 6.677234 9.271051 4.851072 4.285488 2.475918 27 H 4.987245 7.931588 4.501027 4.954191 4.291167 28 H 2.965944 5.558180 3.411167 4.295708 4.963077 29 H 4.563848 6.244311 2.387896 5.060623 5.636440 30 H 6.379203 7.336672 4.706798 7.147809 7.781784 31 H 7.082957 6.856304 5.877237 8.087362 9.299432 32 H 6.295111 5.023563 5.535697 7.397390 9.174040 33 H 4.454241 3.244943 3.759723 5.391526 7.425372 34 H 3.523683 4.784554 6.559883 8.048416 9.231158 35 H 4.160200 4.878477 6.610688 7.407198 8.742028 36 H 3.390360 5.348847 5.762889 6.848827 7.784742 37 H 2.928623 1.100979 4.534851 6.624220 8.526236 38 H 3.914764 1.100538 4.908585 6.148609 8.357985 39 H 4.300940 1.096177 6.136210 7.789400 9.875752 26 27 28 29 30 26 H 0.000000 27 H 2.472782 0.000000 28 H 4.293979 2.485398 0.000000 29 H 6.064157 5.964574 5.399798 0.000000 30 H 8.382599 8.391501 7.781483 2.478291 0.000000 31 H 10.235457 10.095287 8.965358 4.284422 2.473526 32 H 10.302335 9.934883 8.299077 4.951283 4.290184 33 H 8.511145 7.984997 6.119631 4.281839 4.953869 34 H 8.502797 6.256893 4.317000 8.053940 9.855459 35 H 8.254828 6.208798 4.124300 8.493769 10.460877 36 H 6.933409 4.693905 2.887110 7.524871 9.625474 37 H 8.942666 7.652557 5.431218 5.357264 6.332598 38 H 9.108510 8.012516 5.655005 6.209583 7.328839 39 H 10.362268 8.975387 6.592538 7.102264 7.940830 31 32 33 34 35 31 H 0.000000 32 H 2.475341 0.000000 33 H 4.290630 2.484914 0.000000 34 H 10.376701 9.254052 7.316142 0.000000 35 H 10.908320 9.544876 7.343229 1.761164 0.000000 36 H 10.443564 9.449541 7.303629 1.760894 1.764134 37 H 5.936981 4.341334 2.751613 5.028098 5.392866 38 H 6.760126 4.746765 2.732982 5.500870 5.293311 39 H 7.183151 5.228370 3.859058 5.265455 5.436409 36 37 38 39 36 H 0.000000 37 H 5.529073 0.000000 38 H 5.810461 1.773113 0.000000 39 H 6.092572 1.775396 1.772898 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2795314 0.2157934 0.1454256 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2044.5212814838 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2044.4903770076 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46251340 A.U. after 10 cycles Convg = 0.7709D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12611552D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162800 -0.000007913 0.000223284 2 16 0.000914432 -0.000200929 -0.000860373 3 7 0.000084745 0.000541386 -0.000940320 4 6 -0.000271072 -0.000160277 -0.001657997 5 6 -0.000243345 -0.000416669 -0.001732711 6 13 -0.001102089 -0.000689805 0.000196583 7 8 -0.000182491 0.000343168 -0.000994803 8 6 0.000269774 0.000009103 0.000025202 9 6 0.000338119 0.000036193 0.000009995 10 6 0.000113869 0.000061375 0.000141160 11 6 -0.000346471 0.000019901 0.000366113 12 6 -0.000549713 -0.000014100 0.000458819 13 6 0.000295192 -0.000339102 -0.001361327 14 6 0.000465924 0.000172024 -0.000001701 15 6 0.000073397 0.000518581 0.000875646 16 6 -0.000486704 0.000179155 0.000179714 17 6 -0.000680138 -0.000304505 -0.001174475 18 6 -0.000080949 -0.000123489 -0.000840276 19 8 0.000231728 0.000015163 -0.000723090 20 6 0.002089298 0.002060751 0.007548172 21 7 -0.000659022 -0.001918989 0.000463877 22 6 -0.000055792 0.000115745 0.000100206 23 1 -0.000023997 0.000000274 -0.000129675 24 1 0.000050109 0.000001789 -0.000012990 25 1 0.000054451 0.000005920 -0.000011528 26 1 0.000023431 0.000009441 0.000007221 27 1 -0.000048618 0.000002133 0.000041902 28 1 -0.000082934 -0.000008554 0.000062806 29 1 0.000049691 -0.000051069 -0.000166801 30 1 0.000081330 0.000032757 0.000037532 31 1 0.000024739 0.000090943 0.000172295 32 1 -0.000068122 0.000032498 0.000069911 33 1 -0.000100630 -0.000031809 -0.000130044 34 1 0.000056485 0.000011775 -0.000080136 35 1 -0.000072295 -0.000032831 -0.000134136 36 1 0.000031213 0.000004626 -0.000100854 37 1 0.000034994 -0.000028336 0.000004104 38 1 -0.000047321 0.000056036 -0.000011349 39 1 -0.000018419 0.000007640 0.000080041 ------------------------------------------------------------------- Cartesian Forces: Max 0.007548172 RMS 0.000876428 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.871103 -1.403850 -0.614234 2 16 0 1.152349 -0.017572 -1.501351 3 7 0 -0.496155 -0.032647 -1.147734 4 6 0 -0.998246 -0.809903 -0.260646 5 6 0 -2.433016 -0.809167 0.010517 6 13 0 1.275558 2.571369 0.442542 7 8 0 1.740846 1.212287 -0.805766 8 6 0 1.711204 -2.659986 -1.191670 9 6 0 2.248053 -3.766745 -0.550887 10 6 0 2.947978 -3.603599 0.640412 11 6 0 3.110548 -2.339935 1.195677 12 6 0 2.566031 -1.224170 0.571562 13 6 0 -2.951978 -1.691595 0.959487 14 6 0 -4.322461 -1.764731 1.159843 15 6 0 -5.172808 -0.950526 0.420259 16 6 0 -4.655010 -0.042209 -0.499349 17 6 0 -3.288486 0.032653 -0.703024 18 6 0 2.945177 3.246815 1.177139 19 8 0 0.152898 3.628689 -0.319976 20 6 0 -0.363615 0.570111 1.993125 21 7 0 0.312695 1.446024 1.618309 22 6 0 -1.162360 3.400175 -0.724719 23 1 0 -0.397232 -1.536372 0.291114 24 1 0 1.174644 -2.773047 -2.128391 25 1 0 2.128515 -4.751922 -0.985196 26 1 0 3.374291 -4.468174 1.135583 27 1 0 3.657155 -2.218790 2.122950 28 1 0 2.675982 -0.233727 0.994263 29 1 0 -2.278197 -2.310173 1.542053 30 1 0 -4.727576 -2.454244 1.890772 31 1 0 -6.244789 -1.016110 0.568583 32 1 0 -5.320957 0.602072 -1.060909 33 1 0 -2.865179 0.726438 -1.419140 34 1 0 2.746093 3.969663 1.975608 35 1 0 3.563790 3.754218 0.430733 36 1 0 3.552329 2.446344 1.614557 37 1 0 -1.724383 2.790117 -0.000765 38 1 0 -1.204767 2.880012 -1.693637 39 1 0 -1.687982 4.355460 -0.837641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.795927 0.000000 3 N 2.787244 1.686072 0.000000 4 C 2.951434 2.606185 1.281853 0.000000 5 C 4.389693 3.970795 2.386620 1.460169 0.000000 6 Al 4.156178 3.239833 3.528292 4.134931 5.036684 7 O 2.626371 1.530594 2.582823 3.448048 4.708897 8 C 1.391717 2.718561 3.431803 3.410387 4.695247 9 C 2.393612 4.019981 4.672300 4.400638 5.565505 10 C 2.751852 4.546540 5.273634 4.918265 6.095959 11 C 2.385007 4.062250 4.880928 4.619964 5.871879 12 C 1.386118 2.784124 3.708462 3.683512 5.047521 13 C 5.081487 5.069870 3.636420 2.466409 1.395903 14 C 6.452737 6.333093 4.792247 3.738969 2.409160 15 C 7.133888 6.676122 5.017189 4.232064 2.773866 16 C 6.667639 5.893219 4.209105 3.744095 2.405295 17 C 5.356565 4.512302 2.828276 2.480080 1.396292 18 C 5.098170 4.587457 5.291755 5.837360 6.836443 19 O 5.325906 3.961031 3.809441 4.585821 5.146915 20 C 3.960910 3.854204 3.200918 2.717844 3.180497 21 N 3.941405 3.546747 3.239089 3.215314 3.899975 22 C 5.682672 4.200242 3.522363 4.238756 4.457993 23 H 2.445928 2.814407 2.083568 1.092435 2.179903 24 H 2.156948 2.826008 3.356047 3.473307 4.631087 25 H 3.378381 4.861419 5.402487 5.083417 6.111000 26 H 3.835559 5.630125 6.314094 5.869539 6.955496 27 H 3.368425 4.924934 5.720714 5.416572 6.598453 28 H 2.145759 2.931939 3.832888 3.925140 5.234572 29 H 4.763159 5.127083 3.949399 2.671855 2.150022 30 H 7.135892 7.212309 5.744699 4.608726 3.392145 31 H 8.210792 7.745925 6.079451 5.315670 3.857963 32 H 7.479905 6.517795 4.867147 4.617351 3.388179 33 H 5.255318 4.086667 2.502428 2.681024 2.142141 34 H 6.028892 5.525152 6.023780 6.470329 7.315871 35 H 5.528365 4.875900 5.771920 6.490099 7.547367 36 H 4.755841 4.641085 5.492347 5.901463 6.999689 37 H 5.558168 4.290742 3.285130 3.681705 3.668396 38 H 5.383082 3.740183 3.046921 3.963784 4.245324 39 H 6.773969 5.256558 4.557641 5.243055 5.286569 6 7 8 9 10 6 Al 0.000000 7 O 1.903121 0.000000 8 C 5.497955 3.891567 0.000000 9 C 6.488785 5.011285 1.386985 0.000000 10 C 6.400497 5.171204 2.403444 1.391296 0.000000 11 C 5.296726 4.301179 2.785682 2.414575 1.389819 12 C 4.010994 2.917924 2.429256 2.797444 2.410873 13 C 6.025957 5.794070 5.225948 5.798948 6.210238 14 C 7.117169 7.034908 6.537294 7.078581 7.517348 15 C 7.347494 7.347074 7.273939 7.996461 8.546018 16 C 6.549014 6.524923 6.918146 7.843921 8.472779 17 C 5.346766 5.166844 5.699648 6.716535 7.343068 18 C 1.945118 3.085714 6.482611 7.256865 6.871409 19 O 1.720386 2.931991 6.537247 7.689957 7.812862 20 C 3.015995 3.560188 4.988118 5.665786 5.496939 21 N 1.891014 2.823187 5.168281 5.968584 5.779248 22 C 2.827165 3.636211 6.723166 7.938884 8.234763 23 H 4.437870 3.650979 2.811879 3.561048 3.947895 24 H 5.931497 4.237075 1.085415 2.151316 3.391283 25 H 7.509764 5.979487 2.143123 1.083276 2.152386 26 H 7.378357 6.221303 3.384008 2.145832 1.083710 27 H 5.607262 4.901214 3.868861 3.395753 2.149081 28 H 3.183416 2.491091 3.405266 3.879798 3.399299 29 H 6.137390 5.837181 4.848807 5.195087 5.458829 30 H 7.961895 7.909188 7.141545 7.506248 7.861205 31 H 8.333157 8.403865 8.312559 8.997086 9.550247 32 H 7.046454 7.092709 7.753026 8.754234 9.431726 33 H 4.900544 4.672017 5.697622 6.862048 7.535501 34 H 2.543224 4.043475 7.419898 8.153725 7.692711 35 H 2.575903 3.363550 6.870683 7.698028 7.386520 36 H 2.563774 3.265323 6.110586 6.707665 6.157598 37 H 3.040398 3.891707 6.551728 7.686047 7.944915 38 H 3.287938 3.499466 6.280640 7.576756 8.045514 39 H 3.688417 4.651603 7.803607 9.030217 9.328633 11 12 13 14 15 11 C 0.000000 12 C 1.389587 0.000000 13 C 6.101669 5.551342 0.000000 14 C 7.455318 6.934667 1.386980 0.000000 15 C 8.434792 7.745153 2.402506 1.390325 0.000000 16 C 8.273847 7.395087 2.783701 2.414661 1.392420 17 C 7.083918 6.122054 2.418721 2.787465 2.403970 18 C 5.589228 4.527713 7.694914 8.828049 9.170180 19 O 6.831499 5.492567 6.291479 7.162938 7.062599 20 C 4.601533 3.717945 3.589338 4.671007 5.283425 21 N 4.726531 3.647347 4.575674 5.657190 6.104876 22 C 7.409085 6.079952 5.653796 6.341456 6.026879 23 H 3.710589 2.992833 2.645287 4.026693 4.813109 24 H 3.871013 3.409505 5.266264 6.484392 7.078654 25 H 3.396804 3.880716 6.241699 7.425603 8.350762 26 H 2.145361 3.390423 6.911012 8.157768 9.270298 27 H 1.083185 2.141641 6.731435 8.050342 9.081624 28 H 2.159984 1.082471 5.813822 7.165863 7.902327 29 H 5.399948 5.058439 1.084437 2.150025 3.389076 30 H 7.869715 7.513329 2.145151 1.083423 2.149839 31 H 9.469324 8.813277 3.384034 2.146012 1.084179 32 H 9.210748 8.258614 3.867166 3.395658 2.150900 33 H 7.207582 6.104573 3.392976 3.870497 3.394223 34 H 6.368057 5.383276 8.096318 9.138555 9.451791 35 H 6.158675 5.079341 8.508331 9.653152 9.922846 36 H 4.824842 3.941230 7.736774 8.941601 9.438913 37 H 7.150208 5.903364 4.744978 5.370629 5.105027 38 H 7.363283 6.016175 5.566992 6.279808 5.906515 39 H 8.484609 7.156448 6.433835 6.956088 6.471461 16 17 18 19 20 16 C 0.000000 17 C 1.383645 0.000000 18 C 8.449327 7.261157 0.000000 19 O 6.051747 4.992127 3.191238 0.000000 20 C 5.000343 4.014094 4.333438 3.869383 0.000000 21 N 5.601553 4.511619 3.219851 2.923441 1.168378 22 C 4.909115 3.982599 4.529066 1.394969 4.004240 23 H 4.581050 3.436495 5.902170 5.230098 2.708365 24 H 6.640491 5.461059 7.092253 6.730272 5.525382 25 H 8.272463 7.232958 8.326009 8.635984 6.588258 26 H 9.312993 8.248062 7.727026 8.834887 6.331796 27 H 8.983654 7.829244 5.592344 7.241596 4.895040 28 H 7.484049 6.206982 3.495723 4.797023 3.298944 29 H 3.867845 3.398513 7.635242 6.681876 3.487854 30 H 3.396448 3.870842 9.585535 8.106079 5.310495 31 H 2.148571 3.384761 10.148809 7.955758 6.255687 32 H 1.083483 2.140855 8.962840 6.298610 5.822662 33 H 2.154142 1.083213 6.844940 4.328973 4.233889 34 H 8.774785 7.687084 1.095306 3.480033 4.607336 35 H 9.100911 7.879667 1.094195 3.494783 5.291892 36 H 8.833001 7.615369 1.095775 4.086134 4.358690 37 H 4.105999 3.247029 4.837439 2.080693 3.279591 38 H 4.676524 3.664786 5.059440 2.071405 4.431184 39 H 5.315749 4.611550 5.172484 2.045730 4.908773 21 22 23 24 25 21 N 0.000000 22 C 3.388845 0.000000 23 H 3.340678 5.097728 0.000000 24 H 5.708001 6.748374 3.139135 0.000000 25 H 6.963475 8.795135 4.283472 2.476432 0.000000 26 H 6.677136 9.271076 4.851080 4.285491 2.475919 27 H 4.987078 7.931564 4.501041 4.954186 4.291162 28 H 2.965826 5.558148 3.411150 4.295711 4.963070 29 H 4.563722 6.244312 2.387812 5.060486 5.636331 30 H 6.378923 7.336606 4.706726 7.147833 7.781805 31 H 7.082698 6.856186 5.877208 8.087551 9.299609 32 H 6.295117 5.023578 5.535700 7.397553 9.174183 33 H 4.454523 3.245101 3.759793 5.391624 7.425478 34 H 3.523896 4.784568 6.560063 8.048379 9.231133 35 H 4.160255 4.878207 6.610563 7.406911 8.741813 36 H 3.390558 5.348860 5.763034 6.848729 7.784664 37 H 2.928766 1.100977 4.534868 6.624194 8.526211 38 H 3.915098 1.100531 4.908747 6.148796 8.358175 39 H 4.301071 1.096175 6.136270 7.789498 9.875820 26 27 28 29 30 26 H 0.000000 27 H 2.472779 0.000000 28 H 4.293967 2.485380 0.000000 29 H 6.064058 5.964410 5.399592 0.000000 30 H 8.382510 8.391249 7.781201 2.478270 0.000000 31 H 10.235474 10.095097 8.965125 4.284402 2.473530 32 H 10.302394 9.934824 8.298996 4.951261 4.290175 33 H 8.511263 7.985087 6.119713 4.281848 4.953866 34 H 8.502786 6.256891 4.316994 8.054055 9.855430 35 H 8.254724 6.208796 4.124255 8.493568 10.460568 36 H 6.933374 4.693924 2.887131 7.524941 9.625429 37 H 8.942626 7.652468 5.431107 5.357235 6.332489 38 H 9.108683 8.012640 5.655120 6.209667 7.328879 39 H 10.362275 8.975319 6.592472 7.102251 7.940746 31 32 33 34 35 31 H 0.000000 32 H 2.475322 0.000000 33 H 4.290603 2.484883 0.000000 34 H 10.376589 9.254102 7.316365 0.000000 35 H 10.907944 9.544619 7.343101 1.761160 0.000000 36 H 10.443475 9.449586 7.303821 1.760930 1.764117 37 H 5.936799 4.341289 2.751722 5.028174 5.392630 38 H 6.760120 4.746828 2.733166 5.500909 5.293045 39 H 7.183016 5.228411 3.859240 5.265381 5.436117 36 37 38 39 36 H 0.000000 37 H 5.529117 0.000000 38 H 5.810523 1.773103 0.000000 39 H 6.092525 1.775383 1.772899 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2795367 0.2157950 0.1454280 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2044.5386832694 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2044.5077784688 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46251414 A.U. after 7 cycles Convg = 0.5770D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12602115D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000163778 -0.000007571 0.000224197 2 16 0.000933578 -0.000209726 -0.000867946 3 7 0.000074336 0.000554594 -0.000910128 4 6 -0.000302301 -0.000183236 -0.001712391 5 6 -0.000218469 -0.000408780 -0.001732102 6 13 -0.001116394 -0.000698198 0.000228560 7 8 -0.000193611 0.000339447 -0.000988305 8 6 0.000273843 0.000008289 0.000022625 9 6 0.000341399 0.000036170 0.000009122 10 6 0.000115397 0.000062591 0.000141109 11 6 -0.000349339 0.000021602 0.000367720 12 6 -0.000555322 -0.000014222 0.000461852 13 6 0.000305254 -0.000345964 -0.001368714 14 6 0.000467806 0.000170974 0.000004406 15 6 0.000075128 0.000521999 0.000888387 16 6 -0.000496623 0.000183488 0.000183109 17 6 -0.000684565 -0.000299609 -0.001182889 18 6 -0.000078946 -0.000125558 -0.000857345 19 8 0.000234220 0.000009489 -0.000722500 20 6 0.001401168 0.001164802 0.007929202 21 7 0.000047574 -0.001004125 0.000037548 22 6 -0.000060972 0.000115333 0.000109251 23 1 -0.000013724 0.000006413 -0.000102731 24 1 0.000047840 0.000001507 -0.000013635 25 1 0.000051988 0.000005593 -0.000011646 26 1 0.000021863 0.000009000 0.000006716 27 1 -0.000047378 0.000002157 0.000039991 28 1 -0.000079383 -0.000008262 0.000059794 29 1 0.000047768 -0.000046420 -0.000156115 30 1 0.000074912 0.000030029 0.000036799 31 1 0.000018723 0.000087188 0.000164024 32 1 -0.000064039 0.000030536 0.000065978 33 1 -0.000094201 -0.000030398 -0.000121956 34 1 0.000055152 0.000013608 -0.000073376 35 1 -0.000069552 -0.000031162 -0.000130292 36 1 0.000032013 0.000003755 -0.000095625 37 1 0.000031648 -0.000029649 0.000003718 38 1 -0.000044085 0.000055563 -0.000014399 39 1 -0.000018930 0.000008753 0.000077987 ------------------------------------------------------------------- Cartesian Forces: Max 0.007929202 RMS 0.000864876 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001092 Magnitude of corrector gradient = 0.0093229360 Magnitude of analytic gradient = 0.0093550617 Magnitude of difference = 0.0001957437 Angle between gradients (degrees)= 1.1846 Pt 66 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17241 NET REACTION COORDINATE UP TO THIS POINT = 4.30972 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870635 -1.403865 -0.613606 2 16 0 1.153350 -0.017786 -1.502282 3 7 0 -0.495985 -0.031298 -1.149930 4 6 0 -0.999086 -0.810394 -0.265451 5 6 0 -2.433609 -0.810299 0.005662 6 13 0 1.274155 2.570463 0.442809 7 8 0 1.740453 1.212990 -0.807870 8 6 0 1.711984 -2.659952 -1.191617 9 6 0 2.249025 -3.766630 -0.550872 10 6 0 2.948291 -3.603414 0.640812 11 6 0 3.109539 -2.339865 1.196723 12 6 0 2.564454 -1.224202 0.572863 13 6 0 -2.951105 -1.692546 0.955671 14 6 0 -4.321146 -1.764245 1.159848 15 6 0 -5.172585 -0.949056 0.422731 16 6 0 -4.656383 -0.041681 -0.498848 17 6 0 -3.290385 0.031829 -0.706325 18 6 0 2.944921 3.246436 1.174750 19 8 0 0.153356 3.628672 -0.321468 20 6 0 -0.359599 0.573436 2.015567 21 7 0 0.312760 1.443487 1.618317 22 6 0 -1.162549 3.400503 -0.724430 23 1 0 -0.397745 -1.535747 0.287706 24 1 0 1.176276 -2.772996 -2.128835 25 1 0 2.130286 -4.751726 -0.985583 26 1 0 3.375027 -4.467865 1.135834 27 1 0 3.655556 -2.218695 2.124334 28 1 0 2.673324 -0.233947 0.996280 29 1 0 -2.276520 -2.311619 1.536777 30 1 0 -4.724978 -2.453237 1.891970 31 1 0 -6.244231 -1.013273 0.574083 32 1 0 -5.323227 0.603115 -1.058740 33 1 0 -2.868381 0.725525 -1.423312 34 1 0 2.747801 3.969998 1.973057 35 1 0 3.561613 3.753271 0.426338 36 1 0 3.553320 2.446461 1.611346 37 1 0 -1.723377 2.789192 -0.000601 38 1 0 -1.206274 2.881846 -1.694100 39 1 0 -1.688613 4.355815 -0.835104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.795956 0.000000 3 N 2.787916 1.686606 0.000000 4 C 2.951054 2.605947 1.281563 0.000000 5 C 4.388887 3.970925 2.386760 1.459917 0.000000 6 Al 4.155368 3.239909 3.526949 4.135148 5.036681 7 O 2.627282 1.530264 2.582036 3.448677 4.709386 8 C 1.391769 2.718386 3.433175 3.410066 4.694745 9 C 2.393694 4.019889 4.674040 4.401252 5.565670 10 C 2.751894 4.546580 5.275396 4.919762 6.096700 11 C 2.385010 4.062432 4.882220 4.621475 5.872367 12 C 1.386135 2.784399 3.709086 3.684131 5.047144 13 C 5.078892 5.068816 3.636057 2.465706 1.395951 14 C 6.450827 6.333021 4.792706 3.738635 2.409347 15 C 7.133568 6.677603 5.018578 4.232128 2.774020 16 C 6.668634 5.895799 4.211048 3.744491 2.405417 17 C 5.357793 4.514730 2.830096 2.480678 1.396485 18 C 5.096823 4.585998 5.290322 5.838428 6.837576 19 O 5.325488 3.961183 3.808329 4.586564 5.148191 20 C 3.974445 3.874767 3.225627 2.743532 3.202492 21 N 3.939019 3.546837 3.239174 3.217064 3.901634 22 C 5.682820 4.201564 3.521735 4.238990 4.458642 23 H 2.444444 2.813211 2.083222 1.092580 2.179579 24 H 2.156982 2.825646 3.357324 3.472205 4.630284 25 H 3.378455 4.861231 5.404327 5.083862 6.111182 26 H 3.835600 5.630160 6.316057 5.871418 6.956675 27 H 3.368412 4.925178 5.721958 5.418493 6.599263 28 H 2.145869 2.932552 3.832989 3.925666 5.233954 29 H 4.758893 5.124603 3.948236 2.670869 2.150105 30 H 7.133107 7.211595 5.744852 4.608217 3.392311 31 H 8.210616 7.747676 6.081022 5.315780 3.858126 32 H 7.481829 6.521372 4.869605 4.617955 3.388301 33 H 5.258155 4.090607 2.505151 2.682154 2.142369 34 H 6.028155 5.524734 6.023750 6.473193 7.319077 35 H 5.526024 4.872390 5.768161 6.488882 7.546246 36 H 4.754666 4.639726 5.491885 5.903717 7.002001 37 H 5.556476 4.290656 3.283689 3.681272 3.668897 38 H 5.385365 3.743326 3.047465 3.964417 4.245878 39 H 6.774306 5.258352 4.557218 5.243059 5.286837 6 7 8 9 10 6 Al 0.000000 7 O 1.903777 0.000000 8 C 5.497298 3.892011 0.000000 9 C 6.488183 5.012115 1.386976 0.000000 10 C 6.399898 5.172552 2.403408 1.391303 0.000000 11 C 5.296069 4.302972 2.785639 2.414588 1.389818 12 C 4.010146 2.919812 2.429295 2.797538 2.410933 13 C 6.024043 5.793352 5.224090 5.797658 6.209140 14 C 7.114157 7.034118 6.536845 7.078365 7.516426 15 C 7.344921 7.347034 7.275340 7.997931 8.546449 16 C 6.548381 6.526040 6.920359 7.846184 8.474422 17 C 5.347915 5.168634 5.701306 6.718446 7.345124 18 C 1.945286 3.084872 6.481145 7.255697 6.870629 19 O 1.720498 2.931038 6.537069 7.689925 7.812856 20 C 3.021727 3.576457 5.003227 5.676944 5.502560 21 N 1.891078 2.824504 5.166408 5.966559 5.776915 22 C 2.826471 3.635876 6.723862 7.939569 8.235153 23 H 4.436245 3.650716 2.811261 3.561663 3.949163 24 H 5.930893 4.236900 1.085421 2.151293 3.391249 25 H 7.509175 5.980082 2.143116 1.083276 2.152420 26 H 7.377805 6.222694 3.383975 2.145831 1.083709 27 H 5.606660 4.903254 3.868812 3.395756 2.149071 28 H 3.182565 2.493759 3.405374 3.879892 3.399305 29 H 6.135046 5.835778 4.844960 5.191906 5.456202 30 H 7.957840 7.907727 7.140429 7.505278 7.859221 31 H 8.329857 8.403642 8.314482 8.998994 9.550693 32 H 7.046315 7.094396 7.756252 8.757373 9.434053 33 H 4.903754 4.675226 5.700428 6.865016 7.538832 34 H 2.544011 4.043440 7.419186 8.153184 7.692311 35 H 2.575223 3.360495 6.867921 7.695891 7.385321 36 H 2.564264 3.265050 6.109220 6.706629 6.157027 37 H 3.038033 3.890271 6.550832 7.685153 7.943633 38 H 3.288749 3.500526 6.283331 7.579465 8.048033 39 H 3.687619 4.651514 7.804623 9.031051 9.328908 11 12 13 14 15 11 C 0.000000 12 C 1.389613 0.000000 13 C 6.099880 5.548628 0.000000 14 C 7.453038 6.931643 1.387026 0.000000 15 C 8.433682 7.743385 2.402452 1.390260 0.000000 16 C 8.274428 7.395093 2.783695 2.414722 1.392515 17 C 7.085588 6.123159 2.418845 2.787643 2.404075 18 C 5.588769 4.526988 7.694456 8.826260 9.168511 19 O 6.831351 5.492140 6.291592 7.162334 7.062229 20 C 4.603558 3.723302 3.601938 4.678767 5.293387 21 N 4.723714 3.644127 4.574562 5.654451 6.102679 22 C 7.409008 6.079590 5.653391 6.340494 6.026196 23 H 3.711328 2.992156 2.643938 4.025658 4.812643 24 H 3.870975 3.409541 5.264677 6.484957 7.081333 25 H 3.396832 3.880809 6.240799 7.426230 8.353177 26 H 2.145361 3.390474 6.910484 8.157280 9.271040 27 H 1.083179 2.141631 6.729826 8.047641 9.079840 28 H 2.159943 1.082470 5.810625 7.161786 7.899280 29 H 5.396857 5.054368 1.084435 2.149928 3.388933 30 H 7.866122 7.509087 2.145212 1.083417 2.149785 31 H 9.467869 8.811210 3.384036 2.146004 1.084185 32 H 9.211937 8.259341 3.867153 3.395687 2.150972 33 H 7.210875 6.107523 3.393150 3.870684 3.394326 34 H 6.367725 5.382738 8.097963 9.138537 9.451619 35 H 6.158260 5.078487 8.506034 9.649814 9.919582 36 H 4.824704 3.940821 7.737495 8.940979 9.438419 37 H 7.148279 5.900990 4.744234 5.369249 5.103993 38 H 7.365418 6.018068 5.566937 6.279619 5.906640 39 H 8.484263 7.155944 6.432996 6.954509 6.470075 16 17 18 19 20 16 C 0.000000 17 C 1.383619 0.000000 18 C 8.449407 7.263001 0.000000 19 O 6.052814 4.994472 3.190236 0.000000 20 C 5.016274 4.036278 4.332638 3.880634 0.000000 21 N 5.601829 4.514354 3.221126 2.926296 1.169129 22 C 4.909827 3.984468 4.527906 1.395007 4.018037 23 H 4.581146 3.436969 5.901655 5.229343 2.726832 24 H 6.643557 5.462750 7.090510 6.730104 5.543788 25 H 8.275283 7.234919 8.324738 8.635993 6.600286 26 H 9.314871 8.250364 7.726379 8.834976 6.335303 27 H 8.983807 7.830937 5.592349 7.241481 4.891757 28 H 7.483114 6.207683 3.495523 4.796512 3.299914 29 H 3.867833 3.398703 7.634559 6.681649 3.496766 30 H 3.396515 3.871014 9.582694 8.104756 5.313432 31 H 2.148588 3.384803 10.146252 7.954796 6.262940 32 H 1.083477 2.140796 8.963141 6.300042 5.838651 33 H 2.154110 1.083222 6.848314 4.332807 4.259460 34 H 8.776436 7.690771 1.095305 3.480300 4.603735 35 H 9.099071 7.879209 1.094217 3.491555 5.292721 36 H 8.834195 7.618290 1.095776 4.085725 4.356897 37 H 4.106656 3.249095 4.835651 2.080819 3.291565 38 H 4.677488 3.666308 5.059215 2.071343 4.450533 39 H 5.315892 4.612929 5.171061 2.045827 4.919248 21 22 23 24 25 21 N 0.000000 22 C 3.390415 0.000000 23 H 3.339338 5.096657 0.000000 24 H 5.706622 6.749411 3.138152 0.000000 25 H 6.961635 8.796010 4.284241 2.476395 0.000000 26 H 6.674904 9.271536 4.852880 4.285458 2.475957 27 H 4.984166 7.931266 4.502096 4.954141 4.291185 28 H 2.961922 5.557337 3.410019 4.295843 4.963164 29 H 4.562000 6.243584 2.385781 5.056815 5.633503 30 H 6.374805 7.335034 4.705359 7.148001 7.781903 31 H 7.079563 6.855002 5.876767 8.091126 9.302748 32 H 6.295808 5.024778 5.536065 7.401808 9.177937 33 H 4.459443 3.248663 3.760980 5.394132 7.428227 34 H 3.526829 4.784516 6.561104 8.047557 9.230565 35 H 4.160645 4.875081 6.608286 7.403438 8.739404 36 H 3.392232 5.348408 5.763759 6.847045 7.783505 37 H 2.928766 1.100981 4.532717 6.623844 8.525629 38 H 3.917710 1.100535 4.908809 6.151649 8.360984 39 H 4.301909 1.096181 6.134945 7.791102 9.876940 26 27 28 29 30 26 H 0.000000 27 H 2.472770 0.000000 28 H 4.293940 2.485258 0.000000 29 H 6.062188 5.961827 5.395352 0.000000 30 H 8.380963 8.387034 7.775756 2.478137 0.000000 31 H 10.236205 10.092675 8.961495 4.284298 2.473550 32 H 10.304882 9.935447 8.298711 4.951243 4.290207 33 H 8.514732 7.988489 6.122541 4.282133 4.954046 34 H 8.502463 6.256742 4.316572 8.055610 9.854285 35 H 8.253803 6.209379 4.124536 8.491158 10.456405 36 H 6.932950 4.694389 2.887435 7.525418 9.623721 37 H 8.941481 7.650307 5.428086 5.356097 6.330442 38 H 9.111262 8.014571 5.656642 6.209354 7.328321 39 H 10.362546 8.974553 6.591387 7.101136 7.938491 31 32 33 34 35 31 H 0.000000 32 H 2.475291 0.000000 33 H 4.290614 2.484787 0.000000 34 H 10.375295 9.255765 7.321436 0.000000 35 H 10.903960 9.543025 7.343928 1.761136 0.000000 36 H 10.442111 9.450946 7.308147 1.760926 1.764105 37 H 5.935244 4.342524 2.755697 5.028027 5.389141 38 H 6.760001 4.748221 2.735991 5.501530 5.290406 39 H 7.180987 5.229072 3.862234 5.264636 5.433155 36 37 38 39 36 H 0.000000 37 H 5.528053 0.000000 38 H 5.811134 1.773110 0.000000 39 H 6.091684 1.775362 1.772881 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2793647 0.2156813 0.1454379 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2044.0198274156 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2043.9889344567 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46295742 A.U. after 10 cycles Convg = 0.7631D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12712908D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154614 0.000004235 0.000208817 2 16 0.000850229 -0.000163684 -0.000837194 3 7 0.000091717 0.000519704 -0.000919718 4 6 -0.000232382 -0.000050966 -0.001449962 5 6 -0.000216320 -0.000342616 -0.001598402 6 13 -0.001081279 -0.000806889 0.000160284 7 8 -0.000130461 0.000310539 -0.000918257 8 6 0.000274280 0.000021757 0.000019182 9 6 0.000341356 0.000049661 0.000007627 10 6 0.000099129 0.000070802 0.000147981 11 6 -0.000363678 0.000029919 0.000371938 12 6 -0.000545622 -0.000003431 0.000446893 13 6 0.000291267 -0.000289794 -0.001273286 14 6 0.000459090 0.000167109 -0.000010416 15 6 0.000091650 0.000498600 0.000825371 16 6 -0.000443587 0.000168703 0.000163954 17 6 -0.000629188 -0.000267314 -0.001100731 18 6 -0.000117857 -0.000153079 -0.000805977 19 8 0.000164323 -0.000062851 -0.000610275 20 6 0.002112883 0.002030390 0.006811891 21 7 -0.000713426 -0.001972503 0.000538623 22 6 -0.000081946 0.000117346 0.000088696 23 1 -0.000022722 0.000019156 -0.000093833 24 1 0.000051465 0.000002483 -0.000014066 25 1 0.000056351 0.000006883 -0.000012119 26 1 0.000022031 0.000010395 0.000008564 27 1 -0.000051972 0.000003078 0.000043875 28 1 -0.000080975 -0.000008217 0.000061299 29 1 0.000050756 -0.000047884 -0.000161069 30 1 0.000080997 0.000030403 0.000035036 31 1 0.000024221 0.000088380 0.000167704 32 1 -0.000065122 0.000030248 0.000066804 33 1 -0.000096715 -0.000030087 -0.000126315 34 1 0.000048827 0.000009121 -0.000078560 35 1 -0.000074307 -0.000033051 -0.000131902 36 1 0.000028819 0.000002984 -0.000098626 37 1 0.000027091 -0.000026084 0.000001582 38 1 -0.000047314 0.000056022 -0.000012454 39 1 -0.000016991 0.000010533 0.000077037 ------------------------------------------------------------------- Cartesian Forces: Max 0.006811891 RMS 0.000812400 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870630 -1.403850 -0.613593 2 16 0 1.153343 -0.017775 -1.502301 3 7 0 -0.495957 -0.031280 -1.150014 4 6 0 -0.999051 -0.810240 -0.265367 5 6 0 -2.433618 -0.810246 0.005608 6 13 0 1.274103 2.570348 0.442809 7 8 0 1.740489 1.212995 -0.807866 8 6 0 1.712029 -2.659936 -1.191615 9 6 0 2.249077 -3.766610 -0.550867 10 6 0 2.948294 -3.603396 0.640845 11 6 0 3.109472 -2.339853 1.196786 12 6 0 2.564385 -1.224195 0.572916 13 6 0 -2.951072 -1.692536 0.955580 14 6 0 -4.321086 -1.764234 1.159839 15 6 0 -5.172553 -0.949002 0.422814 16 6 0 -4.656403 -0.041681 -0.498836 17 6 0 -3.290421 0.031824 -0.706404 18 6 0 2.944868 3.246385 1.174655 19 8 0 0.153322 3.628598 -0.321427 20 6 0 -0.359361 0.573588 2.015309 21 7 0 0.312682 1.443318 1.618610 22 6 0 -1.162587 3.400522 -0.724418 23 1 0 -0.397777 -1.535710 0.287652 24 1 0 1.176433 -2.772980 -2.128893 25 1 0 2.130462 -4.751699 -0.985627 26 1 0 3.375072 -4.467828 1.135866 27 1 0 3.655364 -2.218685 2.124473 28 1 0 2.673101 -0.233971 0.996449 29 1 0 -2.276403 -2.311775 1.536408 30 1 0 -4.724799 -2.453185 1.892056 31 1 0 -6.244162 -1.012995 0.574525 32 1 0 -5.323329 0.603170 -1.058577 33 1 0 -2.868579 0.725416 -1.423594 34 1 0 2.747944 3.970056 1.972884 35 1 0 3.561296 3.753131 0.425943 36 1 0 3.553438 2.446457 1.611076 37 1 0 -1.723369 2.789079 -0.000665 38 1 0 -1.206392 2.882057 -1.694180 39 1 0 -1.688658 4.355860 -0.834844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.795969 0.000000 3 N 2.787908 1.686559 0.000000 4 C 2.951051 2.605918 1.281593 0.000000 5 C 4.388887 3.970906 2.386793 1.459935 0.000000 6 Al 4.155247 3.239817 3.526850 4.134866 5.036542 7 O 2.627271 1.530285 2.582049 3.448603 4.709396 8 C 1.391768 2.718395 3.433186 3.410171 4.694794 9 C 2.393699 4.019904 4.674065 4.401361 5.565734 10 C 2.751905 4.546603 5.275420 4.919805 6.096736 11 C 2.385017 4.062457 4.882223 4.621425 5.872347 12 C 1.386137 2.784423 3.709074 3.684040 5.047101 13 C 5.078824 5.068750 3.636054 2.465674 1.395938 14 C 6.450758 6.332968 4.792720 3.738614 2.409331 15 C 7.133545 6.677591 5.018621 4.232136 2.774001 16 C 6.668645 5.895817 4.211110 3.744518 2.405395 17 C 5.357818 4.514748 2.830159 2.480718 1.396479 18 C 5.096715 4.585891 5.290223 5.838182 6.837473 19 O 5.325415 3.961129 3.808258 4.586326 5.148062 20 C 3.974198 3.874476 3.225492 2.743295 3.202567 21 N 3.939073 3.547053 3.239386 3.216915 3.901601 22 C 5.682841 4.201594 3.521760 4.238866 4.458590 23 H 2.444443 2.813189 2.083227 1.092551 2.179563 24 H 2.156980 2.825652 3.357381 3.472435 4.630431 25 H 3.378463 4.861249 5.404391 5.084065 6.111336 26 H 3.835612 5.630185 6.316096 5.871487 6.956743 27 H 3.368418 4.925200 5.721929 5.418361 6.599166 28 H 2.145882 2.932602 3.832925 3.925425 5.233778 29 H 4.758647 5.124387 3.948102 2.670698 2.150036 30 H 7.132956 7.211479 5.744817 4.608139 3.392262 31 H 8.210617 7.747693 6.081090 5.315799 3.858110 32 H 7.481924 6.521484 4.869745 4.618040 3.388313 33 H 5.258325 4.090769 2.505349 2.682324 2.142444 34 H 6.028135 5.524714 6.023793 6.473096 7.319156 35 H 5.525707 4.871970 5.767730 6.488376 7.545865 36 H 4.754562 4.639613 5.491849 5.903581 7.002034 37 H 5.556363 4.290549 3.283591 3.681005 3.668737 38 H 5.385604 3.743553 3.047682 3.964536 4.245994 39 H 6.774344 5.258436 4.557288 5.242943 5.286774 6 7 8 9 10 6 Al 0.000000 7 O 1.903710 0.000000 8 C 5.497181 3.892001 0.000000 9 C 6.488066 5.012103 1.386978 0.000000 10 C 6.399785 5.172541 2.403410 1.391301 0.000000 11 C 5.295954 4.302961 2.785635 2.414582 1.389817 12 C 4.010026 2.919804 2.429287 2.797532 2.410934 13 C 6.023887 5.793323 5.224062 5.797648 6.209103 14 C 7.113991 7.034091 6.536826 7.078352 7.516366 15 C 7.344767 7.347037 7.275380 7.997973 8.546433 16 C 6.548304 6.526096 6.920414 7.846239 8.474438 17 C 5.347866 5.168705 5.701360 6.718507 7.345166 18 C 1.945271 3.084736 6.481031 7.255595 6.870551 19 O 1.720495 2.931017 6.537007 7.689860 7.812783 20 C 3.021259 3.576105 5.003069 5.676842 5.502448 21 N 1.891304 2.824795 5.166453 5.966541 5.776833 22 C 2.826494 3.635944 6.723901 7.939607 8.235178 23 H 4.436098 3.650715 2.811298 3.561722 3.949210 24 H 5.930796 4.236894 1.085418 2.151287 3.391244 25 H 7.509071 5.980071 2.143125 1.083275 2.152407 26 H 7.377691 6.222677 3.383985 2.145842 1.083710 27 H 5.606534 4.903242 3.868811 3.395756 2.149076 28 H 3.182438 2.493798 3.405377 3.879887 3.399296 29 H 6.134914 5.835670 4.844680 5.191651 5.455986 30 H 7.957576 7.907616 7.140345 7.505192 7.859063 31 H 8.329586 8.403611 8.314604 8.999112 9.550697 32 H 7.046280 7.094524 7.756406 8.757516 9.434140 33 H 4.903983 4.675507 5.700561 6.865156 7.539001 34 H 2.544115 4.043381 7.419163 8.153171 7.692312 35 H 2.574978 3.360047 6.867584 7.695621 7.385151 36 H 2.564286 3.264888 6.109102 6.706531 6.156970 37 H 3.037985 3.890235 6.550732 7.685058 7.943533 38 H 3.288881 3.500775 6.283585 7.579724 8.048283 39 H 3.687601 4.651599 7.804701 9.031109 9.328920 11 12 13 14 15 11 C 0.000000 12 C 1.389614 0.000000 13 C 6.099787 5.548517 0.000000 14 C 7.452912 6.931509 1.387011 0.000000 15 C 8.433590 7.743286 2.402429 1.390254 0.000000 16 C 8.274391 7.395050 2.783667 2.414711 1.392509 17 C 7.085592 6.123152 2.418836 2.787644 2.404075 18 C 5.588706 4.526913 7.694351 8.826132 9.168373 19 O 6.831267 5.492055 6.291461 7.162200 7.062101 20 C 4.603360 3.723011 3.602126 4.678942 5.293500 21 N 4.723596 3.644073 4.574416 5.654261 6.102535 22 C 7.409010 6.079589 5.653345 6.340445 6.026137 23 H 3.711330 2.992126 2.643868 4.025579 4.812586 24 H 3.870967 3.409534 5.264753 6.485063 7.081506 25 H 3.396820 3.880803 6.240893 7.426334 8.353337 26 H 2.145352 3.390470 6.910488 8.157256 9.271056 27 H 1.083182 2.141629 6.729646 8.047409 9.079640 28 H 2.159929 1.082470 5.810370 7.161497 7.899026 29 H 5.396646 5.054144 1.084433 2.149960 3.388942 30 H 7.865879 7.508844 2.145153 1.083411 2.149819 31 H 9.467747 8.811078 3.383995 2.145967 1.084184 32 H 9.211959 8.259362 3.867131 3.395654 2.150928 33 H 7.211059 6.107711 3.393194 3.870692 3.394289 34 H 6.367730 5.382736 8.098064 9.138616 9.451673 35 H 6.158149 5.078307 8.505689 9.649448 9.919183 36 H 4.824677 3.940772 7.737544 8.941010 9.438434 37 H 7.148160 5.900864 4.744105 5.369130 5.103867 38 H 7.365644 6.018287 5.567049 6.279710 5.906701 39 H 8.484229 7.155919 6.432916 6.954422 6.469992 16 17 18 19 20 16 C 0.000000 17 C 1.383616 0.000000 18 C 8.449336 7.262962 0.000000 19 O 6.052758 4.994433 3.190154 0.000000 20 C 5.016378 4.036377 4.332259 3.880240 0.000000 21 N 5.601840 4.514461 3.221265 2.926532 1.168522 22 C 4.909826 3.984486 4.527851 1.395005 4.017814 23 H 4.581111 3.436961 5.901566 5.229223 2.726796 24 H 6.643722 5.462891 7.090385 6.730074 5.543698 25 H 8.275431 7.235055 8.324627 8.635949 6.600266 26 H 9.314913 8.250431 7.726297 8.834902 6.335242 27 H 8.983683 7.830874 5.592311 7.241370 4.891495 28 H 7.482946 6.207572 3.495496 4.796407 3.299401 29 H 3.867808 3.398660 7.634506 6.681553 3.497102 30 H 3.396527 3.871008 9.582461 8.104546 5.313530 31 H 2.148612 3.384821 10.145972 7.954553 6.262906 32 H 1.083482 2.140836 8.963091 6.300025 5.838719 33 H 2.154049 1.083228 6.848529 4.333027 4.259728 34 H 8.776548 7.690911 1.095285 3.480305 4.603601 35 H 9.098703 7.878855 1.094232 3.491183 5.292176 36 H 8.834254 7.618371 1.095767 4.085684 4.356723 37 H 4.106588 3.249027 4.835591 2.080781 3.291362 38 H 4.677571 3.666430 5.059240 2.071375 4.450482 39 H 5.315899 4.612964 5.170936 2.045824 4.918941 21 22 23 24 25 21 N 0.000000 22 C 3.390700 0.000000 23 H 3.339284 5.096627 0.000000 24 H 5.706752 6.749496 3.138258 0.000000 25 H 6.961653 8.796084 4.284368 2.476400 0.000000 26 H 6.674798 9.271567 4.852955 4.285461 2.475958 27 H 4.983943 7.931225 4.502035 4.954137 4.291178 28 H 2.961749 5.557286 3.409869 4.295852 4.963159 29 H 4.561891 6.243577 2.385562 5.056601 5.633325 30 H 6.374459 7.334928 4.705209 7.148065 7.781955 31 H 7.079251 6.854836 5.876712 8.091430 9.303026 32 H 6.295856 5.024800 5.536082 7.402085 9.178177 33 H 4.459912 3.248915 3.761106 5.394288 7.428392 34 H 3.527097 4.784565 6.561176 8.047532 9.230552 35 H 4.160670 4.874704 6.607967 7.403033 8.739104 36 H 3.392469 5.348427 5.763784 6.846901 7.783391 37 H 2.928929 1.100980 4.532563 6.623799 8.525579 38 H 3.918179 1.100528 4.908990 6.151932 8.361271 39 H 4.302057 1.096182 6.134898 7.791256 9.877046 26 27 28 29 30 26 H 0.000000 27 H 2.472763 0.000000 28 H 4.293920 2.485230 0.000000 29 H 6.062027 5.961573 5.395036 0.000000 30 H 8.380842 8.386665 7.775342 2.478129 0.000000 31 H 10.236241 10.092405 8.961164 4.284291 2.473560 32 H 10.304988 9.935372 8.298604 4.951223 4.290196 33 H 8.514916 7.988639 6.122683 4.282150 4.954048 34 H 8.502458 6.256749 4.316581 8.055804 9.854260 35 H 8.253656 6.209383 4.124482 8.490874 10.455965 36 H 6.932892 4.694413 2.887465 7.525517 9.623651 37 H 8.941393 7.650142 5.427892 5.356039 6.330269 38 H 9.111519 8.014758 5.656817 6.209469 7.328375 39 H 10.362554 8.974451 6.591291 7.101101 7.938340 31 32 33 34 35 31 H 0.000000 32 H 2.475266 0.000000 33 H 4.290584 2.484750 0.000000 34 H 10.375171 9.255870 7.321823 0.000000 35 H 10.903441 9.542674 7.343782 1.761143 0.000000 36 H 10.441993 9.451019 7.308455 1.760989 1.764085 37 H 5.934996 4.342475 2.755892 5.028145 5.388792 38 H 6.759998 4.748315 2.736272 5.501625 5.290042 39 H 7.180776 5.229109 3.862508 5.264562 5.432760 36 37 38 39 36 H 0.000000 37 H 5.528091 0.000000 38 H 5.811234 1.773106 0.000000 39 H 6.091626 1.775349 1.772889 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2793709 0.2156831 0.1454406 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2044.0389963788 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2044.0081030480 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46295828 A.U. after 7 cycles Convg = 0.6252D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12703538D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000155231 0.000004150 0.000209663 2 16 0.000866211 -0.000170462 -0.000840601 3 7 0.000078131 0.000521498 -0.000885789 4 6 -0.000257718 -0.000063056 -0.001509943 5 6 -0.000193462 -0.000329857 -0.001601661 6 13 -0.001097922 -0.000817429 0.000198556 7 8 -0.000141984 0.000306731 -0.000909997 8 6 0.000280680 0.000020569 0.000015268 9 6 0.000347567 0.000049450 0.000005957 10 6 0.000102397 0.000072472 0.000148768 11 6 -0.000368981 0.000031538 0.000375758 12 6 -0.000553980 -0.000003766 0.000452601 13 6 0.000305496 -0.000300015 -0.001287660 14 6 0.000464517 0.000163928 -0.000001069 15 6 0.000089542 0.000506077 0.000851871 16 6 -0.000458547 0.000173464 0.000170520 17 6 -0.000638543 -0.000264419 -0.001117129 18 6 -0.000112452 -0.000153439 -0.000835467 19 8 0.000166647 -0.000069583 -0.000611486 20 6 0.001346828 0.001035032 0.007267416 21 7 0.000073778 -0.000953797 0.000031473 22 6 -0.000089531 0.000118156 0.000103185 23 1 -0.000009987 0.000022272 -0.000073330 24 1 0.000047607 0.000002363 -0.000014050 25 1 0.000052073 0.000006837 -0.000012058 26 1 0.000019380 0.000009584 0.000007626 27 1 -0.000049601 0.000002917 0.000040280 28 1 -0.000075832 -0.000007734 0.000056355 29 1 0.000044637 -0.000040765 -0.000143621 30 1 0.000070930 0.000026670 0.000032185 31 1 0.000021764 0.000082788 0.000152577 32 1 -0.000056861 0.000026499 0.000060221 33 1 -0.000085946 -0.000027891 -0.000111551 34 1 0.000047685 0.000010431 -0.000069929 35 1 -0.000072448 -0.000032164 -0.000122363 36 1 0.000029511 0.000002703 -0.000090712 37 1 0.000022443 -0.000027339 -0.000001199 38 1 -0.000042458 0.000055769 -0.000014889 39 1 -0.000016343 0.000009819 0.000074223 ------------------------------------------------------------------- Cartesian Forces: Max 0.007267416 RMS 0.000798441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002278 Magnitude of corrector gradient = 0.0085969554 Magnitude of analytic gradient = 0.0086364566 Magnitude of difference = 0.0003101686 Angle between gradients (degrees)= 2.0458 Pt 67 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870627 -1.403839 -0.613590 2 16 0 1.153342 -0.017766 -1.502314 3 7 0 -0.495947 -0.031275 -1.150053 4 6 0 -0.999029 -0.810139 -0.265304 5 6 0 -2.433611 -0.810200 0.005601 6 13 0 1.274073 2.570274 0.442807 7 8 0 1.740514 1.212991 -0.807862 8 6 0 1.712057 -2.659924 -1.191621 9 6 0 2.249110 -3.766596 -0.550870 10 6 0 2.948292 -3.603383 0.640862 11 6 0 3.109428 -2.339843 1.196820 12 6 0 2.564344 -1.224188 0.572943 13 6 0 -2.951049 -1.692523 0.955549 14 6 0 -4.321054 -1.764229 1.159836 15 6 0 -5.172533 -0.948973 0.422856 16 6 0 -4.656405 -0.041679 -0.498831 17 6 0 -3.290432 0.031829 -0.706434 18 6 0 2.944831 3.246350 1.174608 19 8 0 0.153290 3.628544 -0.321390 20 6 0 -0.359315 0.573548 2.015259 21 7 0 0.312714 1.443310 1.618609 22 6 0 -1.162617 3.400533 -0.724412 23 1 0 -0.397762 -1.535555 0.287824 24 1 0 1.176470 -2.772969 -2.128906 25 1 0 2.130505 -4.751680 -0.985642 26 1 0 3.375064 -4.467818 1.135882 27 1 0 3.655303 -2.218674 2.124515 28 1 0 2.673072 -0.233965 0.996466 29 1 0 -2.276402 -2.311751 1.536417 30 1 0 -4.724779 -2.453200 1.892030 31 1 0 -6.244136 -1.012966 0.574547 32 1 0 -5.323315 0.603156 -1.058596 33 1 0 -2.868559 0.725431 -1.423587 34 1 0 2.747924 3.970029 1.972845 35 1 0 3.561213 3.753104 0.425881 36 1 0 3.553446 2.446456 1.611037 37 1 0 -1.723445 2.789062 -0.000719 38 1 0 -1.206408 2.882124 -1.694206 39 1 0 -1.688654 4.355890 -0.834802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.795975 0.000000 3 N 2.787902 1.686543 0.000000 4 C 2.951051 2.605907 1.281601 0.000000 5 C 4.388881 3.970894 2.386798 1.459938 0.000000 6 Al 4.155168 3.239756 3.526787 4.134683 5.036435 7 O 2.627256 1.530293 2.582063 3.448553 4.709389 8 C 1.391766 2.718399 3.433192 3.410242 4.694826 9 C 2.393700 4.019910 4.674075 4.401430 5.565772 10 C 2.751910 4.546614 5.275426 4.919826 6.096747 11 C 2.385020 4.062467 4.882216 4.621387 5.872316 12 C 1.386138 2.784433 3.709062 3.683981 5.047060 13 C 5.078789 5.068721 3.636046 2.465658 1.395936 14 C 6.450723 6.332945 4.792719 3.738604 2.409329 15 C 7.133528 6.677583 5.018631 4.232136 2.773995 16 C 6.668643 5.895822 4.211129 3.744525 2.405387 17 C 5.357825 4.514755 2.830180 2.480733 1.396477 18 C 5.096648 4.585825 5.290163 5.838020 6.837384 19 O 5.325364 3.961093 3.808210 4.586163 5.147954 20 C 3.974110 3.874416 3.225473 2.743135 3.202528 21 N 3.939044 3.547049 3.239417 3.216805 3.901590 22 C 5.682855 4.201614 3.521778 4.238785 4.458544 23 H 2.444480 2.813219 2.083264 1.092566 2.179558 24 H 2.156977 2.825650 3.357383 3.472536 4.630472 25 H 3.378460 4.861249 5.404397 5.084153 6.111382 26 H 3.835616 5.630194 6.316102 5.871509 6.956753 27 H 3.368419 4.925210 5.721922 5.418303 6.599127 28 H 2.145881 2.932613 3.832924 3.925348 5.233743 29 H 4.758643 5.124392 3.948127 2.670715 2.150062 30 H 7.132929 7.211465 5.744825 4.608140 3.392273 31 H 8.210592 7.747674 6.081088 5.315791 3.858097 32 H 7.481902 6.521466 4.869737 4.618026 3.388285 33 H 5.258305 4.090749 2.505336 2.682301 2.142410 34 H 6.028081 5.524665 6.023755 6.472942 7.319081 35 H 5.525636 4.871882 5.767638 6.488199 7.545747 36 H 4.754537 4.639595 5.491844 5.903481 7.002006 37 H 5.556382 4.290568 3.283598 3.680901 3.668659 38 H 5.385662 3.743608 3.047744 3.964539 4.246013 39 H 6.774355 5.258457 4.557317 5.242878 5.286749 6 7 8 9 10 6 Al 0.000000 7 O 1.903669 0.000000 8 C 5.497104 3.891986 0.000000 9 C 6.487989 5.012085 1.386978 0.000000 10 C 6.399709 5.172523 2.403411 1.391301 0.000000 11 C 5.295877 4.302942 2.785633 2.414579 1.389816 12 C 4.009946 2.919787 2.429283 2.797528 2.410934 13 C 6.023786 5.793306 5.224056 5.797648 6.209077 14 C 7.113894 7.034080 6.536822 7.078349 7.516330 15 C 7.344673 7.347038 7.275401 7.997994 8.546416 16 C 6.548248 6.526122 6.920439 7.846263 8.474436 17 C 5.347818 5.168737 5.701389 6.718538 7.345179 18 C 1.945262 3.084657 6.480960 7.255529 6.870498 19 O 1.720491 2.931012 6.536963 7.689812 7.812729 20 C 3.021171 3.576056 5.002999 5.676772 5.502362 21 N 1.891234 2.824786 5.166438 5.966522 5.776796 22 C 2.826516 3.635997 6.723926 7.939630 8.235192 23 H 4.435863 3.650651 2.811459 3.561864 3.949257 24 H 5.930723 4.236884 1.085420 2.151290 3.391247 25 H 7.508991 5.980050 2.143121 1.083275 2.152411 26 H 7.377617 6.222659 3.383983 2.145837 1.083709 27 H 5.606462 4.903221 3.868807 3.395751 2.149072 28 H 3.182371 2.493781 3.405371 3.879880 3.399291 29 H 6.134820 5.835671 4.844710 5.191685 5.455984 30 H 7.957497 7.907616 7.140343 7.505191 7.859031 31 H 8.329492 8.403605 8.314615 8.999125 9.550675 32 H 7.046225 7.094536 7.756406 8.757518 9.434120 33 H 4.903904 4.675509 5.700568 6.865163 7.538988 34 H 2.544124 4.043323 7.419107 8.153117 7.692262 35 H 2.574953 3.359946 6.867505 7.695553 7.385106 36 H 2.564300 3.264847 6.109069 6.706500 6.156948 37 H 3.038042 3.890307 6.550753 7.685083 7.943558 38 H 3.288900 3.500851 6.283655 7.579795 8.048346 39 H 3.687609 4.651637 7.804729 9.031133 9.328927 11 12 13 14 15 11 C 0.000000 12 C 1.389614 0.000000 13 C 6.099723 5.548449 0.000000 14 C 7.452836 6.931435 1.387007 0.000000 15 C 8.433529 7.743224 2.402419 1.390251 0.000000 16 C 8.274356 7.395015 2.783657 2.414708 1.392507 17 C 7.085578 6.123135 2.418834 2.787646 2.404074 18 C 5.588661 4.526862 7.694275 8.826053 9.168286 19 O 6.831205 5.491996 6.291363 7.162107 7.062007 20 C 4.603245 3.722890 3.602104 4.678923 5.293475 21 N 4.723533 3.644008 4.574413 5.654254 6.102522 22 C 7.409009 6.079589 5.653316 6.340416 6.026097 23 H 3.711271 2.992041 2.643818 4.025533 4.812562 24 H 3.870967 3.409531 5.264754 6.485071 7.081545 25 H 3.396820 3.880799 6.240901 7.426341 8.353371 26 H 2.145356 3.390472 6.910462 8.157217 9.271034 27 H 1.083180 2.141628 6.729577 8.047322 9.079563 28 H 2.159924 1.082467 5.810318 7.161437 7.898973 29 H 5.396599 5.054097 1.084435 2.149929 3.388916 30 H 7.865810 7.508780 2.145168 1.083413 2.149804 31 H 9.467681 8.811012 3.383989 2.145974 1.084177 32 H 9.211911 8.259313 3.867114 3.395656 2.150940 33 H 7.211017 6.107665 3.393169 3.870687 3.394300 34 H 6.367683 5.382686 8.098005 9.138553 9.451597 35 H 6.158122 5.078268 8.505584 9.649341 9.919065 36 H 4.824664 3.940760 7.737523 8.940984 9.438401 37 H 7.148177 5.900881 4.744056 5.369070 5.103775 38 H 7.365691 6.018332 5.567079 6.279742 5.906725 39 H 8.484216 7.155906 6.432907 6.954420 6.469983 16 17 18 19 20 16 C 0.000000 17 C 1.383614 0.000000 18 C 8.449280 7.262917 0.000000 19 O 6.052701 4.994380 3.190108 0.000000 20 C 5.016387 4.036399 4.332199 3.880167 0.000000 21 N 5.601866 4.514506 3.221200 2.926476 1.168521 22 C 4.909813 3.984480 4.527823 1.395001 4.017828 23 H 4.581106 3.436973 5.901349 5.229026 2.726504 24 H 6.643758 5.462923 7.090310 6.730035 5.543637 25 H 8.275460 7.235086 8.324559 8.635899 6.600201 26 H 9.314907 8.250441 7.726252 8.834848 6.335160 27 H 8.983638 7.830854 5.592279 7.241306 4.891380 28 H 7.482922 6.207567 3.495451 4.796355 3.299300 29 H 3.867799 3.398676 7.634439 6.681463 3.497064 30 H 3.396517 3.871013 9.582405 8.104468 5.313536 31 H 2.148587 3.384801 10.145884 7.954456 6.262890 32 H 1.083475 2.140805 8.963030 6.299971 5.838729 33 H 2.154072 1.083221 6.848442 4.332953 4.259700 34 H 8.776508 7.690884 1.095293 3.480267 4.603566 35 H 9.098611 7.878773 1.094220 3.491113 5.292092 36 H 8.834253 7.618383 1.095770 4.085666 4.356705 37 H 4.106515 3.248971 4.835629 2.080792 3.291432 38 H 4.677609 3.666473 5.059203 2.071363 4.450530 39 H 5.315923 4.612989 5.170879 2.045820 4.918953 21 22 23 24 25 21 N 0.000000 22 C 3.390733 0.000000 23 H 3.339072 5.096527 0.000000 24 H 5.706746 6.749523 3.138468 0.000000 25 H 6.961637 8.796105 4.284543 2.476395 0.000000 26 H 6.674761 9.271579 4.852997 4.285460 2.475958 27 H 4.983871 7.931219 4.501935 4.954134 4.291177 28 H 2.961689 5.557293 3.409740 4.295848 4.963152 29 H 4.561881 6.243560 2.385530 5.056643 5.633371 30 H 6.374472 7.334914 4.705171 7.148071 7.781962 31 H 7.079240 6.854787 5.876683 8.091456 9.303052 32 H 6.295880 5.024778 5.536064 7.402093 9.178182 33 H 4.459912 3.248885 3.761093 5.394306 7.428403 34 H 3.527044 4.784544 6.560952 8.047475 9.230496 35 H 4.160588 4.874634 6.607757 7.402943 8.739032 36 H 3.392447 5.348442 5.763622 6.846867 7.783358 37 H 2.929030 1.100980 4.532439 6.623811 8.525596 38 H 3.918247 1.100530 4.908995 6.152003 8.361340 39 H 4.302072 1.096178 6.134803 7.791294 9.877072 26 27 28 29 30 26 H 0.000000 27 H 2.472766 0.000000 28 H 4.293919 2.485225 0.000000 29 H 6.062023 5.961514 5.395000 0.000000 30 H 8.380805 8.386587 7.775296 2.478108 0.000000 31 H 10.236215 10.092325 8.961107 4.284267 2.473556 32 H 10.304965 9.935316 8.298569 4.951207 4.290193 33 H 8.514901 7.988590 6.122644 4.282142 4.954045 34 H 8.502415 6.256707 4.316536 8.055748 9.854222 35 H 8.253624 6.209376 4.124449 8.490789 10.455882 36 H 6.932876 4.694409 2.887458 7.525505 9.623648 37 H 8.941418 7.650162 5.427930 5.356009 6.330230 38 H 9.111581 8.014799 5.656862 6.209520 7.328418 39 H 10.362560 8.974426 6.591279 7.101095 7.938348 31 32 33 34 35 31 H 0.000000 32 H 2.475262 0.000000 33 H 4.290580 2.484752 0.000000 34 H 10.375096 9.255829 7.321753 0.000000 35 H 10.903320 9.542572 7.343658 1.761134 0.000000 36 H 10.441960 9.451009 7.308421 1.760978 1.764082 37 H 5.934896 4.342390 2.755796 5.028199 5.388783 38 H 6.760005 4.748327 2.736294 5.501595 5.289951 39 H 7.180758 5.229135 3.862522 5.264504 5.432658 36 37 38 39 36 H 0.000000 37 H 5.528175 0.000000 38 H 5.811252 1.773100 0.000000 39 H 6.091607 1.775346 1.772885 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2793754 0.2156845 0.1454425 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2044.0494477278 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2044.0185541020 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46295826 A.U. after 5 cycles Convg = 0.8202D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12703582D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000156202 0.000003060 0.000209816 2 16 0.000874876 -0.000171171 -0.000838455 3 7 0.000073083 0.000518843 -0.000878506 4 6 -0.000257759 -0.000073964 -0.001515972 5 6 -0.000189059 -0.000334226 -0.001597805 6 13 -0.001088182 -0.000800333 0.000193784 7 8 -0.000144867 0.000302234 -0.000914757 8 6 0.000278925 0.000020162 0.000014642 9 6 0.000345479 0.000049594 0.000004906 10 6 0.000100254 0.000071877 0.000147915 11 6 -0.000368057 0.000031586 0.000373889 12 6 -0.000550957 -0.000004643 0.000449608 13 6 0.000304217 -0.000299797 -0.001275941 14 6 0.000456767 0.000164264 -0.000001561 15 6 0.000090266 0.000504140 0.000840456 16 6 -0.000452532 0.000175397 0.000167043 17 6 -0.000630881 -0.000264829 -0.001107104 18 6 -0.000112696 -0.000152814 -0.000821998 19 8 0.000163939 -0.000068035 -0.000611838 20 6 0.001346101 0.001036822 0.007270977 21 7 0.000064291 -0.000965899 0.000040862 22 6 -0.000087198 0.000115440 0.000098683 23 1 -0.000012751 0.000030037 -0.000081730 24 1 0.000048709 0.000002024 -0.000013518 25 1 0.000053066 0.000006645 -0.000011706 26 1 0.000020253 0.000009618 0.000008392 27 1 -0.000049402 0.000003428 0.000041905 28 1 -0.000077063 -0.000005759 0.000058139 29 1 0.000048212 -0.000039569 -0.000148354 30 1 0.000074456 0.000027483 0.000032806 31 1 0.000017017 0.000082032 0.000157059 32 1 -0.000063399 0.000028813 0.000060468 33 1 -0.000089304 -0.000024953 -0.000117743 34 1 0.000046987 0.000008025 -0.000074112 35 1 -0.000067104 -0.000028921 -0.000127781 36 1 0.000028560 0.000002965 -0.000093306 37 1 0.000023494 -0.000027373 0.000001237 38 1 -0.000043808 0.000056138 -0.000014823 39 1 -0.000017730 0.000011661 0.000074424 ------------------------------------------------------------------- Cartesian Forces: Max 0.007270977 RMS 0.000797977 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000078 Magnitude of corrector gradient = 0.0086225248 Magnitude of analytic gradient = 0.0086314358 Magnitude of difference = 0.0000237205 Angle between gradients (degrees)= 0.1460 Pt 67 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870631 -1.403847 -0.613596 2 16 0 1.153345 -0.017771 -1.502302 3 7 0 -0.495960 -0.031294 -1.150014 4 6 0 -0.999040 -0.810211 -0.265316 5 6 0 -2.433608 -0.810232 0.005647 6 13 0 1.274100 2.570329 0.442802 7 8 0 1.740500 1.212988 -0.807862 8 6 0 1.712027 -2.659932 -1.191616 9 6 0 2.249075 -3.766606 -0.550868 10 6 0 2.948287 -3.603394 0.640847 11 6 0 3.109468 -2.339850 1.196786 12 6 0 2.564390 -1.224191 0.572910 13 6 0 -2.951077 -1.692521 0.955619 14 6 0 -4.321096 -1.764235 1.159832 15 6 0 -5.172548 -0.949012 0.422782 16 6 0 -4.656381 -0.041682 -0.498849 17 6 0 -3.290400 0.031834 -0.706375 18 6 0 2.944850 3.246374 1.174688 19 8 0 0.153306 3.628582 -0.321406 20 6 0 -0.359356 0.573583 2.015391 21 7 0 0.312681 1.443303 1.618430 22 6 0 -1.162592 3.400520 -0.724432 23 1 0 -0.397754 -1.535546 0.287907 24 1 0 1.176363 -2.772979 -2.128857 25 1 0 2.130388 -4.751696 -0.985602 26 1 0 3.375031 -4.467839 1.135872 27 1 0 3.655430 -2.218679 2.124428 28 1 0 2.673242 -0.233947 0.996348 29 1 0 -2.276481 -2.311636 1.536665 30 1 0 -4.724889 -2.453242 1.891956 31 1 0 -6.244171 -1.013171 0.574227 32 1 0 -5.323242 0.603108 -1.058719 33 1 0 -2.868429 0.725510 -1.423396 34 1 0 2.747768 3.969971 1.972963 35 1 0 3.561423 3.753197 0.426183 36 1 0 3.553337 2.446450 1.611243 37 1 0 -1.723475 2.789181 -0.000673 38 1 0 -1.206331 2.881944 -1.694138 39 1 0 -1.688601 4.355865 -0.835029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.795968 0.000000 3 N 2.787902 1.686563 0.000000 4 C 2.951053 2.605927 1.281597 0.000000 5 C 4.388885 3.970911 2.386792 1.459934 0.000000 6 Al 4.155226 3.239796 3.526842 4.134809 5.036506 7 O 2.627261 1.530283 2.582064 3.448589 4.709394 8 C 1.391766 2.718394 3.433173 3.410188 4.694797 9 C 2.393697 4.019902 4.674051 4.401370 5.565732 10 C 2.751904 4.546602 5.275407 4.919795 6.096722 11 C 2.385017 4.062456 4.882214 4.621404 5.872328 12 C 1.386136 2.784421 3.709071 3.684024 5.047092 13 C 5.078842 5.068772 3.636065 2.465685 1.395943 14 C 6.450769 6.332977 4.792718 3.738619 2.409332 15 C 7.133535 6.677580 5.018602 4.232129 2.773996 16 C 6.668624 5.895796 4.211085 3.744506 2.405391 17 C 5.357800 4.514735 2.830141 2.480706 1.396475 18 C 5.096711 4.585892 5.290228 5.838129 6.837435 19 O 5.325403 3.961122 3.808258 4.586276 5.148024 20 C 3.974248 3.874549 3.225573 2.743302 3.202582 21 N 3.938961 3.546889 3.239230 3.216743 3.901485 22 C 5.682840 4.201591 3.521770 4.238844 4.458579 23 H 2.444509 2.813254 2.083276 1.092572 2.179554 24 H 2.156976 2.825645 3.357325 3.472408 4.630374 25 H 3.378455 4.861238 5.404344 5.084038 6.111283 26 H 3.835610 5.630182 6.316073 5.871462 6.956707 27 H 3.368417 4.925200 5.721945 5.418371 6.599192 28 H 2.145873 2.932588 3.832985 3.925498 5.233881 29 H 4.758807 5.124533 3.948222 2.670818 2.150097 30 H 7.133015 7.211528 5.744846 4.608181 3.392288 31 H 8.210576 7.747647 6.081038 5.315771 3.858090 32 H 7.481832 6.521383 4.869646 4.617974 3.388272 33 H 5.258196 4.090643 2.505215 2.682202 2.142367 34 H 6.028066 5.524649 6.023693 6.472913 7.318970 35 H 5.525850 4.872176 5.767939 6.488504 7.546001 36 H 4.754597 4.639667 5.491862 5.903511 7.001958 37 H 5.556506 4.290684 3.283726 3.681096 3.668801 38 H 5.385468 3.743424 3.047565 3.964405 4.245896 39 H 6.774323 5.258384 4.557276 5.242939 5.286807 6 7 8 9 10 6 Al 0.000000 7 O 1.903697 0.000000 8 C 5.497157 3.891991 0.000000 9 C 6.488043 5.012091 1.386977 0.000000 10 C 6.399764 5.172528 2.403410 1.391301 0.000000 11 C 5.295935 4.302947 2.785635 2.414581 1.389816 12 C 4.010008 2.919789 2.429285 2.797530 2.410933 13 C 6.023868 5.793336 5.224083 5.797665 6.209107 14 C 7.113986 7.034104 6.536831 7.078357 7.516367 15 C 7.344755 7.347037 7.275363 7.997957 8.546417 16 C 6.548276 6.526084 6.920389 7.846215 8.474413 17 C 5.347824 5.168692 5.701345 6.718490 7.345141 18 C 1.945276 3.084740 6.481026 7.255586 6.870540 19 O 1.720491 2.931027 6.536994 7.689844 7.812767 20 C 3.021293 3.576170 5.003113 5.676868 5.502454 21 N 1.891194 2.824642 5.166340 5.966458 5.776784 22 C 2.826503 3.635960 6.723896 7.939603 8.235176 23 H 4.435910 3.650655 2.811478 3.561864 3.949246 24 H 5.930760 4.236887 1.085420 2.151292 3.391249 25 H 7.509036 5.980056 2.143116 1.083275 2.152416 26 H 7.377673 6.222667 3.383978 2.145832 1.083709 27 H 5.606531 4.903225 3.868807 3.395750 2.149069 28 H 3.182448 2.493753 3.405367 3.879880 3.399294 29 H 6.134879 5.835745 4.844897 5.191858 5.456127 30 H 7.957649 7.907687 7.140380 7.505230 7.859118 31 H 8.329654 8.403625 8.314512 8.999026 9.550652 32 H 7.046236 7.094458 7.756294 8.757414 9.434054 33 H 4.903733 4.675334 5.700484 6.865075 7.538879 34 H 2.544030 4.043332 7.419093 8.153100 7.692243 35 H 2.575131 3.360251 6.867733 7.695733 7.385218 36 H 2.564278 3.264946 6.109139 6.706555 6.156977 37 H 3.038095 3.890380 6.550867 7.685194 7.943672 38 H 3.288792 3.500673 6.283449 7.579585 8.048143 39 H 3.687626 4.651575 7.804667 9.031089 9.328919 11 12 13 14 15 11 C 0.000000 12 C 1.389614 0.000000 13 C 6.099787 5.548530 0.000000 14 C 7.452918 6.931526 1.387011 0.000000 15 C 8.433582 7.743286 2.402426 1.390252 0.000000 16 C 8.274368 7.395035 2.783668 2.414710 1.392508 17 C 7.085564 6.123131 2.418836 2.787639 2.404067 18 C 5.588693 4.526901 7.694324 8.826120 9.168357 19 O 6.831251 5.492043 6.291432 7.162180 7.062075 20 C 4.603363 3.723041 3.602133 4.678970 5.293535 21 N 4.723564 3.644013 4.574366 5.654246 6.102497 22 C 7.409011 6.079593 5.653346 6.340449 6.026133 23 H 3.711276 2.992067 2.643850 4.025564 4.812574 24 H 3.870969 3.409532 5.264707 6.484990 7.081411 25 H 3.396825 3.880800 6.240848 7.426269 8.353253 26 H 2.145360 3.390474 6.910465 8.157231 9.271016 27 H 1.083179 2.141631 6.729702 8.047480 9.079694 28 H 2.159930 1.082465 5.810513 7.161653 7.899159 29 H 5.396736 5.054245 1.084434 2.149908 3.388906 30 H 7.865956 7.508931 2.145188 1.083414 2.149786 31 H 9.467746 8.811088 3.383998 2.145983 1.084171 32 H 9.211889 8.259296 3.867123 3.395671 2.150961 33 H 7.210898 6.107544 3.393143 3.870677 3.394313 34 H 6.367662 5.382666 8.097878 9.138443 9.451500 35 H 6.158191 5.078385 8.505810 9.649580 9.919326 36 H 4.824672 3.940781 7.737462 8.940936 9.438361 37 H 7.148301 5.901012 4.744170 5.369172 5.103871 38 H 7.365507 6.018155 5.566963 6.279640 5.906644 39 H 8.484241 7.155924 6.432980 6.954504 6.470061 16 17 18 19 20 16 C 0.000000 17 C 1.383611 0.000000 18 C 8.449305 7.262919 0.000000 19 O 6.052720 4.994387 3.190156 0.000000 20 C 5.016411 4.036399 4.332247 3.880265 0.000000 21 N 5.601752 4.514327 3.221224 2.926398 1.168599 22 C 4.909808 3.984462 4.527858 1.395002 4.017884 23 H 4.581105 3.436958 5.901367 5.229068 2.726555 24 H 6.643629 5.462819 7.090385 6.730045 5.543708 25 H 8.275349 7.234990 8.324622 8.635918 6.600256 26 H 9.314867 8.250387 7.726295 8.834885 6.335229 27 H 8.983713 7.830888 5.592292 7.241369 4.891536 28 H 7.483045 6.207651 3.495456 4.796424 3.299577 29 H 3.867807 3.398693 7.634448 6.681503 3.497003 30 H 3.396507 3.871006 9.582535 8.104588 5.313641 31 H 2.148571 3.384781 10.146052 7.954605 6.263049 32 H 1.083473 2.140782 8.963052 6.299976 5.838766 33 H 2.154100 1.083220 6.848285 4.332793 4.259553 34 H 8.776368 7.690724 1.095298 3.480216 4.603420 35 H 9.098852 7.879004 1.094208 3.491372 5.292262 36 H 8.834182 7.618297 1.095772 4.085680 4.356619 37 H 4.106569 3.249035 4.835675 2.080810 3.291536 38 H 4.677516 3.666352 5.059177 2.071346 4.450449 39 H 5.315934 4.612976 5.170958 2.045818 4.919090 21 22 23 24 25 21 N 0.000000 22 C 3.390594 0.000000 23 H 3.338945 5.096525 0.000000 24 H 5.706587 6.749460 3.138444 0.000000 25 H 6.961542 8.796054 4.284501 2.476393 0.000000 26 H 6.674762 9.271560 4.852967 4.285458 2.475957 27 H 4.983986 7.931251 4.501975 4.954135 4.291179 28 H 2.961825 5.557343 3.409848 4.295839 4.963152 29 H 4.561799 6.243560 2.385650 5.056779 5.633491 30 H 6.374558 7.334984 4.705235 7.148002 7.781905 31 H 7.079331 6.854898 5.876687 8.091223 9.302842 32 H 6.295767 5.024765 5.536035 7.401892 9.178010 33 H 4.459528 3.248709 3.761007 5.394204 7.428299 34 H 3.526953 4.784468 6.560826 8.047460 9.230480 35 H 4.160696 4.874896 6.607950 7.403223 8.739234 36 H 3.392375 5.348422 5.763560 6.846954 7.783424 37 H 2.928961 1.100978 4.532558 6.623884 8.525678 38 H 3.917931 1.100529 4.908821 6.151777 8.361111 39 H 4.302047 1.096175 6.134819 7.791175 9.876995 26 27 28 29 30 26 H 0.000000 27 H 2.472769 0.000000 28 H 4.293927 2.485240 0.000000 29 H 6.062131 5.961684 5.395229 0.000000 30 H 8.380868 8.386823 7.775585 2.478101 0.000000 31 H 10.236171 10.092496 8.961341 4.284257 2.473547 32 H 10.304886 9.935364 8.298658 4.951212 4.290197 33 H 8.514782 7.988494 6.122568 4.282128 4.954036 34 H 8.502400 6.256691 4.316510 8.055558 9.854178 35 H 8.253716 6.209361 4.124472 8.490965 10.456163 36 H 6.932904 4.694380 2.887419 7.525405 9.623659 37 H 8.941523 7.650316 5.428119 5.356077 6.330366 38 H 9.111374 8.014644 5.656728 6.209394 7.328337 39 H 10.362556 8.974502 6.591358 7.101134 7.938478 31 32 33 34 35 31 H 0.000000 32 H 2.475274 0.000000 33 H 4.290588 2.484769 0.000000 34 H 10.375121 9.255704 7.321438 0.000000 35 H 10.903662 9.542812 7.343761 1.761123 0.000000 36 H 10.442008 9.450939 7.308197 1.760938 1.764092 37 H 5.935072 4.342430 2.755685 5.028073 5.389033 38 H 6.759972 4.748242 2.736070 5.501484 5.290210 39 H 7.180930 5.229133 3.862337 5.264514 5.432920 36 37 38 39 36 H 0.000000 37 H 5.528154 0.000000 38 H 5.811165 1.773095 0.000000 39 H 6.091636 1.775349 1.772878 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2793728 0.2156840 0.1454413 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2044.0443450689 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2044.0134515445 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46295814 A.U. after 6 cycles Convg = 0.4272D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12708959D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000155583 0.000003768 0.000209457 2 16 0.000866239 -0.000170177 -0.000837778 3 7 0.000075404 0.000510818 -0.000886621 4 6 -0.000249086 -0.000059345 -0.001492108 5 6 -0.000193424 -0.000337841 -0.001593484 6 13 -0.001085298 -0.000804065 0.000179510 7 8 -0.000139333 0.000306132 -0.000916414 8 6 0.000274522 0.000020126 0.000017584 9 6 0.000340911 0.000049704 0.000006789 10 6 0.000098527 0.000070625 0.000147981 11 6 -0.000363944 0.000031397 0.000371145 12 6 -0.000544324 -0.000004989 0.000445597 13 6 0.000300840 -0.000293105 -0.001269673 14 6 0.000453719 0.000164621 -0.000006263 15 6 0.000091610 0.000496838 0.000824496 16 6 -0.000448808 0.000173494 0.000161831 17 6 -0.000624567 -0.000263057 -0.001101701 18 6 -0.000121548 -0.000155919 -0.000805549 19 8 0.000164162 -0.000065634 -0.000609418 20 6 0.001445833 0.001166266 0.007207878 21 7 -0.000036260 -0.001096703 0.000116901 22 6 -0.000083921 0.000114995 0.000092530 23 1 -0.000014217 0.000026654 -0.000090580 24 1 0.000050949 0.000001995 -0.000014580 25 1 0.000055792 0.000006428 -0.000012390 26 1 0.000021675 0.000010132 0.000008596 27 1 -0.000051548 0.000003447 0.000043929 28 1 -0.000081057 -0.000005680 0.000061788 29 1 0.000052098 -0.000044760 -0.000157907 30 1 0.000078195 0.000029288 0.000036042 31 1 0.000014586 0.000086783 0.000166846 32 1 -0.000067380 0.000031333 0.000064914 33 1 -0.000095250 -0.000027767 -0.000125992 34 1 0.000048574 0.000010410 -0.000075052 35 1 -0.000069268 -0.000029783 -0.000135248 36 1 0.000030174 0.000001894 -0.000096407 37 1 0.000025712 -0.000027257 0.000003647 38 1 -0.000045863 0.000055505 -0.000015909 39 1 -0.000018840 0.000013428 0.000075613 ------------------------------------------------------------------- Cartesian Forces: Max 0.007207878 RMS 0.000796443 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000333 Magnitude of corrector gradient = 0.0086246064 Magnitude of analytic gradient = 0.0086148460 Magnitude of difference = 0.0001922851 Angle between gradients (degrees)= 1.2765 Pt 67 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17233 NET REACTION COORDINATE UP TO THIS POINT = 4.48204 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870151 -1.403834 -0.612946 2 16 0 1.154344 -0.017966 -1.503270 3 7 0 -0.495752 -0.029917 -1.152355 4 6 0 -0.999813 -0.810388 -0.269945 5 6 0 -2.434202 -0.811244 0.000709 6 13 0 1.272603 2.569211 0.443067 7 8 0 1.740176 1.213691 -0.809964 8 6 0 1.712899 -2.659868 -1.191568 9 6 0 2.250153 -3.766451 -0.550848 10 6 0 2.948600 -3.603171 0.641312 11 6 0 3.108321 -2.339752 1.197955 12 6 0 2.562676 -1.224205 0.574312 13 6 0 -2.950128 -1.693444 0.951648 14 6 0 -4.319668 -1.763728 1.159825 15 6 0 -5.172268 -0.947443 0.425405 16 6 0 -4.657791 -0.041146 -0.498328 17 6 0 -3.292356 0.031014 -0.709818 18 6 0 2.944496 3.245895 1.172119 19 8 0 0.153682 3.628413 -0.322811 20 6 0 -0.355017 0.576992 2.037451 21 7 0 0.312698 1.440556 1.618823 22 6 0 -1.162869 3.400882 -0.724116 23 1 0 -0.398262 -1.534630 0.284637 24 1 0 1.178268 -2.772900 -2.129407 25 1 0 2.132464 -4.751447 -0.986070 26 1 0 3.375826 -4.467464 1.136187 27 1 0 3.653490 -2.218556 2.126058 28 1 0 2.670208 -0.234192 0.998635 29 1 0 -2.274602 -2.313277 1.530850 30 1 0 -4.722011 -2.452163 1.893274 31 1 0 -6.243511 -1.009903 0.580412 32 1 0 -5.325674 0.604235 -1.056313 33 1 0 -2.871916 0.724455 -1.427996 34 1 0 2.749693 3.970372 1.970132 35 1 0 3.558737 3.752027 0.421144 36 1 0 3.554516 2.446556 1.607591 37 1 0 -1.722510 2.788054 -0.000640 38 1 0 -1.208028 2.884160 -1.694752 39 1 0 -1.689317 4.356310 -0.832054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796020 0.000000 3 N 2.788568 1.687039 0.000000 4 C 2.950682 2.605651 1.281351 0.000000 5 C 4.388073 3.971008 2.386967 1.459700 0.000000 6 Al 4.154192 3.239706 3.525325 4.134483 5.036225 7 O 2.628146 1.529985 2.581311 3.449067 4.709882 8 C 1.391816 2.718232 3.434577 3.410099 4.694398 9 C 2.393786 4.019831 4.675841 4.402214 5.566025 10 C 2.751962 4.546678 5.277210 4.921381 6.097522 11 C 2.385030 4.062675 4.883507 4.622819 5.872759 12 C 1.386159 2.784737 3.709674 3.684473 5.046617 13 C 5.076113 5.067598 3.635672 2.464915 1.395974 14 C 6.448729 6.332817 4.793183 3.738253 2.409514 15 C 7.133172 6.679052 5.020058 4.232219 2.774153 16 C 6.669639 5.898420 4.213127 3.744955 2.405501 17 C 5.359072 4.517201 2.832057 2.481370 1.396666 18 C 5.095160 4.584228 5.288613 5.838712 6.838346 19 O 5.324843 3.961172 3.807004 4.586534 5.149016 20 C 3.987437 3.894722 3.250078 2.768513 3.224675 21 N 3.936625 3.547270 3.239647 3.218211 3.903122 22 C 5.683033 4.202985 3.521195 4.238827 4.459111 23 H 2.443043 2.812022 2.082933 1.092681 2.179209 24 H 2.157010 2.825292 3.358710 3.471756 4.629840 25 H 3.378541 4.861075 5.406294 5.084874 6.111740 26 H 3.835669 5.630253 6.318099 5.873469 6.957994 27 H 3.368414 4.925480 5.723141 5.420055 6.599820 28 H 2.146007 2.933279 3.832987 3.925602 5.232957 29 H 4.754149 5.121719 3.946850 2.669573 2.150094 30 H 7.129988 7.210643 5.744945 4.607569 3.392416 31 H 8.210408 7.749447 6.082729 5.315946 3.858285 32 H 7.483903 6.525146 4.872321 4.618723 3.388434 33 H 5.261285 4.094829 2.508228 2.683578 2.142700 34 H 6.027270 5.524175 6.023715 6.475524 7.322243 35 H 5.523004 4.867990 5.763495 6.486418 7.544238 36 H 4.753249 4.638120 5.491347 5.905484 7.004290 37 H 5.554643 4.290447 3.282124 3.680163 3.668986 38 H 5.388171 3.746973 3.048504 3.965239 4.246658 39 H 6.774739 5.260345 4.556992 5.242724 5.286962 6 7 8 9 10 6 Al 0.000000 7 O 1.904243 0.000000 8 C 5.496286 3.892407 0.000000 9 C 6.487224 5.012886 1.386971 0.000000 10 C 6.398950 5.173843 2.403378 1.391307 0.000000 11 C 5.295057 4.304708 2.785588 2.414588 1.389817 12 C 4.008930 2.921654 2.429317 2.797618 2.410997 13 C 6.021656 5.792553 5.222181 5.796359 6.207927 14 C 7.110668 7.033264 6.536358 7.078124 7.515326 15 C 7.341903 7.347008 7.276849 7.999513 8.546813 16 C 6.547500 6.527305 6.922714 7.848588 8.476083 17 C 5.348873 5.170603 5.703114 6.720522 7.347271 18 C 1.945416 3.083649 6.479343 7.254221 6.869606 19 O 1.720599 2.930044 6.536694 7.689681 7.812611 20 C 3.026574 3.592074 5.017979 5.687855 5.507890 21 N 1.891476 2.826335 5.164527 5.964405 5.774313 22 C 2.825866 3.635773 6.724674 7.940365 8.235614 23 H 4.433780 3.650252 2.811110 3.562746 3.950641 24 H 5.929980 4.236694 1.085424 2.151261 3.391210 25 H 7.508250 5.980616 2.143121 1.083275 2.152437 26 H 7.376907 6.224017 3.383959 2.145845 1.083710 27 H 5.605693 4.905233 3.868759 3.395757 2.149070 28 H 3.181355 2.496468 3.405486 3.879974 3.399294 29 H 6.132261 5.834154 4.840646 5.188313 5.453160 30 H 7.953156 7.906064 7.139149 7.504142 7.856876 31 H 8.325917 8.403379 8.316655 9.001146 9.551108 32 H 7.046029 7.096362 7.759778 8.760795 9.436514 33 H 4.907243 4.678965 5.703513 6.868275 7.542465 34 H 2.544990 4.043185 7.418314 8.152503 7.691806 35 H 2.574090 3.356477 6.864427 7.693157 7.383744 36 H 2.564817 3.264407 6.107570 6.705347 6.156300 37 H 3.035700 3.888936 6.549824 7.684159 7.942237 38 H 3.289831 3.502174 6.286593 7.582754 8.051100 39 H 3.686818 4.651663 7.805836 9.032040 9.329224 11 12 13 14 15 11 C 0.000000 12 C 1.389641 0.000000 13 C 6.097802 5.545590 0.000000 14 C 7.450388 6.928244 1.387053 0.000000 15 C 8.432291 7.741326 2.402365 1.390188 0.000000 16 C 8.274869 7.394952 2.783637 2.414765 1.392604 17 C 7.087228 6.124211 2.418956 2.787837 2.404200 18 C 5.588108 4.526031 7.693651 8.824089 9.166435 19 O 6.830930 5.491446 6.291267 7.161303 7.061447 20 C 4.605091 3.728005 3.615031 4.686967 5.303631 21 N 4.720526 3.640653 4.573086 5.651278 6.100135 22 C 7.408934 6.079229 5.652844 6.339386 6.025331 23 H 3.711940 2.991225 2.642375 4.024409 4.812042 24 H 3.870924 3.409564 5.263248 6.485736 7.084396 25 H 3.396841 3.880889 6.240102 7.427068 8.355946 26 H 2.145352 3.390523 6.909916 8.156677 9.271768 27 H 1.083177 2.141618 6.727760 8.044359 9.077552 28 H 2.159873 1.082469 5.806875 7.157082 7.895679 29 H 5.393273 5.049782 1.084436 2.149873 3.388802 30 H 7.861947 7.504278 2.145199 1.083406 2.149780 31 H 9.466078 8.808796 3.383994 2.145960 1.084200 32 H 9.213091 8.260035 3.867098 3.395668 2.150982 33 H 7.214445 6.110752 3.393385 3.870899 3.394401 34 H 6.367302 5.382093 8.099635 9.138510 9.451378 35 H 6.157603 5.077252 8.502936 9.645645 9.915417 36 H 4.824482 3.940292 7.738234 8.940345 9.437879 37 H 7.146184 5.898441 4.743177 5.367553 5.102576 38 H 7.368031 6.020425 5.567119 6.279632 5.906899 39 H 8.483838 7.155380 6.432011 6.952784 6.468536 16 17 18 19 20 16 C 0.000000 17 C 1.383599 0.000000 18 C 8.449248 7.264673 0.000000 19 O 6.053655 4.996622 3.189008 0.000000 20 C 5.032508 4.058761 4.331123 3.891115 0.000000 21 N 5.602101 4.517278 3.222600 2.929495 1.169118 22 C 4.910501 3.986344 4.526607 1.395035 4.031530 23 H 4.581170 3.437436 5.900430 5.227872 2.744664 24 H 6.646990 5.464764 7.088408 6.729812 5.561964 25 H 8.278429 7.237190 8.323139 8.635828 6.612224 26 H 9.316809 8.252799 7.725494 8.834823 6.338613 27 H 8.983646 7.832467 5.592217 7.241039 4.887849 28 H 7.481826 6.208165 3.495188 4.795710 3.299870 29 H 3.867781 3.398840 7.633614 6.681040 3.506438 30 H 3.396600 3.871197 9.579313 8.102889 5.316690 31 H 2.148646 3.384896 10.143047 7.953230 6.270212 32 H 1.083480 2.140799 8.963257 6.301351 5.854873 33 H 2.154014 1.083240 6.851927 4.336894 4.285539 34 H 8.778176 7.694610 1.095281 3.480487 4.599868 35 H 9.096423 7.877975 1.094269 3.487570 5.292520 36 H 8.835471 7.621344 1.095767 4.085206 4.354825 37 H 4.107059 3.250941 4.833831 2.080888 3.303430 38 H 4.678644 3.668101 5.058977 2.071325 4.469899 39 H 5.316092 4.614419 5.169328 2.045925 4.929266 21 22 23 24 25 21 N 0.000000 22 C 3.392571 0.000000 23 H 3.337252 5.095242 0.000000 24 H 5.705405 6.750655 3.137892 0.000000 25 H 6.959735 8.797062 4.285695 2.476360 0.000000 26 H 6.672361 9.272074 4.854935 4.285430 2.475998 27 H 4.980690 7.930882 4.502808 4.954089 4.291199 28 H 2.957578 5.556448 3.408290 4.295994 4.963246 29 H 4.559948 6.242791 2.383273 5.052825 5.630435 30 H 6.369999 7.333237 4.703656 7.148295 7.782105 31 H 7.075799 6.853448 5.876203 8.095313 9.306448 32 H 6.296588 5.025986 5.536450 7.406607 9.182161 33 H 4.465162 3.252622 3.762385 5.396986 7.431327 34 H 3.530202 4.784499 6.561674 8.046571 9.229855 35 H 4.161021 4.871189 6.604939 7.399095 8.736336 36 H 3.394340 5.348020 5.764070 6.845029 7.782066 37 H 2.929246 1.100988 4.529968 6.623471 8.525020 38 H 3.921273 1.100534 4.909115 6.155133 8.364426 39 H 4.303079 1.096194 6.133270 7.793061 9.878308 26 27 28 29 30 26 H 0.000000 27 H 2.472758 0.000000 28 H 4.293881 2.485081 0.000000 29 H 6.060002 5.958651 5.390454 0.000000 30 H 8.379116 8.381991 7.769470 2.477993 0.000000 31 H 10.236956 10.089623 8.957177 4.284198 2.473597 32 H 10.307535 9.935844 8.298186 4.951193 4.290225 33 H 8.518529 7.992091 6.125575 4.282448 4.954249 34 H 8.502035 6.256516 4.316073 8.057341 9.852980 35 H 8.252562 6.209957 4.124672 8.488062 10.451312 36 H 6.932375 4.694877 2.887774 7.525990 9.621848 37 H 8.940243 7.647899 5.424803 5.354796 6.328016 38 H 9.114402 8.016898 5.658548 6.209303 7.327916 39 H 10.362849 8.973565 6.590113 7.099948 7.935991 31 32 33 34 35 31 H 0.000000 32 H 2.475224 0.000000 33 H 4.290612 2.484659 0.000000 34 H 10.373629 9.257526 7.327055 0.000000 35 H 10.898872 9.540661 7.344304 1.761133 0.000000 36 H 10.440476 9.452423 7.312964 1.761021 1.764066 37 H 5.933089 4.343535 2.759877 5.028162 5.385045 38 H 6.759896 4.749808 2.739345 5.502252 5.286989 39 H 7.178579 5.229862 3.865755 5.263649 5.429340 36 37 38 39 36 H 0.000000 37 H 5.527209 0.000000 38 H 5.811952 1.773117 0.000000 39 H 6.090716 1.775325 1.772882 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2792112 0.2155724 0.1454565 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2043.5500722444 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2043.5191908885 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46336670 A.U. after 10 cycles Convg = 0.6986D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12816570D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147970 0.000014388 0.000194873 2 16 0.000795291 -0.000131321 -0.000806262 3 7 0.000086465 0.000480947 -0.000887976 4 6 -0.000221896 -0.000003260 -0.001365815 5 6 -0.000181226 -0.000258293 -0.001460718 6 13 -0.001063144 -0.000913080 0.000148968 7 8 -0.000089085 0.000271339 -0.000840093 8 6 0.000283436 0.000032858 0.000008722 9 6 0.000349880 0.000061738 0.000002688 10 6 0.000085978 0.000081987 0.000155974 11 6 -0.000385309 0.000040267 0.000380738 12 6 -0.000547183 0.000007518 0.000437528 13 6 0.000292078 -0.000247807 -0.001188009 14 6 0.000455368 0.000158948 -0.000010430 15 6 0.000101460 0.000483579 0.000795168 16 6 -0.000408414 0.000162586 0.000153316 17 6 -0.000590533 -0.000229363 -0.001037250 18 6 -0.000140099 -0.000175122 -0.000792842 19 8 0.000093861 -0.000143117 -0.000501815 20 6 0.001881192 0.001684038 0.006310961 21 7 -0.000483242 -0.001649271 0.000417320 22 6 -0.000115248 0.000119522 0.000086436 23 1 -0.000009371 0.000051789 -0.000038137 24 1 0.000049747 0.000003486 -0.000013337 25 1 0.000054529 0.000008574 -0.000011938 26 1 0.000018350 0.000010750 0.000009469 27 1 -0.000052859 0.000003897 0.000042286 28 1 -0.000071533 -0.000009800 0.000053573 29 1 0.000043796 -0.000036146 -0.000141875 30 1 0.000074384 0.000026442 0.000027714 31 1 0.000033178 0.000080324 0.000147708 32 1 -0.000054219 0.000023503 0.000058403 33 1 -0.000084615 -0.000025348 -0.000108604 34 1 0.000040325 0.000003679 -0.000074918 35 1 -0.000077037 -0.000034705 -0.000115720 36 1 0.000024855 0.000002641 -0.000091557 37 1 0.000016022 -0.000022871 -0.000005813 38 1 -0.000044731 0.000056157 -0.000011272 39 1 -0.000012481 0.000008548 0.000072536 ------------------------------------------------------------------- Cartesian Forces: Max 0.006310961 RMS 0.000746420 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870146 -1.403821 -0.612947 2 16 0 1.154342 -0.017957 -1.503287 3 7 0 -0.495746 -0.029930 -1.152427 4 6 0 -0.999800 -0.810305 -0.269906 5 6 0 -2.434199 -0.811194 0.000716 6 13 0 1.272570 2.569122 0.443056 7 8 0 1.740208 1.213687 -0.809965 8 6 0 1.712924 -2.659853 -1.191575 9 6 0 2.250184 -3.766432 -0.550853 10 6 0 2.948592 -3.603154 0.641329 11 6 0 3.108273 -2.339739 1.197988 12 6 0 2.562639 -1.224195 0.574330 13 6 0 -2.950110 -1.693412 0.951640 14 6 0 -4.319635 -1.763719 1.159818 15 6 0 -5.172239 -0.947426 0.425422 16 6 0 -4.657782 -0.041143 -0.498328 17 6 0 -3.292361 0.031031 -0.709832 18 6 0 2.944442 3.245849 1.172092 19 8 0 0.153636 3.628345 -0.322760 20 6 0 -0.354833 0.577116 2.037325 21 7 0 0.312655 1.440444 1.618931 22 6 0 -1.162906 3.400894 -0.724122 23 1 0 -0.398223 -1.534302 0.284967 24 1 0 1.178333 -2.772884 -2.129433 25 1 0 2.132546 -4.751423 -0.986095 26 1 0 3.375828 -4.467440 1.136209 27 1 0 3.653393 -2.218541 2.126119 28 1 0 2.670173 -0.234195 0.998667 29 1 0 -2.274565 -2.313285 1.530765 30 1 0 -4.721939 -2.452155 1.893279 31 1 0 -6.243454 -1.009839 0.580510 32 1 0 -5.325686 0.604239 -1.056280 33 1 0 -2.871963 0.724447 -1.428056 34 1 0 2.749653 3.970347 1.970072 35 1 0 3.558599 3.751972 0.421056 36 1 0 3.554517 2.446537 1.607520 37 1 0 -1.722595 2.788079 -0.000679 38 1 0 -1.208085 2.884200 -1.694763 39 1 0 -1.689300 4.356345 -0.832028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796024 0.000000 3 N 2.788559 1.687020 0.000000 4 C 2.950682 2.605642 1.281366 0.000000 5 C 4.388071 3.971004 2.386988 1.459705 0.000000 6 Al 4.154096 3.239630 3.525276 4.134308 5.036103 7 O 2.628126 1.529994 2.581348 3.449036 4.709885 8 C 1.391814 2.718234 3.434567 3.410157 4.694435 9 C 2.393786 4.019834 4.675839 4.402273 5.566066 10 C 2.751967 4.546686 5.277211 4.921397 6.097529 11 C 2.385033 4.062685 4.883505 4.622785 5.872725 12 C 1.386159 2.784745 3.709673 3.684427 5.046581 13 C 5.076088 5.067578 3.635681 2.464907 1.395969 14 C 6.448690 6.332791 4.793186 3.738237 2.409500 15 C 7.133140 6.679031 5.020059 4.232202 2.774130 16 C 6.669623 5.898412 4.213136 3.744947 2.405483 17 C 5.359073 4.517204 2.832077 2.481375 1.396662 18 C 5.095087 4.584162 5.288573 5.838561 6.838238 19 O 5.324783 3.961133 3.806970 4.586374 5.148886 20 C 3.987303 3.894568 3.250058 2.768436 3.224739 21 N 3.936610 3.547339 3.239743 3.218092 3.903037 22 C 5.683049 4.203008 3.521235 4.238763 4.459065 23 H 2.443107 2.812048 2.082965 1.092679 2.179192 24 H 2.157005 2.825289 3.358703 3.471861 4.629919 25 H 3.378540 4.861078 5.406301 5.084971 6.111821 26 H 3.835673 5.630261 6.318104 5.873492 6.958009 27 H 3.368415 4.925487 5.723132 5.419988 6.599753 28 H 2.146012 2.933305 3.833011 3.925542 5.232919 29 H 4.754077 5.121660 3.946824 2.669530 2.150071 30 H 7.129920 7.210593 5.744929 4.607533 3.392389 31 H 8.210363 7.749414 6.082716 5.315913 3.858244 32 H 7.483905 6.525159 4.872344 4.618724 3.388420 33 H 5.261324 4.094869 2.508279 2.683612 2.142714 34 H 6.027205 5.524111 6.023689 6.475379 7.322145 35 H 5.522883 4.867845 5.763362 6.486201 7.544057 36 H 4.753192 4.638070 5.491340 5.905383 7.004237 37 H 5.554699 4.290505 3.282202 3.680120 3.668943 38 H 5.388224 3.747031 3.048558 3.965220 4.246639 39 H 6.774745 5.260362 4.557042 5.242678 5.286946 6 7 8 9 10 6 Al 0.000000 7 O 1.904193 0.000000 8 C 5.496190 3.892388 0.000000 9 C 6.487127 5.012863 1.386971 0.000000 10 C 6.398855 5.173819 2.403379 1.391306 0.000000 11 C 5.294963 4.304684 2.785585 2.414584 1.389815 12 C 4.008836 2.921632 2.429310 2.797611 2.410994 13 C 6.021534 5.792544 5.222190 5.796374 6.207906 14 C 7.110556 7.033256 6.536350 7.078119 7.515282 15 C 7.341797 7.347007 7.276850 7.999516 8.546777 16 C 6.547424 6.527327 6.922726 7.848601 8.476064 17 C 5.348799 5.170634 5.703140 6.720551 7.347274 18 C 1.945407 3.083571 6.479265 7.254145 6.869539 19 O 1.720593 2.930043 6.536639 7.689620 7.812543 20 C 3.026255 3.591863 5.017906 5.687810 5.507819 21 N 1.891568 2.826457 5.164507 5.964355 5.774231 22 C 2.825897 3.635838 6.724698 7.940388 8.235627 23 H 4.433354 3.650097 2.811402 3.563013 3.950736 24 H 5.929891 4.236679 1.085422 2.151259 3.391207 25 H 7.508156 5.980593 2.143122 1.083274 2.152432 26 H 7.376812 6.223990 3.383962 2.145848 1.083710 27 H 5.605598 4.905207 3.868756 3.395754 2.149069 28 H 3.181286 2.496467 3.405481 3.879961 3.399278 29 H 6.132142 5.834119 4.840590 5.188267 5.453093 30 H 7.953018 7.906028 7.139112 7.504106 7.856794 31 H 8.325771 8.403354 8.316656 9.001148 9.551057 32 H 7.045974 7.096405 7.759808 8.760823 9.436509 33 H 4.907244 4.679051 5.703560 6.868323 7.542503 34 H 2.544992 4.043112 7.418246 8.152440 7.691752 35 H 2.574014 3.356314 6.864298 7.693045 7.383665 36 H 2.564817 3.264332 6.107505 6.705284 6.156251 37 H 3.035763 3.889044 6.549884 7.684222 7.942293 38 H 3.289863 3.502273 6.286654 7.582813 8.051152 39 H 3.686825 4.651700 7.805859 9.032059 9.329226 11 12 13 14 15 11 C 0.000000 12 C 1.389641 0.000000 13 C 6.097740 5.545532 0.000000 14 C 7.450307 6.928172 1.387040 0.000000 15 C 8.432216 7.741260 2.402344 1.390182 0.000000 16 C 8.274820 7.394910 2.783621 2.414759 1.392598 17 C 7.087203 6.124189 2.418952 2.787833 2.404188 18 C 5.588050 4.525969 7.693546 8.823987 9.166329 19 O 6.830855 5.491376 6.291139 7.161184 7.061331 20 C 4.604957 3.727830 3.615173 4.687130 5.303759 21 N 4.720429 3.640593 4.572961 5.651156 6.100037 22 C 7.408937 6.079236 5.652807 6.339353 6.025287 23 H 3.711853 2.991087 2.642328 4.024359 4.812003 24 H 3.870919 3.409556 5.263299 6.485772 7.084444 25 H 3.396834 3.880881 6.240164 7.427110 8.355995 26 H 2.145348 3.390519 6.909905 8.156642 9.271740 27 H 1.083177 2.141616 6.727661 8.044239 9.077438 28 H 2.159855 1.082463 5.806815 7.157012 7.895614 29 H 5.393180 5.049695 1.084430 2.149869 3.388785 30 H 7.861825 7.504171 2.145169 1.083401 2.149787 31 H 9.465977 8.808703 3.383950 2.145929 1.084181 32 H 9.213055 8.260007 3.867079 3.395652 2.150964 33 H 7.214469 6.110782 3.393391 3.870894 3.394379 34 H 6.367252 5.382039 8.099547 9.138427 9.451286 35 H 6.157544 5.077171 8.502765 9.645475 9.915235 36 H 4.824446 3.940251 7.738186 8.940300 9.437828 37 H 7.146230 5.898492 4.743149 5.367516 5.102509 38 H 7.368073 6.020470 5.567102 6.279612 5.906865 39 H 8.483821 7.155366 6.432004 6.952791 6.468542 16 17 18 19 20 16 C 0.000000 17 C 1.383589 0.000000 18 C 8.449168 7.264600 0.000000 19 O 6.053570 4.996538 3.188963 0.000000 20 C 5.032609 4.058837 4.330818 3.890828 0.000000 21 N 5.602065 4.517270 3.222647 2.929566 1.168730 22 C 4.910474 3.986321 4.526585 1.395030 4.031414 23 H 4.581148 3.437430 5.900021 5.227504 2.744217 24 H 6.647041 5.464825 7.088325 6.729770 5.561922 25 H 8.278479 7.237251 8.323059 8.635775 6.612220 26 H 9.316797 8.252809 7.725427 8.834752 6.338563 27 H 8.983564 7.832413 5.592168 7.240952 4.887685 28 H 7.481790 6.208150 3.495141 4.795659 3.299651 29 H 3.867761 3.398823 7.633522 6.680919 3.506621 30 H 3.396598 3.871188 9.579184 8.102749 5.316845 31 H 2.148632 3.384870 10.142893 7.953075 6.270294 32 H 1.083477 2.140795 8.963189 6.301289 5.854956 33 H 2.153990 1.083238 6.851920 4.336883 4.285618 34 H 8.778106 7.694545 1.095268 3.480423 4.599605 35 H 9.096258 7.877815 1.094259 3.487452 5.292163 36 H 8.835440 7.621320 1.095760 4.085173 4.354593 37 H 4.107003 3.250903 4.833858 2.080872 3.303421 38 H 4.678621 3.668087 5.058965 2.071335 4.469805 39 H 5.316121 4.614443 5.169261 2.045911 4.929155 21 22 23 24 25 21 N 0.000000 22 C 3.392719 0.000000 23 H 3.336753 5.095013 0.000000 24 H 5.705415 6.750692 3.138303 0.000000 25 H 6.959697 8.797097 4.286054 2.476360 0.000000 26 H 6.672267 9.272088 4.855036 4.285431 2.475998 27 H 4.980556 7.930868 4.502624 4.954083 4.291193 28 H 2.957538 5.556471 3.408035 4.295991 4.963232 29 H 4.559820 6.242767 2.383167 5.052800 5.630429 30 H 6.369830 7.333190 4.703577 7.148307 7.782120 31 H 7.075646 6.853364 5.876149 8.095372 9.306507 32 H 6.296577 5.025967 5.536441 7.406678 9.182225 33 H 4.465263 3.252656 3.762417 5.397051 7.431393 34 H 3.530250 4.784462 6.561239 8.046499 9.229789 35 H 4.161035 4.871068 6.604517 7.398946 8.736213 36 H 3.394410 5.348031 5.763712 6.844956 7.781996 37 H 2.929420 1.100983 4.529738 6.623540 8.525095 38 H 3.921435 1.100526 4.909008 6.155204 8.364495 39 H 4.303197 1.096185 6.133048 7.793106 9.878345 26 27 28 29 30 26 H 0.000000 27 H 2.472754 0.000000 28 H 4.293860 2.485055 0.000000 29 H 6.059950 5.958533 5.390378 0.000000 30 H 8.379043 8.381824 7.769362 2.477971 0.000000 31 H 10.236913 10.089472 8.957076 4.284161 2.473590 32 H 10.307535 9.935774 8.298164 4.951169 4.290215 33 H 8.518570 7.992097 6.125623 4.282443 4.954238 34 H 8.501981 6.256471 4.316030 8.057281 9.852873 35 H 8.252489 6.209931 4.124616 8.487908 10.451121 36 H 6.932326 4.694856 2.887748 7.525954 9.621775 37 H 8.940301 7.647925 5.424872 5.354801 6.327968 38 H 9.114454 8.016925 5.658607 6.209288 7.327885 39 H 10.362850 8.973524 6.590107 7.099950 7.935986 31 32 33 34 35 31 H 0.000000 32 H 2.475202 0.000000 33 H 4.290575 2.484637 0.000000 34 H 10.373481 9.257461 7.327053 0.000000 35 H 10.898647 9.540507 7.344199 1.761117 0.000000 36 H 10.440379 9.452401 7.313000 1.761036 1.764050 37 H 5.932969 4.343468 2.759896 5.028183 5.384976 38 H 6.759833 4.749791 2.739371 5.502220 5.286871 39 H 7.178545 5.229904 3.865828 5.263560 5.429174 36 37 38 39 36 H 0.000000 37 H 5.527284 0.000000 38 H 5.811971 1.773099 0.000000 39 H 6.090679 1.775306 1.772876 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2792165 0.2155741 0.1454590 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2043.5667614768 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2043.5358797265 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46336713 A.U. after 6 cycles Convg = 0.9181D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12817897D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147903 0.000014013 0.000195504 2 16 0.000803491 -0.000137632 -0.000808074 3 7 0.000075486 0.000470932 -0.000883032 4 6 -0.000220455 0.000015179 -0.001351147 5 6 -0.000171417 -0.000258882 -0.001470586 6 13 -0.001068795 -0.000912997 0.000165874 7 8 -0.000095692 0.000271389 -0.000836688 8 6 0.000284713 0.000031328 0.000008274 9 6 0.000350807 0.000062198 0.000002359 10 6 0.000086413 0.000081485 0.000156290 11 6 -0.000386178 0.000040832 0.000380867 12 6 -0.000546219 0.000004823 0.000437454 13 6 0.000302024 -0.000249446 -0.001193573 14 6 0.000453918 0.000158712 -0.000006608 15 6 0.000106315 0.000484683 0.000800484 16 6 -0.000415772 0.000164830 0.000155428 17 6 -0.000588018 -0.000229219 -0.001042165 18 6 -0.000144852 -0.000179834 -0.000797993 19 8 0.000096020 -0.000145327 -0.000503256 20 6 0.001394763 0.001055077 0.006619285 21 7 0.000011200 -0.001011202 0.000088729 22 6 -0.000116530 0.000117062 0.000092947 23 1 -0.000008804 0.000044523 -0.000052077 24 1 0.000048230 0.000002963 -0.000014298 25 1 0.000053285 0.000007761 -0.000012364 26 1 0.000017583 0.000010268 0.000009209 27 1 -0.000051808 0.000004057 0.000041915 28 1 -0.000072257 -0.000005576 0.000054236 29 1 0.000044876 -0.000035672 -0.000135387 30 1 0.000069756 0.000024144 0.000028945 31 1 0.000019955 0.000078146 0.000145527 32 1 -0.000054903 0.000024685 0.000055439 33 1 -0.000081059 -0.000023715 -0.000106648 34 1 0.000040151 0.000006601 -0.000068431 35 1 -0.000071326 -0.000030706 -0.000119821 36 1 0.000026736 0.000001245 -0.000087922 37 1 0.000013880 -0.000025170 -0.000003331 38 1 -0.000042267 0.000055336 -0.000015781 39 1 -0.000015346 0.000013108 0.000070414 ------------------------------------------------------------------- Cartesian Forces: Max 0.006619285 RMS 0.000738486 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000222 Magnitude of corrector gradient = 0.0079578858 Magnitude of analytic gradient = 0.0079879471 Magnitude of difference = 0.0001502655 Angle between gradients (degrees)= 1.0580 Pt 68 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17242 NET REACTION COORDINATE UP TO THIS POINT = 4.65446 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.869652 -1.403769 -0.612305 2 16 0 1.155352 -0.018127 -1.504307 3 7 0 -0.495550 -0.028627 -1.154953 4 6 0 -1.000501 -0.810178 -0.274308 5 6 0 -2.434737 -0.812027 -0.004098 6 13 0 1.271002 2.567760 0.443265 7 8 0 1.739987 1.214347 -0.812060 8 6 0 1.713865 -2.659741 -1.191556 9 6 0 2.251346 -3.766214 -0.550853 10 6 0 2.948856 -3.602875 0.641853 11 6 0 3.106977 -2.339591 1.199253 12 6 0 2.560835 -1.224166 0.575766 13 6 0 -2.949104 -1.694193 0.947768 14 6 0 -4.318148 -1.763187 1.159785 15 6 0 -5.171882 -0.945847 0.427994 16 6 0 -4.659122 -0.040586 -0.497843 17 6 0 -3.294261 0.030305 -0.713230 18 6 0 2.943924 3.245230 1.169522 19 8 0 0.153825 3.627948 -0.323969 20 6 0 -0.350205 0.580569 2.059404 21 7 0 0.312686 1.437519 1.619032 22 6 0 -1.163316 3.401276 -0.723844 23 1 0 -0.398555 -1.532353 0.282804 24 1 0 1.180267 -2.772770 -2.129985 25 1 0 2.134686 -4.751108 -0.986577 26 1 0 3.376518 -4.467021 1.136607 27 1 0 3.651332 -2.218354 2.127822 28 1 0 2.667296 -0.234368 1.000825 29 1 0 -2.272713 -2.314563 1.525373 30 1 0 -4.719093 -2.451180 1.894394 31 1 0 -6.242719 -1.006850 0.586238 32 1 0 -5.327976 0.605244 -1.054120 33 1 0 -2.875223 0.723619 -1.432361 34 1 0 2.751075 3.970467 1.967297 35 1 0 3.555935 3.750841 0.416361 36 1 0 3.555463 2.446558 1.604072 37 1 0 -1.722109 2.787216 -0.000754 38 1 0 -1.209799 2.886287 -1.695335 39 1 0 -1.689885 4.356901 -0.829394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796078 0.000000 3 N 2.789205 1.687494 0.000000 4 C 2.950317 2.605368 1.281145 0.000000 5 C 4.387236 3.971101 2.387180 1.459469 0.000000 6 Al 4.152789 3.239324 3.523667 4.133412 5.035434 7 O 2.628925 1.529704 2.580734 3.449370 4.710341 8 C 1.391857 2.718065 3.435931 3.410280 4.694146 9 C 2.393869 4.019755 4.677598 4.403309 5.566465 10 C 2.752029 4.546766 5.278986 4.923000 6.098292 11 C 2.385054 4.062915 4.884777 4.624052 5.872998 12 C 1.386183 2.785070 3.710282 3.684715 5.045973 13 C 5.073320 5.066401 3.635309 2.464144 1.396008 14 C 6.446576 6.332599 4.793638 3.737864 2.409681 15 C 7.132680 6.680445 5.021464 4.232264 2.774270 16 C 6.670552 5.900982 4.215124 3.745364 2.405576 17 C 5.360293 4.519646 2.833968 2.482015 1.396843 18 C 5.093345 4.582341 5.286900 5.838618 6.838765 19 O 5.324037 3.961074 3.805622 4.586054 5.149402 20 C 4.000425 3.914738 3.274804 2.793434 3.246943 21 N 3.933945 3.547426 3.240034 3.218902 3.904272 22 C 5.683291 4.204481 3.520796 4.238506 4.459425 23 H 2.441827 2.810920 2.082725 1.092817 2.178811 24 H 2.157027 2.824916 3.359965 3.471462 4.629488 25 H 3.378609 4.860890 5.408172 5.086025 6.112385 26 H 3.835734 5.630335 6.320088 5.875498 6.959230 27 H 3.368416 4.925777 5.724347 5.421506 6.600233 28 H 2.146142 2.934011 3.833185 3.925589 5.232046 29 H 4.749569 5.119004 3.945625 2.668436 2.150150 30 H 7.126862 7.209716 5.745049 4.606960 3.392547 31 H 8.210031 7.751090 6.084292 5.316020 3.858390 32 H 7.485799 6.528767 4.874865 4.619369 3.388516 33 H 5.264229 4.098890 2.511110 2.684810 2.142935 34 H 6.026082 5.523336 6.023435 6.477166 7.324704 35 H 5.520119 4.863834 5.759161 6.483905 7.542195 36 H 4.751769 4.636510 5.490853 5.906898 7.006218 37 H 5.553296 4.290734 3.281096 3.679238 3.669114 38 H 5.390784 3.750473 3.049408 3.965725 4.247150 39 H 6.775157 5.262295 4.556894 5.242335 5.287129 6 7 8 9 10 6 Al 0.000000 7 O 1.904604 0.000000 8 C 5.495047 3.892719 0.000000 9 C 6.486029 5.013552 1.386963 0.000000 10 C 6.397763 5.175022 2.403350 1.391312 0.000000 11 C 5.293810 4.306335 2.785538 2.414587 1.389814 12 C 4.007484 2.923388 2.429333 2.797688 2.411055 13 C 6.018974 5.791733 5.220371 5.795154 6.206656 14 C 7.106975 7.032416 6.535885 7.077898 7.514123 15 C 7.338693 7.346980 7.278317 8.001057 8.547042 16 C 6.546413 6.528568 6.925041 7.850967 8.477627 17 C 5.349559 5.172560 5.704951 6.722623 7.349337 18 C 1.945529 3.082307 6.477377 7.252565 6.868406 19 O 1.720677 2.929098 6.536166 7.689258 7.812158 20 C 3.031360 3.607754 5.032767 5.698775 5.513118 21 N 1.891624 2.827933 5.162388 5.962016 5.771468 22 C 2.825384 3.635879 6.725538 7.941206 8.236093 23 H 4.429909 3.649171 2.811950 3.564701 3.952359 24 H 5.928837 4.236427 1.085427 2.151232 3.391175 25 H 7.507079 5.981045 2.143110 1.083274 2.152463 26 H 7.375776 6.225230 3.383935 2.145849 1.083709 27 H 5.604515 4.907095 3.868704 3.395752 2.149063 28 H 3.180005 2.499046 3.405584 3.880033 3.399262 29 H 6.129107 5.832543 4.836699 5.185086 5.450242 30 H 7.948381 7.904473 7.137894 7.503036 7.854470 31 H 8.321915 8.403127 8.318643 9.003121 9.551308 32 H 7.045576 7.098289 7.763154 8.764077 9.438779 33 H 4.910195 4.682495 5.706562 6.871489 7.545914 34 H 2.545757 4.042687 7.417130 8.151505 7.690997 35 H 2.573194 3.352684 6.861063 7.690486 7.382177 36 H 2.565332 3.263739 6.105843 6.703951 6.155443 37 H 3.033814 3.888219 6.549295 7.683644 7.941292 38 H 3.290812 3.503826 6.289677 7.585850 8.053948 39 H 3.686128 4.651879 7.807045 9.033044 9.329552 11 12 13 14 15 11 C 0.000000 12 C 1.389669 0.000000 13 C 6.095564 5.542449 0.000000 14 C 7.447568 6.924740 1.387081 0.000000 15 C 8.430710 7.739135 2.402276 1.390116 0.000000 16 C 8.275135 7.394680 2.783590 2.414818 1.392693 17 C 7.088712 6.125141 2.419078 2.788035 2.404314 18 C 5.587280 4.524909 7.692519 8.821679 9.164131 19 O 6.830288 5.490558 6.290521 7.159916 7.060326 20 C 4.606442 3.732615 3.628298 4.695431 5.314133 21 N 4.717080 3.636915 4.571376 5.648012 6.097498 22 C 7.408864 6.078898 5.652179 6.338193 6.024351 23 H 3.712179 2.989782 2.640770 4.023131 4.811415 24 H 3.870876 3.409579 5.261900 6.486478 7.087362 25 H 3.396854 3.880959 6.239498 7.427893 8.358646 26 H 2.145352 3.390574 6.909250 8.155927 9.272321 27 H 1.083171 2.141605 6.725550 8.040950 9.075119 28 H 2.159782 1.082456 5.803262 7.152550 7.892215 29 H 5.389624 5.045187 1.084431 2.149761 3.388628 30 H 7.857674 7.499446 2.145225 1.083394 2.149738 31 H 9.464079 8.806242 3.383939 2.145920 1.084183 32 H 9.214021 8.260546 3.867040 3.395673 2.151026 33 H 7.217712 6.113687 3.393565 3.871104 3.394507 34 H 6.366584 5.381149 8.100608 9.137876 9.450547 35 H 6.156935 5.076055 8.499783 9.641492 9.911297 36 H 4.824132 3.939659 7.738601 8.939412 9.437061 37 H 7.144525 5.896369 4.742176 5.365858 5.101031 38 H 7.370414 6.022575 5.567043 6.279423 5.906935 39 H 8.483414 7.154818 6.431149 6.951264 6.467184 16 17 18 19 20 16 C 0.000000 17 C 1.383570 0.000000 18 C 8.448846 7.266047 0.000000 19 O 6.054158 4.998385 3.187733 0.000000 20 C 5.048971 4.081391 4.329387 3.901414 0.000000 21 N 5.602216 4.519929 3.223863 2.932314 1.169494 22 C 4.911023 3.988043 4.525330 1.395042 4.045245 23 H 4.581180 3.437890 5.897773 5.225131 2.760993 24 H 6.650352 5.466792 7.086152 6.729373 5.580162 25 H 8.281528 7.239481 8.321361 8.635475 6.624158 26 H 9.318599 8.255127 7.724444 8.834453 6.341782 27 H 8.983342 7.833856 5.591915 7.240378 4.883744 28 H 7.480639 6.208719 3.494650 4.794799 3.300004 29 H 3.867728 3.399015 7.632249 6.679939 3.516108 30 H 3.396669 3.871384 9.575821 8.100757 5.320330 31 H 2.148645 3.384924 10.139764 7.951453 6.277884 32 H 1.083470 2.140739 8.963172 6.302381 5.871358 33 H 2.153980 1.083248 6.854983 4.340368 4.311450 34 H 8.779321 7.697804 1.095264 3.480363 4.595414 35 H 9.093836 7.876773 1.094282 3.483898 5.292273 36 H 8.836478 7.624099 1.095760 4.084626 4.352412 37 H 4.107263 3.252667 4.832307 2.080967 3.315971 38 H 4.679573 3.669625 5.058623 2.071274 4.489243 39 H 5.316407 4.615945 5.167559 2.045995 4.939694 21 22 23 24 25 21 N 0.000000 22 C 3.394700 0.000000 23 H 3.333392 5.093024 0.000000 24 H 5.703889 6.751922 3.138927 0.000000 25 H 6.957585 8.798137 4.288243 2.476312 0.000000 26 H 6.669588 9.272620 4.857205 4.285398 2.476038 27 H 4.977031 7.930516 4.502918 4.954035 4.291216 28 H 2.953231 5.555716 3.405843 4.296128 4.963304 29 H 4.557541 6.241839 2.380818 5.049224 5.627771 30 H 6.365265 7.331436 4.701968 7.148530 7.782283 31 H 7.072124 6.851877 5.875582 8.099200 9.309893 32 H 6.297261 5.027054 5.536775 7.411187 9.186207 33 H 4.470281 3.256144 3.763653 5.399853 7.434416 34 H 3.533109 4.784211 6.560390 8.045272 9.228823 35 H 4.161315 4.867607 6.600604 7.394943 8.733346 36 H 3.396173 5.347668 5.762963 6.842962 7.780519 37 H 2.930150 1.100989 4.526684 6.623507 8.524849 38 H 3.924527 1.100532 4.908720 6.158430 8.367659 39 H 4.304401 1.096191 6.130891 7.794968 9.879671 26 27 28 29 30 26 H 0.000000 27 H 2.472758 0.000000 28 H 4.293808 2.484885 0.000000 29 H 6.057890 5.955376 5.385727 0.000000 30 H 8.377158 8.376915 7.763470 2.477824 0.000000 31 H 10.237451 10.086449 8.953043 4.284043 2.473620 32 H 10.309966 9.936068 8.297718 4.951130 4.290245 33 H 8.522125 7.995375 6.128430 4.282727 4.954442 34 H 8.501320 6.256016 4.315289 8.058247 9.851207 35 H 8.251316 6.210435 4.124702 8.484820 10.446326 36 H 6.931676 4.695201 2.887925 7.526095 9.619792 37 H 8.939438 7.645942 5.422177 5.353538 6.325685 38 H 9.117310 8.019008 5.660356 6.208992 7.327336 39 H 10.363166 8.972609 6.588967 7.098806 7.933794 31 32 33 34 35 31 H 0.000000 32 H 2.475152 0.000000 33 H 4.290605 2.484568 0.000000 34 H 10.371564 9.258767 7.331775 0.000000 35 H 10.893948 9.538395 7.344498 1.761090 0.000000 36 H 10.438696 9.453672 7.317252 1.761042 1.764033 37 H 5.930886 4.344291 2.763622 5.028189 5.381478 38 H 6.759614 4.751179 2.742249 5.502621 5.283837 39 H 7.176499 5.230788 3.869023 5.262408 5.425665 36 37 38 39 36 H 0.000000 37 H 5.526688 0.000000 38 H 5.812673 1.773099 0.000000 39 H 6.089733 1.775273 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2790705 0.2154671 0.1454818 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2043.1097930453 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2043.0789231554 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46374569 A.U. after 10 cycles Convg = 0.7654D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12946594D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139293 0.000021097 0.000181163 2 16 0.000732421 -0.000110253 -0.000775903 3 7 0.000080438 0.000418589 -0.000910514 4 6 -0.000174315 0.000059713 -0.001203230 5 6 -0.000162435 -0.000194812 -0.001330193 6 13 -0.001019384 -0.000977467 0.000102478 7 8 -0.000046175 0.000239945 -0.000772608 8 6 0.000283247 0.000040813 0.000004040 9 6 0.000347989 0.000072701 0.000001578 10 6 0.000067134 0.000090775 0.000163604 11 6 -0.000397184 0.000049350 0.000380627 12 6 -0.000531792 0.000014295 0.000415726 13 6 0.000285344 -0.000188358 -0.001089396 14 6 0.000441412 0.000157464 -0.000017001 15 6 0.000122586 0.000452174 0.000725790 16 6 -0.000364158 0.000152267 0.000136952 17 6 -0.000534644 -0.000193764 -0.000953357 18 6 -0.000172624 -0.000201390 -0.000737917 19 8 0.000023275 -0.000207803 -0.000403680 20 6 0.002140685 0.002012338 0.005570785 21 7 -0.000767733 -0.001980036 0.000667002 22 6 -0.000140273 0.000113013 0.000073938 23 1 -0.000015674 0.000048205 -0.000064194 24 1 0.000051870 0.000003726 -0.000014651 25 1 0.000057744 0.000009141 -0.000012575 26 1 0.000017270 0.000011806 0.000011293 27 1 -0.000056285 0.000004878 0.000045565 28 1 -0.000069574 -0.000006306 0.000053684 29 1 0.000048169 -0.000036308 -0.000138428 30 1 0.000074568 0.000024876 0.000028164 31 1 0.000022766 0.000078214 0.000147896 32 1 -0.000056952 0.000025814 0.000055648 33 1 -0.000082016 -0.000022134 -0.000109987 34 1 0.000034535 0.000002401 -0.000071858 35 1 -0.000073848 -0.000032057 -0.000121124 36 1 0.000023308 0.000000031 -0.000090659 37 1 0.000008650 -0.000022458 -0.000003832 38 1 -0.000044881 0.000054930 -0.000013595 39 1 -0.000014170 0.000014591 0.000068768 ------------------------------------------------------------------- Cartesian Forces: Max 0.005570785 RMS 0.000707199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.869645 -1.403755 -0.612293 2 16 0 1.155347 -0.018119 -1.504324 3 7 0 -0.495533 -0.028626 -1.155073 4 6 0 -1.000487 -0.810090 -0.274316 5 6 0 -2.434741 -0.811959 -0.004138 6 13 0 1.270951 2.567639 0.443272 7 8 0 1.740023 1.214342 -0.812044 8 6 0 1.713921 -2.659725 -1.191559 9 6 0 2.251409 -3.766190 -0.550850 10 6 0 2.948853 -3.602851 0.641894 11 6 0 3.106894 -2.339574 1.199325 12 6 0 2.560760 -1.224157 0.575818 13 6 0 -2.949064 -1.694165 0.947692 14 6 0 -4.318079 -1.763171 1.159783 15 6 0 -5.171843 -0.945797 0.428076 16 6 0 -4.659140 -0.040580 -0.497827 17 6 0 -3.294294 0.030314 -0.713297 18 6 0 2.943873 3.245171 1.169413 19 8 0 0.153769 3.627852 -0.323911 20 6 0 -0.349938 0.580777 2.059047 21 7 0 0.312626 1.437393 1.619434 22 6 0 -1.163376 3.401294 -0.723826 23 1 0 -0.398568 -1.532345 0.282630 24 1 0 1.180473 -2.772752 -2.130070 25 1 0 2.134921 -4.751075 -0.986639 26 1 0 3.376564 -4.466971 1.136654 27 1 0 3.651078 -2.218337 2.127999 28 1 0 2.667058 -0.234395 1.001008 29 1 0 -2.272557 -2.314739 1.524938 30 1 0 -4.718877 -2.451111 1.894513 31 1 0 -6.242638 -1.006526 0.586765 32 1 0 -5.328106 0.605319 -1.053914 33 1 0 -2.875461 0.723495 -1.432692 34 1 0 2.751259 3.970535 1.967094 35 1 0 3.555556 3.750674 0.415872 36 1 0 3.555615 2.446543 1.603726 37 1 0 -1.722115 2.787060 -0.000837 38 1 0 -1.209952 2.886565 -1.695444 39 1 0 -1.689954 4.356957 -0.829054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796087 0.000000 3 N 2.789204 1.687452 0.000000 4 C 2.950309 2.605333 1.281170 0.000000 5 C 4.387234 3.971080 2.387214 1.459481 0.000000 6 Al 4.152664 3.239235 3.523602 4.133209 5.035277 7 O 2.628903 1.529725 2.580766 3.449329 4.710336 8 C 1.391855 2.718071 3.435942 3.410351 4.694210 9 C 2.393871 4.019764 4.677624 4.403388 5.566542 10 C 2.752035 4.546781 5.279012 4.923031 6.098321 11 C 2.385058 4.062931 4.884788 4.624015 5.872960 12 C 1.386183 2.785086 3.710284 3.684652 5.045918 13 C 5.073248 5.066331 3.635306 2.464111 1.395992 14 C 6.446500 6.332541 4.793648 3.737836 2.409663 15 C 7.132646 6.680426 5.021497 4.232254 2.774247 16 C 6.670561 5.901000 4.215179 3.745376 2.405557 17 C 5.360319 4.519666 2.834026 2.482043 1.396840 18 C 5.093227 4.582222 5.286823 5.838448 6.838641 19 O 5.323952 3.961015 3.805556 4.585858 5.149229 20 C 4.000122 3.914355 3.274620 2.793261 3.246975 21 N 3.934086 3.547754 3.240405 3.218964 3.904304 22 C 5.683322 4.204526 3.520844 4.238437 4.459352 23 H 2.441765 2.810825 2.082681 1.092770 2.178805 24 H 2.157025 2.824923 3.360036 3.471664 4.629694 25 H 3.378617 4.860908 5.408251 5.086212 6.112590 26 H 3.835742 5.630351 6.320131 5.875559 6.959295 27 H 3.368419 4.925790 5.724315 5.421377 6.600083 28 H 2.146162 2.934065 3.833147 3.925400 5.231850 29 H 4.749262 5.118733 3.945451 2.668229 2.150052 30 H 7.126686 7.209581 5.745001 4.606864 3.392487 31 H 8.210034 7.751115 6.084365 5.316032 3.858380 32 H 7.485921 6.528913 4.875026 4.619463 3.388549 33 H 5.264435 4.099089 2.511337 2.685003 2.143040 34 H 6.026067 5.523318 6.023527 6.477183 7.324794 35 H 5.519743 4.863328 5.758672 6.483399 7.541730 36 H 4.751635 4.636359 5.490832 5.906841 7.006242 37 H 5.553156 4.290605 3.280983 3.678998 3.668894 38 H 5.391101 3.750781 3.049711 3.965947 4.247317 39 H 6.775215 5.262416 4.557003 5.242278 5.287049 6 7 8 9 10 6 Al 0.000000 7 O 1.904537 0.000000 8 C 5.494928 3.892700 0.000000 9 C 6.485905 5.013526 1.386964 0.000000 10 C 6.397636 5.174993 2.403350 1.391310 0.000000 11 C 5.293679 4.306304 2.785534 2.414581 1.389811 12 C 4.007354 2.923362 2.429324 2.797680 2.411051 13 C 6.018799 5.791686 5.220357 5.795156 6.206610 14 C 7.106797 7.032375 6.535874 7.077891 7.514049 15 C 7.338532 7.346971 7.278359 8.001099 8.547008 16 C 6.546332 6.528618 6.925106 7.851030 8.477635 17 C 5.349498 5.172623 5.705021 6.722698 7.349375 18 C 1.945507 3.082157 6.477251 7.252448 6.868312 19 O 1.720674 2.929079 6.536093 7.689178 7.812063 20 C 3.030781 3.607286 5.032575 5.698657 5.512992 21 N 1.891878 2.828304 5.162527 5.962071 5.771424 22 C 2.825429 3.635969 6.725590 7.941254 8.236119 23 H 4.429782 3.649133 2.811909 3.564707 3.952378 24 H 5.928747 4.236414 1.085423 2.151223 3.391167 25 H 7.506974 5.981022 2.143123 1.083272 2.152446 26 H 7.375644 6.225191 3.383947 2.145865 1.083711 27 H 5.604362 4.907063 3.868704 3.395755 2.149071 28 H 3.179871 2.499078 3.405591 3.880026 3.399244 29 H 6.128953 5.832384 4.836360 5.184774 5.449965 30 H 7.948081 7.904327 7.137804 7.502941 7.854275 31 H 8.321614 8.403083 8.318794 9.003264 9.551306 32 H 7.045553 7.098440 7.763349 8.764258 9.438882 33 H 4.910482 4.682822 5.706728 6.871660 7.546111 34 H 2.545871 4.042624 7.417110 8.151492 7.690993 35 H 2.572886 3.352151 6.860661 7.690162 7.381971 36 H 2.565347 3.263532 6.105689 6.703821 6.155360 37 H 3.033781 3.888174 6.549170 7.683521 7.941158 38 H 3.291003 3.504151 6.290013 7.586189 8.054273 39 H 3.686113 4.651996 7.807151 9.033121 9.329563 11 12 13 14 15 11 C 0.000000 12 C 1.389668 0.000000 13 C 6.095449 5.542324 0.000000 14 C 7.447418 6.924592 1.387064 0.000000 15 C 8.430594 7.739021 2.402249 1.390111 0.000000 16 C 8.275082 7.394628 2.783564 2.414811 1.392687 17 C 7.088703 6.125127 2.419070 2.788038 2.404312 18 C 5.587204 4.524823 7.692393 8.821538 9.163986 19 O 6.830180 5.490456 6.290342 7.159741 7.060162 20 C 4.606220 3.732280 3.628488 4.695626 5.314250 21 N 4.716980 3.636906 4.571270 5.647859 6.097403 22 C 7.408865 6.078903 5.652111 6.338126 6.024275 23 H 3.712171 2.989743 2.640742 4.023089 4.811376 24 H 3.870867 3.409570 5.262037 6.486637 7.087579 25 H 3.396838 3.880948 6.239650 7.428049 8.358849 26 H 2.145337 3.390563 6.909249 8.155894 9.272325 27 H 1.083176 2.141601 6.725307 8.040652 9.074857 28 H 2.159759 1.082457 5.802982 7.152238 7.891939 29 H 5.389354 5.044914 1.084429 2.149820 3.388652 30 H 7.857380 7.499166 2.145152 1.083387 2.149787 31 H 9.463931 8.806094 3.383895 2.145877 1.084192 32 H 9.214049 8.260582 3.867026 3.395637 2.150970 33 H 7.217927 6.113915 3.393630 3.871122 3.394461 34 H 6.366586 5.381149 8.100722 9.137980 9.450631 35 H 6.156802 5.075839 8.499364 9.641059 9.910826 36 H 4.824086 3.939590 7.738649 8.939454 9.437088 37 H 7.144375 5.896220 4.741992 5.365693 5.100863 38 H 7.370710 6.022867 5.567204 6.279556 5.907022 39 H 8.483372 7.154793 6.431039 6.951150 6.467080 16 17 18 19 20 16 C 0.000000 17 C 1.383567 0.000000 18 C 8.448766 7.265991 0.000000 19 O 6.054067 4.998303 3.187654 0.000000 20 C 5.049050 4.081438 4.328930 3.900881 0.000000 21 N 5.602290 4.520108 3.223980 2.932565 1.168778 22 C 4.911002 3.988036 4.525286 1.395038 4.044920 23 H 4.581151 3.437878 5.897708 5.224997 2.761033 24 H 6.650568 5.466988 7.086012 6.729343 5.580055 25 H 8.281725 7.239667 8.321233 8.635426 6.624151 26 H 9.318637 8.255195 7.724341 8.834354 6.341718 27 H 8.983168 7.833747 5.591865 7.240232 4.883434 28 H 7.480458 6.208594 3.494620 4.794683 3.299427 29 H 3.867706 3.398958 7.632178 6.679797 3.516496 30 H 3.396692 3.871380 9.575549 8.100486 5.320436 31 H 2.148687 3.384957 10.139447 7.951151 6.277822 32 H 1.083482 2.140803 8.963126 6.302345 5.871395 33 H 2.153903 1.083259 6.855249 4.340612 4.311713 34 H 8.779458 7.697957 1.095239 3.480386 4.595252 35 H 9.093387 7.876329 1.094309 3.483464 5.291612 36 H 8.836544 7.624173 1.095748 4.084584 4.352212 37 H 4.107148 3.252536 4.832266 2.080925 3.315671 38 H 4.679676 3.669777 5.058682 2.071314 4.489152 39 H 5.316401 4.615966 5.167425 2.045990 4.939261 21 22 23 24 25 21 N 0.000000 22 C 3.395049 0.000000 23 H 3.333494 5.093003 0.000000 24 H 5.704144 6.752036 3.138965 0.000000 25 H 6.957694 8.798235 4.288337 2.476321 0.000000 26 H 6.669506 9.272650 4.857264 4.285403 2.476038 27 H 4.976772 7.930455 4.502844 4.954030 4.291207 28 H 2.953079 5.555674 3.405702 4.296142 4.963296 29 H 4.557476 6.241815 2.380610 5.048987 5.627577 30 H 6.364916 7.331298 4.701847 7.148639 7.782379 31 H 7.071819 6.851673 5.875554 8.099587 9.310249 32 H 6.297379 5.027068 5.536812 7.411549 9.186525 33 H 4.470908 3.256430 3.763793 5.400062 7.434635 34 H 3.533357 4.784292 6.560527 8.045250 9.228808 35 H 4.161302 4.867165 6.600238 7.394452 8.732982 36 H 3.396411 5.347702 5.763021 6.842775 7.780364 37 H 2.930367 1.100993 4.526520 6.623454 8.524787 38 H 3.925144 1.100526 4.908959 6.158806 8.368041 39 H 4.304564 1.096198 6.130856 7.795174 9.879815 26 27 28 29 30 26 H 0.000000 27 H 2.472747 0.000000 28 H 4.293774 2.484840 0.000000 29 H 6.057676 5.955034 5.385363 0.000000 30 H 8.377005 8.376446 7.763003 2.477835 0.000000 31 H 10.237485 10.086104 8.952679 4.284055 2.473636 32 H 10.310091 9.935962 8.297618 4.951120 4.290238 33 H 8.522340 7.995536 6.128618 4.282748 4.954452 34 H 8.501303 6.256014 4.315305 8.058468 9.851180 35 H 8.251137 6.210442 4.124632 8.484466 10.445801 36 H 6.931587 4.695220 2.887946 7.526195 9.619709 37 H 8.939316 7.645727 5.421967 5.353440 6.325454 38 H 9.117642 8.019249 5.660605 6.209151 7.327423 39 H 10.363171 8.972473 6.588869 7.098749 7.933598 31 32 33 34 35 31 H 0.000000 32 H 2.475124 0.000000 33 H 4.290578 2.484533 0.000000 34 H 10.371433 9.258904 7.332243 0.000000 35 H 10.893336 9.537976 7.344316 1.761114 0.000000 36 H 10.438565 9.453763 7.317613 1.761129 1.764016 37 H 5.930573 4.344207 2.763822 5.028364 5.381079 38 H 6.759627 4.751298 2.742595 5.502759 5.283409 39 H 7.176240 5.230822 3.869348 5.262331 5.425200 36 37 38 39 36 H 0.000000 37 H 5.526754 0.000000 38 H 5.812810 1.773106 0.000000 39 H 6.089670 1.775262 1.772876 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2790770 0.2154690 0.1454848 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2043.1301981223 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2043.0993278767 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46374652 A.U. after 7 cycles Convg = 0.7291D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12935517D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000140193 0.000021742 0.000181425 2 16 0.000749215 -0.000120212 -0.000787194 3 7 0.000069495 0.000426446 -0.000881408 4 6 -0.000196191 0.000067434 -0.001249097 5 6 -0.000144821 -0.000186648 -0.001348600 6 13 -0.001041949 -0.000990050 0.000148044 7 8 -0.000062031 0.000237132 -0.000760543 8 6 0.000291846 0.000039100 -0.000000649 9 6 0.000357371 0.000072102 -0.000000532 10 6 0.000071761 0.000091547 0.000165263 11 6 -0.000404077 0.000050927 0.000387389 12 6 -0.000541350 0.000015391 0.000424914 13 6 0.000304557 -0.000202991 -0.001111400 14 6 0.000451754 0.000154869 -0.000004505 15 6 0.000114654 0.000463450 0.000765021 16 6 -0.000384895 0.000158721 0.000147004 17 6 -0.000547198 -0.000190350 -0.000977113 18 6 -0.000162951 -0.000199424 -0.000781920 19 8 0.000027597 -0.000215406 -0.000406755 20 6 0.001250566 0.000856427 0.006166691 21 7 0.000144990 -0.000801234 0.000009680 22 6 -0.000151259 0.000116265 0.000092756 23 1 -0.000002550 0.000038319 -0.000037251 24 1 0.000046221 0.000003585 -0.000014526 25 1 0.000051500 0.000008748 -0.000012505 26 1 0.000013662 0.000010488 0.000009749 27 1 -0.000052544 0.000004399 0.000039763 28 1 -0.000064887 -0.000006047 0.000047185 29 1 0.000038067 -0.000027929 -0.000116072 30 1 0.000061490 0.000020806 0.000023963 31 1 0.000025834 0.000070887 0.000126153 32 1 -0.000043176 0.000019263 0.000048443 33 1 -0.000068553 -0.000021491 -0.000089110 34 1 0.000034360 0.000004134 -0.000061032 35 1 -0.000073903 -0.000032593 -0.000104251 36 1 0.000024204 0.000000274 -0.000080047 37 1 0.000004828 -0.000023124 -0.000009431 38 1 -0.000039111 0.000054148 -0.000015069 39 1 -0.000012333 0.000010899 0.000065568 ------------------------------------------------------------------- Cartesian Forces: Max 0.006166691 RMS 0.000688144 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000004745 Magnitude of corrector gradient = 0.0073861289 Magnitude of analytic gradient = 0.0074434140 Magnitude of difference = 0.0005309277 Angle between gradients (degrees)= 4.0796 Pt 69 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17236 NET REACTION COORDINATE UP TO THIS POINT = 4.82682 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.869141 -1.403675 -0.611673 2 16 0 1.156365 -0.018277 -1.505394 3 7 0 -0.495351 -0.027382 -1.157746 4 6 0 -1.001146 -0.809848 -0.278655 5 6 0 -2.435224 -0.812647 -0.008813 6 13 0 1.269338 2.566105 0.443439 7 8 0 1.739866 1.214947 -0.814108 8 6 0 1.714921 -2.659579 -1.191576 9 6 0 2.252640 -3.765922 -0.550872 10 6 0 2.949066 -3.602524 0.642463 11 6 0 3.105475 -2.339382 1.200659 12 6 0 2.558895 -1.224089 0.577260 13 6 0 -2.948011 -1.694816 0.943950 14 6 0 -4.316552 -1.762605 1.159750 15 6 0 -5.171423 -0.944223 0.430590 16 6 0 -4.660408 -0.039998 -0.497356 17 6 0 -3.296124 0.029688 -0.716597 18 6 0 2.943252 3.244447 1.166844 19 8 0 0.153783 3.627265 -0.324947 20 6 0 -0.345074 0.584377 2.081126 21 7 0 0.312649 1.434373 1.619279 22 6 0 -1.163912 3.401675 -0.723567 23 1 0 -0.398840 -1.530077 0.280810 24 1 0 1.182392 -2.772617 -2.130614 25 1 0 2.137071 -4.750712 -0.987118 26 1 0 3.377138 -4.466520 1.137123 27 1 0 3.648969 -2.218092 2.129717 28 1 0 2.664428 -0.234488 1.002963 29 1 0 -2.270769 -2.315652 1.520048 30 1 0 -4.716112 -2.450232 1.895439 31 1 0 -6.241856 -1.003897 0.591931 32 1 0 -5.330232 0.606200 -1.052019 33 1 0 -2.878437 0.722911 -1.436613 34 1 0 2.752247 3.970388 1.964405 35 1 0 3.553039 3.749624 0.411575 36 1 0 3.556342 2.446487 1.600499 37 1 0 -1.722042 2.786383 -0.001003 38 1 0 -1.211653 2.888520 -1.695968 39 1 0 -1.690460 4.357576 -0.826714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796139 0.000000 3 N 2.789839 1.687930 0.000000 4 C 2.949929 2.605058 1.280969 0.000000 5 C 4.386378 3.971183 2.387425 1.459247 0.000000 6 Al 4.151167 3.238788 3.521945 4.132019 5.034310 7 O 2.629615 1.529441 2.580245 3.449587 4.710734 8 C 1.391892 2.717893 3.437282 3.410564 4.694016 9 C 2.393946 4.019673 4.679362 4.404498 5.567021 10 C 2.752096 4.546855 5.280758 4.924599 6.099029 11 C 2.385082 4.063161 4.886037 4.625168 5.873081 12 C 1.386209 2.785412 3.710899 3.684845 5.045195 13 C 5.070472 5.065173 3.634970 2.463375 1.396040 14 C 6.444344 6.332337 4.794097 3.737468 2.409845 15 C 7.132107 6.681789 5.022853 4.232291 2.774377 16 C 6.671409 5.903513 4.217105 3.745757 2.405641 17 C 5.361483 4.522075 2.835877 2.482647 1.397010 18 C 5.091354 4.580304 5.285128 5.838241 6.838873 19 O 5.323065 3.960884 3.804126 4.585191 5.149341 20 C 4.013262 3.934544 3.299564 2.818308 3.269288 21 N 3.931200 3.547624 3.240596 3.219432 3.905200 22 C 5.683602 4.206069 3.520500 4.238085 4.459554 23 H 2.440542 2.809756 2.082510 1.092934 2.178405 24 H 2.157037 2.824530 3.361192 3.471319 4.629327 25 H 3.378668 4.860693 5.410046 5.087311 6.113208 26 H 3.835800 5.630417 6.322067 5.877504 6.960424 27 H 3.368425 4.926083 5.725558 5.422821 6.600454 28 H 2.146283 2.934767 3.833505 3.925560 5.231100 29 H 4.744976 5.116296 3.944473 2.667344 2.150229 30 H 7.123655 7.208749 5.745169 4.606356 3.392685 31 H 8.209553 7.752670 6.085825 5.316071 3.858486 32 H 7.487622 6.532340 4.877365 4.619986 3.388581 33 H 5.267105 4.102892 2.513923 2.685970 2.143127 34 H 6.024667 5.522300 6.023030 6.478421 7.326724 35 H 5.517159 4.859619 5.754824 6.481189 7.539916 36 H 4.750169 4.634816 5.490369 5.908099 7.007903 37 H 5.552126 4.291217 3.280259 3.678268 3.669020 38 H 5.393508 3.754104 3.050452 3.966234 4.247618 39 H 6.775620 5.264324 4.556943 5.241927 5.287235 6 7 8 9 10 6 Al 0.000000 7 O 1.904849 0.000000 8 C 5.493595 3.892949 0.000000 9 C 6.484605 5.014109 1.386953 0.000000 10 C 6.396334 5.176079 2.403323 1.391315 0.000000 11 C 5.292314 4.307833 2.785489 2.414581 1.389810 12 C 4.005800 2.924997 2.429343 2.797748 2.411108 13 C 6.015978 5.790827 5.218638 5.794027 6.205302 14 C 7.103028 7.031510 6.535439 7.077696 7.512795 15 C 7.335255 7.346917 7.279807 8.002622 8.547151 16 C 6.545133 6.529834 6.927407 7.853382 8.479085 17 C 5.350003 5.174508 5.706867 6.724797 7.351354 18 C 1.945623 3.080776 6.475219 7.250709 6.867025 19 O 1.720739 2.928176 6.535487 7.688658 7.811488 20 C 3.035719 3.623117 5.047515 5.709697 5.518266 21 N 1.891738 2.829571 5.160205 5.959546 5.768466 22 C 2.825029 3.636194 6.726478 7.942110 8.236592 23 H 4.425830 3.648022 2.812771 3.566657 3.954024 24 H 5.927501 4.236110 1.085430 2.151202 3.391141 25 H 7.505683 5.981370 2.143094 1.083272 2.152489 26 H 7.374404 6.226317 3.383909 2.145847 1.083708 27 H 5.603099 4.908822 3.868648 3.395743 2.149056 28 H 3.178469 2.501484 3.405676 3.880077 3.399213 29 H 6.125602 5.830833 4.832899 5.182010 5.447282 30 H 7.943397 7.902837 7.136643 7.501932 7.851923 31 H 8.317752 8.402862 8.320606 9.005067 9.551360 32 H 7.044995 7.100244 7.766529 8.767357 9.440944 33 H 4.912840 4.685972 5.709660 6.874745 7.549288 34 H 2.546442 4.041969 7.415708 8.150259 7.689946 35 H 2.572357 3.348804 6.857598 7.687703 7.380527 36 H 2.565829 3.262913 6.103967 6.702393 6.154442 37 H 3.032228 3.887848 6.548945 7.683304 7.940494 38 H 3.291858 3.505708 6.292905 7.589082 8.056891 39 H 3.685521 4.652248 7.808342 9.034121 9.329892 11 12 13 14 15 11 C 0.000000 12 C 1.389696 0.000000 13 C 6.093116 5.539140 0.000000 14 C 7.444516 6.921060 1.387107 0.000000 15 C 8.428909 7.736773 2.402183 1.390046 0.000000 16 C 8.275226 7.394269 2.783539 2.414874 1.392782 17 C 7.090051 6.125951 2.419197 2.788238 2.404431 18 C 5.586288 4.523622 7.691098 8.819035 9.161603 19 O 6.829410 5.489460 6.289337 7.158136 7.058834 20 C 4.607590 3.737004 3.641864 4.704242 5.324896 21 N 4.713422 3.633021 4.569442 5.644584 6.094730 22 C 7.408782 6.078581 5.651357 6.336861 6.023209 23 H 3.712320 2.988262 2.639161 4.021824 4.810738 24 H 3.870829 3.409587 5.260688 6.487296 7.090399 25 H 3.396864 3.881016 6.239038 7.428800 8.361420 26 H 2.145356 3.390624 6.908486 8.155031 9.272737 27 H 1.083165 2.141594 6.723096 8.037277 9.072435 28 H 2.159673 1.082437 5.799614 7.147993 7.888719 29 H 5.385775 5.040438 1.084428 2.149628 3.388440 30 H 7.853167 7.494448 2.145266 1.083382 2.149687 31 H 9.461853 8.803518 3.383888 2.145893 1.084168 32 H 9.214780 8.260923 3.866981 3.395690 2.151084 33 H 7.220806 6.116460 3.393718 3.871313 3.394638 34 H 6.365633 5.379977 8.101161 9.136881 9.449367 35 H 6.156214 5.074800 8.496411 9.637162 9.907007 36 H 4.823660 3.938914 7.738737 8.938298 9.436073 37 H 7.142995 5.894463 4.740999 5.363965 5.099207 38 H 7.372856 6.024795 5.566962 6.279211 5.906940 39 H 8.482952 7.154240 6.430252 6.949750 6.465832 16 17 18 19 20 16 C 0.000000 17 C 1.383545 0.000000 18 C 8.448242 7.267175 0.000000 19 O 6.054335 4.999780 3.186397 0.000000 20 C 5.065621 4.104099 4.327236 3.911165 0.000000 21 N 5.602251 4.522466 3.225080 2.934967 1.169784 22 C 4.911392 3.989570 4.524066 1.395030 4.058813 23 H 4.581140 3.438305 5.894973 5.222117 2.777579 24 H 6.653800 5.468955 7.083708 6.728816 5.598332 25 H 8.284710 7.241893 8.319378 8.634952 6.636139 26 H 9.320288 8.257396 7.723222 8.833856 6.344885 27 H 8.982837 7.835071 5.591467 7.239468 4.879403 28 H 7.479439 6.209255 3.493936 4.793727 3.300012 29 H 3.867673 3.399199 7.630562 6.678377 3.526086 30 H 3.396734 3.871577 9.572151 8.098269 5.324407 31 H 2.148633 3.384950 10.136328 7.949372 6.285885 32 H 1.083461 2.140671 8.962937 6.303165 5.888028 33 H 2.153986 1.083255 6.857710 4.343434 4.337234 34 H 8.780144 7.700629 1.095252 3.480070 4.590435 35 H 9.091100 7.875387 1.094292 3.480284 5.291642 36 H 8.837340 7.626672 1.095754 4.083991 4.349655 37 H 4.107163 3.254101 4.831010 2.081043 3.328683 38 H 4.680470 3.671117 5.058222 2.071197 4.508488 39 H 5.316741 4.617455 5.165715 2.046058 4.950013 21 22 23 24 25 21 N 0.000000 22 C 3.396975 0.000000 23 H 3.329516 5.090804 0.000000 24 H 5.702361 6.753282 3.139931 0.000000 25 H 6.955365 8.799282 4.290802 2.476258 0.000000 26 H 6.666641 9.273177 4.859422 4.285361 2.476072 27 H 4.973136 7.930122 4.502952 4.953980 4.291231 28 H 2.948866 5.555068 3.403478 4.296258 4.963347 29 H 4.554842 6.240735 2.378436 5.045838 5.625341 30 H 6.360413 7.329539 4.700272 7.148803 7.782510 31 H 7.068390 6.850190 5.874904 8.103091 9.313347 32 H 6.297922 5.028000 5.537034 7.415797 9.190285 33 H 4.475230 3.259418 3.764824 5.402841 7.437602 34 H 3.535835 4.783821 6.558884 8.043740 9.227542 35 H 4.161618 4.864077 6.596187 7.390692 8.730236 36 H 3.397980 5.347379 5.761779 6.840752 7.778802 37 H 2.931419 1.100996 4.523506 6.623705 8.524845 38 H 3.927964 1.100532 4.908392 6.161887 8.371039 39 H 4.305862 1.096193 6.128568 7.796993 9.881125 26 27 28 29 30 26 H 0.000000 27 H 2.472765 0.000000 28 H 4.293722 2.484669 0.000000 29 H 6.055718 5.951850 5.380966 0.000000 30 H 8.375032 8.371580 7.757475 2.477646 0.000000 31 H 10.237775 10.083029 8.948901 4.283881 2.473644 32 H 10.312280 9.936102 8.297247 4.951067 4.290272 33 H 8.525640 7.998452 6.131190 4.282986 4.954640 34 H 8.500371 6.255296 4.314286 8.058688 9.849138 35 H 8.249993 6.210866 4.124624 8.481334 10.441213 36 H 6.930837 4.695418 2.887938 7.525933 9.617606 37 H 8.938768 7.644115 5.419846 5.352145 6.323218 38 H 9.120308 8.021160 5.662280 6.208695 7.326780 39 H 10.363488 8.971588 6.587854 7.097607 7.931642 31 32 33 34 35 31 H 0.000000 32 H 2.475084 0.000000 33 H 4.290623 2.484519 0.000000 34 H 10.369237 9.259755 7.336050 0.000000 35 H 10.888914 9.536023 7.344431 1.761047 0.000000 36 H 10.436811 9.454824 7.321279 1.761042 1.764006 37 H 5.928449 4.344752 2.766973 5.028316 5.378154 38 H 6.759314 4.752510 2.745049 5.502843 5.280675 39 H 7.174479 5.231781 3.872216 5.260980 5.421922 36 37 38 39 36 H 0.000000 37 H 5.526452 0.000000 38 H 5.813420 1.773086 0.000000 39 H 6.088723 1.775231 1.772846 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2789423 0.2153656 0.1455136 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2042.7006118581 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2042.6697534749 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46409269 A.U. after 10 cycles Convg = 0.7875D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13080414D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131410 0.000027730 0.000165035 2 16 0.000670759 -0.000103606 -0.000763929 3 7 0.000078392 0.000349538 -0.000926135 4 6 -0.000094464 0.000220203 -0.000912248 5 6 -0.000149099 -0.000147792 -0.001207725 6 13 -0.000965992 -0.001014651 0.000044161 7 8 -0.000013347 0.000209671 -0.000703654 8 6 0.000278208 0.000046422 0.000000646 9 6 0.000341112 0.000080304 0.000003146 10 6 0.000046025 0.000097150 0.000171677 11 6 -0.000402678 0.000057961 0.000376354 12 6 -0.000506918 0.000019773 0.000387335 13 6 0.000275626 -0.000126143 -0.000984096 14 6 0.000423912 0.000161499 -0.000023235 15 6 0.000138911 0.000412095 0.000639164 16 6 -0.000319234 0.000143862 0.000119891 17 6 -0.000474480 -0.000154018 -0.000862330 18 6 -0.000202298 -0.000223049 -0.000668500 19 8 -0.000043838 -0.000264356 -0.000308372 20 6 0.002276316 0.002131932 0.004775694 21 7 -0.000962142 -0.002177744 0.000887202 22 6 -0.000166895 0.000103328 0.000056908 23 1 -0.000021353 0.000031229 -0.000099334 24 1 0.000055522 0.000003901 -0.000017086 25 1 0.000062700 0.000009047 -0.000013741 26 1 0.000017070 0.000013022 0.000013553 27 1 -0.000061221 0.000006074 0.000049672 28 1 -0.000071117 -0.000003083 0.000056713 29 1 0.000055232 -0.000040051 -0.000141937 30 1 0.000077580 0.000025466 0.000031076 31 1 0.000013981 0.000078982 0.000153588 32 1 -0.000060499 0.000028883 0.000057581 33 1 -0.000084989 -0.000021992 -0.000117122 34 1 0.000030878 0.000002288 -0.000069818 35 1 -0.000073791 -0.000031284 -0.000128545 36 1 0.000022881 -0.000003519 -0.000091563 37 1 0.000003478 -0.000019947 -0.000001819 38 1 -0.000047228 0.000052488 -0.000014771 39 1 -0.000015588 0.000018389 0.000066566 ------------------------------------------------------------------- Cartesian Forces: Max 0.004775694 RMS 0.000659144 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.869129 -1.403658 -0.611643 2 16 0 1.156360 -0.018275 -1.505427 3 7 0 -0.495310 -0.027361 -1.157932 4 6 0 -1.001089 -0.809590 -0.278561 5 6 0 -2.435241 -0.812547 -0.008942 6 13 0 1.269256 2.565929 0.443461 7 8 0 1.739907 1.214947 -0.814085 8 6 0 1.715023 -2.659561 -1.191575 9 6 0 2.252756 -3.765893 -0.550856 10 6 0 2.949071 -3.602489 0.642540 11 6 0 3.105335 -2.339358 1.200792 12 6 0 2.558755 -1.224081 0.577370 13 6 0 -2.947933 -1.694797 0.943748 14 6 0 -4.316420 -1.762576 1.159751 15 6 0 -5.171367 -0.944119 0.430775 16 6 0 -4.660472 -0.039990 -0.497317 17 6 0 -3.296212 0.029682 -0.716770 18 6 0 2.943187 3.244362 1.166614 19 8 0 0.153713 3.627126 -0.324885 20 6 0 -0.344712 0.584544 2.080442 21 7 0 0.312576 1.434213 1.620070 22 6 0 -1.164008 3.401709 -0.723519 23 1 0 -0.398886 -1.530334 0.280152 24 1 0 1.182834 -2.772591 -2.130800 25 1 0 2.137564 -4.750661 -0.987250 26 1 0 3.377254 -4.466428 1.137211 27 1 0 3.648443 -2.218070 2.130089 28 1 0 2.663829 -0.234562 1.003410 29 1 0 -2.270420 -2.316091 1.519039 30 1 0 -4.715653 -2.450057 1.895740 31 1 0 -6.241724 -1.003139 0.593161 32 1 0 -5.330544 0.606393 -1.051526 33 1 0 -2.878999 0.722598 -1.437398 34 1 0 2.752768 3.970600 1.963981 35 1 0 3.552239 3.749268 0.410457 36 1 0 3.556722 2.446474 1.599722 37 1 0 -1.721948 2.785996 -0.001150 38 1 0 -1.211974 2.889138 -1.696211 39 1 0 -1.690641 4.357670 -0.825919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796156 0.000000 3 N 2.789839 1.687854 0.000000 4 C 2.949918 2.604989 1.281011 0.000000 5 C 4.386373 3.971138 2.387473 1.459279 0.000000 6 Al 4.150990 3.238676 3.521833 4.131575 5.034091 7 O 2.629596 1.529483 2.580263 3.449434 4.710717 8 C 1.391891 2.717903 3.437322 3.410756 4.694121 9 C 2.393955 4.019693 4.679427 4.404700 5.567157 10 C 2.752110 4.546885 5.280815 4.924681 6.099101 11 C 2.385091 4.063194 4.886057 4.625083 5.873040 12 C 1.386212 2.785448 3.710893 3.684686 5.045108 13 C 5.070315 5.065018 3.634936 2.463297 1.396007 14 C 6.444197 6.332225 4.794111 3.737424 2.409819 15 C 7.132068 6.681781 5.022942 4.232313 2.774355 16 C 6.671458 5.903583 4.217244 3.745827 2.405620 17 C 5.361554 4.522132 2.836006 2.482739 1.397011 18 C 5.091158 4.580105 5.284974 5.837840 6.838709 19 O 5.322938 3.960799 3.804007 4.584775 5.149097 20 C 4.012650 3.933835 3.299117 2.817682 3.269205 21 N 3.931528 3.548299 3.241323 3.219498 3.905396 22 C 5.683660 4.206160 3.520567 4.237873 4.459441 23 H 2.440336 2.809521 2.082382 1.092832 2.178425 24 H 2.157039 2.824544 3.361388 3.471842 4.629743 25 H 3.378693 4.860734 5.410242 5.087772 6.113622 26 H 3.835817 5.630451 6.322164 5.877650 6.960576 27 H 3.368430 4.926110 5.725468 5.422506 6.600164 28 H 2.146329 2.934877 3.833340 3.925013 5.230625 29 H 4.744281 5.115679 3.944043 2.666854 2.150009 30 H 7.123292 7.208470 5.745056 4.606159 3.392570 31 H 8.209622 7.752785 6.086028 5.316165 3.858518 32 H 7.487930 6.532700 4.877751 4.620245 3.388680 33 H 5.267595 4.103370 2.514461 2.686457 2.143380 34 H 6.024724 5.522358 6.023292 6.478476 7.327098 35 H 5.516357 4.858521 5.753732 6.480026 7.538964 36 H 4.749908 4.634509 5.490308 5.907922 7.008042 37 H 5.551733 4.290856 3.279902 3.677612 3.668564 38 H 5.394217 3.754791 3.051117 3.966710 4.248027 39 H 6.775749 5.264603 4.557142 5.241723 5.287062 6 7 8 9 10 6 Al 0.000000 7 O 1.904754 0.000000 8 C 5.493432 3.892933 0.000000 9 C 6.484436 5.014087 1.386957 0.000000 10 C 6.396155 5.176053 2.403324 1.391313 0.000000 11 C 5.292125 4.307807 2.785483 2.414573 1.389807 12 C 4.005611 2.924982 2.429331 2.797738 2.411103 13 C 6.015709 5.790720 5.218576 5.794001 6.205214 14 C 7.102732 7.031413 6.535413 7.077678 7.512666 15 C 7.335000 7.346901 7.279913 8.002725 8.547122 16 C 6.545040 6.529936 6.927560 7.853531 8.479141 17 C 5.349970 5.174632 5.707009 6.724951 7.351459 18 C 1.945577 3.080516 6.475010 7.250523 6.866882 19 O 1.720734 2.928128 6.535386 7.688548 7.811355 20 C 3.034878 3.622338 5.047061 5.709367 5.517954 21 N 1.892202 2.830276 5.160541 5.959725 5.768452 22 C 2.825091 3.636324 6.726581 7.942204 8.236646 23 H 4.425917 3.648063 2.812427 3.566441 3.953981 24 H 5.927401 4.236098 1.085424 2.151187 3.391127 25 H 7.505557 5.981354 2.143126 1.083271 2.152454 26 H 7.374212 6.226274 3.383937 2.145884 1.083712 27 H 5.602848 4.908796 3.868654 3.395757 2.149079 28 H 3.178228 2.501599 3.405703 3.880080 3.399195 29 H 6.125381 5.830473 4.832097 5.181265 5.446665 30 H 7.942819 7.902511 7.136457 7.501732 7.851536 31 H 8.317179 8.402778 8.320988 9.005430 9.551428 32 H 7.045007 7.100563 7.766987 8.767782 9.441217 33 H 4.913606 4.686707 5.710032 6.875130 7.549763 34 H 2.546742 4.041925 7.415759 8.150322 7.690021 35 H 2.571652 3.347661 6.856745 7.687030 7.380109 36 H 2.565875 3.262505 6.103670 6.702150 6.154299 37 H 3.032063 3.887609 6.548585 7.682948 7.940120 38 H 3.292287 3.506374 6.293649 7.589837 8.057622 39 H 3.685464 4.652473 7.808571 9.034285 9.329922 11 12 13 14 15 11 C 0.000000 12 C 1.389693 0.000000 13 C 6.092913 5.538900 0.000000 14 C 7.444246 6.920778 1.387085 0.000000 15 C 8.428726 7.736579 2.402148 1.390041 0.000000 16 C 8.275169 7.394205 2.783494 2.414860 1.392773 17 C 7.090077 6.125957 2.419183 2.788251 2.404445 18 C 5.586179 4.523493 7.690921 8.818808 9.161377 19 O 6.829252 5.489307 6.289078 7.157871 7.058596 20 C 4.607148 3.736371 3.642009 4.704371 5.324923 21 N 4.713293 3.633052 4.569358 5.644374 6.094631 22 C 7.408786 6.078586 5.651242 6.336738 6.023085 23 H 3.712366 2.988272 2.639138 4.021778 4.810708 24 H 3.870815 3.409579 5.260963 6.487654 7.090899 25 H 3.396835 3.881005 6.239338 7.429143 8.361880 26 H 2.145323 3.390601 6.908500 8.154995 9.272791 27 H 1.083176 2.141582 6.722604 8.036671 9.071917 28 H 2.159642 1.082450 5.798941 7.147247 7.888072 29 H 5.385217 5.039856 1.084432 2.149787 3.388528 30 H 7.852584 7.493873 2.145121 1.083374 2.149802 31 H 9.461617 8.803265 3.383837 2.145825 1.084212 32 H 9.214903 8.261052 3.866966 3.395616 2.150963 33 H 7.221349 6.117027 3.393877 3.871363 3.394550 34 H 6.365715 5.380060 8.101580 9.137260 9.449715 35 H 6.155950 5.074355 8.495557 9.636268 9.906039 36 H 4.823596 3.938797 7.738925 8.938458 9.436212 37 H 7.142589 5.894050 4.740609 5.363625 5.098902 38 H 7.373530 6.025457 5.567350 6.279534 5.907176 39 H 8.482872 7.154197 6.429997 6.949461 6.465578 16 17 18 19 20 16 C 0.000000 17 C 1.383554 0.000000 18 C 8.448153 7.267146 0.000000 19 O 6.054243 4.999716 3.186258 0.000000 20 C 5.065636 4.104097 4.326661 3.910412 0.000000 21 N 5.602483 4.522928 3.225272 2.935465 1.168720 22 C 4.911388 3.989600 4.523982 1.395031 4.058307 23 H 4.581125 3.438314 5.895168 5.222148 2.777893 24 H 6.654292 5.469376 7.083468 6.728803 5.598063 25 H 8.285152 7.242290 8.319168 8.634911 6.636026 26 H 9.320412 8.257567 7.723055 8.833717 6.344686 27 H 8.982504 7.834873 5.591408 7.239223 4.878771 28 H 7.478999 6.208939 3.493937 4.793504 3.298826 29 H 3.867645 3.399080 7.630501 6.678196 3.526642 30 H 3.396791 3.871580 9.571619 8.097781 5.324288 31 H 2.148756 3.385067 10.135714 7.948822 6.285498 32 H 1.083492 2.140833 8.962905 6.303167 5.887973 33 H 2.153820 1.083284 6.858428 4.344113 4.337841 34 H 8.780601 7.701131 1.095205 3.480225 4.590569 35 H 9.090169 7.874468 1.094371 3.479314 5.290610 36 H 8.837554 7.626908 1.095734 4.083934 4.349605 37 H 4.106982 3.253872 4.830866 2.080964 3.328091 38 H 4.680735 3.671490 5.058391 2.071295 4.508480 39 H 5.316700 4.617494 5.165463 2.046063 4.949236 21 22 23 24 25 21 N 0.000000 22 C 3.397610 0.000000 23 H 3.330180 5.090955 0.000000 24 H 5.702944 6.753524 3.139703 0.000000 25 H 6.955671 8.799492 4.290733 2.476282 0.000000 26 H 6.666556 9.273239 4.859468 4.285378 2.476077 27 H 4.972655 7.929986 4.502902 4.953979 4.291221 28 H 2.948469 5.554915 3.403285 4.296302 4.963349 29 H 4.554872 6.240710 2.378002 5.045263 5.624850 30 H 6.359768 7.329248 4.700053 7.149071 7.782737 31 H 7.067819 6.849783 5.874918 8.104011 9.314187 32 H 6.298216 5.028062 5.537167 7.416634 9.191017 33 H 4.476680 3.260132 3.765189 5.403299 7.438084 34 H 3.536392 4.784081 6.559610 8.043790 9.227601 35 H 4.161497 4.863094 6.595648 7.389635 8.729472 36 H 3.398466 5.347449 5.762214 6.840379 7.778508 37 H 2.931716 1.101008 4.523310 6.623523 8.524636 38 H 3.929221 1.100527 4.909059 6.162722 8.371890 39 H 4.306082 1.096216 6.128672 7.797448 9.881441 26 27 28 29 30 26 H 0.000000 27 H 2.472745 0.000000 28 H 4.293666 2.484588 0.000000 29 H 6.055243 5.951128 5.380097 0.000000 30 H 8.374740 8.370594 7.756380 2.477704 0.000000 31 H 10.237925 10.082342 8.948066 4.283964 2.473697 32 H 10.312606 9.935919 8.296985 4.951069 4.290263 33 H 8.526155 7.998875 6.131610 4.283050 4.954680 34 H 8.500411 6.255355 4.314394 8.059335 9.849204 35 H 8.249634 6.210919 4.124533 8.480619 10.440103 36 H 6.930681 4.695495 2.888045 7.526228 9.617476 37 H 8.938422 7.643557 5.419221 5.351924 6.322714 38 H 9.121055 8.021708 5.662799 6.209070 7.326997 39 H 10.363501 8.971297 6.587598 7.097469 7.931159 31 32 33 34 35 31 H 0.000000 32 H 2.475042 0.000000 33 H 4.290600 2.484446 0.000000 34 H 10.369094 9.260190 7.337282 0.000000 35 H 10.887629 9.535141 7.344122 1.761130 0.000000 36 H 10.436596 9.455079 7.322183 1.761246 1.763986 37 H 5.927825 4.344643 2.767524 5.028729 5.377208 38 H 6.759395 4.752806 2.745879 5.503249 5.279735 39 H 7.173870 5.231814 3.872965 5.260917 5.420938 36 37 38 39 36 H 0.000000 37 H 5.526521 0.000000 38 H 5.813741 1.773117 0.000000 39 H 6.088614 1.775214 1.772884 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2789518 0.2153682 0.1455179 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2042.7278211876 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2042.6969624038 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46409403 A.U. after 8 cycles Convg = 0.5354D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13048500D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131862 0.000027547 0.000164780 2 16 0.000698155 -0.000112449 -0.000778112 3 7 0.000066688 0.000385926 -0.000858661 4 6 -0.000158923 0.000177244 -0.001080260 5 6 -0.000113259 -0.000109959 -0.001223163 6 13 -0.001009984 -0.001043766 0.000130323 7 8 -0.000038531 0.000200838 -0.000683779 8 6 0.000299706 0.000044504 -0.000011077 9 6 0.000364428 0.000079130 -0.000002486 10 6 0.000057434 0.000100575 0.000175325 11 6 -0.000421082 0.000060990 0.000393461 12 6 -0.000535564 0.000026196 0.000410871 13 6 0.000308440 -0.000159497 -0.001030882 14 6 0.000451070 0.000151680 0.000000437 15 6 0.000117196 0.000440884 0.000733676 16 6 -0.000357532 0.000153430 0.000140806 17 6 -0.000509806 -0.000149738 -0.000914626 18 6 -0.000172859 -0.000213933 -0.000770897 19 8 -0.000040235 -0.000279623 -0.000316684 20 6 0.000966694 0.000432902 0.005706641 21 7 0.000387564 -0.000433468 -0.000150858 22 6 -0.000189811 0.000115443 0.000094799 23 1 0.000007737 0.000027708 -0.000015268 24 1 0.000043026 0.000004037 -0.000014467 25 1 0.000048032 0.000009516 -0.000012349 26 1 0.000009008 0.000010230 0.000009831 27 1 -0.000052215 0.000004296 0.000035428 28 1 -0.000055627 -0.000008537 0.000038049 29 1 0.000027693 -0.000018297 -0.000092791 30 1 0.000050656 0.000017832 0.000018331 31 1 0.000037242 0.000062645 0.000101641 32 1 -0.000027495 0.000012313 0.000041042 33 1 -0.000054141 -0.000020831 -0.000065992 34 1 0.000030526 0.000002517 -0.000051624 35 1 -0.000077749 -0.000035704 -0.000081982 36 1 0.000021671 0.000000253 -0.000070655 37 1 -0.000003348 -0.000020692 -0.000016251 38 1 -0.000034575 0.000052158 -0.000012683 39 1 -0.000008368 0.000005700 0.000060107 ------------------------------------------------------------------- Cartesian Forces: Max 0.005706641 RMS 0.000633654 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000018775 Magnitude of corrector gradient = 0.0067447891 Magnitude of analytic gradient = 0.0068540175 Magnitude of difference = 0.0012551282 Angle between gradients (degrees)= 10.5516 Pt 70 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.869123 -1.403648 -0.611644 2 16 0 1.156364 -0.018272 -1.505450 3 7 0 -0.495305 -0.027359 -1.157985 4 6 0 -1.001063 -0.809479 -0.278501 5 6 0 -2.435224 -0.812470 -0.008936 6 13 0 1.269221 2.565850 0.443465 7 8 0 1.739925 1.214930 -0.814069 8 6 0 1.715071 -2.659548 -1.191592 9 6 0 2.252810 -3.765874 -0.550864 10 6 0 2.949064 -3.602469 0.642567 11 6 0 3.105263 -2.339342 1.200843 12 6 0 2.558694 -1.224072 0.577403 13 6 0 -2.947896 -1.694774 0.943720 14 6 0 -4.316373 -1.762565 1.159760 15 6 0 -5.171337 -0.944079 0.430841 16 6 0 -4.660475 -0.039983 -0.497299 17 6 0 -3.296227 0.029698 -0.716794 18 6 0 2.943158 3.244322 1.166533 19 8 0 0.153654 3.627046 -0.324832 20 6 0 -0.344719 0.584390 2.080407 21 7 0 0.312668 1.434303 1.619984 22 6 0 -1.164066 3.401720 -0.723499 23 1 0 -0.398874 -1.530194 0.280382 24 1 0 1.182845 -2.772581 -2.130800 25 1 0 2.137574 -4.750637 -0.987257 26 1 0 3.377207 -4.466425 1.137236 27 1 0 3.648410 -2.218055 2.130107 28 1 0 2.663907 -0.234539 1.003341 29 1 0 -2.270494 -2.315954 1.519264 30 1 0 -4.715707 -2.450096 1.895657 31 1 0 -6.241687 -1.003221 0.592974 32 1 0 -5.330453 0.606339 -1.051642 33 1 0 -2.878843 0.722683 -1.437218 34 1 0 2.752742 3.970522 1.963974 35 1 0 3.552227 3.749285 0.410500 36 1 0 3.556713 2.446482 1.599730 37 1 0 -1.722091 2.785951 -0.001251 38 1 0 -1.211957 2.889220 -1.696234 39 1 0 -1.690647 4.357691 -0.825886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796158 0.000000 3 N 2.789836 1.687847 0.000000 4 C 2.949914 2.604977 1.281013 0.000000 5 C 4.386360 3.971122 2.387467 1.459278 0.000000 6 Al 4.150910 3.238625 3.521779 4.131376 5.033947 7 O 2.629566 1.529489 2.580274 3.449358 4.710675 8 C 1.391889 2.717904 3.437341 3.410846 4.694179 9 C 2.393955 4.019695 4.679448 4.404786 5.567220 10 C 2.752114 4.546891 5.280822 4.924699 6.099107 11 C 2.385094 4.063200 4.886044 4.625024 5.872980 12 C 1.386213 2.785455 3.710876 3.684607 5.045039 13 C 5.070265 5.064982 3.634919 2.463276 1.396010 14 C 6.444149 6.332200 4.794105 3.737412 2.409824 15 C 7.132044 6.681777 5.022949 4.232312 2.774354 16 C 6.671455 5.903598 4.217263 3.745837 2.405614 17 C 5.361565 4.522151 2.836030 2.482760 1.397010 18 C 5.091079 4.580026 5.284913 5.837662 6.838587 19 O 5.322873 3.960761 3.803940 4.584568 5.148920 20 C 4.012547 3.933805 3.299106 2.817464 3.269064 21 N 3.931499 3.548258 3.241356 3.219424 3.905417 22 C 5.683688 4.206208 3.520596 4.237781 4.459355 23 H 2.440397 2.809604 2.082478 1.092891 2.178429 24 H 2.157033 2.824532 3.361369 3.471921 4.629769 25 H 3.378681 4.860718 5.410228 5.087839 6.113653 26 H 3.835818 5.630453 6.322160 5.877654 6.960564 27 H 3.368429 4.926115 5.725476 5.422460 6.600134 28 H 2.146316 2.934875 3.833390 3.925007 5.230664 29 H 4.744418 5.115819 3.944189 2.666999 2.150115 30 H 7.123314 7.208504 5.745100 4.606210 3.392624 31 H 8.209549 7.752721 6.085973 5.316122 3.858477 32 H 7.487826 6.532601 4.877656 4.620163 3.388600 33 H 5.267451 4.103238 2.514316 2.686299 2.143242 34 H 6.024641 5.522300 6.023246 6.478283 7.326963 35 H 5.516370 4.858550 5.753755 6.479930 7.538906 36 H 4.749909 4.634525 5.490331 5.907821 7.007987 37 H 5.551769 4.290895 3.279901 3.677481 3.668413 38 H 5.394266 3.754844 3.051185 3.966713 4.248043 39 H 6.775758 5.264630 4.557169 5.241641 5.287000 6 7 8 9 10 6 Al 0.000000 7 O 1.904715 0.000000 8 C 5.493357 3.892906 0.000000 9 C 6.484355 5.014053 1.386958 0.000000 10 C 6.396066 5.176016 2.403326 1.391312 0.000000 11 C 5.292029 4.307768 2.785482 2.414570 1.389806 12 C 4.005519 2.924945 2.429327 2.797732 2.411101 13 C 6.015583 5.790670 5.218582 5.794012 6.205169 14 C 7.102613 7.031374 6.535423 7.077686 7.512610 15 C 7.334885 7.346881 7.279954 8.002763 8.547091 16 C 6.544975 6.529952 6.927608 7.853575 8.479133 17 C 5.349914 5.174656 5.707064 6.725006 7.351473 18 C 1.945563 3.080420 6.474923 7.250439 6.866813 19 O 1.720729 2.928124 6.535331 7.688485 7.811278 20 C 3.034891 3.622335 5.046964 5.709250 5.517805 21 N 1.891980 2.830159 5.160553 5.959745 5.768448 22 C 2.825132 3.636401 6.726627 7.942244 8.236664 23 H 4.425688 3.648012 2.812634 3.566604 3.954010 24 H 5.927321 4.236078 1.085428 2.151199 3.391137 25 H 7.505464 5.981313 2.143109 1.083272 2.152471 26 H 7.374131 6.226241 3.383924 2.145862 1.083709 27 H 5.602771 4.908755 3.868643 3.395740 2.149061 28 H 3.178174 2.501536 3.405684 3.880061 3.399179 29 H 6.125270 5.830527 4.832341 5.181503 5.446788 30 H 7.942791 7.902545 7.136518 7.501798 7.851555 31 H 8.317112 8.402743 8.320943 9.005393 9.551359 32 H 7.044907 7.100497 7.766918 8.767719 9.441123 33 H 4.913315 4.686537 5.709979 6.875073 7.549632 34 H 2.546741 4.041858 7.415672 8.150225 7.689919 35 H 2.571716 3.347681 6.856747 7.687023 7.380105 36 H 2.565895 3.262494 6.103660 6.702132 6.154283 37 H 3.032188 3.887715 6.548622 7.682989 7.940157 38 H 3.292283 3.506433 6.293726 7.589911 8.057674 39 H 3.685480 4.652516 7.808604 9.034312 9.329920 11 12 13 14 15 11 C 0.000000 12 C 1.389692 0.000000 13 C 6.092808 5.538797 0.000000 14 C 7.444128 6.920669 1.387083 0.000000 15 C 8.428628 7.736488 2.402140 1.390038 0.000000 16 C 8.275109 7.394150 2.783486 2.414858 1.392772 17 C 7.090046 6.125927 2.419182 2.788254 2.404443 18 C 5.586122 4.523431 7.690827 8.818716 9.161276 19 O 6.829163 5.489225 6.288926 7.157727 7.058452 20 C 4.606975 3.736223 3.641864 4.704234 5.324803 21 N 4.713243 3.632983 4.569434 5.644448 6.094676 22 C 7.408782 6.078588 5.651187 6.336682 6.023014 23 H 3.712270 2.988167 2.639055 4.021703 4.810672 24 H 3.870818 3.409575 5.260928 6.487628 7.090913 25 H 3.396844 3.881001 6.239309 7.429111 8.361881 26 H 2.145340 3.390609 6.908432 8.154909 9.272730 27 H 1.083167 2.141582 6.722543 8.036592 9.071850 28 H 2.159629 1.082436 5.798980 7.147282 7.888108 29 H 5.385230 5.039878 1.084430 2.149675 3.388450 30 H 7.852554 7.493854 2.145193 1.083379 2.149737 31 H 9.461512 8.803166 3.383834 2.145853 1.084175 32 H 9.214772 8.260921 3.866932 3.395639 2.151016 33 H 7.221142 6.116809 3.393778 3.871337 3.394594 34 H 6.365613 5.379967 8.101467 9.137146 9.449594 35 H 6.155956 5.074371 8.495510 9.636220 9.905990 36 H 4.823591 3.938802 7.738881 8.938407 9.436157 37 H 7.142619 5.894085 4.740513 5.363511 5.098738 38 H 7.373554 6.025479 5.567390 6.279586 5.907225 39 H 8.482843 7.154173 6.429969 6.949443 6.465549 16 17 18 19 20 16 C 0.000000 17 C 1.383549 0.000000 18 C 8.448091 7.267094 0.000000 19 O 6.054146 4.999622 3.186218 0.000000 20 C 5.065586 4.104074 4.326724 3.910410 0.000000 21 N 5.602550 4.523005 3.225099 2.935254 1.168973 22 C 4.911351 3.989573 4.523968 1.395024 4.058395 23 H 4.581131 3.438354 5.894951 5.221944 2.777497 24 H 6.654307 5.469393 7.083376 6.728742 5.597944 25 H 8.285155 7.242303 8.319083 8.634832 6.635876 26 H 9.320378 8.257559 7.723009 8.833641 6.344529 27 H 8.982474 7.834872 5.591369 7.239147 4.878652 28 H 7.479061 6.209016 3.493864 4.793460 3.298871 29 H 3.867633 3.399142 7.630416 6.678056 3.526399 30 H 3.396753 3.871589 9.571637 8.097709 5.324263 31 H 2.148663 3.384989 10.135678 7.948718 6.285475 32 H 1.083466 2.140727 8.962805 6.303042 5.887933 33 H 2.153909 1.083258 6.858125 4.343818 4.337580 34 H 8.780536 7.701081 1.095234 3.480211 4.590612 35 H 9.090167 7.874481 1.094321 3.479361 5.290684 36 H 8.837546 7.626920 1.095745 4.083930 4.349667 37 H 4.106832 3.253743 4.830980 2.081000 3.328262 38 H 4.680806 3.671559 5.058311 2.071237 4.508587 39 H 5.316708 4.617501 5.165411 2.046055 4.949329 21 22 23 24 25 21 N 0.000000 22 C 3.397556 0.000000 23 H 3.330026 5.090881 0.000000 24 H 5.702934 6.753553 3.139930 0.000000 25 H 6.955679 8.799507 4.290889 2.476269 0.000000 26 H 6.666561 9.273252 4.859470 4.285370 2.476072 27 H 4.972637 7.929997 4.502793 4.953972 4.291219 28 H 2.948492 5.554974 3.403237 4.296282 4.963330 29 H 4.554920 6.240671 2.378068 5.045496 5.625068 30 H 6.359961 7.329249 4.700040 7.149075 7.782747 31 H 7.067945 6.849733 5.874851 8.103904 9.314090 32 H 6.298247 5.027983 5.537104 7.416517 9.190907 33 H 4.476453 3.259922 3.765083 5.403261 7.438020 34 H 3.536198 4.784081 6.559349 8.043705 9.227504 35 H 4.161338 4.863144 6.595531 7.389649 8.729470 36 H 3.398344 5.347487 5.762057 6.840374 7.778495 37 H 2.931826 1.101002 4.523199 6.623512 8.524634 38 H 3.929194 1.100528 4.909107 6.162784 8.371943 39 H 4.306013 1.096199 6.128597 7.797470 9.881445 26 27 28 29 30 26 H 0.000000 27 H 2.472754 0.000000 28 H 4.293668 2.484589 0.000000 29 H 6.055329 5.951146 5.380221 0.000000 30 H 8.374727 8.370620 7.756521 2.477647 0.000000 31 H 10.237829 10.082293 8.948122 4.283883 2.473670 32 H 10.312491 9.935829 8.296976 4.951030 4.290254 33 H 8.526008 7.998673 6.131450 4.283012 4.954660 34 H 8.500326 6.255262 4.314308 8.059185 9.849200 35 H 8.249647 6.210913 4.124491 8.480599 10.440151 36 H 6.930686 4.695488 2.888020 7.526195 9.617535 37 H 8.938454 7.643628 5.419368 5.351836 6.322673 38 H 9.121102 8.021740 5.662853 6.209167 7.327089 39 H 10.363495 8.971279 6.587624 7.097428 7.931188 31 32 33 34 35 31 H 0.000000 32 H 2.475034 0.000000 33 H 4.290588 2.484471 0.000000 34 H 10.369066 9.260113 7.336983 0.000000 35 H 10.887624 9.535091 7.343912 1.761079 0.000000 36 H 10.436601 9.455031 7.321947 1.761176 1.763968 37 H 5.927705 4.344457 2.767156 5.028861 5.377358 38 H 6.759419 4.752793 2.745811 5.503197 5.279725 39 H 7.173877 5.231806 3.872831 5.260886 5.420935 36 37 38 39 36 H 0.000000 37 H 5.526676 0.000000 38 H 5.813743 1.773095 0.000000 39 H 6.088605 1.775212 1.772867 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2789574 0.2153701 0.1455202 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2042.7387153710 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2042.7078561721 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46409416 A.U. after 6 cycles Convg = 0.5855D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13050406D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133565 0.000025264 0.000164251 2 16 0.000707349 -0.000108474 -0.000773059 3 7 0.000066818 0.000380313 -0.000852707 4 6 -0.000148654 0.000149259 -0.001067873 5 6 -0.000114551 -0.000130453 -0.001212125 6 13 -0.000987268 -0.001008053 0.000104554 7 8 -0.000038695 0.000194284 -0.000695641 8 6 0.000291942 0.000044378 -0.000009215 9 6 0.000354722 0.000080559 -0.000004089 10 6 0.000050136 0.000096723 0.000171897 11 6 -0.000415398 0.000058825 0.000385196 12 6 -0.000523229 0.000021506 0.000399024 13 6 0.000294048 -0.000151437 -0.000995968 14 6 0.000426924 0.000156988 -0.000007781 15 6 0.000131971 0.000434154 0.000689083 16 6 -0.000331114 0.000153715 0.000130083 17 6 -0.000484352 -0.000155306 -0.000876456 18 6 -0.000178881 -0.000213857 -0.000718137 19 8 -0.000044862 -0.000272258 -0.000314245 20 6 0.001279099 0.000842145 0.005492398 21 7 0.000048468 -0.000873868 0.000106290 22 6 -0.000175715 0.000103650 0.000078030 23 1 -0.000006744 0.000055251 -0.000041502 24 1 0.000047778 0.000003135 -0.000013646 25 1 0.000053249 0.000008928 -0.000011495 26 1 0.000012808 0.000011021 0.000012746 27 1 -0.000052747 0.000006417 0.000043120 28 1 -0.000062707 -0.000000533 0.000046790 29 1 0.000044060 -0.000021156 -0.000112445 30 1 0.000065280 0.000019732 0.000022083 31 1 0.000014947 0.000062972 0.000123879 32 1 -0.000050850 0.000021461 0.000043406 33 1 -0.000067860 -0.000011223 -0.000092902 34 1 0.000026552 -0.000004197 -0.000065475 35 1 -0.000061930 -0.000025274 -0.000107369 36 1 0.000019411 -0.000001293 -0.000080460 37 1 -0.000000958 -0.000020622 -0.000007571 38 1 -0.000041442 0.000052377 -0.000014334 39 1 -0.000014044 0.000014946 0.000061665 ------------------------------------------------------------------- Cartesian Forces: Max 0.005492398 RMS 0.000624619 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000083 Magnitude of corrector gradient = 0.0067889787 Magnitude of analytic gradient = 0.0067562859 Magnitude of difference = 0.0001134932 Angle between gradients (degrees)= 0.9195 Pt 70 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.869134 -1.403663 -0.611657 2 16 0 1.156379 -0.018282 -1.505426 3 7 0 -0.495335 -0.027410 -1.157877 4 6 0 -1.001085 -0.809643 -0.278502 5 6 0 -2.435211 -0.812565 -0.008806 6 13 0 1.269283 2.565970 0.443435 7 8 0 1.739907 1.214928 -0.814091 8 6 0 1.714977 -2.659564 -1.191571 9 6 0 2.252702 -3.765898 -0.550854 10 6 0 2.949043 -3.602498 0.642528 11 6 0 3.105380 -2.339362 1.200745 12 6 0 2.558831 -1.224077 0.577308 13 6 0 -2.947980 -1.694758 0.943932 14 6 0 -4.316502 -1.762580 1.159732 15 6 0 -5.171376 -0.944197 0.430593 16 6 0 -4.660394 -0.039990 -0.497371 17 6 0 -3.296122 0.029718 -0.716624 18 6 0 2.943179 3.244376 1.166805 19 8 0 0.153697 3.627143 -0.324866 20 6 0 -0.344829 0.584469 2.080890 21 7 0 0.312588 1.434249 1.619455 22 6 0 -1.163985 3.401676 -0.723577 23 1 0 -0.398841 -1.530094 0.280702 24 1 0 1.182488 -2.772609 -2.130629 25 1 0 2.137186 -4.750685 -0.987117 26 1 0 3.377115 -4.466488 1.137199 27 1 0 3.648839 -2.218064 2.129822 28 1 0 2.664457 -0.234476 1.002973 29 1 0 -2.270732 -2.315603 1.520014 30 1 0 -4.716044 -2.450225 1.895412 31 1 0 -6.241795 -1.003873 0.591953 32 1 0 -5.330229 0.606193 -1.052033 33 1 0 -2.878443 0.722933 -1.436647 34 1 0 2.752169 3.970322 1.964354 35 1 0 3.552908 3.749563 0.411516 36 1 0 3.556315 2.446448 1.600442 37 1 0 -1.722203 2.786402 -0.001070 38 1 0 -1.211709 2.888554 -1.695984 39 1 0 -1.690451 4.357612 -0.826707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796142 0.000000 3 N 2.789828 1.687908 0.000000 4 C 2.949917 2.605043 1.281004 0.000000 5 C 4.386366 3.971181 2.387457 1.459267 0.000000 6 Al 4.151028 3.238698 3.521889 4.131650 5.034114 7 O 2.629582 1.529462 2.580290 3.449461 4.710713 8 C 1.391888 2.717887 3.437273 3.410703 4.694081 9 C 2.393945 4.019672 4.679367 4.404628 5.567092 10 C 2.752101 4.546863 5.280762 4.924617 6.099029 11 C 2.385087 4.063174 4.886038 4.625070 5.873012 12 C 1.386208 2.785426 3.710904 3.684721 5.045129 13 C 5.070422 5.065145 3.634985 2.463366 1.396032 14 C 6.444279 6.332304 4.794105 3.737458 2.409827 15 C 7.132053 6.681765 5.022858 4.232287 2.774347 16 C 6.671387 5.903516 4.217125 3.745772 2.405620 17 C 5.361480 4.522088 2.835909 2.482674 1.397002 18 C 5.091244 4.580219 5.285083 5.837911 6.838706 19 O 5.322968 3.960835 3.804065 4.584839 5.149111 20 C 4.012993 3.934285 3.299494 2.817970 3.269286 21 N 3.931214 3.547775 3.240796 3.219166 3.905100 22 C 5.683628 4.206126 3.520561 4.237905 4.459456 23 H 2.440492 2.809723 2.082518 1.092912 2.178409 24 H 2.157028 2.824514 3.361168 3.471541 4.629433 25 H 3.378665 4.860686 5.410051 5.087503 6.113321 26 H 3.835804 5.630424 6.322076 5.877530 6.960431 27 H 3.368427 4.926096 5.725566 5.422681 6.600365 28 H 2.146292 2.934810 3.833593 3.925455 5.231109 29 H 4.744907 5.116255 3.944485 2.667317 2.150225 30 H 7.123570 7.208703 5.745171 4.606336 3.392665 31 H 8.209487 7.752637 6.085819 5.316057 3.858445 32 H 7.487608 6.532352 4.877382 4.620003 3.388558 33 H 5.267115 4.102916 2.513948 2.685993 2.143115 34 H 6.024558 5.522217 6.022995 6.478070 7.326546 35 H 5.517039 4.859493 5.754719 6.480845 7.539712 36 H 4.750086 4.634760 5.490370 5.907830 7.007798 37 H 5.552221 4.291337 3.280388 3.678114 3.668924 38 H 5.393560 3.754178 3.050508 3.966142 4.247566 39 H 6.775632 5.264366 4.557017 5.241783 5.287189 6 7 8 9 10 6 Al 0.000000 7 O 1.904776 0.000000 8 C 5.493459 3.892917 0.000000 9 C 6.484464 5.014068 1.386954 0.000000 10 C 6.396189 5.176036 2.403323 1.391313 0.000000 11 C 5.292169 4.307791 2.785485 2.414573 1.389806 12 C 4.005660 2.924958 2.429330 2.797734 2.411100 13 C 6.015780 5.790786 5.218658 5.794058 6.205256 14 C 7.102846 7.031474 6.535437 7.077699 7.512719 15 C 7.335089 7.346897 7.279819 8.002636 8.547087 16 C 6.545015 6.529853 6.927441 7.853416 8.479055 17 C 5.349882 5.174535 5.706919 6.724851 7.351352 18 C 1.945616 3.080660 6.475100 7.250589 6.866919 19 O 1.720729 2.928171 6.535401 7.688560 7.811372 20 C 3.035286 3.622778 5.047331 5.709548 5.518077 21 N 1.891846 2.829750 5.160219 5.959514 5.768371 22 C 2.825087 3.636296 6.726521 7.942148 8.236608 23 H 4.425705 3.648008 2.812742 3.566649 3.953999 24 H 5.927374 4.236087 1.085428 2.151202 3.391140 25 H 7.505543 5.981330 2.143093 1.083270 2.152484 26 H 7.374261 6.226273 3.383909 2.145845 1.083708 27 H 5.602961 4.908776 3.868642 3.395734 2.149049 28 H 3.178379 2.501458 3.405670 3.880059 3.399189 29 H 6.125397 5.830774 4.832896 5.182018 5.447214 30 H 7.943210 7.902788 7.136618 7.501909 7.851816 31 H 8.317580 8.402833 8.320607 9.005069 9.551278 32 H 7.044907 7.100281 7.766567 8.767394 9.440919 33 H 4.912752 4.686021 5.709716 6.874800 7.549299 34 H 2.546438 4.041859 7.415593 8.150143 7.689837 35 H 2.572325 3.348650 6.857462 7.687577 7.380435 36 H 2.565826 3.262813 6.103869 6.702292 6.154359 37 H 3.032353 3.888025 6.549049 7.683408 7.940579 38 H 3.291884 3.505823 6.292976 7.589150 8.056939 39 H 3.685548 4.652308 7.808382 9.034156 9.329894 11 12 13 14 15 11 C 0.000000 12 C 1.389694 0.000000 13 C 6.092999 5.539036 0.000000 14 C 7.444373 6.920940 1.387091 0.000000 15 C 8.428779 7.736664 2.402155 1.390038 0.000000 16 C 8.275141 7.394201 2.783517 2.414864 1.392770 17 C 7.089998 6.125907 2.419186 2.788228 2.404412 18 C 5.586196 4.523527 7.690934 8.818878 9.161449 19 O 6.829283 5.489347 6.289108 7.157921 7.058631 20 C 4.607319 3.736688 3.641970 4.704398 5.325022 21 N 4.713294 3.632956 4.569280 5.644425 6.094610 22 C 7.408780 6.078590 5.651271 6.336778 6.023115 23 H 3.712271 2.988218 2.639147 4.021792 4.810700 24 H 3.870823 3.409574 5.260747 6.487335 7.090454 25 H 3.396854 3.881002 6.239115 7.428851 8.361479 26 H 2.145354 3.390618 6.908449 8.154960 9.272677 27 H 1.083164 2.141594 6.722961 8.037113 9.072283 28 H 2.159646 1.082432 5.799601 7.147970 7.888702 29 H 5.385637 5.040318 1.084429 2.149607 3.388411 30 H 7.852995 7.494307 2.145249 1.083381 2.149684 31 H 9.461704 8.803393 3.383848 2.145871 1.084156 32 H 9.214706 8.260866 3.866957 3.395678 2.151075 33 H 7.220777 6.116438 3.393703 3.871301 3.394621 34 H 6.365530 5.379875 8.100993 9.136722 9.449206 35 H 6.156149 5.074719 8.496214 9.636969 9.906811 36 H 4.823596 3.938849 7.738634 8.938199 9.435975 37 H 7.143065 5.894550 4.740923 5.363869 5.099069 38 H 7.372884 6.024830 5.566915 6.279164 5.906884 39 H 8.482925 7.154223 6.430220 6.949737 6.465820 16 17 18 19 20 16 C 0.000000 17 C 1.383535 0.000000 18 C 8.448127 7.267063 0.000000 19 O 6.054180 4.999619 3.186346 0.000000 20 C 5.065716 4.104140 4.326852 3.910762 0.000000 21 N 5.602221 4.522473 3.225129 2.935033 1.169292 22 C 4.911325 3.989507 4.524056 1.395024 4.058658 23 H 4.581118 3.438300 5.894899 5.221983 2.777584 24 H 6.653872 5.469039 7.083586 6.728745 5.598175 25 H 8.284781 7.241978 8.319254 8.634860 6.636033 26 H 9.320260 8.257397 7.723121 8.833738 6.344729 27 H 8.982733 7.835002 5.591387 7.239334 4.879136 28 H 7.479459 6.209293 3.493842 4.793660 3.299755 29 H 3.867653 3.399191 7.630399 6.678149 3.526203 30 H 3.396724 3.871566 9.571992 8.098050 5.324593 31 H 2.148610 3.384919 10.136164 7.949163 6.286014 32 H 1.083458 2.140657 8.962841 6.303043 5.888114 33 H 2.153983 1.083253 6.857617 4.343313 4.337216 34 H 8.780022 7.700508 1.095248 3.479994 4.590095 35 H 9.090936 7.875225 1.094279 3.480213 5.291218 36 H 8.837279 7.626616 1.095749 4.083952 4.349336 37 H 4.107039 3.254005 4.831093 2.081031 3.328697 38 H 4.680435 3.671086 5.058188 2.071186 4.508333 39 H 5.316760 4.617464 5.165647 2.046047 4.949892 21 22 23 24 25 21 N 0.000000 22 C 3.397181 0.000000 23 H 3.329522 5.090814 0.000000 24 H 5.702412 6.753335 3.139898 0.000000 25 H 6.955342 8.799328 4.290805 2.476258 0.000000 26 H 6.666527 9.273192 4.859407 4.285360 2.476067 27 H 4.972970 7.930110 4.502917 4.953972 4.291220 28 H 2.948895 5.555138 3.403542 4.296255 4.963327 29 H 4.554648 6.240663 2.378423 5.045867 5.625396 30 H 6.360222 7.329459 4.700231 7.148819 7.782536 31 H 7.068249 6.850084 5.874853 8.103139 9.313398 32 H 6.297929 5.027942 5.537011 7.415871 9.190356 33 H 4.475311 3.259371 3.764817 5.402923 7.437681 34 H 3.535842 4.783784 6.558820 8.043624 9.227424 35 H 4.161667 4.864005 6.596076 7.390542 8.730101 36 H 3.398040 5.347407 5.761758 6.840650 7.778696 37 H 2.931688 1.100993 4.523585 6.623809 8.524954 38 H 3.928183 1.100522 4.908411 6.161969 8.371115 39 H 4.306034 1.096182 6.128597 7.797053 9.881175 26 27 28 29 30 26 H 0.000000 27 H 2.472760 0.000000 28 H 4.293696 2.484636 0.000000 29 H 6.055661 5.951697 5.380940 0.000000 30 H 8.374929 8.371387 7.757435 2.477619 0.000000 31 H 10.237696 10.082854 8.948868 4.283839 2.473631 32 H 10.312258 9.936009 8.297275 4.951044 4.290261 33 H 8.525654 7.998410 6.131242 4.282973 4.954626 34 H 8.500265 6.255200 4.314194 8.058525 9.848978 35 H 8.249910 6.210826 4.124528 8.481144 10.441020 36 H 6.930757 4.695368 2.887860 7.525828 9.617502 37 H 8.938854 7.644179 5.420018 5.352106 6.323131 38 H 9.120355 8.021177 5.662363 6.208658 7.326735 39 H 10.363488 8.971544 6.587885 7.097579 7.931632 31 32 33 34 35 31 H 0.000000 32 H 2.475067 0.000000 33 H 4.290596 2.484514 0.000000 34 H 10.369064 9.259649 7.335948 0.000000 35 H 10.888707 9.535873 7.344282 1.761030 0.000000 36 H 10.436701 9.454778 7.321238 1.761044 1.763991 37 H 5.928286 4.344616 2.766889 5.028376 5.378169 38 H 6.759247 4.752478 2.745027 5.502784 5.280575 39 H 7.174459 5.231817 3.872241 5.260882 5.421783 36 37 38 39 36 H 0.000000 37 H 5.526587 0.000000 38 H 5.813427 1.773069 0.000000 39 H 6.088690 1.775215 1.772842 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2789510 0.2153683 0.1455176 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2042.7246691247 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2042.6938101271 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46409355 A.U. after 7 cycles Convg = 0.7386D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13070227D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131238 0.000027899 0.000163403 2 16 0.000680691 -0.000108072 -0.000768566 3 7 0.000073039 0.000357866 -0.000877674 4 6 -0.000119662 0.000185560 -0.000998356 5 6 -0.000125473 -0.000135050 -0.001194031 6 13 -0.000970463 -0.001010421 0.000062724 7 8 -0.000024266 0.000203537 -0.000702316 8 6 0.000276030 0.000043344 0.000000529 9 6 0.000338198 0.000079328 0.000003132 10 6 0.000045383 0.000093841 0.000171707 11 6 -0.000399924 0.000058859 0.000373934 12 6 -0.000499258 0.000020582 0.000386394 13 6 0.000286759 -0.000131780 -0.000979004 14 6 0.000417306 0.000157072 -0.000020442 15 6 0.000133168 0.000409740 0.000639530 16 6 -0.000322766 0.000147973 0.000114329 17 6 -0.000464874 -0.000149089 -0.000862644 18 6 -0.000207895 -0.000225761 -0.000664550 19 8 -0.000042719 -0.000264136 -0.000308579 20 6 0.001672038 0.001350914 0.005202448 21 7 -0.000348250 -0.001388740 0.000435825 22 6 -0.000164925 0.000097945 0.000063062 23 1 -0.000011016 0.000046487 -0.000069580 24 1 0.000055441 0.000003179 -0.000018426 25 1 0.000062858 0.000008304 -0.000014557 26 1 0.000016711 0.000012906 0.000013716 27 1 -0.000061366 0.000006929 0.000050924 28 1 -0.000077432 0.000000334 0.000058815 29 1 0.000056334 -0.000036745 -0.000140538 30 1 0.000076316 0.000025029 0.000031649 31 1 0.000005787 0.000078801 0.000154621 32 1 -0.000062372 0.000029271 0.000056493 33 1 -0.000085150 -0.000019738 -0.000117774 34 1 0.000030798 0.000003543 -0.000066790 35 1 -0.000068851 -0.000027757 -0.000134769 36 1 0.000025032 -0.000005403 -0.000089431 37 1 0.000002094 -0.000021478 0.000000640 38 1 -0.000047494 0.000051145 -0.000020550 39 1 -0.000018588 0.000023780 0.000064701 ------------------------------------------------------------------- Cartesian Forces: Max 0.005202448 RMS 0.000625503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000005371 Magnitude of corrector gradient = 0.0067289536 Magnitude of analytic gradient = 0.0067658444 Magnitude of difference = 0.0009728141 Angle between gradients (degrees)= 8.2619 Pt 70 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.869129 -1.403655 -0.611646 2 16 0 1.156364 -0.018276 -1.505437 3 7 0 -0.495311 -0.027379 -1.157949 4 6 0 -1.001072 -0.809555 -0.278509 5 6 0 -2.435230 -0.812527 -0.008907 6 13 0 1.269246 2.565903 0.443455 7 8 0 1.739915 1.214942 -0.814085 8 6 0 1.715021 -2.659557 -1.191575 9 6 0 2.252754 -3.765889 -0.550855 10 6 0 2.949062 -3.602486 0.642545 11 6 0 3.105330 -2.339355 1.200792 12 6 0 2.558761 -1.224078 0.577362 13 6 0 -2.947935 -1.694779 0.943780 14 6 0 -4.316427 -1.762574 1.159744 15 6 0 -5.171362 -0.944131 0.430741 16 6 0 -4.660454 -0.039991 -0.497329 17 6 0 -3.296194 0.029693 -0.716746 18 6 0 2.943163 3.244348 1.166655 19 8 0 0.153694 3.627106 -0.324864 20 6 0 -0.344693 0.584535 2.080483 21 7 0 0.312584 1.434215 1.619973 22 6 0 -1.164016 3.401702 -0.723532 23 1 0 -0.398882 -1.530300 0.280283 24 1 0 1.182754 -2.772592 -2.130760 25 1 0 2.137476 -4.750660 -0.987220 26 1 0 3.377213 -4.466442 1.137211 27 1 0 3.648530 -2.218067 2.130030 28 1 0 2.663992 -0.234535 1.003296 29 1 0 -2.270512 -2.315969 1.519302 30 1 0 -4.715763 -2.450097 1.895648 31 1 0 -6.241742 -1.003309 0.592853 32 1 0 -5.330448 0.606347 -1.051662 33 1 0 -2.878830 0.722684 -1.437197 34 1 0 2.752632 3.970528 1.964082 35 1 0 3.552369 3.749322 0.410700 36 1 0 3.556626 2.446470 1.599908 37 1 0 -1.722045 2.786095 -0.001144 38 1 0 -1.211899 2.888995 -1.696160 39 1 0 -1.690594 4.357664 -0.826124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796154 0.000000 3 N 2.789831 1.687856 0.000000 4 C 2.949913 2.604996 1.281019 0.000000 5 C 4.386369 3.971144 2.387476 1.459282 0.000000 6 Al 4.150963 3.238658 3.521827 4.131501 5.034041 7 O 2.629587 1.529486 2.580279 3.449412 4.710709 8 C 1.391890 2.717899 3.437304 3.410771 4.694125 9 C 2.393953 4.019689 4.679410 4.404709 5.567157 10 C 2.752110 4.546884 5.280803 4.924669 6.099087 11 C 2.385091 4.063195 4.886052 4.625057 5.873021 12 C 1.386211 2.785449 3.710896 3.684665 5.045100 13 C 5.070327 5.065036 3.634949 2.463308 1.396011 14 C 6.444203 6.332235 4.794114 3.737432 2.409820 15 C 7.132058 6.681774 5.022930 4.232312 2.774352 16 C 6.671440 5.903569 4.217226 3.745823 2.405617 17 C 5.361538 4.522123 2.835994 2.482735 1.397008 18 C 5.091153 4.580114 5.284987 5.837776 6.838662 19 O 5.322923 3.960796 3.804010 4.584713 5.149048 20 C 4.012663 3.933875 3.299177 2.817653 3.269201 21 N 3.931471 3.548222 3.241265 3.219384 3.905327 22 C 5.683656 4.206161 3.520580 4.237840 4.459417 23 H 2.440380 2.809591 2.082446 1.092865 2.178426 24 H 2.157036 2.824532 3.361318 3.471807 4.629679 25 H 3.378685 4.860719 5.410185 5.087737 6.113562 26 H 3.835816 5.630448 6.322142 5.877624 6.960544 27 H 3.368431 4.926113 5.725499 5.422524 6.600207 28 H 2.146320 2.934869 3.833418 3.925095 5.230745 29 H 4.744459 5.115849 3.944193 2.666999 2.150091 30 H 7.123368 7.208537 5.745106 4.606220 3.392609 31 H 8.209588 7.752746 6.085986 5.316149 3.858503 32 H 7.487833 6.532595 4.877649 4.620178 3.388633 33 H 5.267444 4.103226 2.514306 2.686315 2.143284 34 H 6.024682 5.522335 6.023244 6.478326 7.326951 35 H 5.516490 4.858726 5.753941 6.480138 7.539090 36 H 4.749956 4.634587 5.490345 5.907856 7.007973 37 H 5.551869 4.290994 3.280047 3.677694 3.668620 38 H 5.394047 3.754633 3.050968 3.966542 4.247897 39 H 6.775723 5.264550 4.557127 5.241706 5.287079 6 7 8 9 10 6 Al 0.000000 7 O 1.904739 0.000000 8 C 5.493403 3.892925 0.000000 9 C 6.484407 5.014077 1.386957 0.000000 10 C 6.396127 5.176043 2.403325 1.391312 0.000000 11 C 5.292100 4.307797 2.785482 2.414571 1.389806 12 C 4.005588 2.924970 2.429329 2.797734 2.411101 13 C 6.015676 5.790726 5.218591 5.794013 6.205213 14 C 7.102713 7.031421 6.535414 7.077680 7.512663 15 C 7.334980 7.346900 7.279894 8.002708 8.547105 16 C 6.545006 6.529925 6.927538 7.853510 8.479117 17 C 5.349922 5.174619 5.706996 6.724937 7.351437 18 C 1.945586 3.080523 6.475005 7.250512 6.866867 19 O 1.720733 2.928134 6.535370 7.688530 7.811335 20 C 3.034877 3.622365 5.047070 5.709365 5.517937 21 N 1.892119 2.830193 5.160485 5.959684 5.768426 22 C 2.825099 3.636336 6.726573 7.942197 8.236640 23 H 4.425851 3.648075 2.812503 3.566486 3.953975 24 H 5.927360 4.236094 1.085427 2.151195 3.391134 25 H 7.505515 5.981342 2.143115 1.083272 2.152466 26 H 7.374192 6.226269 3.383927 2.145868 1.083710 27 H 5.602847 4.908786 3.868648 3.395746 2.149066 28 H 3.178237 2.501555 3.405692 3.880073 3.399191 29 H 6.125358 5.830571 4.832327 5.181481 5.446814 30 H 7.942887 7.902591 7.136512 7.501794 7.851612 31 H 8.317244 8.402795 8.320903 9.005352 9.551391 32 H 7.044942 7.100484 7.766874 8.767679 9.441128 33 H 4.913333 4.686512 5.709934 6.875030 7.549619 34 H 2.546706 4.041912 7.415715 8.150271 7.689966 35 H 2.571809 3.347860 6.856885 7.687131 7.380164 36 H 2.565883 3.262585 6.103720 6.702184 6.154311 37 H 3.032157 3.887745 6.548715 7.683078 7.940248 38 H 3.292176 3.506240 6.293480 7.589665 8.057448 39 H 3.685498 4.652445 7.808531 9.034261 9.329919 11 12 13 14 15 11 C 0.000000 12 C 1.389693 0.000000 13 C 6.092910 5.538910 0.000000 14 C 7.444248 6.920792 1.387086 0.000000 15 C 8.428716 7.736580 2.402147 1.390039 0.000000 16 C 8.275149 7.394193 2.783494 2.414858 1.392771 17 C 7.090053 6.125941 2.419181 2.788245 2.404437 18 C 5.586162 4.523479 7.690884 8.818785 9.161356 19 O 6.829234 5.489293 6.289040 7.157841 7.058567 20 C 4.607130 3.736375 3.642010 4.704397 5.324960 21 N 4.713276 3.633025 4.569335 5.644379 6.094626 22 C 7.408784 6.078589 5.651232 6.336732 6.023075 23 H 3.712332 2.988258 2.639119 4.021761 4.810696 24 H 3.870818 3.409577 5.260900 6.487569 7.090793 25 H 3.396842 3.881003 6.239277 7.429063 8.361782 26 H 2.145335 3.390608 6.908475 8.154968 9.272751 27 H 1.083172 2.141586 6.722676 8.036758 9.071989 28 H 2.159641 1.082446 5.799102 7.147421 7.888227 29 H 5.385320 5.039976 1.084437 2.149720 3.388485 30 H 7.852680 7.493978 2.145174 1.083380 2.149758 31 H 9.461626 8.803286 3.383851 2.145853 1.084203 32 H 9.214828 8.260981 3.866955 3.395636 2.151002 33 H 7.221166 6.116840 3.393811 3.871343 3.394579 34 H 6.365660 5.380009 8.101431 9.137123 9.449587 35 H 6.155979 5.074420 8.495667 9.636390 9.906179 36 H 4.823596 3.938814 7.738848 8.938387 9.436148 37 H 7.142719 5.894188 4.740666 5.363661 5.098911 38 H 7.373360 6.025292 5.567233 6.279440 5.907106 39 H 8.482885 7.154204 6.430050 6.949531 6.465639 16 17 18 19 20 16 C 0.000000 17 C 1.383549 0.000000 18 C 8.448120 7.267102 0.000000 19 O 6.054203 4.999668 3.186262 0.000000 20 C 5.065664 4.104108 4.326625 3.910412 0.000000 21 N 5.602443 4.522854 3.225217 2.935372 1.168777 22 C 4.911364 3.989570 4.523991 1.395029 4.058353 23 H 4.581124 3.438322 5.895099 5.222105 2.777802 24 H 6.654193 5.469297 7.083470 6.728770 5.598032 25 H 8.285062 7.242217 8.319163 8.634875 6.635984 26 H 9.320369 8.257527 7.723053 8.833700 6.344660 27 H 8.982553 7.834906 5.591387 7.239228 4.878818 28 H 7.479120 6.209040 3.493888 4.793524 3.298999 29 H 3.867648 3.399127 7.630459 6.678163 3.526561 30 H 3.396765 3.871581 9.571692 8.097820 5.324416 31 H 2.148709 3.385026 10.135794 7.948871 6.285657 32 H 1.083480 2.140769 8.962847 6.303098 5.888002 33 H 2.153883 1.083272 6.858166 4.343864 4.337627 34 H 8.780470 7.700994 1.095229 3.480185 4.590416 35 H 9.090318 7.874616 1.094348 3.479508 5.290666 36 H 8.837494 7.626849 1.095744 4.083943 4.349488 37 H 4.106971 3.253886 4.830934 2.080984 3.328233 38 H 4.680672 3.671395 5.058313 2.071257 4.508394 39 H 5.316723 4.617493 5.165496 2.046064 4.949376 21 22 23 24 25 21 N 0.000000 22 C 3.397554 0.000000 23 H 3.330060 5.090945 0.000000 24 H 5.702843 6.753483 3.139744 0.000000 25 H 6.955600 8.799455 4.290734 2.476274 0.000000 26 H 6.666541 9.273232 4.859440 4.285372 2.476073 27 H 4.972711 7.930021 4.502903 4.953976 4.291220 28 H 2.948582 5.554980 3.403374 4.296290 4.963342 29 H 4.554822 6.240705 2.378117 5.045444 5.625010 30 H 6.359886 7.329295 4.700095 7.149019 7.782699 31 H 7.067934 6.849839 5.874898 8.103800 9.313999 32 H 6.298159 5.028005 5.537118 7.416433 9.190842 33 H 4.476347 3.259914 3.765078 5.403189 7.437964 34 H 3.536259 4.784033 6.559446 8.043749 9.227552 35 H 4.161522 4.863292 6.595741 7.389821 8.729594 36 H 3.398363 5.347458 5.762131 6.840450 7.778554 37 H 2.931777 1.101006 4.523408 6.623603 8.524724 38 H 3.929016 1.100530 4.908919 6.162532 8.371693 39 H 4.306120 1.096208 6.128685 7.797356 9.881379 26 27 28 29 30 26 H 0.000000 27 H 2.472751 0.000000 28 H 4.293676 2.484601 0.000000 29 H 6.055356 5.951272 5.380331 0.000000 30 H 8.374792 8.370793 7.756661 2.477676 0.000000 31 H 10.237867 10.082462 8.948273 4.283929 2.473678 32 H 10.312503 9.935921 8.297049 4.951060 4.290260 33 H 8.526000 7.998722 6.131489 4.283030 4.954667 34 H 8.500369 6.255307 4.314338 8.059147 9.849164 35 H 8.249684 6.210883 4.124500 8.480725 10.440300 36 H 6.930702 4.695464 2.887997 7.526146 9.617497 37 H 8.938544 7.643730 5.419449 5.351974 6.322805 38 H 9.120877 8.021570 5.662688 6.208986 7.326940 39 H 10.363504 8.971362 6.587678 7.097514 7.931286 31 32 33 34 35 31 H 0.000000 32 H 2.475051 0.000000 33 H 4.290610 2.484473 0.000000 34 H 10.369093 9.260055 7.336931 0.000000 35 H 10.887850 9.535263 7.344084 1.761109 0.000000 36 H 10.436626 9.454997 7.321922 1.761187 1.763989 37 H 5.927906 4.344590 2.767320 5.028691 5.377440 38 H 6.759359 4.752716 2.745655 5.503144 5.279893 39 H 7.174014 5.231805 3.872776 5.260930 5.421114 36 37 38 39 36 H 0.000000 37 H 5.526580 0.000000 38 H 5.813667 1.773109 0.000000 39 H 6.088647 1.775222 1.772879 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2789534 0.2153688 0.1455187 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2042.7317088141 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2042.7008498189 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46409374 A.U. after 7 cycles Convg = 0.8102D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13051284D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132113 0.000026878 0.000164124 2 16 0.000699855 -0.000110974 -0.000776142 3 7 0.000065746 0.000378413 -0.000849220 4 6 -0.000152301 0.000165547 -0.001074942 5 6 -0.000110784 -0.000118595 -0.001212317 6 13 -0.000998339 -0.001029957 0.000117703 7 8 -0.000038664 0.000197969 -0.000688885 8 6 0.000292276 0.000043958 -0.000009219 9 6 0.000355585 0.000078914 -0.000002544 10 6 0.000053161 0.000097473 0.000173048 11 6 -0.000414425 0.000060242 0.000387465 12 6 -0.000525013 0.000026141 0.000403624 13 6 0.000301603 -0.000156696 -0.001007745 14 6 0.000435413 0.000152338 -0.000004946 15 6 0.000115950 0.000434039 0.000705379 16 6 -0.000343937 0.000154698 0.000130257 17 6 -0.000492855 -0.000150234 -0.000894564 18 6 -0.000177817 -0.000212978 -0.000734862 19 8 -0.000042039 -0.000275587 -0.000313135 20 6 0.001036283 0.000524531 0.005657260 21 7 0.000309676 -0.000535595 -0.000084428 22 6 -0.000181727 0.000107691 0.000083319 23 1 0.000001236 0.000044551 -0.000029188 24 1 0.000047428 0.000003671 -0.000014167 25 1 0.000052771 0.000009951 -0.000012106 26 1 0.000011560 0.000011206 0.000011737 27 1 -0.000054629 0.000005642 0.000040697 28 1 -0.000062097 -0.000006510 0.000043911 29 1 0.000036117 -0.000018955 -0.000109770 30 1 0.000061701 0.000020718 0.000020359 31 1 0.000033341 0.000065899 0.000116908 32 1 -0.000040261 0.000016649 0.000045093 33 1 -0.000065295 -0.000017972 -0.000082826 34 1 0.000029231 -0.000002182 -0.000062793 35 1 -0.000074926 -0.000033829 -0.000095270 36 1 0.000020339 -0.000000187 -0.000078532 37 1 -0.000001678 -0.000019601 -0.000012407 38 1 -0.000039868 0.000053160 -0.000012783 39 1 -0.000010503 0.000009571 0.000061908 ------------------------------------------------------------------- Cartesian Forces: Max 0.005657260 RMS 0.000629059 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000005742 Magnitude of corrector gradient = 0.0067072924 Magnitude of analytic gradient = 0.0068043132 Magnitude of difference = 0.0008310871 Angle between gradients (degrees)= 7.0048 Pt 70 Step number 5 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17192 NET REACTION COORDINATE UP TO THIS POINT = 4.99874 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.868612 -1.403555 -0.611030 2 16 0 1.157397 -0.018433 -1.506564 3 7 0 -0.495117 -0.026153 -1.160759 4 6 0 -1.001635 -0.808977 -0.282588 5 6 0 -2.435669 -0.813055 -0.013510 6 13 0 1.267576 2.564211 0.443584 7 8 0 1.739812 1.215508 -0.816137 8 6 0 1.716108 -2.659385 -1.191618 9 6 0 2.254083 -3.765578 -0.550884 10 6 0 2.949237 -3.602114 0.643185 11 6 0 3.103762 -2.339124 1.202233 12 6 0 2.556796 -1.223982 0.578851 13 6 0 -2.946819 -1.695320 0.940064 14 6 0 -4.314822 -1.761971 1.159707 15 6 0 -5.170876 -0.942523 0.433273 16 6 0 -4.661694 -0.039386 -0.496859 17 6 0 -3.298004 0.029140 -0.720037 18 6 0 2.942458 3.243526 1.164002 19 8 0 0.153551 3.626344 -0.325767 20 6 0 -0.339571 0.588086 2.102406 21 7 0 0.312530 1.431018 1.619722 22 6 0 -1.164687 3.402094 -0.723271 23 1 0 -0.399079 -1.527778 0.278606 24 1 0 1.184833 -2.772441 -2.131367 25 1 0 2.139821 -4.750250 -0.987739 26 1 0 3.377737 -4.465936 1.137778 27 1 0 3.646190 -2.217768 2.131901 28 1 0 2.661335 -0.234599 1.005257 29 1 0 -2.268647 -2.316729 1.514458 30 1 0 -4.712892 -2.449225 1.896537 31 1 0 -6.240872 -1.000689 0.598021 32 1 0 -5.332563 0.607201 -1.049796 33 1 0 -2.881802 0.722183 -1.441102 34 1 0 2.753496 3.970250 1.961313 35 1 0 3.549701 3.748226 0.406326 36 1 0 3.557324 2.446346 1.596556 37 1 0 -1.722241 2.785421 -0.001423 38 1 0 -1.213716 2.891064 -1.696727 39 1 0 -1.691119 4.358354 -0.823718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796210 0.000000 3 N 2.790457 1.688325 0.000000 4 C 2.949528 2.604707 1.280843 0.000000 5 C 4.385494 3.971241 2.387705 1.459066 0.000000 6 Al 4.149291 3.238096 3.520083 4.129775 5.032780 7 O 2.630237 1.529217 2.579804 3.449456 4.711042 8 C 1.391923 2.717716 3.438660 3.411227 4.694052 9 C 2.394026 4.019595 4.681170 4.406038 5.567758 10 C 2.752175 4.546964 5.282545 4.926262 6.099779 11 C 2.385122 4.063438 4.887278 4.626048 5.873006 12 C 1.386240 2.785790 3.711497 3.684663 5.044250 13 C 5.067484 5.063846 3.634614 2.462564 1.396055 14 C 6.441959 6.331991 4.794557 3.737060 2.409999 15 C 7.131446 6.683110 5.024281 4.232359 2.774480 16 C 6.672248 5.906079 4.219159 3.746227 2.405697 17 C 5.362688 4.524543 2.837864 2.483367 1.397174 18 C 5.089130 4.578072 5.283203 5.837061 6.838613 19 O 5.321906 3.960604 3.802461 4.583491 5.148769 20 C 4.025599 3.953916 3.324114 2.842237 3.291493 21 N 3.928416 3.548010 3.241406 3.219222 3.905881 22 C 5.683992 4.207806 3.520312 4.237205 4.459443 23 H 2.439121 2.808483 2.082276 1.093017 2.178040 24 H 2.157041 2.824127 3.362500 3.471860 4.629529 25 H 3.378732 4.860497 5.412017 5.089166 6.114387 26 H 3.835879 5.630519 6.324076 5.879599 6.961658 27 H 3.368441 4.926418 5.726710 5.423719 6.600380 28 H 2.146451 2.935610 3.833831 3.925023 5.229908 29 H 4.740095 5.113367 3.943214 2.666085 2.150260 30 H 7.120219 7.207645 5.745256 4.605695 3.392798 31 H 8.209010 7.754257 6.087424 5.316186 3.858594 32 H 7.489498 6.536026 4.879993 4.620726 3.388659 33 H 5.270124 4.107058 2.516916 2.687310 2.143364 34 H 6.023102 5.521168 6.022629 6.478975 7.328531 35 H 5.513793 4.854893 5.749977 6.477450 7.536988 36 H 4.748360 4.632941 5.489837 5.908673 7.009420 37 H 5.550979 4.291779 3.279457 3.676687 3.668535 38 H 5.396595 3.758126 3.051852 3.966746 4.248163 39 H 6.776173 5.266554 4.557183 5.241138 5.287179 6 7 8 9 10 6 Al 0.000000 7 O 1.904968 0.000000 8 C 5.491905 3.893114 0.000000 9 C 6.482930 5.014584 1.386946 0.000000 10 C 6.394637 5.177046 2.403299 1.391316 0.000000 11 C 5.290540 4.309244 2.785440 2.414569 1.389805 12 C 4.003847 2.926528 2.429341 2.797793 2.411153 13 C 6.012588 5.789790 5.216932 5.792950 6.203827 14 C 7.098721 7.030500 6.534998 7.077505 7.511290 15 C 7.331504 7.346818 7.281376 8.004263 8.547147 16 C 6.543653 6.531154 6.929895 7.855915 8.480507 17 C 5.350245 5.176514 5.708930 6.727122 7.353394 18 C 1.945688 3.078988 6.472808 7.248602 6.865427 19 O 1.720778 2.927254 6.534651 7.687875 7.810591 20 C 3.039685 3.638048 5.061865 5.720261 5.522985 21 N 1.891967 2.831429 5.158009 5.956993 5.765264 22 C 2.824802 3.636743 6.727545 7.943125 8.237142 23 H 4.421463 3.646771 2.813558 3.568623 3.955630 24 H 5.925965 4.235748 1.085432 2.151173 3.391109 25 H 7.504054 5.981615 2.143085 1.083271 2.152506 26 H 7.372763 6.227309 3.383892 2.145852 1.083708 27 H 5.601387 4.910457 3.868594 3.395734 2.149054 28 H 3.176692 2.503895 3.405775 3.880109 3.399139 29 H 6.121700 5.828903 4.828927 5.178792 5.444046 30 H 7.937985 7.901029 7.135328 7.500759 7.849093 31 H 8.313192 8.402541 8.322717 9.007156 9.551312 32 H 7.044281 7.102332 7.770101 8.770821 9.443131 33 H 4.915531 4.689697 5.712969 6.878212 7.552801 34 H 2.547236 4.041088 7.414123 8.148840 7.688724 35 H 2.571259 3.344365 6.853682 7.684538 7.378628 36 H 2.566356 3.261810 6.101842 6.700592 6.153255 37 H 3.030837 3.887699 6.548643 7.683010 7.939700 38 H 3.293110 3.508028 6.296546 7.592725 8.060194 39 H 3.684954 4.652830 7.809815 9.035338 9.330261 11 12 13 14 15 11 C 0.000000 12 C 1.389718 0.000000 13 C 6.090381 5.535559 0.000000 14 C 7.441122 6.917078 1.387126 0.000000 15 C 8.426827 7.734167 2.402076 1.389974 0.000000 16 C 8.275144 7.393715 2.783462 2.414918 1.392863 17 C 7.091290 6.126672 2.419304 2.788447 2.404559 18 C 5.585110 4.522142 7.689339 8.816072 9.158775 19 O 6.828274 5.488131 6.287665 7.155901 7.056927 20 C 4.608189 3.740823 3.655506 4.713180 5.335755 21 N 4.709484 3.628935 4.567196 5.640849 6.091724 22 C 7.408698 6.078285 5.650337 6.335339 6.021864 23 H 3.712312 2.986577 2.637532 4.020476 4.810040 24 H 3.870780 3.409588 5.259698 6.488330 7.093731 25 H 3.396864 3.881061 6.238824 7.429923 8.364470 26 H 2.145355 3.390665 6.907634 8.153978 9.273055 27 H 1.083161 2.141577 6.720208 8.033096 9.069302 28 H 2.159529 1.082419 5.795631 7.143072 7.884913 29 H 5.381520 5.035311 1.084433 2.149520 3.388265 30 H 7.848200 7.489051 2.145280 1.083373 2.149661 31 H 9.459316 8.800523 3.383828 2.145859 1.084166 32 H 9.215424 8.261217 3.866901 3.395685 2.151112 33 H 7.223973 6.119323 3.393892 3.871534 3.394760 34 H 6.364518 5.378656 8.101557 9.135757 9.448065 35 H 6.155335 5.073310 8.492458 9.632267 9.902137 36 H 4.823062 3.938031 7.738750 8.937083 9.434995 37 H 7.141432 5.892554 4.739517 5.361759 5.097019 38 H 7.375598 6.027323 5.566977 6.279077 5.906979 39 H 8.482427 7.153633 6.429206 6.948106 6.464367 16 17 18 19 20 16 C 0.000000 17 C 1.383530 0.000000 18 C 8.447432 7.268098 0.000000 19 O 6.054208 5.000856 3.184959 0.000000 20 C 5.082386 4.126855 4.324775 3.920486 0.000000 21 N 5.602224 4.525008 3.226358 2.937628 1.169938 22 C 4.911630 3.990973 4.522786 1.395009 4.072335 23 H 4.581107 3.438757 5.891956 5.218778 2.794042 24 H 6.657558 5.471429 7.081000 6.728163 5.616207 25 H 8.288173 7.244596 8.317131 8.634280 6.647873 26 H 9.321954 8.259703 7.721784 8.833024 6.347599 27 H 8.982019 7.836069 5.590867 7.238252 4.874421 28 H 7.478049 6.209663 3.493076 4.792440 3.299391 29 H 3.867604 3.399360 7.628556 6.676345 3.536236 30 H 3.396806 3.871778 9.568093 8.095273 5.328562 31 H 2.148643 3.385011 10.132485 7.946790 6.293865 32 H 1.083457 2.140637 8.962538 6.303720 5.904804 33 H 2.153973 1.083267 6.860448 4.346434 4.363184 34 H 8.780937 7.703418 1.095235 3.479759 4.585413 35 H 9.087836 7.873459 1.094321 3.476298 5.290521 36 H 8.838185 7.629221 1.095746 4.083306 4.346816 37 H 4.106747 3.255229 4.829855 2.081093 3.341580 38 H 4.681429 3.672708 5.057844 2.071132 4.527831 39 H 5.317074 4.618974 5.163711 2.046119 4.960223 21 22 23 24 25 21 N 0.000000 22 C 3.399549 0.000000 23 H 3.325576 5.088571 0.000000 24 H 5.700934 6.754840 3.141008 0.000000 25 H 6.953123 8.800593 4.293479 2.476210 0.000000 26 H 6.663469 9.273781 4.861613 4.285331 2.476104 27 H 4.968828 7.929653 4.502776 4.953927 4.291242 28 H 2.944270 5.554439 3.400952 4.296407 4.963377 29 H 4.551831 6.239479 2.375933 5.042443 5.622953 30 H 6.355138 7.327420 4.698483 7.149240 7.782894 31 H 7.064287 6.848209 5.874214 8.107389 9.317181 32 H 6.298577 5.028840 5.537332 7.420797 9.194708 33 H 4.480496 3.262773 3.766116 5.406142 7.441086 34 H 3.538743 4.783509 6.557329 8.042053 9.226084 35 H 4.161858 4.860170 6.591312 7.385904 8.726698 36 H 3.400017 5.347191 5.760537 6.838264 7.776817 37 H 2.933055 1.101008 4.520272 6.624015 8.524944 38 H 3.931920 1.100532 4.908334 6.165812 8.374877 39 H 4.307472 1.096200 6.126258 7.799313 9.882797 26 27 28 29 30 26 H 0.000000 27 H 2.472773 0.000000 28 H 4.293601 2.484396 0.000000 29 H 6.053315 5.947800 5.375804 0.000000 30 H 8.372640 8.365598 7.751011 2.477473 0.000000 31 H 10.238013 10.079091 8.944385 4.283736 2.473687 32 H 10.314626 9.935877 8.296642 4.950995 4.290293 33 H 8.529303 8.001521 6.134042 4.283256 4.954852 34 H 8.499242 6.254404 4.313153 8.059014 9.846868 35 H 8.248457 6.211280 4.124415 8.477311 10.435496 36 H 6.929817 4.695577 2.887887 7.525660 9.615252 37 H 8.938105 7.642187 5.417533 5.350550 6.320424 38 H 9.123667 8.023543 5.664495 6.208518 7.326286 39 H 10.363825 8.970392 6.586670 7.096291 7.929315 31 32 33 34 35 31 H 0.000000 32 H 2.475003 0.000000 33 H 4.290649 2.484466 0.000000 34 H 10.366652 9.260736 7.340501 0.000000 35 H 10.883210 9.533149 7.343988 1.761028 0.000000 36 H 10.434739 9.455989 7.325466 1.761100 1.763972 37 H 5.925537 4.344899 2.770236 5.028756 5.374629 38 H 6.758987 4.753887 2.748072 5.503151 5.277092 39 H 7.172234 5.232817 3.875646 5.259433 5.417699 36 37 38 39 36 H 0.000000 37 H 5.526511 0.000000 38 H 5.814320 1.773080 0.000000 39 H 6.087665 1.775179 1.772850 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2788309 0.2152688 0.1455533 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2042.3293659424 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2042.2985188365 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46440887 A.U. after 10 cycles Convg = 0.8009D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13199473D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 114 vectors produced by pass 0 Test12= 3.68D-10 1.00D-07 XBig12= 1.26D-01 1.05D-01. AX will form 114 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 1 Test12= 3.68D-10 1.00D-07 XBig12= 4.08D-02 3.83D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 2 Test12= 3.68D-10 1.00D-07 XBig12= 7.75D-04 5.05D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 3 Test12= 3.68D-10 1.00D-07 XBig12= 8.49D-06 3.70D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 4 Test12= 3.68D-10 1.00D-07 XBig12= 7.41D-08 3.43D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 65 vectors produced by pass 5 Test12= 3.68D-10 1.00D-07 XBig12= 5.96D-10 2.12D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 6 Test12= 3.68D-10 1.00D-07 XBig12= 4.19D-12 1.65D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 640 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126229 0.000055610 0.000158980 2 16 0.000619944 -0.000099309 -0.000723615 3 7 0.000100294 0.000309612 -0.000875990 4 6 -0.000127285 0.000247039 -0.000919166 5 6 -0.000096026 -0.000063816 -0.001042527 6 13 -0.000910393 -0.001043538 0.000007965 7 8 -0.000041889 0.000129246 -0.000634171 8 6 0.000255945 0.000072526 0.000001327 9 6 0.000341881 0.000091848 0.000003508 10 6 0.000024937 0.000094677 0.000188715 11 6 -0.000401955 0.000065414 0.000379082 12 6 -0.000525290 0.000043982 0.000331437 13 6 0.000281111 -0.000075216 -0.000891504 14 6 0.000435051 0.000160411 -0.000040894 15 6 0.000135740 0.000380071 0.000573001 16 6 -0.000210870 0.000134007 0.000105571 17 6 -0.000428650 -0.000112857 -0.000771537 18 6 -0.000244626 -0.000255100 -0.000618696 19 8 -0.000116024 -0.000300847 -0.000229469 20 6 0.002268104 0.002073480 0.004208941 21 7 -0.000954046 -0.002153677 0.000951542 22 6 -0.000194655 0.000073115 0.000059296 23 1 -0.000006705 0.000054522 -0.000069779 24 1 0.000050622 0.000001215 -0.000024174 25 1 0.000061705 0.000007266 -0.000016819 26 1 0.000018363 0.000006611 0.000018822 27 1 -0.000061164 0.000007067 0.000056074 28 1 -0.000082139 0.000004275 0.000056179 29 1 0.000064488 -0.000037615 -0.000129279 30 1 0.000077267 0.000021258 0.000031124 31 1 0.000006524 0.000072861 0.000148044 32 1 -0.000060226 0.000029976 0.000052981 33 1 -0.000078626 -0.000015237 -0.000115500 34 1 0.000025526 0.000003112 -0.000062703 35 1 -0.000070134 -0.000028839 -0.000126196 36 1 0.000022018 -0.000011649 -0.000087219 37 1 0.000003641 -0.000015488 0.000000041 38 1 -0.000043312 0.000054312 -0.000013774 39 1 -0.000012918 0.000019680 0.000060381 ------------------------------------------------------------------- Cartesian Forces: Max 0.004208941 RMS 0.000613745 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0014454833 Current lowest Hessian eigenvalue = 0.0000078709 Pt 71 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.868580 -1.403515 -0.611004 2 16 0 1.157393 -0.018444 -1.506589 3 7 0 -0.495063 -0.026139 -1.160919 4 6 0 -1.001624 -0.808770 -0.282585 5 6 0 -2.435646 -0.812926 -0.013557 6 13 0 1.267509 2.564054 0.443589 7 8 0 1.739780 1.215457 -0.816093 8 6 0 1.716159 -2.659347 -1.191607 9 6 0 2.254178 -3.765533 -0.550868 10 6 0 2.949232 -3.602086 0.643273 11 6 0 3.103638 -2.339087 1.202351 12 6 0 2.556628 -1.223953 0.578924 13 6 0 -2.946718 -1.695289 0.939924 14 6 0 -4.314685 -1.761948 1.159680 15 6 0 -5.170819 -0.942450 0.433392 16 6 0 -4.661667 -0.039379 -0.496831 17 6 0 -3.298035 0.029157 -0.720147 18 6 0 2.942363 3.243419 1.163851 19 8 0 0.153475 3.626228 -0.325702 20 6 0 -0.339248 0.588187 2.101916 21 7 0 0.312521 1.430888 1.620241 22 6 0 -1.164771 3.402087 -0.723225 23 1 0 -0.399067 -1.527691 0.278394 24 1 0 1.185066 -2.772429 -2.131467 25 1 0 2.140109 -4.750188 -0.987827 26 1 0 3.377796 -4.465891 1.137869 27 1 0 3.645832 -2.217724 2.132167 28 1 0 2.660820 -0.234610 1.005531 29 1 0 -2.268393 -2.316929 1.513920 30 1 0 -4.712575 -2.449151 1.896662 31 1 0 -6.240775 -1.000274 0.598686 32 1 0 -5.332667 0.607303 -1.049534 33 1 0 -2.882065 0.722030 -1.441532 34 1 0 2.753765 3.970317 1.961078 35 1 0 3.549202 3.747982 0.405705 36 1 0 3.557492 2.446278 1.596103 37 1 0 -1.722211 2.785181 -0.001493 38 1 0 -1.213877 2.891423 -1.696858 39 1 0 -1.691218 4.358389 -0.823269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796185 0.000000 3 N 2.790408 1.688241 0.000000 4 C 2.949517 2.604641 1.280854 0.000000 5 C 4.385441 3.971180 2.387746 1.459044 0.000000 6 Al 4.149102 3.237995 3.519972 4.129435 5.032527 7 O 2.630146 1.529206 2.579726 3.449265 4.710900 8 C 1.391922 2.717683 3.438638 3.411349 4.694098 9 C 2.394041 4.019579 4.681192 4.406208 5.567857 10 C 2.752224 4.546987 5.282583 4.926367 6.099816 11 C 2.385146 4.063448 4.887272 4.626023 5.872927 12 C 1.386212 2.785763 3.711420 3.684527 5.044084 13 C 5.067307 5.063690 3.634586 2.462485 1.396025 14 C 6.441783 6.331859 4.794552 3.736984 2.409963 15 C 7.131373 6.683082 5.024356 4.232337 2.774476 16 C 6.672182 5.906056 4.219215 3.746168 2.405639 17 C 5.362683 4.524555 2.837955 2.483362 1.397172 18 C 5.088921 4.577894 5.283035 5.836733 6.838363 19 O 5.321776 3.960553 3.802364 4.583157 5.148502 20 C 4.025086 3.953384 3.323818 2.841844 3.291387 21 N 3.928564 3.548442 3.241909 3.219285 3.905947 22 C 5.683979 4.207865 3.520343 4.236992 4.459269 23 H 2.438989 2.808301 2.082185 1.092986 2.178021 24 H 2.157064 2.824123 3.362575 3.472166 4.629768 25 H 3.378749 4.860478 5.412091 5.089462 6.114635 26 H 3.835940 5.630553 6.324149 5.879757 6.961756 27 H 3.368464 4.926430 5.726646 5.423563 6.600149 28 H 2.146432 2.935604 3.833610 3.924589 5.229432 29 H 4.739638 5.112975 3.942991 2.665834 2.150159 30 H 7.119926 7.207425 5.745189 4.605553 3.392724 31 H 8.208994 7.754292 6.087557 5.316202 3.858620 32 H 7.489570 6.536156 4.880171 4.620758 3.388662 33 H 5.270326 4.107280 2.517196 2.687483 2.143477 34 H 6.023058 5.521171 6.022741 6.478939 7.328614 35 H 5.513266 4.854233 5.749294 6.476709 7.536316 36 H 4.748120 4.632712 5.489737 5.908498 7.009359 37 H 5.550717 4.291590 3.279281 3.676241 3.668175 38 H 5.396953 3.758517 3.052227 3.966945 4.248344 39 H 6.776190 5.266705 4.557289 5.240937 5.286994 6 7 8 9 10 6 Al 0.000000 7 O 1.904876 0.000000 8 C 5.491727 3.893029 0.000000 9 C 6.482756 5.014500 1.386960 0.000000 10 C 6.394478 5.176993 2.403334 1.391327 0.000000 11 C 5.290357 4.309178 2.785444 2.414562 1.389811 12 C 4.003641 2.926438 2.429305 2.797773 2.411181 13 C 6.012325 5.789585 5.216824 5.792900 6.203717 14 C 7.098449 7.030304 6.534903 7.077449 7.511144 15 C 7.331285 7.346711 7.281403 8.004320 8.547102 16 C 6.543499 6.531084 6.929906 7.855956 8.480477 17 C 5.350157 5.176495 5.708982 6.727213 7.353448 18 C 1.945624 3.078801 6.472589 7.248398 6.865275 19 O 1.720783 2.927228 6.534541 7.687769 7.810487 20 C 3.039040 3.637390 5.061469 5.719965 5.522692 21 N 1.892241 2.831820 5.158169 5.957058 5.765201 22 C 2.824843 3.636810 6.727564 7.943153 8.237158 23 H 4.421214 3.646564 2.813491 3.568658 3.955675 24 H 5.925855 4.235700 1.085442 2.151174 3.391135 25 H 7.503899 5.981528 2.143099 1.083277 2.152511 26 H 7.372615 6.227261 3.383947 2.145892 1.083720 27 H 5.601171 4.910398 3.868610 3.395746 2.149073 28 H 3.176415 2.503862 3.405753 3.880098 3.399163 29 H 6.121454 5.828564 4.828434 5.178363 5.443644 30 H 7.937572 7.900714 7.135139 7.500594 7.848792 31 H 8.312810 8.402399 8.322888 9.007350 9.551316 32 H 7.044190 7.102384 7.770273 8.771008 9.443221 33 H 4.915862 4.689999 5.713128 6.878407 7.553040 34 H 2.547412 4.041052 7.414074 8.148794 7.688700 35 H 2.570845 3.343723 6.853124 7.684076 7.378340 36 H 2.566356 3.261547 6.101576 6.700351 6.153094 37 H 3.030746 3.887543 6.548408 7.682795 7.939477 38 H 3.293320 3.508375 6.296939 7.593139 8.060605 39 H 3.684920 4.652937 7.809898 9.035400 9.330257 11 12 13 14 15 11 C 0.000000 12 C 1.389750 0.000000 13 C 6.090169 5.535278 0.000000 14 C 7.440863 6.916767 1.387109 0.000000 15 C 8.426657 7.733943 2.402076 1.389978 0.000000 16 C 8.275013 7.393528 2.783406 2.414885 1.392870 17 C 7.091263 6.126578 2.419292 2.788438 2.404577 18 C 5.584968 4.521985 7.689100 8.815808 9.158537 19 O 6.828133 5.487965 6.287412 7.155646 7.056710 20 C 4.607778 3.740248 3.655596 4.713284 5.335813 21 N 4.709319 3.628849 4.567105 5.640688 6.091664 22 C 7.408660 6.078211 5.650189 6.335184 6.021727 23 H 3.712278 2.986421 2.637468 4.020399 4.810005 24 H 3.870794 3.409572 5.259783 6.488451 7.093984 25 H 3.396862 3.881047 6.238945 7.430056 8.364712 26 H 2.145370 3.390707 6.907597 8.153898 9.273066 27 H 1.083172 2.141614 6.719829 8.032640 9.068931 28 H 2.159549 1.082428 5.795030 7.142423 7.884349 29 H 5.381104 5.034843 1.084450 2.149605 3.388335 30 H 7.847763 7.488582 2.145206 1.083377 2.149720 31 H 9.459117 8.800268 3.383829 2.145853 1.084191 32 H 9.215392 8.261136 3.866863 3.395625 2.151046 33 H 7.224209 6.119516 3.393957 3.871544 3.394736 34 H 6.364484 5.378630 8.101688 9.135869 9.448182 35 H 6.155127 5.073002 8.491853 9.631642 9.901500 36 H 4.822939 3.937890 7.738727 8.937047 9.434978 37 H 7.141162 5.892242 4.739229 5.361495 5.096789 38 H 7.375947 6.027621 5.567161 6.279227 5.907110 39 H 8.482333 7.153523 6.429008 6.947892 6.464188 16 17 18 19 20 16 C 0.000000 17 C 1.383495 0.000000 18 C 8.447242 7.267978 0.000000 19 O 6.054053 5.000744 3.184840 0.000000 20 C 5.082384 4.126861 4.324257 3.919924 0.000000 21 N 5.602341 4.525305 3.226396 2.937943 1.169170 22 C 4.911540 3.990925 4.522696 1.395004 4.071970 23 H 4.581026 3.438732 5.891747 5.218536 2.793877 24 H 6.657768 5.471646 7.080794 6.728134 5.615942 25 H 8.288362 7.244805 8.316915 8.634204 6.647704 26 H 9.321975 8.259807 7.721641 8.832932 6.347402 27 H 8.981723 7.835909 5.590760 7.238057 4.873902 28 H 7.477568 6.209307 3.492995 4.792184 3.298403 29 H 3.867572 3.399314 7.628368 6.676134 3.536529 30 H 3.396822 3.871773 9.567677 8.094911 5.328559 31 H 2.148734 3.385079 10.132046 7.946411 6.293721 32 H 1.083476 2.140672 8.962383 6.303618 5.904764 33 H 2.153877 1.083282 6.860713 4.346717 4.363469 34 H 8.781094 7.703636 1.095226 3.479837 4.585343 35 H 9.087191 7.872856 1.094359 3.475736 5.289752 36 H 8.838181 7.629269 1.095747 4.083253 4.346600 37 H 4.106568 3.255051 4.829727 2.081026 3.341212 38 H 4.681552 3.672908 5.057854 2.071149 4.527754 39 H 5.317001 4.618956 5.163514 2.046100 4.959733 21 22 23 24 25 21 N 0.000000 22 C 3.399978 0.000000 23 H 3.325673 5.088443 0.000000 24 H 5.701274 6.754963 3.141064 0.000000 25 H 6.953258 8.800672 4.293625 2.476197 0.000000 26 H 6.663377 9.273816 4.861730 4.285375 2.476141 27 H 4.968441 7.929530 4.502647 4.953952 4.291262 28 H 2.943851 5.554215 3.400544 4.296410 4.963372 29 H 4.551764 6.239386 2.375668 5.042093 5.622666 30 H 6.354739 7.327190 4.698322 7.149301 7.782951 31 H 7.063980 6.847923 5.874207 8.107859 9.317623 32 H 6.298742 5.028783 5.537328 7.421187 9.195048 33 H 4.481330 3.263092 3.766254 5.406367 7.441320 34 H 3.539003 4.783648 6.557428 8.042037 9.226040 35 H 4.161746 4.859595 6.590733 7.385265 8.726188 36 H 3.400211 5.347207 5.760481 6.837988 7.776553 37 H 2.933303 1.101004 4.519946 6.623903 8.524797 38 H 3.932709 1.100522 4.908574 6.166282 8.375331 39 H 4.307665 1.096207 6.126112 7.799549 9.882931 26 27 28 29 30 26 H 0.000000 27 H 2.472797 0.000000 28 H 4.293636 2.484412 0.000000 29 H 6.053008 5.947279 5.375095 0.000000 30 H 8.372402 8.364926 7.750178 2.477499 0.000000 31 H 10.238073 10.078628 8.943721 4.283813 2.473739 32 H 10.314757 9.935666 8.296261 4.950980 4.290280 33 H 8.529577 8.001682 6.134073 4.283288 4.954866 34 H 8.499217 6.254351 4.313133 8.059248 9.846825 35 H 8.248221 6.211253 4.124324 8.476774 10.434768 36 H 6.929671 4.695539 2.887898 7.525678 9.615070 37 H 8.937912 7.641823 5.417029 5.350357 6.320087 38 H 9.124100 8.023814 5.664650 6.208706 7.326392 39 H 10.363826 8.970171 6.586379 7.096158 7.929012 31 32 33 34 35 31 H 0.000000 32 H 2.474993 0.000000 33 H 4.290659 2.484407 0.000000 34 H 10.366515 9.260887 7.341097 0.000000 35 H 10.882409 9.532533 7.343696 1.761062 0.000000 36 H 10.434539 9.456012 7.325855 1.761216 1.763959 37 H 5.925141 4.344760 2.770482 5.028976 5.374067 38 H 6.759033 4.754016 2.748511 5.503334 5.276493 39 H 7.171868 5.232781 3.876013 5.259378 5.417100 36 37 38 39 36 H 0.000000 37 H 5.526521 0.000000 38 H 5.814439 1.773120 0.000000 39 H 6.087568 1.775179 1.772851 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2788420 0.2152746 0.1455593 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2042.3669904778 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2042.3361424249 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46441082 A.U. after 7 cycles Convg = 0.8588D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13183395D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130709 0.000012906 0.000133004 2 16 0.000635761 -0.000110674 -0.000768417 3 7 0.000053332 0.000341199 -0.000860736 4 6 -0.000095051 0.000193270 -0.000974493 5 6 -0.000101410 -0.000060222 -0.001089382 6 13 -0.000962448 -0.001056156 0.000068552 7 8 0.000009312 0.000186854 -0.000627432 8 6 0.000294430 0.000031106 -0.000016578 9 6 0.000339836 0.000087979 -0.000001087 10 6 0.000033381 0.000113289 0.000174602 11 6 -0.000431404 0.000075711 0.000373383 12 6 -0.000479643 0.000021399 0.000405697 13 6 0.000292773 -0.000096311 -0.000885052 14 6 0.000401831 0.000148678 -0.000004485 15 6 0.000154780 0.000391026 0.000616862 16 6 -0.000341926 0.000148996 0.000111858 17 6 -0.000409127 -0.000105804 -0.000799302 18 6 -0.000189393 -0.000227044 -0.000655788 19 8 -0.000102247 -0.000326170 -0.000223362 20 6 0.001336896 0.000865184 0.004932053 21 7 -0.000017057 -0.000900743 0.000214666 22 6 -0.000199209 0.000103488 0.000067270 23 1 -0.000008145 0.000048892 -0.000039089 24 1 0.000055116 0.000006432 -0.000008532 25 1 0.000058546 0.000012711 -0.000010026 26 1 0.000007868 0.000019314 0.000010768 27 1 -0.000061331 0.000008264 0.000039782 28 1 -0.000057502 -0.000006529 0.000045952 29 1 0.000035653 -0.000015949 -0.000116139 30 1 0.000065218 0.000023811 0.000019003 31 1 0.000028361 0.000066539 0.000120069 32 1 -0.000041907 0.000018047 0.000046198 33 1 -0.000070116 -0.000017386 -0.000086165 34 1 0.000024722 -0.000008558 -0.000064602 35 1 -0.000071508 -0.000031986 -0.000102894 36 1 0.000016389 0.000000838 -0.000080576 37 1 -0.000011995 -0.000021697 -0.000009730 38 1 -0.000045631 0.000045673 -0.000015679 39 1 -0.000016443 0.000013624 0.000059831 ------------------------------------------------------------------- Cartesian Forces: Max 0.004932053 RMS 0.000575262 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000355 Magnitude of corrector gradient = 0.0061943587 Magnitude of analytic gradient = 0.0062224114 Magnitude of difference = 0.0001564798 Angle between gradients (degrees)= 1.4208 Pt 71 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.868596 -1.403531 -0.611015 2 16 0 1.157399 -0.018437 -1.506620 3 7 0 -0.495072 -0.026126 -1.160997 4 6 0 -1.001613 -0.808770 -0.282659 5 6 0 -2.435650 -0.812875 -0.013565 6 13 0 1.267469 2.563973 0.443606 7 8 0 1.739853 1.215469 -0.816097 8 6 0 1.716225 -2.659360 -1.191629 9 6 0 2.254216 -3.765532 -0.550868 10 6 0 2.949216 -3.602060 0.643286 11 6 0 3.103576 -2.339077 1.202388 12 6 0 2.556633 -1.223956 0.578955 13 6 0 -2.946714 -1.695241 0.939937 14 6 0 -4.314674 -1.761930 1.159705 15 6 0 -5.170794 -0.942435 0.433413 16 6 0 -4.661717 -0.039368 -0.496830 17 6 0 -3.298053 0.029186 -0.720152 18 6 0 2.942354 3.243398 1.163802 19 8 0 0.153407 3.626136 -0.325638 20 6 0 -0.339163 0.588190 2.101767 21 7 0 0.312559 1.430959 1.620439 22 6 0 -1.164833 3.402106 -0.723225 23 1 0 -0.399089 -1.527721 0.278306 24 1 0 1.185195 -2.772420 -2.131513 25 1 0 2.140229 -4.750187 -0.987832 26 1 0 3.377774 -4.465845 1.137896 27 1 0 3.645722 -2.217715 2.132223 28 1 0 2.660891 -0.234624 1.005555 29 1 0 -2.268387 -2.316921 1.513860 30 1 0 -4.712554 -2.449111 1.896701 31 1 0 -6.240732 -1.000204 0.598789 32 1 0 -5.332728 0.607312 -1.049507 33 1 0 -2.882133 0.722024 -1.441590 34 1 0 2.753805 3.970311 1.961011 35 1 0 3.549078 3.747942 0.405552 36 1 0 3.557560 2.446297 1.595998 37 1 0 -1.722332 2.785123 -0.001590 38 1 0 -1.213965 2.891535 -1.696912 39 1 0 -1.691267 4.358430 -0.823154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796217 0.000000 3 N 2.790457 1.688247 0.000000 4 C 2.949518 2.604619 1.280856 0.000000 5 C 4.385471 3.971190 2.387764 1.459072 0.000000 6 Al 4.149056 3.237953 3.519931 4.129357 5.032415 7 O 2.630170 1.529247 2.579807 3.449309 4.710951 8 C 1.391917 2.717715 3.438705 3.411386 4.694188 9 C 2.394028 4.019601 4.681239 4.406223 5.567919 10 C 2.752188 4.546983 5.282599 4.926347 6.099818 11 C 2.385131 4.063458 4.887289 4.625989 5.872891 12 C 1.386244 2.785813 3.711487 3.684545 5.044102 13 C 5.067323 5.063700 3.634614 2.462517 1.396038 14 C 6.441795 6.331875 4.794583 3.737017 2.409979 15 C 7.131371 6.683078 5.024355 4.232339 2.774453 16 C 6.672253 5.906118 4.219268 3.746226 2.405666 17 C 5.362727 4.524583 2.837975 2.483386 1.397165 18 C 5.088898 4.577858 5.283028 5.836711 6.838310 19 O 5.321735 3.960509 3.802285 4.583046 5.148342 20 C 4.024965 3.953246 3.323751 2.841800 3.291333 21 N 3.928737 3.548662 3.242183 3.219505 3.906074 22 C 5.684051 4.207919 3.520369 4.237005 4.459222 23 H 2.438998 2.808301 2.082208 1.092981 2.178020 24 H 2.157036 2.824125 3.362637 3.472220 4.629906 25 H 3.378740 4.860510 5.412167 5.089520 6.114760 26 H 3.835893 5.630539 6.324156 5.879728 6.961749 27 H 3.368446 4.926434 5.726651 5.423514 6.600081 28 H 2.146480 2.935685 3.833735 3.924675 5.229504 29 H 4.739620 5.112958 3.942999 2.665842 2.150153 30 H 7.119930 7.207435 5.745217 4.605584 3.392738 31 H 8.208989 7.754287 6.087552 5.316198 3.858590 32 H 7.489648 6.536227 4.880224 4.620812 3.388682 33 H 5.270414 4.107351 2.517245 2.687528 2.143483 34 H 6.023047 5.521148 6.022760 6.478953 7.328592 35 H 5.513176 4.854085 5.749158 6.476577 7.536159 36 H 4.748124 4.632701 5.489783 5.908542 7.009384 37 H 5.550765 4.291610 3.279255 3.676208 3.668046 38 H 5.397125 3.758659 3.052337 3.967047 4.248391 39 H 6.776269 5.266781 4.557340 5.240964 5.286959 6 7 8 9 10 6 Al 0.000000 7 O 1.904852 0.000000 8 C 5.491683 3.893055 0.000000 9 C 6.482691 5.014508 1.386949 0.000000 10 C 6.394381 5.176962 2.403303 1.391313 0.000000 11 C 5.290268 4.309155 2.785433 2.414559 1.389801 12 C 4.003582 2.926447 2.429329 2.797779 2.411149 13 C 6.012203 5.789628 5.216905 5.792951 6.203705 14 C 7.098348 7.030362 6.534974 7.077485 7.511116 15 C 7.331182 7.346759 7.281457 8.004340 8.547059 16 C 6.543474 6.531205 6.930024 7.856039 8.480503 17 C 5.350090 5.176578 5.709075 6.727275 7.353453 18 C 1.945647 3.078718 6.472557 7.248361 6.865222 19 O 1.720773 2.927230 6.534508 7.687710 7.810389 20 C 3.038829 3.637268 5.061389 5.719876 5.522571 21 N 1.892223 2.832016 5.158363 5.957191 5.765246 22 C 2.824899 3.636923 6.727649 7.943214 8.237177 23 H 4.421164 3.646626 2.813515 3.568663 3.955659 24 H 5.925799 4.235708 1.085429 2.151166 3.391103 25 H 7.503843 5.981542 2.143099 1.083271 2.152488 26 H 7.372500 6.227214 3.383906 2.145867 1.083709 27 H 5.601076 4.910365 3.868591 3.395733 2.149061 28 H 3.176406 2.503896 3.405783 3.880097 3.399117 29 H 6.121343 5.828590 4.828464 5.178369 5.443607 30 H 7.937453 7.900757 7.135207 7.500629 7.848761 31 H 8.312672 8.402431 8.322954 9.007380 9.551271 32 H 7.044183 7.102516 7.770397 8.771096 9.443249 33 H 4.915886 4.690148 5.713242 6.878490 7.553082 34 H 2.547449 4.040987 7.414057 8.148766 7.688653 35 H 2.570792 3.343522 6.853018 7.683990 7.378270 36 H 2.566392 3.261472 6.101566 6.700340 6.153077 37 H 3.030844 3.887668 6.548455 7.682820 7.939479 38 H 3.293423 3.508572 6.297123 7.593303 8.060731 39 H 3.684952 4.653046 7.810002 9.035471 9.330269 11 12 13 14 15 11 C 0.000000 12 C 1.389716 0.000000 13 C 6.090108 5.535274 0.000000 14 C 7.440789 6.916759 1.387104 0.000000 15 C 8.426573 7.733923 2.402044 1.389969 0.000000 16 C 8.275009 7.393588 2.783424 2.414905 1.392853 17 C 7.091239 6.126613 2.419294 2.788454 2.404562 18 C 5.584935 4.521955 7.689044 8.815769 9.158485 19 O 6.828039 5.487912 6.287247 7.155504 7.056565 20 C 4.607627 3.740116 3.655575 4.713304 5.335811 21 N 4.709322 3.628930 4.567173 5.640753 6.091731 22 C 7.408676 6.078275 5.650146 6.335155 6.021675 23 H 3.712262 2.986463 2.637463 4.020388 4.809967 24 H 3.870770 3.409577 5.259923 6.488587 7.094102 25 H 3.396845 3.881047 6.239070 7.430166 8.364806 26 H 2.145341 3.390654 6.907574 8.153857 9.273011 27 H 1.083164 2.141568 6.719728 8.032523 9.068807 28 H 2.159499 1.082421 5.795080 7.142474 7.884392 29 H 5.381030 5.034823 1.084436 2.149589 3.388295 30 H 7.847678 7.488561 2.145205 1.083369 2.149714 31 H 9.459017 8.800233 3.383787 2.145822 1.084184 32 H 9.215392 8.261202 3.866872 3.395639 2.151044 33 H 7.224242 6.119610 3.393967 3.871555 3.394706 34 H 6.364450 5.378602 8.101665 9.135867 9.448169 35 H 6.155096 5.072946 8.491709 9.631512 9.901343 36 H 4.822948 3.937891 7.738755 8.937090 9.435002 37 H 7.141174 5.892308 4.739118 5.361392 5.096646 38 H 7.376070 6.027790 5.567217 6.279283 5.907123 39 H 8.482330 7.153572 6.428963 6.947863 6.464150 16 17 18 19 20 16 C 0.000000 17 C 1.383529 0.000000 18 C 8.447257 7.267952 0.000000 19 O 6.053977 5.000626 3.184831 0.000000 20 C 5.082422 4.126832 4.324149 3.919698 0.000000 21 N 5.602509 4.525467 3.226341 2.937915 1.169049 22 C 4.911537 3.990893 4.522726 1.394999 4.071908 23 H 4.581050 3.438730 5.891767 5.218452 2.793865 24 H 6.657938 5.471786 7.080732 6.728097 5.615873 25 H 8.288508 7.244927 8.316871 8.634162 6.647653 26 H 9.321986 8.259800 7.721573 8.832815 6.347278 27 H 8.981684 7.835855 5.590736 7.237951 4.873740 28 H 7.477692 6.209402 3.492978 4.792183 3.298337 29 H 3.867577 3.399300 7.628336 6.675984 3.536554 30 H 3.396827 3.871781 9.567623 8.094750 5.328583 31 H 2.148692 3.385057 10.131953 7.946232 6.293684 32 H 1.083468 2.140703 8.962404 6.303567 5.904794 33 H 2.153882 1.083276 6.860762 4.346691 4.363484 34 H 8.781143 7.703641 1.095215 3.479840 4.585303 35 H 9.087088 7.872710 1.094359 3.475638 5.289574 36 H 8.838267 7.629312 1.095737 4.083254 4.346586 37 H 4.106458 3.254907 4.829851 2.081035 3.341224 38 H 4.681600 3.672945 5.057914 2.071169 4.527764 39 H 5.317019 4.618953 5.163500 2.046117 4.959642 21 22 23 24 25 21 N 0.000000 22 C 3.400128 0.000000 23 H 3.325891 5.088479 0.000000 24 H 5.701494 6.755048 3.141092 0.000000 25 H 6.953418 8.800758 4.293662 2.476219 0.000000 26 H 6.663384 9.273818 4.861704 4.285339 2.476104 27 H 4.968372 7.929528 4.502621 4.953921 4.291231 28 H 2.943962 5.554336 3.400658 4.296427 4.963365 29 H 4.551840 6.239363 2.375648 5.042167 5.622734 30 H 6.354763 7.327146 4.698312 7.149438 7.783066 31 H 7.063989 6.847832 5.874162 8.108002 9.317739 32 H 6.298911 5.028785 5.537350 7.421364 9.195199 33 H 4.481593 3.263129 3.766285 5.406504 7.441446 34 H 3.538923 4.783691 6.557483 8.041996 9.226009 35 H 4.161661 4.859496 6.590663 7.385104 8.726086 36 H 3.400226 5.347276 5.760573 6.837942 7.776528 37 H 2.933517 1.101013 4.519949 6.623939 8.524844 38 H 3.932986 1.100529 4.908700 6.166460 8.375520 39 H 4.307731 1.096208 6.126149 7.799669 9.883035 26 27 28 29 30 26 H 0.000000 27 H 2.472765 0.000000 28 H 4.293561 2.484336 0.000000 29 H 6.052962 5.947176 5.375139 0.000000 30 H 8.372359 8.364794 7.750212 2.477497 0.000000 31 H 10.238015 10.078479 8.943739 4.283763 2.473709 32 H 10.314771 9.935630 8.296390 4.950977 4.290278 33 H 8.529605 8.001694 6.134233 4.283288 4.954869 34 H 8.499152 6.254318 4.313120 8.059258 9.846808 35 H 8.248149 6.211264 4.124283 8.476663 10.434632 36 H 6.929638 4.695564 2.887901 7.525732 9.615103 37 H 8.937899 7.641829 5.417182 5.350291 6.319979 38 H 9.124212 8.023919 5.664867 6.208774 7.326437 39 H 10.363817 8.970138 6.586470 7.096126 7.928959 31 32 33 34 35 31 H 0.000000 32 H 2.474967 0.000000 33 H 4.290618 2.484412 0.000000 34 H 10.366454 9.260939 7.341176 0.000000 35 H 10.882216 9.532431 7.343609 1.761068 0.000000 36 H 10.434525 9.456097 7.325961 1.761214 1.763948 37 H 5.924955 4.344646 2.770400 5.029142 5.374063 38 H 6.759013 4.754052 2.748591 5.503395 5.276398 39 H 7.171786 5.232816 3.876090 5.259360 5.416976 36 37 38 39 36 H 0.000000 37 H 5.526694 0.000000 38 H 5.814546 1.773099 0.000000 39 H 6.087587 1.775169 1.772865 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2788442 0.2152732 0.1455600 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2042.3664806231 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2042.3356325654 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46441073 A.U. after 6 cycles Convg = 0.5449D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13179309D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123233 0.000028935 0.000146794 2 16 0.000656680 -0.000104468 -0.000761657 3 7 0.000063470 0.000342150 -0.000851027 4 6 -0.000122056 0.000200679 -0.000964640 5 6 -0.000094060 -0.000069242 -0.001092189 6 13 -0.000948219 -0.001041752 0.000078493 7 8 -0.000012529 0.000162996 -0.000632935 8 6 0.000289254 0.000045327 -0.000015279 9 6 0.000347677 0.000083471 -0.000001993 10 6 0.000031850 0.000103427 0.000179970 11 6 -0.000419876 0.000068128 0.000381210 12 6 -0.000501380 0.000031664 0.000374218 13 6 0.000294116 -0.000096361 -0.000898725 14 6 0.000416000 0.000155577 -0.000007511 15 6 0.000133142 0.000396523 0.000623600 16 6 -0.000299193 0.000148690 0.000113477 17 6 -0.000436974 -0.000108118 -0.000801253 18 6 -0.000197236 -0.000229837 -0.000669807 19 8 -0.000108317 -0.000323025 -0.000229886 20 6 0.001188381 0.000672916 0.005044803 21 7 0.000127427 -0.000720464 0.000093356 22 6 -0.000205605 0.000092951 0.000071103 23 1 -0.000002775 0.000049075 -0.000039713 24 1 0.000049847 0.000003344 -0.000015569 25 1 0.000055803 0.000009734 -0.000012151 26 1 0.000010578 0.000012150 0.000014213 27 1 -0.000057423 0.000007146 0.000044236 28 1 -0.000063398 -0.000000842 0.000045488 29 1 0.000042360 -0.000018351 -0.000107903 30 1 0.000063436 0.000020275 0.000021503 31 1 0.000021470 0.000062447 0.000117874 32 1 -0.000044849 0.000019404 0.000043235 33 1 -0.000065394 -0.000013295 -0.000086816 34 1 0.000023912 -0.000004095 -0.000060276 35 1 -0.000068578 -0.000029550 -0.000101032 36 1 0.000018657 -0.000003353 -0.000077893 37 1 -0.000007914 -0.000018688 -0.000009547 38 1 -0.000041934 0.000050260 -0.000014262 39 1 -0.000013116 0.000014171 0.000058488 ------------------------------------------------------------------- Cartesian Forces: Max 0.005044803 RMS 0.000576316 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000793 Magnitude of corrector gradient = 0.0062077937 Magnitude of analytic gradient = 0.0062338070 Magnitude of difference = 0.0002378530 Angle between gradients (degrees)= 2.1777 Pt 71 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.868615 -1.403543 -0.611019 2 16 0 1.157405 -0.018432 -1.506605 3 7 0 -0.495082 -0.026139 -1.160926 4 6 0 -1.001618 -0.808814 -0.282615 5 6 0 -2.435667 -0.812933 -0.013553 6 13 0 1.267498 2.564034 0.443607 7 8 0 1.739868 1.215485 -0.816114 8 6 0 1.716208 -2.659372 -1.191627 9 6 0 2.254185 -3.765553 -0.550869 10 6 0 2.949221 -3.602081 0.643264 11 6 0 3.103631 -2.339097 1.202351 12 6 0 2.556697 -1.223967 0.578924 13 6 0 -2.946760 -1.695263 0.939974 14 6 0 -4.314730 -1.761936 1.159711 15 6 0 -5.170829 -0.942457 0.433374 16 6 0 -4.661725 -0.039378 -0.496845 17 6 0 -3.298052 0.029166 -0.720126 18 6 0 2.942391 3.243444 1.163853 19 8 0 0.153440 3.626180 -0.325669 20 6 0 -0.339245 0.588178 2.101929 21 7 0 0.312510 1.430960 1.620247 22 6 0 -1.164798 3.402111 -0.723246 23 1 0 -0.399088 -1.527723 0.278418 24 1 0 1.185111 -2.772428 -2.131473 25 1 0 2.140121 -4.750213 -0.987799 26 1 0 3.377757 -4.465876 1.137873 27 1 0 3.645860 -2.217742 2.132136 28 1 0 2.661061 -0.234618 1.005457 29 1 0 -2.268479 -2.316862 1.514038 30 1 0 -4.712666 -2.449131 1.896664 31 1 0 -6.240780 -1.000335 0.598575 32 1 0 -5.332694 0.607276 -1.049595 33 1 0 -2.882051 0.722065 -1.441452 34 1 0 2.753726 3.970309 1.961085 35 1 0 3.549247 3.748028 0.405758 36 1 0 3.557511 2.446331 1.596151 37 1 0 -1.722330 2.785211 -0.001569 38 1 0 -1.213897 2.891430 -1.696875 39 1 0 -1.691217 4.358422 -0.823309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796225 0.000000 3 N 2.790466 1.688273 0.000000 4 C 2.949540 2.604656 1.280855 0.000000 5 C 4.385501 3.971221 2.387756 1.459078 0.000000 6 Al 4.149126 3.237990 3.519973 4.129453 5.032527 7 O 2.630199 1.529246 2.579831 3.449370 4.711016 8 C 1.391920 2.717727 3.438700 3.411370 4.694173 9 C 2.394029 4.019612 4.681224 4.406191 5.567889 10 C 2.752182 4.546986 5.282583 4.926329 6.099817 11 C 2.385128 4.063462 4.887288 4.626009 5.872939 12 C 1.386243 2.785815 3.711499 3.684590 5.044172 13 C 5.067397 5.063762 3.634623 2.462538 1.396044 14 C 6.441870 6.331928 4.794587 3.737039 2.409987 15 C 7.131418 6.683105 5.024346 4.232355 2.774461 16 C 6.672279 5.906126 4.219253 3.746239 2.405679 17 C 5.362742 4.524590 2.837958 2.483392 1.397170 18 C 5.088974 4.577921 5.283085 5.836803 6.838420 19 O 5.321781 3.960523 3.802324 4.583141 5.148457 20 C 4.025131 3.953410 3.323837 2.841896 3.291407 21 N 3.928666 3.548491 3.241954 3.219379 3.906000 22 C 5.684056 4.207896 3.520367 4.237059 4.459301 23 H 2.439056 2.808369 2.082230 1.092992 2.178032 24 H 2.157036 2.824132 3.362605 3.472152 4.629821 25 H 3.378740 4.860519 5.412130 5.089444 6.114668 26 H 3.835886 5.630541 6.324131 5.879696 6.961730 27 H 3.368445 4.926440 5.726673 5.423574 6.600185 28 H 2.146474 2.935672 3.833786 3.924798 5.229671 29 H 4.739785 5.113096 3.943068 2.665916 2.150184 30 H 7.120041 7.207515 5.745239 4.605625 3.392757 31 H 8.209018 7.754293 6.087524 5.316201 3.858589 32 H 7.489632 6.536188 4.880174 4.620800 3.388679 33 H 5.270356 4.107284 2.517166 2.687475 2.143448 34 H 6.023075 5.521156 6.022732 6.478951 7.328601 35 H 5.513351 4.854303 5.749385 6.476807 7.536403 36 H 4.748210 4.632781 5.489817 5.908585 7.009431 37 H 5.550853 4.291668 3.279319 3.676333 3.668191 38 H 5.397013 3.758533 3.052236 3.966988 4.248363 39 H 6.776261 5.266725 4.557313 5.241014 5.287042 6 7 8 9 10 6 Al 0.000000 7 O 1.904893 0.000000 8 C 5.491749 3.893082 0.000000 9 C 6.482763 5.014541 1.386949 0.000000 10 C 6.394453 5.176994 2.403299 1.391313 0.000000 11 C 5.290347 4.309189 2.785435 2.414563 1.389801 12 C 4.003661 2.926478 2.429333 2.797786 2.411149 13 C 6.012317 5.789714 5.216943 5.792973 6.203755 14 C 7.098457 7.030440 6.535013 7.077515 7.511181 15 C 7.331278 7.346814 7.281463 8.004339 8.547097 16 C 6.543537 6.531233 6.930015 7.856024 8.480518 17 C 5.350147 5.176602 5.709059 6.727249 7.353449 18 C 1.945667 3.078790 6.472638 7.248444 6.865294 19 O 1.720774 2.927240 6.534545 7.687754 7.810440 20 C 3.039023 3.637472 5.061519 5.719981 5.522679 21 N 1.892178 2.831896 5.158277 5.957147 5.765262 22 C 2.824887 3.636900 6.727641 7.943209 8.237184 23 H 4.421230 3.646687 2.813563 3.568677 3.955660 24 H 5.925846 4.235726 1.085429 2.151169 3.391102 25 H 7.503906 5.981575 2.143097 1.083270 2.152491 26 H 7.372574 6.227248 3.383899 2.145860 1.083709 27 H 5.601171 4.910401 3.868591 3.395732 2.149056 28 H 3.176499 2.503900 3.405783 3.880103 3.399121 29 H 6.121446 5.828716 4.828629 5.178517 5.443751 30 H 7.937604 7.900872 7.135276 7.500693 7.848874 31 H 8.312820 8.402497 8.322913 9.007335 9.551293 32 H 7.044224 7.102504 7.770340 8.771037 9.443229 33 H 4.915796 4.690058 5.713187 6.878428 7.553013 34 H 2.547395 4.041015 7.414088 8.148805 7.688691 35 H 2.570924 3.343740 6.853207 7.684154 7.378383 36 H 2.566392 3.261569 6.101664 6.700437 6.153153 37 H 3.030869 3.887716 6.548531 7.682897 7.939565 38 H 3.293353 3.508455 6.296999 7.593177 8.060613 39 H 3.684956 4.653004 7.809970 9.035452 9.330279 11 12 13 14 15 11 C 0.000000 12 C 1.389716 0.000000 13 C 6.090204 5.535387 0.000000 14 C 7.440902 6.916881 1.387110 0.000000 15 C 8.426661 7.734022 2.402050 1.389970 0.000000 16 C 8.275066 7.393656 2.783435 2.414909 1.392855 17 C 7.091272 6.126660 2.419296 2.788452 2.404559 18 C 5.585002 4.522020 7.689151 8.815875 9.158587 19 O 6.828103 5.487974 6.287356 7.155605 7.056659 20 C 4.607773 3.740306 3.655595 4.713310 5.335834 21 N 4.709387 3.628963 4.567153 5.640747 6.091698 22 C 7.408703 6.078304 5.650213 6.335217 6.021737 23 H 3.712280 2.986509 2.637491 4.020421 4.809996 24 H 3.870772 3.409580 5.259889 6.488548 7.094027 25 H 3.396849 3.881052 6.239022 7.430122 8.364732 26 H 2.145342 3.390654 6.907603 8.153904 9.273033 27 H 1.083162 2.141572 6.719886 8.032706 9.068967 28 H 2.159507 1.082420 5.795293 7.142699 7.884594 29 H 5.381190 5.034995 1.084435 2.149566 3.388283 30 H 7.847845 7.488732 2.145227 1.083370 2.149698 31 H 9.459114 8.800341 3.383791 2.145827 1.084175 32 H 9.215419 8.261236 3.866879 3.395651 2.151062 33 H 7.224181 6.119554 3.393943 3.871547 3.394718 34 H 6.364489 5.378633 8.101661 9.135858 9.448161 35 H 6.155179 5.073054 8.491932 9.631733 9.901572 36 H 4.823008 3.937952 7.738792 8.937123 9.435033 37 H 7.141278 5.892415 4.739238 5.361497 5.096747 38 H 7.375973 6.027697 5.567184 6.279256 5.907111 39 H 8.482372 7.153608 6.429048 6.947947 6.464230 16 17 18 19 20 16 C 0.000000 17 C 1.383530 0.000000 18 C 8.447332 7.268019 0.000000 19 O 6.054042 5.000690 3.184872 0.000000 20 C 5.082448 4.126866 4.324299 3.919875 0.000000 21 N 5.602408 4.525321 3.226402 2.937836 1.169224 22 C 4.911578 3.990932 4.522757 1.395001 4.072023 23 H 4.581078 3.438748 5.891818 5.218517 2.793888 24 H 6.657857 5.471708 7.080814 6.728109 5.615962 25 H 8.288433 7.244850 8.316958 8.634192 6.647713 26 H 9.321988 8.259782 7.721647 8.832867 6.347360 27 H 8.981802 7.835937 5.590795 7.238039 4.873927 28 H 7.477848 6.209528 3.493014 4.792266 3.298648 29 H 3.867584 3.399317 7.628420 6.676073 3.536498 30 H 3.396821 3.871780 9.567775 8.094885 5.328620 31 H 2.148674 3.385039 10.132119 7.946378 6.293771 32 H 1.083464 2.140684 8.962465 6.303611 5.904828 33 H 2.153907 1.083272 6.860692 4.346615 4.363408 34 H 8.781111 7.703604 1.095220 3.479821 4.585315 35 H 9.087309 7.872932 1.094343 3.475822 5.289803 36 H 8.838281 7.629323 1.095738 4.083274 4.346636 37 H 4.106536 3.254997 4.829887 2.081053 3.341344 38 H 4.681583 3.672914 5.057906 2.071153 4.527791 39 H 5.317061 4.618985 5.163557 2.046115 4.959797 21 22 23 24 25 21 N 0.000000 22 C 3.399976 0.000000 23 H 3.325761 5.088508 0.000000 24 H 5.701343 6.755006 3.141107 0.000000 25 H 6.953343 8.800731 4.293639 2.476221 0.000000 26 H 6.663416 9.273824 4.861684 4.285334 2.476100 27 H 4.968529 7.929589 4.502666 4.953920 4.291230 28 H 2.944114 5.554404 3.400767 4.296421 4.963371 29 H 4.551808 6.239407 2.375735 5.042279 5.622823 30 H 6.354834 7.327232 4.698369 7.149419 7.783046 31 H 7.064037 6.847944 5.874181 8.107857 9.317600 32 H 6.298797 5.028813 5.537356 7.421230 9.195079 33 H 4.481267 3.263039 3.766245 5.406424 7.441360 34 H 3.538926 4.783651 6.557436 8.042020 9.226047 35 H 4.161760 4.859684 6.590836 7.385325 8.726267 36 H 3.400233 5.347272 5.760573 6.838048 7.776634 37 H 2.933403 1.101011 4.520040 6.623976 8.524893 38 H 3.932707 1.100527 4.908626 6.166312 8.375377 39 H 4.307658 1.096203 6.126182 7.799589 9.882988 26 27 28 29 30 26 H 0.000000 27 H 2.472761 0.000000 28 H 4.293569 2.484354 0.000000 29 H 6.053078 5.947376 5.375384 0.000000 30 H 8.372453 8.365043 7.750494 2.477488 0.000000 31 H 10.238021 10.078667 8.943972 4.283747 2.473697 32 H 10.314740 9.935722 8.296514 4.950981 4.290280 33 H 8.529528 8.001663 6.134223 4.283277 4.954862 34 H 8.499195 6.254369 4.313146 8.059213 9.846846 35 H 8.248250 6.211290 4.124316 8.476857 10.434883 36 H 6.929714 4.695600 2.887911 7.525749 9.615180 37 H 8.937980 7.641969 5.417341 5.350373 6.320106 38 H 9.124091 8.023852 5.664810 6.208736 7.326424 39 H 10.363831 8.970227 6.586556 7.096185 7.929072 31 32 33 34 35 31 H 0.000000 32 H 2.474975 0.000000 33 H 4.290621 2.484427 0.000000 34 H 10.366526 9.260905 7.341003 0.000000 35 H 10.882497 9.532641 7.343721 1.761052 0.000000 36 H 10.434613 9.456100 7.325850 1.761181 1.763949 37 H 5.925109 4.344708 2.770341 5.029069 5.374240 38 H 6.759029 4.754031 2.748476 5.503334 5.276587 39 H 7.171928 5.232844 3.875988 5.259372 5.417163 36 37 38 39 36 H 0.000000 37 H 5.526686 0.000000 38 H 5.814505 1.773090 0.000000 39 H 6.087612 1.775167 1.772856 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2788403 0.2152708 0.1455575 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2042.3535692851 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2042.3227216300 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46441056 A.U. after 6 cycles Convg = 0.5178D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13185051D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123031 0.000031283 0.000145090 2 16 0.000648275 -0.000103909 -0.000754422 3 7 0.000068748 0.000336221 -0.000856799 4 6 -0.000119042 0.000204211 -0.000959445 5 6 -0.000096545 -0.000066714 -0.001081653 6 13 -0.000943642 -0.001045269 0.000063354 7 8 -0.000010383 0.000161939 -0.000634893 8 6 0.000284416 0.000047398 -0.000012114 9 6 0.000344880 0.000085797 -0.000000677 10 6 0.000030455 0.000101295 0.000180953 11 6 -0.000416485 0.000068798 0.000377627 12 6 -0.000497031 0.000030902 0.000370235 13 6 0.000289231 -0.000090730 -0.000892411 14 6 0.000413979 0.000156093 -0.000013400 15 6 0.000137131 0.000391222 0.000609175 16 6 -0.000291144 0.000145094 0.000110416 17 6 -0.000429569 -0.000110292 -0.000793374 18 6 -0.000208408 -0.000234217 -0.000653132 19 8 -0.000109077 -0.000320525 -0.000227667 20 6 0.001401010 0.000949464 0.004883910 21 7 -0.000084707 -0.000997417 0.000270068 22 6 -0.000201629 0.000091593 0.000066586 23 1 -0.000005334 0.000051179 -0.000047153 24 1 0.000051407 0.000003257 -0.000016558 25 1 0.000057931 0.000009257 -0.000013152 26 1 0.000011699 0.000012399 0.000014608 27 1 -0.000059026 0.000007488 0.000046600 28 1 -0.000067011 -0.000000627 0.000048618 29 1 0.000046346 -0.000022525 -0.000115242 30 1 0.000067097 0.000021537 0.000023798 31 1 0.000016400 0.000065957 0.000126410 32 1 -0.000049086 0.000022102 0.000045944 33 1 -0.000069958 -0.000014110 -0.000094984 34 1 0.000024595 -0.000003007 -0.000061747 35 1 -0.000067952 -0.000028427 -0.000110271 36 1 0.000019765 -0.000004765 -0.000080460 37 1 -0.000006051 -0.000018876 -0.000006814 38 1 -0.000043609 0.000049625 -0.000016129 39 1 -0.000014646 0.000017302 0.000059101 ------------------------------------------------------------------- Cartesian Forces: Max 0.004883910 RMS 0.000574805 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000766 Magnitude of corrector gradient = 0.0062334080 Magnitude of analytic gradient = 0.0062174657 Magnitude of difference = 0.0002897451 Angle between gradients (degrees)= 2.6629 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000365346 Current lowest Hessian eigenvalue = 0.0000044411 Pt 71 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17219 NET REACTION COORDINATE UP TO THIS POINT = 5.17092 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.868068 -1.403411 -0.610380 2 16 0 1.158451 -0.018600 -1.507833 3 7 0 -0.494828 -0.024859 -1.164100 4 6 0 -1.002139 -0.807919 -0.286799 5 6 0 -2.436079 -0.813204 -0.018286 6 13 0 1.265669 2.562012 0.443763 7 8 0 1.739809 1.216005 -0.818137 8 6 0 1.717467 -2.659166 -1.191689 9 6 0 2.255708 -3.765178 -0.550875 10 6 0 2.949367 -3.601625 0.644050 11 6 0 3.101788 -2.338792 1.204018 12 6 0 2.554479 -1.223829 0.580572 13 6 0 -2.945472 -1.695685 0.936039 14 6 0 -4.312891 -1.761264 1.159674 15 6 0 -5.170226 -0.940713 0.436126 16 6 0 -4.663017 -0.038737 -0.496330 17 6 0 -3.299949 0.028686 -0.723616 18 6 0 2.941537 3.242436 1.160894 19 8 0 0.153088 3.625121 -0.326409 20 6 0 -0.333590 0.591722 2.122906 21 7 0 0.312572 1.427738 1.621256 22 6 0 -1.165691 3.402511 -0.722911 23 1 0 -0.399301 -1.525186 0.276162 24 1 0 1.187763 -2.772252 -2.132321 25 1 0 2.143103 -4.749715 -0.988465 26 1 0 3.378359 -4.465224 1.138611 27 1 0 3.642792 -2.217360 2.134508 28 1 0 2.657607 -0.234718 1.007933 29 1 0 -2.266159 -2.317963 1.508163 30 1 0 -4.709232 -2.448052 1.897855 31 1 0 -6.239718 -0.996915 0.605046 32 1 0 -5.335125 0.608341 -1.047220 33 1 0 -2.885603 0.721308 -1.446196 34 1 0 2.755110 3.970154 1.957842 35 1 0 3.545631 3.746485 0.400142 36 1 0 3.558581 2.446125 1.591908 37 1 0 -1.722618 2.784091 -0.002042 38 1 0 -1.216138 2.894177 -1.697707 39 1 0 -1.691990 4.359215 -0.820036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796295 0.000000 3 N 2.791109 1.688646 0.000000 4 C 2.949137 2.604247 1.280705 0.000000 5 C 4.384587 3.971246 2.388060 1.458872 0.000000 6 Al 4.147130 3.237250 3.518022 4.127119 5.030757 7 O 2.630771 1.529022 2.579349 3.449184 4.711209 8 C 1.391949 2.717542 3.440144 3.412067 4.694294 9 C 2.394108 4.019526 4.683107 4.407799 5.568722 10 C 2.752263 4.547092 5.284425 4.928050 6.100574 11 C 2.385172 4.063740 4.888550 4.626914 5.872769 12 C 1.386281 2.786199 3.712100 3.684406 5.043105 13 C 5.064288 5.062343 3.634267 2.461708 1.396062 14 C 6.439364 6.331513 4.795063 3.736607 2.410152 15 C 7.130697 6.684416 5.025818 4.232399 2.774583 16 C 6.673111 5.908725 4.221362 3.746674 2.405738 17 C 5.363965 4.527092 2.839999 2.484078 1.397333 18 C 5.086614 4.575572 5.281043 5.835561 6.837940 19 O 5.320520 3.960205 3.800510 4.581262 5.147568 20 C 4.037166 3.972524 3.348220 2.865769 3.313454 21 N 3.926216 3.549452 3.243477 3.219829 3.907045 22 C 5.684474 4.209721 3.520166 4.236114 4.458995 23 H 2.437570 2.806961 2.081937 1.093074 2.177632 24 H 2.157045 2.823728 3.364036 3.472784 4.630253 25 H 3.378808 4.860322 5.414222 5.091428 6.116066 26 H 3.835968 5.630641 6.326208 5.881874 6.962998 27 H 3.368467 4.926778 5.727808 5.424449 6.599913 28 H 2.146661 2.936538 3.834008 3.924110 5.228136 29 H 4.734602 5.109917 3.941690 2.664557 2.150166 30 H 7.116417 7.206293 5.745314 4.604920 3.392867 31 H 8.208452 7.755918 6.089214 5.316327 3.858751 32 H 7.491593 6.540012 4.882937 4.621558 3.388800 33 H 5.273558 4.111647 2.520347 2.688898 2.143765 34 H 6.021446 5.519999 6.022354 6.479608 7.330350 35 H 5.509701 4.849213 5.744145 6.472766 7.533041 36 H 4.746244 4.630755 5.489214 5.909189 7.010841 37 H 5.549619 4.292208 3.278421 3.674603 3.667400 38 H 5.400358 3.762844 3.053816 3.967615 4.248927 39 H 6.776860 5.269094 4.557596 5.240182 5.286813 6 7 8 9 10 6 Al 0.000000 7 O 1.904977 0.000000 8 C 5.489948 3.893199 0.000000 9 C 6.480959 5.014955 1.386942 0.000000 10 C 6.392604 5.177894 2.403278 1.391315 0.000000 11 C 5.288402 4.310532 2.785390 2.414556 1.389800 12 C 4.001542 2.927946 2.429339 2.797837 2.411199 13 C 6.008664 5.788518 5.215221 5.791891 6.202177 14 C 7.093912 7.029300 6.534551 7.077299 7.509541 15 C 7.327339 7.346645 7.283075 8.006015 8.547016 16 C 6.541941 6.532543 6.932586 7.858632 8.481923 17 C 5.350270 5.178593 5.711226 6.729678 7.355516 18 C 1.945709 3.076871 6.470078 7.246183 6.863553 19 O 1.720815 2.926315 6.533626 7.686867 7.809407 20 C 3.042892 3.652184 5.075594 5.730284 5.527114 21 N 1.892476 2.834163 5.156470 5.954856 5.762128 22 C 2.824727 3.637556 6.728766 7.944265 8.237732 23 H 4.416492 3.645190 2.814463 3.570802 3.957337 24 H 5.924243 4.235331 1.085432 2.151135 3.391068 25 H 7.502168 5.981762 2.143096 1.083272 2.152505 26 H 7.370775 6.228168 3.383889 2.145873 1.083710 27 H 5.599262 4.911971 3.868546 3.395736 2.149067 28 H 3.174505 2.506289 3.405899 3.880149 3.399058 29 H 6.117263 5.826524 4.824406 5.175070 5.440238 30 H 7.931871 7.898865 7.133885 7.499433 7.845820 31 H 8.307997 8.402102 8.325150 9.009534 9.551194 32 H 7.043462 7.104677 7.774094 8.774667 9.445476 33 H 4.918659 4.693999 5.716698 6.882096 7.556703 34 H 2.548280 4.040078 7.412431 8.147296 7.687368 35 H 2.569651 3.338941 6.848977 7.680718 7.376296 36 H 2.566927 3.260283 6.099353 6.698454 6.151817 37 H 3.029508 3.887583 6.548167 7.682527 7.938655 38 H 3.294783 3.511058 6.300930 7.597101 8.064162 39 H 3.684410 4.653710 7.811543 9.036733 9.330634 11 12 13 14 15 11 C 0.000000 12 C 1.389739 0.000000 13 C 6.087262 5.531588 0.000000 14 C 7.437270 6.912668 1.387137 0.000000 15 C 8.424399 7.731241 2.401962 1.389909 0.000000 16 C 8.274879 7.392997 2.783364 2.414961 1.392945 17 C 7.092458 6.127317 2.419413 2.788683 2.404718 18 C 5.583695 4.520410 7.687163 8.812703 9.155584 19 O 6.826808 5.486494 6.285367 7.153080 7.054500 20 C 4.608046 3.743790 3.669171 4.722203 5.346647 21 N 4.705376 3.624911 4.565101 5.637171 6.088938 22 C 7.408576 6.077973 5.649013 6.333527 6.020238 23 H 3.712209 2.984677 2.635811 4.019020 4.809254 24 H 3.870728 3.409591 5.259036 6.489724 7.097568 25 H 3.396853 3.881106 6.238943 7.431366 8.367958 26 H 2.145340 3.390698 6.906679 8.152740 9.273293 27 H 1.083163 2.141553 6.716674 8.028152 9.065518 28 H 2.159368 1.082411 5.790863 7.137312 7.880378 29 H 5.376597 5.029523 1.084446 2.149529 3.388168 30 H 7.842537 7.483011 2.145226 1.083363 2.149707 31 H 9.456380 8.797158 3.383768 2.145810 1.084207 32 H 9.216028 8.261501 3.866819 3.395640 2.151064 33 H 7.227496 6.122568 3.394184 3.871805 3.394842 34 H 6.363272 5.377228 8.102003 9.134706 9.446861 35 H 6.154170 5.071386 8.487569 9.626451 9.896327 36 H 4.822296 3.936951 7.738699 8.935828 9.433906 37 H 7.139566 5.890366 4.737485 5.359044 5.094326 38 H 7.378919 6.030429 5.567230 6.279142 5.907151 39 H 8.481769 7.152942 6.427817 6.946124 6.462608 16 17 18 19 20 16 C 0.000000 17 C 1.383531 0.000000 18 C 8.446403 7.268817 0.000000 19 O 6.053726 5.001558 3.183389 0.000000 20 C 5.099197 4.149576 4.321829 3.929060 0.000000 21 N 5.602785 4.528363 3.227464 2.940634 1.169658 22 C 4.911702 3.992212 4.521467 1.394972 4.085536 23 H 4.580998 3.439161 5.888477 5.214776 2.809997 24 H 6.661845 5.474418 7.077956 6.727426 5.633630 25 H 8.292091 7.247763 8.314549 8.633445 6.659248 26 H 9.323655 8.262137 7.720061 8.831894 6.349811 27 H 8.980766 7.836788 5.590086 7.236625 4.868541 28 H 7.476145 6.209679 3.492079 4.790767 3.297489 29 H 3.867530 3.399458 7.626187 6.673729 3.546688 30 H 3.396919 3.872004 9.563421 8.091535 5.332646 31 H 2.148749 3.385179 10.128005 7.943475 6.301588 32 H 1.083476 2.140716 8.961995 6.304048 5.921599 33 H 2.153860 1.083296 6.863568 4.349678 4.389539 34 H 8.781957 7.706434 1.095197 3.479565 4.580515 35 H 9.083693 7.870631 1.094413 3.471593 5.288554 36 H 8.839115 7.631847 1.095733 4.082568 4.343934 37 H 4.105926 3.255902 4.828751 2.081062 3.354293 38 H 4.682549 3.674528 5.057582 2.071115 4.547227 39 H 5.317309 4.620424 5.161477 2.046185 4.969926 21 22 23 24 25 21 N 0.000000 22 C 3.402957 0.000000 23 H 3.322017 5.086030 0.000000 24 H 5.700457 6.756692 3.142409 0.000000 25 H 6.951433 8.802127 4.296590 2.476175 0.000000 26 H 6.660255 9.274423 4.863986 4.285308 2.476135 27 H 4.963924 7.929017 4.502341 4.953877 4.291253 28 H 2.939238 5.553636 3.397864 4.296593 4.963418 29 H 4.548946 6.237992 2.373074 5.038757 5.620334 30 H 6.349548 7.324902 4.696496 7.149963 7.783507 31 H 7.060037 6.845741 5.873475 8.112488 9.321720 32 H 6.299894 5.029587 5.537656 7.426568 9.199788 33 H 4.487386 3.266511 3.767619 5.409994 7.445099 34 H 3.541633 4.783444 6.555693 8.040277 9.224500 35 H 4.161777 4.855525 6.585467 7.380166 8.722427 36 H 3.402139 5.347132 5.759108 6.835358 7.774446 37 H 2.935436 1.101028 4.516462 6.624300 8.524967 38 H 3.937374 1.100534 4.908579 6.170579 8.379535 39 H 4.309494 1.096223 6.123632 7.802108 9.884782 26 27 28 29 30 26 H 0.000000 27 H 2.472777 0.000000 28 H 4.293453 2.484075 0.000000 29 H 6.050444 5.942906 5.369694 0.000000 30 H 8.369860 8.358560 7.743457 2.477376 0.000000 31 H 10.238225 10.074361 8.938996 4.283685 2.473771 32 H 10.317157 9.935340 8.295672 4.950938 4.290309 33 H 8.533379 8.004821 6.137094 4.283586 4.955113 34 H 8.497952 6.253361 4.311935 8.059513 9.844458 35 H 8.246544 6.211676 4.124073 8.472434 10.428720 36 H 6.928543 4.695700 2.887854 7.525366 9.612663 37 H 8.937204 7.639829 5.414760 5.348561 6.317024 38 H 9.127699 8.026387 5.667131 6.208586 7.325925 39 H 10.364143 8.968867 6.585187 7.094708 7.926510 31 32 33 34 35 31 H 0.000000 32 H 2.474898 0.000000 33 H 4.290684 2.484371 0.000000 34 H 10.363819 9.261970 7.345755 0.000000 35 H 10.876345 9.529462 7.343122 1.761074 0.000000 36 H 10.432405 9.457297 7.330251 1.761289 1.763920 37 H 5.921888 4.344709 2.773660 5.029705 5.370512 38 H 6.758670 4.755442 2.751678 5.503778 5.272746 39 H 7.169436 5.233842 3.879582 5.257820 5.412666 36 37 38 39 36 H 0.000000 37 H 5.526840 0.000000 38 H 5.815519 1.773110 0.000000 39 H 6.086534 1.775125 1.772873 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2787330 0.2151747 0.1456018 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2041.9870056398 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2041.9561695674 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46470382 A.U. after 10 cycles Convg = 0.6435D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13301648D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114447 0.000031324 0.000126589 2 16 0.000613154 -0.000096608 -0.000741805 3 7 0.000070639 0.000318813 -0.000844185 4 6 -0.000099807 0.000202102 -0.000939583 5 6 -0.000087186 -0.000009183 -0.000973598 6 13 -0.000912320 -0.001069040 0.000069897 7 8 0.000006912 0.000123860 -0.000573343 8 6 0.000290928 0.000048864 -0.000023888 9 6 0.000346712 0.000087927 -0.000001227 10 6 0.000014342 0.000110572 0.000188881 11 6 -0.000428905 0.000076129 0.000378147 12 6 -0.000488646 0.000041534 0.000351384 13 6 0.000283046 -0.000042893 -0.000804357 14 6 0.000411179 0.000157438 -0.000007066 15 6 0.000137462 0.000367805 0.000567386 16 6 -0.000259708 0.000141648 0.000105799 17 6 -0.000396038 -0.000069423 -0.000720754 18 6 -0.000198900 -0.000236680 -0.000636733 19 8 -0.000175966 -0.000374056 -0.000151136 20 6 0.001725868 0.001354293 0.004162962 21 7 -0.000428796 -0.001392206 0.000561577 22 6 -0.000235849 0.000082490 0.000068199 23 1 -0.000002005 0.000048309 -0.000034892 24 1 0.000049858 0.000003835 -0.000014991 25 1 0.000055646 0.000011551 -0.000011298 26 1 0.000007320 0.000012973 0.000015819 27 1 -0.000059554 0.000007818 0.000042698 28 1 -0.000058277 -0.000003622 0.000039865 29 1 0.000036390 -0.000010488 -0.000096371 30 1 0.000061329 0.000020155 0.000016337 31 1 0.000037216 0.000056472 0.000101816 32 1 -0.000034380 0.000013882 0.000039599 33 1 -0.000061504 -0.000014434 -0.000073184 34 1 0.000017833 -0.000009215 -0.000058324 35 1 -0.000072001 -0.000032811 -0.000085035 36 1 0.000013655 -0.000003706 -0.000074437 37 1 -0.000015372 -0.000016226 -0.000013777 38 1 -0.000039102 0.000049998 -0.000011201 39 1 -0.000010723 0.000010798 0.000054231 ------------------------------------------------------------------- Cartesian Forces: Max 0.004162962 RMS 0.000543601 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.868071 -1.403402 -0.610398 2 16 0 1.158457 -0.018603 -1.507860 3 7 0 -0.494820 -0.024864 -1.164173 4 6 0 -1.002124 -0.807888 -0.286831 5 6 0 -2.436056 -0.813120 -0.018217 6 13 0 1.265640 2.561933 0.443760 7 8 0 1.739833 1.215977 -0.818124 8 6 0 1.717497 -2.659158 -1.191705 9 6 0 2.255737 -3.765161 -0.550876 10 6 0 2.949339 -3.601605 0.644080 11 6 0 3.101733 -2.338771 1.204047 12 6 0 2.554457 -1.223812 0.580566 13 6 0 -2.945450 -1.695605 0.936103 14 6 0 -4.312867 -1.761242 1.159671 15 6 0 -5.170195 -0.940726 0.436082 16 6 0 -4.662984 -0.038731 -0.496340 17 6 0 -3.299921 0.028740 -0.723567 18 6 0 2.941481 3.242384 1.160913 19 8 0 0.153000 3.625035 -0.326328 20 6 0 -0.333392 0.591861 2.122792 21 7 0 0.312521 1.427648 1.621286 22 6 0 -1.165759 3.402504 -0.722918 23 1 0 -0.399280 -1.525124 0.276171 24 1 0 1.187815 -2.772247 -2.132347 25 1 0 2.143161 -4.749695 -0.988474 26 1 0 3.378306 -4.465202 1.138663 27 1 0 3.642698 -2.217333 2.134556 28 1 0 2.657613 -0.234701 1.007906 29 1 0 -2.266158 -2.317851 1.508276 30 1 0 -4.709222 -2.448054 1.897817 31 1 0 -6.239671 -0.996985 0.604914 32 1 0 -5.335068 0.608314 -1.047279 33 1 0 -2.885559 0.721358 -1.446125 34 1 0 2.755003 3.970074 1.957870 35 1 0 3.545568 3.746462 0.400206 36 1 0 3.558528 2.446083 1.591931 37 1 0 -1.722792 2.784133 -0.002093 38 1 0 -1.216153 2.894163 -1.697706 39 1 0 -1.691982 4.359234 -0.820105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796290 0.000000 3 N 2.791109 1.688634 0.000000 4 C 2.949127 2.604225 1.280707 0.000000 5 C 4.384589 3.971248 2.388087 1.458884 0.000000 6 Al 4.147054 3.237202 3.517980 4.127010 5.030602 7 O 2.630731 1.529026 2.579362 3.449149 4.711171 8 C 1.391945 2.717537 3.440146 3.412086 4.694351 9 C 2.394104 4.019520 4.683110 4.407816 5.568770 10 C 2.752263 4.547087 5.284419 4.928032 6.100554 11 C 2.385172 4.063735 4.888540 4.626874 5.872704 12 C 1.386281 2.786192 3.712100 3.684378 5.043058 13 C 5.064290 5.062346 3.634298 2.461733 1.396062 14 C 6.439347 6.331500 4.795074 3.736612 2.410140 15 C 7.130665 6.684389 5.025808 4.232383 2.774560 16 C 6.673082 5.908701 4.221349 3.746651 2.405720 17 C 5.363952 4.527084 2.839999 2.484060 1.397322 18 C 5.086559 4.575539 5.281013 5.835468 6.837789 19 O 5.320465 3.960184 3.800450 4.581122 5.147365 20 C 4.037059 3.972393 3.348215 2.865795 3.313470 21 N 3.926193 3.549479 3.243512 3.219755 3.906877 22 C 5.684498 4.209761 3.520187 4.236077 4.458895 23 H 2.437561 2.806941 2.081946 1.093078 2.177629 24 H 2.157038 2.823721 3.364035 3.472818 4.630352 25 H 3.378800 4.860312 5.414226 5.091459 6.116146 26 H 3.835967 5.630636 6.326197 5.881849 6.962965 27 H 3.368464 4.926769 5.727790 5.424391 6.599810 28 H 2.146659 2.936535 3.834030 3.924100 5.228093 29 H 4.734643 5.109951 3.941752 2.664617 2.150177 30 H 7.116405 7.206283 5.745329 4.604933 3.392857 31 H 8.208389 7.755859 6.089171 5.316284 3.858703 32 H 7.491535 6.539956 4.882887 4.621506 3.388763 33 H 5.273523 4.111619 2.520312 2.688844 2.143734 34 H 6.021370 5.519944 6.022294 6.479476 7.330140 35 H 5.509665 4.849198 5.744119 6.472682 7.532907 36 H 4.746202 4.630736 5.489200 5.909113 7.010707 37 H 5.549755 4.292349 3.278537 3.674650 3.667319 38 H 5.400347 3.762848 3.053801 3.967564 4.248858 39 H 6.776867 5.269105 4.557619 5.240175 5.286767 6 7 8 9 10 6 Al 0.000000 7 O 1.904943 0.000000 8 C 5.489873 3.893165 0.000000 9 C 6.480873 5.014910 1.386942 0.000000 10 C 6.392509 5.177842 2.403279 1.391314 0.000000 11 C 5.288306 4.310474 2.785388 2.414550 1.389797 12 C 4.001454 2.927887 2.429334 2.797830 2.411195 13 C 6.008520 5.788481 5.215273 5.791936 6.202149 14 C 7.093808 7.029273 6.534562 7.077303 7.509487 15 C 7.327254 7.346624 7.283062 8.005997 8.546950 16 C 6.541852 6.532527 6.932583 7.858623 8.481868 17 C 5.350146 5.178570 5.711254 6.729698 7.355481 18 C 1.945704 3.076828 6.470019 7.246113 6.863480 19 O 1.720810 2.926339 6.533575 7.686802 7.809323 20 C 3.042571 3.651955 5.075544 5.730247 5.527030 21 N 1.892513 2.834210 5.156438 5.954800 5.762041 22 C 2.824783 3.637640 6.728794 7.944285 8.237734 23 H 4.416343 3.645124 2.814504 3.570839 3.957319 24 H 5.924176 4.235308 1.085431 2.151136 3.391069 25 H 7.502082 5.981717 2.143091 1.083269 2.152503 26 H 7.370677 6.228115 3.383888 2.145871 1.083709 27 H 5.599159 4.911907 3.868542 3.395729 2.149063 28 H 3.174431 2.506227 3.405891 3.880136 3.399046 29 H 6.117114 5.826495 4.824509 5.175167 5.440245 30 H 7.931785 7.898846 7.133892 7.499435 7.845769 31 H 8.307922 8.402067 8.325094 9.009474 9.551099 32 H 7.043378 7.104646 7.774053 8.774624 9.445397 33 H 4.918519 4.693962 5.716706 6.882096 7.556652 34 H 2.548253 4.040020 7.412351 8.147204 7.687271 35 H 2.569645 3.338915 6.848940 7.680670 7.376249 36 H 2.566916 3.260242 6.099304 6.698391 6.151753 37 H 3.029667 3.887775 6.548295 7.682650 7.938765 38 H 3.294776 3.511101 6.300930 7.597094 8.064136 39 H 3.684450 4.653753 7.811559 9.036745 9.330629 11 12 13 14 15 11 C 0.000000 12 C 1.389738 0.000000 13 C 6.087190 5.531544 0.000000 14 C 7.437190 6.912621 1.387126 0.000000 15 C 8.424315 7.731188 2.401947 1.389906 0.000000 16 C 8.274801 7.392943 2.783352 2.414953 1.392935 17 C 7.092388 6.127266 2.419404 2.788670 2.404698 18 C 5.583622 4.520343 7.687018 8.812596 9.155494 19 O 6.826716 5.486417 6.285168 7.152911 7.054350 20 C 4.607904 3.743635 3.669275 4.722384 5.346819 21 N 4.705285 3.624861 4.564928 5.637049 6.088849 22 C 7.408571 6.077983 5.648926 6.333459 6.020169 23 H 3.712152 2.984629 2.635822 4.019015 4.809232 24 H 3.870725 3.409584 5.259127 6.489761 7.097575 25 H 3.396846 3.881095 6.239024 7.431397 8.367961 26 H 2.145339 3.390695 6.906634 8.152667 9.273210 27 H 1.083160 2.141549 6.716560 8.028040 9.065407 28 H 2.159358 1.082405 5.790830 7.137292 7.880357 29 H 5.376546 5.029503 1.084440 2.149501 3.388141 30 H 7.842466 7.482977 2.145218 1.083359 2.149698 31 H 9.456278 8.797087 3.383733 2.145792 1.084182 32 H 9.215932 8.261428 3.866798 3.395633 2.151063 33 H 7.227411 6.122494 3.394158 3.871780 3.394818 34 H 6.363175 5.377140 8.101796 9.134544 9.446722 35 H 6.154121 5.071336 8.487437 9.626348 9.896238 36 H 4.822234 3.936895 7.738568 8.935731 9.433826 37 H 7.139675 5.890499 4.737421 5.358975 5.094228 38 H 7.378883 6.030402 5.567171 6.279095 5.907103 39 H 8.481755 7.152938 6.427793 6.946134 6.462627 16 17 18 19 20 16 C 0.000000 17 C 1.383520 0.000000 18 C 8.446307 7.268691 0.000000 19 O 6.053577 5.001380 3.183384 0.000000 20 C 5.099301 4.149597 4.321491 3.928729 0.000000 21 N 5.602701 4.528246 3.227482 2.940605 1.169296 22 C 4.911621 3.992108 4.521491 1.394966 4.085415 23 H 4.580972 3.439140 5.888344 5.214610 2.809978 24 H 6.661867 5.474482 7.077902 6.727389 5.633604 25 H 8.292104 7.247810 8.314476 8.633381 6.659242 26 H 9.323585 8.262090 7.719987 8.831803 6.349732 27 H 8.980661 7.836686 5.590009 7.236518 4.868367 28 H 7.476115 6.209638 3.492007 4.790702 3.297315 29 H 3.867512 3.399452 7.626034 6.673529 3.546779 30 H 3.396904 3.871987 9.563334 8.091380 5.332877 31 H 2.148710 3.385130 10.127929 7.943332 6.301787 32 H 1.083466 2.140683 8.961903 6.303909 5.921688 33 H 2.153850 1.083285 6.863425 4.349497 4.389475 34 H 8.781811 7.706252 1.095193 3.479516 4.580143 35 H 9.083601 7.870516 1.094390 3.471615 5.288207 36 H 8.839030 7.631736 1.095728 4.082556 4.343616 37 H 4.105797 3.255772 4.828874 2.081067 3.354345 38 H 4.682499 3.674464 5.057557 2.071095 4.547095 39 H 5.317309 4.620386 5.161469 2.046172 4.969860 21 22 23 24 25 21 N 0.000000 22 C 3.403037 0.000000 23 H 3.321876 5.085980 0.000000 24 H 5.700440 6.756726 3.142474 0.000000 25 H 6.951378 8.802148 4.296649 2.476172 0.000000 26 H 6.660154 9.274417 4.863960 4.285307 2.476133 27 H 4.963810 7.928996 4.502258 4.953871 4.291245 28 H 2.939234 5.553664 3.397826 4.296584 4.963402 29 H 4.548750 6.237914 2.373127 5.038902 5.620473 30 H 6.349444 7.324848 4.696502 7.149990 7.783532 31 H 7.059964 6.845672 5.873429 8.112441 9.321673 32 H 6.299827 5.029497 5.537606 7.426545 9.199763 33 H 4.487267 3.266387 3.767568 5.410041 7.445125 34 H 3.541601 4.783423 6.555518 8.040202 9.224406 35 H 4.161793 4.855545 6.585350 7.380134 8.722376 36 H 3.402151 5.347164 5.758989 6.835312 7.774379 37 H 2.935628 1.101025 4.516504 6.624422 8.525086 38 H 3.937413 1.100528 4.908521 6.170590 8.379533 39 H 4.309595 1.096215 6.123607 7.802129 9.884799 26 27 28 29 30 26 H 0.000000 27 H 2.472776 0.000000 28 H 4.293441 2.484062 0.000000 29 H 6.050431 5.942803 5.369675 0.000000 30 H 8.369786 8.358459 7.743457 2.477348 0.000000 31 H 10.238111 10.074238 8.938968 4.283638 2.473757 32 H 10.317064 9.935222 8.295626 4.950911 4.290298 33 H 8.533319 8.004705 6.137024 4.283565 4.955085 34 H 8.497852 6.253257 4.311850 8.059293 9.844319 35 H 8.246497 6.211622 4.124005 8.472300 10.428634 36 H 6.928477 4.695634 2.887791 7.525227 9.612587 37 H 8.937303 7.639922 5.414924 5.348523 6.316977 38 H 9.127667 8.026335 5.667115 6.208536 7.325885 39 H 10.364133 8.968838 6.585198 7.094681 7.926537 31 32 33 34 35 31 H 0.000000 32 H 2.474881 0.000000 33 H 4.290634 2.484342 0.000000 34 H 10.363702 9.261836 7.345561 0.000000 35 H 10.876263 9.529369 7.342995 1.761054 0.000000 36 H 10.432336 9.457213 7.330124 1.761282 1.763905 37 H 5.921782 4.344553 2.773498 5.029768 5.370618 38 H 6.758611 4.755378 2.751598 5.503717 5.272725 39 H 7.169465 5.233840 3.879519 5.257781 5.412631 36 37 38 39 36 H 0.000000 37 H 5.526983 0.000000 38 H 5.815503 1.773102 0.000000 39 H 6.086536 1.775115 1.772859 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2787390 0.2151770 0.1456047 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2042.0058628479 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2041.9750262543 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46470422 A.U. after 6 cycles Convg = 0.4944D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13302904D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114388 0.000031063 0.000127046 2 16 0.000620460 -0.000101116 -0.000749204 3 7 0.000067013 0.000319042 -0.000839128 4 6 -0.000104631 0.000206338 -0.000917991 5 6 -0.000074905 -0.000017357 -0.000982974 6 13 -0.000918324 -0.001065923 0.000076121 7 8 0.000002122 0.000126691 -0.000571981 8 6 0.000291169 0.000046921 -0.000023821 9 6 0.000344887 0.000088312 -0.000001423 10 6 0.000013962 0.000109025 0.000187907 11 6 -0.000428384 0.000077404 0.000376970 12 6 -0.000487897 0.000039096 0.000350913 13 6 0.000289175 -0.000043709 -0.000804862 14 6 0.000405517 0.000159907 -0.000006241 15 6 0.000144851 0.000366570 0.000564476 16 6 -0.000260827 0.000144391 0.000104311 17 6 -0.000391244 -0.000070353 -0.000720384 18 6 -0.000208375 -0.000241960 -0.000628302 19 8 -0.000172109 -0.000372877 -0.000150100 20 6 0.001288335 0.000786901 0.004501831 21 7 0.000012540 -0.000825053 0.000213242 22 6 -0.000233031 0.000080165 0.000067119 23 1 -0.000002675 0.000049043 -0.000038870 24 1 0.000049511 0.000003017 -0.000016084 25 1 0.000055333 0.000009536 -0.000011735 26 1 0.000007868 0.000012605 0.000015994 27 1 -0.000058351 0.000008222 0.000044241 28 1 -0.000059733 -0.000000491 0.000041709 29 1 0.000041497 -0.000012484 -0.000097053 30 1 0.000061081 0.000018933 0.000019081 31 1 0.000020031 0.000055207 0.000106547 32 1 -0.000041052 0.000017241 0.000038398 33 1 -0.000060361 -0.000009479 -0.000079808 34 1 0.000017982 -0.000007432 -0.000056118 35 1 -0.000064354 -0.000026965 -0.000095031 36 1 0.000015830 -0.000005654 -0.000073431 37 1 -0.000014115 -0.000017695 -0.000010829 38 1 -0.000040894 0.000047669 -0.000014813 39 1 -0.000013511 0.000015246 0.000054279 ------------------------------------------------------------------- Cartesian Forces: Max 0.004501831 RMS 0.000533058 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000035 Magnitude of corrector gradient = 0.0057577455 Magnitude of analytic gradient = 0.0057659037 Magnitude of difference = 0.0000213414 Angle between gradients (degrees)= 0.1961 Pt 72 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17242 NET REACTION COORDINATE UP TO THIS POINT = 5.34334 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.867546 -1.403259 -0.609826 2 16 0 1.159550 -0.018786 -1.509191 3 7 0 -0.494550 -0.023604 -1.167534 4 6 0 -1.002585 -0.806892 -0.291059 5 6 0 -2.436373 -0.813151 -0.022742 6 13 0 1.263742 2.559723 0.443891 7 8 0 1.739851 1.216403 -0.820123 8 6 0 1.718867 -2.658945 -1.191829 9 6 0 2.257347 -3.764750 -0.550877 10 6 0 2.949381 -3.601086 0.644976 11 6 0 3.099713 -2.338393 1.205814 12 6 0 2.552178 -1.223617 0.582190 13 6 0 -2.944082 -1.695751 0.932416 14 6 0 -4.310968 -1.760476 1.159647 15 6 0 -5.169515 -0.939045 0.438655 16 6 0 -4.664176 -0.038048 -0.495870 17 6 0 -3.301706 0.028462 -0.726883 18 6 0 2.940486 3.241239 1.158031 19 8 0 0.152339 3.623698 -0.326813 20 6 0 -0.327406 0.595436 2.143691 21 7 0 0.312579 1.424341 1.622123 22 6 0 -1.166890 3.402855 -0.722611 23 1 0 -0.399407 -1.522382 0.274009 24 1 0 1.190606 -2.772092 -2.133267 25 1 0 2.146260 -4.749168 -0.989118 26 1 0 3.378713 -4.464485 1.139589 27 1 0 3.639403 -2.216851 2.137045 28 1 0 2.654245 -0.234713 1.010219 29 1 0 -2.263826 -2.318479 1.502928 30 1 0 -4.705817 -2.446969 1.898886 31 1 0 -6.238547 -0.993965 0.610762 32 1 0 -5.337335 0.609283 -1.045159 33 1 0 -2.888883 0.720876 -1.450532 34 1 0 2.755965 3.969617 1.954796 35 1 0 3.541995 3.744957 0.394991 36 1 0 3.559369 2.445734 1.587880 37 1 0 -1.723654 2.783172 -0.002681 38 1 0 -1.218462 2.896748 -1.698509 39 1 0 -1.692754 4.360064 -0.817148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796353 0.000000 3 N 2.791771 1.689024 0.000000 4 C 2.948715 2.603802 1.280566 0.000000 5 C 4.383677 3.971299 2.388433 1.458692 0.000000 6 Al 4.144892 3.236370 3.515943 4.124376 5.028407 7 O 2.631190 1.528808 2.578926 3.448853 4.711237 8 C 1.391969 2.717350 3.441632 3.412886 4.694651 9 C 2.394172 4.019424 4.685016 4.409488 5.569728 10 C 2.752333 4.547176 5.286231 4.929677 6.101211 11 C 2.385217 4.063996 4.889760 4.627631 5.872305 12 C 1.386323 2.786558 3.712696 3.684095 5.041832 13 C 5.061208 5.060974 3.634016 2.460970 1.396093 14 C 6.436823 6.331094 4.795576 3.736211 2.410306 15 C 7.129870 6.685660 5.027244 4.232406 2.774671 16 C 6.673844 5.911259 4.223402 3.747042 2.405773 17 C 5.365137 4.529575 2.842008 2.484697 1.397472 18 C 5.084082 4.573136 5.278913 5.833955 6.836880 19 O 5.319054 3.959821 3.798433 4.578783 5.145826 20 C 4.049006 3.991472 3.372737 2.889705 3.335460 21 N 3.923626 3.550366 3.245025 3.219987 3.907517 22 C 5.685003 4.211728 3.520031 4.234997 4.458263 23 H 2.436069 2.805522 2.081691 1.093184 2.177223 24 H 2.157040 2.823319 3.365498 3.473590 4.631063 25 H 3.378853 4.860101 5.416333 5.093530 6.117731 26 H 3.836037 5.630716 6.328223 5.883920 6.964085 27 H 3.368488 4.927088 5.728887 5.425101 6.599251 28 H 2.146845 2.937374 3.834330 3.923406 5.226471 29 H 4.729650 5.106952 3.940578 2.663459 2.150222 30 H 7.112811 7.205109 5.745468 4.604307 3.392991 31 H 8.207685 7.757385 6.090766 5.316350 3.858826 32 H 7.493341 6.543647 4.885498 4.622151 3.388840 33 H 5.276586 4.115866 2.523325 2.690088 2.143966 34 H 6.019500 5.518615 6.021678 6.479629 7.331160 35 H 5.506139 4.844349 5.739097 6.468632 7.529392 36 H 4.744146 4.628697 5.488551 5.909434 7.011659 37 H 5.549014 4.293414 3.278044 3.673100 3.666322 38 H 5.403586 3.767111 3.055231 3.967930 4.249101 39 H 6.777508 5.271517 4.557960 5.239325 5.286417 6 7 8 9 10 6 Al 0.000000 7 O 1.904972 0.000000 8 C 5.487915 3.893189 0.000000 9 C 6.478871 5.015195 1.386934 0.000000 10 C 6.390413 5.178579 2.403258 1.391316 0.000000 11 C 5.286100 4.311638 2.785351 2.414547 1.389796 12 C 3.999107 2.929173 2.429344 2.797878 2.411238 13 C 6.004456 5.787163 5.213757 5.791009 6.200470 14 C 7.088993 7.028066 6.534187 7.077130 7.507690 15 C 7.323128 7.346416 7.284665 8.007625 8.546667 16 C 6.540013 6.533785 6.935179 7.861223 8.483103 17 C 5.349888 5.180462 5.713535 6.732199 7.357425 18 C 1.945747 3.074830 6.467331 7.243682 6.861539 19 O 1.720827 2.925512 6.532524 7.685729 7.808030 20 C 3.046226 3.666516 5.089589 5.740458 5.531209 21 N 1.892626 2.836355 5.154531 5.952370 5.758685 22 C 2.824813 3.638574 6.730020 7.945404 8.238275 23 H 4.411179 3.643418 2.815589 3.573093 3.958915 24 H 5.922443 4.234868 1.085434 2.151108 3.391041 25 H 7.500149 5.981786 2.143079 1.083270 2.152523 26 H 7.368622 6.228871 3.383870 2.145872 1.083709 27 H 5.596981 4.913286 3.868502 3.395731 2.149071 28 H 3.172238 2.508387 3.406002 3.880169 3.398967 29 H 6.112458 5.824207 4.820734 5.172119 5.436790 30 H 7.925882 7.896831 7.132603 7.498236 7.842598 31 H 8.303064 8.401666 8.327180 9.011485 9.550720 32 H 7.042421 7.106743 7.777713 8.778136 9.447403 33 H 4.920821 4.697673 5.720269 6.885775 7.560148 34 H 2.548993 4.038918 7.410442 8.145395 7.685609 35 H 2.568581 3.334339 6.844834 7.677284 7.374147 36 H 2.567413 3.258893 6.096882 6.696241 6.150218 37 H 3.028843 3.888295 6.548409 7.682719 7.938228 38 H 3.296179 3.513792 6.304788 7.600912 8.067508 39 H 3.684062 4.654609 7.813196 9.038075 9.330977 11 12 13 14 15 11 C 0.000000 12 C 1.389758 0.000000 13 C 6.084011 5.527607 0.000000 14 C 7.433325 6.908288 1.387156 0.000000 15 C 8.421808 7.728268 2.401865 1.389849 0.000000 16 C 8.274376 7.392128 2.783290 2.415006 1.393019 17 C 7.093341 6.127751 2.419520 2.788890 2.404841 18 C 5.582109 4.518553 7.684590 8.809129 9.152290 19 O 6.825137 5.484704 6.282517 7.149826 7.051717 20 C 4.607831 3.746898 3.682895 4.731536 5.357967 21 N 4.701021 3.620628 4.562511 5.633306 6.086013 22 C 7.408417 6.077681 5.647415 6.331517 6.018442 23 H 3.711869 2.982631 2.634184 4.017631 4.808464 24 H 3.870691 3.409597 5.258571 6.491069 7.101126 25 H 3.396856 3.881144 6.239169 7.432716 8.371149 26 H 2.145342 3.390734 6.905545 8.151274 9.273200 27 H 1.083157 2.141529 6.713044 8.023216 9.061697 28 H 2.159206 1.082386 5.786359 7.131934 7.876167 29 H 5.371798 5.023979 1.084446 2.149419 3.388001 30 H 7.836992 7.477217 2.145252 1.083352 2.149680 31 H 9.453288 8.793770 3.383705 2.145780 1.084188 32 H 9.216260 8.261489 3.866735 3.395638 2.151090 33 H 7.230393 6.125206 3.394344 3.872011 3.394945 34 H 6.361614 5.375431 8.101370 9.132786 9.444940 35 H 6.153064 5.069666 8.482884 9.620994 9.891016 36 H 4.821320 3.935732 7.737985 8.934081 9.432437 37 H 7.138330 5.888902 4.735462 5.356300 5.091527 38 H 7.381628 6.032969 5.566918 6.278725 5.906912 39 H 8.481123 7.152278 6.426483 6.944334 6.461073 16 17 18 19 20 16 C 0.000000 17 C 1.383516 0.000000 18 C 8.445117 7.269099 0.000000 19 O 6.052750 5.001620 3.181949 0.000000 20 C 5.116265 4.172303 4.318671 3.937501 0.000000 21 N 5.602907 4.530934 3.228374 2.942991 1.169913 22 C 4.911439 3.992992 4.520340 1.394917 4.099026 23 H 4.580854 3.439512 5.884596 5.210332 2.825959 24 H 6.665924 5.477398 7.074947 6.726619 5.651280 25 H 8.295782 7.250852 8.311898 8.632454 6.670705 26 H 9.325028 8.264278 7.718198 8.830546 6.351877 27 H 8.979357 7.837251 5.589070 7.234793 4.862569 28 H 7.474374 6.209681 3.490849 4.789000 3.296081 29 H 3.867460 3.399616 7.623272 6.670478 3.556852 30 H 3.396983 3.872202 9.558794 8.087547 5.337288 31 H 2.148734 3.385216 10.123789 7.940106 6.310123 32 H 1.083465 2.140663 8.961226 6.303907 5.938716 33 H 2.153836 1.083295 6.865739 4.351799 4.415352 34 H 8.782121 7.708403 1.095179 3.479119 4.574708 35 H 9.079978 7.868112 1.094429 3.467776 5.286747 36 H 8.839564 7.633851 1.095726 4.081851 4.340455 37 H 4.104777 3.256247 4.828176 2.081080 3.367879 38 H 4.683195 3.675735 5.057207 2.071015 4.566455 39 H 5.317514 4.621650 5.159459 2.046224 4.980277 21 22 23 24 25 21 N 0.000000 22 C 3.406042 0.000000 23 H 3.317757 5.083330 0.000000 24 H 5.699467 6.758528 3.144025 0.000000 25 H 6.949329 8.803605 4.299774 2.476123 0.000000 26 H 6.656748 9.274984 4.866147 4.285276 2.476161 27 H 4.958950 7.928378 4.501686 4.953833 4.291269 28 H 2.934329 5.552987 3.394833 4.296747 4.963436 29 H 4.545412 6.236181 2.370668 5.035949 5.618487 30 H 6.344126 7.322342 4.694705 7.150649 7.784064 31 H 7.056083 6.843363 5.872664 8.116880 9.325564 32 H 6.300813 5.029980 5.537809 7.431802 9.204365 33 H 4.492819 3.269272 3.768785 5.413795 7.448956 34 H 3.543901 4.783149 6.553127 8.038237 9.222558 35 H 4.161759 4.851769 6.579829 7.375164 8.718600 36 H 3.403830 5.347146 5.757092 6.832545 7.772027 37 H 2.938138 1.101041 4.513091 6.625199 8.525576 38 H 3.941911 1.100536 4.908196 6.174817 8.383592 39 H 4.311597 1.096230 6.120992 7.804715 9.886643 26 27 28 29 30 26 H 0.000000 27 H 2.472799 0.000000 28 H 4.293316 2.483777 0.000000 29 H 6.047776 5.938058 5.363978 0.000000 30 H 8.366991 8.351789 7.736558 2.477219 0.000000 31 H 10.237961 10.069701 8.934079 4.283539 2.473811 32 H 10.319192 9.934550 8.294713 4.950858 4.290325 33 H 8.536946 8.007463 6.139602 4.283842 4.955310 34 H 8.496262 6.251885 4.310332 8.058699 9.841438 35 H 8.244758 6.211876 4.123636 8.467605 10.422478 36 H 6.927101 4.695497 2.887514 7.524263 9.609816 37 H 8.936860 7.638131 5.412910 5.346540 6.313765 38 H 9.131077 8.028650 5.669313 6.208106 7.325176 39 H 10.364423 8.967439 6.583893 7.093082 7.924082 31 32 33 34 35 31 H 0.000000 32 H 2.474806 0.000000 33 H 4.290672 2.484290 0.000000 34 H 10.360734 9.262456 7.349482 0.000000 35 H 10.870278 9.526226 7.342153 1.761053 0.000000 36 H 10.430026 9.458160 7.333964 1.761337 1.763878 37 H 5.918390 4.344105 2.776166 5.030542 5.367516 38 H 6.758079 4.756519 2.754309 5.503976 5.269170 39 H 7.167202 5.234818 3.882729 5.256161 5.408349 36 37 38 39 36 H 0.000000 37 H 5.527575 0.000000 38 H 5.816480 1.773118 0.000000 39 H 6.085525 1.775077 1.772862 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2786461 0.2150849 0.1456570 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2041.6701678410 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2041.6393423221 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46497125 A.U. after 10 cycles Convg = 0.6789D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13432867D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103813 0.000030387 0.000106050 2 16 0.000579575 -0.000099732 -0.000741128 3 7 0.000076620 0.000290695 -0.000832506 4 6 -0.000030604 0.000271887 -0.000723449 5 6 -0.000072694 0.000022460 -0.000887438 6 13 -0.000872689 -0.001058484 0.000052468 7 8 0.000017886 0.000099186 -0.000518733 8 6 0.000291466 0.000047747 -0.000031599 9 6 0.000338496 0.000089437 0.000002169 10 6 -0.000004008 0.000114063 0.000194326 11 6 -0.000433870 0.000083595 0.000369266 12 6 -0.000473947 0.000044247 0.000323886 13 6 0.000276398 0.000009209 -0.000717898 14 6 0.000399059 0.000167604 -0.000004952 15 6 0.000153792 0.000338083 0.000499856 16 6 -0.000224526 0.000137919 0.000096898 17 6 -0.000347859 -0.000037300 -0.000640707 18 6 -0.000210349 -0.000246869 -0.000581016 19 8 -0.000232349 -0.000408400 -0.000084400 20 6 0.001790513 0.001425969 0.003491981 21 7 -0.000556245 -0.001532927 0.000744714 22 6 -0.000259325 0.000063915 0.000060393 23 1 -0.000012487 0.000041928 -0.000055988 24 1 0.000050914 0.000003358 -0.000015130 25 1 0.000056095 0.000010693 -0.000009984 26 1 0.000005724 0.000013296 0.000018116 27 1 -0.000060089 0.000008798 0.000043970 28 1 -0.000060890 0.000002367 0.000040678 29 1 0.000040916 -0.000008010 -0.000090375 30 1 0.000061515 0.000019442 0.000016619 31 1 0.000025232 0.000049637 0.000097535 32 1 -0.000037734 0.000015484 0.000035807 33 1 -0.000059449 -0.000008224 -0.000074088 34 1 0.000013490 -0.000011497 -0.000055133 35 1 -0.000064495 -0.000027855 -0.000086229 36 1 0.000011159 -0.000006173 -0.000072507 37 1 -0.000019887 -0.000016153 -0.000012902 38 1 -0.000039278 0.000048344 -0.000010285 39 1 -0.000012261 0.000011874 0.000051718 ------------------------------------------------------------------- Cartesian Forces: Max 0.003491981 RMS 0.000501655 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.867543 -1.403250 -0.609839 2 16 0 1.159567 -0.018792 -1.509240 3 7 0 -0.494528 -0.023595 -1.167638 4 6 0 -1.002522 -0.806742 -0.290979 5 6 0 -2.436351 -0.813061 -0.022738 6 13 0 1.263686 2.559612 0.443900 7 8 0 1.739869 1.216379 -0.820115 8 6 0 1.718931 -2.658934 -1.191849 9 6 0 2.257410 -3.764726 -0.550873 10 6 0 2.949351 -3.601054 0.645029 11 6 0 3.099611 -2.338362 1.205881 12 6 0 2.552102 -1.223596 0.582216 13 6 0 -2.944034 -1.695663 0.932421 14 6 0 -4.310903 -1.760435 1.159650 15 6 0 -5.169469 -0.939027 0.438662 16 6 0 -4.664165 -0.038029 -0.495864 17 6 0 -3.301701 0.028516 -0.726883 18 6 0 2.940427 3.241170 1.157977 19 8 0 0.152227 3.623574 -0.326724 20 6 0 -0.327188 0.595516 2.143398 21 7 0 0.312557 1.424221 1.622325 22 6 0 -1.166990 3.402848 -0.722604 23 1 0 -0.399396 -1.522368 0.273915 24 1 0 1.190751 -2.772087 -2.133328 25 1 0 2.146416 -4.749141 -0.989138 26 1 0 3.378675 -4.464439 1.139674 27 1 0 3.639201 -2.216810 2.137169 28 1 0 2.654092 -0.234695 1.010278 29 1 0 -2.263737 -2.318388 1.502886 30 1 0 -4.705703 -2.446938 1.898900 31 1 0 -6.238484 -0.993945 0.610829 32 1 0 -5.337355 0.609284 -1.045137 33 1 0 -2.888950 0.720909 -1.450590 34 1 0 2.755922 3.969543 1.954737 35 1 0 3.541839 3.744898 0.394872 36 1 0 3.559366 2.445675 1.587748 37 1 0 -1.723833 2.783127 -0.002767 38 1 0 -1.218551 2.896862 -1.698555 39 1 0 -1.692791 4.360096 -0.817052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796351 0.000000 3 N 2.791768 1.689007 0.000000 4 C 2.948688 2.603777 1.280589 0.000000 5 C 4.383664 3.971294 2.388457 1.458718 0.000000 6 Al 4.144790 3.236320 3.515868 4.124085 5.028214 7 O 2.631154 1.528820 2.578922 3.448726 4.711183 8 C 1.391964 2.717347 3.441657 3.412988 4.694724 9 C 2.394168 4.019421 4.685043 4.409577 5.569798 10 C 2.752334 4.547175 5.286235 4.929664 6.101197 11 C 2.385218 4.063995 4.889741 4.627519 5.872215 12 C 1.386323 2.786556 3.712674 3.683963 5.041743 13 C 5.061160 5.060943 3.634024 2.460966 1.396086 14 C 6.436759 6.331062 4.795581 3.736207 2.410292 15 C 7.129824 6.685645 5.027254 4.232414 2.774652 16 C 6.673831 5.911273 4.223429 3.747069 2.405759 17 C 5.365141 4.529596 2.842042 2.484733 1.397463 18 C 5.083984 4.573059 5.278834 5.833688 6.836711 19 O 5.318968 3.959787 3.798324 4.578474 5.145568 20 C 4.048731 3.991188 3.372575 2.889393 3.335386 21 N 3.923663 3.550551 3.245219 3.219838 3.907448 22 C 5.685040 4.211803 3.520052 4.234855 4.458136 23 H 2.436025 2.805485 2.081693 1.093154 2.177224 24 H 2.157031 2.823312 3.365551 3.473799 4.631224 25 H 3.378849 4.860100 5.416385 5.093696 6.117876 26 H 3.836039 5.630716 6.328229 5.883910 6.964071 27 H 3.368487 4.927085 5.728844 5.424922 6.599094 28 H 2.146849 2.937378 3.834278 3.923179 5.226302 29 H 4.729541 5.106864 3.940542 2.663398 2.150194 30 H 7.112707 7.205047 5.745453 4.604276 3.392964 31 H 8.207632 7.757369 6.090776 5.316352 3.858801 32 H 7.493352 6.543689 4.885541 4.622192 3.388833 33 H 5.276660 4.115956 2.523412 2.690173 2.143985 34 H 6.019400 5.518542 6.021611 6.479355 7.330989 35 H 5.506009 4.844195 5.738923 6.468310 7.529153 36 H 4.744037 4.628604 5.488488 5.909201 7.011537 37 H 5.549078 4.293508 3.278079 3.672944 3.666150 38 H 5.403725 3.767270 3.055348 3.967949 4.249109 39 H 6.777542 5.271597 4.558015 5.239222 5.286338 6 7 8 9 10 6 Al 0.000000 7 O 1.904930 0.000000 8 C 5.487818 3.893157 0.000000 9 C 6.478758 5.015152 1.386934 0.000000 10 C 6.390283 5.178528 2.403257 1.391313 0.000000 11 C 5.285960 4.311582 2.785346 2.414540 1.389793 12 C 3.998976 2.929118 2.429336 2.797870 2.411236 13 C 6.004242 5.787081 5.213795 5.791045 6.200411 14 C 7.088804 7.027996 6.534199 7.077133 7.507597 15 C 7.322976 7.346376 7.284690 8.007639 8.546591 16 C 6.539901 6.533783 6.935233 7.861266 8.483066 17 C 5.349761 5.180458 5.713610 6.732265 7.357417 18 C 1.945736 3.074731 6.467222 7.243567 6.861430 19 O 1.720819 2.925514 6.532451 7.685637 7.807910 20 C 3.045792 3.666143 5.089393 5.740292 5.531005 21 N 1.892734 2.836535 5.154573 5.952345 5.758575 22 C 2.824883 3.638679 6.730077 7.945447 8.238284 23 H 4.411042 3.643362 2.815592 3.573103 3.958885 24 H 5.922367 4.234846 1.085431 2.151106 3.391037 25 H 7.500045 5.981745 2.143082 1.083267 2.152512 26 H 7.368485 6.228816 3.383873 2.145875 1.083709 27 H 5.596824 4.913225 3.868497 3.395726 2.149070 28 H 3.172091 2.508338 3.405999 3.880164 3.398964 29 H 6.112204 5.824068 4.820708 5.172098 5.436676 30 H 7.925665 7.896729 7.132573 7.498193 7.842450 31 H 8.302902 8.401621 8.327202 9.011492 9.550628 32 H 7.042354 7.106778 7.777785 8.778195 9.447386 33 H 4.920804 4.697761 5.720390 6.885887 7.560209 34 H 2.548981 4.038822 7.410335 8.145276 7.685486 35 H 2.568519 3.334171 6.844687 7.677150 7.374051 36 H 2.567395 3.258765 6.096753 6.696109 6.150104 37 H 3.028983 3.888443 6.548479 7.682780 7.938266 38 H 3.296263 3.513961 6.304952 7.601068 8.067633 39 H 3.684088 4.654688 7.813265 9.038124 9.330975 11 12 13 14 15 11 C 0.000000 12 C 1.389757 0.000000 13 C 6.083870 5.527477 0.000000 14 C 7.433159 6.908145 1.387141 0.000000 15 C 8.421665 7.728147 2.401845 1.389845 0.000000 16 C 8.274278 7.392045 2.783271 2.414996 1.393008 17 C 7.093270 6.127686 2.419505 2.788878 2.404826 18 C 5.582008 4.518455 7.684405 8.808964 9.152152 19 O 6.825000 5.484581 6.282241 7.149573 7.051496 20 C 4.607551 3.746568 3.682913 4.731622 5.358044 21 N 4.700864 3.620542 4.562349 5.633159 6.085935 22 C 7.408402 6.077679 5.647283 6.331395 6.018326 23 H 3.711799 2.982558 2.634168 4.017598 4.808433 24 H 3.870682 3.409587 5.258702 6.491174 7.101242 25 H 3.396843 3.881134 6.239294 7.432807 8.371245 26 H 2.145336 3.390729 6.905484 8.151174 9.273117 27 H 1.083157 2.141527 6.712823 8.022965 9.061474 28 H 2.159204 1.082389 5.786148 7.131715 7.875972 29 H 5.371602 5.023795 1.084445 2.149421 3.387991 30 H 7.836771 7.477028 2.145221 1.083348 2.149691 31 H 9.453124 8.793632 3.383671 2.145758 1.084182 32 H 9.216186 8.261432 3.866717 3.395623 2.151072 33 H 7.230411 6.125231 3.394348 3.871999 3.394912 34 H 6.361491 5.375319 8.101184 9.132625 9.444806 35 H 6.152995 5.069577 8.482641 9.620766 9.890802 36 H 4.821225 3.935636 7.737851 8.933967 9.432347 37 H 7.138353 5.888944 4.735296 5.356128 5.091336 38 H 7.381723 6.033068 5.566921 6.278726 5.906902 39 H 8.481080 7.152251 6.426390 6.944262 6.461023 16 17 18 19 20 16 C 0.000000 17 C 1.383511 0.000000 18 C 8.445008 7.268976 0.000000 19 O 6.052567 5.001419 3.181923 0.000000 20 C 5.116293 4.172257 4.318316 3.937065 0.000000 21 N 5.602915 4.530964 3.228409 2.943068 1.169420 22 C 4.911341 3.992884 4.520355 1.394910 4.098823 23 H 4.580838 3.439508 5.884495 5.210161 2.825883 24 H 6.666063 5.477554 7.074837 6.726576 5.651131 25 H 8.295897 7.250983 8.311776 8.632377 6.670596 26 H 9.324986 8.264266 7.718083 8.830416 6.351695 27 H 8.979189 7.837117 5.588976 7.234628 4.862248 28 H 7.474224 6.209548 3.490765 4.788856 3.295640 29 H 3.867440 3.399587 7.623055 6.670177 3.556868 30 H 3.396979 3.872186 9.558601 8.087274 5.337386 31 H 2.148727 3.385201 10.123634 7.939878 6.310195 32 H 1.083466 2.140668 8.961150 6.303774 5.938747 33 H 2.153805 1.083294 6.865711 4.351700 4.415326 34 H 8.782014 7.708280 1.095170 3.479079 4.574410 35 H 9.079782 7.867902 1.094425 3.467693 5.286334 36 H 8.839496 7.633769 1.095719 4.081819 4.340177 37 H 4.104585 3.256056 4.828297 2.081081 3.367831 38 H 4.683194 3.675741 5.057215 2.071005 4.566325 39 H 5.317493 4.621614 5.159404 2.046211 4.980081 21 22 23 24 25 21 N 0.000000 22 C 3.406276 0.000000 23 H 3.317751 5.083306 0.000000 24 H 5.699575 6.758617 3.144072 0.000000 25 H 6.949329 8.803670 4.299828 2.476128 0.000000 26 H 6.656602 9.274985 4.866121 4.285278 2.476158 27 H 4.958703 7.928325 4.501580 4.953825 4.291258 28 H 2.934176 5.552951 3.394720 4.296741 4.963428 29 H 4.545182 6.236040 2.370609 5.036009 5.618558 30 H 6.343918 7.322210 4.694644 7.150717 7.784114 31 H 7.055975 6.843235 5.872622 8.117002 9.325660 32 H 6.300871 5.029907 5.537804 7.431958 9.204492 33 H 4.493006 3.269236 3.768832 5.413974 7.449114 34 H 3.543896 4.783152 6.553036 8.038135 9.222437 35 H 4.161784 4.851683 6.579669 7.374991 8.718450 36 H 3.403870 5.347182 5.757023 6.832407 7.771882 37 H 2.938440 1.101041 4.513089 6.625292 8.525656 38 H 3.942233 1.100527 4.908283 6.175010 8.383772 39 H 4.311768 1.096227 6.120986 7.804834 9.886725 26 27 28 29 30 26 H 0.000000 27 H 2.472793 0.000000 28 H 4.293309 2.483768 0.000000 29 H 6.047667 5.937787 5.363719 0.000000 30 H 8.366833 8.351476 7.736294 2.477205 0.000000 31 H 10.237858 10.069447 8.933864 4.283517 2.473809 32 H 10.319168 9.934406 8.294592 4.950839 4.290318 33 H 8.537004 8.007432 6.139575 4.283835 4.955293 34 H 8.496129 6.251755 4.310219 8.058488 9.841250 35 H 8.244669 6.211847 4.123588 8.467340 10.422230 36 H 6.926984 4.695424 2.887452 7.524097 9.609674 37 H 8.936888 7.638117 5.412923 5.346396 6.313594 38 H 9.131198 8.028709 5.669373 6.208097 7.325169 39 H 10.364409 8.967345 6.583817 7.092972 7.923998 31 32 33 34 35 31 H 0.000000 32 H 2.474792 0.000000 33 H 4.290635 2.484258 0.000000 34 H 10.360581 9.262381 7.349453 0.000000 35 H 10.870050 9.526058 7.342022 1.761054 0.000000 36 H 10.429919 9.458121 7.333969 1.761356 1.763871 37 H 5.918180 4.343924 2.776047 5.030666 5.367534 38 H 6.758059 4.756523 2.754359 5.503964 5.269052 39 H 7.167142 5.234832 3.882763 5.256082 5.408196 36 37 38 39 36 H 0.000000 37 H 5.527730 0.000000 38 H 5.816515 1.773116 0.000000 39 H 6.085493 1.775065 1.772853 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2786548 0.2150881 0.1456612 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2041.6945110172 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2041.6636847315 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46497195 A.U. after 7 cycles Convg = 0.4966D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13423356D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102889 0.000030952 0.000105484 2 16 0.000585230 -0.000100823 -0.000742988 3 7 0.000073207 0.000290715 -0.000801258 4 6 -0.000064478 0.000260584 -0.000782526 5 6 -0.000049540 0.000032347 -0.000878998 6 13 -0.000880115 -0.001060068 0.000067529 7 8 0.000012039 0.000099371 -0.000515296 8 6 0.000293910 0.000044918 -0.000033555 9 6 0.000339268 0.000088597 0.000001395 10 6 -0.000002425 0.000113905 0.000195319 11 6 -0.000434938 0.000086334 0.000371185 12 6 -0.000477206 0.000046105 0.000327879 13 6 0.000287832 0.000004215 -0.000721039 14 6 0.000396769 0.000164980 -0.000002505 15 6 0.000149919 0.000336282 0.000509923 16 6 -0.000229206 0.000140383 0.000094729 17 6 -0.000347540 -0.000033959 -0.000650374 18 6 -0.000214565 -0.000248649 -0.000587837 19 8 -0.000229805 -0.000410163 -0.000082814 20 6 0.001203132 0.000662534 0.003975609 21 7 0.000040727 -0.000760489 0.000236844 22 6 -0.000260692 0.000065342 0.000065261 23 1 -0.000000338 0.000045164 -0.000033083 24 1 0.000048984 0.000002531 -0.000016601 25 1 0.000053872 0.000009190 -0.000010805 26 1 0.000005203 0.000012703 0.000017268 27 1 -0.000058824 0.000008875 0.000043107 28 1 -0.000058643 -0.000000029 0.000038628 29 1 0.000039427 -0.000006973 -0.000085447 30 1 0.000057162 0.000018291 0.000017580 31 1 0.000019825 0.000048909 0.000094889 32 1 -0.000036103 0.000015403 0.000034359 33 1 -0.000054373 -0.000006788 -0.000070981 34 1 0.000015162 -0.000009023 -0.000050137 35 1 -0.000061902 -0.000025839 -0.000086354 36 1 0.000013672 -0.000007140 -0.000068704 37 1 -0.000018749 -0.000017487 -0.000012342 38 1 -0.000039232 0.000045237 -0.000014242 39 1 -0.000013778 0.000013562 0.000050896 ------------------------------------------------------------------- Cartesian Forces: Max 0.003975609 RMS 0.000482258 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000317 Magnitude of corrector gradient = 0.0052028607 Magnitude of analytic gradient = 0.0052164173 Magnitude of difference = 0.0000774561 Angle between gradients (degrees)= 0.8387 Pt 73 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.867542 -1.403245 -0.609852 2 16 0 1.159581 -0.018796 -1.509275 3 7 0 -0.494513 -0.023590 -1.167694 4 6 0 -1.002486 -0.806647 -0.290935 5 6 0 -2.436323 -0.812986 -0.022718 6 13 0 1.263651 2.559543 0.443903 7 8 0 1.739881 1.216359 -0.820111 8 6 0 1.718979 -2.658929 -1.191868 9 6 0 2.257454 -3.764711 -0.550871 10 6 0 2.949328 -3.601031 0.645067 11 6 0 3.099537 -2.338337 1.205929 12 6 0 2.552047 -1.223581 0.582233 13 6 0 -2.943994 -1.695597 0.932436 14 6 0 -4.310860 -1.760407 1.159654 15 6 0 -5.169439 -0.939018 0.438663 16 6 0 -4.664152 -0.038014 -0.495864 17 6 0 -3.301690 0.028559 -0.726877 18 6 0 2.940389 3.241125 1.157944 19 8 0 0.152141 3.623486 -0.326660 20 6 0 -0.327131 0.595439 2.143279 21 7 0 0.312604 1.424219 1.622358 22 6 0 -1.167065 3.402837 -0.722598 23 1 0 -0.399368 -1.522277 0.273967 24 1 0 1.190828 -2.772091 -2.133363 25 1 0 2.146488 -4.749127 -0.989141 26 1 0 3.378640 -4.464413 1.139728 27 1 0 3.639094 -2.216779 2.137233 28 1 0 2.654027 -0.234677 1.010289 29 1 0 -2.263697 -2.318294 1.502933 30 1 0 -4.705659 -2.446924 1.898893 31 1 0 -6.238456 -0.993974 0.610798 32 1 0 -5.337346 0.609276 -1.045155 33 1 0 -2.888941 0.720961 -1.450576 34 1 0 2.755885 3.969480 1.954727 35 1 0 3.541789 3.744882 0.394853 36 1 0 3.559349 2.445638 1.587703 37 1 0 -1.723957 2.783098 -0.002815 38 1 0 -1.218600 2.896905 -1.698577 39 1 0 -1.692825 4.360110 -0.817019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796349 0.000000 3 N 2.791763 1.689002 0.000000 4 C 2.948677 2.603765 1.280594 0.000000 5 C 4.383650 3.971286 2.388460 1.458722 0.000000 6 Al 4.144728 3.236289 3.515815 4.123905 5.028070 7 O 2.631127 1.528824 2.578915 3.448645 4.711131 8 C 1.391961 2.717347 3.441677 3.413063 4.694779 9 C 2.394166 4.019421 4.685059 4.409639 5.569844 10 C 2.752335 4.547174 5.286230 4.929657 6.101178 11 C 2.385218 4.063992 4.889717 4.627447 5.872138 12 C 1.386324 2.786552 3.712647 3.683879 5.041665 13 C 5.061127 5.060923 3.634022 2.460960 1.396085 14 C 6.436721 6.331044 4.795581 3.736203 2.410291 15 C 7.129797 6.685639 5.027259 4.232415 2.774650 16 C 6.673820 5.911280 4.223441 3.747078 2.405758 17 C 5.365140 4.529606 2.842056 2.484745 1.397462 18 C 5.083923 4.573010 5.278779 5.833521 6.836578 19 O 5.318912 3.959765 3.798245 4.578266 5.145368 20 C 4.048588 3.991084 3.372500 2.889178 3.335250 21 N 3.923665 3.550604 3.245301 3.219769 3.907423 22 C 5.685066 4.211854 3.520063 4.234758 4.458028 23 H 2.436018 2.805482 2.081706 1.093157 2.177223 24 H 2.157027 2.823313 3.365583 3.473922 4.631321 25 H 3.378846 4.860098 5.416407 5.093788 6.117952 26 H 3.836039 5.630715 6.328224 5.883903 6.964050 27 H 3.368488 4.927082 5.728815 5.424826 6.598993 28 H 2.146850 2.937375 3.834249 3.923062 5.226203 29 H 4.729515 5.106851 3.940549 2.663399 2.150201 30 H 7.112668 7.205030 5.745455 4.604275 3.392968 31 H 8.207601 7.757361 6.090777 5.316353 3.858798 32 H 7.493340 6.543695 4.885547 4.622196 3.388826 33 H 5.276666 4.115971 2.523424 2.690179 2.143976 34 H 6.019334 5.518500 6.021561 6.479177 7.330844 35 H 5.505974 4.844161 5.738874 6.468165 7.529034 36 H 4.743981 4.628563 5.488451 5.909059 7.011431 37 H 5.549129 4.293579 3.278105 3.672847 3.666017 38 H 5.403784 3.767345 3.055393 3.967928 4.249075 39 H 6.777566 5.271647 4.558043 5.239151 5.286267 6 7 8 9 10 6 Al 0.000000 7 O 1.904906 0.000000 8 C 5.487760 3.893135 0.000000 9 C 6.478688 5.015120 1.386934 0.000000 10 C 6.390199 5.178490 2.403258 1.391313 0.000000 11 C 5.285867 4.311539 2.785345 2.414537 1.389792 12 C 3.998890 2.929076 2.429334 2.797866 2.411234 13 C 6.004095 5.787019 5.213827 5.791070 6.200363 14 C 7.088684 7.027950 6.534215 7.077138 7.507532 15 C 7.322882 7.346350 7.284712 8.007650 8.546538 16 C 6.539825 6.533775 6.935270 7.861293 8.483036 17 C 5.349667 5.180444 5.713661 6.732307 7.357404 18 C 1.945728 3.074670 6.467155 7.243493 6.861357 19 O 1.720813 2.925521 6.532404 7.685576 7.807827 20 C 3.045680 3.666028 5.089272 5.740160 5.530840 21 N 1.892672 2.836543 5.154595 5.952340 5.758519 22 C 2.824933 3.638754 6.730117 7.945475 8.238287 23 H 4.410868 3.643284 2.815678 3.573174 3.958876 24 H 5.922324 4.234835 1.085431 2.151108 3.391038 25 H 7.499978 5.981716 2.143080 1.083268 2.152513 26 H 7.368399 6.228777 3.383872 2.145872 1.083709 27 H 5.596726 4.913179 3.868495 3.395722 2.149067 28 H 3.172003 2.508292 3.405996 3.880159 3.398960 29 H 6.112039 5.823997 4.820756 5.172141 5.436633 30 H 7.925551 7.896683 7.132582 7.498190 7.842377 31 H 8.302828 8.401603 8.327212 9.011490 9.550566 32 H 7.042300 7.106781 7.777815 8.778215 9.447355 33 H 4.920717 4.697755 5.720447 6.885935 7.560207 34 H 2.548975 4.038770 7.410265 8.145192 7.685393 35 H 2.568531 3.334133 6.844642 7.677102 7.374012 36 H 2.567388 3.258705 6.096686 6.696034 6.150032 37 H 3.029081 3.888549 6.548535 7.682825 7.938290 38 H 3.296301 3.514050 6.305030 7.601138 8.067680 39 H 3.684117 4.654745 7.813311 9.038156 9.330973 11 12 13 14 15 11 C 0.000000 12 C 1.389757 0.000000 13 C 6.083763 5.527378 0.000000 14 C 7.433043 6.908046 1.387138 0.000000 15 C 8.421565 7.728062 2.401839 1.389844 0.000000 16 C 8.274203 7.391982 2.783265 2.414993 1.393005 17 C 7.093211 6.127631 2.419501 2.788875 2.404823 18 C 5.581938 4.518390 7.684272 8.808855 9.152064 19 O 6.824904 5.484496 6.282040 7.149393 7.051339 20 C 4.607355 3.746381 3.682793 4.731557 5.358006 21 N 4.700769 3.620470 4.562310 5.633148 6.085953 22 C 7.408386 6.077674 5.647181 6.331304 6.018242 23 H 3.711716 2.982465 2.634150 4.017577 4.808420 24 H 3.870682 3.409584 5.258774 6.491228 7.101300 25 H 3.396842 3.881130 6.239352 7.432841 8.371281 26 H 2.145339 3.390730 6.905433 8.151102 9.273056 27 H 1.083156 2.141527 6.712690 8.022824 9.061350 28 H 2.159199 1.082387 5.786034 7.131607 7.875879 29 H 5.371489 5.023692 1.084445 2.149408 3.387980 30 H 7.836649 7.476929 2.145226 1.083349 2.149685 31 H 9.453021 8.793548 3.383668 2.145760 1.084181 32 H 9.216116 8.261373 3.866709 3.395622 2.151074 33 H 7.230366 6.125187 3.394338 3.871994 3.394911 34 H 6.361395 5.375236 8.101037 9.132504 9.444711 35 H 6.152966 5.069548 8.482523 9.620667 9.890720 36 H 4.821162 3.935580 7.737743 8.933881 9.432281 37 H 7.138365 5.888970 4.735177 5.356010 5.091208 38 H 7.381749 6.033098 5.566892 6.278703 5.906880 39 H 8.481052 7.152234 6.426322 6.944212 6.460986 16 17 18 19 20 16 C 0.000000 17 C 1.383510 0.000000 18 C 8.444932 7.268884 0.000000 19 O 6.052429 5.001262 3.181913 0.000000 20 C 5.116257 4.172188 4.318243 3.936924 0.000000 21 N 5.602954 4.530993 3.228324 2.942991 1.169399 22 C 4.911261 3.992793 4.520372 1.394904 4.098807 23 H 4.580836 3.439514 5.884333 5.209971 2.825645 24 H 6.666136 5.477642 7.074774 6.726549 5.651029 25 H 8.295946 7.251050 8.311701 8.632320 6.670475 26 H 9.324948 8.264250 7.718012 8.830328 6.351532 27 H 8.979093 7.837037 5.588909 7.234522 4.862052 28 H 7.474149 6.209477 3.490702 4.788767 3.295461 29 H 3.867434 3.399589 7.622904 6.669966 3.556709 30 H 3.396973 3.872185 9.558501 8.087100 5.337341 31 H 2.148720 3.385195 10.123568 7.939742 6.310190 32 H 1.083465 2.140660 8.961092 6.303663 5.938734 33 H 2.153808 1.083292 6.865617 4.351555 4.415249 34 H 8.781933 7.708182 1.095173 3.479068 4.574351 35 H 9.079711 7.867817 1.094423 3.467713 5.286258 36 H 8.839443 7.633702 1.095721 4.081810 4.340118 37 H 4.104451 3.255917 4.828381 2.081074 3.367892 38 H 4.683171 3.675714 5.057212 2.070993 4.566325 39 H 5.317464 4.621569 5.159387 2.046208 4.980083 21 22 23 24 25 21 N 0.000000 22 C 3.406342 0.000000 23 H 3.317664 5.083232 0.000000 24 H 5.699625 6.758673 3.144200 0.000000 25 H 6.949335 8.803704 4.299929 2.476126 0.000000 26 H 6.656537 9.274983 4.866112 4.285277 2.476155 27 H 4.958578 7.928296 4.501474 4.953824 4.291256 28 H 2.934079 5.552940 3.394599 4.296739 4.963424 29 H 4.545107 6.235939 2.370596 5.036101 5.618640 30 H 6.343909 7.322128 4.694625 7.150760 7.784138 31 H 7.056012 6.843165 5.872607 8.117043 9.325678 32 H 6.300928 5.029838 5.537800 7.432018 9.204531 33 H 4.493038 3.269140 3.768838 5.414067 7.449183 34 H 3.543789 4.783167 6.552859 8.038075 9.222355 35 H 4.161716 4.851700 6.579536 7.374947 8.718400 36 H 3.403799 5.347215 5.756882 6.832344 7.771804 37 H 2.938592 1.101041 4.513025 6.625355 8.525702 38 H 3.942335 1.100527 4.908283 6.175103 8.383849 39 H 4.311817 1.096225 6.120928 7.804903 9.886767 26 27 28 29 30 26 H 0.000000 27 H 2.472794 0.000000 28 H 4.293307 2.483765 0.000000 29 H 6.047620 5.937641 5.363597 0.000000 30 H 8.366749 8.351328 7.736189 2.477198 0.000000 31 H 10.237785 10.069322 8.933778 4.283508 2.473806 32 H 10.319130 9.934317 8.294525 4.950832 4.290315 33 H 8.536999 8.007367 6.139511 4.283832 4.955290 34 H 8.496034 6.251653 4.310136 8.058314 9.841137 35 H 8.244633 6.211824 4.123563 8.467208 10.422140 36 H 6.926914 4.695367 2.887404 7.523969 9.609597 37 H 8.936907 7.638121 5.412955 5.346289 6.313491 38 H 9.131242 8.028723 5.669391 6.208075 7.325153 39 H 10.364401 8.967298 6.583786 7.092895 7.923955 31 32 33 34 35 31 H 0.000000 32 H 2.474791 0.000000 33 H 4.290631 2.484255 0.000000 34 H 10.360511 9.262324 7.349355 0.000000 35 H 10.869986 9.526001 7.341935 1.761049 0.000000 36 H 10.429874 9.458084 7.333901 1.761350 1.763869 37 H 5.918066 4.343795 2.775899 5.030750 5.367611 38 H 6.758041 4.756498 2.754320 5.503960 5.269044 39 H 7.167123 5.234820 3.882718 5.256061 5.408172 36 37 38 39 36 H 0.000000 37 H 5.527834 0.000000 38 H 5.816535 1.773118 0.000000 39 H 6.085493 1.775067 1.772852 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2786607 0.2150902 0.1456640 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2041.7076277200 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2041.6768008719 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46497195 A.U. after 5 cycles Convg = 0.7834D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13421025D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102791 0.000030409 0.000105104 2 16 0.000588029 -0.000099691 -0.000740731 3 7 0.000072260 0.000291106 -0.000795103 4 6 -0.000069784 0.000250324 -0.000794606 5 6 -0.000047231 0.000032261 -0.000875918 6 13 -0.000873333 -0.001046521 0.000061963 7 8 0.000011377 0.000099013 -0.000518649 8 6 0.000292623 0.000043826 -0.000033927 9 6 0.000337070 0.000087556 0.000001300 10 6 -0.000002631 0.000113141 0.000194690 11 6 -0.000433033 0.000086042 0.000370187 12 6 -0.000475764 0.000045706 0.000327395 13 6 0.000288449 0.000003320 -0.000716589 14 6 0.000393657 0.000164458 -0.000002256 15 6 0.000147547 0.000335199 0.000506852 16 6 -0.000227865 0.000141164 0.000092623 17 6 -0.000344164 -0.000033404 -0.000648592 18 6 -0.000212119 -0.000245774 -0.000583017 19 8 -0.000228659 -0.000406081 -0.000085134 20 6 0.001179254 0.000632877 0.003999944 21 7 0.000056026 -0.000741838 0.000223807 22 6 -0.000258538 0.000062758 0.000064712 23 1 -0.000000544 0.000050157 -0.000032260 24 1 0.000049670 0.000002334 -0.000016755 25 1 0.000054442 0.000009182 -0.000010861 26 1 0.000005446 0.000013037 0.000017626 27 1 -0.000059317 0.000009329 0.000043996 28 1 -0.000059187 0.000000462 0.000039139 29 1 0.000040647 -0.000006682 -0.000087171 30 1 0.000058488 0.000018666 0.000017696 31 1 0.000019576 0.000049310 0.000096561 32 1 -0.000037484 0.000015847 0.000034708 33 1 -0.000055012 -0.000005929 -0.000072830 34 1 0.000014889 -0.000010020 -0.000051588 35 1 -0.000061342 -0.000025686 -0.000087816 36 1 0.000013435 -0.000007316 -0.000069568 37 1 -0.000019116 -0.000017583 -0.000011844 38 1 -0.000040560 0.000045004 -0.000014252 39 1 -0.000014409 0.000014038 0.000051165 ------------------------------------------------------------------- Cartesian Forces: Max 0.003999944 RMS 0.000482179 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000086 Magnitude of corrector gradient = 0.0052067143 Magnitude of analytic gradient = 0.0052155644 Magnitude of difference = 0.0000257263 Angle between gradients (degrees)= 0.2656 Pt 73 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.867544 -1.403248 -0.609846 2 16 0 1.159571 -0.018793 -1.509251 3 7 0 -0.494524 -0.023599 -1.167652 4 6 0 -1.002507 -0.806712 -0.290952 5 6 0 -2.436338 -0.813034 -0.022713 6 13 0 1.263677 2.559589 0.443897 7 8 0 1.739875 1.216369 -0.820111 8 6 0 1.718942 -2.658932 -1.191855 9 6 0 2.257418 -3.764722 -0.550872 10 6 0 2.949341 -3.601048 0.645040 11 6 0 3.099592 -2.338354 1.205891 12 6 0 2.552093 -1.223590 0.582215 13 6 0 -2.944025 -1.695634 0.932446 14 6 0 -4.310897 -1.760426 1.159650 15 6 0 -5.169461 -0.939033 0.438643 16 6 0 -4.664152 -0.038025 -0.495869 17 6 0 -3.301688 0.028535 -0.726864 18 6 0 2.940413 3.241156 1.157987 19 8 0 0.152195 3.623544 -0.326696 20 6 0 -0.327158 0.595503 2.143384 21 7 0 0.312555 1.424206 1.622268 22 6 0 -1.167013 3.402839 -0.722606 23 1 0 -0.399386 -1.522347 0.273943 24 1 0 1.190748 -2.772090 -2.133325 25 1 0 2.146408 -4.749139 -0.989127 26 1 0 3.378658 -4.464435 1.139687 27 1 0 3.639201 -2.216800 2.137166 28 1 0 2.654109 -0.234684 1.010256 29 1 0 -2.263742 -2.318335 1.502956 30 1 0 -4.705714 -2.446942 1.898879 31 1 0 -6.238483 -0.994001 0.610744 32 1 0 -5.337333 0.609271 -1.045171 33 1 0 -2.888917 0.720942 -1.450545 34 1 0 2.755871 3.969511 1.954760 35 1 0 3.541871 3.744907 0.394938 36 1 0 3.559332 2.445661 1.587790 37 1 0 -1.723887 2.783149 -0.002770 38 1 0 -1.218545 2.896825 -1.698543 39 1 0 -1.692790 4.360094 -0.817103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796349 0.000000 3 N 2.791764 1.689007 0.000000 4 C 2.948684 2.603776 1.280591 0.000000 5 C 4.383660 3.971294 2.388459 1.458720 0.000000 6 Al 4.144769 3.236307 3.515853 4.124024 5.028164 7 O 2.631142 1.528821 2.578923 3.448699 4.711166 8 C 1.391962 2.717346 3.441656 3.413009 4.694740 9 C 2.394167 4.019420 4.685040 4.409591 5.569807 10 C 2.752334 4.547174 5.286227 4.929655 6.101184 11 C 2.385218 4.063993 4.889730 4.627492 5.872187 12 C 1.386323 2.786554 3.712665 3.683936 5.041719 13 C 5.061161 5.060947 3.634029 2.460971 1.396086 14 C 6.436756 6.331062 4.795582 3.736210 2.410291 15 C 7.129815 6.685640 5.027249 4.232413 2.774650 16 C 6.673821 5.911266 4.223423 3.747068 2.405759 17 C 5.365133 4.529592 2.842038 2.484732 1.397462 18 C 5.083972 4.573054 5.278827 5.833633 6.836663 19 O 5.318951 3.959781 3.798303 4.578404 5.145497 20 C 4.048703 3.991173 3.372574 2.889341 3.335355 21 N 3.923623 3.550507 3.245176 3.219751 3.907381 22 C 5.685044 4.211814 3.520055 4.234820 4.458096 23 H 2.436029 2.805495 2.081704 1.093158 2.177224 24 H 2.157028 2.823311 3.365541 3.473819 4.631235 25 H 3.378846 4.860097 5.416375 5.093706 6.117879 26 H 3.836039 5.630715 6.328220 5.883899 6.964056 27 H 3.368487 4.927084 5.728842 5.424901 6.599076 28 H 2.146848 2.937374 3.834283 3.923161 5.226295 29 H 4.729571 5.106893 3.940570 2.663423 2.150205 30 H 7.112715 7.205056 5.745461 4.604287 3.392969 31 H 8.207618 7.757359 6.090766 5.316350 3.858798 32 H 7.493330 6.543669 4.885523 4.622183 3.388827 33 H 5.276636 4.115934 2.523389 2.690154 2.143972 34 H 6.019374 5.518525 6.021582 6.479269 7.330905 35 H 5.506039 4.844247 5.738973 6.468311 7.529160 36 H 4.744033 4.628612 5.488483 5.909143 7.011481 37 H 5.549129 4.293565 3.278127 3.672946 3.666131 38 H 5.403687 3.767240 3.055311 3.967892 4.249057 39 H 6.777540 5.271593 4.558014 5.239199 5.286320 6 7 8 9 10 6 Al 0.000000 7 O 1.904920 0.000000 8 C 5.487797 3.893147 0.000000 9 C 6.478734 5.015138 1.386934 0.000000 10 C 6.390255 5.178511 2.403257 1.391313 0.000000 11 C 5.285931 4.311563 2.785345 2.414538 1.389793 12 C 3.998949 2.929099 2.429335 2.797868 2.411235 13 C 6.004196 5.787067 5.213814 5.791059 6.200400 14 C 7.088774 7.027988 6.534206 7.077136 7.507581 15 C 7.322954 7.346369 7.284687 8.007633 8.546570 16 C 6.539872 6.533774 6.935232 7.861262 8.483047 17 C 5.349717 5.180444 5.713617 6.732268 7.357401 18 C 1.945739 3.074723 6.467208 7.243549 6.861410 19 O 1.720816 2.925522 6.532435 7.685616 7.807882 20 C 3.045758 3.666115 5.089370 5.740262 5.530960 21 N 1.892693 2.836487 5.154535 5.952310 5.758540 22 C 2.824900 3.638703 6.730082 7.945448 8.238280 23 H 4.410993 3.643344 2.815618 3.573118 3.958874 24 H 5.922347 4.234841 1.085431 2.151107 3.391037 25 H 7.500018 5.981732 2.143079 1.083268 2.152514 26 H 7.368458 6.228800 3.383871 2.145872 1.083709 27 H 5.596800 4.913205 3.868495 3.395722 2.149066 28 H 3.172069 2.508311 3.405996 3.880161 3.398963 29 H 6.112155 5.824064 4.820766 5.172150 5.436691 30 H 7.925652 7.896732 7.132586 7.498202 7.842445 31 H 8.302906 8.401624 8.327182 9.011469 9.550601 32 H 7.042330 7.106765 7.777769 8.778177 9.447358 33 H 4.920729 4.697724 5.720388 6.885881 7.560181 34 H 2.548966 4.038805 7.410308 8.145244 7.685451 35 H 2.568568 3.334222 6.844716 7.677167 7.374055 36 H 2.567391 3.258768 6.096748 6.696096 6.150086 37 H 3.029032 3.888508 6.548529 7.682826 7.938305 38 H 3.296241 3.513947 6.304919 7.601031 8.067590 39 H 3.684106 4.654697 7.813263 9.038122 9.330971 11 12 13 14 15 11 C 0.000000 12 C 1.389757 0.000000 13 C 6.083844 5.527458 0.000000 14 C 7.433134 6.908129 1.387141 0.000000 15 C 8.421639 7.728128 2.401843 1.389845 0.000000 16 C 8.274251 7.392024 2.783270 2.414995 1.393006 17 C 7.093242 6.127663 2.419503 2.788874 2.404822 18 C 5.581986 4.518436 7.684359 8.808934 9.152130 19 O 6.824969 5.484555 6.282172 7.149514 7.051445 20 C 4.607496 3.746523 3.682890 4.731629 5.358063 21 N 4.700830 3.620506 4.562299 5.633135 6.085915 22 C 7.408395 6.077677 5.647247 6.331366 6.018300 23 H 3.711770 2.982534 2.634168 4.017596 4.808430 24 H 3.870682 3.409585 5.258712 6.491167 7.101223 25 H 3.396844 3.881132 6.239298 7.432795 8.371223 26 H 2.145339 3.390731 6.905470 8.151154 9.273092 27 H 1.083156 2.141528 6.712810 8.022959 9.061467 28 H 2.159203 1.082387 5.786150 7.131726 7.875982 29 H 5.371592 5.023793 1.084445 2.149410 3.387984 30 H 7.836761 7.477028 2.145228 1.083349 2.149684 31 H 9.453101 8.793619 3.383672 2.145761 1.084181 32 H 9.216153 8.261405 3.866715 3.395625 2.151076 33 H 7.230366 6.125186 3.394338 3.871993 3.394912 34 H 6.361455 5.375287 8.101099 9.132556 9.444750 35 H 6.152993 5.069586 8.482644 9.620782 9.890829 36 H 4.821204 3.935622 7.737794 8.933922 9.432312 37 H 7.138389 5.888987 4.735278 5.356109 5.091312 38 H 7.381676 6.033025 5.566872 6.278685 5.906869 39 H 8.481075 7.152248 6.426380 6.944264 6.461028 16 17 18 19 20 16 C 0.000000 17 C 1.383510 0.000000 18 C 8.444980 7.268935 0.000000 19 O 6.052513 5.001353 3.181928 0.000000 20 C 5.116301 4.172242 4.318276 3.937017 0.000000 21 N 5.602878 4.530902 3.228390 2.943003 1.169420 22 C 4.911307 3.992841 4.520367 1.394907 4.098828 23 H 4.580836 3.439507 5.884449 5.210106 2.825829 24 H 6.666051 5.477555 7.074828 6.726562 5.651103 25 H 8.295881 7.250979 8.311760 8.632353 6.670559 26 H 9.324964 8.264249 7.718064 8.830388 6.351649 27 H 8.979177 7.837100 5.588952 7.234601 4.862210 28 H 7.474225 6.209540 3.490739 4.788835 3.295625 29 H 3.867439 3.399592 7.623003 6.670105 3.556819 30 H 3.396974 3.872184 9.558590 8.087229 5.337416 31 H 2.148721 3.385194 10.123644 7.939854 6.310251 32 H 1.083465 2.140660 8.961128 6.303727 5.938765 33 H 2.153810 1.083292 6.865639 4.351609 4.415277 34 H 8.781952 7.708204 1.095174 3.479061 4.574338 35 H 9.079809 7.867919 1.094422 3.467764 5.286321 36 H 8.839458 7.633722 1.095720 4.081819 4.340112 37 H 4.104549 3.256019 4.828335 2.081076 3.367881 38 H 4.683159 3.675694 5.057199 2.070994 4.566295 39 H 5.317484 4.621590 5.159416 2.046210 4.980118 21 22 23 24 25 21 N 0.000000 22 C 3.406251 0.000000 23 H 3.317682 5.083288 0.000000 24 H 5.699527 6.758618 3.144094 0.000000 25 H 6.949287 8.803666 4.299837 2.476125 0.000000 26 H 6.656572 9.274980 4.866108 4.285276 2.476156 27 H 4.958691 7.928325 4.501560 4.953823 4.291256 28 H 2.934169 5.552959 3.394711 4.296738 4.963426 29 H 4.545124 6.236006 2.370632 5.036063 5.618604 30 H 6.343921 7.322194 4.694652 7.150710 7.784104 31 H 7.055991 6.843232 5.872618 8.116957 9.325612 32 H 6.300841 5.029875 5.537796 7.431926 9.204460 33 H 4.492904 3.269161 3.768816 5.413975 7.449107 34 H 3.543856 4.783140 6.552960 8.038111 9.222406 35 H 4.161787 4.851753 6.579674 7.375035 8.718473 36 H 3.403838 5.347191 5.756972 6.832409 7.771873 37 H 2.938464 1.101040 4.513110 6.625333 8.525693 38 H 3.942165 1.100527 4.908238 6.174975 8.383731 39 H 4.311772 1.096225 6.120979 7.804824 9.886716 26 27 28 29 30 26 H 0.000000 27 H 2.472793 0.000000 28 H 4.293310 2.483771 0.000000 29 H 6.047676 5.937783 5.363731 0.000000 30 H 8.366822 8.351488 7.736326 2.477200 0.000000 31 H 10.237826 10.069450 8.933888 4.283511 2.473804 32 H 10.319137 9.934390 8.294588 4.950837 4.290316 33 H 8.536974 8.007392 6.139536 4.283832 4.955289 34 H 8.496096 6.251719 4.310185 8.058390 9.841201 35 H 8.244670 6.211826 4.123576 8.467334 10.422260 36 H 6.926966 4.695396 2.887425 7.524031 9.609647 37 H 8.936925 7.638162 5.412983 5.346380 6.313589 38 H 9.131154 8.028669 5.669338 6.208053 7.325138 39 H 10.364406 8.967350 6.583825 7.092959 7.924015 31 32 33 34 35 31 H 0.000000 32 H 2.474794 0.000000 33 H 4.290633 2.484259 0.000000 34 H 10.360561 9.262330 7.349349 0.000000 35 H 10.870103 9.526091 7.342016 1.761048 0.000000 36 H 10.429912 9.458090 7.333897 1.761344 1.763871 37 H 5.918178 4.343885 2.775976 5.030667 5.367621 38 H 6.758040 4.756492 2.754289 5.503932 5.269105 39 H 7.167176 5.234825 3.882704 5.256079 5.408251 36 37 38 39 36 H 0.000000 37 H 5.527764 0.000000 38 H 5.816497 1.773116 0.000000 39 H 6.085503 1.775067 1.772852 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2786572 0.2150890 0.1456622 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2041.7002196731 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2041.6693931608 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46497184 A.U. after 5 cycles Convg = 0.6927D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13424348D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102934 0.000030850 0.000105186 2 16 0.000585881 -0.000100593 -0.000742100 3 7 0.000072691 0.000289850 -0.000797945 4 6 -0.000065403 0.000256166 -0.000786045 5 6 -0.000048160 0.000032525 -0.000876544 6 13 -0.000875923 -0.001053467 0.000061426 7 8 0.000012615 0.000099481 -0.000518053 8 6 0.000291824 0.000044109 -0.000032962 9 6 0.000336615 0.000087960 0.000001717 10 6 -0.000002628 0.000112997 0.000194511 11 6 -0.000432502 0.000086345 0.000369500 12 6 -0.000474853 0.000045773 0.000327186 13 6 0.000287440 0.000003970 -0.000717899 14 6 0.000394461 0.000164660 -0.000002994 15 6 0.000148224 0.000334489 0.000505865 16 6 -0.000228415 0.000140600 0.000092854 17 6 -0.000344913 -0.000033569 -0.000648762 18 6 -0.000215367 -0.000247832 -0.000581327 19 8 -0.000228349 -0.000406830 -0.000083701 20 6 0.001202410 0.000662237 0.003976000 21 7 0.000037356 -0.000766098 0.000246101 22 6 -0.000258592 0.000063203 0.000064138 23 1 -0.000000610 0.000048669 -0.000033621 24 1 0.000050047 0.000002452 -0.000017153 25 1 0.000055092 0.000009356 -0.000010966 26 1 0.000005429 0.000013126 0.000017698 27 1 -0.000059914 0.000009299 0.000044535 28 1 -0.000059847 0.000000419 0.000039566 29 1 0.000040792 -0.000007202 -0.000087884 30 1 0.000058760 0.000018828 0.000018020 31 1 0.000019860 0.000050055 0.000097439 32 1 -0.000037468 0.000016010 0.000035158 33 1 -0.000055488 -0.000006377 -0.000073399 34 1 0.000015062 -0.000009615 -0.000051575 35 1 -0.000062546 -0.000026234 -0.000088867 36 1 0.000013819 -0.000007565 -0.000069791 37 1 -0.000019317 -0.000017624 -0.000011792 38 1 -0.000040756 0.000045029 -0.000014733 39 1 -0.000014391 0.000014547 0.000051213 ------------------------------------------------------------------- Cartesian Forces: Max 0.003976000 RMS 0.000481830 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000088 Magnitude of corrector gradient = 0.0052147807 Magnitude of analytic gradient = 0.0052117908 Magnitude of difference = 0.0000283035 Angle between gradients (degrees)= 0.3093 Pt 73 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17229 NET REACTION COORDINATE UP TO THIS POINT = 5.51563 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.867014 -1.403092 -0.609304 2 16 0 1.160706 -0.018987 -1.510684 3 7 0 -0.494203 -0.022313 -1.171182 4 6 0 -1.002847 -0.805399 -0.295010 5 6 0 -2.436592 -0.812867 -0.027232 6 13 0 1.261674 2.557186 0.444039 7 8 0 1.739923 1.216754 -0.822114 8 6 0 1.720453 -2.658706 -1.192029 9 6 0 2.259159 -3.764269 -0.550864 10 6 0 2.949326 -3.600463 0.646046 11 6 0 3.097355 -2.337909 1.207802 12 6 0 2.549638 -1.223355 0.583903 13 6 0 -2.942541 -1.695611 0.928752 14 6 0 -4.308861 -1.759576 1.159637 15 6 0 -5.168694 -0.937303 0.441256 16 6 0 -4.665326 -0.037298 -0.495389 17 6 0 -3.303464 0.028365 -0.730205 18 6 0 2.939318 3.239885 1.154976 19 8 0 0.151307 3.621970 -0.327023 20 6 0 -0.320919 0.598967 2.163797 21 7 0 0.312668 1.420752 1.623420 22 6 0 -1.168353 3.403163 -0.722271 23 1 0 -0.399446 -1.519367 0.271853 24 1 0 1.193824 -2.771941 -2.134371 25 1 0 2.149788 -4.748569 -0.989797 26 1 0 3.378991 -4.463628 1.140778 27 1 0 3.635523 -2.216230 2.139893 28 1 0 2.650438 -0.234658 1.012676 29 1 0 -2.261235 -2.318760 1.497565 30 1 0 -4.702099 -2.445792 1.899977 31 1 0 -6.237251 -0.990942 0.616715 32 1 0 -5.339635 0.610245 -1.043019 33 1 0 -2.892329 0.720554 -1.455043 34 1 0 2.756797 3.968907 1.951582 35 1 0 3.538054 3.743309 0.389506 36 1 0 3.560171 2.445201 1.583482 37 1 0 -1.725064 2.782054 -0.003503 38 1 0 -1.221047 2.899619 -1.699432 39 1 0 -1.693678 4.360964 -0.813927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796414 0.000000 3 N 2.792419 1.689378 0.000000 4 C 2.948241 2.603320 1.280477 0.000000 5 C 4.382716 3.971326 2.388822 1.458556 0.000000 6 Al 4.142435 3.235399 3.513668 4.120829 5.025587 7 O 2.631546 1.528620 2.578460 3.448149 4.711101 8 C 1.391982 2.717162 3.443211 3.414053 4.695199 9 C 2.394232 4.019327 4.687006 4.411469 5.570910 10 C 2.752406 4.547264 5.288040 4.931292 6.101811 11 C 2.385266 4.064256 4.890893 4.628033 5.871595 12 C 1.386370 2.786921 3.713192 3.683385 5.040285 13 C 5.057965 5.059501 3.633731 2.460179 1.396110 14 C 6.434102 6.330594 4.796083 3.735796 2.410457 15 C 7.128943 6.686903 5.028720 4.232465 2.774769 16 C 6.674567 5.913866 4.225540 3.747517 2.405813 17 C 5.366333 4.532130 2.844112 2.485436 1.397609 18 C 5.081314 4.570498 5.276553 5.831591 6.835409 19 O 5.317385 3.959358 3.796062 4.575445 5.143431 20 C 4.060219 4.009850 3.396778 2.912559 3.357075 21 N 3.921115 3.551708 3.247042 3.219737 3.907958 22 C 5.685623 4.213932 3.519927 4.233431 4.457176 23 H 2.434502 2.804042 2.081465 1.093241 2.176823 24 H 2.157027 2.822913 3.367139 3.475040 4.632270 25 H 3.378898 4.859892 5.418587 5.096119 6.119736 26 H 3.836110 5.630797 6.330251 5.885969 6.965149 27 H 3.368516 4.927404 5.729845 5.425281 6.598215 28 H 2.147047 2.938225 3.834462 3.922026 5.224329 29 H 4.724382 5.103744 3.939325 2.662165 2.150225 30 H 7.108935 7.203781 5.745576 4.603619 3.393095 31 H 8.206833 7.758885 6.092406 5.316451 3.858936 32 H 7.495160 6.547448 4.888227 4.622909 3.388913 33 H 5.279819 4.120329 2.526546 2.691533 2.144229 34 H 6.017327 5.517074 6.020839 6.478897 7.331600 35 H 5.502312 4.839150 5.733651 6.463674 7.525211 36 H 4.741777 4.626394 5.487691 5.908999 7.012173 37 H 5.548466 4.294776 3.277647 3.671021 3.664737 38 H 5.407201 3.771821 3.056965 3.968270 4.249277 39 H 6.778256 5.274178 4.558453 5.238114 5.285768 6 7 8 9 10 6 Al 0.000000 7 O 1.904894 0.000000 8 C 5.485684 3.893123 0.000000 9 C 6.476542 5.015354 1.386927 0.000000 10 C 6.387927 5.179163 2.403239 1.391314 0.000000 11 C 5.283466 4.312634 2.785312 2.414535 1.389793 12 C 3.996361 2.930299 2.429345 2.797913 2.411277 13 C 5.999721 5.785574 5.212368 5.790189 6.198587 14 C 7.083599 7.026639 6.533865 7.076969 7.505592 15 C 7.318545 7.346091 7.286370 8.009309 8.546145 16 C 6.537829 6.535030 6.937958 7.863961 8.484217 17 C 5.349231 5.182322 5.716063 6.734910 7.359337 18 C 1.945764 3.072538 6.464321 7.240903 6.859262 19 O 1.720818 2.924701 6.531259 7.684378 7.806363 20 C 3.049064 3.680271 5.103058 5.750132 5.534734 21 N 1.892890 2.838892 5.152727 5.949855 5.754983 22 C 2.825064 3.639838 6.731428 7.946653 8.238832 23 H 4.405366 3.641431 2.816916 3.575560 3.960461 24 H 5.920507 4.234376 1.085435 2.151080 3.391011 25 H 7.497912 5.981738 2.143071 1.083269 2.152531 26 H 7.366160 6.229465 3.383856 2.145875 1.083710 27 H 5.594334 4.914485 3.868460 3.395729 2.149081 28 H 3.169607 2.510397 3.406113 3.880195 3.398881 29 H 6.107017 5.821515 4.816982 5.169092 5.433028 30 H 7.919351 7.894534 7.131270 7.496940 7.838999 31 H 8.297765 8.401158 8.329348 9.013521 9.550060 32 H 7.041250 7.108923 7.781586 8.781814 9.449332 33 H 4.922953 4.701549 5.724188 6.889775 7.563774 34 H 2.549713 4.037545 7.408209 8.143211 7.683545 35 H 2.567443 3.329380 6.840374 7.673564 7.371797 36 H 2.567871 3.257189 6.094087 6.693697 6.148331 37 H 3.028443 3.889271 6.548745 7.682967 7.937781 38 H 3.297822 3.516968 6.309109 7.605159 8.071204 39 H 3.683776 4.655721 7.815051 9.039554 9.331309 11 12 13 14 15 11 C 0.000000 12 C 1.389776 0.000000 13 C 6.080358 5.523222 0.000000 14 C 7.428917 6.903478 1.387166 0.000000 15 C 8.418839 7.724948 2.401757 1.389790 0.000000 16 C 8.273626 7.391029 2.783193 2.415040 1.393087 17 C 7.094054 6.128008 2.419606 2.789096 2.404978 18 C 5.580283 4.516468 7.681573 8.805153 9.148669 19 O 6.823126 5.482604 6.278975 7.145928 7.048378 20 C 4.606926 3.749269 3.696394 4.740753 5.369189 21 N 4.696249 3.616066 4.559679 5.629219 6.083031 22 C 7.408195 6.077352 5.645451 6.329158 6.016325 23 H 3.711284 2.980284 2.632472 4.016140 4.807621 24 H 3.870651 3.409599 5.258395 6.492681 7.105025 25 H 3.396852 3.881179 6.239648 7.434265 8.374595 26 H 2.145342 3.390768 6.904248 8.149559 9.272929 27 H 1.083155 2.141507 6.708863 8.017647 9.057332 28 H 2.159045 1.082372 5.781249 7.125925 7.871408 29 H 5.366452 5.017887 1.084455 2.149338 3.387850 30 H 7.830850 7.470883 2.145249 1.083342 2.149678 31 H 9.449791 8.790023 3.383642 2.145752 1.084194 32 H 9.216322 8.261331 3.866640 3.395621 2.151092 33 H 7.233342 6.127893 3.394532 3.872229 3.395037 34 H 6.359648 5.373364 8.100334 9.130510 9.442743 35 H 6.151832 5.067790 8.477661 9.615035 9.885254 36 H 4.820112 3.934290 7.736941 8.932046 9.430753 37 H 7.137017 5.887396 4.732952 5.353065 5.088223 38 H 7.384599 6.035776 5.566599 6.278293 5.906642 39 H 8.480347 7.151523 6.424849 6.942272 6.459323 16 17 18 19 20 16 C 0.000000 17 C 1.383517 0.000000 18 C 8.443592 7.269119 0.000000 19 O 6.051327 5.001200 3.180458 0.000000 20 C 5.133223 4.194807 4.315242 3.945343 0.000000 21 N 5.603186 4.533730 3.229237 2.945441 1.169945 22 C 4.910914 3.993498 4.519256 1.394848 4.112304 23 H 4.580712 3.439900 5.880283 5.205317 2.841294 24 H 6.670395 5.480784 7.071677 6.725731 5.668485 25 H 8.299777 7.254271 8.308959 8.631287 6.681743 26 H 9.326333 8.266425 7.716063 8.828889 6.353406 27 H 8.977559 7.837424 5.587840 7.232566 4.855856 28 H 7.472190 6.209329 3.489434 4.786860 3.293778 29 H 3.867375 3.399735 7.619820 6.666465 3.566767 30 H 3.397053 3.872401 9.553700 8.082871 5.341806 31 H 2.148758 3.385305 10.119241 7.936200 6.318564 32 H 1.083468 2.140661 8.960315 6.303458 5.955779 33 H 2.153786 1.083304 6.867847 4.353661 4.441050 34 H 8.782100 7.710164 1.095157 3.478647 4.568793 35 H 9.075873 7.865171 1.094470 3.463840 5.284568 36 H 8.839871 7.635688 1.095719 4.081074 4.336843 37 H 4.103150 3.256109 4.827851 2.081080 3.381521 38 H 4.683830 3.676949 5.056882 2.070907 4.585604 39 H 5.317600 4.622752 5.157330 2.046255 4.990384 21 22 23 24 25 21 N 0.000000 22 C 3.409640 0.000000 23 H 3.313327 5.080433 0.000000 24 H 5.698781 6.760608 3.146008 0.000000 25 H 6.947261 8.805246 4.303267 2.476080 0.000000 26 H 6.652910 9.275543 4.868295 4.285249 2.476183 27 H 4.953357 7.927596 4.500685 4.953791 4.291283 28 H 2.928918 5.552202 3.391326 4.296911 4.963461 29 H 4.541450 6.233977 2.368049 5.033266 5.616766 30 H 6.338338 7.319413 4.692747 7.151520 7.784724 31 H 7.052032 6.840670 5.871808 8.121656 9.329687 32 H 6.302012 5.030195 5.538014 7.437494 9.209298 33 H 4.498801 3.271917 3.770129 5.418086 7.453234 34 H 3.546062 4.782924 6.550154 8.035978 9.220334 35 H 4.161721 4.847887 6.573697 7.369793 8.714456 36 H 3.405490 5.347254 5.754714 6.829393 7.769252 37 H 2.941492 1.101059 4.509469 6.626264 8.526286 38 H 3.947236 1.100535 4.907996 6.179593 8.388140 39 H 4.314039 1.096244 6.118190 7.807662 9.888719 26 27 28 29 30 26 H 0.000000 27 H 2.472820 0.000000 28 H 4.293179 2.483473 0.000000 29 H 6.044824 5.932525 5.357530 0.000000 30 H 8.363735 8.344232 7.728921 2.477073 0.000000 31 H 10.237494 10.064446 8.928593 4.283421 2.473871 32 H 10.321221 9.933446 8.293432 4.950776 4.290342 33 H 8.540695 8.010063 6.142014 4.284110 4.955519 34 H 8.494244 6.250083 4.308459 8.057391 9.837996 35 H 8.242786 6.212041 4.123157 8.462164 10.415690 36 H 6.925369 4.695126 2.887053 7.522730 9.606616 37 H 8.936480 7.636288 5.410933 5.344061 6.310019 38 H 9.134799 8.031101 5.671650 6.207597 7.324402 39 H 10.364665 8.965764 6.582368 7.091109 7.921350 31 32 33 34 35 31 H 0.000000 32 H 2.474719 0.000000 33 H 4.290676 2.484198 0.000000 34 H 10.357359 9.262854 7.353198 0.000000 35 H 10.863762 9.522687 7.340928 1.761061 0.000000 36 H 10.427425 9.458970 7.337697 1.761416 1.763846 37 H 5.914389 4.343095 2.778355 5.031706 5.364595 38 H 6.757463 4.757612 2.757033 5.504228 5.265407 39 H 7.164753 5.235779 3.885921 5.254377 5.403774 36 37 38 39 36 H 0.000000 37 H 5.528626 0.000000 38 H 5.817565 1.773141 0.000000 39 H 6.084460 1.775029 1.772859 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2785790 0.2150014 0.1457225 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2041.3967874351 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2041.3659713418 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46521183 A.U. after 10 cycles Convg = 0.6524D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13543667D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089985 0.000029392 0.000083863 2 16 0.000543304 -0.000096259 -0.000726659 3 7 0.000082218 0.000255943 -0.000778730 4 6 -0.000024853 0.000291199 -0.000660077 5 6 -0.000038945 0.000078677 -0.000771236 6 13 -0.000829156 -0.001039932 0.000046968 7 8 0.000027290 0.000076008 -0.000465063 8 6 0.000293498 0.000043020 -0.000042529 9 6 0.000331157 0.000087374 0.000006066 10 6 -0.000019815 0.000118899 0.000201460 11 6 -0.000438083 0.000091606 0.000362093 12 6 -0.000460493 0.000051543 0.000301821 13 6 0.000276169 0.000056094 -0.000629400 14 6 0.000388200 0.000170340 -0.000001415 15 6 0.000154005 0.000305779 0.000446160 16 6 -0.000191025 0.000133282 0.000084533 17 6 -0.000304458 -0.000000369 -0.000571911 18 6 -0.000211949 -0.000249616 -0.000539569 19 8 -0.000288629 -0.000440452 -0.000020050 20 6 0.001594265 0.001176492 0.003086209 21 7 -0.000401679 -0.001319798 0.000681318 22 6 -0.000286169 0.000045909 0.000060823 23 1 -0.000009403 0.000036479 -0.000051746 24 1 0.000050705 0.000002499 -0.000015925 25 1 0.000054462 0.000010607 -0.000009015 26 1 0.000002806 0.000013524 0.000019266 27 1 -0.000061388 0.000009608 0.000042266 28 1 -0.000064392 0.000003415 0.000037661 29 1 0.000037679 -0.000000895 -0.000077829 30 1 0.000057138 0.000019255 0.000014674 31 1 0.000029001 0.000044315 0.000084745 32 1 -0.000030655 0.000012851 0.000031984 33 1 -0.000053084 -0.000006114 -0.000063272 34 1 0.000011657 -0.000013192 -0.000049229 35 1 -0.000064292 -0.000028663 -0.000075012 36 1 0.000008809 -0.000007014 -0.000067689 37 1 -0.000024103 -0.000016440 -0.000015331 38 1 -0.000037221 0.000046221 -0.000008689 39 1 -0.000012586 0.000008413 0.000048464 ------------------------------------------------------------------- Cartesian Forces: Max 0.003086209 RMS 0.000449654 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.867018 -1.403085 -0.609326 2 16 0 1.160721 -0.018994 -1.510735 3 7 0 -0.494175 -0.022309 -1.171268 4 6 0 -1.002805 -0.805284 -0.294972 5 6 0 -2.436561 -0.812754 -0.027204 6 13 0 1.261623 2.557085 0.444044 7 8 0 1.739940 1.216732 -0.822109 8 6 0 1.720523 -2.658700 -1.192056 9 6 0 2.259221 -3.764248 -0.550857 10 6 0 2.949294 -3.600427 0.646102 11 6 0 3.097248 -2.337873 1.207869 12 6 0 2.549555 -1.223331 0.583927 13 6 0 -2.942487 -1.695510 0.928769 14 6 0 -4.308792 -1.759531 1.159642 15 6 0 -5.168645 -0.937290 0.441255 16 6 0 -4.665308 -0.037281 -0.495387 17 6 0 -3.303454 0.028427 -0.730197 18 6 0 2.939256 3.239816 1.154933 19 8 0 0.151183 3.621846 -0.326929 20 6 0 -0.320744 0.599010 2.163494 21 7 0 0.312695 1.420663 1.623619 22 6 0 -1.168463 3.403145 -0.722260 23 1 0 -0.399458 -1.519423 0.271687 24 1 0 1.193988 -2.771944 -2.134446 25 1 0 2.149946 -4.748545 -0.989813 26 1 0 3.378945 -4.463578 1.140872 27 1 0 3.635296 -2.216183 2.140026 28 1 0 2.650205 -0.234639 1.012754 29 1 0 -2.261148 -2.318649 1.497547 30 1 0 -4.701986 -2.445749 1.899996 31 1 0 -6.237180 -0.990916 0.616772 32 1 0 -5.339638 0.610248 -1.043002 33 1 0 -2.892384 0.720594 -1.455087 34 1 0 2.756778 3.968836 1.951537 35 1 0 3.537882 3.743239 0.389390 36 1 0 3.560167 2.445138 1.583348 37 1 0 -1.725247 2.781981 -0.003597 38 1 0 -1.221134 2.899733 -1.699478 39 1 0 -1.693738 4.360976 -0.813819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796413 0.000000 3 N 2.792410 1.689358 0.000000 4 C 2.948232 2.603301 1.280488 0.000000 5 C 4.382710 3.971317 2.388839 1.458565 0.000000 6 Al 4.142347 3.235355 3.513592 4.120595 5.025381 7 O 2.631514 1.528633 2.578450 3.448053 4.711035 8 C 1.391978 2.717164 3.443237 3.414152 4.695290 9 C 2.394229 4.019328 4.687026 4.411549 5.570988 10 C 2.752405 4.547263 5.288028 4.931282 6.101794 11 C 2.385265 4.064251 4.890853 4.627936 5.871493 12 C 1.386370 2.786915 3.713146 3.683272 5.040179 13 C 5.057924 5.059467 3.633730 2.460165 1.396103 14 C 6.434045 6.330557 4.796080 3.735778 2.410443 15 C 7.128902 6.686883 5.028727 4.232455 2.774751 16 C 6.674556 5.913872 4.225564 3.747522 2.405799 17 C 5.366341 4.532146 2.844146 2.485453 1.397601 18 C 5.081223 4.570428 5.276468 5.831372 6.835216 19 O 5.317309 3.959329 3.795953 4.575171 5.143145 20 C 4.059953 4.009567 3.396580 2.912268 3.356921 21 N 3.921163 3.551892 3.247245 3.219685 3.907912 22 C 5.685661 4.214004 3.519943 4.233306 4.457015 23 H 2.434467 2.804010 2.081451 1.093218 2.176811 24 H 2.157020 2.822916 3.367210 3.475244 4.632471 25 H 3.378893 4.859895 5.418636 5.096269 6.119895 26 H 3.836109 5.630796 6.330238 5.885958 6.965129 27 H 3.368512 4.927394 5.729771 5.425112 6.598026 28 H 2.147043 2.938207 3.834340 3.921769 5.224071 29 H 4.724291 5.103662 3.939283 2.662110 2.150199 30 H 7.108844 7.203718 5.745555 4.603580 3.393069 31 H 8.206779 7.758857 6.092405 5.316429 3.858905 32 H 7.495164 6.547472 4.888261 4.622921 3.388899 33 H 5.279889 4.120406 2.526631 2.691593 2.144244 34 H 6.017244 5.517020 6.020784 6.478695 7.331425 35 H 5.502170 4.838984 5.733453 6.463378 7.524932 36 H 4.741666 4.626298 5.487612 5.908810 7.012024 37 H 5.548518 4.294850 3.277657 3.670870 3.664512 38 H 5.407343 3.771979 3.057090 3.968305 4.249273 39 H 6.778289 5.274255 4.558498 5.238018 5.285645 6 7 8 9 10 6 Al 0.000000 7 O 1.904856 0.000000 8 C 5.485601 3.893098 0.000000 9 C 6.476440 5.015316 1.386928 0.000000 10 C 6.387802 5.179112 2.403238 1.391311 0.000000 11 C 5.283328 4.312575 2.785308 2.414529 1.389790 12 C 3.996233 2.930242 2.429341 2.797908 2.411275 13 C 5.999505 5.785487 5.212418 5.790228 6.198524 14 C 7.083415 7.026567 6.533884 7.076970 7.505494 15 C 7.318402 7.346050 7.286398 8.009318 8.546063 16 C 6.537719 6.535021 6.938014 7.863999 8.484172 17 C 5.349101 5.182310 5.716145 6.734976 7.359323 18 C 1.945749 3.072445 6.464221 7.240792 6.859150 19 O 1.720812 2.924710 6.531197 7.684293 7.806245 20 C 3.048680 3.679922 5.102859 5.749952 5.534519 21 N 1.892965 2.839050 5.152787 5.949842 5.754871 22 C 2.825137 3.639942 6.731486 7.946692 8.238832 23 H 4.405316 3.641422 2.816881 3.575527 3.960417 24 H 5.920450 4.234363 1.085432 2.151079 3.391007 25 H 7.497819 5.981702 2.143073 1.083266 2.152521 26 H 7.366025 6.229410 3.383859 2.145877 1.083709 27 H 5.594172 4.914420 3.868455 3.395723 2.149079 28 H 3.169434 2.510335 3.406108 3.880192 3.398885 29 H 6.106764 5.821377 4.816981 5.169086 5.432920 30 H 7.919139 7.894430 7.131252 7.496901 7.838853 31 H 8.297601 8.401103 8.329370 9.013521 9.549959 32 H 7.041174 7.108941 7.781653 8.781861 9.449299 33 H 4.922923 4.701621 5.724310 6.889882 7.563823 34 H 2.549719 4.037468 7.408119 8.143103 7.683422 35 H 2.567354 3.329199 6.840219 7.673422 7.371688 36 H 2.567849 3.257059 6.093957 6.693561 6.148207 37 H 3.028589 3.889407 6.548799 7.683007 7.937794 38 H 3.297905 3.517133 6.309279 7.605317 8.071325 39 H 3.683802 4.655801 7.815120 9.039597 9.331295 11 12 13 14 15 11 C 0.000000 12 C 1.389775 0.000000 13 C 6.080208 5.523079 0.000000 14 C 7.428744 6.903324 1.387152 0.000000 15 C 8.418688 7.724816 2.401738 1.389787 0.000000 16 C 8.273517 7.390933 2.783174 2.415030 1.393077 17 C 7.093973 6.127931 2.419592 2.789084 2.404963 18 C 5.580176 4.516369 7.681373 8.804981 9.148530 19 O 6.822987 5.482480 6.278683 7.145662 7.048149 20 C 4.606644 3.748943 3.696337 4.740776 5.369215 21 N 4.696081 3.615965 4.559557 5.629125 6.083010 22 C 7.408168 6.077339 5.645294 6.329016 6.016194 23 H 3.711233 2.980242 2.632444 4.016094 4.807575 24 H 3.870643 3.409592 5.258558 6.492810 7.105160 25 H 3.396841 3.881171 6.239780 7.434357 8.374688 26 H 2.145336 3.390763 6.904179 8.149449 9.272835 27 H 1.083153 2.141502 6.708612 8.017370 9.057084 28 H 2.159053 1.082374 5.780952 7.125624 7.871134 29 H 5.366255 5.017697 1.084451 2.149335 3.387838 30 H 7.830627 7.470688 2.145221 1.083338 2.149685 31 H 9.449615 8.789869 3.383607 2.145730 1.084181 32 H 9.216229 8.261252 3.866618 3.395605 2.151077 33 H 7.233342 6.127897 3.394531 3.872213 3.395004 34 H 6.359523 5.373257 8.100154 9.130365 9.442635 35 H 6.151747 5.067687 8.477388 9.614783 9.885022 36 H 4.820007 3.934188 7.736792 8.931925 9.430660 37 H 7.137016 5.887413 4.732748 5.352865 5.088011 38 H 7.384686 6.035866 5.566597 6.278291 5.906634 39 H 8.480291 7.151483 6.424719 6.942166 6.459243 16 17 18 19 20 16 C 0.000000 17 C 1.383510 0.000000 18 C 8.443478 7.268986 0.000000 19 O 6.051130 5.000980 3.180443 0.000000 20 C 5.133201 4.194708 4.314934 3.944929 0.000000 21 N 5.603240 4.533796 3.229212 2.945494 1.169540 22 C 4.910797 3.993365 4.519279 1.394841 4.112101 23 H 4.580679 3.439884 5.880262 5.205208 2.841283 24 H 6.670551 5.480965 7.071579 6.725706 5.668336 25 H 8.299889 7.254408 8.308842 8.631218 6.681617 26 H 9.326278 8.266406 7.715944 8.828758 6.353208 27 H 8.977363 7.837264 5.587736 7.232392 4.855524 28 H 7.471959 6.209117 3.489355 4.786684 3.293283 29 H 3.867352 3.399708 7.619588 6.666149 3.566705 30 H 3.397046 3.872384 9.553499 8.082583 5.341841 31 H 2.148743 3.385282 10.119075 7.935952 6.318578 32 H 1.083465 2.140656 8.960225 6.303301 5.955757 33 H 2.153754 1.083299 6.867802 4.353540 4.440973 34 H 8.782014 7.710054 1.095147 3.478640 4.568566 35 H 9.075654 7.864934 1.094460 3.463752 5.284186 36 H 8.839795 7.635592 1.095711 4.081051 4.336615 37 H 4.102933 3.255878 4.827980 2.081083 3.381460 38 H 4.683825 3.676949 5.056892 2.070891 4.585475 39 H 5.317546 4.622679 5.157287 2.046242 4.990180 21 22 23 24 25 21 N 0.000000 22 C 3.409869 0.000000 23 H 3.313455 5.080449 0.000000 24 H 5.698920 6.760707 3.146006 0.000000 25 H 6.947276 8.805309 4.303263 2.476084 0.000000 26 H 6.652761 9.275532 4.868250 4.285250 2.476179 27 H 4.953080 7.927523 4.500601 4.953783 4.291272 28 H 2.928674 5.552113 3.391208 4.296900 4.963455 29 H 4.541257 6.233813 2.367992 5.033370 5.616859 30 H 6.338182 7.319260 4.692677 7.151618 7.784782 31 H 7.051972 6.840517 5.871746 8.121793 9.329779 32 H 6.302104 5.030095 5.537986 7.437657 9.209417 33 H 4.499006 3.271853 3.770159 5.418283 7.453392 34 H 3.546020 4.782960 6.550168 8.035900 9.220223 35 H 4.161672 4.847794 6.573592 7.369613 8.714297 36 H 3.405473 5.347293 5.754722 6.829256 7.769103 37 H 2.941806 1.101058 4.509497 6.626351 8.526345 38 H 3.947563 1.100524 4.908113 6.179800 8.388323 39 H 4.314200 1.096238 6.118217 7.807789 9.888795 26 27 28 29 30 26 H 0.000000 27 H 2.472814 0.000000 28 H 4.293181 2.483478 0.000000 29 H 6.044715 5.932228 5.357193 0.000000 30 H 8.363572 8.343895 7.728578 2.477056 0.000000 31 H 10.237378 10.064162 8.928290 4.283395 2.473868 32 H 10.321178 9.933268 8.293224 4.950751 4.290333 33 H 8.540738 8.010000 6.141905 4.284099 4.955498 34 H 8.494108 6.249942 4.308349 8.057181 9.837821 35 H 8.242684 6.211999 4.123114 8.461871 10.415418 36 H 6.925242 4.695044 2.887007 7.522548 9.606467 37 H 8.936481 7.636241 5.410872 5.343880 6.309818 38 H 9.134914 8.031145 5.671662 6.207585 7.324392 39 H 10.364636 8.965647 6.582240 7.090964 7.921228 31 32 33 34 35 31 H 0.000000 32 H 2.474703 0.000000 33 H 4.290632 2.484158 0.000000 34 H 10.357221 9.262793 7.353176 0.000000 35 H 10.863506 9.522486 7.340763 1.761056 0.000000 36 H 10.427307 9.458915 7.337680 1.761435 1.763831 37 H 5.914148 4.342881 2.778192 5.031870 5.364604 38 H 6.757431 4.757602 2.757073 5.504241 5.265273 39 H 7.164650 5.235750 3.885919 5.254337 5.403624 36 37 38 39 36 H 0.000000 37 H 5.528784 0.000000 38 H 5.817597 1.773135 0.000000 39 H 6.084436 1.775015 1.772845 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2785878 0.2150048 0.1457267 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2041.4206897505 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2041.3898728185 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46521232 A.U. after 6 cycles Convg = 0.9255D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13533479D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090067 0.000029750 0.000083159 2 16 0.000549979 -0.000098275 -0.000727924 3 7 0.000079033 0.000265988 -0.000758895 4 6 -0.000043887 0.000275858 -0.000699923 5 6 -0.000027046 0.000082800 -0.000771476 6 13 -0.000835803 -0.001038676 0.000060840 7 8 0.000020548 0.000074313 -0.000463573 8 6 0.000297420 0.000041157 -0.000044700 9 6 0.000332673 0.000087512 0.000004459 10 6 -0.000018073 0.000118535 0.000201950 11 6 -0.000440516 0.000095033 0.000364960 12 6 -0.000467851 0.000052443 0.000305664 13 6 0.000285698 0.000051923 -0.000631386 14 6 0.000385236 0.000169067 0.000001765 15 6 0.000155096 0.000306921 0.000454900 16 6 -0.000195681 0.000135781 0.000083804 17 6 -0.000302978 0.000002238 -0.000577486 18 6 -0.000215719 -0.000251401 -0.000545959 19 8 -0.000285464 -0.000441587 -0.000018828 20 6 0.001117759 0.000555328 0.003498415 21 7 0.000079257 -0.000695012 0.000250083 22 6 -0.000286115 0.000046234 0.000064931 23 1 0.000000300 0.000039811 -0.000031414 24 1 0.000048476 0.000001801 -0.000017123 25 1 0.000052048 0.000008750 -0.000009537 26 1 0.000002558 0.000012890 0.000018642 27 1 -0.000059189 0.000009647 0.000041991 28 1 -0.000058548 0.000000682 0.000035673 29 1 0.000037564 -0.000000929 -0.000073156 30 1 0.000053253 0.000017346 0.000015618 31 1 0.000019417 0.000042171 0.000082669 32 1 -0.000031281 0.000013143 0.000029610 33 1 -0.000047968 -0.000003555 -0.000062186 34 1 0.000012107 -0.000011151 -0.000044649 35 1 -0.000058224 -0.000024216 -0.000077452 36 1 0.000011162 -0.000008572 -0.000063878 37 1 -0.000022966 -0.000018063 -0.000013829 38 1 -0.000037538 0.000042686 -0.000013596 39 1 -0.000014674 0.000011628 0.000047838 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498415 RMS 0.000436240 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000421 Magnitude of corrector gradient = 0.0047047359 Magnitude of analytic gradient = 0.0047186575 Magnitude of difference = 0.0001060047 Angle between gradients (degrees)= 1.2779 Pt 74 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.867022 -1.403082 -0.609346 2 16 0 1.160735 -0.018999 -1.510771 3 7 0 -0.494156 -0.022302 -1.171315 4 6 0 -1.002779 -0.805217 -0.294958 5 6 0 -2.436531 -0.812669 -0.027168 6 13 0 1.261592 2.557023 0.444045 7 8 0 1.739951 1.216711 -0.822107 8 6 0 1.720577 -2.658698 -1.192080 9 6 0 2.259265 -3.764235 -0.550852 10 6 0 2.949267 -3.600402 0.646144 11 6 0 3.097168 -2.337845 1.207917 12 6 0 2.549493 -1.223314 0.583944 13 6 0 -2.942445 -1.695432 0.928803 14 6 0 -4.308750 -1.759497 1.159649 15 6 0 -5.168614 -0.937285 0.441245 16 6 0 -4.665290 -0.037265 -0.495390 17 6 0 -3.303435 0.028481 -0.730180 18 6 0 2.939220 3.239772 1.154910 19 8 0 0.151086 3.621757 -0.326858 20 6 0 -0.320697 0.598932 2.163368 21 7 0 0.312759 1.420659 1.623643 22 6 0 -1.168545 3.403123 -0.722251 23 1 0 -0.399449 -1.519404 0.271671 24 1 0 1.194066 -2.771954 -2.134483 25 1 0 2.150007 -4.748536 -0.989805 26 1 0 3.378904 -4.463550 1.140932 27 1 0 3.635189 -2.216147 2.140088 28 1 0 2.650121 -0.234619 1.012763 29 1 0 -2.261112 -2.318535 1.497629 30 1 0 -4.701953 -2.445732 1.899985 31 1 0 -6.237155 -0.990970 0.616699 32 1 0 -5.339619 0.610233 -1.043038 33 1 0 -2.892355 0.720657 -1.455050 34 1 0 2.756737 3.968765 1.951544 35 1 0 3.537857 3.743232 0.389405 36 1 0 3.560138 2.445095 1.583321 37 1 0 -1.725373 2.781936 -0.003644 38 1 0 -1.221177 2.899759 -1.699496 39 1 0 -1.693785 4.360973 -0.813790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796411 0.000000 3 N 2.792405 1.689351 0.000000 4 C 2.948226 2.603293 1.280490 0.000000 5 C 4.382702 3.971311 2.388842 1.458565 0.000000 6 Al 4.142295 3.235331 3.513539 4.120456 5.025233 7 O 2.631488 1.528636 2.578437 3.447992 4.710977 8 C 1.391976 2.717167 3.443262 3.414218 4.695358 9 C 2.394227 4.019329 4.687042 4.411598 5.571040 10 C 2.752404 4.547261 5.288017 4.931267 6.101772 11 C 2.385265 4.064245 4.890818 4.627866 5.871407 12 C 1.386371 2.786907 3.713107 3.683192 5.040091 13 C 5.057899 5.059451 3.633728 2.460158 1.396102 14 C 6.434014 6.330541 4.796078 3.735770 2.410441 15 C 7.128876 6.686873 5.028727 4.232448 2.774747 16 C 6.674544 5.913873 4.225571 3.747521 2.405795 17 C 5.366340 4.532151 2.844157 2.485456 1.397599 18 C 5.081171 4.570388 5.276412 5.831244 6.835077 19 O 5.317259 3.959312 3.795869 4.574989 5.142928 20 C 4.059817 4.009461 3.396488 2.912084 3.356757 21 N 3.921159 3.551934 3.247313 3.219658 3.907880 22 C 5.685685 4.214051 3.519943 4.233224 4.456885 23 H 2.434463 2.804013 2.081464 1.093223 2.176805 24 H 2.157017 2.822923 3.367250 3.475347 4.632581 25 H 3.378890 4.859896 5.418656 5.096335 6.119971 26 H 3.836108 5.630793 6.330226 5.885942 6.965103 27 H 3.368513 4.927388 5.729733 5.425027 6.597919 28 H 2.147042 2.938195 3.834287 3.921657 5.223948 29 H 4.724287 5.103663 3.939300 2.662123 2.150212 30 H 7.108818 7.203708 5.745559 4.603580 3.393074 31 H 8.206747 7.758842 6.092400 5.316419 3.858899 32 H 7.495145 6.547466 4.888257 4.622911 3.388888 33 H 5.279882 4.120405 2.526628 2.691581 2.144227 34 H 6.017183 5.516984 6.020729 6.478552 7.331265 35 H 5.502158 4.838983 5.733431 6.463290 7.524830 36 H 4.741613 4.626262 5.487566 5.908695 7.011900 37 H 5.548563 4.294915 3.277667 3.670787 3.664352 38 H 5.407388 3.772038 3.057119 3.968284 4.249222 39 H 6.778309 5.274298 4.558513 5.237958 5.285548 6 7 8 9 10 6 Al 0.000000 7 O 1.904837 0.000000 8 C 5.485555 3.893077 0.000000 9 C 6.476378 5.015285 1.386928 0.000000 10 C 6.387721 5.179072 2.403239 1.391311 0.000000 11 C 5.283235 4.312528 2.785308 2.414528 1.389790 12 C 3.996149 2.930197 2.429340 2.797906 2.411273 13 C 5.999358 5.785421 5.212466 5.790260 6.198475 14 C 7.083300 7.026518 6.533909 7.076977 7.505427 15 C 7.318315 7.346021 7.286423 8.009325 8.546003 16 C 6.537644 6.535007 6.938053 7.864021 8.484134 17 C 5.349000 5.182286 5.716203 6.735019 7.359304 18 C 1.945742 3.072395 6.464163 7.240723 6.859076 19 O 1.720806 2.924724 6.531158 7.684235 7.806160 20 C 3.048578 3.679807 5.102742 5.749819 5.534351 21 N 1.892897 2.839043 5.152806 5.949827 5.754801 22 C 2.825189 3.640016 6.731525 7.946715 8.238825 23 H 4.405227 3.641388 2.816925 3.575552 3.960390 24 H 5.920419 4.234356 1.085432 2.151082 3.391009 25 H 7.497760 5.981676 2.143070 1.083266 2.152524 26 H 7.365942 6.229369 3.383856 2.145872 1.083709 27 H 5.594075 4.914370 3.868454 3.395719 2.149074 28 H 3.169340 2.510281 3.406105 3.880187 3.398882 29 H 6.106599 5.821310 4.817063 5.169152 5.432887 30 H 7.919039 7.894390 7.131277 7.496906 7.838785 31 H 8.297545 8.401085 8.329375 9.013507 9.549887 32 H 7.041121 7.108934 7.781676 8.781870 9.449255 33 H 4.922812 4.701590 5.724363 6.889921 7.563803 34 H 2.549712 4.037424 7.408055 8.143019 7.683322 35 H 2.567384 3.329194 6.840198 7.673392 7.371656 36 H 2.567839 3.257006 6.093894 6.693486 6.148130 37 H 3.028691 3.889510 6.548851 7.683042 7.937804 38 H 3.297935 3.517207 6.309345 7.605372 8.071353 39 H 3.683835 4.655857 7.815162 9.039621 9.331283 11 12 13 14 15 11 C 0.000000 12 C 1.389774 0.000000 13 C 6.080093 5.522971 0.000000 14 C 7.428623 6.903218 1.387149 0.000000 15 C 8.418581 7.724723 2.401734 1.389785 0.000000 16 C 8.273432 7.390856 2.783170 2.415028 1.393074 17 C 7.093902 6.127861 2.419590 2.789082 2.404960 18 C 5.580104 4.516306 7.681233 8.804872 9.148447 19 O 6.822887 5.482392 6.278465 7.145470 7.047982 20 C 4.606446 3.748753 3.696190 4.740697 5.369168 21 N 4.695968 3.615874 4.559516 5.629123 6.083043 22 C 7.408142 6.077323 5.645172 6.328908 6.016096 23 H 3.711164 2.980175 2.632421 4.016066 4.807551 24 H 3.870644 3.409591 5.258645 6.492870 7.105215 25 H 3.396842 3.881169 6.239837 7.434383 8.374709 26 H 2.145340 3.390765 6.904124 8.149372 9.272764 27 H 1.083152 2.141504 6.708475 8.017229 9.056959 28 H 2.159050 1.082372 5.780816 7.125498 7.871022 29 H 5.366142 5.017594 1.084452 2.149319 3.387826 30 H 7.830510 7.470592 2.145230 1.083339 2.149676 31 H 9.449508 8.789780 3.383605 2.145734 1.084180 32 H 9.216146 8.261177 3.866612 3.395607 2.151082 33 H 7.233272 6.127824 3.394518 3.872208 3.395005 34 H 6.359418 5.373171 8.099988 9.130235 9.442537 35 H 6.151720 5.067670 8.477283 9.614704 9.884966 36 H 4.819936 3.934130 7.736663 8.931825 9.430585 37 H 7.137012 5.887424 4.732604 5.352728 5.087871 38 H 7.384691 6.035874 5.566552 6.278255 5.906601 39 H 8.480253 7.151456 6.424626 6.942093 6.459186 16 17 18 19 20 16 C 0.000000 17 C 1.383509 0.000000 18 C 8.443401 7.268885 0.000000 19 O 6.050977 5.000802 3.180446 0.000000 20 C 5.133150 4.194611 4.314867 3.944779 0.000000 21 N 5.603286 4.533818 3.229114 2.945407 1.169532 22 C 4.910698 3.993248 4.519308 1.394834 4.112071 23 H 4.580667 3.439882 5.880185 5.205081 2.841138 24 H 6.670622 5.481061 7.071529 6.725687 5.668236 25 H 8.299927 7.254470 8.308774 8.631164 6.681488 26 H 9.326231 8.266381 7.715872 8.828669 6.353041 27 H 8.977261 7.837174 5.587665 7.232283 4.855331 28 H 7.471861 6.209018 3.489294 4.786585 3.293092 29 H 3.867349 3.399714 7.619428 6.665923 3.566515 30 H 3.397039 3.872383 9.553408 8.082403 5.341793 31 H 2.148733 3.385273 10.119026 7.935816 6.318579 32 H 1.083463 2.140644 8.960168 6.303177 5.955732 33 H 2.153762 1.083297 6.867685 4.353359 4.440855 34 H 8.781927 7.709940 1.095152 3.478641 4.568506 35 H 9.075606 7.864866 1.094457 3.463813 5.284127 36 H 8.839729 7.635506 1.095713 4.081048 4.336549 37 H 4.102781 3.255710 4.828073 2.081074 3.381503 38 H 4.683791 3.676902 5.056890 2.070875 4.585454 39 H 5.317491 4.622602 5.157287 2.046239 4.990170 21 22 23 24 25 21 N 0.000000 22 C 3.409933 0.000000 23 H 3.313464 5.080419 0.000000 24 H 5.698967 6.760762 3.146069 0.000000 25 H 6.947270 8.805334 4.303294 2.476083 0.000000 26 H 6.652681 9.275520 4.868219 4.285248 2.476176 27 H 4.952940 7.927486 4.500527 4.953782 4.291269 28 H 2.928546 5.552085 3.391132 4.296897 4.963451 29 H 4.541175 6.233694 2.367989 5.033496 5.616957 30 H 6.338192 7.319166 4.692657 7.151671 7.784802 31 H 7.052039 6.840442 5.871720 8.121820 9.329771 32 H 6.302171 5.030010 5.537968 7.437707 9.209437 33 H 4.499012 3.271718 3.770148 5.418376 7.453451 34 H 3.545898 4.782987 6.550076 8.035848 9.220141 35 H 4.161603 4.847852 6.573552 7.369601 8.714269 36 H 3.405373 5.347328 5.754652 6.829200 7.769027 37 H 2.941959 1.101058 4.509479 6.626409 8.526376 38 H 3.947651 1.100524 4.908130 6.179883 8.388383 39 H 4.314249 1.096237 6.118200 7.807853 9.888826 26 27 28 29 30 26 H 0.000000 27 H 2.472815 0.000000 28 H 4.293182 2.483480 0.000000 29 H 6.044675 5.932083 5.357053 0.000000 30 H 8.363492 8.343758 7.728466 2.477049 0.000000 31 H 10.237295 10.064042 8.928192 4.283384 2.473863 32 H 10.321125 9.933171 8.293132 4.950745 4.290329 33 H 8.540715 8.009911 6.141799 4.284095 4.955494 34 H 8.494005 6.249829 4.308261 8.056984 9.837707 35 H 8.242653 6.211969 4.123099 8.461750 10.415354 36 H 6.925166 4.694976 2.886959 7.522398 9.606384 37 H 8.936485 7.636233 5.410881 5.343748 6.309702 38 H 9.134938 8.031139 5.671651 6.207549 7.324366 39 H 10.364618 8.965594 6.582195 7.090864 7.921167 31 32 33 34 35 31 H 0.000000 32 H 2.474702 0.000000 33 H 4.290629 2.484159 0.000000 34 H 10.357165 9.262734 7.353049 0.000000 35 H 10.863479 9.522455 7.340681 1.761049 0.000000 36 H 10.427265 9.458867 7.337578 1.761423 1.763828 37 H 5.914035 4.342741 2.778002 5.031962 5.364715 38 H 6.757408 4.757565 2.757005 5.504241 5.265297 39 H 7.164621 5.235714 3.885831 5.254337 5.403643 36 37 38 39 36 H 0.000000 37 H 5.528884 0.000000 38 H 5.817610 1.773136 0.000000 39 H 6.084443 1.775019 1.772845 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2785937 0.2150072 0.1457296 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2041.4339635022 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2041.4031459400 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46521233 A.U. after 5 cycles Convg = 0.5803D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13531208D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090556 0.000029335 0.000083111 2 16 0.000552733 -0.000098530 -0.000727027 3 7 0.000078090 0.000267771 -0.000753924 4 6 -0.000045104 0.000267206 -0.000705042 5 6 -0.000026027 0.000079322 -0.000770712 6 13 -0.000828921 -0.001025430 0.000054509 7 8 0.000019699 0.000074100 -0.000467172 8 6 0.000295545 0.000040613 -0.000044542 9 6 0.000329779 0.000086791 0.000004362 10 6 -0.000018421 0.000117333 0.000200808 11 6 -0.000438167 0.000094371 0.000363366 12 6 -0.000466227 0.000051448 0.000304695 13 6 0.000284977 0.000050948 -0.000626724 14 6 0.000381348 0.000169259 0.000002184 15 6 0.000152819 0.000305632 0.000450239 16 6 -0.000194407 0.000137038 0.000081697 17 6 -0.000299215 0.000002778 -0.000574641 18 6 -0.000213059 -0.000247652 -0.000539230 19 8 -0.000283267 -0.000436888 -0.000020912 20 6 0.001109346 0.000544727 0.003509396 21 7 0.000078110 -0.000696784 0.000250647 22 6 -0.000283047 0.000042818 0.000063869 23 1 0.000000045 0.000045710 -0.000031143 24 1 0.000049700 0.000001685 -0.000017322 25 1 0.000053298 0.000008918 -0.000009525 26 1 0.000002933 0.000013427 0.000019226 27 1 -0.000060055 0.000010294 0.000043545 28 1 -0.000058701 0.000001340 0.000036498 29 1 0.000039313 -0.000000799 -0.000076153 30 1 0.000055352 0.000017886 0.000015902 31 1 0.000018935 0.000042777 0.000085323 32 1 -0.000033404 0.000013837 0.000030213 33 1 -0.000049296 -0.000002587 -0.000065180 34 1 0.000011424 -0.000012334 -0.000046626 35 1 -0.000057687 -0.000024050 -0.000079933 36 1 0.000010957 -0.000009105 -0.000065117 37 1 -0.000023880 -0.000018093 -0.000013143 38 1 -0.000039481 0.000042397 -0.000013814 39 1 -0.000015481 0.000012491 0.000048293 ------------------------------------------------------------------- Cartesian Forces: Max 0.003509396 RMS 0.000435892 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000080 Magnitude of corrector gradient = 0.0047076366 Magnitude of analytic gradient = 0.0047148952 Magnitude of difference = 0.0000311324 Angle between gradients (degrees)= 0.3682 Pt 74 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.867021 -1.403085 -0.609335 2 16 0 1.160725 -0.018996 -1.510745 3 7 0 -0.494169 -0.022315 -1.171270 4 6 0 -1.002794 -0.805270 -0.294952 5 6 0 -2.436547 -0.812729 -0.027167 6 13 0 1.261619 2.557069 0.444038 7 8 0 1.739947 1.216723 -0.822109 8 6 0 1.720528 -2.658700 -1.192060 9 6 0 2.259220 -3.764246 -0.550853 10 6 0 2.949283 -3.600423 0.646110 11 6 0 3.097237 -2.337866 1.207871 12 6 0 2.549551 -1.223325 0.583922 13 6 0 -2.942483 -1.695481 0.928807 14 6 0 -4.308794 -1.759521 1.159641 15 6 0 -5.168640 -0.937302 0.441223 16 6 0 -4.665292 -0.037278 -0.495397 17 6 0 -3.303434 0.028448 -0.730169 18 6 0 2.939244 3.239806 1.154963 19 8 0 0.151153 3.621824 -0.326902 20 6 0 -0.320719 0.599003 2.163513 21 7 0 0.312692 1.420640 1.623529 22 6 0 -1.168480 3.403128 -0.722265 23 1 0 -0.399456 -1.519435 0.271699 24 1 0 1.193957 -2.771951 -2.134429 25 1 0 2.149903 -4.748549 -0.989787 26 1 0 3.378927 -4.463578 1.140878 27 1 0 3.635333 -2.216174 2.139998 28 1 0 2.650241 -0.234626 1.012716 29 1 0 -2.261171 -2.318586 1.497657 30 1 0 -4.702022 -2.445757 1.899962 31 1 0 -6.237189 -0.991005 0.616629 32 1 0 -5.339603 0.610228 -1.043059 33 1 0 -2.892324 0.720638 -1.455009 34 1 0 2.756704 3.968801 1.951585 35 1 0 3.537960 3.743260 0.389519 36 1 0 3.560110 2.445126 1.583443 37 1 0 -1.725298 2.782021 -0.003582 38 1 0 -1.221106 2.899644 -1.699447 39 1 0 -1.693730 4.360960 -0.813921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796412 0.000000 3 N 2.792404 1.689358 0.000000 4 C 2.948230 2.603304 1.280489 0.000000 5 C 4.382709 3.971320 2.388840 1.458565 0.000000 6 Al 4.142333 3.235347 3.513578 4.120557 5.025336 7 O 2.631504 1.528633 2.578450 3.448040 4.711020 8 C 1.391977 2.717164 3.443232 3.414161 4.695302 9 C 2.394227 4.019326 4.687017 4.411549 5.570990 10 C 2.752404 4.547261 5.288014 4.931267 6.101779 11 C 2.385264 4.064248 4.890838 4.627913 5.871468 12 C 1.386370 2.786912 3.713133 3.683251 5.040158 13 C 5.057935 5.059479 3.633738 2.460174 1.396105 14 C 6.434051 6.330563 4.796081 3.735782 2.410443 15 C 7.128896 6.686877 5.028719 4.232453 2.774750 16 C 6.674543 5.913860 4.225552 3.747517 2.405798 17 C 5.366330 4.532137 2.844137 2.485447 1.397599 18 C 5.081225 4.570440 5.276468 5.831342 6.835174 19 O 5.317300 3.959330 3.795938 4.575126 5.143083 20 C 4.059956 4.009585 3.396601 2.912259 3.356903 21 N 3.921103 3.551815 3.247160 3.219588 3.907820 22 C 5.685657 4.214004 3.519937 4.233280 4.456973 23 H 2.434477 2.804031 2.081466 1.093225 2.176809 24 H 2.157017 2.822915 3.367187 3.475231 4.632458 25 H 3.378890 4.859891 5.418611 5.096248 6.119873 26 H 3.836108 5.630793 6.330223 5.885941 6.965111 27 H 3.368512 4.927394 5.729774 5.425114 6.598030 28 H 2.147039 2.938198 3.834343 3.921771 5.224076 29 H 4.724355 5.103721 3.939331 2.662158 2.150221 30 H 7.108872 7.203742 5.745569 4.603600 3.393079 31 H 8.206766 7.758843 6.092390 5.316424 3.858903 32 H 7.495130 6.547436 4.888228 4.622901 3.388890 33 H 5.279842 4.120360 2.526585 2.691552 2.144220 34 H 6.017226 5.517011 6.020748 6.478619 7.331327 35 H 5.502237 4.839093 5.733558 6.463441 7.524985 36 H 4.741682 4.626332 5.487612 5.908767 7.011960 37 H 5.548586 4.294923 3.277724 3.670908 3.664514 38 H 5.407250 3.771894 3.057000 3.968205 4.249180 39 H 6.778275 5.274229 4.558480 5.238001 5.285623 6 7 8 9 10 6 Al 0.000000 7 O 1.904850 0.000000 8 C 5.485587 3.893090 0.000000 9 C 6.476422 5.015305 1.386928 0.000000 10 C 6.387782 5.179098 2.403237 1.391310 0.000000 11 C 5.283307 4.312559 2.785307 2.414527 1.389790 12 C 3.996213 2.930225 2.429340 2.797907 2.411275 13 C 5.999471 5.785481 5.212441 5.790242 6.198518 14 C 7.083399 7.026566 6.533892 7.076971 7.505486 15 C 7.318392 7.346047 7.286389 8.009304 8.546044 16 C 6.537694 6.535009 6.938004 7.863984 8.484149 17 C 5.349055 5.182291 5.716145 6.734969 7.359302 18 C 1.945757 3.072457 6.464222 7.240787 6.859138 19 O 1.720809 2.924723 6.531189 7.684279 7.806224 20 C 3.048673 3.679926 5.102861 5.749940 5.534492 21 N 1.892916 2.838976 5.152724 5.949787 5.754827 22 C 2.825147 3.639956 6.731481 7.946683 8.238819 23 H 4.405310 3.641431 2.816886 3.575518 3.960397 24 H 5.920433 4.234361 1.085432 2.151081 3.391008 25 H 7.497797 5.981693 2.143069 1.083266 2.152524 26 H 7.366008 6.229398 3.383855 2.145871 1.083709 27 H 5.594163 4.914403 3.868452 3.395717 2.149072 28 H 3.169420 2.510305 3.406104 3.880189 3.398885 29 H 6.106732 5.821397 4.817073 5.169165 5.432962 30 H 7.919154 7.894453 7.131276 7.496919 7.838869 31 H 8.297634 8.401114 8.329335 9.013481 9.549931 32 H 7.041149 7.108915 7.781616 8.781823 9.449259 33 H 4.922814 4.701552 5.724288 6.889854 7.563771 34 H 2.549699 4.037463 7.408100 8.143077 7.683391 35 H 2.567441 3.329307 6.840289 7.673469 7.371707 36 H 2.567847 3.257092 6.093974 6.693567 6.148200 37 H 3.028636 3.889481 6.548866 7.683066 7.937846 38 H 3.297849 3.517069 6.309187 7.605220 8.071224 39 H 3.683825 4.655795 7.815099 9.039580 9.331285 11 12 13 14 15 11 C 0.000000 12 C 1.389775 0.000000 13 C 6.080194 5.523071 0.000000 14 C 7.428735 6.903322 1.387152 0.000000 15 C 8.418673 7.724807 2.401739 1.389786 0.000000 16 C 8.273493 7.390913 2.783175 2.415028 1.393075 17 C 7.093944 6.127904 2.419591 2.789080 2.404959 18 C 5.580161 4.516359 7.681336 8.804961 9.148521 19 O 6.822965 5.482462 6.278625 7.145615 7.048110 20 C 4.606612 3.748925 3.696323 4.740795 5.369251 21 N 4.696045 3.615920 4.559498 5.629099 6.082988 22 C 7.408156 6.077330 5.645258 6.328988 6.016171 23 H 3.711214 2.980235 2.632446 4.016094 4.807571 24 H 3.870643 3.409590 5.258550 6.492779 7.105109 25 H 3.396842 3.881169 6.239762 7.434319 8.374632 26 H 2.145341 3.390767 6.904170 8.149438 9.272812 27 H 1.083152 2.141506 6.708634 8.017406 9.057113 28 H 2.159054 1.082373 5.780977 7.125662 7.871166 29 H 5.366273 5.017724 1.084452 2.149318 3.387828 30 H 7.830649 7.470717 2.145235 1.083339 2.149673 31 H 9.449609 8.789871 3.383611 2.145736 1.084180 32 H 9.216193 8.261218 3.866617 3.395609 2.151085 33 H 7.233272 6.127824 3.394514 3.872205 3.395008 34 H 6.359491 5.373229 8.100056 9.130286 9.442570 35 H 6.151751 5.067714 8.477434 9.614845 9.885101 36 H 4.819992 3.934185 7.736724 8.931871 9.430618 37 H 7.137066 5.887469 4.732749 5.352864 5.088008 38 H 7.384585 6.035769 5.566510 6.278218 5.906576 39 H 8.480288 7.151478 6.424715 6.942175 6.459254 16 17 18 19 20 16 C 0.000000 17 C 1.383508 0.000000 18 C 8.443454 7.268945 0.000000 19 O 6.051079 5.000915 3.180457 0.000000 20 C 5.133222 4.194701 4.314901 3.944905 0.000000 21 N 5.603186 4.533703 3.229194 2.945418 1.169564 22 C 4.910759 3.993314 4.519297 1.394837 4.112119 23 H 4.580675 3.439880 5.880259 5.205194 2.841292 24 H 6.670507 5.480941 7.071588 6.725694 5.668323 25 H 8.299842 7.254377 8.308840 8.631197 6.681585 26 H 9.326253 8.266382 7.715935 8.828739 6.353179 27 H 8.977376 7.837263 5.587715 7.232381 4.855525 28 H 7.471972 6.209114 3.489331 4.786671 3.293307 29 H 3.867354 3.399719 7.619545 6.666093 3.566657 30 H 3.397038 3.872381 9.553512 8.082560 5.341895 31 H 2.148734 3.385272 10.119115 7.935954 6.318670 32 H 1.083463 2.140643 8.960206 6.303253 5.955789 33 H 2.153766 1.083296 6.867702 4.353419 4.440906 34 H 8.781937 7.709959 1.095153 3.478619 4.568477 35 H 9.075730 7.864999 1.094455 3.463880 5.284204 36 H 8.839747 7.635533 1.095713 4.081057 4.336529 37 H 4.102913 3.255857 4.828016 2.081075 3.381525 38 H 4.683766 3.676867 5.056864 2.070874 4.585423 39 H 5.317530 4.622642 5.157319 2.046241 4.990249 21 22 23 24 25 21 N 0.000000 22 C 3.409821 0.000000 23 H 3.313404 5.080451 0.000000 24 H 5.698834 6.760689 3.145984 0.000000 25 H 6.947205 8.805286 4.303226 2.476081 0.000000 26 H 6.652727 9.275520 4.868226 4.285246 2.476175 27 H 4.953091 7.927530 4.500613 4.953780 4.291268 28 H 2.928674 5.552120 3.391237 4.296895 4.963452 29 H 4.541192 6.233782 2.368037 5.033439 5.616910 30 H 6.338202 7.319252 4.692695 7.151593 7.784753 31 H 7.052008 6.840530 5.871741 8.121701 9.329684 32 H 6.302056 5.030057 5.537969 7.437583 9.209344 33 H 4.498836 3.271743 3.770124 5.418255 7.453354 34 H 3.545975 4.782941 6.550122 8.035884 9.220199 35 H 4.161694 4.847920 6.573666 7.369711 8.714357 36 H 3.405422 5.347300 5.754700 6.829286 7.769115 37 H 2.941811 1.101056 4.509563 6.626400 8.526387 38 H 3.947424 1.100523 4.908033 6.179703 8.388216 39 H 4.314206 1.096235 6.118232 7.807746 9.888761 26 27 28 29 30 26 H 0.000000 27 H 2.472814 0.000000 28 H 4.293186 2.483487 0.000000 29 H 6.044749 5.932272 5.357240 0.000000 30 H 8.363584 8.343969 7.728653 2.477049 0.000000 31 H 10.237347 10.064213 8.928348 4.283386 2.473860 32 H 10.321136 9.933272 8.293226 4.950750 4.290330 33 H 8.540686 8.009947 6.141841 4.284095 4.955492 34 H 8.494082 6.249913 4.308318 8.057069 9.837775 35 H 8.242695 6.211966 4.123105 8.461907 10.415502 36 H 6.925235 4.695012 2.886981 7.522474 9.606443 37 H 8.936532 7.636312 5.410948 5.343882 6.309836 38 H 9.134812 8.031061 5.671578 6.207506 7.324332 39 H 10.364630 8.965671 6.582256 7.090960 7.921261 31 32 33 34 35 31 H 0.000000 32 H 2.474706 0.000000 33 H 4.290633 2.484164 0.000000 34 H 10.357215 9.262727 7.353024 0.000000 35 H 10.863627 9.522568 7.340782 1.761045 0.000000 36 H 10.427310 9.458872 7.337571 1.761413 1.763831 37 H 5.914182 4.342857 2.778109 5.031845 5.364736 38 H 6.757399 4.757551 2.756952 5.504190 5.265375 39 H 7.164706 5.235732 3.885815 5.254349 5.403740 36 37 38 39 36 H 0.000000 37 H 5.528805 0.000000 38 H 5.817558 1.773133 0.000000 39 H 6.084456 1.775019 1.772843 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2785897 0.2150056 0.1457275 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2041.4253838202 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2041.3945666598 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46521222 A.U. after 5 cycles Convg = 0.9024D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13535474D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090351 0.000029739 0.000082898 2 16 0.000550159 -0.000098523 -0.000726826 3 7 0.000078700 0.000265557 -0.000756763 4 6 -0.000042386 0.000271219 -0.000698803 5 6 -0.000026831 0.000081149 -0.000768871 6 13 -0.000830144 -0.001031808 0.000053143 7 8 0.000021442 0.000074372 -0.000466884 8 6 0.000293970 0.000040659 -0.000043300 9 6 0.000328340 0.000087006 0.000004965 10 6 -0.000018254 0.000117296 0.000200772 11 6 -0.000436717 0.000094915 0.000361987 12 6 -0.000464224 0.000051630 0.000304111 13 6 0.000283820 0.000052258 -0.000626481 14 6 0.000381843 0.000168927 0.000000535 15 6 0.000153358 0.000304257 0.000447822 16 6 -0.000194001 0.000136037 0.000081039 17 6 -0.000299013 0.000002874 -0.000573776 18 6 -0.000217590 -0.000250801 -0.000535860 19 8 -0.000283055 -0.000437496 -0.000018996 20 6 0.001145624 0.000592060 0.003472843 21 7 0.000046910 -0.000737916 0.000287208 22 6 -0.000282801 0.000042896 0.000062862 23 1 -0.000000504 0.000044491 -0.000033542 24 1 0.000050369 0.000001751 -0.000018061 25 1 0.000054224 0.000008818 -0.000010041 26 1 0.000002964 0.000013616 0.000019481 27 1 -0.000061199 0.000010405 0.000044619 28 1 -0.000059962 0.000001332 0.000037282 29 1 0.000039869 -0.000001281 -0.000077596 30 1 0.000056144 0.000018159 0.000016331 31 1 0.000019607 0.000043990 0.000087029 32 1 -0.000033615 0.000014132 0.000030900 33 1 -0.000050236 -0.000003081 -0.000066449 34 1 0.000011572 -0.000011937 -0.000046919 35 1 -0.000059349 -0.000024856 -0.000081741 36 1 0.000011262 -0.000009389 -0.000065807 37 1 -0.000024252 -0.000018218 -0.000012852 38 1 -0.000040116 0.000042331 -0.000014678 39 1 -0.000015575 0.000013432 0.000048416 ------------------------------------------------------------------- Cartesian Forces: Max 0.003472843 RMS 0.000435420 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000113 Magnitude of corrector gradient = 0.0047128473 Magnitude of analytic gradient = 0.0047097905 Magnitude of difference = 0.0000589356 Angle between gradients (degrees)= 0.7158 Pt 74 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17228 NET REACTION COORDINATE UP TO THIS POINT = 5.68791 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.866504 -1.402917 -0.608860 2 16 0 1.161910 -0.019208 -1.512308 3 7 0 -0.493782 -0.021003 -1.174988 4 6 0 -1.003037 -0.803709 -0.298960 5 6 0 -2.436701 -0.812263 -0.031586 6 13 0 1.259503 2.554447 0.444180 7 8 0 1.740035 1.217042 -0.824109 8 6 0 1.722231 -2.658468 -1.192318 9 6 0 2.261120 -3.763747 -0.550828 10 6 0 2.949175 -3.599747 0.647269 11 6 0 3.094713 -2.337322 1.209963 12 6 0 2.546874 -1.223029 0.585672 13 6 0 -2.940849 -1.695180 0.925207 14 6 0 -4.306594 -1.758548 1.159652 15 6 0 -5.167757 -0.935546 0.443810 16 6 0 -4.666405 -0.036494 -0.494924 17 6 0 -3.305154 0.028467 -0.733466 18 6 0 2.938017 3.238375 1.151855 19 8 0 0.149926 3.619935 -0.326985 20 6 0 -0.314212 0.602311 2.183358 21 7 0 0.312957 1.417061 1.624959 22 6 0 -1.170117 3.403377 -0.721892 23 1 0 -0.399487 -1.516402 0.269443 24 1 0 1.197410 -2.771832 -2.135654 25 1 0 2.153613 -4.747937 -0.990466 26 1 0 3.379124 -4.462651 1.142210 27 1 0 3.631147 -2.215470 2.143027 28 1 0 2.646139 -0.234538 1.015245 29 1 0 -2.258465 -2.318658 1.492381 30 1 0 -4.698194 -2.444516 1.901075 31 1 0 -6.235826 -0.988009 0.622551 32 1 0 -5.341882 0.611184 -1.040950 33 1 0 -2.895749 0.720423 -1.459509 34 1 0 2.757535 3.967973 1.948368 35 1 0 3.533902 3.741570 0.383965 36 1 0 3.560892 2.444497 1.578903 37 1 0 -1.726932 2.780740 -0.004498 38 1 0 -1.223834 2.902617 -1.700422 39 1 0 -1.694802 4.361829 -0.810537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796475 0.000000 3 N 2.793051 1.689705 0.000000 4 C 2.947771 2.602816 1.280389 0.000000 5 C 4.381745 3.971332 2.389225 1.458408 0.000000 6 Al 4.139815 3.234358 3.511218 4.116862 5.022252 7 O 2.631826 1.528450 2.577947 3.447268 4.710764 8 C 1.391994 2.716992 3.444885 3.415451 4.696007 9 C 2.394287 4.019239 4.689051 4.413614 5.572288 10 C 2.752472 4.547345 5.289800 4.932865 6.102342 11 C 2.385315 4.064498 4.891894 4.628215 5.870587 12 C 1.386423 2.787262 3.713540 3.682427 5.038428 13 C 5.054643 5.057963 3.633432 2.459353 1.396123 14 C 6.431271 6.330025 4.796577 3.735339 2.410602 15 C 7.127928 6.688106 5.030203 4.232490 2.774863 16 C 6.675252 5.916471 4.227708 3.747971 2.405843 17 C 5.367534 4.534703 2.846261 2.486172 1.397738 18 C 5.078370 4.567731 5.273991 5.828826 6.833432 19 O 5.315556 3.958847 3.793402 4.571514 5.140262 20 C 4.070987 4.027800 3.420417 2.934838 3.378159 21 N 3.918639 3.553313 3.249394 3.219491 3.908280 22 C 5.686326 4.216301 3.519816 4.231591 4.455602 23 H 2.432902 2.802533 2.081224 1.093291 2.176389 24 H 2.157015 2.822544 3.368986 3.476912 4.633981 25 H 3.378937 4.859699 5.420946 5.098976 6.122088 26 H 3.836175 5.630870 6.332223 5.887968 6.966129 27 H 3.368544 4.927695 5.730615 5.425130 6.596720 28 H 2.147244 2.939019 3.834296 3.920151 5.221580 29 H 4.719021 5.100451 3.938044 2.660841 2.150225 30 H 7.104925 7.202369 5.745664 4.602889 3.393195 31 H 8.205868 7.760328 6.094040 5.316505 3.859032 32 H 7.496941 6.551251 4.890982 4.623640 3.388967 33 H 5.283108 4.124856 2.529844 2.692993 2.144485 34 H 6.014966 5.515425 6.019829 6.477757 7.331505 35 H 5.498332 4.833802 5.727960 6.458309 7.520517 36 H 4.739182 4.623910 5.486619 5.908186 7.012224 37 H 5.548064 4.296348 3.277265 3.668651 3.662537 38 H 5.411036 3.776800 3.058857 3.968589 4.249282 39 H 6.779075 5.277004 4.559000 5.236700 5.284734 6 7 8 9 10 6 Al 0.000000 7 O 1.904762 0.000000 8 C 5.483313 3.893003 0.000000 9 C 6.474014 5.015423 1.386923 0.000000 10 C 6.385166 5.179616 2.403222 1.391312 0.000000 11 C 5.280514 4.313479 2.785282 2.414528 1.389792 12 C 3.993328 2.931282 2.429355 2.797952 2.411313 13 C 5.994470 5.783754 5.211156 5.789484 6.196532 14 C 7.077801 7.025039 6.533632 7.076824 7.503249 15 C 7.313667 7.345668 7.288161 8.011007 8.545405 16 C 6.535387 6.536222 6.940877 7.866775 8.485190 17 C 5.348226 5.184097 5.718807 6.737778 7.361182 18 C 1.945757 3.070078 6.461117 7.237888 6.856722 19 O 1.720791 2.923949 6.529877 7.682839 7.804408 20 C 3.051582 3.693600 5.116147 5.759390 5.537739 21 N 1.893102 2.841565 5.151023 5.947282 5.750990 22 C 2.825502 3.641359 6.732974 7.947976 8.239352 23 H 4.399386 3.639386 2.818288 3.578021 3.961896 24 H 5.918500 4.233875 1.085436 2.151058 3.390986 25 H 7.495496 5.981613 2.143062 1.083268 2.152542 26 H 7.363403 6.229922 3.383843 2.145874 1.083710 27 H 5.591323 4.915520 3.868428 3.395731 2.149093 28 H 3.166593 2.512236 3.406226 3.880224 3.398804 29 H 6.100982 5.818531 4.813421 5.166202 5.429081 30 H 7.912416 7.892048 7.129986 7.495616 7.835103 31 H 8.292212 8.400562 8.331557 9.015522 9.549138 32 H 7.039899 7.111093 7.785578 8.785550 9.451119 33 H 4.924814 4.705407 5.728353 6.893968 7.567399 34 H 2.550439 4.036032 7.405774 8.140756 7.681144 35 H 2.566277 3.324251 6.835737 7.669654 7.369272 36 H 2.568283 3.255247 6.091025 6.690848 6.146139 37 H 3.028418 3.890601 6.549246 7.683316 7.937341 38 H 3.299622 3.520456 6.313726 7.609657 8.075048 39 H 3.683594 4.657035 7.817060 9.041115 9.331581 11 12 13 14 15 11 C 0.000000 12 C 1.389790 0.000000 13 C 6.076301 5.518451 0.000000 14 C 7.424073 6.898279 1.387170 0.000000 15 C 8.415484 7.721288 2.401646 1.389734 0.000000 16 C 8.272569 7.389651 2.783084 2.415068 1.393151 17 C 7.094517 6.128017 2.419685 2.789301 2.405118 18 C 5.578201 4.514165 7.678046 8.800777 9.144753 19 O 6.820770 5.480201 6.274658 7.141341 7.044451 20 C 4.605400 3.751037 3.709532 4.749815 5.380328 21 N 4.691032 3.611174 4.556638 5.625056 6.080140 22 C 7.407865 6.076955 5.643024 6.326387 6.013838 23 H 3.710515 2.977770 2.630685 4.014547 4.806682 24 H 3.870621 3.409612 5.258634 6.494602 7.109214 25 H 3.396855 3.881216 6.240406 7.435976 8.378181 26 H 2.145345 3.390800 6.902756 8.147561 9.272400 27 H 1.083152 2.141481 6.704097 8.011463 9.052416 28 H 2.158897 1.082359 5.775467 7.119267 7.866061 29 H 5.360655 5.011368 1.084462 2.149247 3.387695 30 H 7.824226 7.464135 2.145247 1.083333 2.149674 31 H 9.445880 8.785921 3.383573 2.145727 1.084192 32 H 9.216097 8.260915 3.866530 3.395600 2.151094 33 H 7.236126 6.130409 3.394708 3.872439 3.395125 34 H 6.357333 5.371017 8.098749 9.127817 9.440257 35 H 6.150454 5.065783 8.471929 9.608661 9.879163 36 H 4.818634 3.932619 7.735430 8.929653 9.428809 37 H 7.135666 5.885905 4.729884 5.349302 5.084391 38 H 7.387635 6.038660 5.566130 6.277729 5.906247 39 H 8.479416 7.150654 6.422834 6.939893 6.457321 16 17 18 19 20 16 C 0.000000 17 C 1.383520 0.000000 18 C 8.441794 7.268777 0.000000 19 O 6.049358 5.000145 3.178994 0.000000 20 C 5.150034 4.216977 4.311592 3.952633 0.000000 21 N 5.603639 4.536639 3.229853 2.947766 1.170029 22 C 4.910016 3.993562 4.518287 1.394763 4.125412 23 H 4.580499 3.440253 5.875839 5.199956 2.856447 24 H 6.675208 5.484604 7.068239 6.724819 5.685394 25 H 8.303970 7.257976 8.305781 8.629963 6.692419 26 H 9.327466 8.268487 7.713655 8.826917 6.354413 27 H 8.975305 7.837202 5.586348 7.229925 4.848440 28 H 7.469481 6.208466 3.487833 4.784310 3.290666 29 H 3.867277 3.399845 7.615773 6.661632 3.576259 30 H 3.397115 3.872597 9.548208 8.077505 5.346226 31 H 2.148770 3.385387 10.114439 7.931747 6.326986 32 H 1.083467 2.140647 8.959200 6.302563 5.972747 33 H 2.153734 1.083307 6.869652 4.354988 4.466404 34 H 8.781818 7.711559 1.095135 3.478216 4.562733 35 H 9.071452 7.861836 1.094504 3.459991 5.282115 36 H 8.839937 7.637201 1.095712 4.080288 4.333064 37 H 4.100954 3.255332 4.827870 2.081068 3.395298 38 H 4.684324 3.677993 5.056602 2.070771 4.604624 39 H 5.317451 4.623548 5.155205 2.046277 5.000341 21 22 23 24 25 21 N 0.000000 22 C 3.413601 0.000000 23 H 3.309110 5.077484 0.000000 24 H 5.698358 6.762922 3.148123 0.000000 25 H 6.945190 8.806999 4.306798 2.476040 0.000000 26 H 6.648717 9.276038 4.870319 4.285224 2.476201 27 H 4.947127 7.926622 4.499447 4.953759 4.291302 28 H 2.922887 5.551206 3.387512 4.297073 4.963490 29 H 4.537112 6.231308 2.365373 5.031012 5.615369 30 H 6.332428 7.316087 4.690682 7.152654 7.785500 31 H 7.048102 6.837632 5.870837 8.126667 9.333893 32 H 6.303469 5.030087 5.538142 7.443488 9.214400 33 H 4.505002 3.274161 3.771470 5.422819 7.457816 34 H 3.547916 4.782835 6.547057 8.033567 9.217839 35 H 4.161477 4.844077 6.567415 7.364242 8.710108 36 H 3.406879 5.347481 5.752218 6.825984 7.766157 37 H 2.945488 1.101079 4.505838 6.627567 8.527118 38 H 3.953070 1.100531 4.907916 6.184756 8.392983 39 H 4.316758 1.096258 6.115374 7.810885 9.890930 26 27 28 29 30 26 H 0.000000 27 H 2.472847 0.000000 28 H 4.293056 2.483189 0.000000 29 H 6.041667 5.926341 5.350361 0.000000 30 H 8.360132 8.336001 7.720617 2.476923 0.000000 31 H 10.236721 10.058611 8.922513 4.283297 2.473934 32 H 10.323078 9.931915 8.291663 4.950677 4.290355 33 H 8.544427 8.012372 6.144012 4.284367 4.955721 34 H 8.491860 6.247885 4.306301 8.055427 9.834132 35 H 8.240639 6.212092 4.122629 8.456149 10.408491 36 H 6.923325 4.694515 2.886470 7.520641 9.603059 37 H 8.936076 7.634330 5.408838 5.341070 6.305783 38 H 9.138652 8.033540 5.673912 6.206945 7.323509 39 H 10.364815 8.963824 6.580565 7.088727 7.918304 31 32 33 34 35 31 H 0.000000 32 H 2.474629 0.000000 33 H 4.290667 2.484088 0.000000 34 H 10.353748 9.263079 7.356618 0.000000 35 H 10.856953 9.518889 7.339355 1.761068 0.000000 36 H 10.424605 9.459601 7.341157 1.761495 1.763803 37 H 5.909889 4.341552 2.779945 5.033255 5.361947 38 H 6.756718 4.758560 2.759584 5.504540 5.261612 39 H 7.162082 5.236566 3.888865 5.252617 5.399157 36 37 38 39 36 H 0.000000 37 H 5.530036 0.000000 38 H 5.818715 1.773166 0.000000 39 H 6.083412 1.774986 1.772852 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2785311 0.2149248 0.1457983 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2041.1649934423 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2041.1341853905 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46542978 A.U. after 10 cycles Convg = 0.6187D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13640009D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076760 0.000025920 0.000060726 2 16 0.000511638 -0.000096584 -0.000710813 3 7 0.000087497 0.000236173 -0.000728673 4 6 -0.000018415 0.000273602 -0.000628437 5 6 -0.000020280 0.000119545 -0.000673037 6 13 -0.000780289 -0.001000569 0.000044662 7 8 0.000030968 0.000053358 -0.000418759 8 6 0.000297661 0.000039620 -0.000054236 9 6 0.000323318 0.000084656 0.000009921 10 6 -0.000035084 0.000122855 0.000206233 11 6 -0.000442550 0.000098685 0.000354897 12 6 -0.000452780 0.000056295 0.000279533 13 6 0.000269633 0.000098383 -0.000540949 14 6 0.000374313 0.000174784 0.000005410 15 6 0.000158196 0.000277839 0.000391282 16 6 -0.000158077 0.000129881 0.000072967 17 6 -0.000259312 0.000035369 -0.000499138 18 6 -0.000206479 -0.000245342 -0.000496157 19 8 -0.000339455 -0.000464782 0.000038003 20 6 0.001479102 0.001058557 0.002718713 21 7 -0.000314638 -0.001208208 0.000666653 22 6 -0.000309698 0.000024295 0.000061226 23 1 -0.000014102 0.000014862 -0.000073923 24 1 0.000050950 0.000001926 -0.000015682 25 1 0.000052960 0.000010448 -0.000007004 26 1 0.000000403 0.000013715 0.000020846 27 1 -0.000061985 0.000010346 0.000040772 28 1 -0.000066789 0.000004429 0.000035045 29 1 0.000035674 0.000004804 -0.000066209 30 1 0.000053261 0.000018506 0.000012916 31 1 0.000027774 0.000037322 0.000072842 32 1 -0.000026728 0.000010789 0.000026955 33 1 -0.000047248 -0.000002632 -0.000055317 34 1 0.000008531 -0.000015346 -0.000044048 35 1 -0.000059524 -0.000026345 -0.000065826 36 1 0.000005757 -0.000008487 -0.000063319 37 1 -0.000027747 -0.000017101 -0.000016757 38 1 -0.000035970 0.000043506 -0.000007529 39 1 -0.000013726 0.000004927 0.000046212 ------------------------------------------------------------------- Cartesian Forces: Max 0.002718713 RMS 0.000410452 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.866513 -1.402913 -0.608893 2 16 0 1.161922 -0.019217 -1.512357 3 7 0 -0.493749 -0.020982 -1.175041 4 6 0 -1.003025 -0.803689 -0.299021 5 6 0 -2.436673 -0.812150 -0.031533 6 13 0 1.259466 2.554370 0.444186 7 8 0 1.740046 1.217015 -0.824100 8 6 0 1.722303 -2.658465 -1.192351 9 6 0 2.261175 -3.763730 -0.550818 10 6 0 2.949140 -3.599711 0.647323 11 6 0 3.094609 -2.337283 1.210021 12 6 0 2.546789 -1.223005 0.585688 13 6 0 -2.940803 -1.695071 0.925257 14 6 0 -4.306537 -1.758500 1.159664 15 6 0 -5.167709 -0.935544 0.443788 16 6 0 -4.666377 -0.036476 -0.494926 17 6 0 -3.305129 0.028545 -0.733428 18 6 0 2.937967 3.238320 1.151832 19 8 0 0.149794 3.619817 -0.326885 20 6 0 -0.314064 0.602385 2.183062 21 7 0 0.313025 1.416999 1.625155 22 6 0 -1.170231 3.403346 -0.721880 23 1 0 -0.399580 -1.516838 0.268867 24 1 0 1.197580 -2.771838 -2.135735 25 1 0 2.153759 -4.747920 -0.990468 26 1 0 3.379070 -4.462598 1.142309 27 1 0 3.630917 -2.215419 2.143154 28 1 0 2.645864 -0.234518 1.015323 29 1 0 -2.258389 -2.318536 1.492402 30 1 0 -4.698103 -2.444472 1.901094 31 1 0 -6.235762 -0.988017 0.622550 32 1 0 -5.341873 0.611174 -1.040958 33 1 0 -2.895783 0.720473 -1.459525 34 1 0 2.757505 3.967898 1.948353 35 1 0 3.533771 3.741524 0.383900 36 1 0 3.560871 2.444428 1.578790 37 1 0 -1.727116 2.780652 -0.004592 38 1 0 -1.223916 2.902710 -1.700463 39 1 0 -1.694876 4.361819 -0.810435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796472 0.000000 3 N 2.793044 1.689684 0.000000 4 C 2.947769 2.602801 1.280392 0.000000 5 C 4.381753 3.971330 2.389249 1.458413 0.000000 6 Al 4.139755 3.234335 3.511138 4.116768 5.022071 7 O 2.631792 1.528462 2.577913 3.447229 4.710695 8 C 1.391988 2.716995 3.444925 3.415501 4.696111 9 C 2.394282 4.019241 4.689076 4.413644 5.572366 10 C 2.752468 4.547340 5.289782 4.932840 6.102321 11 C 2.385312 4.064487 4.891838 4.628144 5.870482 12 C 1.386423 2.787249 3.713476 3.682352 5.038319 13 C 5.054628 5.057945 3.633442 2.459350 1.396118 14 C 6.431235 6.329995 4.796579 3.735320 2.410585 15 C 7.127893 6.688078 5.030202 4.232463 2.774836 16 C 6.675238 5.916463 4.227721 3.747952 2.405823 17 C 5.367538 4.534706 2.846284 2.486163 1.397727 18 C 5.078308 4.567689 5.273903 5.828741 6.833257 19 O 5.315494 3.958828 3.793274 4.571343 5.139977 20 C 4.070768 4.027536 3.420194 2.934698 3.377989 21 N 3.918699 3.553495 3.249580 3.219611 3.908267 22 C 5.686361 4.216364 3.519801 4.231538 4.455430 23 H 2.432821 2.802483 2.081183 1.093263 2.176367 24 H 2.157006 2.822551 3.369086 3.477038 4.634203 25 H 3.378932 4.859706 5.421007 5.099053 6.122247 26 H 3.836172 5.630865 6.332203 5.887938 6.966100 27 H 3.368539 4.927677 5.730519 5.424999 6.596520 28 H 2.147234 2.938980 3.834118 3.919930 5.221278 29 H 4.718965 5.100390 3.938016 2.660808 2.150201 30 H 7.104862 7.202319 5.745651 4.602855 3.393168 31 H 8.205818 7.760292 6.094030 5.316466 3.858994 32 H 7.496937 6.551256 4.891003 4.623625 3.388949 33 H 5.283163 4.124912 2.529912 2.693023 2.144499 34 H 6.014898 5.515387 6.019752 6.477679 7.331323 35 H 5.498238 4.833698 5.727798 6.458163 7.520288 36 H 4.739076 4.623818 5.486508 5.908095 7.012059 37 H 5.548114 4.296412 3.277239 3.668583 3.662297 38 H 5.411162 3.776939 3.058952 3.968656 4.249269 39 H 6.779104 5.277070 4.559011 5.236667 5.284591 6 7 8 9 10 6 Al 0.000000 7 O 1.904737 0.000000 8 C 5.483258 3.892977 0.000000 9 C 6.473936 5.015384 1.386924 0.000000 10 C 6.385058 5.179560 2.403221 1.391308 0.000000 11 C 5.280390 4.313412 2.785278 2.414522 1.389790 12 C 3.993217 2.931217 2.429351 2.797947 2.411310 13 C 5.994284 5.783670 5.211233 5.789536 6.196477 14 C 7.077651 7.024967 6.533668 7.076831 7.503159 15 C 7.313554 7.345620 7.288187 8.011005 8.545318 16 C 6.535291 6.536196 6.940927 7.866800 8.485133 17 C 5.348093 5.184060 5.718891 6.737837 7.361155 18 C 1.945743 3.070015 6.461045 7.237801 6.856626 19 O 1.720785 2.923967 6.529827 7.682763 7.804294 20 C 3.051218 3.693258 5.115989 5.759247 5.537563 21 N 1.893159 2.841695 5.151098 5.947277 5.750881 22 C 2.825578 3.641456 6.733026 7.948005 8.239340 23 H 4.399761 3.639577 2.817953 3.577713 3.961756 24 H 5.918472 4.233864 1.085432 2.151058 3.390980 25 H 7.495427 5.981579 2.143066 1.083264 2.152528 26 H 7.363283 6.229861 3.383846 2.145876 1.083710 27 H 5.591168 4.915444 3.868422 3.395724 2.149091 28 H 3.166416 2.512157 3.406216 3.880222 3.398812 29 H 6.100760 5.818401 4.813456 5.166217 5.428990 30 H 7.912245 7.891953 7.129993 7.495590 7.834975 31 H 8.292090 8.400504 8.331570 9.015504 9.549030 32 H 7.039839 7.111093 7.785630 8.785577 9.451071 33 H 4.924772 4.705447 5.728466 6.894059 7.567425 34 H 2.550432 4.035973 7.405698 8.140656 7.681023 35 H 2.566210 3.324133 6.835631 7.669553 7.369187 36 H 2.568245 3.255123 6.090901 6.690715 6.146011 37 H 3.028576 3.890728 6.549294 7.683344 7.937341 38 H 3.299704 3.520604 6.313878 7.609795 8.075145 39 H 3.683623 4.657109 7.817120 9.041145 9.331554 11 12 13 14 15 11 C 0.000000 12 C 1.389789 0.000000 13 C 6.076160 5.518317 0.000000 14 C 7.423912 6.898136 1.387155 0.000000 15 C 8.415336 7.721157 2.401626 1.389732 0.000000 16 C 8.272452 7.389543 2.783068 2.415061 1.393140 17 C 7.094419 6.127919 2.419674 2.789291 2.405100 18 C 5.578106 4.514085 7.677865 8.800631 9.144640 19 O 6.820634 5.480082 6.274367 7.141078 7.044224 20 C 4.605161 3.750751 3.709466 4.749838 5.380351 21 N 4.690861 3.611068 4.556559 5.625017 6.080175 22 C 7.407828 6.076931 5.642858 6.326237 6.013699 23 H 3.710560 2.977886 2.630671 4.014503 4.806616 24 H 3.870613 3.409603 5.258832 6.494752 7.109347 25 H 3.396841 3.881207 6.240549 7.436069 8.378258 26 H 2.145337 3.390794 6.902689 8.147454 9.272297 27 H 1.083150 2.141476 6.703845 8.011192 9.052168 28 H 2.158911 1.082363 5.775134 7.118935 7.865750 29 H 5.360474 5.011193 1.084458 2.149247 3.387684 30 H 7.824028 7.463962 2.145218 1.083328 2.149683 31 H 9.445711 8.785772 3.383535 2.145704 1.084180 32 H 9.215993 8.260822 3.866511 3.395587 2.151078 33 H 7.236100 6.130383 3.394712 3.872426 3.395091 34 H 6.357207 5.370916 8.098560 9.127670 9.440153 35 H 6.150385 5.065709 8.471703 9.608460 9.878984 36 H 4.818521 3.932515 7.735265 8.929523 9.428709 37 H 7.135655 5.885912 4.729668 5.349094 5.084176 38 H 7.387699 6.038728 5.566121 6.277719 5.906227 39 H 8.479350 7.150604 6.422685 6.939767 6.457221 16 17 18 19 20 16 C 0.000000 17 C 1.383513 0.000000 18 C 8.441691 7.268639 0.000000 19 O 6.049151 4.999901 3.179001 0.000000 20 C 5.149990 4.216833 4.311298 3.952201 0.000000 21 N 5.603729 4.536712 3.229793 2.947798 1.169656 22 C 4.909881 3.993395 4.518331 1.394756 4.125178 23 H 4.580438 3.440207 5.876254 5.200188 2.857020 24 H 6.675362 5.484797 7.068171 6.724809 5.685285 25 H 8.304067 7.258109 8.305689 8.629904 6.692325 26 H 9.327397 8.268451 7.713547 8.826788 6.354248 27 H 8.975096 7.837017 5.586248 7.229750 4.848143 28 H 7.469200 6.208193 3.487773 4.784118 3.290166 29 H 3.867257 3.399820 7.615560 6.661320 3.576198 30 H 3.397111 3.872582 9.548040 8.077226 5.346274 31 H 2.148756 3.385363 10.114314 7.931512 6.327012 32 H 1.083465 2.140644 8.959127 6.302399 5.972709 33 H 2.153701 1.083303 6.869598 4.354837 4.466280 34 H 8.781724 7.711420 1.095124 3.478222 4.562489 35 H 9.071277 7.861628 1.094494 3.459961 5.281762 36 H 8.839842 7.637068 1.095704 4.080268 4.332826 37 H 4.100720 3.255061 4.828019 2.081072 3.395201 38 H 4.684302 3.677966 5.056628 2.070757 4.604465 39 H 5.317365 4.623431 5.155188 2.046263 5.000101 21 22 23 24 25 21 N 0.000000 22 C 3.413824 0.000000 23 H 3.309791 5.077764 0.000000 24 H 5.698516 6.763018 3.147707 0.000000 25 H 6.945215 8.807053 4.306432 2.476048 0.000000 26 H 6.648567 9.276013 4.870175 4.285224 2.476194 27 H 4.946837 7.926535 4.499541 4.953749 4.291287 28 H 2.922592 5.551081 3.387664 4.297056 4.963483 29 H 4.536961 6.231137 2.365361 5.031162 5.615479 30 H 6.332337 7.315931 4.690626 7.152778 7.785564 31 H 7.048115 6.837483 5.870755 8.126791 9.333957 32 H 6.303600 5.029974 5.538081 7.443638 9.214496 33 H 4.505202 3.274058 3.771462 5.423017 7.457963 34 H 3.547821 4.782883 6.547533 8.033505 9.217737 35 H 4.161411 4.844042 6.567713 7.364119 8.709994 36 H 3.406797 5.347516 5.752625 6.825853 7.766011 37 H 2.945810 1.101077 4.506168 6.627652 8.527165 38 H 3.953386 1.100519 4.908176 6.184950 8.393148 39 H 4.316912 1.096251 6.115659 7.811004 9.890993 26 27 28 29 30 26 H 0.000000 27 H 2.472839 0.000000 28 H 4.293062 2.483204 0.000000 29 H 6.041566 5.926048 5.349994 0.000000 30 H 8.359983 8.335684 7.720255 2.476911 0.000000 31 H 10.236594 10.058335 8.922181 4.283271 2.473930 32 H 10.323017 9.931725 8.291407 4.950655 4.290347 33 H 8.544446 8.012276 6.143837 4.284358 4.955703 34 H 8.491721 6.247737 4.306195 8.055206 9.833963 35 H 8.240555 6.212052 4.122619 8.455899 10.408274 36 H 6.923191 4.694421 2.886431 7.520444 9.602909 37 H 8.936061 7.634268 5.408736 5.340877 6.305579 38 H 9.138742 8.033557 5.673878 6.206927 7.323493 39 H 10.364771 8.963694 6.580405 7.088565 7.918166 31 32 33 34 35 31 H 0.000000 32 H 2.474613 0.000000 33 H 4.290622 2.484049 0.000000 34 H 10.353633 9.263018 7.356567 0.000000 35 H 10.856762 9.518738 7.339219 1.761064 0.000000 36 H 10.424495 9.459532 7.341101 1.761515 1.763790 37 H 5.909659 4.341332 2.779739 5.033426 5.362008 38 H 6.756682 4.758535 2.759593 5.504562 5.261536 39 H 7.161972 5.236513 3.888817 5.252597 5.399069 36 37 38 39 36 H 0.000000 37 H 5.530185 0.000000 38 H 5.818738 1.773157 0.000000 39 H 6.083392 1.774968 1.772837 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2785385 0.2149280 0.1458021 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2041.1863581530 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2041.1555493927 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46543021 A.U. after 7 cycles Convg = 0.7952D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13626537D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077496 0.000027582 0.000060258 2 16 0.000519294 -0.000100302 -0.000716921 3 7 0.000086974 0.000257529 -0.000705586 4 6 -0.000036106 0.000250064 -0.000667892 5 6 -0.000009754 0.000121223 -0.000677491 6 13 -0.000787416 -0.001000620 0.000056663 7 8 0.000023405 0.000050709 -0.000418348 8 6 0.000302404 0.000036764 -0.000056826 9 6 0.000325400 0.000085183 0.000007850 10 6 -0.000032731 0.000122374 0.000207494 11 6 -0.000445958 0.000102992 0.000357947 12 6 -0.000462216 0.000057361 0.000284772 13 6 0.000280716 0.000093814 -0.000547211 14 6 0.000371532 0.000175394 0.000009271 15 6 0.000158405 0.000278872 0.000400983 16 6 -0.000164676 0.000133359 0.000073772 17 6 -0.000260822 0.000038522 -0.000505880 18 6 -0.000211433 -0.000247698 -0.000504138 19 8 -0.000335959 -0.000465219 0.000038344 20 6 0.001044906 0.000490207 0.003111572 21 7 0.000121928 -0.000638277 0.000258541 22 6 -0.000309071 0.000024248 0.000066220 23 1 -0.000001978 0.000019816 -0.000045887 24 1 0.000048367 0.000001057 -0.000017636 25 1 0.000050203 0.000008193 -0.000008138 26 1 0.000000143 0.000013059 0.000019904 27 1 -0.000059490 0.000010414 0.000040866 28 1 -0.000059017 0.000001218 0.000033042 29 1 0.000035398 0.000004104 -0.000062125 30 1 0.000049190 0.000016806 0.000014149 31 1 0.000018470 0.000035359 0.000070664 32 1 -0.000027049 0.000011126 0.000024856 33 1 -0.000041963 -0.000000575 -0.000054013 34 1 0.000009399 -0.000012909 -0.000038924 35 1 -0.000053394 -0.000021766 -0.000068548 36 1 0.000008741 -0.000009937 -0.000059046 37 1 -0.000026279 -0.000019179 -0.000014919 38 1 -0.000036020 0.000039812 -0.000012951 39 1 -0.000016046 0.000009326 0.000045314 ------------------------------------------------------------------- Cartesian Forces: Max 0.003111572 RMS 0.000398880 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000481 Magnitude of corrector gradient = 0.0042970947 Magnitude of analytic gradient = 0.0043145437 Magnitude of difference = 0.0001255418 Angle between gradients (degrees)= 1.6544 Pt 75 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.866521 -1.402912 -0.608922 2 16 0 1.161934 -0.019224 -1.512393 3 7 0 -0.493725 -0.020956 -1.175051 4 6 0 -1.003017 -0.803705 -0.299078 5 6 0 -2.436644 -0.812071 -0.031484 6 13 0 1.259446 2.554327 0.444186 7 8 0 1.740052 1.216990 -0.824094 8 6 0 1.722357 -2.658467 -1.192380 9 6 0 2.261212 -3.763721 -0.550812 10 6 0 2.949111 -3.599687 0.647363 11 6 0 3.094532 -2.337254 1.210063 12 6 0 2.546727 -1.222989 0.585698 13 6 0 -2.940769 -1.694990 0.925313 14 6 0 -4.306506 -1.758462 1.159678 15 6 0 -5.167682 -0.935547 0.443758 16 6 0 -4.666351 -0.036458 -0.494932 17 6 0 -3.305100 0.028610 -0.733386 18 6 0 2.937941 3.238289 1.151829 19 8 0 0.149693 3.619734 -0.326808 20 6 0 -0.314028 0.602344 2.182954 21 7 0 0.313106 1.417003 1.625160 22 6 0 -1.170312 3.403312 -0.721869 23 1 0 -0.399626 -1.517094 0.268580 24 1 0 1.197649 -2.771854 -2.135772 25 1 0 2.153795 -4.747918 -0.990449 26 1 0 3.379024 -4.462572 1.142368 27 1 0 3.630828 -2.215382 2.143200 28 1 0 2.645782 -0.234497 1.015320 29 1 0 -2.258373 -2.318419 1.492520 30 1 0 -4.698097 -2.444453 1.901078 31 1 0 -6.235747 -0.988110 0.622412 32 1 0 -5.341839 0.611151 -1.041018 33 1 0 -2.895726 0.720547 -1.459454 34 1 0 2.757452 3.967824 1.948392 35 1 0 3.533797 3.741543 0.383977 36 1 0 3.560828 2.444387 1.578800 37 1 0 -1.727237 2.780600 -0.004630 38 1 0 -1.223944 2.902706 -1.700470 39 1 0 -1.694932 4.361796 -0.810426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796467 0.000000 3 N 2.793039 1.689677 0.000000 4 C 2.947763 2.602798 1.280392 0.000000 5 C 4.381753 3.971330 2.389256 1.458411 0.000000 6 Al 4.139724 3.234328 3.511071 4.116742 5.021950 7 O 2.631763 1.528463 2.577875 3.447213 4.710638 8 C 1.391986 2.717000 3.444965 3.415522 4.696184 9 C 2.394280 4.019243 4.689099 4.413644 5.572413 10 C 2.752466 4.547335 5.289766 4.932806 6.102294 11 C 2.385312 4.064476 4.891789 4.628087 5.870394 12 C 1.386423 2.787236 3.713417 3.682297 5.038229 13 C 5.054625 5.057942 3.633448 2.459351 1.396119 14 C 6.431223 6.329987 4.796580 3.735313 2.410582 15 C 7.127874 6.688065 5.030198 4.232448 2.774828 16 C 6.675224 5.916454 4.227719 3.747939 2.405817 17 C 5.367533 4.534703 2.846288 2.486153 1.397722 18 C 5.078280 4.567676 5.273839 5.828722 6.833140 19 O 5.315455 3.958820 3.793169 4.571250 5.139772 20 C 4.070678 4.027455 3.420086 2.934649 3.377840 21 N 3.918692 3.553519 3.249598 3.219693 3.908243 22 C 5.686379 4.216402 3.519766 4.231517 4.455298 23 H 2.432791 2.802489 2.081190 1.093270 2.176359 24 H 2.157003 2.822561 3.369150 3.477066 4.634314 25 H 3.378928 4.859708 5.421034 5.099046 6.122307 26 H 3.836170 5.630860 6.332185 5.887899 6.966066 27 H 3.368540 4.927667 5.730465 5.424949 6.596419 28 H 2.147231 2.938959 3.834035 3.919869 5.221153 29 H 4.719001 5.100421 3.938052 2.660846 2.150221 30 H 7.104867 7.202325 5.745664 4.602864 3.393175 31 H 8.205790 7.760271 6.094019 5.316447 3.858983 32 H 7.496907 6.551231 4.890984 4.623599 3.388934 33 H 5.283132 4.124884 2.529885 2.692984 2.144475 34 H 6.014850 5.515366 6.019669 6.477635 7.331163 35 H 5.498279 4.833768 5.727818 6.458214 7.520251 36 H 4.739041 4.623801 5.486438 5.908063 7.011932 37 H 5.548156 4.296471 3.277216 3.668574 3.662139 38 H 5.411174 3.776965 3.058935 3.968651 4.249203 39 H 6.779116 5.277099 4.558987 5.236662 5.284486 6 7 8 9 10 6 Al 0.000000 7 O 1.904728 0.000000 8 C 5.483234 3.892957 0.000000 9 C 6.473893 5.015354 1.386925 0.000000 10 C 6.384993 5.179515 2.403221 1.391307 0.000000 11 C 5.280310 4.313358 2.785278 2.414521 1.389789 12 C 3.993148 2.931166 2.429350 2.797944 2.411308 13 C 5.994163 5.783610 5.211301 5.789577 6.196435 14 C 7.077563 7.024922 6.533710 7.076846 7.503102 15 C 7.313494 7.345587 7.288212 8.011005 8.545257 16 C 6.535227 6.536168 6.940962 7.866813 8.485087 17 C 5.347990 5.184017 5.718949 6.737874 7.361125 18 C 1.945740 3.069993 6.461013 7.237755 6.856568 19 O 1.720778 2.923990 6.529801 7.682715 7.804216 20 C 3.051126 3.693152 5.115919 5.759155 5.537434 21 N 1.893083 2.841659 5.151114 5.947258 5.750807 22 C 2.825630 3.641521 6.733058 7.948017 8.239322 23 H 4.399981 3.639694 2.817791 3.577540 3.961654 24 H 5.918463 4.233860 1.085432 2.151061 3.390982 25 H 7.495387 5.981553 2.143063 1.083264 2.152531 26 H 7.363216 6.229817 3.383842 2.145869 1.083710 27 H 5.591084 4.915388 3.868420 3.395718 2.149085 28 H 3.166332 2.512092 3.406212 3.880217 3.398809 29 H 6.100632 5.818352 4.813577 5.166309 5.428980 30 H 7.912184 7.891926 7.130043 7.495613 7.834932 31 H 8.292077 8.400489 8.331565 9.015474 9.548956 32 H 7.039796 7.111067 7.785639 8.785567 9.451012 33 H 4.924637 4.705377 5.728504 6.894078 7.567378 34 H 2.550418 4.035948 7.405647 8.140582 7.680926 35 H 2.566277 3.324203 6.835666 7.669569 7.369184 36 H 2.568227 3.255092 6.090856 6.690654 6.145941 37 H 3.028681 3.890821 6.549343 7.683370 7.937340 38 H 3.299719 3.520646 6.313913 7.609815 8.075136 39 H 3.683659 4.657157 7.817151 9.041156 9.331532 11 12 13 14 15 11 C 0.000000 12 C 1.389787 0.000000 13 C 6.076055 5.518219 0.000000 14 C 7.423806 6.898042 1.387152 0.000000 15 C 8.415235 7.721067 2.401622 1.389731 0.000000 16 C 8.272362 7.389460 2.783066 2.415060 1.393138 17 C 7.094336 6.127835 2.419673 2.789289 2.405095 18 C 5.578046 4.514040 7.677746 8.800545 9.144583 19 O 6.820540 5.480001 6.274159 7.140893 7.044065 20 C 4.605001 3.750598 3.709336 4.749777 5.380322 21 N 4.690744 3.610970 4.556533 5.625039 6.080234 22 C 7.407790 6.076905 5.642731 6.326123 6.013597 23 H 3.710552 2.977928 2.630657 4.014477 4.806583 24 H 3.870614 3.409603 5.258933 6.494819 7.109391 25 H 3.396842 3.881206 6.240601 7.436086 8.378254 26 H 2.145343 3.390796 6.902638 8.147385 9.272224 27 H 1.083148 2.141478 6.703726 8.011077 9.052063 28 H 2.158909 1.082360 5.775006 7.118821 7.865645 29 H 5.360385 5.011115 1.084459 2.149229 3.387671 30 H 7.823942 7.463892 2.145231 1.083330 2.149671 31 H 9.445614 8.785691 3.383534 2.145709 1.084178 32 H 9.215900 8.260735 3.866507 3.395591 2.151085 33 H 7.235998 6.130275 3.394696 3.872420 3.395092 34 H 6.357104 5.370837 8.098388 9.127537 9.440060 35 H 6.150377 5.065725 8.471655 9.608439 9.878992 36 H 4.818453 3.932467 7.735131 8.929419 9.428635 37 H 7.135640 5.885913 4.729520 5.348955 5.084040 38 H 7.387667 6.038699 5.566061 6.277668 5.906181 39 H 8.479305 7.150570 6.422583 6.939682 6.457153 16 17 18 19 20 16 C 0.000000 17 C 1.383510 0.000000 18 C 8.441626 7.268537 0.000000 19 O 6.048992 4.999707 3.179024 0.000000 20 C 5.149938 4.216719 4.311232 3.952036 0.000000 21 N 5.603779 4.536716 3.229687 2.947695 1.169658 22 C 4.909767 3.993252 4.518376 1.394750 4.125123 23 H 4.580412 3.440191 5.876491 5.200312 2.857302 24 H 6.675421 5.484892 7.068150 6.724802 5.685224 25 H 8.304083 7.258157 8.305645 8.629858 6.692230 26 H 9.327341 8.268415 7.713489 8.826706 6.354119 27 H 8.975000 7.836922 5.586182 7.229649 4.847994 28 H 7.469094 6.208075 3.487726 4.784022 3.290007 29 H 3.867256 3.399830 7.615428 6.661112 3.576036 30 H 3.397103 3.872582 9.547985 8.077062 5.346260 31 H 2.148744 3.385351 10.114310 7.931399 6.327052 32 H 1.083462 2.140630 8.959083 6.302269 5.972684 33 H 2.153712 1.083300 6.869461 4.354624 4.466124 34 H 8.781627 7.711283 1.095131 3.478234 4.562397 35 H 9.071285 7.861608 1.094489 3.460088 5.281727 36 H 8.839764 7.636959 1.095707 4.080272 4.332739 37 H 4.100562 3.254871 4.828121 2.081060 3.395214 38 H 4.684248 3.677892 5.056631 2.070738 4.604410 39 H 5.317285 4.623319 5.155213 2.046261 5.000069 21 22 23 24 25 21 N 0.000000 22 C 3.413868 0.000000 23 H 3.310170 5.077927 0.000000 24 H 5.698557 6.763064 3.147478 0.000000 25 H 6.945200 8.807064 4.306197 2.476047 0.000000 26 H 6.648485 9.275989 4.870066 4.285221 2.476189 27 H 4.946702 7.926492 4.499596 4.953748 4.291284 28 H 2.922454 5.551041 3.387800 4.297051 4.963479 29 H 4.536902 6.231019 2.365395 5.031321 5.615588 30 H 6.332388 7.315838 4.690619 7.152844 7.785584 31 H 7.048230 6.837420 5.870718 8.126789 9.333911 32 H 6.303674 5.029876 5.538045 7.443662 9.214483 33 H 4.505164 3.273883 3.771426 5.423098 7.457999 34 H 3.547675 4.782918 6.547767 8.033470 9.217665 35 H 4.161354 4.844165 6.567983 7.364174 8.710017 36 H 3.406664 5.347551 5.752843 6.825820 7.765953 37 H 2.945948 1.101075 4.506370 6.627704 8.527182 38 H 3.953436 1.100519 4.908288 6.185001 8.393170 39 H 4.316955 1.096248 6.115834 7.811052 9.891006 26 27 28 29 30 26 H 0.000000 27 H 2.472839 0.000000 28 H 4.293065 2.483210 0.000000 29 H 6.041543 5.925934 5.349877 0.000000 30 H 8.359924 8.335592 7.720171 2.476905 0.000000 31 H 10.236506 10.058245 8.922099 4.283259 2.473922 32 H 10.322949 9.931630 8.291304 4.950652 4.290344 33 H 8.544395 8.012159 6.143690 4.284353 4.955698 34 H 8.491620 6.247621 4.306112 8.055010 9.833858 35 H 8.240547 6.212023 4.122627 8.455840 10.408277 36 H 6.923121 4.694346 2.886388 7.520296 9.602836 37 H 8.936053 7.634256 5.408733 5.340745 6.305467 38 H 9.138729 8.033520 5.673830 6.206881 7.323456 39 H 10.364743 8.963643 6.580354 7.088463 7.918099 31 32 33 34 35 31 H 0.000000 32 H 2.474612 0.000000 33 H 4.290619 2.484054 0.000000 34 H 10.353605 9.262956 7.356402 0.000000 35 H 10.856816 9.518764 7.339170 1.761054 0.000000 36 H 10.424470 9.459475 7.340960 1.761498 1.763787 37 H 5.909570 4.341193 2.779513 5.033511 5.362173 38 H 6.756656 4.758482 2.759485 5.504561 5.261622 39 H 7.161950 5.236453 3.888681 5.252620 5.399159 36 37 38 39 36 H 0.000000 37 H 5.530272 0.000000 38 H 5.818738 1.773157 0.000000 39 H 6.083409 1.774974 1.772837 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2785435 0.2149301 0.1458046 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2041.1975880533 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2041.1667787558 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46543022 A.U. after 5 cycles Convg = 0.9538D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13623230D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078215 0.000027355 0.000060195 2 16 0.000521490 -0.000100059 -0.000716185 3 7 0.000086661 0.000261163 -0.000697598 4 6 -0.000034889 0.000240331 -0.000671184 5 6 -0.000008902 0.000115428 -0.000678811 6 13 -0.000780955 -0.000989172 0.000048723 7 8 0.000023226 0.000050314 -0.000423336 8 6 0.000299905 0.000036032 -0.000056379 9 6 0.000321803 0.000084501 0.000007661 10 6 -0.000033103 0.000120877 0.000206069 11 6 -0.000443108 0.000102062 0.000355707 12 6 -0.000459935 0.000056106 0.000283468 13 6 0.000279198 0.000092047 -0.000543936 14 6 0.000367104 0.000176546 0.000009366 15 6 0.000155905 0.000277476 0.000395432 16 6 -0.000163632 0.000135097 0.000072039 17 6 -0.000257724 0.000038758 -0.000502960 18 6 -0.000209858 -0.000244592 -0.000495679 19 8 -0.000332712 -0.000459330 0.000035949 20 6 0.001048328 0.000494124 0.003112137 21 7 0.000108466 -0.000655344 0.000271532 22 6 -0.000304933 0.000020170 0.000064975 23 1 -0.000001872 0.000028698 -0.000043595 24 1 0.000050000 0.000000993 -0.000018062 25 1 0.000052019 0.000008408 -0.000008295 26 1 0.000000621 0.000013804 0.000020708 27 1 -0.000060861 0.000011314 0.000043082 28 1 -0.000059324 0.000002199 0.000034288 29 1 0.000037823 0.000003903 -0.000066365 30 1 0.000052068 0.000017634 0.000014685 31 1 0.000017965 0.000036483 0.000074376 32 1 -0.000029590 0.000012094 0.000025969 33 1 -0.000043907 0.000000505 -0.000057997 34 1 0.000008539 -0.000014231 -0.000041459 35 1 -0.000053406 -0.000021809 -0.000072244 36 1 0.000008602 -0.000010539 -0.000060787 37 1 -0.000027506 -0.000019258 -0.000014124 38 1 -0.000038439 0.000039529 -0.000013311 39 1 -0.000016855 0.000010384 0.000045946 ------------------------------------------------------------------- Cartesian Forces: Max 0.003112137 RMS 0.000398405 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000057 Magnitude of corrector gradient = 0.0043019081 Magnitude of analytic gradient = 0.0043094039 Magnitude of difference = 0.0000242231 Angle between gradients (degrees)= 0.3065 Pt 75 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.866519 -1.402913 -0.608906 2 16 0 1.161925 -0.019220 -1.512366 3 7 0 -0.493740 -0.020976 -1.175015 4 6 0 -1.003023 -0.803723 -0.299035 5 6 0 -2.436659 -0.812129 -0.031481 6 13 0 1.259469 2.554364 0.444177 7 8 0 1.740051 1.217005 -0.824101 8 6 0 1.722301 -2.658467 -1.192354 9 6 0 2.261163 -3.763732 -0.550812 10 6 0 2.949129 -3.599709 0.647326 11 6 0 3.094609 -2.337278 1.210014 12 6 0 2.546793 -1.223001 0.585675 13 6 0 -2.940807 -1.695043 0.925312 14 6 0 -4.306551 -1.758491 1.159663 15 6 0 -5.167710 -0.935564 0.443736 16 6 0 -4.666355 -0.036473 -0.494941 17 6 0 -3.305100 0.028572 -0.733382 18 6 0 2.937958 3.238318 1.151887 19 8 0 0.149767 3.619803 -0.326857 20 6 0 -0.314040 0.602410 2.183127 21 7 0 0.313021 1.416973 1.625027 22 6 0 -1.170240 3.403320 -0.721888 23 1 0 -0.399619 -1.517064 0.268675 24 1 0 1.197518 -2.771848 -2.135704 25 1 0 2.153678 -4.747929 -0.990428 26 1 0 3.379052 -4.462604 1.142306 27 1 0 3.630996 -2.215413 2.143098 28 1 0 2.645927 -0.234503 1.015264 29 1 0 -2.258435 -2.318469 1.492551 30 1 0 -4.698169 -2.444487 1.901046 31 1 0 -6.235783 -0.988147 0.622339 32 1 0 -5.341823 0.611144 -1.041042 33 1 0 -2.895693 0.720529 -1.459411 34 1 0 2.757403 3.967862 1.948430 35 1 0 3.533906 3.741562 0.384101 36 1 0 3.560788 2.444419 1.578946 37 1 0 -1.727162 2.780717 -0.004557 38 1 0 -1.223865 2.902563 -1.700410 39 1 0 -1.694859 4.361788 -0.810595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796469 0.000000 3 N 2.793037 1.689685 0.000000 4 C 2.947766 2.602810 1.280392 0.000000 5 C 4.381757 3.971339 2.389252 1.458413 0.000000 6 Al 4.139752 3.234334 3.511111 4.116793 5.022041 7 O 2.631782 1.528461 2.577899 3.447244 4.710684 8 C 1.391986 2.716994 3.444924 3.415477 4.696119 9 C 2.394281 4.019239 4.689066 4.413610 5.572360 10 C 2.752467 4.547336 5.289764 4.932812 6.102302 11 C 2.385312 4.064482 4.891816 4.628132 5.870461 12 C 1.386422 2.787244 3.713454 3.682350 5.038303 13 C 5.054656 5.057970 3.633457 2.459366 1.396121 14 C 6.431257 6.330010 4.796582 3.735328 2.410585 15 C 7.127892 6.688071 5.030190 4.232458 2.774834 16 C 6.675222 5.916443 4.227701 3.747940 2.405822 17 C 5.367522 4.534690 2.846267 2.486148 1.397724 18 C 5.078327 4.567723 5.273900 5.828774 6.833227 19 O 5.315494 3.958837 3.793250 4.571355 5.139929 20 C 4.070824 4.027600 3.420236 2.934797 3.378006 21 N 3.918619 3.553383 3.249430 3.219546 3.908153 22 C 5.686348 4.216353 3.519770 4.231546 4.455389 23 H 2.432809 2.802510 2.081197 1.093274 2.176364 24 H 2.157001 2.822548 3.369061 3.476960 4.634166 25 H 3.378927 4.859700 5.420976 5.098975 6.122197 26 H 3.836171 5.630861 6.332184 5.887907 6.966078 27 H 3.368540 4.927676 5.730521 5.425035 6.596547 28 H 2.147229 2.938967 3.834114 3.919978 5.221304 29 H 4.719069 5.100484 3.938087 2.660882 2.150233 30 H 7.104919 7.202361 5.745675 4.602886 3.393181 31 H 8.205809 7.760275 6.094010 5.316457 3.858990 32 H 7.496890 6.551201 4.890954 4.623592 3.388937 33 H 5.283089 4.124838 2.529839 2.692957 2.144466 34 H 6.014888 5.515387 6.019690 6.477648 7.331210 35 H 5.498351 4.833877 5.727955 6.458329 7.520403 36 H 4.739116 4.623882 5.486500 5.908098 7.011987 37 H 5.548202 4.296506 3.277313 3.668692 3.662329 38 H 5.411006 3.776794 3.058791 3.968524 4.249133 39 H 6.779076 5.277019 4.558959 5.236682 5.284573 6 7 8 9 10 6 Al 0.000000 7 O 1.904736 0.000000 8 C 5.483253 3.892969 0.000000 9 C 6.473927 5.015374 1.386924 0.000000 10 C 6.385048 5.179546 2.403219 1.391306 0.000000 11 C 5.280380 4.313395 2.785276 2.414520 1.389789 12 C 3.993209 2.931199 2.429349 2.797945 2.411310 13 C 5.994270 5.783675 5.211264 5.789552 6.196481 14 C 7.077656 7.024976 6.533681 7.076834 7.503163 15 C 7.313565 7.345619 7.288171 8.010981 8.545302 16 C 6.535271 6.536175 6.940905 7.866771 8.485105 17 C 5.348043 5.184028 5.718880 6.737817 7.361124 18 C 1.945757 3.070051 6.461065 7.237813 6.856626 19 O 1.720782 2.923986 6.529826 7.682756 7.804282 20 C 3.051230 3.693296 5.116041 5.759278 5.537577 21 N 1.893101 2.841589 5.151011 5.947204 5.750831 22 C 2.825583 3.641458 6.733008 7.947983 8.239318 23 H 4.399989 3.639709 2.817792 3.577546 3.961678 24 H 5.918459 4.233863 1.085432 2.151060 3.390981 25 H 7.495412 5.981571 2.143061 1.083264 2.152531 26 H 7.363278 6.229850 3.383839 2.145867 1.083710 27 H 5.591176 4.915427 3.868417 3.395715 2.149082 28 H 3.166415 2.512120 3.406210 3.880218 3.398812 29 H 6.100758 5.818448 4.813582 5.166322 5.429061 30 H 7.912296 7.891997 7.130031 7.495620 7.835019 31 H 8.292161 8.400525 8.331517 9.015445 9.549004 32 H 7.039817 7.111052 7.785570 8.785514 9.451018 33 H 4.924629 4.705340 5.728420 6.894005 7.567346 34 H 2.550404 4.035982 7.405687 8.140639 7.681000 35 H 2.566342 3.324313 6.835752 7.669639 7.369227 36 H 2.568241 3.255190 6.090943 6.690742 6.146017 37 H 3.028624 3.890812 6.549380 7.683420 7.937410 38 H 3.299612 3.520486 6.313721 7.609631 8.074979 39 H 3.683651 4.657086 7.817078 9.041110 9.331537 11 12 13 14 15 11 C 0.000000 12 C 1.389789 0.000000 13 C 6.076164 5.518327 0.000000 14 C 7.423927 6.898154 1.387156 0.000000 15 C 8.415336 7.721161 2.401628 1.389732 0.000000 16 C 8.272432 7.389525 2.783071 2.415060 1.393139 17 C 7.094385 6.127887 2.419674 2.789286 2.405095 18 C 5.578099 4.514086 7.677842 8.800628 9.144650 19 O 6.820621 5.480073 6.274326 7.141047 7.044200 20 C 4.605171 3.750779 3.709487 4.749891 5.380423 21 N 4.690828 3.611018 4.556494 5.624995 6.080155 22 C 7.407810 6.076916 5.642826 6.326213 6.013681 23 H 3.710592 2.977970 2.630682 4.014507 4.806608 24 H 3.870611 3.409600 5.258808 6.494698 7.109259 25 H 3.396842 3.881206 6.240509 7.436006 8.378166 26 H 2.145344 3.390799 6.902688 8.147455 9.272278 27 H 1.083147 2.141481 6.703908 8.011277 9.052241 28 H 2.158913 1.082360 5.775194 7.119012 7.865815 29 H 5.360527 5.011257 1.084460 2.149225 3.387672 30 H 7.824091 7.464028 2.145238 1.083330 2.149667 31 H 9.445725 8.785793 3.383543 2.145713 1.084179 32 H 9.215954 8.260784 3.866513 3.395594 2.151090 33 H 7.236002 6.130280 3.394691 3.872416 3.395096 34 H 6.357182 5.370895 8.098448 9.127579 9.440079 35 H 6.150399 5.065758 8.471805 9.608581 9.879128 36 H 4.818512 3.932524 7.735187 8.929461 9.428662 37 H 7.135722 5.885985 4.729694 5.349117 5.084199 38 H 7.387538 6.038570 5.565994 6.277611 5.906141 39 H 8.479348 7.150598 6.422691 6.939788 6.457243 16 17 18 19 20 16 C 0.000000 17 C 1.383510 0.000000 18 C 8.441675 7.268595 0.000000 19 O 6.049103 4.999831 3.179028 0.000000 20 C 5.150035 4.216841 4.311259 3.952189 0.000000 21 N 5.603655 4.536579 3.229776 2.947705 1.169698 22 C 4.909837 3.993330 4.518357 1.394752 4.125201 23 H 4.580426 3.440193 5.876491 5.200374 2.857379 24 H 6.675281 5.484745 7.068202 6.724798 5.685307 25 H 8.303985 7.258050 8.305706 8.629886 6.692325 26 H 9.327367 8.268419 7.713550 8.826779 6.354259 27 H 8.975135 7.837029 5.586231 7.229756 4.848199 28 H 7.469230 6.208196 3.487755 4.784117 3.290248 29 H 3.867261 3.399836 7.615539 6.661288 3.576185 30 H 3.397101 3.872579 9.548086 8.077231 5.346376 31 H 2.148744 3.385351 10.114393 7.931547 6.327162 32 H 1.083462 2.140627 8.959115 6.302353 5.972766 33 H 2.153718 1.083299 6.869470 4.354687 4.466202 34 H 8.781625 7.711294 1.095133 3.478195 4.562358 35 H 9.071413 7.861747 1.094487 3.460156 5.281804 36 H 8.839781 7.636989 1.095707 4.080279 4.332704 37 H 4.100718 3.255053 4.828054 2.081060 3.395275 38 H 4.684211 3.677841 5.056589 2.070736 4.604383 39 H 5.317342 4.623376 5.155241 2.046263 5.000195 21 22 23 24 25 21 N 0.000000 22 C 3.413744 0.000000 23 H 3.310003 5.077919 0.000000 24 H 5.698390 6.762977 3.147438 0.000000 25 H 6.945117 8.807009 4.306176 2.476044 0.000000 26 H 6.648533 9.275993 4.870091 4.285218 2.476188 27 H 4.946876 7.926548 4.499667 4.953744 4.291281 28 H 2.922607 5.551089 3.387877 4.297047 4.963480 29 H 4.536900 6.231114 2.365443 5.031242 5.615532 30 H 6.332384 7.315936 4.690659 7.152736 7.785517 31 H 7.048179 6.837519 5.870745 8.126645 9.333812 32 H 6.303534 5.029931 5.538051 7.443514 9.214378 33 H 4.504957 3.273912 3.771404 5.422955 7.457890 34 H 3.547764 4.782853 6.547731 8.033498 9.217722 35 H 4.161455 4.844234 6.568035 7.364281 8.710099 36 H 3.406723 5.347519 5.752824 6.825915 7.766049 37 H 2.945791 1.101073 4.506434 6.627708 8.527214 38 H 3.953167 1.100518 4.908135 6.184781 8.392968 39 H 4.316917 1.096246 6.115830 7.810923 9.890932 26 27 28 29 30 26 H 0.000000 27 H 2.472838 0.000000 28 H 4.293070 2.483218 0.000000 29 H 6.041626 5.926147 5.350092 0.000000 30 H 8.360023 8.335830 7.720388 2.476904 0.000000 31 H 10.236566 10.058440 8.922284 4.283261 2.473919 32 H 10.322964 9.931749 8.291421 4.950657 4.290343 33 H 8.544368 8.012208 6.143749 4.284354 4.955695 34 H 8.491704 6.247715 4.306169 8.055086 9.833922 35 H 8.240582 6.212008 4.122616 8.455995 10.408428 36 H 6.923196 4.694383 2.886404 7.520368 9.602892 37 H 8.936129 7.634369 5.408835 5.340906 6.305629 38 H 9.138576 8.033424 5.673743 6.206812 7.323402 39 H 10.364762 8.963738 6.580431 7.088578 7.918222 31 32 33 34 35 31 H 0.000000 32 H 2.474618 0.000000 33 H 4.290625 2.484059 0.000000 34 H 10.353644 9.262934 7.356361 0.000000 35 H 10.856967 9.518881 7.339272 1.761049 0.000000 36 H 10.424511 9.459478 7.340951 1.761484 1.763790 37 H 5.909737 4.341326 2.779647 5.033368 5.362193 38 H 6.756635 4.758461 2.759414 5.504488 5.261700 39 H 7.162060 5.236486 3.888667 5.252621 5.399255 36 37 38 39 36 H 0.000000 37 H 5.530190 0.000000 38 H 5.818675 1.773154 0.000000 39 H 6.083423 1.774973 1.772835 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2785397 0.2149285 0.1458026 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2041.1893864260 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2041.1585775266 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46543012 A.U. after 6 cycles Convg = 0.3446D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13627848D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077814 0.000027944 0.000059853 2 16 0.000518316 -0.000100613 -0.000715697 3 7 0.000088235 0.000260003 -0.000698683 4 6 -0.000034006 0.000239151 -0.000670488 5 6 -0.000009257 0.000118753 -0.000674480 6 13 -0.000781175 -0.000994067 0.000046992 7 8 0.000024739 0.000050134 -0.000423204 8 6 0.000297630 0.000036240 -0.000054851 9 6 0.000319567 0.000084406 0.000008556 10 6 -0.000032771 0.000120834 0.000206012 11 6 -0.000440924 0.000103010 0.000353726 12 6 -0.000457231 0.000056266 0.000282693 13 6 0.000277736 0.000094033 -0.000542117 14 6 0.000367292 0.000175717 0.000007431 15 6 0.000156184 0.000275523 0.000391775 16 6 -0.000162601 0.000133740 0.000070602 17 6 -0.000256690 0.000039615 -0.000500767 18 6 -0.000214313 -0.000247042 -0.000490603 19 8 -0.000332522 -0.000459832 0.000038008 20 6 0.001093098 0.000553382 0.003066073 21 7 0.000069103 -0.000708341 0.000318249 22 6 -0.000304328 0.000019912 0.000063668 23 1 -0.000002704 0.000029128 -0.000045779 24 1 0.000050885 0.000000935 -0.000019295 25 1 0.000053198 0.000008160 -0.000008944 26 1 0.000000671 0.000014038 0.000021108 27 1 -0.000062352 0.000011460 0.000044557 28 1 -0.000060900 0.000002049 0.000035240 29 1 0.000038516 0.000003596 -0.000068245 30 1 0.000053215 0.000017972 0.000015183 31 1 0.000019107 0.000037948 0.000076471 32 1 -0.000029961 0.000012369 0.000026768 33 1 -0.000045131 0.000000007 -0.000059680 34 1 0.000008633 -0.000014019 -0.000042092 35 1 -0.000055506 -0.000022994 -0.000074288 36 1 0.000008987 -0.000011046 -0.000061729 37 1 -0.000028330 -0.000019583 -0.000013553 38 1 -0.000039374 0.000039347 -0.000014539 39 1 -0.000017224 0.000011869 0.000046067 ------------------------------------------------------------------- Cartesian Forces: Max 0.003066073 RMS 0.000397856 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000116 Magnitude of corrector gradient = 0.0043066323 Magnitude of analytic gradient = 0.0043034679 Magnitude of difference = 0.0000922707 Angle between gradients (degrees)= 1.2273 Pt 75 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17227 NET REACTION COORDINATE UP TO THIS POINT = 5.86019 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.866029 -1.402742 -0.608530 2 16 0 1.163151 -0.019457 -1.514057 3 7 0 -0.493264 -0.019567 -1.178795 4 6 0 -1.003232 -0.802179 -0.303238 5 6 0 -2.436720 -0.811386 -0.035764 6 13 0 1.257276 2.551581 0.444321 7 8 0 1.740167 1.217241 -0.826088 8 6 0 1.724207 -2.658240 -1.192715 9 6 0 2.263209 -3.763198 -0.550764 10 6 0 2.948916 -3.598942 0.648637 11 6 0 3.091793 -2.336630 1.212272 12 6 0 2.543884 -1.222646 0.587470 13 6 0 -2.939044 -1.694454 0.921870 14 6 0 -4.304215 -1.757375 1.159723 15 6 0 -5.166718 -0.933806 0.446247 16 6 0 -4.667386 -0.035623 -0.494478 17 6 0 -3.306731 0.028820 -0.736559 18 6 0 2.936633 3.236764 1.148730 19 8 0 0.148181 3.617614 -0.326677 20 6 0 -0.307313 0.605669 2.202403 21 7 0 0.313518 1.413311 1.626719 22 6 0 -1.172184 3.403456 -0.721467 23 1 0 -0.399801 -1.514880 0.265330 24 1 0 1.201370 -2.771772 -2.137133 25 1 0 2.157693 -4.747294 -0.991092 26 1 0 3.379092 -4.461554 1.143893 27 1 0 3.626290 -2.214564 2.146417 28 1 0 2.641332 -0.234353 1.017892 29 1 0 -2.255566 -2.318190 1.487455 30 1 0 -4.694184 -2.443131 1.902187 31 1 0 -6.234312 -0.985295 0.628070 32 1 0 -5.344047 0.612068 -1.039021 33 1 0 -2.899077 0.720515 -1.463838 34 1 0 2.758128 3.966803 1.945254 35 1 0 3.529703 3.739847 0.378544 36 1 0 3.561494 2.443619 1.574222 37 1 0 -1.729242 2.779185 -0.005652 38 1 0 -1.226804 2.905672 -1.701461 39 1 0 -1.696159 4.362596 -0.806994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796523 0.000000 3 N 2.793679 1.690004 0.000000 4 C 2.947294 2.602298 1.280293 0.000000 5 C 4.380800 3.971344 2.389668 1.458257 0.000000 6 Al 4.137118 3.233317 3.508519 4.112961 5.018529 7 O 2.632012 1.528290 2.577268 3.446400 4.710236 8 C 1.391999 2.716840 3.446733 3.416878 4.697096 9 C 2.394335 4.019161 4.691198 4.415716 5.573845 10 C 2.752527 4.547407 5.291506 4.934311 6.102782 11 C 2.385364 4.064704 4.892711 4.628233 5.869277 12 C 1.386483 2.787561 3.713672 3.681329 5.036265 13 C 5.051331 5.056417 3.633163 2.458538 1.396138 14 C 6.428405 6.329420 4.797081 3.734855 2.410731 15 C 7.126849 6.689250 5.031675 4.232453 2.774925 16 C 6.675893 5.919035 4.229875 3.748361 2.405847 17 C 5.368725 4.537255 2.848422 2.486852 1.397848 18 C 5.075350 4.564937 5.271173 5.826132 6.831066 19 O 5.313607 3.958323 3.790336 4.567370 5.136378 20 C 4.081479 4.045383 3.443545 2.957123 3.398796 21 N 3.916220 3.555162 3.251915 3.219777 3.908572 22 C 5.687094 4.218806 3.519541 4.229755 4.453552 23 H 2.431088 2.800951 2.080911 1.093316 2.175913 24 H 2.156999 2.822220 3.371176 3.478900 4.636223 25 H 3.378972 4.859532 5.423487 5.101816 6.124757 26 H 3.836231 5.630925 6.334135 5.889820 6.966992 27 H 3.368576 4.927942 5.731123 5.424769 6.594764 28 H 2.147435 2.939722 3.833701 3.917992 5.218215 29 H 4.713677 5.097144 3.936784 2.659551 2.150227 30 H 7.100880 7.200923 5.745767 4.602145 3.393286 31 H 8.204813 7.761701 6.095655 5.316489 3.859096 32 H 7.498665 6.555007 4.893730 4.624299 3.388997 33 H 5.286399 4.129380 2.533161 2.694405 2.144735 34 H 6.012460 5.513715 6.018504 6.476630 7.330891 35 H 5.494392 4.828547 5.722129 6.453086 7.515555 36 H 4.736402 4.621283 5.485204 5.907351 7.011825 37 H 5.547788 4.298095 3.276724 3.666308 3.659731 38 H 5.415029 3.781982 3.060765 3.969026 4.249112 39 H 6.779948 5.279961 4.559446 5.235343 5.283305 6 7 8 9 10 6 Al 0.000000 7 O 1.904622 0.000000 8 C 5.480889 3.892817 0.000000 9 C 6.471362 5.015391 1.386923 0.000000 10 C 6.382188 5.179914 2.403208 1.391308 0.000000 11 C 5.277291 4.314140 2.785263 2.414528 1.389795 12 C 3.990068 2.932091 2.429374 2.797992 2.411343 13 C 5.988820 5.781724 5.210207 5.788937 6.194337 14 C 7.071710 7.023271 6.533559 7.076734 7.500700 15 C 7.308599 7.345127 7.290042 8.012696 8.544438 16 C 6.532732 6.537306 6.943927 7.869634 8.485990 17 C 5.346865 5.185705 5.721775 6.740783 7.362917 18 C 1.945741 3.067558 6.457818 7.234725 6.853986 19 O 1.720743 2.923289 6.528416 7.681142 7.802181 20 C 3.053745 3.706474 5.129035 5.768407 5.540395 21 N 1.893252 2.844299 5.149444 5.944659 5.746707 22 C 2.826134 3.643113 6.734635 7.949339 8.239796 23 H 4.394775 3.638013 2.818612 3.579465 3.962846 24 H 5.916513 4.233364 1.085437 2.151045 3.390965 25 H 7.492979 5.981407 2.143061 1.083267 2.152547 26 H 7.360405 6.230218 3.383832 2.145870 1.083710 27 H 5.587978 4.916354 3.868406 3.395738 2.149111 28 H 3.163230 2.513860 3.406337 3.880258 3.398737 29 H 6.094494 5.815294 4.810150 5.163499 5.424996 30 H 7.905213 7.889403 7.128845 7.494322 7.830981 31 H 8.286564 8.399884 8.333788 9.017442 9.547945 32 H 7.038429 7.113203 7.789657 8.789294 9.452727 33 H 4.926372 4.709145 5.732735 6.898303 7.570950 34 H 2.551120 4.034436 7.403178 8.138057 7.678419 35 H 2.565195 3.319204 6.831119 7.665722 7.366687 36 H 2.568609 3.253111 6.087736 6.687727 6.143655 37 H 3.028791 3.892247 6.549887 7.683723 7.936861 38 H 3.301578 3.524201 6.318576 7.614336 8.078960 39 H 3.683524 4.658536 7.819196 9.042720 9.331756 11 12 13 14 15 11 C 0.000000 12 C 1.389799 0.000000 13 C 6.071879 5.513340 0.000000 14 C 7.418843 6.892740 1.387165 0.000000 15 C 8.411760 7.717301 2.401527 1.389684 0.000000 16 C 8.271185 7.387967 2.782972 2.415099 1.393208 17 C 7.094675 6.127717 2.419763 2.789507 2.405250 18 C 5.575915 4.511719 7.674109 8.796103 9.140647 19 O 6.818081 5.477515 6.269600 7.136086 7.039956 20 C 4.603412 3.752342 3.722410 4.758822 5.391464 21 N 4.685363 3.605945 4.553479 5.620925 6.077455 22 C 7.407390 6.076454 5.640127 6.323185 6.010965 23 H 3.709879 2.975643 2.628887 4.012878 4.805608 24 H 3.870602 3.409632 5.259386 6.496902 7.113685 25 H 3.396860 3.881255 6.241473 7.437868 8.381863 26 H 2.145348 3.390826 6.901085 8.145308 9.271600 27 H 1.083150 2.141453 6.698778 8.004717 9.046983 28 H 2.158764 1.082350 5.769029 7.111985 7.860130 29 H 5.354467 5.004489 1.084470 2.149159 3.387541 30 H 7.817209 7.457056 2.145240 1.083324 2.149677 31 H 9.441590 8.781497 3.383492 2.145701 1.084190 32 H 9.215560 8.260212 3.866417 3.395583 2.151091 33 H 7.238662 6.132663 3.394889 3.872650 3.395202 34 H 6.354672 5.368414 8.096599 9.124690 9.437488 35 H 6.149019 5.063776 8.465902 9.602081 9.872960 36 H 4.816887 3.930739 7.733447 8.926900 9.426612 37 H 7.134233 5.884390 4.726241 5.344994 5.080035 38 H 7.390659 6.041547 5.565499 6.277008 5.905689 39 H 8.478299 7.149645 6.420404 6.937144 6.455019 16 17 18 19 20 16 C 0.000000 17 C 1.383524 0.000000 18 C 8.439772 7.268068 0.000000 19 O 6.046816 4.998386 3.177630 0.000000 20 C 5.166688 4.238722 4.307676 3.959233 0.000000 21 N 5.604311 4.539615 3.230199 2.949923 1.170097 22 C 4.908689 3.993080 4.517499 1.394664 4.138192 23 H 4.580152 3.440499 5.872845 5.195502 2.873593 24 H 6.680354 5.488889 7.064740 6.723928 5.702176 25 H 8.308320 7.261954 8.302456 8.628515 6.702901 26 H 9.328394 8.270416 7.711024 8.824642 6.355058 27 H 8.972579 7.836524 5.584621 7.226876 4.840463 28 H 7.466199 6.206997 3.486112 4.781351 3.286823 29 H 3.867176 3.399948 7.611254 6.656038 3.585498 30 H 3.397178 3.872796 9.542445 8.071490 5.350696 31 H 2.148778 3.385464 10.109554 7.926823 6.335535 32 H 1.083466 2.140635 8.957954 6.301215 5.989621 33 H 2.153676 1.083309 6.871137 4.355697 4.491297 34 H 8.781229 7.712481 1.095113 3.477848 4.556344 35 H 9.066896 7.858244 1.094536 3.456438 5.279414 36 H 8.839720 7.638291 1.095708 4.079508 4.329011 37 H 4.098144 3.253799 4.828288 2.081043 3.409041 38 H 4.684616 3.678778 5.056423 2.070622 4.623378 39 H 5.316971 4.623907 5.153165 2.046288 5.009976 21 22 23 24 25 21 N 0.000000 22 C 3.417890 0.000000 23 H 3.307039 5.075467 0.000000 24 H 5.698226 6.765450 3.148866 0.000000 25 H 6.943124 8.808831 4.309045 2.476015 0.000000 26 H 6.644162 9.276425 4.871836 4.285203 2.476211 27 H 4.940245 7.925419 4.498606 4.953738 4.291323 28 H 2.916193 5.549949 3.384462 4.297228 4.963523 29 H 4.532515 6.228185 2.362787 5.029293 5.614321 30 H 6.326539 7.312361 4.688569 7.154136 7.786427 31 H 7.044479 6.834290 5.869715 8.131864 9.338097 32 H 6.305252 5.029625 5.538123 7.449746 9.219608 33 H 4.511350 3.275888 3.772717 5.427989 7.462664 34 H 3.549353 4.782899 6.545495 8.031051 9.215104 35 H 4.161076 4.840550 6.562466 7.358733 8.705738 36 H 3.407879 5.347821 5.751067 6.822364 7.762778 37 H 2.950105 1.101099 4.503314 6.629090 8.528027 38 H 3.959358 1.100527 4.908510 6.190251 8.398055 39 H 4.319728 1.096273 6.113521 7.814356 9.893238 26 27 28 29 30 26 H 0.000000 27 H 2.472877 0.000000 28 H 4.292946 2.482931 0.000000 29 H 6.038328 5.919561 5.342516 0.000000 30 H 8.356244 8.327194 7.711709 2.476786 0.000000 31 H 10.235623 10.052260 8.915880 4.283173 2.473996 32 H 10.324723 9.929945 8.289367 4.950577 4.290369 33 H 8.548070 8.014302 6.145477 4.284620 4.955925 34 H 8.489109 6.245276 4.303877 8.052817 9.829855 35 H 8.238411 6.212062 4.122164 8.449783 10.401106 36 H 6.920973 4.693642 2.885782 7.518015 9.599172 37 H 8.935593 7.632212 5.406568 5.337567 6.301056 38 H 9.142556 8.035888 5.676012 6.206148 7.322478 39 H 10.364832 8.961592 6.578448 7.085925 7.914906 31 32 33 34 35 31 H 0.000000 32 H 2.474537 0.000000 33 H 4.290647 2.483970 0.000000 34 H 10.349987 9.263120 7.359637 0.000000 35 H 10.850124 9.515037 7.337571 1.761084 0.000000 36 H 10.421635 9.460037 7.344241 1.761577 1.763764 37 H 5.904961 4.339477 2.780816 5.035173 5.359756 38 H 6.755847 4.759321 2.761860 5.504927 5.258006 39 H 7.159202 5.237116 3.891427 5.250924 5.394715 36 37 38 39 36 H 0.000000 37 H 5.531772 0.000000 38 H 5.819914 1.773192 0.000000 39 H 6.082400 1.774946 1.772849 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2784979 0.2148540 0.1458826 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2040.9671560347 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2040.9363551792 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46562777 A.U. after 10 cycles Convg = 0.5336D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13707765D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064711 0.000023107 0.000038124 2 16 0.000487838 -0.000098981 -0.000699879 3 7 0.000098344 0.000250043 -0.000656109 4 6 -0.000009584 0.000245265 -0.000580859 5 6 -0.000007849 0.000143407 -0.000596930 6 13 -0.000733302 -0.000952538 0.000046563 7 8 0.000030491 0.000029465 -0.000385102 8 6 0.000305028 0.000033854 -0.000068012 9 6 0.000316039 0.000081349 0.000013693 10 6 -0.000048668 0.000126296 0.000210780 11 6 -0.000449222 0.000106555 0.000346812 12 6 -0.000449859 0.000059904 0.000260154 13 6 0.000264871 0.000132910 -0.000465749 14 6 0.000359000 0.000184637 0.000015388 15 6 0.000159088 0.000253080 0.000341282 16 6 -0.000131667 0.000131007 0.000065295 17 6 -0.000224259 0.000070410 -0.000431825 18 6 -0.000199806 -0.000238201 -0.000458512 19 8 -0.000383731 -0.000478466 0.000084833 20 6 0.001340182 0.000896304 0.002357835 21 7 -0.000211158 -0.001083304 0.000638840 22 6 -0.000328032 -0.000001476 0.000065676 23 1 -0.000009640 0.000000688 -0.000072756 24 1 0.000051330 0.000001166 -0.000016118 25 1 0.000051020 0.000010322 -0.000005326 26 1 -0.000001949 0.000013861 0.000021836 27 1 -0.000062745 0.000010793 0.000038711 28 1 -0.000070286 0.000005575 0.000032255 29 1 0.000033776 0.000009328 -0.000056462 30 1 0.000049424 0.000019012 0.000011726 31 1 0.000026228 0.000030902 0.000061296 32 1 -0.000022736 0.000009015 0.000022803 33 1 -0.000039854 -0.000000207 -0.000046921 34 1 0.000006459 -0.000016740 -0.000038551 35 1 -0.000054197 -0.000023422 -0.000056636 36 1 0.000003750 -0.000008756 -0.000058291 37 1 -0.000030280 -0.000017728 -0.000018686 38 1 -0.000034117 0.000040409 -0.000005475 39 1 -0.000015218 0.000001155 0.000044295 ------------------------------------------------------------------- Cartesian Forces: Max 0.002357835 RMS 0.000370894 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.866040 -1.402740 -0.608572 2 16 0 1.163169 -0.019468 -1.514114 3 7 0 -0.493224 -0.019515 -1.178816 4 6 0 -1.003211 -0.802159 -0.303285 5 6 0 -2.436691 -0.811276 -0.035723 6 13 0 1.257235 2.551508 0.444331 7 8 0 1.740175 1.217214 -0.826094 8 6 0 1.724297 -2.658240 -1.192758 9 6 0 2.263272 -3.763180 -0.550752 10 6 0 2.948877 -3.598899 0.648699 11 6 0 3.091669 -2.336581 1.212338 12 6 0 2.543774 -1.222619 0.587490 13 6 0 -2.938992 -1.694335 0.921922 14 6 0 -4.304153 -1.757311 1.159743 15 6 0 -5.166668 -0.933800 0.446221 16 6 0 -4.667359 -0.035596 -0.494480 17 6 0 -3.306707 0.028910 -0.736517 18 6 0 2.936583 3.236712 1.148701 19 8 0 0.148033 3.617490 -0.326572 20 6 0 -0.307185 0.605673 2.202049 21 7 0 0.313622 1.413245 1.626930 22 6 0 -1.172311 3.403407 -0.721449 23 1 0 -0.399870 -1.515292 0.264803 24 1 0 1.201573 -2.771785 -2.137232 25 1 0 2.157852 -4.747278 -0.991087 26 1 0 3.379031 -4.461491 1.144007 27 1 0 3.626024 -2.214503 2.146558 28 1 0 2.640978 -0.234329 1.017984 29 1 0 -2.255481 -2.318050 1.487482 30 1 0 -4.694087 -2.443064 1.902220 31 1 0 -6.234248 -0.985313 0.628055 32 1 0 -5.344039 0.612064 -1.039031 33 1 0 -2.899095 0.720579 -1.463840 34 1 0 2.758095 3.966723 1.945242 35 1 0 3.529585 3.739813 0.378491 36 1 0 3.561468 2.443551 1.574108 37 1 0 -1.729438 2.779075 -0.005746 38 1 0 -1.226892 2.905749 -1.701494 39 1 0 -1.696257 4.362562 -0.806882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796518 0.000000 3 N 2.793675 1.689989 0.000000 4 C 2.947286 2.602289 1.280301 0.000000 5 C 4.380808 3.971346 2.389688 1.458266 0.000000 6 Al 4.137067 3.233307 3.508401 4.112861 5.018352 7 O 2.631980 1.528296 2.577205 3.446355 4.710167 8 C 1.391993 2.716846 3.446805 3.416943 4.697215 9 C 2.394329 4.019163 4.691243 4.415744 5.573926 10 C 2.752522 4.547399 5.291489 4.934270 6.102755 11 C 2.385359 4.064685 4.892634 4.628132 5.869154 12 C 1.386482 2.787540 3.713577 3.681218 5.036132 13 C 5.051314 5.056400 3.633167 2.458529 1.396132 14 C 6.428370 6.329393 4.797079 3.734834 2.410712 15 C 7.126814 6.689227 5.031674 4.232431 2.774898 16 C 6.675882 5.919035 4.229891 3.748354 2.405830 17 C 5.368734 4.537266 2.848448 2.486857 1.397839 18 C 5.075292 4.564898 5.271046 5.826038 6.830896 19 O 5.313547 3.958310 3.790163 4.567187 5.136084 20 C 4.081203 4.045072 3.443214 2.956880 3.398553 21 N 3.916280 3.555356 3.252079 3.219906 3.908597 22 C 5.687123 4.218869 3.519480 4.229686 4.453362 23 H 2.431008 2.800915 2.080889 1.093299 2.175912 24 H 2.156989 2.822233 3.371333 3.479060 4.636475 25 H 3.378965 4.859541 5.423577 5.101897 6.124921 26 H 3.836226 5.630916 6.334115 5.889771 6.966954 27 H 3.368567 4.927916 5.730994 5.424598 6.594537 28 H 2.147417 2.939661 3.833445 3.917690 5.217844 29 H 4.713616 5.097080 3.936745 2.659503 2.150200 30 H 7.100818 7.200875 5.745748 4.602108 3.393257 31 H 8.204764 7.761669 6.095646 5.316454 3.859057 32 H 7.498665 6.555021 4.893755 4.624299 3.388982 33 H 5.286443 4.129429 2.533218 2.694438 2.144741 34 H 6.012392 5.513678 6.018381 6.476537 7.330709 35 H 5.494318 4.828465 5.721953 6.452950 7.515346 36 H 4.736299 4.621192 5.485054 5.907244 7.011660 37 H 5.547832 4.298161 3.276649 3.666220 3.659470 38 H 5.415145 3.782116 3.060822 3.969081 4.249080 39 H 6.779970 5.280026 4.559410 5.235290 5.283136 6 7 8 9 10 6 Al 0.000000 7 O 1.904614 0.000000 8 C 5.480847 3.892793 0.000000 9 C 6.471289 5.015353 1.386925 0.000000 10 C 6.382078 5.179856 2.403206 1.391303 0.000000 11 C 5.277158 4.314070 2.785257 2.414521 1.389793 12 C 3.989951 2.932026 2.429369 2.797987 2.411340 13 C 5.988623 5.781634 5.210303 5.788994 6.194273 14 C 7.071546 7.023194 6.533616 7.076749 7.500603 15 C 7.308482 7.345076 7.290086 8.012700 8.544345 16 C 6.532632 6.537277 6.943999 7.869670 8.485932 17 C 5.346725 5.185663 5.721882 6.740855 7.362890 18 C 1.945726 3.067504 6.457750 7.234638 6.853884 19 O 1.720738 2.923314 6.528375 7.681067 7.802061 20 C 3.053400 3.706119 5.128817 5.768192 5.540150 21 N 1.893301 2.844436 5.149528 5.944646 5.746572 22 C 2.826211 3.643209 6.734689 7.949361 8.239768 23 H 4.395121 3.638192 2.818315 3.579170 3.962688 24 H 5.916504 4.233354 1.085432 2.151044 3.390958 25 H 7.492917 5.981374 2.143063 1.083262 2.152532 26 H 7.360279 6.230155 3.383833 2.145870 1.083710 27 H 5.587808 4.916276 3.868398 3.395729 2.149107 28 H 3.163022 2.513771 3.406322 3.880256 3.398750 29 H 6.094254 5.815153 4.810203 5.163519 5.424894 30 H 7.905025 7.889301 7.128874 7.494306 7.830848 31 H 8.286445 8.399827 8.333815 9.017426 9.547829 32 H 7.038369 7.113202 7.789730 8.789333 9.452677 33 H 4.926307 4.709161 5.732857 6.898396 7.570963 34 H 2.551107 4.034386 7.403102 8.137950 7.678284 35 H 2.565147 3.319114 6.831030 7.665634 7.366608 36 H 2.568568 3.252996 6.087612 6.687589 6.143521 37 H 3.028956 3.892377 6.549937 7.683741 7.936843 38 H 3.301657 3.524339 6.318727 7.614465 8.079041 39 H 3.683554 4.658610 7.819255 9.042741 9.331711 11 12 13 14 15 11 C 0.000000 12 C 1.389797 0.000000 13 C 6.071713 5.513174 0.000000 14 C 7.418658 6.892566 1.387151 0.000000 15 C 8.411591 7.717143 2.401509 1.389682 0.000000 16 C 8.271050 7.387836 2.782959 2.415093 1.393198 17 C 7.094561 6.127597 2.419754 2.789496 2.405232 18 C 5.575814 4.511639 7.673919 8.795945 9.140532 19 O 6.817933 5.477384 6.269286 7.135796 7.039709 20 C 4.603107 3.751988 3.722254 4.758766 5.391428 21 N 4.685150 3.605800 4.553416 5.620902 6.077523 22 C 7.407329 6.076407 5.639929 6.323000 6.010800 23 H 3.709876 2.975706 2.628879 4.012844 4.805560 24 H 3.870592 3.409623 5.259620 6.497093 7.113854 25 H 3.396845 3.881245 6.241625 7.437975 8.381948 26 H 2.145341 3.390820 6.901006 8.145191 9.271487 27 H 1.083146 2.141447 6.698489 8.004407 9.046700 28 H 2.158787 1.082354 5.768615 7.111569 7.859741 29 H 5.354256 5.004279 1.084466 2.149162 3.387533 30 H 7.816986 7.456852 2.145213 1.083318 2.149684 31 H 9.441400 8.781322 3.383456 2.145679 1.084178 32 H 9.215440 8.260099 3.866402 3.395572 2.151077 33 H 7.238605 6.132601 3.394887 3.872636 3.395172 34 H 6.354531 5.368304 8.096392 9.124523 9.437376 35 H 6.148954 5.063717 8.465682 9.601884 9.872795 36 H 4.816768 3.930638 7.733268 8.926754 9.426505 37 H 7.134195 5.884371 4.725990 5.344747 5.079790 38 H 7.390698 6.041589 5.565462 6.276969 5.905646 39 H 8.478207 7.149572 6.420214 6.936972 6.454880 16 17 18 19 20 16 C 0.000000 17 C 1.383517 0.000000 18 C 8.439667 7.267923 0.000000 19 O 6.046588 4.998118 3.177646 0.000000 20 C 5.166586 4.238509 4.307428 3.958812 0.000000 21 N 5.604435 4.539719 3.230117 2.949964 1.169759 22 C 4.908525 3.992881 4.517550 1.394657 4.137946 23 H 4.580117 3.440480 5.873222 5.195708 2.874023 24 H 6.680549 5.489124 7.064677 6.723933 5.702011 25 H 8.308434 7.262106 8.302362 8.628459 6.702731 26 H 9.328321 8.270378 7.710909 8.824505 6.354824 27 H 8.972342 7.836312 5.584514 7.226683 4.840104 28 H 7.465845 6.206652 3.486057 4.781121 3.286225 29 H 3.867160 3.399923 7.611024 6.655698 3.585335 30 H 3.397174 3.872779 9.542262 8.071181 5.350664 31 H 2.148764 3.385439 10.109436 7.926576 6.335516 32 H 1.083464 2.140632 8.957882 6.301035 5.989536 33 H 2.153652 1.083305 6.871058 4.355509 4.491096 34 H 8.781126 7.712329 1.095103 3.477863 4.556155 35 H 9.066735 7.858048 1.094525 3.456439 5.279109 36 H 8.839617 7.638148 1.095700 4.079493 4.328808 37 H 4.097879 3.253491 4.828450 2.081050 3.408935 38 H 4.684571 3.678724 5.056448 2.070604 4.623187 39 H 5.316844 4.623747 5.153159 2.046273 5.009731 21 22 23 24 25 21 N 0.000000 22 C 3.418132 0.000000 23 H 3.307687 5.075723 0.000000 24 H 5.698408 6.765558 3.148518 0.000000 25 H 6.943144 8.808879 4.308704 2.476022 0.000000 26 H 6.643980 9.276382 4.871671 4.285202 2.476202 27 H 4.939897 7.925301 4.498636 4.953724 4.291305 28 H 2.915802 5.549768 3.384510 4.297204 4.963516 29 H 4.532362 6.227978 2.362765 5.029479 5.614442 30 H 6.326457 7.312166 4.688518 7.154302 7.786507 31 H 7.044532 6.834122 5.869650 8.132018 9.338165 32 H 6.305424 5.029490 5.538090 7.449935 9.219718 33 H 4.511563 3.275744 3.772724 5.428217 7.462818 34 H 3.549228 4.782955 6.545923 8.030993 9.214995 35 H 4.161002 4.840544 6.562749 7.358628 8.705636 36 H 3.407760 5.347857 5.751428 6.822234 7.762628 37 H 2.950461 1.101096 4.503614 6.629186 8.528066 38 H 3.959692 1.100514 4.908757 6.190453 8.398214 39 H 4.319899 1.096265 6.113779 7.814484 9.893294 26 27 28 29 30 26 H 0.000000 27 H 2.472867 0.000000 28 H 4.292960 2.482959 0.000000 29 H 6.038215 5.919224 5.342063 0.000000 30 H 8.356086 8.326836 7.711263 2.476779 0.000000 31 H 10.235484 10.051951 8.915473 4.283151 2.473991 32 H 10.324658 9.929728 8.289041 4.950559 4.290361 33 H 8.548074 8.014166 6.145218 4.284601 4.955905 34 H 8.488953 6.245109 4.303761 8.052569 9.829661 35 H 8.238329 6.212024 4.122181 8.449530 10.400889 36 H 6.920829 4.693542 2.885761 7.517796 9.599003 37 H 8.935557 7.632117 5.406401 5.337334 6.300810 38 H 9.142627 8.035875 5.675920 6.206098 7.322431 39 H 10.364768 8.961432 6.578233 7.085719 7.914718 31 32 33 34 35 31 H 0.000000 32 H 2.474521 0.000000 33 H 4.290609 2.483947 0.000000 34 H 10.349873 9.263056 7.359558 0.000000 35 H 10.849955 9.514904 7.337431 1.761077 0.000000 36 H 10.421525 9.459964 7.344157 1.761591 1.763749 37 H 5.904712 4.339234 2.780565 5.035357 5.359849 38 H 6.755795 4.759280 2.761831 5.504950 5.257954 39 H 7.159062 5.237026 3.891331 5.250917 5.394660 36 37 38 39 36 H 0.000000 37 H 5.531926 0.000000 38 H 5.819931 1.773178 0.000000 39 H 6.082384 1.774923 1.772833 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2785064 0.2148576 0.1458868 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2040.9900198105 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2040.9592180330 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46562814 A.U. after 7 cycles Convg = 0.7842D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13693276D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065337 0.000024465 0.000037242 2 16 0.000489120 -0.000101013 -0.000701816 3 7 0.000096102 0.000259846 -0.000633106 4 6 -0.000024293 0.000226630 -0.000624446 5 6 0.000005371 0.000147031 -0.000596433 6 13 -0.000738513 -0.000952561 0.000054930 7 8 0.000026853 0.000031297 -0.000382890 8 6 0.000309467 0.000031560 -0.000070695 9 6 0.000318480 0.000081949 0.000010886 10 6 -0.000046390 0.000126026 0.000212258 11 6 -0.000452679 0.000110709 0.000350704 12 6 -0.000460278 0.000061315 0.000265375 13 6 0.000273598 0.000127934 -0.000472182 14 6 0.000356305 0.000184371 0.000018328 15 6 0.000159020 0.000254455 0.000351190 16 6 -0.000137065 0.000133812 0.000065743 17 6 -0.000222455 0.000070808 -0.000439606 18 6 -0.000204391 -0.000239756 -0.000464916 19 8 -0.000378960 -0.000479777 0.000086877 20 6 0.000951179 0.000385770 0.002726719 21 7 0.000179268 -0.000572169 0.000255867 22 6 -0.000327933 -0.000001172 0.000069723 23 1 -0.000002310 0.000009813 -0.000048830 24 1 0.000048599 0.000000287 -0.000018354 25 1 0.000048358 0.000007585 -0.000006736 26 1 -0.000002042 0.000013251 0.000021043 27 1 -0.000059918 0.000011118 0.000039623 28 1 -0.000060682 0.000001523 0.000030711 29 1 0.000033206 0.000008340 -0.000052335 30 1 0.000045295 0.000016961 0.000013240 31 1 0.000017441 0.000029315 0.000059646 32 1 -0.000023119 0.000009692 0.000020893 33 1 -0.000036004 0.000002312 -0.000046118 34 1 0.000007104 -0.000014186 -0.000033632 35 1 -0.000048541 -0.000019072 -0.000060136 36 1 0.000006702 -0.000010658 -0.000054407 37 1 -0.000028638 -0.000020678 -0.000015622 38 1 -0.000034392 0.000036511 -0.000011878 39 1 -0.000017529 0.000006354 0.000043139 ------------------------------------------------------------------- Cartesian Forces: Max 0.002726719 RMS 0.000361618 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000713 Magnitude of corrector gradient = 0.0038942797 Magnitude of analytic gradient = 0.0039114943 Magnitude of difference = 0.0001699220 Angle between gradients (degrees)= 2.4819 Pt 76 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.866049 -1.402741 -0.608607 2 16 0 1.163183 -0.019475 -1.514152 3 7 0 -0.493196 -0.019475 -1.178806 4 6 0 -1.003196 -0.802167 -0.303327 5 6 0 -2.436660 -0.811200 -0.035677 6 13 0 1.257215 2.551468 0.444332 7 8 0 1.740184 1.217191 -0.826100 8 6 0 1.724364 -2.658243 -1.192795 9 6 0 2.263315 -3.763171 -0.550745 10 6 0 2.948844 -3.598870 0.648745 11 6 0 3.091577 -2.336548 1.212387 12 6 0 2.543694 -1.222601 0.587504 13 6 0 -2.938958 -1.694250 0.921980 14 6 0 -4.304121 -1.757262 1.159761 15 6 0 -5.166640 -0.933800 0.446189 16 6 0 -4.667331 -0.035571 -0.494486 17 6 0 -3.306674 0.028981 -0.736473 18 6 0 2.936558 3.236686 1.148698 19 8 0 0.147923 3.617404 -0.326492 20 6 0 -0.307154 0.605587 2.201907 21 7 0 0.313718 1.413232 1.626927 22 6 0 -1.172400 3.403358 -0.721433 23 1 0 -0.399905 -1.515498 0.264584 24 1 0 1.201655 -2.771806 -2.137276 25 1 0 2.157887 -4.747278 -0.991060 26 1 0 3.378980 -4.461460 1.144072 27 1 0 3.625926 -2.214459 2.146606 28 1 0 2.640869 -0.234306 1.017983 29 1 0 -2.255470 -2.317923 1.487617 30 1 0 -4.694088 -2.443033 1.902208 31 1 0 -6.234235 -0.985417 0.627892 32 1 0 -5.343999 0.612046 -1.039097 33 1 0 -2.899023 0.720666 -1.463751 34 1 0 2.758034 3.966645 1.945288 35 1 0 3.529635 3.739844 0.378592 36 1 0 3.561416 2.443512 1.574131 37 1 0 -1.729562 2.779009 -0.005775 38 1 0 -1.226919 2.905718 -1.701490 39 1 0 -1.696327 4.362518 -0.806880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796513 0.000000 3 N 2.793669 1.689984 0.000000 4 C 2.947279 2.602288 1.280301 0.000000 5 C 4.380808 3.971346 2.389692 1.458265 0.000000 6 Al 4.137043 3.233304 3.508314 4.112824 5.018233 7 O 2.631955 1.528296 2.577156 3.446336 4.710114 8 C 1.391991 2.716854 3.446863 3.416981 4.697299 9 C 2.394327 4.019167 4.691276 4.415751 5.573975 10 C 2.752519 4.547393 5.291469 4.934228 6.102720 11 C 2.385358 4.064671 4.892568 4.628053 5.869051 12 C 1.386482 2.787522 3.713497 3.681137 5.036024 13 C 5.051313 5.056399 3.633169 2.458528 1.396132 14 C 6.428360 6.329386 4.797077 3.734828 2.410709 15 C 7.126796 6.689215 5.031668 4.232419 2.774890 16 C 6.675869 5.919026 4.229889 3.748346 2.405826 17 C 5.368728 4.537263 2.848450 2.486852 1.397835 18 C 5.075272 4.564889 5.270965 5.826008 6.830784 19 O 5.313511 3.958305 3.790035 4.567080 5.135872 20 C 4.081076 4.044958 3.443041 2.956762 3.398362 21 N 3.916254 3.555365 3.252061 3.219959 3.908572 22 C 5.687134 4.218902 3.519417 4.229643 4.453214 23 H 2.430992 2.800934 2.080904 1.093309 2.175906 24 H 2.156986 2.822249 3.371425 3.479111 4.636597 25 H 3.378959 4.859545 5.423615 5.101894 6.124976 26 H 3.836223 5.630910 6.334093 5.889725 6.966913 27 H 3.368568 4.927902 5.730924 5.424529 6.594426 28 H 2.147412 2.939629 3.833327 3.917593 5.217692 29 H 4.713664 5.097123 3.936785 2.659545 2.150225 30 H 7.100831 7.200887 5.745762 4.602120 3.393266 31 H 8.204736 7.761649 6.095632 5.316438 3.859047 32 H 7.498632 6.554992 4.893734 4.624276 3.388968 33 H 5.286402 4.129390 2.533181 2.694395 2.144712 34 H 6.012347 5.513659 6.018273 6.476472 7.330544 35 H 5.494384 4.828567 5.721987 6.453017 7.515338 36 H 4.736272 4.621182 5.484966 5.907196 7.011531 37 H 5.547869 4.298219 3.276601 3.666192 3.659301 38 H 5.415133 3.782121 3.060769 3.969046 4.248987 39 H 6.779974 5.280047 4.559355 5.235262 5.283012 6 7 8 9 10 6 Al 0.000000 7 O 1.904613 0.000000 8 C 5.480831 3.892777 0.000000 9 C 6.471251 5.015326 1.386925 0.000000 10 C 6.382010 5.179814 2.403206 1.391301 0.000000 11 C 5.277072 4.314018 2.785258 2.414520 1.389792 12 C 3.989878 2.931977 2.429369 2.797984 2.411338 13 C 5.988500 5.781578 5.210386 5.789040 6.194226 14 C 7.071454 7.023151 6.533676 7.076773 7.500544 15 C 7.308421 7.345047 7.290124 8.012706 8.544279 16 C 6.532564 6.537249 6.944048 7.869690 8.485882 17 C 5.346618 5.185620 5.721953 6.740896 7.362855 18 C 1.945726 3.067490 6.457724 7.234595 6.853826 19 O 1.720732 2.923342 6.528354 7.681020 7.801978 20 C 3.053321 3.706006 5.128709 5.768054 5.539973 21 N 1.893224 2.844394 5.149531 5.944605 5.746468 22 C 2.826262 3.643272 6.734719 7.949365 8.239735 23 H 4.395289 3.638291 2.818216 3.579041 3.962592 24 H 5.916505 4.233355 1.085433 2.151048 3.390961 25 H 7.492880 5.981352 2.143059 1.083263 2.152536 26 H 7.360210 6.230113 3.383828 2.145861 1.083710 27 H 5.587718 4.916221 3.868396 3.395721 2.149098 28 H 3.162928 2.513706 3.406317 3.880251 3.398747 29 H 6.094125 5.815115 4.810353 5.163630 5.424888 30 H 7.904964 7.889282 7.128947 7.494345 7.830807 31 H 8.286439 8.399818 8.333819 9.017397 9.547749 32 H 7.038320 7.113173 7.789748 8.789325 9.452612 33 H 4.926147 4.709074 5.732901 6.898413 7.570903 34 H 2.551089 4.034366 7.403053 8.137874 7.678181 35 H 2.565239 3.319216 6.831090 7.665669 7.366616 36 H 2.568549 3.252977 6.087574 6.687532 6.143450 37 H 3.029060 3.892473 6.549987 7.683761 7.936827 38 H 3.301661 3.524363 6.318743 7.614462 8.079002 39 H 3.683591 4.658654 7.819281 9.042743 9.331675 11 12 13 14 15 11 C 0.000000 12 C 1.389796 0.000000 13 C 6.071592 5.513057 0.000000 14 C 7.418537 6.892453 1.387149 0.000000 15 C 8.411475 7.717035 2.401506 1.389681 0.000000 16 C 8.270946 7.387734 2.782960 2.415093 1.393196 17 C 7.094462 6.127493 2.419753 2.789493 2.405226 18 C 5.575753 4.511599 7.673800 8.795856 9.140476 19 O 6.817829 5.477295 6.269065 7.135593 7.039537 20 C 4.602899 3.751787 3.722076 4.758663 5.391370 21 N 4.684996 3.605664 4.553383 5.620918 6.077584 22 C 7.407272 6.076362 5.639781 6.322861 6.010676 23 H 3.709838 2.975708 2.628861 4.012817 4.805530 24 H 3.870593 3.409622 5.259738 6.497178 7.113912 25 H 3.396847 3.881244 6.241676 7.437995 8.381945 26 H 2.145348 3.390823 6.900950 8.145119 9.271410 27 H 1.083144 2.141450 6.698360 8.004283 9.046587 28 H 2.158785 1.082351 5.768459 7.111427 7.859609 29 H 5.354157 5.004188 1.084467 2.149140 3.387519 30 H 7.816890 7.456768 2.145229 1.083320 2.149670 31 H 9.441289 8.781225 3.383457 2.145686 1.084176 32 H 9.215331 8.259992 3.866400 3.395577 2.151086 33 H 7.238477 6.132463 3.394867 3.872628 3.395176 34 H 6.354419 5.368221 8.096209 9.124374 9.437273 35 H 6.148956 5.063753 8.465656 9.601882 9.872827 36 H 4.816699 3.930596 7.733126 8.926640 9.426424 37 H 7.134159 5.884350 4.725824 5.344585 5.079639 38 H 7.390632 6.041526 5.565373 6.276888 5.905576 39 H 8.478145 7.149520 6.420088 6.936857 6.454785 16 17 18 19 20 16 C 0.000000 17 C 1.383514 0.000000 18 C 8.439600 7.267818 0.000000 19 O 6.046414 4.997910 3.177675 0.000000 20 C 5.166503 4.238357 4.307389 3.958654 0.000000 21 N 5.604487 4.539719 3.230012 2.949866 1.169775 22 C 4.908388 3.992714 4.517600 1.394650 4.137884 23 H 4.580098 3.440470 5.873405 5.195784 2.874165 24 H 6.680624 5.489234 7.064664 6.723935 5.701911 25 H 8.308451 7.262154 8.302323 8.628413 6.702583 26 H 9.328263 8.270337 7.710850 8.824418 6.354649 27 H 8.972237 7.836205 5.584445 7.226573 4.839921 28 H 7.465711 6.206505 3.486015 4.781011 3.286021 29 H 3.867161 3.399935 7.610893 6.655478 3.585115 30 H 3.397165 3.872778 9.542209 8.071002 5.350616 31 H 2.148750 3.385426 10.109443 7.926459 6.335543 32 H 1.083462 2.140617 8.957836 6.300888 5.989487 33 H 2.153667 1.083301 6.870899 4.355264 4.490888 34 H 8.781018 7.712180 1.095111 3.477878 4.556088 35 H 9.066767 7.858052 1.094519 3.456604 5.279109 36 H 8.839531 7.638031 1.095703 4.079501 4.328731 37 H 4.097705 3.253284 4.828556 2.081037 3.408939 38 H 4.684493 3.678621 5.056447 2.070581 4.623103 39 H 5.316732 4.623605 5.153194 2.046271 5.009704 21 22 23 24 25 21 N 0.000000 22 C 3.418179 0.000000 23 H 3.307974 5.075837 0.000000 24 H 5.698438 6.765604 3.148370 0.000000 25 H 6.943104 8.808880 4.308520 2.476021 0.000000 26 H 6.643869 9.276343 4.871567 4.285198 2.476196 27 H 4.939730 7.925242 4.498652 4.953723 4.291300 28 H 2.915618 5.549702 3.384578 4.297197 4.963511 29 H 4.532289 6.227840 2.362798 5.029669 5.614563 30 H 6.326506 7.312049 4.688512 7.154391 7.786534 31 H 7.044663 6.834046 5.869616 8.132023 9.338111 32 H 6.305502 5.029371 5.538059 7.449969 9.219705 33 H 4.511501 3.275529 3.772687 5.428311 7.462854 34 H 3.549078 4.782992 6.546086 8.030963 9.214921 35 H 4.160959 4.840704 6.562995 7.358714 8.705681 36 H 3.407610 5.347891 5.751586 6.822211 7.762574 37 H 2.950603 1.101093 4.503762 6.629244 8.528073 38 H 3.959727 1.100513 4.908824 6.190489 8.398212 39 H 4.319952 1.096261 6.113904 7.814527 9.893294 26 27 28 29 30 26 H 0.000000 27 H 2.472867 0.000000 28 H 4.292964 2.482969 0.000000 29 H 6.038195 5.919104 5.341924 0.000000 30 H 8.356031 8.326741 7.711156 2.476772 0.000000 31 H 10.235390 10.051856 8.915369 4.283138 2.473980 32 H 10.324585 9.929622 8.288909 4.950557 4.290357 33 H 8.548011 8.014025 6.145029 4.284595 4.955899 34 H 8.488845 6.244984 4.303675 8.052358 9.829545 35 H 8.238329 6.211995 4.122207 8.449491 10.400913 36 H 6.920758 4.693462 2.885727 7.517640 9.598923 37 H 8.935533 7.632085 5.406368 5.337182 6.300678 38 H 9.142584 8.035805 5.675832 6.206024 7.322366 39 H 10.364726 8.961367 6.578160 7.085594 7.914623 31 32 33 34 35 31 H 0.000000 32 H 2.474522 0.000000 33 H 4.290610 2.483956 0.000000 34 H 10.349848 9.262982 7.359362 0.000000 35 H 10.850041 9.514954 7.337390 1.761063 0.000000 36 H 10.421502 9.459898 7.343991 1.761566 1.763746 37 H 5.904618 4.339083 2.780307 5.035439 5.360045 38 H 6.755751 4.759207 2.761685 5.504944 5.258071 39 H 7.159022 5.236934 3.891149 5.250950 5.394788 36 37 38 39 36 H 0.000000 37 H 5.532008 0.000000 38 H 5.819921 1.773176 0.000000 39 H 6.082406 1.774930 1.772833 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2785122 0.2148600 0.1458895 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2041.0027738300 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2040.9719713402 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46562815 A.U. after 5 cycles Convg = 0.9541D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13690489D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066133 0.000024589 0.000037593 2 16 0.000488827 -0.000099430 -0.000698967 3 7 0.000095539 0.000259309 -0.000629200 4 6 -0.000023305 0.000219022 -0.000625598 5 6 0.000006341 0.000142329 -0.000595112 6 13 -0.000730434 -0.000941578 0.000044843 7 8 0.000028428 0.000032273 -0.000387389 8 6 0.000305655 0.000031190 -0.000069462 9 6 0.000314099 0.000081450 0.000010698 10 6 -0.000046966 0.000124256 0.000210418 11 6 -0.000448737 0.000109207 0.000347913 12 6 -0.000456490 0.000059630 0.000263680 13 6 0.000270637 0.000126320 -0.000467760 14 6 0.000350840 0.000184837 0.000017316 15 6 0.000156741 0.000252939 0.000344180 16 6 -0.000134734 0.000134904 0.000063440 17 6 -0.000218208 0.000070045 -0.000435994 18 6 -0.000203359 -0.000236309 -0.000453652 19 8 -0.000375050 -0.000473876 0.000085401 20 6 0.000971924 0.000412144 0.002711981 21 7 0.000148606 -0.000611069 0.000285250 22 6 -0.000322962 -0.000005930 0.000067954 23 1 -0.000002756 0.000018567 -0.000048845 24 1 0.000050762 0.000000147 -0.000019294 25 1 0.000050881 0.000007761 -0.000007089 26 1 -0.000001520 0.000014198 0.000022126 27 1 -0.000061911 0.000012234 0.000042680 28 1 -0.000061166 0.000002958 0.000032431 29 1 0.000036175 0.000007991 -0.000057328 30 1 0.000048826 0.000017842 0.000013905 31 1 0.000016943 0.000031012 0.000064431 32 1 -0.000025999 0.000010901 0.000022301 33 1 -0.000038740 0.000003538 -0.000051201 34 1 0.000006071 -0.000015647 -0.000036691 35 1 -0.000048916 -0.000019322 -0.000065048 36 1 0.000006559 -0.000011590 -0.000056678 37 1 -0.000030473 -0.000020928 -0.000014617 38 1 -0.000037340 0.000036192 -0.000012468 39 1 -0.000018655 0.000007895 0.000043854 ------------------------------------------------------------------- Cartesian Forces: Max 0.002711981 RMS 0.000360790 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000058 Magnitude of corrector gradient = 0.0038957689 Magnitude of analytic gradient = 0.0039025433 Magnitude of difference = 0.0000319097 Angle between gradients (degrees)= 0.4582 Pt 76 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.866046 -1.402741 -0.608585 2 16 0 1.163173 -0.019471 -1.514123 3 7 0 -0.493217 -0.019511 -1.178781 4 6 0 -1.003206 -0.802194 -0.303287 5 6 0 -2.436677 -0.811265 -0.035669 6 13 0 1.257242 2.551507 0.444319 7 8 0 1.740182 1.217207 -0.826104 8 6 0 1.724289 -2.658243 -1.192760 9 6 0 2.263251 -3.763183 -0.550744 10 6 0 2.948866 -3.598899 0.648698 11 6 0 3.091676 -2.336578 1.212324 12 6 0 2.543782 -1.222615 0.587474 13 6 0 -2.939002 -1.694309 0.921984 14 6 0 -4.304176 -1.757300 1.159740 15 6 0 -5.166673 -0.933824 0.446157 16 6 0 -4.667333 -0.035591 -0.494499 17 6 0 -3.306672 0.028937 -0.736465 18 6 0 2.936574 3.236716 1.148775 19 8 0 0.148011 3.617484 -0.326547 20 6 0 -0.307163 0.605685 2.202151 21 7 0 0.313616 1.413202 1.626765 22 6 0 -1.172313 3.403372 -0.721460 23 1 0 -0.399894 -1.515447 0.264710 24 1 0 1.201482 -2.771797 -2.137185 25 1 0 2.157734 -4.747291 -0.991033 26 1 0 3.379015 -4.461501 1.143992 27 1 0 3.626145 -2.214500 2.146474 28 1 0 2.641058 -0.234311 1.017911 29 1 0 -2.255546 -2.317980 1.487662 30 1 0 -4.694179 -2.443081 1.902159 31 1 0 -6.234280 -0.985472 0.627789 32 1 0 -5.343977 0.612032 -1.039134 33 1 0 -2.898979 0.720645 -1.463697 34 1 0 2.757962 3.966689 1.945338 35 1 0 3.529772 3.739861 0.378757 36 1 0 3.561359 2.443549 1.574327 37 1 0 -1.729483 2.779171 -0.005685 38 1 0 -1.226818 2.905533 -1.701414 39 1 0 -1.696228 4.362516 -0.807110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796515 0.000000 3 N 2.793667 1.689994 0.000000 4 C 2.947282 2.602302 1.280301 0.000000 5 C 4.380811 3.971358 2.389690 1.458267 0.000000 6 Al 4.137068 3.233306 3.508374 4.112888 5.018333 7 O 2.631974 1.528294 2.577192 3.446374 4.710163 8 C 1.391991 2.716844 3.446801 3.416915 4.697215 9 C 2.394327 4.019160 4.691229 4.415703 5.573908 10 C 2.752520 4.547394 5.291468 4.934238 6.102732 11 C 2.385357 4.064679 4.892611 4.628117 5.869136 12 C 1.386480 2.787534 3.713553 3.681214 5.036119 13 C 5.051351 5.056435 3.633184 2.458549 1.396136 14 C 6.428400 6.329415 4.797082 3.734846 2.410713 15 C 7.126816 6.689222 5.031659 4.232429 2.774897 16 C 6.675864 5.919011 4.229864 3.748343 2.405831 17 C 5.368712 4.537247 2.848424 2.486841 1.397836 18 C 5.075324 4.564946 5.271053 5.826075 6.830878 19 O 5.313554 3.958324 3.790146 4.567208 5.136053 20 C 4.081281 4.045169 3.443281 2.956995 3.398591 21 N 3.916167 3.555204 3.251881 3.219798 3.908459 22 C 5.687098 4.218846 3.519437 4.229686 4.453323 23 H 2.431015 2.800958 2.080913 1.093314 2.175910 24 H 2.156984 2.822228 3.371294 3.478960 4.636406 25 H 3.378958 4.859532 5.423532 5.101796 6.124838 26 H 3.836224 5.630911 6.334093 5.889737 6.966929 27 H 3.368568 4.927915 5.731007 5.424650 6.594591 28 H 2.147408 2.939642 3.833441 3.917744 5.217883 29 H 4.713750 5.097204 3.936837 2.659598 2.150241 30 H 7.100894 7.200933 5.745778 4.602150 3.393275 31 H 8.204756 7.761652 6.095620 5.316449 3.859055 32 H 7.498608 6.554953 4.893693 4.624262 3.388969 33 H 5.286346 4.129333 2.533121 2.694354 2.144699 34 H 6.012389 5.513682 6.018311 6.476492 7.330587 35 H 5.494469 4.828702 5.722171 6.453165 7.515518 36 H 4.736364 4.621286 5.485057 5.907244 7.011586 37 H 5.547947 4.298284 3.276756 3.666363 3.659543 38 H 5.414916 3.781902 3.060588 3.968879 4.248889 39 H 6.779926 5.279948 4.559334 5.235298 5.283123 6 7 8 9 10 6 Al 0.000000 7 O 1.904616 0.000000 8 C 5.480844 3.892788 0.000000 9 C 6.471284 5.015347 1.386924 0.000000 10 C 6.382073 5.179848 2.403204 1.391301 0.000000 11 C 5.277155 4.314060 2.785254 2.414518 1.389792 12 C 3.989948 2.932014 2.429367 2.797985 2.411340 13 C 5.988621 5.781652 5.210335 5.789008 6.194283 14 C 7.071564 7.023213 6.533631 7.076752 7.500617 15 C 7.308503 7.345082 7.290064 8.012669 8.544332 16 C 6.532614 6.537256 6.943969 7.869632 8.485903 17 C 5.346673 5.185629 5.721862 6.740824 7.362854 18 C 1.945746 3.067560 6.457783 7.234661 6.853894 19 O 1.720736 2.923336 6.528378 7.681064 7.802055 20 C 3.053450 3.706198 5.128883 5.768229 5.540168 21 N 1.893238 2.844305 5.149406 5.944542 5.746504 22 C 2.826207 3.643198 6.734656 7.949324 8.239735 23 H 4.395279 3.638296 2.818218 3.579054 3.962627 24 H 5.916489 4.233354 1.085432 2.151046 3.390958 25 H 7.492902 5.981370 2.143056 1.083262 2.152537 26 H 7.360282 6.230150 3.383824 2.145858 1.083710 27 H 5.587831 4.916267 3.868391 3.395716 2.149093 28 H 3.163027 2.513737 3.406314 3.880252 3.398751 29 H 6.094272 5.815230 4.810356 5.163646 5.424990 30 H 7.905101 7.889368 7.128923 7.494347 7.830913 31 H 8.286542 8.399859 8.333749 9.017353 9.547806 32 H 7.038344 7.113152 7.789653 8.789252 9.452617 33 H 4.926129 4.709024 5.732791 6.898320 7.570862 34 H 2.551070 4.034404 7.403098 8.137941 7.678270 35 H 2.565322 3.319353 6.831190 7.665750 7.366662 36 H 2.568566 3.253102 6.087682 6.687640 6.143542 37 H 3.029003 3.892479 6.550050 7.683841 7.936935 38 H 3.301523 3.524160 6.318494 7.614224 8.078799 39 H 3.683586 4.658567 7.819189 9.042687 9.331688 11 12 13 14 15 11 C 0.000000 12 C 1.389798 0.000000 13 C 6.071729 5.513195 0.000000 14 C 7.418689 6.892598 1.387153 0.000000 15 C 8.411603 7.717156 2.401513 1.389682 0.000000 16 C 8.271035 7.387820 2.782966 2.415093 1.393197 17 C 7.094526 6.127561 2.419754 2.789489 2.405225 18 C 5.575815 4.511650 7.673907 8.795952 9.140553 19 O 6.817928 5.477382 6.269260 7.135777 7.039698 20 C 4.603127 3.752033 3.722282 4.758827 5.391516 21 N 4.685107 3.605732 4.553336 5.620871 6.077494 22 C 7.407304 6.076383 5.639897 6.322975 6.010783 23 H 3.709891 2.975762 2.628891 4.012852 4.805558 24 H 3.870589 3.409619 5.259573 6.497013 7.113733 25 H 3.396846 3.881244 6.241559 7.437886 8.381825 26 H 2.145351 3.390827 6.901013 8.145205 9.271476 27 H 1.083142 2.141454 6.698592 8.004540 9.046815 28 H 2.158791 1.082351 5.768697 7.111672 7.859828 29 H 5.354339 5.004370 1.084468 2.149134 3.387519 30 H 7.817081 7.456944 2.145238 1.083321 2.149663 31 H 9.441431 8.781357 3.383468 2.145692 1.084178 32 H 9.215401 8.260057 3.866406 3.395581 2.151092 33 H 7.238484 6.132472 3.394860 3.872623 3.395180 34 H 6.354515 5.368291 8.096268 9.124418 9.437289 35 H 6.148974 5.063784 8.465834 9.602055 9.872995 36 H 4.816769 3.930662 7.733183 8.926682 9.426450 37 H 7.134284 5.884465 4.726047 5.344794 5.079839 38 H 7.390466 6.041361 5.565280 6.276810 5.905522 39 H 8.478207 7.149562 6.420232 6.937005 6.454912 16 17 18 19 20 16 C 0.000000 17 C 1.383514 0.000000 18 C 8.439654 7.267881 0.000000 19 O 6.046544 4.998053 3.177679 0.000000 20 C 5.166647 4.238532 4.307407 3.958841 0.000000 21 N 5.604339 4.539552 3.230107 2.949866 1.169837 22 C 4.908476 3.992809 4.517578 1.394652 4.137999 23 H 4.580110 3.440469 5.873385 5.195841 2.874279 24 H 6.680436 5.489042 7.064723 6.723922 5.702038 25 H 8.308322 7.262017 8.302394 8.628441 6.702723 26 H 9.328293 8.270342 7.710923 8.824504 6.354840 27 H 8.972411 7.836344 5.584502 7.226706 4.840191 28 H 7.465886 6.206660 3.486042 4.781127 3.286339 29 H 3.867167 3.399945 7.611019 6.655687 3.585319 30 H 3.397161 3.872775 9.542331 8.071207 5.350783 31 H 2.148750 3.385425 10.109543 7.926638 6.335701 32 H 1.083461 2.140613 8.957871 6.300988 5.989613 33 H 2.153674 1.083301 6.870903 4.355333 4.491010 34 H 8.781005 7.712181 1.095114 3.477822 4.556016 35 H 9.066926 7.858221 1.094517 3.456695 5.279194 36 H 8.839545 7.638060 1.095703 4.079509 4.328668 37 H 4.097900 3.253513 4.828480 2.081035 3.409043 38 H 4.684442 3.678549 5.056392 2.070577 4.623082 39 H 5.316816 4.623681 5.153229 2.046272 5.009883 21 22 23 24 25 21 N 0.000000 22 C 3.418029 0.000000 23 H 3.307760 5.075819 0.000000 24 H 5.698232 6.765492 3.148320 0.000000 25 H 6.943005 8.808813 4.308500 2.476017 0.000000 26 H 6.643935 9.276353 4.871604 4.285193 2.476194 27 H 4.939956 7.925322 4.498745 4.953717 4.291296 28 H 2.915817 5.549770 3.384673 4.297191 4.963511 29 H 4.532291 6.227959 2.362862 5.029564 5.614492 30 H 6.326513 7.312177 4.688563 7.154241 7.786440 31 H 7.044610 6.834174 5.869647 8.131826 9.337974 32 H 6.305335 5.029441 5.538062 7.449768 9.219562 33 H 4.511248 3.275563 3.772654 5.428123 7.462713 34 H 3.549171 4.782907 6.546020 8.030991 9.214988 35 H 4.161073 4.840796 6.563044 7.358844 8.705777 36 H 3.407668 5.347855 5.751546 6.822330 7.762694 37 H 2.950427 1.101090 4.503850 6.629261 8.528130 38 H 3.959390 1.100511 4.908616 6.190203 8.397949 39 H 4.319916 1.096258 6.113896 7.814361 9.893201 26 27 28 29 30 26 H 0.000000 27 H 2.472865 0.000000 28 H 4.292972 2.482982 0.000000 29 H 6.038300 5.919378 5.342198 0.000000 30 H 8.356153 8.327048 7.711437 2.476769 0.000000 31 H 10.235462 10.052109 8.915608 4.283139 2.473976 32 H 10.324600 9.929777 8.289060 4.950563 4.290356 33 H 8.547976 8.014091 6.145106 4.284597 4.955895 34 H 8.488949 6.245101 4.303742 8.052440 9.829619 35 H 8.238365 6.211966 4.122181 8.449676 10.401101 36 H 6.920849 4.693503 2.885739 7.517716 9.598986 37 H 8.935650 7.632253 5.406520 5.337394 6.300889 38 H 9.142386 8.035685 5.675722 6.205931 7.322295 39 H 10.364756 8.961498 6.578265 7.085749 7.914796 31 32 33 34 35 31 H 0.000000 32 H 2.474528 0.000000 33 H 4.290615 2.483962 0.000000 34 H 10.349891 9.262948 7.359300 0.000000 35 H 10.850230 9.515102 7.337516 1.761056 0.000000 36 H 10.421548 9.459897 7.343974 1.761548 1.763749 37 H 5.904830 4.339248 2.780476 5.035261 5.360083 38 H 6.755722 4.759177 2.761588 5.504845 5.258171 39 H 7.159178 5.236988 3.891136 5.250948 5.394910 36 37 38 39 36 H 0.000000 37 H 5.531916 0.000000 38 H 5.819841 1.773172 0.000000 39 H 6.082425 1.774928 1.772829 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2785074 0.2148580 0.1458872 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2040.9921849420 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2040.9613829832 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46562802 A.U. after 6 cycles Convg = 0.4668D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13696474D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065868 0.000025092 0.000036747 2 16 0.000486227 -0.000101118 -0.000699366 3 7 0.000097019 0.000257666 -0.000629994 4 6 -0.000020379 0.000220677 -0.000619304 5 6 0.000005449 0.000144464 -0.000591865 6 13 -0.000730220 -0.000945966 0.000043269 7 8 0.000029619 0.000031517 -0.000388027 8 6 0.000302943 0.000030905 -0.000067792 9 6 0.000310780 0.000081136 0.000011633 10 6 -0.000046344 0.000123968 0.000210204 11 6 -0.000445752 0.000110622 0.000345219 12 6 -0.000453923 0.000059921 0.000262546 13 6 0.000269343 0.000128586 -0.000465867 14 6 0.000351012 0.000184397 0.000015229 15 6 0.000156702 0.000250270 0.000339352 16 6 -0.000133877 0.000133728 0.000061722 17 6 -0.000216864 0.000071103 -0.000433479 18 6 -0.000208382 -0.000238868 -0.000447307 19 8 -0.000374704 -0.000473834 0.000087420 20 6 0.001040346 0.000502462 0.002639606 21 7 0.000085207 -0.000695408 0.000359001 22 6 -0.000321941 -0.000006480 0.000066323 23 1 -0.000003879 0.000018657 -0.000052802 24 1 0.000052026 0.000000088 -0.000020705 25 1 0.000052422 0.000007516 -0.000007863 26 1 -0.000001432 0.000014560 0.000022751 27 1 -0.000063820 0.000012608 0.000044847 28 1 -0.000062591 0.000002737 0.000033753 29 1 0.000037225 0.000007777 -0.000059918 30 1 0.000050438 0.000018409 0.000014620 31 1 0.000018369 0.000032761 0.000067134 32 1 -0.000026679 0.000011362 0.000023347 33 1 -0.000040328 0.000003024 -0.000053342 34 1 0.000005995 -0.000015568 -0.000037643 35 1 -0.000051595 -0.000020890 -0.000067622 36 1 0.000007014 -0.000012353 -0.000057910 37 1 -0.000031508 -0.000021347 -0.000013557 38 1 -0.000038775 0.000035845 -0.000014413 39 1 -0.000019274 0.000009974 0.000044052 ------------------------------------------------------------------- Cartesian Forces: Max 0.002639606 RMS 0.000360221 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000206 Magnitude of corrector gradient = 0.0038992222 Magnitude of analytic gradient = 0.0038963888 Magnitude of difference = 0.0001516819 Angle between gradients (degrees)= 2.2294 Pt 76 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17223 NET REACTION COORDINATE UP TO THIS POINT = 6.03242 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.865587 -1.402572 -0.608328 2 16 0 1.164450 -0.019734 -1.515956 3 7 0 -0.492632 -0.017951 -1.182578 4 6 0 -1.003351 -0.800612 -0.307625 5 6 0 -2.436638 -0.810234 -0.039845 6 13 0 1.254959 2.548556 0.444480 7 8 0 1.740334 1.217365 -0.828108 8 6 0 1.726470 -2.658026 -1.193262 9 6 0 2.265492 -3.762610 -0.550674 10 6 0 2.948531 -3.598020 0.650198 11 6 0 3.088482 -2.335803 1.214798 12 6 0 2.540551 -1.222196 0.589340 13 6 0 -2.937089 -1.693406 0.918684 14 6 0 -4.301678 -1.756000 1.159867 15 6 0 -5.165559 -0.932034 0.448611 16 6 0 -4.668282 -0.034646 -0.494039 17 6 0 -3.308215 0.029437 -0.739536 18 6 0 2.935152 3.235040 1.145523 19 8 0 0.146011 3.614956 -0.326078 20 6 0 -0.300239 0.608708 2.220602 21 7 0 0.314431 1.409429 1.628805 22 6 0 -1.174619 3.403350 -0.720959 23 1 0 -0.400174 -1.513955 0.260451 24 1 0 1.205887 -2.771779 -2.138900 25 1 0 2.162163 -4.746628 -0.991691 26 1 0 3.378870 -4.460296 1.145898 27 1 0 3.620745 -2.213476 2.150181 28 1 0 2.635754 -0.234099 1.020707 29 1 0 -2.252474 -2.317320 1.482712 30 1 0 -4.689989 -2.441546 1.903380 31 1 0 -6.232682 -0.982711 0.633394 32 1 0 -5.346158 0.612958 -1.037171 33 1 0 -2.902326 0.720855 -1.468068 34 1 0 2.758630 3.965386 1.942177 35 1 0 3.525371 3.738134 0.373110 36 1 0 3.562025 2.442572 1.569311 37 1 0 -1.732038 2.777258 -0.006985 38 1 0 -1.230030 2.908834 -1.702558 39 1 0 -1.697848 4.363211 -0.803147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796559 0.000000 3 N 2.794304 1.690286 0.000000 4 C 2.946792 2.601769 1.280209 0.000000 5 C 4.379859 3.971351 2.390127 1.458118 0.000000 6 Al 4.134329 3.232277 3.505474 4.108838 5.014372 7 O 2.632121 1.528133 2.576391 3.445423 4.709523 8 C 1.392001 2.716723 3.448844 3.418518 4.698528 9 C 2.394374 4.019103 4.693509 4.417900 5.575616 10 C 2.752571 4.547450 5.293162 4.935614 6.103110 11 C 2.385410 4.064861 4.893284 4.627925 5.867575 12 C 1.386550 2.787802 3.713502 3.679881 5.033686 13 C 5.047974 5.054827 3.632880 2.457693 1.396146 14 C 6.425464 6.328761 4.797572 3.734336 2.410843 15 C 7.125695 6.690353 5.033147 4.232391 2.774966 16 C 6.676505 5.921597 4.232070 3.748756 2.405840 17 C 5.369924 4.539822 2.850621 2.487554 1.397949 18 C 5.072219 4.562062 5.267989 5.823223 6.828284 19 O 5.311515 3.957777 3.786750 4.562742 5.131696 20 C 4.091318 4.062280 3.465739 2.978671 3.418657 21 N 3.913847 3.557326 3.254634 3.220341 3.908923 22 C 5.687919 4.221465 3.519020 4.227703 4.450943 23 H 2.429168 2.799352 2.080604 1.093340 2.175450 24 H 2.156985 2.821973 3.373883 3.481351 4.639146 25 H 3.379000 4.859405 5.426303 5.104848 6.127820 26 H 3.836275 5.630960 6.335989 5.891509 6.967716 27 H 3.368608 4.928129 5.731273 5.423953 6.592207 28 H 2.147612 2.940297 3.832491 3.915162 5.214006 29 H 4.708251 5.093749 3.935468 2.658198 2.150210 30 H 7.096739 7.199409 5.745846 4.601359 3.393361 31 H 8.203664 7.763027 6.097269 5.316444 3.859139 32 H 7.500369 6.558777 4.896520 4.624975 3.389018 33 H 5.289715 4.133937 2.536526 2.695848 2.144975 34 H 6.009790 5.511921 6.016791 6.475249 7.329786 35 H 5.490443 4.823286 5.716003 6.447708 7.510241 36 H 4.733407 4.618462 5.483367 5.906250 7.010997 37 H 5.547567 4.299977 3.275873 3.663676 3.656178 38 H 5.419262 3.787462 3.062712 3.969535 4.248762 39 H 6.780876 5.283092 4.559726 5.233826 5.281380 6 7 8 9 10 6 Al 0.000000 7 O 1.904505 0.000000 8 C 5.478414 3.892581 0.000000 9 C 6.468564 5.015268 1.386928 0.000000 10 C 6.378942 5.180064 2.403199 1.391303 0.000000 11 C 5.273724 4.314623 2.785257 2.414535 1.389802 12 C 3.986515 2.932740 2.429404 2.798034 2.411367 13 C 5.982673 5.779460 5.209566 5.788563 6.191942 14 C 7.065211 7.021315 6.533715 7.076734 7.497888 15 C 7.303257 7.344473 7.292109 8.014440 8.543217 16 C 6.529819 6.538310 6.947222 7.872620 8.486622 17 C 5.345129 5.187183 5.725065 6.743997 7.364555 18 C 1.945706 3.064934 6.454382 7.231364 6.851002 19 O 1.720678 2.922729 6.526880 7.679266 7.799632 20 C 3.055529 3.718741 5.141358 5.776795 5.542313 21 N 1.893365 2.847194 5.148020 5.941949 5.742012 22 C 2.826972 3.645129 6.736443 7.950745 8.240123 23 H 4.390596 3.636874 2.818651 3.580524 3.963465 24 H 5.914577 4.232857 1.085439 2.151039 3.390951 25 H 7.490348 5.981130 2.143063 1.083266 2.152551 26 H 7.357104 6.230356 3.383824 2.145863 1.083711 27 H 5.584202 4.916994 3.868399 3.395753 2.149135 28 H 3.159399 2.515282 3.406446 3.880298 3.398686 29 H 6.087426 5.811746 4.807172 5.160963 5.420675 30 H 7.897589 7.886552 7.127902 7.493084 7.826549 31 H 8.280718 8.399125 8.336153 9.019358 9.546454 32 H 7.036802 7.115293 7.793957 8.793151 9.454175 33 H 4.927611 4.712787 5.737430 6.902855 7.574447 34 H 2.551771 4.032744 7.400400 8.135073 7.675310 35 H 2.564169 3.314145 6.826451 7.661712 7.364012 36 H 2.568858 3.250740 6.084174 6.684281 6.140838 37 H 3.029567 3.894211 6.550637 7.684121 7.936232 38 H 3.303747 3.528285 6.323781 7.619296 8.083005 39 H 3.683560 4.660265 7.821504 9.044378 9.331787 11 12 13 14 15 11 C 0.000000 12 C 1.389802 0.000000 13 C 6.066948 5.507725 0.000000 14 C 7.413074 6.886694 1.387153 0.000000 15 C 8.407544 7.712854 2.401403 1.389638 0.000000 16 C 8.269392 7.385882 2.782858 2.415132 1.393261 17 C 7.094471 6.127035 2.419838 2.789711 2.405378 18 C 5.573383 4.509102 7.669696 8.791041 9.136285 19 O 6.814982 5.474473 6.263677 7.130017 7.034773 20 C 4.600567 3.752773 3.734662 4.767444 5.402331 21 N 4.679052 3.600215 4.550191 5.616789 6.074998 22 C 7.406691 6.075775 5.636635 6.319407 6.007583 23 H 3.709035 2.973408 2.627053 4.011143 4.804469 24 H 3.870598 3.409667 5.260794 6.499765 7.118651 25 H 3.396872 3.881296 6.242921 7.440047 8.385768 26 H 2.145353 3.390845 6.899176 8.142741 9.270496 27 H 1.083148 2.141421 6.692701 7.997175 9.040828 28 H 2.158655 1.082347 5.761646 7.103768 7.853336 29 H 5.347703 4.997048 1.084478 2.149081 3.387395 30 H 7.809606 7.449444 2.145227 1.083314 2.149685 31 H 9.436789 8.776611 3.383402 2.145675 1.084188 32 H 9.214647 8.259147 3.866303 3.395567 2.151084 33 H 7.240906 6.134597 3.395063 3.872860 3.395279 34 H 6.351604 5.365513 8.093867 9.121087 9.434418 35 H 6.147522 5.061768 8.459472 9.595165 9.866531 36 H 4.814851 3.928648 7.730984 8.923759 9.424152 37 H 7.132571 5.882708 4.721848 5.339946 5.074986 38 H 7.393696 6.044459 5.564671 6.276080 5.904928 39 H 8.476901 7.148414 6.417401 6.933838 6.452250 16 17 18 19 20 16 C 0.000000 17 C 1.383531 0.000000 18 C 8.437489 7.266978 0.000000 19 O 6.043611 4.995855 3.176358 0.000000 20 C 5.182951 4.259799 4.303623 3.965129 0.000000 21 N 5.605288 4.542795 3.230262 2.951996 1.170127 22 C 4.906832 3.991975 4.516891 1.394551 4.150584 23 H 4.579777 3.440746 5.870324 5.191153 2.890999 24 H 6.686055 5.493828 7.061138 6.723098 5.718510 25 H 8.312967 7.266321 8.298929 8.626935 6.712814 26 H 9.329117 8.272222 7.708117 8.822005 6.354968 27 H 8.969235 7.835280 5.582625 7.223314 4.831542 28 H 7.462117 6.204730 3.484271 4.777853 3.281787 29 H 3.867076 3.400036 7.606172 6.649537 3.594070 30 H 3.397242 3.872991 9.536286 8.064651 5.354865 31 H 2.148785 3.385541 10.104498 7.921291 6.343951 32 H 1.083467 2.140630 8.956537 6.299331 6.006197 33 H 2.153629 1.083311 6.872273 4.355723 4.515498 34 H 8.780344 7.712969 1.095091 3.477580 4.549889 35 H 9.062107 7.854318 1.094570 3.453131 5.276535 36 H 8.839230 7.638991 1.095706 4.078742 4.324849 37 H 4.094577 3.251382 4.829130 2.081016 3.422689 38 H 4.684674 3.679292 5.056354 2.070458 4.641796 39 H 5.316030 4.623735 5.151191 2.046289 5.019229 21 22 23 24 25 21 N 0.000000 22 C 3.422629 0.000000 23 H 3.305939 5.073739 0.000000 24 H 5.698491 6.768278 3.149355 0.000000 25 H 6.941049 8.810764 4.310871 2.476001 0.000000 26 H 6.639100 9.276656 4.872998 4.285188 2.476216 27 H 4.932443 7.923870 4.497578 4.953732 4.291350 28 H 2.908524 5.548278 3.381255 4.297377 4.963562 29 H 4.527582 6.224468 2.360154 5.028206 5.613664 30 H 6.320571 7.308063 4.686379 7.156146 7.787607 31 H 7.041155 6.830505 5.868513 8.137486 9.342451 32 H 6.307461 5.028719 5.538081 7.456511 9.225081 33 H 4.517996 3.277030 3.773979 5.433776 7.467888 34 H 3.550384 4.783162 6.544420 8.028424 9.212087 35 H 4.160501 4.837249 6.557975 7.353174 8.701276 36 H 3.408488 5.348292 5.750326 6.818480 7.759055 37 H 2.955470 1.101121 4.501099 6.630858 8.528969 38 H 3.966303 1.100524 4.909494 6.196245 8.403476 39 H 4.323018 1.096292 6.111979 7.818184 9.895676 26 27 28 29 30 26 H 0.000000 27 H 2.472910 0.000000 28 H 4.292858 2.482711 0.000000 29 H 6.034717 5.911937 5.333669 0.000000 30 H 8.351982 8.317525 7.701847 2.476666 0.000000 31 H 10.234167 10.045170 8.908400 4.283057 2.474058 32 H 10.326171 9.927402 8.286332 4.950477 4.290384 33 H 8.551641 8.015765 6.146241 4.284847 4.956125 34 H 8.485922 6.242183 4.301149 8.049513 9.825081 35 H 8.236074 6.211984 4.121825 8.442939 10.393378 36 H 6.918266 4.692509 2.885050 7.514816 9.594891 37 H 8.934915 7.629750 5.403891 5.333364 6.295624 38 H 9.146569 8.038139 5.677895 6.205160 7.321247 39 H 10.364657 8.958929 6.575851 7.082532 7.910936 31 32 33 34 35 31 H 0.000000 32 H 2.474444 0.000000 33 H 4.290635 2.483874 0.000000 34 H 10.346027 9.262985 7.362282 0.000000 35 H 10.843142 9.511028 7.335476 1.761109 0.000000 36 H 10.418483 9.460284 7.346960 1.761657 1.763724 37 H 5.899428 4.336744 2.780852 5.037557 5.357994 38 H 6.754799 4.759863 2.763840 5.505435 5.254520 39 H 7.155924 5.237302 3.893540 5.249312 5.390392 36 37 38 39 36 H 0.000000 37 H 5.533880 0.000000 38 H 5.821196 1.773215 0.000000 39 H 6.081421 1.774906 1.772853 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2784871 0.2147915 0.1459781 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2040.8170783911 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2040.7862826806 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46580565 A.U. after 10 cycles Convg = 0.4466D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13745450D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052440 0.000021024 0.000017433 2 16 0.000449572 -0.000098465 -0.000682698 3 7 0.000104731 0.000250749 -0.000576628 4 6 -0.000027550 0.000165554 -0.000636246 5 6 0.000005650 0.000161699 -0.000522908 6 13 -0.000675852 -0.000894441 0.000037709 7 8 0.000036023 0.000021053 -0.000348429 8 6 0.000315476 0.000028423 -0.000083157 9 6 0.000312204 0.000077719 0.000016210 10 6 -0.000062045 0.000130122 0.000214519 11 6 -0.000457334 0.000112280 0.000341796 12 6 -0.000451543 0.000061717 0.000241394 13 6 0.000254395 0.000158264 -0.000400271 14 6 0.000342231 0.000193848 0.000025252 15 6 0.000156122 0.000234195 0.000298046 16 6 -0.000107275 0.000132858 0.000059602 17 6 -0.000187631 0.000097610 -0.000371614 18 6 -0.000187210 -0.000225102 -0.000422249 19 8 -0.000420870 -0.000486802 0.000127826 20 6 0.001172515 0.000673812 0.002047916 21 7 -0.000082325 -0.000927398 0.000549856 22 6 -0.000347000 -0.000027330 0.000069632 23 1 0.000020542 0.000065261 0.000046706 24 1 0.000051633 0.000000937 -0.000015286 25 1 0.000048760 0.000009986 -0.000003521 26 1 -0.000004104 0.000013774 0.000022599 27 1 -0.000062804 0.000010742 0.000035898 28 1 -0.000071569 0.000005026 0.000027961 29 1 0.000030262 0.000012779 -0.000046471 30 1 0.000044312 0.000019121 0.000010843 31 1 0.000025119 0.000024894 0.000049569 32 1 -0.000018220 0.000007761 0.000018822 33 1 -0.000032208 0.000002683 -0.000038342 34 1 0.000005242 -0.000017174 -0.000032939 35 1 -0.000049809 -0.000020874 -0.000046202 36 1 0.000001027 -0.000008532 -0.000053932 37 1 -0.000030556 -0.000019308 -0.000019735 38 1 -0.000031818 0.000036312 -0.000001528 39 1 -0.000015652 -0.000004777 0.000042567 ------------------------------------------------------------------- Cartesian Forces: Max 0.002047916 RMS 0.000332536 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.865599 -1.402572 -0.608373 2 16 0 1.164463 -0.019737 -1.516006 3 7 0 -0.492624 -0.017991 -1.182672 4 6 0 -1.003317 -0.800549 -0.307602 5 6 0 -2.436614 -0.810175 -0.039839 6 13 0 1.254932 2.548501 0.444475 7 8 0 1.740350 1.217356 -0.828124 8 6 0 1.726564 -2.658028 -1.193309 9 6 0 2.265553 -3.762591 -0.550661 10 6 0 2.948488 -3.597973 0.650260 11 6 0 3.088356 -2.335753 1.214861 12 6 0 2.540438 -1.222168 0.589352 13 6 0 -2.937049 -1.693292 0.918744 14 6 0 -4.301630 -1.755927 1.159891 15 6 0 -5.165516 -0.932028 0.448569 16 6 0 -4.668248 -0.034608 -0.494041 17 6 0 -3.308183 0.029515 -0.739498 18 6 0 2.935106 3.235004 1.145521 19 8 0 0.145856 3.614841 -0.325972 20 6 0 -0.300118 0.608643 2.220261 21 7 0 0.314545 1.409345 1.628938 22 6 0 -1.174747 3.403275 -0.720940 23 1 0 -0.399963 -1.512940 0.261561 24 1 0 1.206059 -2.771797 -2.138980 25 1 0 2.162285 -4.746615 -0.991667 26 1 0 3.378802 -4.460233 1.146008 27 1 0 3.620518 -2.213414 2.150293 28 1 0 2.635423 -0.234067 1.020760 29 1 0 -2.252425 -2.317172 1.482792 30 1 0 -4.689933 -2.441466 1.903408 31 1 0 -6.232633 -0.982770 0.633295 32 1 0 -5.346126 0.612977 -1.037187 33 1 0 -2.902293 0.720937 -1.468019 34 1 0 2.758565 3.965306 1.942203 35 1 0 3.525331 3.738129 0.373159 36 1 0 3.561955 2.442508 1.569270 37 1 0 -1.732231 2.777170 -0.007037 38 1 0 -1.230093 2.908800 -1.702544 39 1 0 -1.697951 4.363132 -0.803120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796558 0.000000 3 N 2.794298 1.690282 0.000000 4 C 2.946791 2.601765 1.280215 0.000000 5 C 4.379863 3.971349 2.390129 1.458125 0.000000 6 Al 4.134293 3.232261 3.505487 4.108703 5.014257 7 O 2.632110 1.528145 2.576425 3.445373 4.709491 8 C 1.391995 2.716739 3.448870 3.418619 4.698628 9 C 2.394365 4.019110 4.693507 4.417950 5.575667 10 C 2.752561 4.547442 5.293124 4.935569 6.103062 11 C 2.385402 4.064841 4.893220 4.627800 5.867449 12 C 1.386542 2.787773 3.713432 3.679741 5.033554 13 C 5.047973 5.054819 3.632876 2.457688 1.396142 14 C 6.425444 6.328740 4.797556 3.734320 2.410827 15 C 7.125667 6.690327 5.033123 4.232373 2.774942 16 C 6.676493 5.921584 4.232059 3.748752 2.405826 17 C 5.369925 4.539819 2.850620 2.487559 1.397940 18 C 5.072188 4.562043 5.267997 5.823094 6.828171 19 O 5.311469 3.957764 3.786696 4.562522 5.131451 20 C 4.091025 4.061964 3.465499 2.978322 3.418437 21 N 3.913848 3.557430 3.254837 3.220338 3.908959 22 C 5.687929 4.221498 3.519027 4.227572 4.450771 23 H 2.429349 2.799433 2.080689 1.093382 2.175469 24 H 2.156972 2.821996 3.373944 3.481538 4.639334 25 H 3.378988 4.859419 5.426316 5.104941 6.127920 26 H 3.836265 5.630952 6.335946 5.891455 6.967655 27 H 3.368596 4.928100 5.731184 5.423771 6.592010 28 H 2.147582 2.940211 3.832295 3.914828 5.213668 29 H 4.708246 5.093733 3.935457 2.658180 2.150202 30 H 7.096714 7.199383 5.745826 4.601337 3.393341 31 H 8.203617 7.762987 6.097232 5.316412 3.859101 32 H 7.500353 6.558762 4.896505 4.624969 3.389001 33 H 5.289714 4.133933 2.536521 2.695847 2.144961 34 H 6.009737 5.511891 6.016788 6.475087 7.329638 35 H 5.490439 4.823297 5.716031 6.447611 7.510154 36 H 4.733328 4.618392 5.483326 5.906080 7.010849 37 H 5.547633 4.300060 3.275923 3.663568 3.655992 38 H 5.419266 3.787482 3.062717 3.969453 4.248653 39 H 6.780867 5.283102 4.559728 5.233704 5.281224 6 7 8 9 10 6 Al 0.000000 7 O 1.904490 0.000000 8 C 5.478386 3.892576 0.000000 9 C 6.468502 5.015246 1.386926 0.000000 10 C 6.378841 5.180020 2.403194 1.391298 0.000000 11 C 5.273602 4.314568 2.785250 2.414526 1.389797 12 C 3.986409 2.932687 2.429396 2.798025 2.411362 13 C 5.982511 5.779402 5.209680 5.788628 6.191884 14 C 7.065076 7.021264 6.533794 7.076763 7.497804 15 C 7.303168 7.344440 7.292161 8.014446 8.543126 16 C 6.529727 6.538285 6.947297 7.872653 8.486558 17 C 5.345007 5.187149 5.725165 6.744054 7.364512 18 C 1.945696 3.064900 6.454341 7.231297 6.850914 19 O 1.720674 2.922756 6.526852 7.679199 7.799517 20 C 3.055265 3.718426 5.141112 5.776535 5.542017 21 N 1.893398 2.847268 5.148048 5.941885 5.741837 22 C 2.827043 3.645205 6.736477 7.950741 8.240068 23 H 4.389469 3.636326 2.819572 3.581286 3.963656 24 H 5.914575 4.232866 1.085432 2.151036 3.390941 25 H 7.490294 5.981114 2.143061 1.083261 2.152538 26 H 7.356991 6.230308 3.383820 2.145860 1.083711 27 H 5.584052 4.916928 3.868387 3.395737 2.149122 28 H 3.159199 2.515185 3.406422 3.880290 3.398697 29 H 6.087234 5.811667 4.807291 5.161036 5.420614 30 H 7.897447 7.886494 7.127972 7.493104 7.826453 31 H 8.280650 8.399093 8.336174 9.019330 9.546337 32 H 7.036728 7.115274 7.794023 8.793177 9.454110 33 H 4.927488 4.712752 5.737524 6.902912 7.574412 34 H 2.551752 4.032704 7.400339 8.134976 7.675180 35 H 2.564178 3.314141 6.826434 7.661676 7.363961 36 H 2.568804 3.250652 6.084075 6.684162 6.140711 37 H 3.029735 3.894358 6.550716 7.684158 7.936222 38 H 3.303764 3.528332 6.323821 7.619306 8.082964 39 H 3.683599 4.660306 7.821524 9.044361 9.331715 11 12 13 14 15 11 C 0.000000 12 C 1.389802 0.000000 13 C 6.066790 5.507569 0.000000 14 C 7.412902 6.886531 1.387140 0.000000 15 C 8.407381 7.712700 2.401386 1.389636 0.000000 16 C 8.269252 7.385743 2.782848 2.415127 1.393252 17 C 7.094345 6.126902 2.419829 2.789699 2.405360 18 C 5.573296 4.509042 7.669532 8.790901 9.136190 19 O 6.814840 5.474349 6.263378 7.129731 7.034530 20 C 4.600223 3.752398 3.734469 4.767355 5.402283 21 N 4.678808 3.600027 4.550121 5.616763 6.075062 22 C 7.406606 6.075704 5.636423 6.319199 6.007399 23 H 3.708662 2.972870 2.627018 4.011115 4.804470 24 H 3.870584 3.409650 5.261006 6.499937 7.118787 25 H 3.396855 3.881282 6.243048 7.440135 8.385823 26 H 2.145347 3.390839 6.899100 8.142635 9.270385 27 H 1.083142 2.141420 6.692453 7.996913 9.040587 28 H 2.158682 1.082349 5.761266 7.103388 7.852975 29 H 5.347530 4.996879 1.084475 2.149070 3.387380 30 H 7.809421 7.449275 2.145211 1.083310 2.149683 31 H 9.436611 8.776447 3.383371 2.145658 1.084175 32 H 9.214511 8.259012 3.866290 3.395560 2.151077 33 H 7.240792 6.134472 3.395047 3.872842 3.395259 34 H 6.351468 5.365414 8.093653 9.120903 9.434293 35 H 6.147475 5.061748 8.459335 9.595046 9.866452 36 H 4.814736 3.928560 7.730788 8.923588 9.424024 37 H 7.132537 5.882694 4.721620 5.339710 5.074759 38 H 7.393618 6.044384 5.564540 6.275950 5.904812 39 H 8.476795 7.148321 6.417200 6.933645 6.452089 16 17 18 19 20 16 C 0.000000 17 C 1.383524 0.000000 18 C 8.437388 7.266850 0.000000 19 O 6.043371 4.995594 3.176394 0.000000 20 C 5.182834 4.259580 4.303430 3.964773 0.000000 21 N 5.605379 4.542861 3.230179 2.952007 1.169871 22 C 4.906635 3.991760 4.516955 1.394544 4.150374 23 H 4.579810 3.440790 5.869160 5.190111 2.889220 24 H 6.686218 5.494023 7.061105 6.723108 5.718297 25 H 8.313051 7.266432 8.298859 8.626882 6.712577 26 H 9.329037 8.272167 7.708017 8.821876 6.354681 27 H 8.969021 7.835083 5.582527 7.223138 4.831178 28 H 7.461771 6.204389 3.484225 4.777627 3.281214 29 H 3.867062 3.400020 7.605976 6.649222 3.593849 30 H 3.397233 3.872974 9.536137 8.064356 5.354814 31 H 2.148766 3.385512 10.104426 7.921070 6.343957 32 H 1.083463 2.140620 8.956452 6.299118 6.006096 33 H 2.153620 1.083306 6.872142 4.355476 4.515233 34 H 8.780214 7.712808 1.095085 3.477598 4.549731 35 H 9.062026 7.854218 1.094552 3.453235 5.276318 36 H 8.839096 7.638832 1.095698 4.078730 4.324634 37 H 4.094322 3.251113 4.829289 2.081015 3.422618 38 H 4.684554 3.679157 5.056358 2.070430 4.641549 39 H 5.315855 4.623541 5.151222 2.046273 5.019060 21 22 23 24 25 21 N 0.000000 22 C 3.422817 0.000000 23 H 3.304541 5.072944 0.000000 24 H 5.698592 6.768352 3.150654 0.000000 25 H 6.941005 8.810776 4.311884 2.476005 0.000000 26 H 6.638888 9.276587 4.873177 4.285181 2.476204 27 H 4.932104 7.923745 4.496914 4.953712 4.291324 28 H 2.908119 5.548078 3.380158 4.297338 4.963549 29 H 4.527430 6.224253 2.360044 5.028422 5.613805 30 H 6.320513 7.307853 4.686328 7.156308 7.787687 31 H 7.041240 6.830340 5.868501 8.137584 9.342466 32 H 6.307585 5.028536 5.538122 7.456660 9.225157 33 H 4.518085 3.276809 3.774030 5.433961 7.467997 34 H 3.550254 4.783216 6.543091 8.028380 9.211988 35 H 4.160452 4.837346 6.556989 7.353162 8.701237 36 H 3.408322 5.348316 5.749128 6.818383 7.758928 37 H 2.955783 1.101114 4.500237 6.630971 8.529015 38 H 3.966491 1.100507 4.909033 6.196329 8.403508 39 H 4.323182 1.096277 6.111182 7.818249 9.895679 26 27 28 29 30 26 H 0.000000 27 H 2.472895 0.000000 28 H 4.292876 2.482755 0.000000 29 H 6.034638 5.911665 5.333278 0.000000 30 H 8.351860 8.317245 7.701462 2.476654 0.000000 31 H 10.234027 10.044917 8.908036 4.283028 2.474046 32 H 10.326092 9.927196 8.285997 4.950459 4.290374 33 H 8.551597 8.015588 6.145921 4.284823 4.956103 34 H 8.485772 6.242023 4.301041 8.049261 9.824885 35 H 8.236013 6.211934 4.121852 8.442773 10.393248 36 H 6.918130 4.692401 2.885026 7.514589 9.594712 37 H 8.934886 7.629674 5.403732 5.333152 6.295392 38 H 9.146519 8.038025 5.677694 6.205023 7.321115 39 H 10.364569 8.958779 6.575630 7.082322 7.910739 31 32 33 34 35 31 H 0.000000 32 H 2.474432 0.000000 33 H 4.290606 2.483866 0.000000 34 H 10.345933 9.262877 7.362123 0.000000 35 H 10.843081 9.510962 7.335375 1.761090 0.000000 36 H 10.418375 9.460164 7.346798 1.761655 1.763706 37 H 5.899220 4.336494 2.780578 5.037703 5.358166 38 H 6.754693 4.759751 2.763693 5.505432 5.254558 39 H 7.155788 5.237140 3.893343 5.249342 5.390448 36 37 38 39 36 H 0.000000 37 H 5.533999 0.000000 38 H 5.821161 1.773194 0.000000 39 H 6.081418 1.774880 1.772834 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2784962 0.2147948 0.1459823 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2040.8399418996 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2040.8091446513 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46580603 A.U. after 7 cycles Convg = 0.9233D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13752526D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055035 0.000021133 0.000018896 2 16 0.000453201 -0.000090673 -0.000670999 3 7 0.000088183 0.000208915 -0.000615373 4 6 0.000000004 0.000242349 -0.000520207 5 6 0.000015717 0.000151961 -0.000532898 6 13 -0.000677019 -0.000891563 0.000043312 7 8 0.000033914 0.000023086 -0.000349079 8 6 0.000315415 0.000026788 -0.000082691 9 6 0.000312101 0.000079393 0.000012791 10 6 -0.000059474 0.000128459 0.000216332 11 6 -0.000457708 0.000115695 0.000343530 12 6 -0.000455774 0.000063382 0.000246103 13 6 0.000261159 0.000154175 -0.000403437 14 6 0.000336551 0.000192116 0.000025342 15 6 0.000157098 0.000233810 0.000302545 16 6 -0.000109677 0.000135848 0.000057916 17 6 -0.000185941 0.000089324 -0.000385447 18 6 -0.000194684 -0.000226308 -0.000421158 19 8 -0.000415248 -0.000487071 0.000129980 20 6 0.000885262 0.000299248 0.002343915 21 7 0.000207467 -0.000546430 0.000255108 22 6 -0.000342280 -0.000031532 0.000074532 23 1 -0.000002999 0.000033572 -0.000033263 24 1 0.000049458 -0.000000454 -0.000019268 25 1 0.000047785 0.000007116 -0.000005741 26 1 -0.000004008 0.000013653 0.000022477 27 1 -0.000061188 0.000011897 0.000039599 28 1 -0.000062999 0.000002337 0.000029027 29 1 0.000031733 0.000011750 -0.000044826 30 1 0.000042467 0.000017680 0.000012831 31 1 0.000016057 0.000025244 0.000051655 32 1 -0.000020046 0.000009781 0.000018588 33 1 -0.000031169 0.000005055 -0.000040895 34 1 0.000005134 -0.000015381 -0.000029394 35 1 -0.000044013 -0.000016344 -0.000054097 36 1 0.000004937 -0.000011624 -0.000050814 37 1 -0.000030984 -0.000022390 -0.000015088 38 1 -0.000033663 0.000032119 -0.000011033 39 1 -0.000019733 0.000003885 0.000041229 ------------------------------------------------------------------- Cartesian Forces: Max 0.002343915 RMS 0.000326102 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000614 Magnitude of corrector gradient = 0.0035132475 Magnitude of analytic gradient = 0.0035273376 Magnitude of difference = 0.0001481937 Angle between gradients (degrees)= 2.4012 Pt 77 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.865607 -1.402573 -0.608405 2 16 0 1.164475 -0.019738 -1.516039 3 7 0 -0.492624 -0.018043 -1.182749 4 6 0 -1.003279 -0.800455 -0.307518 5 6 0 -2.436584 -0.810123 -0.039804 6 13 0 1.254925 2.548473 0.444466 7 8 0 1.740361 1.217346 -0.828129 8 6 0 1.726634 -2.658031 -1.193347 9 6 0 2.265598 -3.762581 -0.550654 10 6 0 2.948451 -3.597944 0.650310 11 6 0 3.088260 -2.335720 1.214913 12 6 0 2.540356 -1.222151 0.589365 13 6 0 -2.937022 -1.693210 0.918806 14 6 0 -4.301609 -1.755875 1.159906 15 6 0 -5.165492 -0.932025 0.448526 16 6 0 -4.668214 -0.034579 -0.494052 17 6 0 -3.308145 0.029569 -0.739467 18 6 0 2.935085 3.234987 1.145536 19 8 0 0.145741 3.614758 -0.325887 20 6 0 -0.300074 0.608525 2.220101 21 7 0 0.314638 1.409301 1.628896 22 6 0 -1.174839 3.403203 -0.720920 23 1 0 -0.399899 -1.512664 0.261833 24 1 0 1.206143 -2.771819 -2.139023 25 1 0 2.162326 -4.746614 -0.991640 26 1 0 3.378746 -4.460201 1.146080 27 1 0 3.620411 -2.213369 2.150347 28 1 0 2.635302 -0.234044 1.020761 29 1 0 -2.252422 -2.317035 1.482944 30 1 0 -4.689946 -2.441422 1.903400 31 1 0 -6.232625 -0.982857 0.633132 32 1 0 -5.346075 0.612984 -1.037241 33 1 0 -2.902209 0.721020 -1.467929 34 1 0 2.758496 3.965235 1.942267 35 1 0 3.525398 3.738170 0.373286 36 1 0 3.561894 2.442471 1.569314 37 1 0 -1.732356 2.777107 -0.007039 38 1 0 -1.230118 2.908712 -1.702520 39 1 0 -1.698030 4.363061 -0.803147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796558 0.000000 3 N 2.794288 1.690284 0.000000 4 C 2.946792 2.601768 1.280221 0.000000 5 C 4.379857 3.971348 2.390125 1.458125 0.000000 6 Al 4.134276 3.232255 3.505533 4.108563 5.014173 7 O 2.632099 1.528150 2.576464 3.445304 4.709455 8 C 1.391994 2.716753 3.448878 3.418729 4.698704 9 C 2.394361 4.019118 4.693495 4.418014 5.575705 10 C 2.752557 4.547439 5.293089 4.935539 6.103016 11 C 2.385400 4.064827 4.893172 4.627690 5.867338 12 C 1.386539 2.787754 3.713385 3.679616 5.033444 13 C 5.047978 5.054825 3.632877 2.457691 1.396142 14 C 6.425441 6.328738 4.797547 3.734319 2.410823 15 C 7.125649 6.690311 5.033102 4.232368 2.774935 16 C 6.676474 5.921565 4.232036 3.748749 2.405823 17 C 5.369908 4.539804 2.850600 2.487555 1.397938 18 C 5.072184 4.562047 5.268045 5.822960 6.828087 19 O 5.311438 3.957757 3.786683 4.562312 5.131259 20 C 4.090860 4.061818 3.465408 2.978016 3.418247 21 N 3.913778 3.557386 3.254893 3.220191 3.908916 22 C 5.687922 4.221508 3.519038 4.227420 4.450622 23 H 2.429393 2.799451 2.080699 1.093375 2.175462 24 H 2.156970 2.822019 3.373952 3.481699 4.639444 25 H 3.378982 4.859430 5.426294 5.105022 6.127963 26 H 3.836261 5.630949 6.335907 5.891419 6.967600 27 H 3.368596 4.928086 5.731146 5.423645 6.591893 28 H 2.147573 2.940172 3.832236 3.914641 5.213511 29 H 4.708305 5.093786 3.935501 2.658218 2.150223 30 H 7.096735 7.199400 5.745833 4.601353 3.393349 31 H 8.203592 7.762964 6.097204 5.316404 3.859093 32 H 7.500315 6.558723 4.896464 4.624953 3.388990 33 H 5.289659 4.133879 2.536463 2.695808 2.144936 34 H 6.009704 5.511877 6.016810 6.474896 7.329496 35 H 5.490524 4.823419 5.716194 6.447598 7.510182 36 H 4.733309 4.618386 5.483346 5.905918 7.010732 37 H 5.547675 4.300122 3.275987 3.663440 3.655849 38 H 5.419205 3.787436 3.062671 3.969309 4.248520 39 H 6.780853 5.283093 4.559733 5.233567 5.281097 6 7 8 9 10 6 Al 0.000000 7 O 1.904481 0.000000 8 C 5.478379 3.892573 0.000000 9 C 6.468472 5.015231 1.386926 0.000000 10 C 6.378781 5.179989 2.403194 1.391298 0.000000 11 C 5.273524 4.314526 2.785251 2.414525 1.389796 12 C 3.986344 2.932649 2.429395 2.798021 2.411358 13 C 5.982415 5.779363 5.209775 5.788683 6.191840 14 C 7.065008 7.021235 6.533865 7.076799 7.497751 15 C 7.303125 7.344417 7.292205 8.014456 8.543062 16 C 6.529667 6.538254 6.947345 7.872671 8.486502 17 C 5.344922 5.187108 5.725225 6.744082 7.364463 18 C 1.945697 3.064897 6.454331 7.231267 6.850866 19 O 1.720668 2.922781 6.526837 7.679156 7.799437 20 C 3.055209 3.718300 5.140969 5.776359 5.541799 21 N 1.893338 2.847194 5.148008 5.941805 5.741699 22 C 2.827091 3.645252 6.736490 7.950727 8.240015 23 H 4.389150 3.636164 2.819851 3.581499 3.963679 24 H 5.914584 4.232879 1.085432 2.151039 3.390944 25 H 7.490266 5.981105 2.143056 1.083261 2.152541 26 H 7.356928 6.230277 3.383816 2.145852 1.083711 27 H 5.583968 4.916881 3.868385 3.395730 2.149114 28 H 3.159107 2.515123 3.406415 3.880283 3.398694 29 H 6.087125 5.811646 4.807463 5.161165 5.420616 30 H 7.897407 7.886488 7.128062 7.493159 7.826422 31 H 8.280657 8.399088 8.336188 9.019312 9.546262 32 H 7.036674 7.115235 7.794045 8.793173 9.454042 33 H 4.927333 4.712658 5.737558 6.902919 7.574339 34 H 2.551734 4.032690 7.400302 8.134908 7.675084 35 H 2.564272 3.314257 6.826513 7.661724 7.363978 36 H 2.568779 3.250638 6.084044 6.684109 6.140643 37 H 3.029847 3.894458 6.550776 7.684182 7.936204 38 H 3.303749 3.528317 6.323786 7.619250 8.082872 39 H 3.683641 4.660330 7.821529 9.044343 9.331662 11 12 13 14 15 11 C 0.000000 12 C 1.389800 0.000000 13 C 6.066672 5.507458 0.000000 14 C 7.412786 6.886426 1.387139 0.000000 15 C 8.407266 7.712594 2.401384 1.389635 0.000000 16 C 8.269141 7.385635 2.782850 2.415127 1.393251 17 C 7.094236 6.126791 2.419828 2.789695 2.405354 18 C 5.573244 4.509015 7.669431 8.790827 9.136146 19 O 6.814740 5.474264 6.263163 7.129530 7.034355 20 C 4.599977 3.752162 3.734280 4.767251 5.402228 21 N 4.678627 3.599860 4.550065 5.616763 6.075105 22 C 7.406531 6.075642 5.636259 6.319041 6.007255 23 H 3.708508 2.972672 2.627014 4.011112 4.804464 24 H 3.870585 3.409648 5.261134 6.500031 7.118848 25 H 3.396857 3.881279 6.243111 7.440169 8.385827 26 H 2.145353 3.390840 6.899044 8.142568 9.270308 27 H 1.083140 2.141424 6.692322 7.996791 9.040472 28 H 2.158682 1.082346 5.761107 7.103243 7.852835 29 H 5.347436 4.996797 1.084475 2.149051 3.387367 30 H 7.809333 7.449201 2.145225 1.083311 2.149670 31 H 9.436503 8.776353 3.383372 2.145663 1.084175 32 H 9.214394 8.258897 3.866289 3.395565 2.151085 33 H 7.240650 6.134321 3.395029 3.872835 3.395263 34 H 6.351364 5.365342 8.093478 9.120760 9.434193 35 H 6.147484 5.061796 8.459334 9.595068 9.866506 36 H 4.814669 3.928523 7.730648 8.923474 9.423940 37 H 7.132496 5.882672 4.721456 5.339546 5.074606 38 H 7.393502 6.044273 5.564401 6.275820 5.904696 39 H 8.476721 7.148258 6.417058 6.933511 6.451969 16 17 18 19 20 16 C 0.000000 17 C 1.383522 0.000000 18 C 8.437326 7.266764 0.000000 19 O 6.043187 4.995394 3.176437 0.000000 20 C 5.182747 4.259428 4.303400 3.964625 0.000000 21 N 5.605401 4.542836 3.230094 2.951905 1.169888 22 C 4.906474 3.991584 4.517016 1.394539 4.150307 23 H 4.579805 3.440781 5.868836 5.189759 2.888637 24 H 6.686291 5.494117 7.061110 6.723116 5.718162 25 H 8.313071 7.266469 8.298833 8.626841 6.712392 26 H 9.328973 8.272111 7.707967 8.821790 6.354464 27 H 8.968906 7.834965 5.582464 7.223029 4.830958 28 H 7.461622 6.204229 3.484195 4.777516 3.280971 29 H 3.867063 3.400031 7.605854 6.649002 3.593600 30 H 3.397226 3.872973 9.536093 8.064174 5.354760 31 H 2.148757 3.385501 10.104438 7.920942 6.343983 32 H 1.083461 2.140608 8.956396 6.298946 6.006033 33 H 2.153634 1.083303 6.871989 4.355225 4.515012 34 H 8.780102 7.712672 1.095092 3.477621 4.549676 35 H 9.062074 7.854250 1.094547 3.453427 5.276328 36 H 8.839001 7.638717 1.095700 4.078743 4.324543 37 H 4.094145 3.250928 4.829398 2.081002 3.422621 38 H 4.684428 3.679013 5.056361 2.070411 4.641422 39 H 5.315710 4.623384 5.151278 2.046271 5.019049 21 22 23 24 25 21 N 0.000000 22 C 3.422839 0.000000 23 H 3.304135 5.072680 0.000000 24 H 5.698576 6.768382 3.151024 0.000000 25 H 6.940926 8.810760 4.312149 2.476003 0.000000 26 H 6.638745 9.276527 4.873195 4.285177 2.476198 27 H 4.931915 7.923666 4.496706 4.953711 4.291319 28 H 2.907902 5.547990 3.379835 4.297328 4.963542 29 H 4.527326 6.224092 2.360077 5.028633 5.613949 30 H 6.320545 7.307713 4.686346 7.156411 7.787734 31 H 7.041350 6.830240 5.868496 8.137598 9.342427 32 H 6.307621 5.028379 5.538107 7.456701 9.225154 33 H 4.517982 3.276574 3.773987 5.434045 7.468025 34 H 3.550133 4.783260 6.542683 8.028363 9.211924 35 H 4.160428 4.837532 6.556800 7.353270 8.701295 36 H 3.408176 5.348347 5.748774 6.818368 7.758880 37 H 2.955902 1.101112 4.499985 6.631041 8.529031 38 H 3.966464 1.100506 4.908820 6.196316 8.403455 39 H 4.323235 1.096274 6.110930 7.818266 9.895658 26 27 28 29 30 26 H 0.000000 27 H 2.472894 0.000000 28 H 4.292880 2.482767 0.000000 29 H 6.034624 5.911543 5.333133 0.000000 30 H 8.351814 8.317152 7.701353 2.476647 0.000000 31 H 10.233938 10.044820 8.907924 4.283016 2.474035 32 H 10.326016 9.927077 8.285844 4.950458 4.290370 33 H 8.551520 8.015431 6.145710 4.284817 4.956098 34 H 8.485670 6.241902 4.300964 8.049049 9.824768 35 H 8.236018 6.211907 4.121889 8.442751 10.393290 36 H 6.918060 4.692320 2.884998 7.514427 9.594628 37 H 8.934857 7.629631 5.403687 5.332992 6.295249 38 H 9.146422 8.037906 5.677556 6.204895 7.320998 39 H 10.364511 8.958704 6.575544 7.082178 7.910622 31 32 33 34 35 31 H 0.000000 32 H 2.474434 0.000000 33 H 4.290609 2.483877 0.000000 34 H 10.345903 9.262782 7.361926 0.000000 35 H 10.843183 9.511015 7.335352 1.761079 0.000000 36 H 10.418344 9.460077 7.346623 1.761633 1.763704 37 H 5.899116 4.336325 2.780333 5.037776 5.358382 38 H 6.754603 4.759630 2.763498 5.505429 5.254702 39 H 7.155717 5.236994 3.893128 5.249399 5.390610 36 37 38 39 36 H 0.000000 37 H 5.534071 0.000000 38 H 5.821138 1.773195 0.000000 39 H 6.081450 1.774885 1.772834 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2785027 0.2147971 0.1459851 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2040.8535197372 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2040.8227215379 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46580605 A.U. after 6 cycles Convg = 0.5666D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13753444D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056640 0.000021868 0.000019967 2 16 0.000454160 -0.000090929 -0.000671571 3 7 0.000087266 0.000207770 -0.000614054 4 6 -0.000001285 0.000246754 -0.000522569 5 6 0.000018630 0.000155157 -0.000524323 6 13 -0.000670413 -0.000882638 0.000035060 7 8 0.000032360 0.000023129 -0.000352260 8 6 0.000310651 0.000027020 -0.000080688 9 6 0.000307888 0.000079172 0.000012546 10 6 -0.000059585 0.000126497 0.000214561 11 6 -0.000453297 0.000114371 0.000341272 12 6 -0.000451692 0.000062105 0.000245528 13 6 0.000259067 0.000152914 -0.000399273 14 6 0.000331378 0.000190657 0.000022798 15 6 0.000154966 0.000232735 0.000297215 16 6 -0.000107816 0.000135077 0.000054171 17 6 -0.000182403 0.000087459 -0.000383952 18 6 -0.000194377 -0.000223554 -0.000411315 19 8 -0.000411117 -0.000481635 0.000128416 20 6 0.000906902 0.000328258 0.002329843 21 7 0.000177957 -0.000583568 0.000285598 22 6 -0.000337984 -0.000035808 0.000073047 23 1 -0.000001317 0.000027119 -0.000038505 24 1 0.000051513 -0.000000527 -0.000020265 25 1 0.000050254 0.000007332 -0.000006214 26 1 -0.000003575 0.000014447 0.000023506 27 1 -0.000063223 0.000012946 0.000042574 28 1 -0.000063137 0.000003443 0.000030810 29 1 0.000034442 0.000011737 -0.000048798 30 1 0.000045445 0.000018348 0.000013422 31 1 0.000016176 0.000027256 0.000056104 32 1 -0.000022388 0.000010668 0.000019689 33 1 -0.000033537 0.000005802 -0.000045207 34 1 0.000004313 -0.000016502 -0.000032004 35 1 -0.000044868 -0.000016878 -0.000058354 36 1 0.000004952 -0.000012271 -0.000052850 37 1 -0.000032664 -0.000022645 -0.000014146 38 1 -0.000036348 0.000031870 -0.000011531 39 1 -0.000020655 0.000005044 0.000041754 ------------------------------------------------------------------- Cartesian Forces: Max 0.002329843 RMS 0.000325580 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000094 Magnitude of corrector gradient = 0.0035135388 Magnitude of analytic gradient = 0.0035216907 Magnitude of difference = 0.0000278967 Angle between gradients (degrees)= 0.4346 Pt 77 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.865603 -1.402573 -0.608382 2 16 0 1.164465 -0.019738 -1.516012 3 7 0 -0.492625 -0.018010 -1.182659 4 6 0 -1.003307 -0.800551 -0.307564 5 6 0 -2.436601 -0.810174 -0.039788 6 13 0 1.254944 2.548506 0.444459 7 8 0 1.740357 1.217355 -0.828136 8 6 0 1.726554 -2.658030 -1.193308 9 6 0 2.265529 -3.762594 -0.550652 10 6 0 2.948478 -3.597973 0.650258 11 6 0 3.088367 -2.335751 1.214844 12 6 0 2.540446 -1.222165 0.589336 13 6 0 -2.937063 -1.693271 0.918804 14 6 0 -4.301658 -1.755917 1.159885 15 6 0 -5.165525 -0.932050 0.448502 16 6 0 -4.668222 -0.034603 -0.494063 17 6 0 -3.308148 0.029534 -0.739452 18 6 0 2.935098 3.235012 1.145603 19 8 0 0.145839 3.614841 -0.325949 20 6 0 -0.300084 0.608642 2.220371 21 7 0 0.314535 1.409287 1.628761 22 6 0 -1.174745 3.403232 -0.720951 23 1 0 -0.399960 -1.512951 0.261583 24 1 0 1.205968 -2.771808 -2.138932 25 1 0 2.162169 -4.746628 -0.991614 26 1 0 3.378790 -4.460243 1.145991 27 1 0 3.620637 -2.213412 2.150210 28 1 0 2.635482 -0.234051 1.020696 29 1 0 -2.252492 -2.317110 1.482963 30 1 0 -4.690027 -2.441480 1.903349 31 1 0 -6.232668 -0.982911 0.633045 32 1 0 -5.346063 0.612956 -1.037281 33 1 0 -2.902177 0.720997 -1.467883 34 1 0 2.758434 3.965284 1.942300 35 1 0 3.525514 3.738174 0.373419 36 1 0 3.561847 2.442510 1.569497 37 1 0 -1.732270 2.777277 -0.006959 38 1 0 -1.230017 2.908554 -1.702454 39 1 0 -1.697919 4.363079 -0.803366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796557 0.000000 3 N 2.794288 1.690288 0.000000 4 C 2.946788 2.601778 1.280218 0.000000 5 C 4.379863 3.971360 2.390130 1.458126 0.000000 6 Al 4.134296 3.232260 3.505498 4.108700 5.014253 7 O 2.632110 1.528144 2.576436 3.445378 4.709495 8 C 1.391993 2.716738 3.448851 3.418612 4.698621 9 C 2.394363 4.019108 4.693480 4.417927 5.575644 10 C 2.752558 4.547438 5.293100 4.935544 6.103038 11 C 2.385399 4.064835 4.893204 4.627781 5.867432 12 C 1.386539 2.787767 3.713418 3.679725 5.033541 13 C 5.048010 5.054856 3.632895 2.457711 1.396145 14 C 6.425475 6.328763 4.797559 3.734334 2.410826 15 C 7.125668 6.690321 5.033105 4.232374 2.774942 16 C 6.676472 5.921557 4.232027 3.748741 2.405827 17 C 5.369898 4.539795 2.850590 2.487541 1.397938 18 C 5.072227 4.562098 5.268040 5.823100 6.828165 19 O 5.311478 3.957778 3.786713 4.562517 5.131436 20 C 4.091091 4.062058 3.465599 2.978389 3.418488 21 N 3.913716 3.557258 3.254653 3.220162 3.908812 22 C 5.687895 4.221463 3.519000 4.227538 4.450737 23 H 2.429362 2.799456 2.080689 1.093374 2.175460 24 H 2.156966 2.821992 3.373881 3.481473 4.639259 25 H 3.378982 4.859413 5.426256 5.104868 6.127833 26 H 3.836262 5.630948 6.335921 5.891429 6.967629 27 H 3.368595 4.928100 5.731206 5.423807 6.592064 28 H 2.147569 2.940188 3.832297 3.914841 5.213691 29 H 4.708376 5.093855 3.935548 2.658271 2.150239 30 H 7.096788 7.199440 5.745854 4.601379 3.393357 31 H 8.203612 7.762971 6.097205 5.316411 3.859102 32 H 7.500295 6.558693 4.896439 4.624935 3.388990 33 H 5.289614 4.133833 2.536420 2.695767 2.144924 34 H 6.009744 5.511902 6.016759 6.475011 7.329534 35 H 5.490585 4.823526 5.716270 6.447789 7.510328 36 H 4.733399 4.618492 5.483363 5.906051 7.010787 37 H 5.547751 4.300187 3.276068 3.663687 3.656086 38 H 5.419011 3.787242 3.062469 3.969204 4.248440 39 H 6.780815 5.283010 4.559665 5.233678 5.281216 6 7 8 9 10 6 Al 0.000000 7 O 1.904491 0.000000 8 C 5.478386 3.892576 0.000000 9 C 6.468501 5.015246 1.386925 0.000000 10 C 6.378841 5.180018 2.403191 1.391296 0.000000 11 C 5.273604 4.314564 2.785246 2.414522 1.389795 12 C 3.986410 2.932683 2.429393 2.798023 2.411362 13 C 5.982525 5.779429 5.209712 5.788641 6.191898 14 C 7.065106 7.021290 6.533809 7.076768 7.497824 15 C 7.303198 7.344450 7.292139 8.014415 8.543119 16 C 6.529714 6.538263 6.947263 7.872612 8.486530 17 C 5.344967 5.187117 5.725138 6.744016 7.364473 18 C 1.945716 3.064962 6.454381 7.231328 6.850930 19 O 1.720673 2.922776 6.526858 7.679201 7.799516 20 C 3.055331 3.718511 5.141168 5.776560 5.542023 21 N 1.893346 2.847129 5.147906 5.941765 5.741757 22 C 2.827035 3.645184 6.736435 7.950696 8.240028 23 H 4.389485 3.636346 2.819570 3.581265 3.963638 24 H 5.914562 4.232868 1.085431 2.151037 3.390939 25 H 7.490283 5.981115 2.143054 1.083261 2.152541 26 H 7.356998 6.230310 3.383811 2.145848 1.083711 27 H 5.584080 4.916926 3.868378 3.395723 2.149108 28 H 3.159202 2.515155 3.406411 3.880285 3.398700 29 H 6.087267 5.811752 4.807438 5.161156 5.420710 30 H 7.897531 7.886566 7.128021 7.493145 7.826523 31 H 8.280749 8.399128 8.336114 9.019265 9.546323 32 H 7.036704 7.115222 7.793946 8.793098 9.454053 33 H 4.927321 4.712618 5.737453 6.902832 7.574311 34 H 2.551719 4.032730 7.400345 8.134978 7.675178 35 H 2.564341 3.314370 6.826589 7.661788 7.364012 36 H 2.568802 3.250765 6.084152 6.684220 6.140738 37 H 3.029779 3.894461 6.550836 7.684264 7.936318 38 H 3.303620 3.528131 6.323559 7.619036 8.082696 39 H 3.683632 4.660250 7.821448 9.044299 9.331687 11 12 13 14 15 11 C 0.000000 12 C 1.389802 0.000000 13 C 6.066814 5.507595 0.000000 14 C 7.412941 6.886567 1.387142 0.000000 15 C 8.407400 7.712716 2.401392 1.389636 0.000000 16 C 8.269239 7.385726 2.782855 2.415127 1.393252 17 C 7.094310 6.126865 2.419829 2.789692 2.405354 18 C 5.573302 4.509059 7.669530 8.790917 9.136216 19 O 6.814841 5.474351 6.263365 7.129725 7.034527 20 C 4.600232 3.752432 3.734507 4.767427 5.402385 21 N 4.678758 3.599948 4.550033 5.616725 6.075025 22 C 7.406575 6.075673 5.636392 6.319174 6.007380 23 H 3.708656 2.972872 2.627041 4.011138 4.804476 24 H 3.870579 3.409644 5.260959 6.499859 7.118668 25 H 3.396855 3.881280 6.242984 7.440051 8.385704 26 H 2.145356 3.390846 6.899112 8.142656 9.270380 27 H 1.083138 2.141427 6.692559 7.997050 9.040705 28 H 2.158690 1.082346 5.761334 7.103475 7.853045 29 H 5.347617 4.996972 1.084476 2.149046 3.387368 30 H 7.809521 7.449369 2.145234 1.083312 2.149664 31 H 9.436650 8.776485 3.383383 2.145670 1.084176 32 H 9.214474 8.258970 3.866294 3.395568 2.151090 33 H 7.240673 6.134344 3.395023 3.872831 3.395267 34 H 6.351464 5.365413 8.093546 9.120812 9.434216 35 H 6.147492 5.061812 8.459488 9.595217 9.866650 36 H 4.814743 3.928590 7.730713 8.923524 9.423975 37 H 7.132629 5.882789 4.721691 5.339769 5.074819 38 H 7.393362 6.044133 5.564333 6.275768 5.904666 39 H 8.476794 7.148308 6.417221 6.933681 6.452120 16 17 18 19 20 16 C 0.000000 17 C 1.383521 0.000000 18 C 8.437379 7.266818 0.000000 19 O 6.043334 4.995541 3.176430 0.000000 20 C 5.182909 4.259620 4.303412 3.964824 0.000000 21 N 5.605271 4.542684 3.230180 2.951918 1.169954 22 C 4.906585 3.991690 4.516983 1.394542 4.150439 23 H 4.579800 3.440768 5.869179 5.190119 2.889287 24 H 6.686104 5.493932 7.061158 6.723099 5.718317 25 H 8.312940 7.266338 8.298897 8.626868 6.712559 26 H 9.329012 8.272129 7.708036 8.821880 6.354683 27 H 8.969090 7.835114 5.582520 7.223165 4.831249 28 H 7.461794 6.204380 3.484218 4.777630 3.281296 29 H 3.867069 3.400041 7.605982 6.649225 3.593841 30 H 3.397222 3.872970 9.536209 8.064390 5.354937 31 H 2.148756 3.385500 10.104530 7.921133 6.344147 32 H 1.083461 2.140603 8.956439 6.299071 6.006182 33 H 2.153642 1.083303 6.871998 4.355312 4.515166 34 H 8.780101 7.712674 1.095095 3.477560 4.549605 35 H 9.062211 7.854389 1.094546 3.453481 5.276400 36 H 8.839027 7.638752 1.095700 4.078748 4.324491 37 H 4.094356 3.251158 4.829311 2.081000 3.422738 38 H 4.684404 3.678962 5.056302 2.070407 4.641436 39 H 5.315823 4.623477 5.151297 2.046272 5.019236 21 22 23 24 25 21 N 0.000000 22 C 3.422707 0.000000 23 H 3.304414 5.072920 0.000000 24 H 5.698395 6.768278 3.150587 0.000000 25 H 6.940850 8.810702 4.311807 2.476000 0.000000 26 H 6.638833 9.276551 4.873158 4.285171 2.476195 27 H 4.932156 7.923759 4.496973 4.953703 4.291313 28 H 2.908109 5.548062 3.380199 4.297321 4.963544 29 H 4.527353 6.224235 2.360152 5.028501 5.613851 30 H 6.320558 7.307861 4.686388 7.156249 7.787625 31 H 7.041302 6.830384 5.868510 8.137402 9.342289 32 H 6.307479 5.028479 5.538091 7.456498 9.225008 33 H 4.517763 3.276631 3.773945 5.433861 7.467888 34 H 3.550221 4.783169 6.543036 8.028388 9.211992 35 H 4.160526 4.837589 6.557146 7.353371 8.701373 36 H 3.408240 5.348312 5.749107 6.818484 7.759001 37 H 2.955738 1.101108 4.500357 6.631055 8.529088 38 H 3.966162 1.100504 4.908782 6.196051 8.403216 39 H 4.323205 1.096270 6.111181 7.818114 9.895579 26 27 28 29 30 26 H 0.000000 27 H 2.472892 0.000000 28 H 4.292890 2.482781 0.000000 29 H 6.034725 5.911820 5.333396 0.000000 30 H 8.351934 8.317457 7.701617 2.476645 0.000000 31 H 10.234016 10.045076 8.908151 4.283019 2.474033 32 H 10.326039 9.927243 8.285997 4.950465 4.290369 33 H 8.551499 8.015513 6.145796 4.284820 4.956095 34 H 8.485780 6.242027 4.301033 8.049152 9.824852 35 H 8.236045 6.211876 4.121856 8.442920 10.393456 36 H 6.918155 4.692366 2.885016 7.514520 9.594699 37 H 8.934983 7.629808 5.403835 5.333224 6.295477 38 H 9.146252 8.037811 5.677464 6.204830 7.320953 39 H 10.364554 8.958844 6.575650 7.082357 7.910818 31 32 33 34 35 31 H 0.000000 32 H 2.474439 0.000000 33 H 4.290615 2.483882 0.000000 34 H 10.345951 9.262769 7.361879 0.000000 35 H 10.843346 9.511148 7.335459 1.761072 0.000000 36 H 10.418396 9.460096 7.346624 1.761617 1.763708 37 H 5.899339 4.336513 2.780516 5.037598 5.358386 38 H 6.754597 4.759628 2.763431 5.505330 5.254769 39 H 7.155895 5.237088 3.893145 5.249382 5.390694 36 37 38 39 36 H 0.000000 37 H 5.533982 0.000000 38 H 5.821067 1.773188 0.000000 39 H 6.081464 1.774884 1.772832 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2784972 0.2147951 0.1459826 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2040.8419894063 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2040.8111919339 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46580589 A.U. after 6 cycles Convg = 0.6397D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13756153D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055848 0.000021990 0.000018110 2 16 0.000450551 -0.000091522 -0.000669654 3 7 0.000087607 0.000207501 -0.000612928 4 6 -0.000000879 0.000244192 -0.000524748 5 6 0.000016145 0.000152716 -0.000526929 6 13 -0.000670204 -0.000886437 0.000032886 7 8 0.000036026 0.000023271 -0.000353478 8 6 0.000308870 0.000026165 -0.000080050 9 6 0.000304858 0.000078710 0.000012979 10 6 -0.000058857 0.000126454 0.000214745 11 6 -0.000451090 0.000116002 0.000338861 12 6 -0.000450310 0.000062115 0.000244363 13 6 0.000257823 0.000154535 -0.000397844 14 6 0.000331383 0.000191591 0.000022031 15 6 0.000155098 0.000230070 0.000292523 16 6 -0.000106924 0.000135260 0.000053863 17 6 -0.000180864 0.000089761 -0.000380400 18 6 -0.000198537 -0.000225626 -0.000405896 19 8 -0.000411377 -0.000481859 0.000130446 20 6 0.000979311 0.000422963 0.002249274 21 7 0.000109664 -0.000674854 0.000364963 22 6 -0.000336456 -0.000036057 0.000071565 23 1 0.000001297 0.000032371 -0.000029530 24 1 0.000052463 -0.000000668 -0.000021805 25 1 0.000051502 0.000006936 -0.000006958 26 1 -0.000003490 0.000014890 0.000024139 27 1 -0.000064804 0.000013413 0.000044794 28 1 -0.000063724 0.000003258 0.000032019 29 1 0.000035244 0.000011510 -0.000051497 30 1 0.000047005 0.000018940 0.000014097 31 1 0.000017670 0.000028461 0.000058246 32 1 -0.000023165 0.000011200 0.000020684 33 1 -0.000035227 0.000005329 -0.000046927 34 1 0.000004150 -0.000016580 -0.000032995 35 1 -0.000047298 -0.000018431 -0.000060307 36 1 0.000005282 -0.000013081 -0.000054039 37 1 -0.000033829 -0.000023248 -0.000013048 38 1 -0.000037740 0.000031737 -0.000013405 39 1 -0.000021326 0.000007021 0.000041852 ------------------------------------------------------------------- Cartesian Forces: Max 0.002249274 RMS 0.000325228 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000274 Magnitude of corrector gradient = 0.0035195484 Magnitude of analytic gradient = 0.0035178754 Magnitude of difference = 0.0001742283 Angle between gradients (degrees)= 2.8371 Pt 77 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17216 NET REACTION COORDINATE UP TO THIS POINT = 6.20458 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.865169 -1.402407 -0.608239 2 16 0 1.165786 -0.020008 -1.517977 3 7 0 -0.492022 -0.016594 -1.186758 4 6 0 -1.003320 -0.798656 -0.311704 5 6 0 -2.436460 -0.808911 -0.043886 6 13 0 1.252610 2.545425 0.444609 7 8 0 1.740544 1.217474 -0.830149 8 6 0 1.729036 -2.657823 -1.193962 9 6 0 2.267990 -3.761972 -0.550564 10 6 0 2.948004 -3.596975 0.651967 11 6 0 3.084758 -2.334847 1.217560 12 6 0 2.536869 -1.221681 0.591278 13 6 0 -2.935016 -1.692052 0.915665 14 6 0 -4.299022 -1.754421 1.160075 15 6 0 -5.164293 -0.930210 0.450879 16 6 0 -4.669070 -0.033551 -0.493618 17 6 0 -3.309585 0.030239 -0.742458 18 6 0 2.933594 3.233244 1.142290 19 8 0 0.143389 3.611972 -0.325168 20 6 0 -0.292954 0.611271 2.237879 21 7 0 0.315694 1.405340 1.631026 22 6 0 -1.177440 3.402982 -0.720347 23 1 0 -0.399886 -1.509923 0.258873 24 1 0 1.210946 -2.771849 -2.140935 25 1 0 2.167044 -4.745930 -0.992268 26 1 0 3.378430 -4.458876 1.148245 27 1 0 3.614494 -2.212212 2.154335 28 1 0 2.629423 -0.233774 1.023657 29 1 0 -2.249250 -2.316021 1.478248 30 1 0 -4.685679 -2.439730 1.904654 31 1 0 -6.230952 -0.980206 0.638494 32 1 0 -5.348159 0.613950 -1.035356 33 1 0 -2.905425 0.721424 -1.472176 34 1 0 2.759046 3.963740 1.939213 35 1 0 3.520975 3.736486 0.367773 36 1 0 3.562451 2.441359 1.564223 37 1 0 -1.735306 2.774936 -0.008404 38 1 0 -1.233500 2.911911 -1.703634 39 1 0 -1.699918 4.363560 -0.799077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796605 0.000000 3 N 2.794908 1.690575 0.000000 4 C 2.946299 2.601232 1.280144 0.000000 5 C 4.378898 3.971334 2.390557 1.457986 0.000000 6 Al 4.131476 3.231212 3.502718 4.104158 5.009934 7 O 2.632214 1.528011 2.575741 3.444177 4.708695 8 C 1.392003 2.716671 3.450977 3.420622 4.700268 9 C 2.394397 4.019084 4.695771 4.420381 5.577557 10 C 2.752595 4.547488 5.294697 4.936822 6.103275 11 C 2.385452 4.064984 4.893709 4.627193 5.865456 12 C 1.386609 2.787982 3.713196 3.677943 5.030688 13 C 5.044596 5.053209 3.632570 2.456835 1.396150 14 C 6.422468 6.328055 4.798012 3.733801 2.410943 15 C 7.124467 6.691394 5.034547 4.232320 2.774991 16 C 6.677064 5.924106 4.234201 3.749160 2.405824 17 C 5.371087 4.542345 2.852764 2.488267 1.398042 18 C 5.069038 4.559147 5.265050 5.819760 6.825211 19 O 5.309298 3.957192 3.783196 4.557276 5.126299 20 C 4.100339 4.078345 3.487403 2.998814 3.437730 21 N 3.911345 3.559564 3.257944 3.220496 3.909295 22 C 5.688743 4.224190 3.518641 4.225052 4.447783 23 H 2.427739 2.797922 2.080473 1.093431 2.175021 24 H 2.156974 2.821833 3.376683 3.484617 4.642663 25 H 3.379017 4.859344 5.429096 5.108361 6.131216 26 H 3.836300 5.630993 6.337705 5.893080 6.968241 27 H 3.368639 4.928266 5.731240 5.422517 6.589042 28 H 2.147759 2.940720 3.830994 3.911407 5.208993 29 H 4.702825 5.090335 3.934142 2.656815 2.150191 30 H 7.092551 7.197854 5.745884 4.600558 3.393430 31 H 8.202425 7.764283 6.098805 5.316387 3.859165 32 H 7.502015 6.562492 4.899243 4.625663 3.389032 33 H 5.292978 4.138427 2.539813 2.697284 2.145196 34 H 6.007001 5.510072 6.015330 6.473210 7.328312 35 H 5.486575 4.818113 5.710193 6.441929 7.504740 36 H 4.730211 4.615441 5.481622 5.904496 7.009794 37 H 5.547379 4.301960 3.275197 3.660376 3.651963 38 H 5.423558 3.793045 3.064815 3.969731 4.248105 39 H 6.781788 5.286280 4.560160 5.231755 5.278945 6 7 8 9 10 6 Al 0.000000 7 O 1.904349 0.000000 8 C 5.475919 3.892353 0.000000 9 C 6.465650 5.015102 1.386931 0.000000 10 C 6.375456 5.180110 2.403194 1.391303 0.000000 11 C 5.269846 4.314974 2.785270 2.414551 1.389807 12 C 3.982703 2.933268 2.429441 2.798067 2.411377 13 C 5.976146 5.777030 5.209282 5.788407 6.189361 14 C 7.058412 7.019224 6.534150 7.076877 7.494836 15 C 7.297720 7.343729 7.294391 8.016270 8.541746 16 C 6.526689 6.539225 6.950759 7.875733 8.487059 17 C 5.343118 5.188548 5.728633 6.747372 7.366039 18 C 1.945652 3.062223 6.450868 7.227851 6.847811 19 O 1.720595 2.922248 6.525289 7.677225 7.796767 20 C 3.057047 3.730334 5.152956 5.784385 5.543308 21 N 1.893460 2.850065 5.146589 5.939015 5.736790 22 C 2.828015 3.647346 6.738343 7.952130 8.240263 23 H 4.383046 3.634020 2.821474 3.583919 3.964679 24 H 5.912713 4.232414 1.085439 2.151038 3.390944 25 H 7.487635 5.980834 2.143064 1.083266 2.152558 26 H 7.353533 6.230382 3.383818 2.145858 1.083712 27 H 5.580033 4.917476 3.868412 3.395778 2.149160 28 H 3.155132 2.516509 3.406544 3.880334 3.398643 29 H 6.079893 5.807990 4.804612 5.158712 5.416183 30 H 7.889663 7.883567 7.127241 7.491991 7.821864 31 H 8.274743 8.398301 8.338688 9.021314 9.544679 32 H 7.034987 7.117308 7.798484 8.797127 9.455436 33 H 4.928518 4.716280 5.742381 6.907563 7.577808 34 H 2.552413 4.030967 7.397486 8.131836 7.671840 35 H 2.563203 3.309134 6.821821 7.657688 7.361298 36 H 2.568995 3.248116 6.080350 6.680515 6.137690 37 H 3.030765 3.896471 6.551495 7.684496 7.935410 38 H 3.306055 3.532568 6.329165 7.624350 8.086992 39 H 3.683720 4.662147 7.823905 9.046012 9.331604 11 12 13 14 15 11 C 0.000000 12 C 1.389802 0.000000 13 C 6.061518 5.501636 0.000000 14 C 7.406781 6.880171 1.387133 0.000000 15 C 8.402835 7.707954 2.401272 1.389596 0.000000 16 C 8.267160 7.383374 2.782742 2.415167 1.393312 17 C 7.093865 6.125944 2.419910 2.789916 2.405505 18 C 5.570651 4.506369 7.664886 8.785661 9.131712 19 O 6.811484 5.471089 6.256910 7.123141 7.028880 20 C 4.596695 3.752187 3.746203 4.775640 5.412899 21 N 4.672009 3.593874 4.546723 5.612619 6.072709 22 C 7.405707 6.074863 5.632493 6.314987 6.003608 23 H 3.707064 2.969530 2.625153 4.009390 4.803385 24 H 3.870611 3.409704 5.262867 6.503198 7.124100 25 H 3.396890 3.881330 6.244790 7.442562 8.389929 26 H 2.145354 3.390851 6.897029 8.139870 9.269084 27 H 1.083147 2.141395 6.685877 7.988859 9.033958 28 H 2.158573 1.082348 5.753366 7.094669 7.845706 29 H 5.340408 4.989112 1.084486 2.148998 3.387246 30 H 7.801461 7.441358 2.145214 1.083305 2.149694 31 H 9.431481 8.771273 3.383305 2.145650 1.084187 32 H 9.213312 8.257673 3.866186 3.395554 2.151077 33 H 7.242773 6.136128 3.395222 3.873069 3.395367 34 H 6.348155 5.362357 8.090611 9.117058 9.431075 35 H 6.146016 5.059825 8.452752 9.588021 9.859960 36 H 4.812538 3.926360 7.728053 8.920239 9.421416 37 H 7.130630 5.880820 4.716693 5.334141 5.069221 38 H 7.396567 6.047222 5.563485 6.274784 5.903808 39 H 8.475176 7.146913 6.413755 6.929885 6.448897 16 17 18 19 20 16 C 0.000000 17 C 1.383542 0.000000 18 C 8.434965 7.265590 0.000000 19 O 6.039700 4.992592 3.175233 0.000000 20 C 5.198775 4.280196 4.299496 3.970366 0.000000 21 N 5.606460 4.546095 3.230092 2.953914 1.170157 22 C 4.904349 3.990229 4.516506 1.394430 4.162579 23 H 4.579503 3.441091 5.864311 5.183633 2.902993 24 H 6.692273 5.499331 7.057494 6.722340 5.734216 25 H 8.317910 7.271016 8.295249 8.625238 6.721983 26 H 9.329602 8.273842 7.704974 8.819014 6.353956 27 H 8.965247 7.833446 5.580398 7.219253 4.821534 28 H 7.457226 6.201668 3.482356 4.773830 3.275473 29 H 3.866970 3.400115 7.600598 6.642148 3.601830 30 H 3.397306 3.873188 9.529803 8.056991 5.358702 31 H 2.148793 3.385618 10.099301 7.915110 6.352217 32 H 1.083466 2.140629 8.954903 6.296794 6.022390 33 H 2.153603 1.083315 6.873049 4.355016 4.538903 34 H 8.779175 7.713111 1.095070 3.477474 4.543452 35 H 9.057152 7.850186 1.094598 3.450181 5.273549 36 H 8.838429 7.639317 1.095706 4.078004 4.320554 37 H 4.090233 3.248162 4.830400 2.080976 3.436220 38 H 4.684338 3.679405 5.056403 2.070285 4.659731 39 H 5.314485 4.622976 5.149364 2.046279 5.028153 21 22 23 24 25 21 N 0.000000 22 C 3.427678 0.000000 23 H 3.300548 5.069526 0.000000 24 H 5.698953 6.771336 3.153778 0.000000 25 H 6.938825 8.812734 4.315812 2.475996 0.000000 26 H 6.633434 9.276659 4.874729 4.285178 2.476218 27 H 4.923679 7.921921 4.494578 4.953744 4.291381 28 H 2.899816 5.546147 3.374932 4.297505 4.963598 29 H 4.522257 6.220096 2.357290 5.027845 5.613516 30 H 6.314521 7.303126 4.684139 7.158721 7.789130 31 H 7.038077 6.826183 5.867371 8.143529 9.347001 32 H 6.309923 5.027209 5.538165 7.463766 9.230843 33 H 4.524733 3.277488 3.775336 5.440102 7.473434 34 H 3.551107 4.783684 6.539372 8.025733 9.208822 35 H 4.159792 4.834287 6.550558 7.347671 8.696794 36 H 3.408699 5.348883 5.746015 6.814346 7.754995 37 H 2.961440 1.101144 4.496087 6.632866 8.529933 38 H 3.973628 1.100521 4.909069 6.202554 8.409059 39 H 4.326565 1.096309 6.107958 7.822262 9.898159 26 27 28 29 30 26 H 0.000000 27 H 2.472942 0.000000 28 H 4.292787 2.482542 0.000000 29 H 6.030880 5.903505 5.323895 0.000000 30 H 8.347393 8.307044 7.691107 2.476553 0.000000 31 H 10.232362 10.037352 8.900099 4.282936 2.474115 32 H 10.327393 9.924237 8.282511 4.950371 4.290396 33 H 8.555054 8.016679 6.146229 4.285048 4.956327 34 H 8.482318 6.238625 4.298158 8.045553 9.819855 35 H 8.233675 6.211888 4.121651 8.435727 10.385413 36 H 6.915211 4.691126 2.884283 7.511054 9.590234 37 H 8.933990 7.626889 5.400772 5.328426 6.289455 38 H 9.150498 8.040125 5.679404 6.203821 7.319655 39 H 10.364221 8.955802 6.572749 7.078473 7.906307 31 32 33 34 35 31 H 0.000000 32 H 2.474354 0.000000 33 H 4.290641 2.483810 0.000000 34 H 10.341883 9.262610 7.364538 0.000000 35 H 10.836076 9.506868 7.333118 1.761138 0.000000 36 H 10.415125 9.460244 7.349239 1.761737 1.763680 37 H 5.893251 4.333267 2.780058 5.040403 5.356731 38 H 6.753419 4.760004 2.765346 5.506097 5.251255 39 H 7.152112 5.236895 3.895056 5.247900 5.386324 36 37 38 39 36 H 0.000000 37 H 5.536303 0.000000 38 H 5.822496 1.773239 0.000000 39 H 6.080508 1.774864 1.772866 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2785016 0.2147367 0.1460851 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2040.7186464423 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2040.6878521304 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46596665 A.U. after 10 cycles Convg = 0.4814D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13794798D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044464 0.000015569 0.000004258 2 16 0.000421454 -0.000081590 -0.000643916 3 7 0.000083297 0.000170318 -0.000589262 4 6 0.000008576 0.000228261 -0.000507156 5 6 0.000015791 0.000161652 -0.000464091 6 13 -0.000613898 -0.000825097 0.000028648 7 8 0.000035447 0.000016098 -0.000316125 8 6 0.000318812 0.000028013 -0.000093580 9 6 0.000309863 0.000076880 0.000017364 10 6 -0.000073932 0.000132059 0.000217858 11 6 -0.000462595 0.000114016 0.000338732 12 6 -0.000449759 0.000065243 0.000224674 13 6 0.000243650 0.000179079 -0.000337436 14 6 0.000319586 0.000198447 0.000030100 15 6 0.000152942 0.000219594 0.000258537 16 6 -0.000081662 0.000133541 0.000050558 17 6 -0.000153526 0.000101829 -0.000332236 18 6 -0.000173422 -0.000207354 -0.000386415 19 8 -0.000451227 -0.000490469 0.000163566 20 6 0.001023915 0.000490447 0.001817295 21 7 0.000029740 -0.000794806 0.000452331 22 6 -0.000359929 -0.000059795 0.000077981 23 1 0.000009921 0.000059904 0.000018398 24 1 0.000051628 0.000000514 -0.000014116 25 1 0.000047409 0.000010628 -0.000001839 26 1 -0.000006278 0.000013666 0.000023056 27 1 -0.000063432 0.000010706 0.000032775 28 1 -0.000072044 0.000005256 0.000023722 29 1 0.000026897 0.000016253 -0.000036531 30 1 0.000039679 0.000019462 0.000009777 31 1 0.000024152 0.000021187 0.000040054 32 1 -0.000014030 0.000007624 0.000016159 33 1 -0.000024668 0.000004397 -0.000031385 34 1 0.000004728 -0.000017184 -0.000027383 35 1 -0.000044445 -0.000017718 -0.000037367 36 1 -0.000000714 -0.000007655 -0.000049260 37 1 -0.000031354 -0.000019404 -0.000020362 38 1 -0.000029617 0.000030935 0.000002390 39 1 -0.000016489 -0.000010505 0.000040225 ------------------------------------------------------------------- Cartesian Forces: Max 0.001817295 RMS 0.000300138 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.865177 -1.402407 -0.608281 2 16 0 1.165795 -0.020003 -1.518015 3 7 0 -0.492034 -0.016685 -1.186889 4 6 0 -1.003278 -0.798553 -0.311626 5 6 0 -2.436436 -0.808876 -0.043853 6 13 0 1.252605 2.545403 0.444595 7 8 0 1.740555 1.217475 -0.830160 8 6 0 1.729113 -2.657821 -1.194005 9 6 0 2.268038 -3.761951 -0.550552 10 6 0 2.947960 -3.596931 0.652021 11 6 0 3.084648 -2.334800 1.217608 12 6 0 2.536773 -1.221652 0.591277 13 6 0 -2.934995 -1.691952 0.915751 14 6 0 -4.299002 -1.754352 1.160094 15 6 0 -5.164261 -0.930205 0.450815 16 6 0 -4.669021 -0.033514 -0.493631 17 6 0 -3.309536 0.030289 -0.742416 18 6 0 2.933562 3.233237 1.142325 19 8 0 0.143245 3.611877 -0.325067 20 6 0 -0.292863 0.611198 2.237611 21 7 0 0.315804 1.405247 1.631070 22 6 0 -1.177552 3.402877 -0.720326 23 1 0 -0.399730 -1.509224 0.259597 24 1 0 1.211062 -2.771865 -2.140986 25 1 0 2.167118 -4.745917 -0.992228 26 1 0 3.378360 -4.458822 1.148337 27 1 0 3.614334 -2.212153 2.154398 28 1 0 2.629154 -0.233729 1.023655 29 1 0 -2.249249 -2.315862 1.478416 30 1 0 -4.685685 -2.439653 1.904662 31 1 0 -6.230923 -0.980285 0.638312 32 1 0 -5.348089 0.613976 -1.035399 33 1 0 -2.905322 0.721497 -1.472074 34 1 0 2.758955 3.963680 1.939281 35 1 0 3.521032 3.736517 0.367932 36 1 0 3.562348 2.441320 1.564280 37 1 0 -1.735489 2.774902 -0.008394 38 1 0 -1.233519 2.911727 -1.703554 39 1 0 -1.700005 4.363435 -0.799171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796605 0.000000 3 N 2.794899 1.690578 0.000000 4 C 2.946299 2.601228 1.280146 0.000000 5 C 4.378896 3.971340 2.390563 1.457995 0.000000 6 Al 4.131464 3.231205 3.502828 4.104013 5.009869 7 O 2.632213 1.528020 2.575822 3.444105 4.708675 8 C 1.391995 2.716687 3.450963 3.420735 4.700345 9 C 2.394384 4.019091 4.695736 4.420443 5.577586 10 C 2.752583 4.547480 5.294649 4.936781 6.103213 11 C 2.385442 4.064961 4.893661 4.627067 5.865329 12 C 1.386598 2.787948 3.713152 3.677799 5.030564 13 C 5.044617 5.053228 3.632585 2.456858 1.396147 14 C 6.422471 6.328052 4.798002 3.733807 2.410927 15 C 7.124441 6.691365 5.034510 4.232308 2.774968 16 C 6.677033 5.924072 4.234160 3.749145 2.405810 17 C 5.371058 4.542320 2.852731 2.488249 1.398031 18 C 5.069049 4.559164 5.265163 5.819623 6.825142 19 O 5.309266 3.957182 3.783223 4.557037 5.126098 20 C 4.100103 4.078091 3.487278 2.998450 3.437527 21 N 3.911288 3.559573 3.258127 3.220370 3.909288 22 C 5.688718 4.224180 3.518667 4.224857 4.447613 23 H 2.427844 2.797955 2.080509 1.093444 2.175027 24 H 2.156958 2.821859 3.376663 3.484798 4.642794 25 H 3.379000 4.859357 5.429053 5.108455 6.131265 26 H 3.836288 5.630984 6.337651 5.893031 6.968162 27 H 3.368625 4.928233 5.731190 5.422350 6.588878 28 H 2.147716 2.940610 3.830853 3.911082 5.208701 29 H 4.702894 5.090392 3.934193 2.656864 2.150198 30 H 7.092571 7.197863 5.745883 4.600572 3.393416 31 H 8.202379 7.764233 6.098748 5.316360 3.859127 32 H 7.501963 6.562434 4.899179 4.625632 3.389011 33 H 5.292899 4.138349 2.539725 2.697214 2.145160 34 H 6.006979 5.510062 6.015412 6.473009 7.328178 35 H 5.486655 4.818234 5.710402 6.441896 7.504770 36 H 4.730185 4.615422 5.481673 5.904299 7.009656 37 H 5.547484 4.302081 3.275361 3.660282 3.651856 38 H 5.423403 3.792912 3.064693 3.969465 4.247882 39 H 6.781732 5.286216 4.560150 5.231562 5.278791 6 7 8 9 10 6 Al 0.000000 7 O 1.904334 0.000000 8 C 5.475912 3.892356 0.000000 9 C 6.465611 5.015088 1.386930 0.000000 10 C 6.375383 5.180076 2.403191 1.391296 0.000000 11 C 5.269754 4.314927 2.785263 2.414539 1.389801 12 C 3.982626 2.933222 2.429429 2.798054 2.411371 13 C 5.976049 5.777001 5.209402 5.788479 6.189317 14 C 7.058341 7.019196 6.534234 7.076918 7.494778 15 C 7.297675 7.343698 7.294429 8.016270 8.541665 16 C 6.526618 6.539181 6.950800 7.875739 8.486981 17 C 5.343025 5.188499 5.728686 6.747386 7.365964 18 C 1.945651 3.062231 6.450868 7.227822 6.847758 19 O 1.720590 2.922273 6.525270 7.677169 7.796668 20 C 3.056882 3.730091 5.152753 5.784159 5.543048 21 N 1.893483 2.850057 5.146553 5.938908 5.736598 22 C 2.828068 3.647381 6.738333 7.952086 8.240175 23 H 4.382287 3.633631 2.822092 3.584425 3.964788 24 H 5.912723 4.232430 1.085429 2.151035 3.390934 25 H 7.487599 5.980825 2.143060 1.083260 2.152542 26 H 7.353452 6.230346 3.383812 2.145849 1.083712 27 H 5.579922 4.917416 3.868395 3.395753 2.149140 28 H 3.154960 2.516393 3.406510 3.880320 3.398657 29 H 6.079775 5.807971 4.804803 5.158853 5.416184 30 H 7.889605 7.883552 7.127339 7.492049 7.821824 31 H 8.274732 8.398274 8.338686 9.021274 9.544575 32 H 7.034910 7.117247 7.798500 8.797113 9.455345 33 H 4.928348 4.716166 5.742395 6.907544 7.577698 34 H 2.552388 4.030953 7.397454 8.131767 7.671740 35 H 2.563277 3.309243 6.821889 7.657716 7.361288 36 H 2.568938 3.248087 6.080307 6.680443 6.137602 37 H 3.030936 3.896634 6.551612 7.684569 7.935433 38 H 3.305988 3.532481 6.329036 7.624192 8.086788 39 H 3.683762 4.662132 7.823859 9.045942 9.331503 11 12 13 14 15 11 C 0.000000 12 C 1.389804 0.000000 13 C 6.061391 5.501519 0.000000 14 C 7.406653 6.880054 1.387124 0.000000 15 C 8.402699 7.707826 2.401261 1.389593 0.000000 16 C 8.267021 7.383235 2.782737 2.415162 1.393304 17 C 7.093724 6.125799 2.419900 2.789899 2.405484 18 C 5.570595 4.506344 7.664775 8.785576 9.131657 19 O 6.811363 5.470984 6.256660 7.122898 7.028664 20 C 4.596400 3.751879 3.746022 4.775565 5.412863 21 N 4.671766 3.593671 4.546649 5.612604 6.072763 22 C 7.405597 6.074766 5.632286 6.314780 6.003417 23 H 3.706784 2.969134 2.625166 4.009403 4.803393 24 H 3.870595 3.409683 5.263045 6.503328 7.124176 25 H 3.396869 3.881311 6.244889 7.442625 8.389943 26 H 2.145352 3.390849 6.896964 8.139790 9.268983 27 H 1.083137 2.141396 6.685698 7.988687 9.033787 28 H 2.158608 1.082348 5.753070 7.094382 7.845415 29 H 5.340303 4.989020 1.084482 2.148979 3.387226 30 H 7.801353 7.441263 2.145208 1.083301 2.149684 31 H 9.431339 8.771143 3.383280 2.145636 1.084173 32 H 9.213163 8.257521 3.866176 3.395549 2.151074 33 H 7.242588 6.135931 3.395192 3.873046 3.395353 34 H 6.348050 5.362290 8.090418 9.116896 9.430959 35 H 6.145996 5.059851 8.452731 9.588018 9.859993 36 H 4.812453 3.926310 7.727872 8.920082 9.421289 37 H 7.130628 5.880839 4.716530 5.333959 5.069041 38 H 7.396337 6.046998 5.563241 6.274549 5.903599 39 H 8.475060 7.146805 6.413570 6.929706 6.448733 16 17 18 19 20 16 C 0.000000 17 C 1.383534 0.000000 18 C 8.434885 7.265493 0.000000 19 O 6.039470 4.992358 3.175292 0.000000 20 C 5.198664 4.279992 4.299367 3.970086 0.000000 21 N 5.606503 4.546101 3.230027 2.953891 1.169992 22 C 4.904134 3.990011 4.516581 1.394423 4.162396 23 H 4.579511 3.441090 5.863529 5.182888 2.901750 24 H 6.692363 5.499443 7.057506 6.722348 5.734023 25 H 8.317940 7.271058 8.295218 8.625189 6.721759 26 H 9.329510 8.273755 7.704911 8.818905 6.353700 27 H 8.965071 7.833266 5.580324 7.219109 4.821247 28 H 7.456917 6.201350 3.482327 4.773624 3.275022 29 H 3.866960 3.400107 7.600460 6.641888 3.601598 30 H 3.397292 3.873167 9.529730 8.056753 5.358678 31 H 2.148769 3.385583 10.099286 7.914926 6.352254 32 H 1.083462 2.140614 8.954817 6.296565 6.022285 33 H 2.153608 1.083309 6.872881 4.354731 4.538599 34 H 8.779035 7.712953 1.095068 3.477496 4.543317 35 H 9.057173 7.850200 1.094576 3.450395 5.273434 36 H 8.838283 7.639156 1.095697 4.078003 4.320344 37 H 4.090021 3.247971 4.830554 2.080973 3.436179 38 H 4.684126 3.679173 5.056378 2.070245 4.659405 39 H 5.314280 4.622765 5.149436 2.046260 5.028059 21 22 23 24 25 21 N 0.000000 22 C 3.427784 0.000000 23 H 3.299556 5.068924 0.000000 24 H 5.698962 6.771351 3.154634 0.000000 25 H 6.938723 8.812694 4.316475 2.475998 0.000000 26 H 6.633218 9.276559 4.874828 4.285167 2.476196 27 H 4.923388 7.921791 4.494117 4.953718 4.291346 28 H 2.899445 5.545934 3.374138 4.297450 4.963577 29 H 4.522107 6.219886 2.357309 5.028098 5.613693 30 H 6.314507 7.302925 4.684159 7.158859 7.789206 31 H 7.038179 6.826021 5.867369 8.143549 9.346964 32 H 6.309981 5.026989 5.538164 7.463826 9.230853 33 H 4.524674 3.277211 3.775288 5.440188 7.473454 34 H 3.550995 4.783733 6.538449 8.025717 9.208751 35 H 4.159786 4.834492 6.549954 7.347766 8.696827 36 H 3.408513 5.348895 5.745177 6.814312 7.754919 37 H 2.961689 1.101132 4.495532 6.633004 8.530005 38 H 3.973614 1.100499 4.908562 6.202463 8.408914 39 H 4.326712 1.096287 6.107358 7.822230 9.898090 26 27 28 29 30 26 H 0.000000 27 H 2.472927 0.000000 28 H 4.292816 2.482603 0.000000 29 H 6.030855 5.903331 5.323617 0.000000 30 H 8.347328 8.306891 7.690847 2.476535 0.000000 31 H 10.232237 10.037186 8.899820 4.282904 2.474098 32 H 10.327289 9.924054 8.282193 4.950356 4.290384 33 H 8.554936 8.016453 6.145856 4.285018 4.956300 34 H 8.482205 6.238498 4.298077 8.045319 9.819702 35 H 8.233648 6.211830 4.121683 8.435675 10.385413 36 H 6.915116 4.691029 2.884271 7.510847 9.590089 37 H 8.933994 7.626860 5.400657 5.328268 6.289279 38 H 9.150285 8.039877 5.679068 6.203575 7.319423 39 H 10.364111 8.955675 6.572536 7.078282 7.906137 31 32 33 34 35 31 H 0.000000 32 H 2.474343 0.000000 33 H 4.290619 2.483819 0.000000 34 H 10.341819 9.262473 7.364315 0.000000 35 H 10.836140 9.506887 7.333075 1.761108 0.000000 36 H 10.415035 9.460096 7.349014 1.761717 1.763658 37 H 5.893097 4.333039 2.779810 5.040501 5.356989 38 H 6.753232 4.759809 2.765071 5.506061 5.251389 39 H 7.151987 5.236675 3.894779 5.247976 5.386500 36 37 38 39 36 H 0.000000 37 H 5.536394 0.000000 38 H 5.822403 1.773207 0.000000 39 H 6.080525 1.774830 1.772843 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2785096 0.2147395 0.1460888 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2040.7384824822 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2040.7076868005 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46596690 A.U. after 7 cycles Convg = 0.6841D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13797473D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048237 0.000019404 0.000004671 2 16 0.000424178 -0.000082014 -0.000646566 3 7 0.000078818 0.000159696 -0.000607411 4 6 0.000014907 0.000254956 -0.000450035 5 6 0.000028181 0.000163747 -0.000462983 6 13 -0.000614492 -0.000823405 0.000031839 7 8 0.000030712 0.000016696 -0.000315283 8 6 0.000317306 0.000024504 -0.000091153 9 6 0.000306018 0.000078670 0.000013927 10 6 -0.000071237 0.000129969 0.000219046 11 6 -0.000461227 0.000119192 0.000336947 12 6 -0.000450630 0.000065264 0.000229581 13 6 0.000248368 0.000176065 -0.000338375 14 6 0.000314370 0.000196423 0.000028397 15 6 0.000154410 0.000218359 0.000258393 16 6 -0.000083126 0.000134483 0.000045958 17 6 -0.000150471 0.000099095 -0.000339398 18 6 -0.000183073 -0.000208510 -0.000378567 19 8 -0.000444222 -0.000488528 0.000166620 20 6 0.000840197 0.000249626 0.002011669 21 7 0.000214657 -0.000550397 0.000259926 22 6 -0.000352257 -0.000065578 0.000081993 23 1 0.000001006 0.000042547 -0.000017373 24 1 0.000050032 -0.000000871 -0.000020071 25 1 0.000047574 0.000006832 -0.000005104 26 1 -0.000005761 0.000013944 0.000023681 27 1 -0.000062319 0.000012595 0.000039874 28 1 -0.000064619 0.000003127 0.000027491 29 1 0.000030413 0.000014750 -0.000037303 30 1 0.000039412 0.000018067 0.000012224 31 1 0.000014741 0.000022588 0.000044919 32 1 -0.000017068 0.000009655 0.000015855 33 1 -0.000026343 0.000006709 -0.000036812 34 1 0.000003619 -0.000015909 -0.000025372 35 1 -0.000039256 -0.000013336 -0.000048978 36 1 0.000003763 -0.000012172 -0.000047165 37 1 -0.000033010 -0.000024054 -0.000013169 38 1 -0.000033224 0.000026116 -0.000010413 39 1 -0.000022110 0.000001695 0.000038518 ------------------------------------------------------------------- Cartesian Forces: Max 0.002011669 RMS 0.000296796 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000084 Magnitude of corrector gradient = 0.0032015675 Magnitude of analytic gradient = 0.0032103350 Magnitude of difference = 0.0000847616 Angle between gradients (degrees)= 1.5068 Pt 78 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.865182 -1.402407 -0.608311 2 16 0 1.165806 -0.020003 -1.518045 3 7 0 -0.492042 -0.016759 -1.186983 4 6 0 -1.003238 -0.798466 -0.311539 5 6 0 -2.436403 -0.808829 -0.043799 6 13 0 1.252611 2.545393 0.444584 7 8 0 1.740556 1.217469 -0.830160 8 6 0 1.729173 -2.657823 -1.194040 9 6 0 2.268075 -3.761939 -0.550545 10 6 0 2.947921 -3.596903 0.652067 11 6 0 3.084557 -2.334769 1.217654 12 6 0 2.536698 -1.221635 0.591285 13 6 0 -2.934977 -1.691873 0.915831 14 6 0 -4.298995 -1.754302 1.160105 15 6 0 -5.164241 -0.930201 0.450756 16 6 0 -4.668978 -0.033488 -0.493654 17 6 0 -3.309485 0.030331 -0.742382 18 6 0 2.933549 3.233236 1.142363 19 8 0 0.143134 3.611806 -0.324983 20 6 0 -0.292825 0.611091 2.237457 21 7 0 0.315889 1.405185 1.631007 22 6 0 -1.177637 3.402783 -0.720301 23 1 0 -0.399658 -1.508959 0.259863 24 1 0 1.211136 -2.771884 -2.141027 25 1 0 2.167156 -4.745914 -0.992204 26 1 0 3.378302 -4.458792 1.148405 27 1 0 3.614231 -2.212110 2.154448 28 1 0 2.629038 -0.233706 1.023651 29 1 0 -2.249258 -2.315729 1.478588 30 1 0 -4.685718 -2.439607 1.904650 31 1 0 -6.230921 -0.980359 0.638136 32 1 0 -5.348023 0.613985 -1.035467 33 1 0 -2.905221 0.721561 -1.471988 34 1 0 2.758881 3.963627 1.939361 35 1 0 3.521120 3.736567 0.368084 36 1 0 3.562283 2.441294 1.564356 37 1 0 -1.735606 2.774856 -0.008355 38 1 0 -1.233536 2.911561 -1.703498 39 1 0 -1.700081 4.363335 -0.799249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796604 0.000000 3 N 2.794886 1.690583 0.000000 4 C 2.946294 2.601233 1.280152 0.000000 5 C 4.378886 3.971342 2.390562 1.457997 0.000000 6 Al 4.131460 3.231208 3.502920 4.103897 5.009805 7 O 2.632204 1.528025 2.575876 3.444034 4.708634 8 C 1.391994 2.716700 3.450951 3.420831 4.700410 9 C 2.394380 4.019097 4.695708 4.420496 5.577612 10 C 2.752579 4.547476 5.294609 4.936744 6.103157 11 C 2.385440 4.064947 4.893619 4.626956 5.865215 12 C 1.386594 2.787928 3.713116 3.677677 5.030455 13 C 5.044634 5.053248 3.632598 2.456874 1.396149 14 C 6.422477 6.328059 4.797997 3.733815 2.410924 15 C 7.124423 6.691348 5.034483 4.232304 2.774963 16 C 6.677000 5.924041 4.234121 3.749134 2.405809 17 C 5.371023 4.542292 2.852696 2.488234 1.398028 18 C 5.069068 4.559194 5.265262 5.819513 6.825075 19 O 5.309242 3.957181 3.783249 4.556846 5.125923 20 C 4.099947 4.077950 3.487215 2.998152 3.437328 21 N 3.911192 3.559501 3.258181 3.220195 3.909212 22 C 5.688685 4.224166 3.518678 4.224689 4.447452 23 H 2.427876 2.797968 2.080519 1.093439 2.175022 24 H 2.156957 2.821881 3.376645 3.484947 4.642896 25 H 3.378994 4.859367 5.429013 5.108527 6.131301 26 H 3.836284 5.630981 6.337606 5.892988 6.968096 27 H 3.368624 4.928217 5.731160 5.422222 6.588752 28 H 2.147706 2.940568 3.830810 3.910897 5.208542 29 H 4.702970 5.090465 3.934252 2.656917 2.150217 30 H 7.092605 7.197892 5.745895 4.600598 3.393421 31 H 8.202355 7.764210 6.098714 5.316356 3.859122 32 H 7.501909 6.562377 4.899118 4.625608 3.389003 33 H 5.292819 4.138273 2.539642 2.697159 2.145137 34 H 6.006967 5.510068 6.015479 6.472837 7.328044 35 H 5.486759 4.818381 5.710617 6.441911 7.504821 36 H 4.730187 4.615439 5.481736 5.904151 7.009543 37 H 5.547536 4.302161 3.275474 3.660180 3.651736 38 H 5.423266 3.792796 3.064582 3.969243 4.247681 39 H 6.781692 5.286173 4.560145 5.231409 5.278652 6 7 8 9 10 6 Al 0.000000 7 O 1.904323 0.000000 8 C 5.475916 3.892355 0.000000 9 C 6.465593 5.015074 1.386930 0.000000 10 C 6.375338 5.180049 2.403192 1.391296 0.000000 11 C 5.269691 4.314890 2.785264 2.414537 1.389799 12 C 3.982576 2.933186 2.429427 2.798049 2.411368 13 C 5.975985 5.776969 5.209502 5.788539 6.189281 14 C 7.058306 7.019171 6.534306 7.076959 7.494737 15 C 7.297657 7.343668 7.294463 8.016276 8.541604 16 C 6.526572 6.539133 6.950828 7.875740 8.486916 17 C 5.342953 5.188441 5.728721 6.747392 7.365898 18 C 1.945655 3.062253 6.450882 7.227813 6.847730 19 O 1.720584 2.922295 6.525260 7.677133 7.796598 20 C 3.056844 3.729961 5.152615 5.783991 5.542843 21 N 1.893443 2.849958 5.146484 5.938802 5.736445 22 C 2.828106 3.647399 6.738317 7.952044 8.240099 23 H 4.381996 3.633467 2.822347 3.584617 3.964798 24 H 5.912744 4.232446 1.085429 2.151038 3.390937 25 H 7.487584 5.980818 2.143057 1.083260 2.152544 26 H 7.353403 6.230319 3.383809 2.145842 1.083712 27 H 5.579849 4.917372 3.868395 3.395747 2.149133 28 H 3.154879 2.516332 3.406502 3.880312 3.398655 29 H 6.079701 5.807962 4.804985 5.158992 5.416199 30 H 7.889599 7.883552 7.127434 7.492114 7.821812 31 H 8.274759 8.398261 8.338695 9.021257 9.544508 32 H 7.034861 7.117184 7.798498 8.797091 9.455265 33 H 4.928203 4.716049 5.742395 6.907520 7.577600 34 H 2.552370 4.030957 7.397439 8.131722 7.671667 35 H 2.563372 3.309387 6.821988 7.657780 7.361317 36 H 2.568912 3.248098 6.080299 6.680411 6.137552 37 H 3.031048 3.896733 6.551683 7.684604 7.935421 38 H 3.305944 3.532407 6.328920 7.624054 8.086618 39 H 3.683806 4.662126 7.823829 9.045894 9.331433 11 12 13 14 15 11 C 0.000000 12 C 1.389803 0.000000 13 C 6.061287 5.501426 0.000000 14 C 7.406558 6.879971 1.387124 0.000000 15 C 8.402596 7.707734 2.401262 1.389593 0.000000 16 C 8.266908 7.383126 2.782741 2.415162 1.393302 17 C 7.093604 6.125679 2.419899 2.789893 2.405478 18 C 5.570561 4.506335 7.664699 8.785531 9.131634 19 O 6.811273 5.470910 6.256468 7.122718 7.028501 20 C 4.596172 3.751662 3.745838 4.775476 5.412816 21 N 4.671578 3.593494 4.546578 5.612598 6.072795 22 C 7.405503 6.074685 5.632112 6.314613 6.003261 23 H 3.706627 2.968937 2.625185 4.009421 4.803400 24 H 3.870596 3.409680 5.263179 6.503421 7.124224 25 H 3.396869 3.881306 6.244960 7.442666 8.389945 26 H 2.145357 3.390850 6.896914 8.139735 9.268911 27 H 1.083136 2.141400 6.685577 7.988583 9.033683 28 H 2.158611 1.082346 5.752925 7.094257 7.845287 29 H 5.340228 4.988960 1.084483 2.148966 3.387219 30 H 7.801290 7.441215 2.145219 1.083303 2.149674 31 H 9.431246 8.771063 3.383284 2.145641 1.084173 32 H 9.213041 8.257401 3.866178 3.395553 2.151080 33 H 7.242429 6.135764 3.395177 3.873038 3.395355 34 H 6.347969 5.362240 8.090260 9.116774 9.430873 35 H 6.146012 5.059908 8.452761 9.588072 9.860073 36 H 4.812401 3.926289 7.727745 8.919985 9.421216 37 H 7.130592 5.880825 4.716384 5.333811 5.068903 38 H 7.396150 6.046819 5.563038 6.274356 5.903422 39 H 8.474978 7.146732 6.413424 6.929568 6.448600 16 17 18 19 20 16 C 0.000000 17 C 1.383532 0.000000 18 C 8.434835 7.265420 0.000000 19 O 6.039291 4.992170 3.175348 0.000000 20 C 5.198573 4.279832 4.299345 3.969944 0.000000 21 N 5.606501 4.546046 3.229968 2.953798 1.169999 22 C 4.903956 3.989824 4.516648 1.394419 4.162304 23 H 4.579508 3.441076 5.863232 5.182557 2.901190 24 H 6.692413 5.499512 7.057537 6.722361 5.733894 25 H 8.317946 7.271074 8.295214 8.625156 6.721585 26 H 9.329436 8.273681 7.704878 8.818828 6.353496 27 H 8.964953 7.833135 5.580272 7.219008 4.821041 28 H 7.456765 6.201181 3.482313 4.773520 3.274796 29 H 3.866963 3.400116 7.600365 6.641692 3.601359 30 H 3.397286 3.873163 9.529715 8.056592 5.358641 31 H 2.148762 3.385574 10.099313 7.914806 6.352285 32 H 1.083460 2.140605 8.954767 6.296390 6.022215 33 H 2.153619 1.083307 6.872742 4.354493 4.538371 34 H 8.778928 7.712822 1.095073 3.477523 4.543267 35 H 9.057240 7.850253 1.094572 3.450607 5.273455 36 H 8.838190 7.639043 1.095699 4.078024 4.320250 37 H 4.089863 3.247816 4.830660 2.080962 3.436157 38 H 4.683940 3.678966 5.056382 2.070234 4.659209 39 H 5.314112 4.622590 5.149515 2.046257 5.028051 21 22 23 24 25 21 N 0.000000 22 C 3.427779 0.000000 23 H 3.299133 5.068647 0.000000 24 H 5.698913 6.771352 3.154981 0.000000 25 H 6.938619 8.812652 4.316721 2.475997 0.000000 26 H 6.633061 9.276476 4.874833 4.285164 2.476191 27 H 4.923197 7.921692 4.493905 4.953718 4.291341 28 H 2.899225 5.545827 3.373818 4.297439 4.963570 29 H 4.521991 6.219716 2.357369 5.028321 5.613851 30 H 6.314537 7.302775 4.684201 7.158966 7.789267 31 H 7.038276 6.825904 5.867379 8.143556 9.346930 32 H 6.309991 5.026813 5.538149 7.463842 9.230834 33 H 4.524541 3.276970 3.775232 5.440236 7.473452 34 H 3.550904 4.783777 6.538064 8.025720 9.208709 35 H 4.159786 4.834698 6.549790 7.347897 8.696900 36 H 3.408378 5.348921 5.744839 6.814322 7.754891 37 H 2.961780 1.101131 4.495306 6.633092 8.530035 38 H 3.973514 1.100499 4.908273 6.202371 8.408780 39 H 4.326770 1.096285 6.107099 7.822206 9.898039 26 27 28 29 30 26 H 0.000000 27 H 2.472927 0.000000 28 H 4.292821 2.482617 0.000000 29 H 6.030851 5.903222 5.323492 0.000000 30 H 8.347301 8.306823 7.690762 2.476532 0.000000 31 H 10.232156 10.037102 8.899718 4.282897 2.474089 32 H 10.327203 9.923929 8.282033 4.950358 4.290380 33 H 8.554834 8.016279 6.145631 4.285011 4.956293 34 H 8.482124 6.238398 4.298021 8.045128 9.819607 35 H 8.233663 6.211804 4.121728 8.435684 10.385487 36 H 6.915060 4.690957 2.884256 7.510701 9.590022 37 H 8.933970 7.626815 5.400612 5.328123 6.289148 38 H 9.150110 8.039689 5.678867 6.203380 7.319242 39 H 10.364037 8.955597 6.572445 7.078138 7.906018 31 32 33 34 35 31 H 0.000000 32 H 2.474346 0.000000 33 H 4.290621 2.483829 0.000000 34 H 10.341795 9.262376 7.364126 0.000000 35 H 10.836263 9.506954 7.333075 1.761100 0.000000 36 H 10.415010 9.460005 7.348842 1.761698 1.763659 37 H 5.893000 4.332884 2.779612 5.040555 5.357216 38 H 6.753084 4.759635 2.764820 5.506057 5.251556 39 H 7.151898 5.236498 3.894542 5.248056 5.386691 36 37 38 39 36 H 0.000000 37 H 5.536453 0.000000 38 H 5.822362 1.773209 0.000000 39 H 6.080571 1.774835 1.772845 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2785157 0.2147418 0.1460914 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2040.7513318441 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2040.7205351835 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46596693 A.U. after 6 cycles Convg = 0.6177D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13798327D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049265 0.000020263 0.000005698 2 16 0.000424537 -0.000083379 -0.000649408 3 7 0.000078962 0.000160565 -0.000604085 4 6 0.000014450 0.000255754 -0.000450845 5 6 0.000030512 0.000167240 -0.000457225 6 13 -0.000610673 -0.000818855 0.000026194 7 8 0.000029071 0.000016784 -0.000318447 8 6 0.000313186 0.000024386 -0.000089670 9 6 0.000302180 0.000078116 0.000013559 10 6 -0.000070888 0.000128534 0.000217648 11 6 -0.000457277 0.000118428 0.000335394 12 6 -0.000447039 0.000064191 0.000229705 13 6 0.000247463 0.000175285 -0.000336058 14 6 0.000311198 0.000195259 0.000026476 15 6 0.000152434 0.000217326 0.000254895 16 6 -0.000082422 0.000133571 0.000042713 17 6 -0.000148216 0.000098926 -0.000339038 18 6 -0.000183413 -0.000206815 -0.000371388 19 8 -0.000440429 -0.000483353 0.000164615 20 6 0.000851528 0.000264594 0.002005821 21 7 0.000198074 -0.000570524 0.000279846 22 6 -0.000349009 -0.000068197 0.000080638 23 1 0.000002095 0.000038333 -0.000021285 24 1 0.000051801 -0.000000912 -0.000020891 25 1 0.000049564 0.000007097 -0.000005570 26 1 -0.000005424 0.000014588 0.000024514 27 1 -0.000064249 0.000013355 0.000042173 28 1 -0.000064541 0.000003938 0.000029240 29 1 0.000032343 0.000014770 -0.000040687 30 1 0.000041788 0.000018682 0.000012732 31 1 0.000015308 0.000024322 0.000048412 32 1 -0.000018859 0.000010261 0.000016659 33 1 -0.000028718 0.000006729 -0.000040184 34 1 0.000003088 -0.000016549 -0.000027446 35 1 -0.000040902 -0.000014292 -0.000051932 36 1 0.000003777 -0.000012475 -0.000048953 37 1 -0.000034130 -0.000024222 -0.000012517 38 1 -0.000035219 0.000026213 -0.000010272 39 1 -0.000022686 0.000002064 0.000038970 ------------------------------------------------------------------- Cartesian Forces: Max 0.002005821 RMS 0.000296500 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000128 Magnitude of corrector gradient = 0.0031996941 Magnitude of analytic gradient = 0.0032071368 Magnitude of difference = 0.0000149629 Angle between gradients (degrees)= 0.2322 Pt 78 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.865179 -1.402408 -0.608289 2 16 0 1.165797 -0.020004 -1.518020 3 7 0 -0.492041 -0.016725 -1.186902 4 6 0 -1.003263 -0.798536 -0.311571 5 6 0 -2.436422 -0.808876 -0.043804 6 13 0 1.252620 2.545410 0.444580 7 8 0 1.740558 1.217477 -0.830170 8 6 0 1.729103 -2.657822 -1.194004 9 6 0 2.268016 -3.761952 -0.550543 10 6 0 2.947949 -3.596930 0.652019 11 6 0 3.084655 -2.334797 1.217592 12 6 0 2.536778 -1.221649 0.591262 13 6 0 -2.935009 -1.691933 0.915809 14 6 0 -4.299031 -1.754342 1.160087 15 6 0 -5.164269 -0.930223 0.450749 16 6 0 -4.668993 -0.033509 -0.493656 17 6 0 -3.309499 0.030301 -0.742378 18 6 0 2.933555 3.233248 1.142408 19 8 0 0.143227 3.611876 -0.325045 20 6 0 -0.292825 0.611200 2.237706 21 7 0 0.315797 1.405179 1.630909 22 6 0 -1.177552 3.402829 -0.720335 23 1 0 -0.399709 -1.509160 0.259694 24 1 0 1.210982 -2.771873 -2.140945 25 1 0 2.167019 -4.745927 -0.992182 26 1 0 3.378347 -4.458829 1.148323 27 1 0 3.614431 -2.212150 2.154328 28 1 0 2.629186 -0.233715 1.023603 29 1 0 -2.249309 -2.315806 1.478574 30 1 0 -4.685772 -2.439662 1.904611 31 1 0 -6.230956 -0.980399 0.638091 32 1 0 -5.348028 0.613964 -1.035483 33 1 0 -2.905214 0.721546 -1.471959 34 1 0 2.758836 3.963668 1.939373 35 1 0 3.521196 3.736555 0.368168 36 1 0 3.562250 2.441325 1.564495 37 1 0 -1.735529 2.775006 -0.008307 38 1 0 -1.233456 2.911474 -1.703464 39 1 0 -1.699977 4.363379 -0.799413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796604 0.000000 3 N 2.794888 1.690585 0.000000 4 C 2.946296 2.601240 1.280149 0.000000 5 C 4.378892 3.971349 2.390564 1.457996 0.000000 6 Al 4.131468 3.231204 3.502871 4.103992 5.009869 7 O 2.632215 1.528020 2.575851 3.444097 4.708677 8 C 1.391993 2.716686 3.450931 3.420738 4.700336 9 C 2.394381 4.019089 4.695700 4.420431 5.577560 10 C 2.752580 4.547476 5.294623 4.936759 6.103185 11 C 2.385438 4.064955 4.893650 4.627041 5.865309 12 C 1.386593 2.787940 3.713146 3.677774 5.030548 13 C 5.044652 5.053265 3.632604 2.456881 1.396150 14 C 6.422500 6.328075 4.798004 3.733823 2.410928 15 C 7.124442 6.691359 5.034491 4.232310 2.774970 16 C 6.677008 5.924043 4.234124 3.749134 2.405813 17 C 5.371027 4.542293 2.852697 2.488230 1.398029 18 C 5.069090 4.559221 5.265236 5.819611 6.825139 19 O 5.309274 3.957195 3.783267 4.557012 5.126084 20 C 4.100157 4.078171 3.487394 2.998482 3.437574 21 N 3.911156 3.559410 3.257986 3.220173 3.909145 22 C 5.688679 4.224141 3.518658 4.224800 4.447573 23 H 2.427861 2.797974 2.080511 1.093438 2.175019 24 H 2.156953 2.821855 3.376586 3.484760 4.642727 25 H 3.378994 4.859352 5.428984 5.108406 6.131187 26 H 3.836284 5.630980 6.337624 5.893008 6.968133 27 H 3.368622 4.928230 5.731215 5.422367 6.588914 28 H 2.147701 2.940582 3.830858 3.911061 5.208700 29 H 4.703011 5.090504 3.934276 2.656945 2.150229 30 H 7.092639 7.197917 5.745908 4.600612 3.393429 31 H 8.202376 7.764221 6.098722 5.316363 3.859131 32 H 7.501907 6.562368 4.899112 4.625601 3.389004 33 H 5.292803 4.138255 2.539627 2.697141 2.145130 34 H 6.006994 5.510080 6.015423 6.472923 7.328088 35 H 5.486784 4.818438 5.710642 6.442037 7.504924 36 H 4.730256 4.615520 5.481739 5.904256 7.009601 37 H 5.547600 4.302210 3.275532 3.660381 3.651948 38 H 5.423147 3.792673 3.064454 3.969198 4.247658 39 H 6.781678 5.286123 4.560105 5.231517 5.278780 6 7 8 9 10 6 Al 0.000000 7 O 1.904331 0.000000 8 C 5.475912 3.892357 0.000000 9 C 6.465610 5.015089 1.386929 0.000000 10 C 6.375383 5.180076 2.403187 1.391293 0.000000 11 C 5.269755 4.314925 2.785258 2.414534 1.389799 12 C 3.982626 2.933218 2.429425 2.798052 2.411372 13 C 5.976066 5.777027 5.209433 5.788492 6.189329 14 C 7.058374 7.019221 6.534249 7.076924 7.494797 15 C 7.297707 7.343705 7.294408 8.016242 8.541658 16 C 6.526608 6.539156 6.950765 7.875698 8.486952 17 C 5.342992 5.188465 5.728654 6.747344 7.365922 18 C 1.945669 3.062294 6.450910 7.227853 6.847775 19 O 1.720589 2.922288 6.525275 7.677169 7.796666 20 C 3.056938 3.730159 5.152798 5.784177 5.543048 21 N 1.893447 2.849928 5.146411 5.938782 5.736510 22 C 2.828060 3.647354 6.738285 7.952034 8.240129 23 H 4.382226 3.633606 2.822145 3.584455 3.964785 24 H 5.912713 4.232434 1.085428 2.151036 3.390932 25 H 7.487590 5.980827 2.143055 1.083259 2.152543 26 H 7.353458 6.230348 3.383804 2.145838 1.083712 27 H 5.579943 4.917414 3.868386 3.395739 2.149127 28 H 3.154954 2.516364 3.406497 3.880314 3.398662 29 H 6.079808 5.808048 4.804936 5.158961 5.416269 30 H 7.889685 7.883616 7.127386 7.492090 7.821890 31 H 8.274822 8.398303 8.338636 9.021220 9.544566 32 H 7.034886 7.117193 7.798428 8.797041 9.455291 33 H 4.928203 4.716041 5.742324 6.907465 7.577601 34 H 2.552362 4.030983 7.397468 8.131777 7.671746 35 H 2.563417 3.309448 6.822027 7.657814 7.361331 36 H 2.568937 3.248197 6.080382 6.680500 6.137630 37 H 3.030982 3.896734 6.551730 7.684674 7.935526 38 H 3.305853 3.532284 6.328773 7.623920 8.086518 39 H 3.683796 4.662073 7.823781 9.045878 9.331473 11 12 13 14 15 11 C 0.000000 12 C 1.389805 0.000000 13 C 6.061411 5.501541 0.000000 14 C 7.406690 6.880088 1.387127 0.000000 15 C 8.402716 7.707840 2.401267 1.389594 0.000000 16 C 8.267004 7.383215 2.782744 2.415162 1.393303 17 C 7.093685 6.125759 2.419900 2.789892 2.405480 18 C 5.570603 4.506363 7.664776 8.785594 9.131683 19 O 6.811362 5.470985 6.256648 7.122891 7.028658 20 C 4.596401 3.751902 3.746060 4.775640 5.412963 21 N 4.671705 3.593584 4.546560 5.612565 6.072727 22 C 7.405560 6.074728 5.632248 6.314747 6.003390 23 H 3.706756 2.969100 2.625193 4.009431 4.803405 24 H 3.870589 3.409675 5.263009 6.503263 7.124071 25 H 3.396866 3.881308 6.244838 7.442556 8.389841 26 H 2.145359 3.390854 6.896974 8.139811 9.268979 27 H 1.083134 2.141402 6.685785 7.988804 9.033886 28 H 2.158618 1.082346 5.753111 7.094443 7.845459 29 H 5.340379 4.989101 1.084484 2.148962 3.387220 30 H 7.801444 7.441349 2.145227 1.083303 2.149669 31 H 9.431375 8.771178 3.383294 2.145647 1.084175 32 H 9.213125 8.257478 3.866182 3.395556 2.151085 33 H 7.242476 6.135810 3.395174 3.873037 3.395361 34 H 6.348054 5.362296 8.090326 9.116821 9.430895 35 H 6.146008 5.059905 8.452868 9.588173 9.860170 36 H 4.812461 3.926341 7.727806 8.920029 9.421248 37 H 7.130714 5.880930 4.716597 5.334012 5.069094 38 H 7.396081 6.046746 5.563023 6.274354 5.903436 39 H 8.475056 7.146790 6.413586 6.929736 6.448755 16 17 18 19 20 16 C 0.000000 17 C 1.383532 0.000000 18 C 8.434877 7.265466 0.000000 19 O 6.039431 4.992310 3.175328 0.000000 20 C 5.198734 4.280031 4.299342 3.970125 0.000000 21 N 5.606401 4.545938 3.230035 2.953820 1.170054 22 C 4.904076 3.989940 4.516610 1.394421 4.162444 23 H 4.579505 3.441070 5.863469 5.182828 2.901704 24 H 6.692258 5.499357 7.057560 6.722340 5.734040 25 H 8.317841 7.270970 8.295257 8.625177 6.721742 26 H 9.329483 8.273713 7.704929 8.818906 6.353697 27 H 8.965122 7.833281 5.580317 7.219129 4.821298 28 H 7.456915 6.201320 3.482325 4.773616 3.275069 29 H 3.866968 3.400125 7.600466 6.641889 3.601593 30 H 3.397283 3.873163 9.529795 8.056780 5.358796 31 H 2.148762 3.385576 10.099377 7.914975 6.352429 32 H 1.083460 2.140601 8.954801 6.296513 6.022363 33 H 2.153625 1.083307 6.872757 4.354585 4.538543 34 H 8.778935 7.712837 1.095076 3.477465 4.543202 35 H 9.057336 7.850352 1.094573 3.450619 5.273498 36 H 8.838221 7.639086 1.095700 4.078023 4.320206 37 H 4.090053 3.248022 4.830577 2.080960 3.436281 38 H 4.683959 3.678967 5.056333 2.070231 4.659278 39 H 5.314242 4.622702 5.149513 2.046260 5.028222 21 22 23 24 25 21 N 0.000000 22 C 3.427688 0.000000 23 H 3.299326 5.068839 0.000000 24 H 5.698773 6.771276 3.154654 0.000000 25 H 6.938568 8.812620 4.316474 2.475995 0.000000 26 H 6.633151 9.276517 4.874826 4.285158 2.476187 27 H 4.923416 7.921791 4.494125 4.953708 4.291334 28 H 2.899407 5.545901 3.374096 4.297431 4.963572 29 H 4.522024 6.219859 2.357407 5.028174 5.613740 30 H 6.314539 7.302920 4.684221 7.158813 7.789160 31 H 7.038228 6.826046 5.867386 8.143394 9.346816 32 H 6.309880 5.026923 5.538140 7.463682 9.230722 33 H 4.524385 3.277046 3.775212 5.440092 7.473352 34 H 3.550979 4.783695 6.538316 8.025731 9.208762 35 H 4.159858 4.834713 6.550023 7.347951 8.696945 36 H 3.408441 5.348893 5.745081 6.814410 7.754989 37 H 2.961654 1.101128 4.495588 6.633095 8.530083 38 H 3.973305 1.100499 4.908271 6.202186 8.408623 39 H 4.326749 1.096284 6.107300 7.822098 9.897993 26 27 28 29 30 26 H 0.000000 27 H 2.472923 0.000000 28 H 4.292830 2.482630 0.000000 29 H 6.030931 5.903460 5.323703 0.000000 30 H 8.347397 8.307075 7.690968 2.476530 0.000000 31 H 10.232230 10.037322 8.899903 4.282901 2.474088 32 H 10.327239 9.924086 8.282169 4.950363 4.290380 33 H 8.554842 8.016377 6.145725 4.285016 4.956293 34 H 8.482217 6.238507 4.298077 8.045225 9.819676 35 H 8.233674 6.211776 4.121689 8.435806 10.385598 36 H 6.915139 4.690997 2.884269 7.510786 9.590077 37 H 8.934086 7.626977 5.400738 5.328335 6.289352 38 H 9.150016 8.039657 5.678830 6.203368 7.319244 39 H 10.364092 8.955730 6.572542 7.078312 7.906205 31 32 33 34 35 31 H 0.000000 32 H 2.474350 0.000000 33 H 4.290628 2.483832 0.000000 34 H 10.341832 9.262372 7.364103 0.000000 35 H 10.836374 9.507048 7.333151 1.761096 0.000000 36 H 10.415052 9.460031 7.348863 1.761685 1.763662 37 H 5.893197 4.333053 2.779773 5.040406 5.357189 38 H 6.753115 4.759669 2.764806 5.505976 5.251584 39 H 7.152073 5.236613 3.894594 5.248022 5.386725 36 37 38 39 36 H 0.000000 37 H 5.536381 0.000000 38 H 5.822318 1.773206 0.000000 39 H 6.080574 1.774835 1.772844 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2785107 0.2147398 0.1460892 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2040.7407357991 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2040.7099398482 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46596680 A.U. after 6 cycles Convg = 0.5033D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13800628D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049151 0.000020385 0.000003938 2 16 0.000421813 -0.000083449 -0.000647109 3 7 0.000078990 0.000159682 -0.000604853 4 6 0.000014833 0.000255517 -0.000453181 5 6 0.000028331 0.000165921 -0.000457607 6 13 -0.000609531 -0.000820425 0.000024118 7 8 0.000031831 0.000016810 -0.000318750 8 6 0.000311769 0.000023635 -0.000089188 9 6 0.000299699 0.000077873 0.000013464 10 6 -0.000070196 0.000128324 0.000218048 11 6 -0.000455611 0.000120072 0.000333479 12 6 -0.000446288 0.000064154 0.000229170 13 6 0.000245435 0.000176316 -0.000333760 14 6 0.000310842 0.000195768 0.000025314 15 6 0.000152547 0.000215315 0.000250865 16 6 -0.000081151 0.000133611 0.000042393 17 6 -0.000146993 0.000100143 -0.000335798 18 6 -0.000185893 -0.000207932 -0.000366893 19 8 -0.000441332 -0.000484420 0.000166515 20 6 0.000910079 0.000341789 0.001938730 21 7 0.000142499 -0.000644980 0.000345736 22 6 -0.000348016 -0.000068397 0.000079062 23 1 0.000004249 0.000040788 -0.000015552 24 1 0.000052453 -0.000001157 -0.000022445 25 1 0.000050557 0.000006589 -0.000006278 26 1 -0.000005345 0.000015003 0.000025104 27 1 -0.000065308 0.000013910 0.000044436 28 1 -0.000064335 0.000003654 0.000030163 29 1 0.000032876 0.000014880 -0.000042902 30 1 0.000043168 0.000019173 0.000013135 31 1 0.000017085 0.000025285 0.000050094 32 1 -0.000019372 0.000010604 0.000017528 33 1 -0.000030007 0.000006303 -0.000041449 34 1 0.000002847 -0.000016927 -0.000028549 35 1 -0.000042847 -0.000015706 -0.000053014 36 1 0.000003805 -0.000013067 -0.000050084 37 1 -0.000035153 -0.000024620 -0.000011824 38 1 -0.000036328 0.000026543 -0.000011170 39 1 -0.000022852 0.000003033 0.000039116 ------------------------------------------------------------------- Cartesian Forces: Max 0.001938730 RMS 0.000296284 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000220 Magnitude of corrector gradient = 0.0032052724 Magnitude of analytic gradient = 0.0032048004 Magnitude of difference = 0.0001606208 Angle between gradients (degrees)= 2.8717 Pt 78 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17220 NET REACTION COORDINATE UP TO THIS POINT = 6.37678 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.864766 -1.402241 -0.608255 2 16 0 1.167156 -0.020274 -1.520105 3 7 0 -0.491445 -0.015525 -1.191342 4 6 0 -1.003138 -0.796335 -0.315481 5 6 0 -2.436168 -0.807401 -0.047744 6 13 0 1.250281 2.542270 0.444709 7 8 0 1.740747 1.217568 -0.832173 8 6 0 1.731855 -2.657616 -1.194801 9 6 0 2.270672 -3.761277 -0.550438 10 6 0 2.947331 -3.595817 0.653924 11 6 0 3.080652 -2.333770 1.220528 12 6 0 2.532881 -1.221099 0.593262 13 6 0 -2.932862 -1.690404 0.912904 14 6 0 -4.296310 -1.752653 1.160330 15 6 0 -5.162937 -0.928334 0.452995 16 6 0 -4.669706 -0.032361 -0.493263 17 6 0 -3.310787 0.031169 -0.745299 18 6 0 2.931999 3.231452 1.139111 19 8 0 0.140345 3.608710 -0.323954 20 6 0 -0.285543 0.613436 2.254318 21 7 0 0.317290 1.401029 1.633262 22 6 0 -1.180608 3.402272 -0.719608 23 1 0 -0.399344 -1.505035 0.258034 24 1 0 1.216464 -2.771966 -2.143204 25 1 0 2.172283 -4.745190 -0.992822 26 1 0 3.377763 -4.457313 1.150901 27 1 0 3.607615 -2.210781 2.158817 28 1 0 2.622437 -0.233359 1.026671 29 1 0 -2.245975 -2.314271 1.474245 30 1 0 -4.681373 -2.437698 1.905966 31 1 0 -6.229154 -0.977764 0.643247 32 1 0 -5.349967 0.615013 -1.033679 33 1 0 -2.908253 0.722140 -1.476124 34 1 0 2.759361 3.961934 1.936440 35 1 0 3.516656 3.734977 0.362686 36 1 0 3.562761 2.440054 1.559114 37 1 0 -1.739010 2.772296 -0.009761 38 1 0 -1.237146 2.914600 -1.704553 39 1 0 -1.702349 4.363533 -0.794989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796654 0.000000 3 N 2.795479 1.690877 0.000000 4 C 2.945795 2.600686 1.280089 0.000000 5 C 4.377903 3.971317 2.390990 1.457869 0.000000 6 Al 4.128619 3.230176 3.500370 4.099033 5.005269 7 O 2.632284 1.527910 2.575306 3.442627 4.707701 8 C 1.392002 2.716668 3.453074 3.423121 4.702282 9 C 2.394401 4.019093 4.697947 4.423112 5.579644 10 C 2.752601 4.547519 5.296100 4.937919 6.103250 11 C 2.385492 4.065071 4.894002 4.626053 5.862902 12 C 1.386663 2.788101 3.712784 3.675550 5.027274 13 C 5.041249 5.051635 3.632299 2.456039 1.396153 14 C 6.419465 6.327348 4.798435 3.733302 2.411031 15 C 7.123163 6.692367 5.035862 4.232247 2.775002 16 C 6.677508 5.926509 4.236209 3.749531 2.405798 17 C 5.372131 4.544771 2.854790 2.488926 1.398121 18 C 5.065904 4.556295 5.262494 5.815859 6.821890 19 O 5.306984 3.956595 3.779762 4.551049 5.120230 20 C 4.108662 4.093677 3.508641 3.017659 3.455931 21 N 3.908632 3.561755 3.261759 3.220177 3.909537 22 C 5.689468 4.226891 3.518354 4.221743 4.444005 23 H 2.426358 2.796464 2.080339 1.093499 2.174591 24 H 2.156968 2.821789 3.379491 3.488599 4.646740 25 H 3.379018 4.859335 5.431813 5.112293 6.134915 26 H 3.836307 5.631019 6.339271 5.894517 6.968529 27 H 3.368672 4.928350 5.731057 5.420503 6.585264 28 H 2.147867 2.940972 3.829269 3.906803 5.203209 29 H 4.697530 5.087044 3.932933 2.655540 2.150181 30 H 7.088399 7.196332 5.745932 4.599816 3.393493 31 H 8.201095 7.765454 6.100240 5.316325 3.859175 32 H 7.503510 6.566055 4.901803 4.626298 3.389034 33 H 5.296027 4.142713 2.542875 2.698578 2.145374 34 H 6.004177 5.508248 6.014228 6.470600 7.326463 35 H 5.482926 4.813208 5.704923 6.435934 7.499185 36 H 4.726934 4.612345 5.480097 5.902182 7.008217 37 H 5.547265 4.304112 3.274828 3.656515 3.647150 38 H 5.427600 3.798444 3.066772 3.969298 4.246877 39 H 6.782575 5.289387 4.560651 5.229059 5.275929 6 7 8 9 10 6 Al 0.000000 7 O 1.904159 0.000000 8 C 5.473456 3.892124 0.000000 9 C 6.462679 5.014887 1.386937 0.000000 10 C 6.371802 5.180058 2.403203 1.391306 0.000000 11 C 5.265731 4.315197 2.785308 2.414574 1.389812 12 C 3.978703 2.933673 2.429485 2.798091 2.411376 13 C 5.969374 5.774446 5.209368 5.788493 6.186626 14 C 7.051465 7.017004 6.534859 7.077185 7.491597 15 C 7.292087 7.342848 7.296836 8.018166 8.540040 16 C 6.523401 6.539961 6.954431 7.878891 8.487255 17 C 5.340888 5.189710 5.732352 6.750800 7.367285 18 C 1.945596 3.059538 6.447373 7.224278 6.844504 19 O 1.720492 2.921837 6.523659 7.675044 7.793627 20 C 3.058405 3.741291 5.163923 5.791288 5.543514 21 N 1.893558 2.852764 5.145050 5.935795 5.731029 22 C 2.829215 3.649646 6.740215 7.953388 8.240128 23 H 4.374561 3.630579 2.825099 3.587930 3.965896 24 H 5.910968 4.232027 1.085437 2.151045 3.390952 25 H 7.484895 5.980511 2.143067 1.083267 2.152563 26 H 7.349766 6.230303 3.383820 2.145850 1.083713 27 H 5.575544 4.917804 3.868448 3.395809 2.149187 28 H 3.150494 2.517513 3.406625 3.880363 3.398620 29 H 6.072046 5.804085 4.802586 5.156866 5.411628 30 H 7.881616 7.880483 7.126894 7.491109 7.817030 31 H 8.268736 8.397361 8.341342 9.023296 9.542650 32 H 7.033009 7.119122 7.803093 8.801112 9.456439 33 H 4.929085 4.719463 5.747391 6.912250 7.580879 34 H 2.553043 4.029186 7.394517 8.128430 7.668101 35 H 2.562369 3.304375 6.817370 7.653764 7.358634 36 H 2.569029 3.245375 6.076389 6.676542 6.134318 37 H 3.032377 3.899006 6.552493 7.684885 7.934426 38 H 3.308360 3.536780 6.334383 7.629162 8.090599 39 H 3.684002 4.664053 7.826247 9.047499 9.331137 11 12 13 14 15 11 C 0.000000 12 C 1.389803 0.000000 13 C 6.055651 5.495158 0.000000 14 C 7.400061 6.873279 1.387114 0.000000 15 C 8.397686 7.702662 2.401146 1.389556 0.000000 16 C 8.264479 7.380440 2.782632 2.415202 1.393359 17 C 7.092807 6.124408 2.419975 2.790107 2.405622 18 C 5.567802 4.503605 7.659793 8.780103 9.127024 19 O 6.807635 5.467409 6.249403 7.115562 7.022338 20 C 4.591951 3.750752 3.757043 4.783455 5.423172 21 N 4.664252 3.586921 4.543057 5.608447 6.070573 22 C 7.404366 6.073647 5.627685 6.309914 5.999007 23 H 3.704534 2.964952 2.623344 4.007718 4.802335 24 H 3.870647 3.409749 5.265594 6.507151 7.129936 25 H 3.396910 3.881354 6.247081 7.445404 8.394298 26 H 2.145358 3.390851 6.894666 8.136748 9.267380 27 H 1.083145 2.141375 6.678393 7.979905 9.026466 28 H 2.158533 1.082355 5.744325 7.084856 7.837356 29 H 5.332702 4.980825 1.084494 2.148914 3.387099 30 H 7.792924 7.432951 2.145206 1.083297 2.149699 31 H 9.425736 8.765555 3.383210 2.145626 1.084185 32 H 9.211520 8.255757 3.866074 3.395543 2.151070 33 H 7.244136 6.137139 3.395355 3.873267 3.395463 34 H 6.344418 5.359034 8.086900 9.112702 9.427520 35 H 6.144565 5.058030 8.445933 9.580854 9.853424 36 H 4.810037 3.923972 7.724726 8.916435 9.418458 37 H 7.128440 5.878766 4.710869 5.327670 5.062814 38 H 7.398977 6.049551 5.561709 6.272902 5.902118 39 H 8.473091 7.145105 6.409463 6.925290 6.444920 16 17 18 19 20 16 C 0.000000 17 C 1.383553 0.000000 18 C 8.432262 7.263966 0.000000 19 O 6.035119 4.988652 3.174305 0.000000 20 C 5.214129 4.299865 4.295378 3.974988 0.000000 21 N 5.607749 4.549397 3.229758 2.955648 1.170223 22 C 4.901198 3.987813 4.516365 1.394302 4.174085 23 H 4.579215 3.441381 5.857341 5.174974 2.913078 24 H 6.698861 5.505243 7.053913 6.721661 5.749363 25 H 8.323048 7.275914 8.291509 8.623445 6.730505 26 H 9.329803 8.275188 7.701685 8.815713 6.352152 27 H 8.960641 7.830997 5.578007 7.214748 4.810614 28 H 7.451574 6.197823 3.480430 4.769326 3.268108 29 H 3.866868 3.400189 7.594654 6.633984 3.608778 30 H 3.397364 3.873373 9.523170 8.048637 5.362284 31 H 2.148795 3.385686 10.094062 7.908333 6.360344 32 H 1.083465 2.140628 8.953085 6.293605 6.038155 33 H 2.153602 1.083319 6.873474 4.353588 4.561428 34 H 8.777749 7.712933 1.095053 3.477555 4.537061 35 H 9.052183 7.846006 1.094622 3.447737 5.270580 36 H 8.837341 7.639287 1.095707 4.077332 4.316165 37 H 4.085200 3.244269 4.832086 2.080933 3.449535 38 H 4.683404 3.678904 5.056539 2.070102 4.676918 39 H 5.312262 4.621571 5.147769 2.046253 5.036749 21 22 23 24 25 21 N 0.000000 22 C 3.432880 0.000000 23 H 3.293938 5.064367 0.000000 24 H 5.699483 6.774495 3.159413 0.000000 25 H 6.936377 8.814627 4.321633 2.476002 0.000000 26 H 6.627167 9.276348 4.876443 4.285176 2.476206 27 H 4.914023 7.919519 4.490743 4.953778 4.291414 28 H 2.890136 5.543506 3.367361 4.297603 4.963628 29 H 4.516533 6.215051 2.354587 5.028311 5.613982 30 H 6.308473 7.297550 4.682021 7.161843 7.791026 31 H 7.035247 6.821282 5.866267 8.149889 9.351704 32 H 6.312543 5.025038 5.538212 7.471324 9.236757 33 H 4.531368 3.277221 3.776538 5.446748 7.479113 34 H 3.551600 4.784472 6.533162 8.023056 9.205392 35 H 4.159041 4.831806 6.542456 7.342389 8.692409 36 H 3.408541 5.349579 5.740628 6.810097 7.750711 37 H 2.967872 1.101165 4.490209 6.635152 8.530956 38 H 3.980977 1.100516 4.907834 6.208836 8.414461 39 H 4.330331 1.096321 6.103013 7.826397 9.900543 26 27 28 29 30 26 H 0.000000 27 H 2.472981 0.000000 28 H 4.292754 2.482444 0.000000 29 H 6.026907 5.894393 5.313375 0.000000 30 H 8.342580 8.295948 7.679708 2.476445 0.000000 31 H 10.230240 10.028923 8.891109 4.282817 2.474165 32 H 10.328317 9.920454 8.277923 4.950268 4.290405 33 H 8.558154 8.016942 6.145364 4.285217 4.956517 34 H 8.478397 6.234693 4.294987 8.041005 9.814313 35 H 8.231294 6.211796 4.121674 8.428338 10.377443 36 H 6.911912 4.689554 2.883547 7.506811 9.585328 37 H 8.932846 7.623659 5.397256 5.322823 6.282639 38 H 9.154021 8.041572 5.680283 6.201902 7.317489 39 H 10.363462 8.952223 6.569143 7.073755 7.901043 31 32 33 34 35 31 H 0.000000 32 H 2.474265 0.000000 33 H 4.290663 2.483787 0.000000 34 H 10.337618 9.262002 7.366390 0.000000 35 H 10.829102 9.502685 7.330612 1.761166 0.000000 36 H 10.411622 9.459919 7.351049 1.761802 1.763631 37 H 5.886490 4.329121 2.778577 5.043637 5.356071 38 H 6.751504 4.759566 2.766164 5.506887 5.248345 39 H 7.147722 5.235790 3.895881 5.246793 5.382686 36 37 38 39 36 H 0.000000 37 H 5.539000 0.000000 38 H 5.823729 1.773256 0.000000 39 H 6.079717 1.774813 1.772886 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2785385 0.2146892 0.1462025 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2040.6661501363 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2040.6353542243 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46611307 A.U. after 10 cycles Convg = 0.5129D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13819202D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040454 0.000016151 -0.000004460 2 16 0.000402494 -0.000075574 -0.000625643 3 7 0.000072789 0.000127324 -0.000583948 4 6 0.000031248 0.000262580 -0.000384325 5 6 0.000033156 0.000177219 -0.000394534 6 13 -0.000558563 -0.000759110 0.000030984 7 8 0.000023996 0.000009657 -0.000287228 8 6 0.000321447 0.000026171 -0.000099984 9 6 0.000305538 0.000076575 0.000018673 10 6 -0.000084499 0.000133434 0.000218599 11 6 -0.000467093 0.000117072 0.000333221 12 6 -0.000449889 0.000068945 0.000210481 13 6 0.000233151 0.000197389 -0.000278382 14 6 0.000297644 0.000200808 0.000031683 15 6 0.000149042 0.000208070 0.000221031 16 6 -0.000057031 0.000130782 0.000035366 17 6 -0.000121006 0.000107320 -0.000295669 18 6 -0.000159755 -0.000185459 -0.000349744 19 8 -0.000473402 -0.000484746 0.000191601 20 6 0.000922346 0.000366474 0.001574697 21 7 0.000097743 -0.000709372 0.000404986 22 6 -0.000366730 -0.000096754 0.000087957 23 1 -0.000006239 0.000027041 -0.000037322 24 1 0.000052006 0.000000431 -0.000013373 25 1 0.000046769 0.000011321 -0.000000797 26 1 -0.000007784 0.000013522 0.000023692 27 1 -0.000064868 0.000010791 0.000030638 28 1 -0.000067007 0.000001881 0.000020655 29 1 0.000025385 0.000018911 -0.000028665 30 1 0.000035955 0.000019623 0.000008859 31 1 0.000022483 0.000019191 0.000033407 32 1 -0.000011159 0.000007338 0.000012539 33 1 -0.000018169 0.000004790 -0.000027002 34 1 0.000002473 -0.000017854 -0.000024654 35 1 -0.000039817 -0.000014124 -0.000031058 36 1 -0.000002323 -0.000007349 -0.000045716 37 1 -0.000032070 -0.000019765 -0.000018329 38 1 -0.000029036 0.000024074 0.000004821 39 1 -0.000018769 -0.000014776 0.000036943 ------------------------------------------------------------------- Cartesian Forces: Max 0.001574697 RMS 0.000273316 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.864767 -1.402235 -0.608296 2 16 0 1.167169 -0.020274 -1.520155 3 7 0 -0.491442 -0.015560 -1.191411 4 6 0 -1.003108 -0.796287 -0.315453 5 6 0 -2.436131 -0.807327 -0.047654 6 13 0 1.250279 2.542260 0.444704 7 8 0 1.740736 1.217565 -0.832186 8 6 0 1.731933 -2.657611 -1.194841 9 6 0 2.270721 -3.761254 -0.550425 10 6 0 2.947282 -3.595772 0.653979 11 6 0 3.080532 -2.333722 1.220575 12 6 0 2.532779 -1.221069 0.593261 13 6 0 -2.932844 -1.690297 0.913011 14 6 0 -4.296299 -1.752583 1.160343 15 6 0 -5.162907 -0.928320 0.452921 16 6 0 -4.669647 -0.032329 -0.493294 17 6 0 -3.310721 0.031225 -0.745244 18 6 0 2.931974 3.231465 1.139152 19 8 0 0.140200 3.608626 -0.323856 20 6 0 -0.285459 0.613333 2.254043 21 7 0 0.317410 1.400953 1.633307 22 6 0 -1.180720 3.402134 -0.719575 23 1 0 -0.399363 -1.505201 0.257802 24 1 0 1.216580 -2.771978 -2.143251 25 1 0 2.172358 -4.745172 -0.992783 26 1 0 3.377692 -4.457260 1.150989 27 1 0 3.607458 -2.210720 2.158868 28 1 0 2.622248 -0.233318 1.026646 29 1 0 -2.245984 -2.314106 1.474442 30 1 0 -4.681401 -2.437629 1.905953 31 1 0 -6.229129 -0.977834 0.643041 32 1 0 -5.349880 0.615014 -1.033774 33 1 0 -2.908112 0.722196 -1.476020 34 1 0 2.759238 3.961885 1.936511 35 1 0 3.516744 3.735041 0.362880 36 1 0 3.562650 2.440034 1.559199 37 1 0 -1.739186 2.772279 -0.009695 38 1 0 -1.237162 2.914309 -1.704423 39 1 0 -1.702445 4.363362 -0.795142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796648 0.000000 3 N 2.795462 1.690883 0.000000 4 C 2.945783 2.600694 1.280094 0.000000 5 C 4.377894 3.971333 2.391002 1.457873 0.000000 6 Al 4.128613 3.230195 3.500416 4.098963 5.005175 7 O 2.632273 1.527915 2.575317 3.442571 4.707642 8 C 1.391994 2.716676 3.453091 3.423200 4.702377 9 C 2.394393 4.019096 4.697939 4.423144 5.579689 10 C 2.752596 4.547509 5.296055 4.937863 6.103184 11 C 2.385481 4.065045 4.893929 4.625927 5.862751 12 C 1.386651 2.788068 3.712711 3.675418 5.027129 13 C 5.041272 5.051671 3.632324 2.456065 1.396151 14 C 6.419468 6.327357 4.798431 3.733307 2.411015 15 C 7.123129 6.692342 5.035826 4.232228 2.774981 16 C 6.677457 5.926467 4.236160 3.749502 2.405787 17 C 5.372079 4.544738 2.854748 2.488890 1.398109 18 C 5.065933 4.556343 5.262554 5.815801 6.821796 19 O 5.306954 3.956604 3.779728 4.550877 5.120001 20 C 4.108402 4.093428 3.508431 3.017343 3.455644 21 N 3.908575 3.561783 3.261868 3.220140 3.909491 22 C 5.689406 4.226865 3.518291 4.221564 4.443771 23 H 2.426317 2.796455 2.080320 1.093476 2.174571 24 H 2.156949 2.821801 3.379523 3.488727 4.646900 25 H 3.379004 4.859339 5.431805 5.112343 6.134986 26 H 3.836301 5.631009 6.339222 5.894454 6.968450 27 H 3.368652 4.928313 5.730976 5.420351 6.585076 28 H 2.147831 2.940890 3.829133 3.906580 5.202961 29 H 4.697615 5.087130 3.933003 2.655605 2.150190 30 H 7.088427 7.196359 5.745941 4.599835 3.393479 31 H 8.201043 7.765408 6.100183 5.316292 3.859140 32 H 7.503430 6.565980 4.901724 4.626249 3.389014 33 H 5.295897 4.142599 2.542751 2.698471 2.145329 34 H 6.004157 5.508250 6.014224 6.470456 7.326265 35 H 5.483048 4.813389 5.705120 6.436004 7.499225 36 H 4.726930 4.612360 5.480097 5.902054 7.008046 37 H 5.547374 4.304270 3.274960 3.656496 3.647019 38 H 5.427339 3.798229 3.066498 3.968947 4.246526 39 H 6.782479 5.289291 4.560539 5.228877 5.275705 6 7 8 9 10 6 Al 0.000000 7 O 1.904157 0.000000 8 C 5.473459 3.892117 0.000000 9 C 6.462652 5.014869 1.386937 0.000000 10 C 6.371739 5.180024 2.403196 1.391296 0.000000 11 C 5.265643 4.315150 2.785292 2.414556 1.389805 12 C 3.978633 2.933627 2.429468 2.798077 2.411372 13 C 5.969286 5.774402 5.209499 5.788575 6.186583 14 C 7.051408 7.016961 6.534949 7.077234 7.491543 15 C 7.292047 7.342792 7.296875 8.018170 8.539958 16 C 6.523334 6.539885 6.954459 7.878887 8.487165 17 C 5.340786 5.189622 5.732394 6.750804 7.367193 18 C 1.945600 3.059578 6.447389 7.224268 6.844472 19 O 1.720493 2.921864 6.523645 7.674997 7.793537 20 C 3.058261 3.741039 5.163694 5.791037 5.543228 21 N 1.893569 2.852743 5.145020 5.935696 5.730844 22 C 2.829255 3.649648 6.740173 7.953313 8.240009 23 H 4.374722 3.630641 2.825003 3.587806 3.965788 24 H 5.910987 4.232030 1.085426 2.151041 3.390938 25 H 7.484869 5.980494 2.143061 1.083259 2.152545 26 H 7.349694 6.230269 3.383811 2.145837 1.083713 27 H 5.575435 4.917743 3.868419 3.395775 2.149162 28 H 3.150363 2.517416 3.406590 3.880342 3.398621 29 H 6.071945 5.804065 4.802801 5.157029 5.411639 30 H 7.881585 7.880462 7.127003 7.491180 7.817002 31 H 8.268733 8.397310 8.341341 9.023261 9.542548 32 H 7.032942 7.119027 7.803083 8.801075 9.456327 33 H 4.928898 4.719290 5.747363 6.912190 7.580724 34 H 2.552995 4.029185 7.394487 8.128369 7.668014 35 H 2.562477 3.304554 6.817481 7.653832 7.358659 36 H 2.568970 3.245385 6.076367 6.676493 6.134253 37 H 3.032538 3.899164 6.552628 7.684972 7.934451 38 H 3.308252 3.536610 6.334152 7.628899 8.090289 39 H 3.684049 4.664002 7.826160 9.047394 9.331009 11 12 13 14 15 11 C 0.000000 12 C 1.389803 0.000000 13 C 6.055516 5.495038 0.000000 14 C 7.399931 6.873165 1.387106 0.000000 15 C 8.397543 7.702530 2.401140 1.389555 0.000000 16 C 8.264323 7.380288 2.782632 2.415198 1.393352 17 C 7.092639 6.124241 2.419967 2.790090 2.405602 18 C 5.567765 4.503600 7.659698 8.780041 9.126983 19 O 6.807518 5.467311 6.249162 7.115331 7.022122 20 C 4.591631 3.750425 3.756824 4.783365 5.423120 21 N 4.664009 3.586719 4.542995 5.608458 6.070642 22 C 7.404221 6.073518 5.627445 6.309679 5.998783 23 H 3.704463 2.964915 2.623373 4.007729 4.802313 24 H 3.870621 3.409721 5.265784 6.507284 7.130009 25 H 3.396884 3.881332 6.247190 7.445472 8.394314 26 H 2.145358 3.390851 6.894605 8.136676 9.267283 27 H 1.083132 2.141371 6.678214 7.979744 9.026300 28 H 2.158548 1.082349 5.744105 7.084655 7.837143 29 H 5.332598 4.980741 1.084490 2.148897 3.387085 30 H 7.792826 7.432870 2.145202 1.083293 2.149689 31 H 9.425591 8.765425 3.383191 2.145616 1.084171 32 H 9.211350 8.255589 3.866070 3.395541 2.151070 33 H 7.243902 6.136897 3.395321 3.873242 3.395455 34 H 6.344325 5.358975 8.086688 9.112529 9.427382 35 H 6.144576 5.058092 8.445954 9.580899 9.853496 36 H 4.809974 3.923945 7.724548 8.916289 9.418333 37 H 7.128427 5.878781 4.710710 5.327494 5.062639 38 H 7.398643 6.049228 5.561357 6.272566 5.901813 39 H 8.472952 7.144975 6.409248 6.925084 6.444716 16 17 18 19 20 16 C 0.000000 17 C 1.383546 0.000000 18 C 8.432193 7.263864 0.000000 19 O 6.034889 4.988408 3.174373 0.000000 20 C 5.214005 4.299626 4.295285 3.974736 0.000000 21 N 5.607805 4.549395 3.229691 2.955623 1.170090 22 C 4.900955 3.987555 4.516442 1.394296 4.173885 23 H 4.579173 3.441324 5.857524 5.175005 2.913097 24 H 6.698933 5.505345 7.053940 6.721673 5.749143 25 H 8.323064 7.275946 8.291495 8.623402 6.730253 26 H 9.329702 8.275087 7.701642 8.815613 6.351874 27 H 8.960459 7.830797 5.577945 7.214609 4.810315 28 H 7.451332 6.197555 3.480418 4.769166 3.267733 29 H 3.866864 3.400184 7.594539 6.633740 3.608509 30 H 3.397351 3.873351 9.523134 8.048421 5.362261 31 H 2.148772 3.385652 10.094064 7.908151 6.360374 32 H 1.083461 2.140614 8.953018 6.293383 6.038055 33 H 2.153616 1.083313 6.873293 4.353294 4.561089 34 H 8.777587 7.712736 1.095049 3.477558 4.536938 35 H 9.052244 7.846048 1.094598 3.447991 5.270513 36 H 8.837195 7.639113 1.095698 4.077335 4.315969 37 H 4.085009 3.244091 4.832228 2.080928 3.449475 38 H 4.683104 3.678565 5.056501 2.070064 4.676503 39 H 5.312015 4.621304 5.147866 2.046236 5.036676 21 22 23 24 25 21 N 0.000000 22 C 3.432954 0.000000 23 H 3.294163 5.064359 0.000000 24 H 5.699495 6.774479 3.159280 0.000000 25 H 6.936283 8.814554 4.321472 2.476001 0.000000 26 H 6.626961 9.276217 4.876328 4.285160 2.476183 27 H 4.913737 7.919357 4.490704 4.953740 4.291371 28 H 2.889836 5.543317 3.367334 4.297550 4.963599 29 H 4.516403 6.214814 2.354687 5.028588 5.614180 30 H 6.308499 7.297329 4.682058 7.161984 7.791112 31 H 7.035370 6.821091 5.866234 8.149905 9.351670 32 H 6.312622 5.024805 5.538150 7.471349 9.236738 33 H 4.531293 3.276914 3.776408 5.446791 7.479091 34 H 3.551454 4.784494 6.533288 8.023040 9.205326 35 H 4.159049 4.832050 6.542712 7.342530 8.692480 36 H 3.408337 5.349580 5.740737 6.810084 7.750658 37 H 2.968093 1.101151 4.490380 6.635314 8.531043 38 H 3.980877 1.100492 4.907576 6.208645 8.414208 39 H 4.330479 1.096297 6.103012 7.826314 9.900432 26 27 28 29 30 26 H 0.000000 27 H 2.472965 0.000000 28 H 4.292766 2.482476 0.000000 29 H 6.026895 5.894227 5.313180 0.000000 30 H 8.342532 8.295820 7.679547 2.476432 0.000000 31 H 10.230123 10.028768 8.890912 4.282791 2.474149 32 H 10.328197 9.920264 8.277670 4.950259 4.290395 33 H 8.557995 8.016674 6.145016 4.285180 4.956489 34 H 8.478298 6.234579 4.294922 8.040760 9.814164 35 H 8.231297 6.211753 4.121721 8.428333 10.377501 36 H 6.911839 4.689469 2.883536 7.506615 9.585208 37 H 8.932852 7.623617 5.397195 5.322670 6.282474 38 H 9.153703 8.041224 5.679906 6.201551 7.317160 39 H 10.363330 8.952084 6.568969 7.073545 7.900859 31 32 33 34 35 31 H 0.000000 32 H 2.474257 0.000000 33 H 4.290649 2.483808 0.000000 34 H 10.337535 9.261854 7.366126 0.000000 35 H 10.829207 9.502749 7.330592 1.761133 0.000000 36 H 10.411537 9.459778 7.350801 1.761779 1.763613 37 H 5.886340 4.328931 2.778370 5.043679 5.356353 38 H 6.751229 4.759305 2.765791 5.506817 5.248520 39 H 7.147560 5.235537 3.895551 5.246878 5.382912 36 37 38 39 36 H 0.000000 37 H 5.539068 0.000000 38 H 5.823603 1.773218 0.000000 39 H 6.079748 1.774775 1.772861 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2785463 0.2146925 0.1462061 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2040.6855245922 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2040.6547275241 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46611325 A.U. after 6 cycles Convg = 0.5788D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13812591D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042125 0.000018760 -0.000008057 2 16 0.000398122 -0.000078910 -0.000630586 3 7 0.000077085 0.000140816 -0.000568114 4 6 0.000020539 0.000243335 -0.000415446 5 6 0.000040661 0.000181033 -0.000391939 6 13 -0.000560305 -0.000757474 0.000029695 7 8 0.000021384 0.000009763 -0.000287333 8 6 0.000318764 0.000023134 -0.000097987 9 6 0.000300119 0.000077754 0.000014854 10 6 -0.000081966 0.000130699 0.000220651 11 6 -0.000465121 0.000121658 0.000330183 12 6 -0.000446094 0.000066473 0.000214809 13 6 0.000236795 0.000195414 -0.000278360 14 6 0.000293020 0.000201116 0.000031220 15 6 0.000151621 0.000206317 0.000218795 16 6 -0.000058632 0.000131891 0.000031940 17 6 -0.000116483 0.000110802 -0.000295465 18 6 -0.000171681 -0.000187859 -0.000341871 19 8 -0.000465496 -0.000483445 0.000195539 20 6 0.000776123 0.000173435 0.001730815 21 7 0.000243056 -0.000516685 0.000248897 22 6 -0.000358514 -0.000101774 0.000092287 23 1 0.000004530 0.000030588 -0.000015420 24 1 0.000050485 -0.000001107 -0.000020461 25 1 0.000047122 0.000006773 -0.000004519 26 1 -0.000007318 0.000014085 0.000024497 27 1 -0.000063141 0.000013049 0.000039519 28 1 -0.000063870 0.000003831 0.000025724 29 1 0.000028594 0.000017188 -0.000030250 30 1 0.000036008 0.000018263 0.000011434 31 1 0.000013665 0.000020171 0.000038055 32 1 -0.000014201 0.000008872 0.000012205 33 1 -0.000021607 0.000007454 -0.000032657 34 1 0.000001977 -0.000015710 -0.000021439 35 1 -0.000035115 -0.000010190 -0.000043559 36 1 0.000002842 -0.000011845 -0.000043528 37 1 -0.000034037 -0.000025508 -0.000010410 38 1 -0.000032518 0.000019081 -0.000008950 39 1 -0.000024286 -0.000001247 0.000035233 ------------------------------------------------------------------- Cartesian Forces: Max 0.001730815 RMS 0.000271014 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000002 Magnitude of corrector gradient = 0.0029225584 Magnitude of analytic gradient = 0.0029314688 Magnitude of difference = 0.0000845158 Angle between gradients (degrees)= 1.6452 Pt 79 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.864773 -1.402232 -0.608330 2 16 0 1.167180 -0.020277 -1.520190 3 7 0 -0.491433 -0.015582 -1.191439 4 6 0 -1.003081 -0.796277 -0.315438 5 6 0 -2.436093 -0.807267 -0.047576 6 13 0 1.250285 2.542258 0.444699 7 8 0 1.740728 1.217556 -0.832192 8 6 0 1.731996 -2.657611 -1.194877 9 6 0 2.270759 -3.761242 -0.550418 10 6 0 2.947238 -3.595745 0.654026 11 6 0 3.080434 -2.333690 1.220621 12 6 0 2.532703 -1.221051 0.593268 13 6 0 -2.932828 -1.690212 0.913103 14 6 0 -4.296297 -1.752526 1.160355 15 6 0 -5.162887 -0.928311 0.452854 16 6 0 -4.669597 -0.032303 -0.493326 17 6 0 -3.310659 0.031278 -0.745196 18 6 0 2.931962 3.231478 1.139195 19 8 0 0.140090 3.608561 -0.323772 20 6 0 -0.285422 0.613208 2.253868 21 7 0 0.317497 1.400898 1.633252 22 6 0 -1.180804 3.402016 -0.719540 23 1 0 -0.399346 -1.505247 0.257769 24 1 0 1.216664 -2.771995 -2.143296 25 1 0 2.172401 -4.745167 -0.992761 26 1 0 3.377630 -4.457229 1.151061 27 1 0 3.607345 -2.210674 2.158920 28 1 0 2.622149 -0.233292 1.026634 29 1 0 -2.245998 -2.313981 1.474617 30 1 0 -4.681444 -2.437580 1.905936 31 1 0 -6.229129 -0.977906 0.642847 32 1 0 -5.349806 0.615008 -1.033871 33 1 0 -2.907998 0.722254 -1.475935 34 1 0 2.759152 3.961844 1.936594 35 1 0 3.516835 3.735109 0.363039 36 1 0 3.562587 2.440026 1.559284 37 1 0 -1.739295 2.772234 -0.009616 38 1 0 -1.237180 2.914074 -1.704335 39 1 0 -1.702529 4.363232 -0.795250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796643 0.000000 3 N 2.795446 1.690886 0.000000 4 C 2.945769 2.600699 1.280096 0.000000 5 C 4.377885 3.971337 2.391002 1.457873 0.000000 6 Al 4.128616 3.230214 3.500440 4.098937 5.005101 7 O 2.632260 1.527917 2.575312 3.442535 4.707586 8 C 1.391992 2.716685 3.453109 3.423248 4.702450 9 C 2.394391 4.019100 4.697934 4.423151 5.579720 10 C 2.752594 4.547505 5.296015 4.937804 6.103123 11 C 2.385479 4.065030 4.893863 4.625821 5.862625 12 C 1.386649 2.788049 3.712645 3.675316 5.027010 13 C 5.041296 5.051699 3.632340 2.456086 1.396152 14 C 6.419481 6.327368 4.798428 3.733316 2.411011 15 C 7.123112 6.692322 5.035798 4.232221 2.774975 16 C 6.677419 5.926428 4.236118 3.749485 2.405785 17 C 5.372037 4.544702 2.854710 2.488866 1.398104 18 C 5.065966 4.556390 5.262593 5.815783 6.821723 19 O 5.306934 3.956614 3.779693 4.550770 5.119819 20 C 4.108225 4.093271 3.508270 3.017120 3.455399 21 N 3.908490 3.561726 3.261850 3.220077 3.909404 22 C 5.689351 4.226838 3.518224 4.221439 4.443574 23 H 2.426309 2.796476 2.080333 1.093481 2.174569 24 H 2.156946 2.821819 3.379562 3.488811 4.647025 25 H 3.379000 4.859346 5.431801 5.112357 6.135035 26 H 3.836300 5.631005 6.339178 5.894389 6.968381 27 H 3.368651 4.928296 5.730909 5.420240 6.584932 28 H 2.147824 2.940854 3.829052 3.906456 5.202805 29 H 4.697700 5.087212 3.933064 2.655666 2.150208 30 H 7.088472 7.196394 5.745955 4.599862 3.393484 31 H 8.201020 7.765382 6.100150 5.316283 3.859134 32 H 7.503366 6.565912 4.901659 4.626218 3.389007 33 H 5.295803 4.142509 2.542662 2.698407 2.145306 34 H 6.004154 5.508268 6.014218 6.470376 7.326112 35 H 5.483169 4.813560 5.705287 6.436104 7.499276 36 H 4.726951 4.612399 5.480106 5.901996 7.007929 37 H 5.547426 4.304363 3.275024 3.656475 3.646888 38 H 5.427139 3.798061 3.066282 3.968695 4.246248 39 H 6.782416 5.289227 4.560453 5.228765 5.275528 6 7 8 9 10 6 Al 0.000000 7 O 1.904158 0.000000 8 C 5.473472 3.892113 0.000000 9 C 6.462642 5.014854 1.386937 0.000000 10 C 6.371700 5.179998 2.403196 1.391295 0.000000 11 C 5.265584 4.315113 2.785290 2.414552 1.389804 12 C 3.978588 2.933592 2.429465 2.798072 2.411370 13 C 5.969225 5.774366 5.209609 5.788642 6.186546 14 C 7.051377 7.016930 6.535030 7.077282 7.491504 15 C 7.292030 7.342751 7.296911 8.018176 8.539895 16 C 6.523286 6.539820 6.954481 7.878882 8.487091 17 C 5.340701 5.189541 5.732426 6.750806 7.367116 18 C 1.945607 3.059621 6.447416 7.224273 6.844458 19 O 1.720489 2.921889 6.523642 7.674967 7.793472 20 C 3.058223 3.740893 5.163532 5.790846 5.543002 21 N 1.893530 2.852650 5.144960 5.935599 5.730695 22 C 2.829281 3.649644 6.740136 7.953248 8.239908 23 H 4.374760 3.630646 2.825021 3.587777 3.965707 24 H 5.911018 4.232040 1.085426 2.151043 3.390939 25 H 7.484862 5.980485 2.143058 1.083259 2.152546 26 H 7.349650 6.230243 3.383808 2.145831 1.083713 27 H 5.575362 4.917700 3.868416 3.395768 2.149155 28 H 3.150292 2.517359 3.406583 3.880335 3.398619 29 H 6.071885 5.804059 4.802990 5.157172 5.411653 30 H 7.881588 7.880461 7.127108 7.491254 7.816995 31 H 8.268764 8.397286 8.341351 9.023244 9.542479 32 H 7.032899 7.118948 7.803069 8.801040 9.456235 33 H 4.928750 4.719151 5.747350 6.912152 7.580610 34 H 2.552970 4.029203 7.394481 8.128335 7.667954 35 H 2.562579 3.304725 6.817597 7.653914 7.358705 36 H 2.568947 3.245421 6.076377 6.676480 6.134222 37 H 3.032636 3.899258 6.552703 7.685006 7.934430 38 H 3.308183 3.536487 6.333974 7.628696 8.090054 39 H 3.684092 4.663975 7.826104 9.047323 9.330920 11 12 13 14 15 11 C 0.000000 12 C 1.389801 0.000000 13 C 6.055407 5.494946 0.000000 14 C 7.399835 6.873085 1.387107 0.000000 15 C 8.397435 7.702436 2.401142 1.389556 0.000000 16 C 8.264199 7.380171 2.782637 2.415198 1.393350 17 C 7.092502 6.124108 2.419966 2.790083 2.405594 18 C 5.567744 4.503605 7.659629 8.780005 9.126966 19 O 6.807431 5.467240 6.248975 7.115155 7.021961 20 C 4.591382 3.750190 3.756615 4.783262 5.423062 21 N 4.663821 3.586546 4.542928 5.608459 6.070681 22 C 7.404100 6.073413 5.627246 6.309486 5.998603 23 H 3.704359 2.964834 2.623396 4.007747 4.802315 24 H 3.870619 3.409717 5.265939 6.507394 7.130066 25 H 3.396883 3.881328 6.247274 7.445527 8.394323 26 H 2.145363 3.390853 6.894555 8.136625 9.267210 27 H 1.083131 2.141373 6.678084 7.979637 9.026189 28 H 2.158548 1.082347 5.743977 7.084550 7.837031 29 H 5.332521 4.980688 1.084491 2.148888 3.387082 30 H 7.792766 7.432830 2.145212 1.083295 2.149680 31 H 9.425494 8.765345 3.383196 2.145621 1.084171 32 H 9.211217 8.255461 3.866074 3.395545 2.151075 33 H 7.243724 6.136715 3.395307 3.873234 3.395456 34 H 6.344256 5.358937 8.086526 9.112406 9.427290 35 H 6.144609 5.058166 8.445996 9.580966 9.853585 36 H 4.809940 3.923943 7.724431 8.916204 9.418268 37 H 7.128375 5.878755 4.710558 5.327340 5.062499 38 H 7.398391 6.048988 5.561084 6.272305 5.901574 39 H 8.472853 7.144886 6.409079 6.924921 6.444554 16 17 18 19 20 16 C 0.000000 17 C 1.383543 0.000000 18 C 8.432146 7.263782 0.000000 19 O 6.034710 4.988209 3.174431 0.000000 20 C 5.213899 4.299429 4.295276 3.974598 0.000000 21 N 5.607808 4.549329 3.229635 2.955537 1.170099 22 C 4.900755 3.987333 4.516506 1.394293 4.173765 23 H 4.579164 3.441306 5.857567 5.174960 2.912944 24 H 6.698984 5.505423 7.053984 6.721694 5.748992 25 H 8.323068 7.275965 8.291504 8.623376 6.730058 26 H 9.329621 8.275004 7.701621 8.815541 6.351650 27 H 8.960328 7.830647 5.577904 7.214508 4.810090 28 H 7.451189 6.197386 3.480415 4.769072 3.267511 29 H 3.866870 3.400192 7.594465 6.633560 3.608258 30 H 3.397346 3.873346 9.523134 8.048268 5.362218 31 H 2.148766 3.385643 10.094101 7.908033 6.360400 32 H 1.083460 2.140606 8.952978 6.293216 6.037981 33 H 2.153626 1.083312 6.873154 4.353055 4.560837 34 H 8.777473 7.712584 1.095055 3.477578 4.536899 35 H 9.052316 7.846097 1.094595 3.448207 5.270547 36 H 8.837107 7.638993 1.095700 4.077359 4.315887 37 H 4.084859 3.243934 4.832320 2.080919 3.449421 38 H 4.682859 3.678285 5.056496 2.070058 4.676238 39 H 5.311815 4.621084 5.147957 2.046232 5.036665 21 22 23 24 25 21 N 0.000000 22 C 3.432931 0.000000 23 H 3.294161 5.064291 0.000000 24 H 5.699461 6.774463 3.159312 0.000000 25 H 6.936190 8.814490 4.321435 2.476000 0.000000 26 H 6.626806 9.276109 4.876240 4.285157 2.476178 27 H 4.913540 7.919230 4.490611 4.953737 4.291365 28 H 2.889633 5.543198 3.367262 4.297541 4.963592 29 H 4.516303 6.214627 2.354759 5.028827 5.614345 30 H 6.308541 7.297157 4.682100 7.162108 7.791187 31 H 7.035476 6.820953 5.866237 8.149919 9.351640 32 H 6.312646 5.024619 5.538128 7.471355 9.236708 33 H 4.531162 3.276654 3.776351 5.446833 7.479078 34 H 3.551357 4.784528 6.533273 8.023052 9.205295 35 H 4.159056 4.832260 6.542851 7.342677 8.692571 36 H 3.408205 5.349600 5.740735 6.810111 7.750648 37 H 2.968160 1.101149 4.490412 6.635417 8.531077 38 H 3.980730 1.100494 4.907363 6.208496 8.414010 39 H 4.330538 1.096296 6.102965 7.826263 9.900356 26 27 28 29 30 26 H 0.000000 27 H 2.472965 0.000000 28 H 4.292770 2.482484 0.000000 29 H 6.026889 5.894113 5.313078 0.000000 30 H 8.342511 8.295753 7.679487 2.476431 0.000000 31 H 10.230043 10.028680 8.890830 4.282787 2.474140 32 H 10.328100 9.920129 8.277521 4.950264 4.290392 33 H 8.557878 8.016480 6.144790 4.285175 4.956482 34 H 8.478229 6.234489 4.294877 8.040580 9.814074 35 H 8.231328 6.211741 4.121776 8.428365 10.377592 36 H 6.911799 4.689411 2.883534 7.506491 9.585158 37 H 8.932817 7.623549 5.397147 5.322525 6.282336 38 H 9.153462 8.040971 5.679659 6.201291 7.316913 39 H 10.363237 8.951991 6.568876 7.073389 7.900721 31 32 33 34 35 31 H 0.000000 32 H 2.474261 0.000000 33 H 4.290651 2.483817 0.000000 34 H 10.337509 9.261759 7.365928 0.000000 35 H 10.829341 9.502827 7.330594 1.761128 0.000000 36 H 10.411523 9.459698 7.350630 1.761761 1.763615 37 H 5.886244 4.328800 2.778197 5.043702 5.356576 38 H 6.751024 4.759089 2.765479 5.506801 5.248694 39 H 7.147446 5.235337 3.895280 5.246969 5.383116 36 37 38 39 36 H 0.000000 37 H 5.539112 0.000000 38 H 5.823546 1.773220 0.000000 39 H 6.079803 1.774781 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2785524 0.2146951 0.1462088 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2040.6987545170 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2040.6679564567 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46611328 A.U. after 5 cycles Convg = 0.4517D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13811799D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041909 0.000019163 -0.000007822 2 16 0.000396327 -0.000078757 -0.000630024 3 7 0.000078189 0.000141548 -0.000564701 4 6 0.000022403 0.000237907 -0.000413528 5 6 0.000041266 0.000179344 -0.000392710 6 13 -0.000556737 -0.000754103 0.000022970 7 8 0.000022698 0.000010682 -0.000291329 8 6 0.000314994 0.000022798 -0.000097342 9 6 0.000296340 0.000076944 0.000014325 10 6 -0.000081705 0.000129374 0.000219400 11 6 -0.000461034 0.000121203 0.000329042 12 6 -0.000442084 0.000065876 0.000214532 13 6 0.000235548 0.000194516 -0.000277550 14 6 0.000290864 0.000201159 0.000030466 15 6 0.000149793 0.000205189 0.000215575 16 6 -0.000058574 0.000131966 0.000030493 17 6 -0.000115112 0.000111446 -0.000295037 18 6 -0.000172625 -0.000186725 -0.000335506 19 8 -0.000461843 -0.000479357 0.000193758 20 6 0.000787634 0.000188184 0.001722652 21 7 0.000226192 -0.000537322 0.000269534 22 6 -0.000356009 -0.000103351 0.000090751 23 1 0.000004272 0.000035667 -0.000015728 24 1 0.000052121 -0.000001144 -0.000021268 25 1 0.000048865 0.000006947 -0.000004961 26 1 -0.000007091 0.000014667 0.000025306 27 1 -0.000064971 0.000013688 0.000041631 28 1 -0.000064722 0.000004422 0.000027396 29 1 0.000030190 0.000017126 -0.000033601 30 1 0.000038201 0.000019039 0.000012001 31 1 0.000014268 0.000021616 0.000041053 32 1 -0.000015671 0.000009523 0.000013190 33 1 -0.000023887 0.000007568 -0.000035523 34 1 0.000001773 -0.000016229 -0.000023410 35 1 -0.000037111 -0.000011380 -0.000046079 36 1 0.000002834 -0.000011944 -0.000045315 37 1 -0.000034917 -0.000025650 -0.000009977 38 1 -0.000034191 0.000019605 -0.000008444 39 1 -0.000024577 -0.000001209 0.000035781 ------------------------------------------------------------------- Cartesian Forces: Max 0.001722652 RMS 0.000270578 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000123 Magnitude of corrector gradient = 0.0029202093 Magnitude of analytic gradient = 0.0029267519 Magnitude of difference = 0.0000178492 Angle between gradients (degrees)= 0.3255 Pt 79 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.864770 -1.402235 -0.608305 2 16 0 1.167173 -0.020276 -1.520162 3 7 0 -0.491443 -0.015585 -1.191404 4 6 0 -1.003098 -0.796300 -0.315425 5 6 0 -2.436116 -0.807324 -0.047600 6 13 0 1.250294 2.542270 0.444690 7 8 0 1.740736 1.217566 -0.832199 8 6 0 1.731922 -2.657611 -1.194838 9 6 0 2.270699 -3.761255 -0.550416 10 6 0 2.947270 -3.595773 0.653976 11 6 0 3.080539 -2.333720 1.220557 12 6 0 2.532787 -1.221066 0.593244 13 6 0 -2.932859 -1.690278 0.913070 14 6 0 -4.296330 -1.752572 1.160336 15 6 0 -5.162916 -0.928336 0.452854 16 6 0 -4.669618 -0.032324 -0.493323 17 6 0 -3.310681 0.031239 -0.745204 18 6 0 2.931966 3.231482 1.139239 19 8 0 0.140185 3.608628 -0.323836 20 6 0 -0.285427 0.613336 2.254153 21 7 0 0.317402 1.400887 1.633149 22 6 0 -1.180718 3.402080 -0.719581 23 1 0 -0.399356 -1.505234 0.257828 24 1 0 1.216501 -2.771984 -2.143208 25 1 0 2.172260 -4.745181 -0.992737 26 1 0 3.377679 -4.457268 1.150975 27 1 0 3.607554 -2.210718 2.158796 28 1 0 2.622300 -0.233303 1.026586 29 1 0 -2.246045 -2.314059 1.474594 30 1 0 -4.681492 -2.437638 1.905900 31 1 0 -6.229164 -0.977943 0.642820 32 1 0 -5.349819 0.614997 -1.033866 33 1 0 -2.908003 0.722241 -1.475910 34 1 0 2.759114 3.961880 1.936604 35 1 0 3.516909 3.735085 0.363116 36 1 0 3.562553 2.440047 1.559419 37 1 0 -1.739221 2.772386 -0.009590 38 1 0 -1.237105 2.914033 -1.704324 39 1 0 -1.702418 4.363301 -0.795396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796645 0.000000 3 N 2.795451 1.690891 0.000000 4 C 2.945777 2.600707 1.280095 0.000000 5 C 4.377891 3.971344 2.391002 1.457873 0.000000 6 Al 4.128619 3.230200 3.500439 4.098975 5.005172 7 O 2.632275 1.527914 2.575328 3.442577 4.707639 8 C 1.391991 2.716673 3.453066 3.423182 4.702367 9 C 2.394391 4.019092 4.697908 4.423112 5.579663 10 C 2.752593 4.547505 5.296029 4.937833 6.103155 11 C 2.385476 4.065038 4.893911 4.625904 5.862729 12 C 1.386646 2.788061 3.712698 3.675403 5.027113 13 C 5.041309 5.051711 3.632343 2.456089 1.396154 14 C 6.419501 6.327384 4.798434 3.733324 2.411016 15 C 7.123132 6.692338 5.035807 4.232230 2.774984 16 C 6.677433 5.926438 4.236123 3.749491 2.405790 17 C 5.372047 4.544710 2.854713 2.488870 1.398107 18 C 5.065979 4.556406 5.262611 5.815824 6.821792 19 O 5.306964 3.956621 3.779756 4.550886 5.119987 20 C 4.108471 4.093526 3.508539 3.017425 3.455691 21 N 3.908446 3.561626 3.261706 3.219983 3.909345 22 C 5.689360 4.226824 3.518260 4.221526 4.443722 23 H 2.426327 2.796491 2.080338 1.093486 2.174570 24 H 2.156941 2.821793 3.379459 3.488658 4.646835 25 H 3.378998 4.859331 5.431745 5.112270 6.134911 26 H 3.836299 5.631004 6.339195 5.894423 6.968421 27 H 3.368648 4.928309 5.730989 5.420375 6.585108 28 H 2.147818 2.940867 3.829135 3.906593 5.202975 29 H 4.697732 5.087244 3.933084 2.655688 2.150221 30 H 7.088500 7.196416 5.745966 4.599876 3.393493 31 H 8.201043 7.765399 6.100160 5.316296 3.859145 32 H 7.503374 6.565915 4.901659 4.626219 3.389009 33 H 5.295800 4.142505 2.542654 2.698398 2.145301 34 H 6.004177 5.508273 6.014216 6.470406 7.326171 35 H 5.483180 4.813598 5.705344 6.436173 7.499378 36 H 4.727009 4.612467 5.480150 5.902046 7.007992 37 H 5.547492 4.304406 3.275121 3.656629 3.647113 38 H 5.427067 3.797978 3.066229 3.968674 4.246277 39 H 6.782421 5.289195 4.560474 5.228853 5.275687 6 7 8 9 10 6 Al 0.000000 7 O 1.904158 0.000000 8 C 5.473461 3.892118 0.000000 9 C 6.462653 5.014871 1.386935 0.000000 10 C 6.371742 5.180027 2.403192 1.391292 0.000000 11 C 5.265648 4.315150 2.785284 2.414548 1.389803 12 C 3.978637 2.933626 2.429461 2.798072 2.411372 13 C 5.969306 5.774427 5.209528 5.788587 6.186595 14 C 7.051444 7.016986 6.534965 7.077242 7.491565 15 C 7.292080 7.342797 7.296854 8.018143 8.539953 16 C 6.523324 6.539855 6.954421 7.878844 8.487134 17 C 5.340750 5.189581 5.732358 6.750760 7.367148 18 C 1.945619 3.059649 6.447436 7.224304 6.844495 19 O 1.720492 2.921878 6.523651 7.674999 7.793538 20 C 3.058330 3.741122 5.163751 5.791065 5.543238 21 N 1.893535 2.852617 5.144879 5.935573 5.730759 22 C 2.829243 3.649613 6.740118 7.953255 8.239956 23 H 4.374763 3.630674 2.824988 3.587768 3.965752 24 H 5.910977 4.232030 1.085425 2.151041 3.390933 25 H 7.484862 5.980496 2.143056 1.083258 2.152544 26 H 7.349703 6.230274 3.383802 2.145826 1.083713 27 H 5.575458 4.917743 3.868407 3.395759 2.149148 28 H 3.150366 2.517392 3.406577 3.880336 3.398624 29 H 6.071986 5.804144 4.802928 5.157132 5.411721 30 H 7.881668 7.880527 7.127050 7.491222 7.817071 31 H 8.268823 8.397335 8.341293 9.023210 9.542542 32 H 7.032922 7.118969 7.803008 8.801000 9.456272 33 H 4.928756 4.719161 5.747287 6.912107 7.580625 34 H 2.552967 4.029221 7.394506 8.128384 7.668028 35 H 2.562617 3.304764 6.817621 7.653933 7.358706 36 H 2.568971 3.245507 6.076450 6.676558 6.134290 37 H 3.032577 3.899262 6.552749 7.685078 7.934543 38 H 3.308115 3.536401 6.333871 7.628608 8.090003 39 H 3.684084 4.663937 7.826075 9.047324 9.330977 11 12 13 14 15 11 C 0.000000 12 C 1.389803 0.000000 13 C 6.055536 5.495064 0.000000 14 C 7.399970 6.873204 1.387111 0.000000 15 C 8.397561 7.702548 2.401148 1.389556 0.000000 16 C 8.264305 7.380269 2.782640 2.415198 1.393352 17 C 7.092598 6.124200 2.419968 2.790084 2.405598 18 C 5.567779 4.503625 7.659703 8.780063 9.127011 19 O 6.807521 5.467315 6.249156 7.115329 7.022120 20 C 4.591643 3.750463 3.756865 4.783441 5.423221 21 N 4.663952 3.586638 4.542908 5.608421 6.070606 22 C 7.404178 6.073475 5.627402 6.309640 5.998750 23 H 3.704444 2.964915 2.623398 4.007756 4.802328 24 H 3.870611 3.409711 5.265749 6.507220 7.129905 25 H 3.396879 3.881327 6.247141 7.445407 8.394215 26 H 2.145365 3.390857 6.894615 8.136700 9.267281 27 H 1.083128 2.141376 6.678300 7.979863 9.026400 28 H 2.158555 1.082346 5.744167 7.084738 7.837208 29 H 5.332674 4.980827 1.084493 2.148883 3.387081 30 H 7.792921 7.432962 2.145221 1.083296 2.149675 31 H 9.425629 8.765464 3.383207 2.145628 1.084174 32 H 9.211313 8.255549 3.866077 3.395548 2.151080 33 H 7.243788 6.136777 3.395304 3.873234 3.395463 34 H 6.344338 5.358990 8.086598 9.112456 9.427316 35 H 6.144592 5.058150 8.446095 9.581057 9.853674 36 H 4.809991 3.923985 7.724488 8.916242 9.418295 37 H 7.128511 5.878871 4.710780 5.327550 5.062696 38 H 7.398371 6.048963 5.561117 6.272348 5.901628 39 H 8.472947 7.144959 6.409264 6.925112 6.444734 16 17 18 19 20 16 C 0.000000 17 C 1.383544 0.000000 18 C 8.432187 7.263836 0.000000 19 O 6.034854 4.988360 3.174409 0.000000 20 C 5.214080 4.299667 4.295269 3.974789 0.000000 21 N 5.607704 4.549229 3.229701 2.955557 1.170165 22 C 4.900892 3.987476 4.516468 1.394296 4.173934 23 H 4.579174 3.441313 5.857565 5.175039 2.913182 24 H 6.698825 5.505257 7.053997 6.721666 5.749170 25 H 8.322964 7.275858 8.291539 8.623392 6.730246 26 H 9.329675 8.275044 7.701667 8.815618 6.351879 27 H 8.960509 7.830809 5.577944 7.214631 4.810372 28 H 7.451348 6.197538 3.480419 4.769169 3.267811 29 H 3.866874 3.400202 7.594556 6.633752 3.608514 30 H 3.397343 3.873348 9.523204 8.048454 5.362379 31 H 2.148767 3.385646 10.094156 7.908202 6.360548 32 H 1.083460 2.140603 8.953007 6.293339 6.038140 33 H 2.153633 1.083312 6.873174 4.353154 4.561045 34 H 8.777487 7.712616 1.095058 3.477523 4.536828 35 H 9.052407 7.846198 1.094596 3.448211 5.270587 36 H 8.837138 7.639043 1.095701 4.077356 4.315840 37 H 4.085049 3.244149 4.832242 2.080917 3.449572 38 H 4.682915 3.678333 5.056459 2.070058 4.676370 39 H 5.311972 4.621232 5.147945 2.046237 5.036849 21 22 23 24 25 21 N 0.000000 22 C 3.432852 0.000000 23 H 3.294054 5.064344 0.000000 24 H 5.699307 6.774396 3.159213 0.000000 25 H 6.936132 8.814472 4.321386 2.475997 0.000000 26 H 6.626897 9.276169 4.876291 4.285150 2.476173 27 H 4.913766 7.919350 4.490737 4.953725 4.291356 28 H 2.889818 5.543288 3.367373 4.297530 4.963592 29 H 4.516328 6.214786 2.354777 5.028659 5.614222 30 H 6.308534 7.297319 4.682115 7.161940 7.791070 31 H 7.035418 6.821110 5.866252 8.149753 9.351527 32 H 6.312526 5.024739 5.538135 7.471201 9.236605 33 H 4.531009 3.276749 3.776347 5.446690 7.478985 34 H 3.551440 4.784451 6.533266 8.023057 9.205343 35 H 4.159123 4.832269 6.542871 7.342716 8.692601 36 H 3.408268 5.349576 5.740740 6.810189 7.750736 37 H 2.968046 1.101147 4.490522 6.635410 8.531124 38 H 3.980556 1.100495 4.907320 6.208349 8.413898 39 H 4.330519 1.096296 6.103028 7.826173 9.900329 26 27 28 29 30 26 H 0.000000 27 H 2.472961 0.000000 28 H 4.292779 2.482498 0.000000 29 H 6.026968 5.894356 5.313288 0.000000 30 H 8.342605 8.296007 7.679691 2.476429 0.000000 31 H 10.230120 10.028905 8.891017 4.282790 2.474140 32 H 10.328147 9.920297 8.277666 4.950268 4.290392 33 H 8.557899 8.016596 6.144900 4.285181 4.956484 34 H 8.478319 6.234596 4.294929 8.040676 9.814142 35 H 8.231327 6.211703 4.121725 8.428473 10.377690 36 H 6.911870 4.689444 2.883537 7.506565 9.585203 37 H 8.932943 7.623728 5.397285 5.322743 6.282548 38 H 9.153417 8.040989 5.679665 6.201324 7.316960 39 H 10.363309 8.952138 6.568985 7.073579 7.900927 31 32 33 34 35 31 H 0.000000 32 H 2.474264 0.000000 33 H 4.290659 2.483822 0.000000 34 H 10.337546 9.261755 7.365916 0.000000 35 H 10.829441 9.502913 7.330670 1.761124 0.000000 36 H 10.411557 9.459720 7.350657 1.761749 1.763618 37 H 5.886442 4.328959 2.778352 5.043568 5.356547 38 H 6.751090 4.759149 2.765506 5.506733 5.248722 39 H 7.147641 5.235473 3.895363 5.246926 5.383138 36 37 38 39 36 H 0.000000 37 H 5.539047 0.000000 38 H 5.823521 1.773220 0.000000 39 H 6.079801 1.774783 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2785471 0.2146927 0.1462065 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2040.6868138738 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2040.6560165722 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46611316 A.U. after 6 cycles Convg = 0.4114D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13815584D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042873 0.000019815 -0.000009387 2 16 0.000394854 -0.000079579 -0.000629845 3 7 0.000078550 0.000139639 -0.000566146 4 6 0.000024723 0.000239200 -0.000410353 5 6 0.000039764 0.000180565 -0.000389248 6 13 -0.000555773 -0.000755094 0.000021902 7 8 0.000023613 0.000009882 -0.000291262 8 6 0.000313398 0.000021856 -0.000096400 9 6 0.000293699 0.000076760 0.000013856 10 6 -0.000080865 0.000128762 0.000220037 11 6 -0.000459402 0.000122857 0.000327168 12 6 -0.000440920 0.000066192 0.000214648 13 6 0.000233058 0.000195903 -0.000274427 14 6 0.000290700 0.000200900 0.000028509 15 6 0.000149715 0.000203338 0.000211557 16 6 -0.000056817 0.000131351 0.000029128 17 6 -0.000113765 0.000111989 -0.000291822 18 6 -0.000174355 -0.000187205 -0.000330889 19 8 -0.000463148 -0.000480122 0.000195145 20 6 0.000858639 0.000281924 0.001641556 21 7 0.000158439 -0.000627286 0.000350580 22 6 -0.000355365 -0.000103480 0.000088801 23 1 0.000003182 0.000036043 -0.000019052 24 1 0.000052663 -0.000001516 -0.000023197 25 1 0.000049845 0.000006311 -0.000005856 26 1 -0.000006946 0.000015075 0.000025946 27 1 -0.000065816 0.000014372 0.000044281 28 1 -0.000064443 0.000004336 0.000028471 29 1 0.000030731 0.000017453 -0.000035754 30 1 0.000039677 0.000019465 0.000012259 31 1 0.000016415 0.000022669 0.000042805 32 1 -0.000015997 0.000009667 0.000014009 33 1 -0.000025212 0.000007040 -0.000036986 34 1 0.000001353 -0.000016853 -0.000024767 35 1 -0.000039000 -0.000012755 -0.000046997 36 1 0.000002830 -0.000012626 -0.000046412 37 1 -0.000035836 -0.000025886 -0.000009649 38 1 -0.000034870 0.000020102 -0.000008296 39 1 -0.000024443 -0.000001066 0.000036089 ------------------------------------------------------------------- Cartesian Forces: Max 0.001641556 RMS 0.000270595 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000264 Magnitude of corrector gradient = 0.0029255761 Magnitude of analytic gradient = 0.0029269293 Magnitude of difference = 0.0001896171 Angle between gradients (degrees)= 3.7132 Pt 79 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17221 NET REACTION COORDINATE UP TO THIS POINT = 6.54898 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.864379 -1.402060 -0.608395 2 16 0 1.168568 -0.020555 -1.522384 3 7 0 -0.490800 -0.014436 -1.195992 4 6 0 -1.002871 -0.793991 -0.319296 5 6 0 -2.435732 -0.805584 -0.051320 6 13 0 1.247948 2.539089 0.444830 7 8 0 1.740896 1.217620 -0.834198 8 6 0 1.734987 -2.657402 -1.195796 9 6 0 2.273580 -3.760522 -0.550297 10 6 0 2.946486 -3.594537 0.656097 11 6 0 3.076081 -2.332560 1.223739 12 6 0 2.528526 -1.220444 0.595314 13 6 0 -2.930607 -1.688415 0.910423 14 6 0 -4.293523 -1.750658 1.160644 15 6 0 -5.161475 -0.926368 0.454967 16 6 0 -4.670176 -0.031073 -0.493002 17 6 0 -3.311790 0.032305 -0.748012 18 6 0 2.930372 3.229698 1.135924 19 8 0 0.136852 3.605164 -0.322424 20 6 0 -0.278018 0.615061 2.269614 21 7 0 0.319284 1.396605 1.635718 22 6 0 -1.184159 3.401136 -0.718682 23 1 0 -0.398964 -1.501350 0.255787 24 1 0 1.222593 -2.772123 -2.145776 25 1 0 2.177999 -4.744394 -0.993387 26 1 0 3.376843 -4.455588 1.153915 27 1 0 3.599939 -2.209166 2.163712 28 1 0 2.614845 -0.232874 1.029777 29 1 0 -2.242607 -2.312086 1.470632 30 1 0 -4.677039 -2.435427 1.907319 31 1 0 -6.227267 -0.975327 0.647696 32 1 0 -5.351584 0.616072 -1.032246 33 1 0 -2.910801 0.722981 -1.479976 34 1 0 2.759565 3.959980 1.933802 35 1 0 3.512314 3.733685 0.357727 36 1 0 3.563027 2.438701 1.553844 37 1 0 -1.743123 2.769214 -0.010978 38 1 0 -1.241036 2.916822 -1.705261 39 1 0 -1.705238 4.363024 -0.790789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796687 0.000000 3 N 2.796005 1.691175 0.000000 4 C 2.945242 2.600148 1.280046 0.000000 5 C 4.376879 3.971307 2.391432 1.457750 0.000000 6 Al 4.125763 3.229242 3.498003 4.093835 5.000249 7 O 2.632291 1.527820 2.574747 3.440924 4.706429 8 C 1.392001 2.716699 3.455344 3.425846 4.704673 9 C 2.394403 4.019124 4.700200 4.425924 5.581958 10 C 2.752608 4.547540 5.297386 4.938812 6.103029 11 C 2.385533 4.065115 4.894021 4.624500 5.859822 12 C 1.386720 2.788165 3.712083 3.672756 5.023355 13 C 5.037926 5.050104 3.632058 2.455274 1.396153 14 C 6.416446 6.326637 4.798843 3.732804 2.411101 15 C 7.121773 6.693270 5.037111 4.232139 2.774994 16 C 6.677824 5.928800 4.238119 3.749846 2.405762 17 C 5.373046 4.547094 2.856721 2.489512 1.398182 18 C 5.062823 4.553536 5.259910 5.811896 6.818219 19 O 5.304567 3.956031 3.776053 4.544397 5.113353 20 C 4.116015 4.108025 3.528735 3.035341 3.472851 21 N 3.905879 3.564159 3.265862 3.220075 3.909711 22 C 5.690030 4.229566 3.517770 4.217993 4.439403 23 H 2.424746 2.794960 2.080146 1.093518 2.174127 24 H 2.156966 2.821819 3.382698 3.493097 4.651598 25 H 3.379019 4.859367 5.434707 5.116445 6.139074 26 H 3.836315 5.631036 6.340706 5.895722 6.968583 27 H 3.368704 4.928375 5.730497 5.417925 6.580709 28 H 2.147977 2.941143 3.827113 3.901630 5.196643 29 H 4.692317 5.083835 3.931782 2.654318 2.150160 30 H 7.084265 7.194831 5.745983 4.599091 3.393540 31 H 8.199671 7.766545 6.101602 5.316227 3.859167 32 H 7.504841 6.569469 4.904240 4.626865 3.389029 33 H 5.298849 4.146794 2.545748 2.699737 2.145520 34 H 6.001300 5.506464 6.013025 6.467814 7.324098 35 H 5.479503 4.808562 5.699769 6.430015 7.493432 36 H 4.723572 4.609181 5.478411 5.899692 7.006214 37 H 5.547117 4.306403 3.274336 3.652323 3.641499 38 H 5.431341 3.803659 3.068303 3.968344 4.244894 39 H 6.783188 5.292425 4.560834 5.225938 5.272091 6 7 8 9 10 6 Al 0.000000 7 O 1.903993 0.000000 8 C 5.471049 3.891861 0.000000 9 C 6.459667 5.014604 1.386948 0.000000 10 C 6.367969 5.179892 2.403218 1.391309 0.000000 11 C 5.261343 4.315275 2.785356 2.414599 1.389820 12 C 3.974495 2.933943 2.429532 2.798110 2.411369 13 C 5.962289 5.771628 5.209881 5.788859 6.183705 14 C 7.044303 7.014576 6.535895 7.077691 7.488136 15 C 7.286301 7.341754 7.299499 8.020164 8.538068 16 C 6.519927 6.540450 6.958278 7.882120 8.487181 17 C 5.338356 5.190572 5.736287 6.754331 7.368278 18 C 1.945534 3.056909 6.443897 7.220657 6.841102 19 O 1.720387 2.921513 6.522006 7.672736 7.790202 20 C 3.059460 3.751365 5.173999 5.797264 5.542704 21 N 1.893647 2.855433 5.143604 5.932444 5.724801 22 C 2.830552 3.651990 6.742028 7.954474 8.239641 23 H 4.367287 3.627652 2.827949 3.591117 3.966575 24 H 5.909386 4.231657 1.085436 2.151060 3.390968 25 H 7.482151 5.980134 2.143073 1.083267 2.152566 26 H 7.345781 6.230104 3.383829 2.145843 1.083715 27 H 5.570668 4.917963 3.868495 3.395847 2.149222 28 H 3.145528 2.518357 3.406709 3.880387 3.398589 29 H 6.063838 5.799945 4.801076 5.155392 5.406924 30 H 7.873382 7.877217 7.126897 7.490451 7.811992 31 H 8.262633 8.396228 8.344179 9.025347 9.540339 32 H 7.030901 7.120699 7.807808 8.805111 9.457150 33 H 4.929332 4.722286 5.752486 6.916929 7.583639 34 H 2.553617 4.027412 7.391474 8.124844 7.664085 35 H 2.561640 3.299877 6.813099 7.649974 7.356087 36 H 2.568965 3.242521 6.072275 6.672365 6.130745 37 H 3.034340 3.901733 6.553564 7.685195 7.933142 38 H 3.310682 3.540898 6.339420 7.633701 8.093773 39 H 3.684400 4.665972 7.828510 9.048803 9.330316 11 12 13 14 15 11 C 0.000000 12 C 1.389797 0.000000 13 C 6.049247 5.488208 0.000000 14 C 7.392810 6.865936 1.387092 0.000000 15 C 8.392003 7.696901 2.401027 1.389524 0.000000 16 C 8.261267 7.377014 2.782532 2.415240 1.393403 17 C 7.091211 6.122352 2.420038 2.790290 2.405731 18 C 5.564858 4.500834 7.654395 8.774349 9.122202 19 O 6.803400 5.463410 6.241090 7.107217 7.015083 20 C 4.586098 3.748206 3.766913 4.790691 5.432964 21 N 4.655784 3.579405 4.539295 5.604368 6.068698 22 C 7.402561 6.072036 5.622064 6.304046 5.993646 23 H 3.701861 2.960470 2.621595 4.006059 4.801228 24 H 3.870693 3.409801 5.269141 6.511785 7.136316 25 H 3.396932 3.881374 6.249908 7.448684 8.398984 26 H 2.145363 3.390846 6.892058 8.133339 9.265355 27 H 1.083144 2.141347 6.670078 7.970139 9.018190 28 H 2.158481 1.082361 5.734535 7.074344 7.828314 29 H 5.324454 4.972079 1.084502 2.148848 3.386973 30 H 7.783876 7.424130 2.145192 1.083289 2.149713 31 H 9.419457 8.759379 3.383118 2.145605 1.084183 32 H 9.209204 8.253355 3.865974 3.395537 2.151061 33 H 7.244940 6.137590 3.395472 3.873458 3.395568 34 H 6.340381 5.355532 8.082681 9.107975 9.423705 35 H 6.143256 5.056449 8.438950 9.573597 9.846835 36 H 4.807391 3.921519 7.721034 8.912390 9.415315 37 H 7.125822 5.876389 4.704207 5.320383 5.055647 38 H 7.400848 6.051381 5.559197 6.270284 5.899706 39 H 8.470548 7.142910 6.404340 6.919857 6.440120 16 17 18 19 20 16 C 0.000000 17 C 1.383567 0.000000 18 C 8.429374 7.262033 0.000000 19 O 6.029829 4.983932 3.173564 0.000000 20 C 5.228823 4.318500 4.291310 3.978882 0.000000 21 N 5.609316 4.552821 3.229211 2.957251 1.170216 22 C 4.897276 3.984558 4.516450 1.394172 4.184881 23 H 4.578826 3.441550 5.851660 5.167002 2.923922 24 H 6.705948 5.511732 7.050384 6.721104 5.763725 25 H 8.328461 7.281129 8.287712 8.621577 6.738171 26 H 9.329693 8.276250 7.698265 8.812086 6.349352 27 H 8.955279 7.827792 5.575474 7.209735 4.798543 28 H 7.445207 6.193211 3.478538 4.764393 3.259577 29 H 3.866778 3.400250 7.588353 6.625008 3.614716 30 H 3.397426 3.873549 9.516374 8.039530 5.365456 31 H 2.148800 3.385753 10.088753 7.900888 6.368164 32 H 1.083466 2.140638 8.951134 6.289789 6.053376 33 H 2.153628 1.083327 6.873563 4.351448 4.582862 34 H 8.776043 7.712335 1.095033 3.477798 4.530802 35 H 9.047114 7.841637 1.094646 3.445702 5.267613 36 H 8.836005 7.638874 1.095712 4.076726 4.311800 37 H 4.079412 3.239539 4.834147 2.080893 3.462371 38 H 4.681737 3.677607 5.056765 2.069935 4.693096 39 H 5.309202 4.619304 5.146410 2.046219 5.044825 21 22 23 24 25 21 N 0.000000 22 C 3.438268 0.000000 23 H 3.289108 5.059693 0.000000 24 H 5.700347 6.777771 3.164146 0.000000 25 H 6.933894 8.816418 4.326489 2.476015 0.000000 26 H 6.620345 9.275639 4.877589 4.285184 2.476195 27 H 4.903372 7.916519 4.486915 4.953825 4.291453 28 H 2.879577 5.540358 3.360229 4.297708 4.963652 29 H 4.510535 6.209213 2.352055 5.029678 5.615093 30 H 6.302498 7.291198 4.679955 7.165654 7.793392 31 H 7.032750 6.815670 5.865101 8.156738 9.356682 32 H 6.315537 5.022185 5.538136 7.479280 9.242874 33 H 4.538146 3.276184 3.777545 5.453805 7.484974 34 H 3.551720 4.785492 6.528259 8.020377 9.201781 35 H 4.158202 4.829710 6.535600 7.337293 8.688137 36 H 3.408011 5.350367 5.736403 6.805696 7.746195 37 H 2.974757 1.101187 4.485046 6.637714 8.531977 38 H 3.988458 1.100515 4.906632 6.215112 8.419667 39 H 4.334313 1.096335 6.098570 7.830614 9.902810 26 27 28 29 30 26 H 0.000000 27 H 2.473030 0.000000 28 H 4.292711 2.482327 0.000000 29 H 6.022718 5.884411 5.302105 0.000000 30 H 8.337486 8.284039 7.667652 2.476361 0.000000 31 H 10.227776 10.019712 8.881451 4.282717 2.474217 32 H 10.328914 9.915941 8.272644 4.950177 4.290419 33 H 8.560924 8.016463 6.143719 4.285347 4.956702 34 H 8.474140 6.230365 4.291646 8.035861 9.808415 35 H 8.229001 6.211822 4.121976 8.420749 10.369410 36 H 6.908388 4.687853 2.882881 7.502152 9.580227 37 H 8.931338 7.619833 5.393291 5.316414 6.275031 38 H 9.157081 8.042372 5.680567 6.199268 7.314603 39 H 10.362304 8.948054 6.565048 7.068231 7.894956 31 32 33 34 35 31 H 0.000000 32 H 2.474182 0.000000 33 H 4.290708 2.483810 0.000000 34 H 10.333173 9.261204 7.367843 0.000000 35 H 10.822121 9.498432 7.327885 1.761208 0.000000 36 H 10.408004 9.459394 7.352429 1.761877 1.763591 37 H 5.879029 4.324350 2.776419 5.047206 5.355908 38 H 6.748906 4.758467 2.766191 5.507792 5.245714 39 H 7.142547 5.233908 3.895931 5.245980 5.379405 36 37 38 39 36 H 0.000000 37 H 5.541943 0.000000 38 H 5.824894 1.773267 0.000000 39 H 6.079058 1.774760 1.772920 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2786002 0.2146520 0.1463311 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2040.6666820649 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2040.6358815144 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46624655 A.U. after 10 cycles Convg = 0.4737D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13797459D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032633 0.000016545 -0.000015298 2 16 0.000374427 -0.000071420 -0.000607649 3 7 0.000075039 0.000121960 -0.000529292 4 6 0.000034116 0.000233592 -0.000355587 5 6 0.000048148 0.000190293 -0.000331653 6 13 -0.000510513 -0.000693571 0.000032050 7 8 0.000012675 0.000003918 -0.000265461 8 6 0.000325899 0.000027070 -0.000106419 9 6 0.000301848 0.000076271 0.000020153 10 6 -0.000095169 0.000135221 0.000218663 11 6 -0.000472496 0.000118606 0.000328744 12 6 -0.000448730 0.000070201 0.000195820 13 6 0.000222220 0.000209939 -0.000226794 14 6 0.000277764 0.000208012 0.000036719 15 6 0.000145281 0.000200564 0.000188665 16 6 -0.000036625 0.000130085 0.000022873 17 6 -0.000094746 0.000120056 -0.000258026 18 6 -0.000146078 -0.000161594 -0.000321393 19 8 -0.000487663 -0.000477603 0.000213828 20 6 0.000756362 0.000157724 0.001447246 21 7 0.000224005 -0.000527329 0.000271913 22 6 -0.000371932 -0.000132074 0.000100113 23 1 -0.000010184 0.000002416 -0.000053925 24 1 0.000052233 0.000000756 -0.000011534 25 1 0.000045342 0.000011955 0.000000723 26 1 -0.000009637 0.000013633 0.000023287 27 1 -0.000064806 0.000009838 0.000026629 28 1 -0.000053752 -0.000007778 0.000014938 29 1 0.000021629 0.000021132 -0.000021156 30 1 0.000031358 0.000019927 0.000007712 31 1 0.000021422 0.000016062 0.000024900 32 1 -0.000007366 0.000005766 0.000008564 33 1 -0.000012897 0.000005131 -0.000021710 34 1 0.000002229 -0.000016694 -0.000020268 35 1 -0.000036384 -0.000011298 -0.000022695 36 1 -0.000003551 -0.000004298 -0.000041752 37 1 -0.000031203 -0.000018924 -0.000016347 38 1 -0.000026310 0.000017221 0.000010086 39 1 -0.000019323 -0.000021311 0.000033332 ------------------------------------------------------------------- Cartesian Forces: Max 0.001447246 RMS 0.000249219 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.864387 -1.402046 -0.608439 2 16 0 1.168576 -0.020557 -1.522433 3 7 0 -0.490781 -0.014423 -1.195959 4 6 0 -1.002862 -0.794061 -0.319343 5 6 0 -2.435692 -0.805512 -0.051195 6 13 0 1.247955 2.539101 0.444816 7 8 0 1.740874 1.217619 -0.834232 8 6 0 1.735044 -2.657391 -1.195823 9 6 0 2.273605 -3.760500 -0.550281 10 6 0 2.946432 -3.594504 0.656139 11 6 0 3.075986 -2.332526 1.223761 12 6 0 2.528470 -1.220424 0.595289 13 6 0 -2.930607 -1.688316 0.910554 14 6 0 -4.293538 -1.750582 1.160657 15 6 0 -5.161456 -0.926358 0.454864 16 6 0 -4.670109 -0.031043 -0.493050 17 6 0 -3.311710 0.032370 -0.747927 18 6 0 2.930350 3.229742 1.136008 19 8 0 0.136730 3.605111 -0.322341 20 6 0 -0.277941 0.614965 2.269517 21 7 0 0.319364 1.396540 1.635633 22 6 0 -1.184242 3.400971 -0.718646 23 1 0 -0.399085 -1.501982 0.255146 24 1 0 1.222625 -2.772129 -2.145773 25 1 0 2.177986 -4.744378 -0.993325 26 1 0 3.376772 -4.455557 1.153966 27 1 0 3.599916 -2.209121 2.163671 28 1 0 2.614948 -0.232846 1.029645 29 1 0 -2.242675 -2.311932 1.470899 30 1 0 -4.677135 -2.435369 1.907269 31 1 0 -6.227268 -0.975470 0.647351 32 1 0 -5.351468 0.616039 -1.032417 33 1 0 -2.910603 0.723048 -1.479812 34 1 0 2.759379 3.959963 1.933910 35 1 0 3.512509 3.733790 0.358059 36 1 0 3.562871 2.438731 1.554073 37 1 0 -1.743277 2.769304 -0.010804 38 1 0 -1.240990 2.916314 -1.705029 39 1 0 -1.705295 4.362806 -0.791137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796678 0.000000 3 N 2.795978 1.691179 0.000000 4 C 2.945223 2.600169 1.280047 0.000000 5 C 4.376877 3.971327 2.391440 1.457750 0.000000 6 Al 4.125770 3.229275 3.497974 4.093908 5.000171 7 O 2.632277 1.527817 2.574695 3.440938 4.706368 8 C 1.391991 2.716699 3.455369 3.425835 4.704749 9 C 2.394399 4.019122 4.700194 4.425871 5.581982 10 C 2.752608 4.547532 5.297328 4.938722 6.102955 11 C 2.385524 4.065095 4.893922 4.624397 5.859683 12 C 1.386706 2.788143 3.711992 3.672689 5.023246 13 C 5.037981 5.050163 3.632089 2.455308 1.396154 14 C 6.416480 6.326661 4.798839 3.732811 2.411086 15 C 7.121753 6.693242 5.037068 4.232115 2.774976 16 C 6.677769 5.928742 4.238059 3.749809 2.405755 17 C 5.372987 4.547046 2.856671 2.489468 1.398174 18 C 5.062888 4.553636 5.259925 5.811987 6.818147 19 O 5.304553 3.956058 3.775977 4.544380 5.113166 20 C 4.115889 4.107942 3.528591 3.035302 3.472657 21 N 3.905770 3.564086 3.265741 3.220085 3.909572 22 C 5.689926 4.229501 3.517617 4.217894 4.439157 23 H 2.424680 2.794990 2.080131 1.093497 2.174093 24 H 2.156938 2.821811 3.382728 3.493050 4.651680 25 H 3.379004 4.859357 5.434690 5.116352 6.139080 26 H 3.836314 5.631027 6.340645 5.895624 6.968499 27 H 3.368683 4.928346 5.730411 5.417870 6.580601 28 H 2.147951 2.941116 3.827084 3.901703 5.196646 29 H 4.692493 5.084001 3.931897 2.654436 2.150193 30 H 7.084353 7.194895 5.746005 4.599128 3.393536 31 H 8.199625 7.766487 6.101532 5.316185 3.859132 32 H 7.504731 6.569348 4.904132 4.626795 3.389005 33 H 5.298664 4.146621 2.545580 2.699589 2.145456 34 H 6.001308 5.506497 6.012933 6.467793 7.323875 35 H 5.479711 4.808887 5.700035 6.430309 7.493586 36 H 4.723651 4.609299 5.478387 5.899707 7.006051 37 H 5.547303 4.306650 3.274519 3.652530 3.641480 38 H 5.430848 3.803230 3.067765 3.967834 4.244345 39 H 6.783032 5.292239 4.560598 5.225827 5.271859 6 7 8 9 10 6 Al 0.000000 7 O 1.904008 0.000000 8 C 5.471058 3.891848 0.000000 9 C 6.459655 5.014589 1.386947 0.000000 10 C 6.367935 5.179875 2.403207 1.391294 0.000000 11 C 5.261293 4.315251 2.785328 2.414571 1.389809 12 C 3.974467 2.933921 2.429502 2.798084 2.411359 13 C 5.962243 5.771609 5.210012 5.788938 6.183677 14 C 7.044284 7.014551 6.535984 7.077743 7.488107 15 C 7.286292 7.341700 7.299517 8.020150 8.537995 16 C 6.519870 6.540356 6.958273 7.882086 8.487083 17 C 5.338247 5.190459 5.736301 6.754308 7.368172 18 C 1.945555 3.057015 6.443953 7.220691 6.841117 19 O 1.720386 2.921546 6.522002 7.672706 7.790142 20 C 3.059443 3.751275 5.173877 5.797099 5.542491 21 N 1.893613 2.855335 5.143506 5.932314 5.724633 22 C 2.830556 3.651942 6.741934 7.954352 8.239488 23 H 4.367959 3.628002 2.827505 3.590667 3.966350 24 H 5.909395 4.231644 1.085423 2.151053 3.390947 25 H 7.482130 5.980116 2.143063 1.083258 2.152545 26 H 7.345746 6.230090 3.383812 2.145819 1.083714 27 H 5.570619 4.917927 3.868448 3.395793 2.149181 28 H 3.145534 2.518312 3.406664 3.880339 3.398549 29 H 6.063816 5.800001 4.801353 5.155608 5.407000 30 H 7.873424 7.877245 7.127027 7.490548 7.812022 31 H 8.262698 8.396190 8.344133 9.025273 9.540240 32 H 7.030844 7.120568 7.807733 8.805015 9.457010 33 H 4.929082 4.722035 5.752395 6.916809 7.583429 34 H 2.553557 4.027458 7.391472 8.124822 7.664050 35 H 2.561838 3.300207 6.813305 7.650121 7.356167 36 H 2.568922 3.242652 6.072342 6.672404 6.130759 37 H 3.034477 3.901931 6.553778 7.685357 7.933236 38 H 3.310434 3.540531 6.338947 7.633195 8.093230 39 H 3.684449 4.665848 7.828337 9.048633 9.330164 11 12 13 14 15 11 C 0.000000 12 C 1.389793 0.000000 13 C 6.049154 5.488155 0.000000 14 C 7.392735 6.865894 1.387086 0.000000 15 C 8.391899 7.696828 2.401025 1.389522 0.000000 16 C 8.261129 7.376899 2.782539 2.415236 1.393396 17 C 7.091048 6.122208 2.420033 2.790268 2.405707 18 C 5.564867 4.500873 7.654341 8.774325 9.122195 19 O 6.803322 5.463355 6.240910 7.107039 7.014915 20 C 4.585863 3.748018 3.766766 4.790657 5.432988 21 N 4.655592 3.579241 4.539206 5.604359 6.068728 22 C 7.402397 6.071898 5.621826 6.303808 5.993424 23 H 3.701911 2.960668 2.621618 4.006059 4.801188 24 H 3.870654 3.409756 5.269262 6.511843 7.136293 25 H 3.396897 3.881339 6.249959 7.448696 8.398925 26 H 2.145368 3.390844 6.892017 8.133301 9.265275 27 H 1.083125 2.141341 6.670027 7.970125 9.018156 28 H 2.158447 1.082337 5.734611 7.074452 7.828397 29 H 5.324439 4.972113 1.084497 2.148815 3.386950 30 H 7.783871 7.424159 2.145202 1.083287 2.149689 31 H 9.419362 8.759318 3.383105 2.145599 1.084167 32 H 9.209037 8.253208 3.865974 3.395539 2.151069 33 H 7.244660 6.137316 3.395427 3.873426 3.395563 34 H 6.340345 5.355523 8.082466 9.107792 9.423552 35 H 6.143304 5.056564 8.439089 9.573759 9.847031 36 H 4.807396 3.921564 7.720874 8.912254 9.415199 37 H 7.125877 5.876487 4.704151 5.320293 5.055563 38 H 7.400298 6.050859 5.558659 6.269778 5.899264 39 H 8.470415 7.142786 6.404156 6.919683 6.439939 16 17 18 19 20 16 C 0.000000 17 C 1.383557 0.000000 18 C 8.429325 7.261936 0.000000 19 O 6.029631 4.983708 3.173640 0.000000 20 C 5.228789 4.318349 4.291274 3.978775 0.000000 21 N 5.609289 4.552694 3.229164 2.957162 1.170232 22 C 4.897027 3.984275 4.516517 1.394166 4.184773 23 H 4.578766 3.441479 5.852373 5.167493 2.924694 24 H 6.705920 5.511750 7.050451 6.721106 5.763584 25 H 8.328398 7.281093 8.287745 8.621538 6.737973 26 H 9.329591 8.276139 7.698275 8.812021 6.349140 27 H 8.955194 7.827660 5.575451 7.209661 4.798379 28 H 7.445225 6.193172 3.478550 4.764383 3.259583 29 H 3.866780 3.400262 7.588313 6.624853 3.614512 30 H 3.397406 3.873524 9.516415 8.039394 5.365508 31 H 2.148767 3.385708 10.088833 7.900791 6.368312 32 H 1.083459 2.140611 8.951090 6.289601 6.053383 33 H 2.153651 1.083318 6.873337 4.351123 4.582583 34 H 8.775850 7.712092 1.095035 3.477769 4.530668 35 H 9.047297 7.841791 1.094613 3.446068 5.267661 36 H 8.835861 7.638694 1.095701 4.076741 4.311591 37 H 4.079320 3.239466 4.834249 2.080878 3.462405 38 H 4.681309 3.677099 5.056660 2.069875 4.692620 39 H 5.308943 4.618994 5.146545 2.046198 5.044924 21 22 23 24 25 21 N 0.000000 22 C 3.438198 0.000000 23 H 3.289885 5.060008 0.000000 24 H 5.700238 6.777673 3.163484 0.000000 25 H 6.933742 8.816277 4.325865 2.476009 0.000000 26 H 6.620180 9.275481 4.877354 4.285156 2.476160 27 H 4.903227 7.916378 4.487151 4.953766 4.291391 28 H 2.879553 5.540306 3.360797 4.297651 4.963595 29 H 4.510427 6.208997 2.352211 5.029950 5.615285 30 H 6.302565 7.290994 4.680004 7.165733 7.793436 31 H 7.032889 6.815519 5.865045 8.156619 9.356537 32 H 6.315538 5.021959 5.538043 7.479167 9.242742 33 H 4.537872 3.275816 3.777375 5.453746 7.484862 34 H 3.551588 4.785465 6.528934 8.020379 9.201754 35 H 4.158257 4.830065 6.536395 7.337555 8.688298 36 H 3.407807 5.350349 5.737031 6.805782 7.746238 37 H 2.974849 1.101165 4.485695 6.637933 8.532120 38 H 3.988038 1.100483 4.906366 6.214663 8.419152 39 H 4.334420 1.096302 6.098904 7.830392 9.902603 26 27 28 29 30 26 H 0.000000 27 H 2.473008 0.000000 28 H 4.292682 2.482305 0.000000 29 H 6.022769 5.884417 5.302246 0.000000 30 H 8.337508 8.284111 7.667843 2.476339 0.000000 31 H 10.227670 10.019713 8.881578 4.282680 2.474189 32 H 10.328772 9.915835 8.272635 4.950172 4.290405 33 H 8.560714 8.016199 6.143519 4.285315 4.956667 34 H 8.474105 6.230320 4.291643 8.035645 9.808299 35 H 8.229051 6.211769 4.121995 8.420885 10.369612 36 H 6.908395 4.687805 2.882864 7.502005 9.580152 37 H 8.931417 7.619893 5.393474 5.316372 6.274963 38 H 9.156531 8.041846 5.680133 6.198745 7.314116 39 H 10.362159 8.947982 6.565041 7.068077 7.894835 31 32 33 34 35 31 H 0.000000 32 H 2.474176 0.000000 33 H 4.290694 2.483834 0.000000 34 H 10.333128 9.261035 7.367484 0.000000 35 H 10.822387 9.498625 7.327940 1.761155 0.000000 36 H 10.407965 9.459259 7.352135 1.761824 1.763566 37 H 5.879003 4.324267 2.776293 5.047127 5.356265 38 H 6.748528 4.758119 2.765636 5.507634 5.245985 39 H 7.142456 5.233646 3.895495 5.246092 5.379758 36 37 38 39 36 H 0.000000 37 H 5.541960 0.000000 38 H 5.824682 1.773218 0.000000 39 H 6.079116 1.774714 1.772884 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2786061 0.2146546 0.1463339 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2040.6808670826 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2040.6500657365 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46624673 A.U. after 7 cycles Convg = 0.5220D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13793934D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033554 0.000019080 -0.000020671 2 16 0.000368513 -0.000074731 -0.000608973 3 7 0.000081104 0.000136435 -0.000508406 4 6 0.000024589 0.000208917 -0.000390687 5 6 0.000048753 0.000188844 -0.000331732 6 13 -0.000508424 -0.000691069 0.000023929 7 8 0.000015352 0.000005335 -0.000269021 8 6 0.000318092 0.000022744 -0.000102505 9 6 0.000290956 0.000076799 0.000015845 10 6 -0.000093709 0.000128362 0.000220425 11 6 -0.000464666 0.000120628 0.000319776 12 6 -0.000432233 0.000063677 0.000195913 13 6 0.000222015 0.000210416 -0.000224578 14 6 0.000270581 0.000208989 0.000035259 15 6 0.000148060 0.000196177 0.000178984 16 6 -0.000036027 0.000131385 0.000019266 17 6 -0.000084072 0.000123066 -0.000251687 18 6 -0.000162234 -0.000164069 -0.000303092 19 8 -0.000477822 -0.000471948 0.000218125 20 6 0.000774108 0.000181170 0.001430620 21 7 0.000204087 -0.000553540 0.000301547 22 6 -0.000358350 -0.000139621 0.000104054 23 1 0.000002665 0.000011959 -0.000030613 24 1 0.000051820 -0.000001253 -0.000021541 25 1 0.000047685 0.000006547 -0.000004392 26 1 -0.000008880 0.000014382 0.000025696 27 1 -0.000064275 0.000013768 0.000041049 28 1 -0.000061002 0.000005961 0.000025055 29 1 0.000027984 0.000018492 -0.000026462 30 1 0.000034166 0.000019223 0.000011403 31 1 0.000011400 0.000018722 0.000033870 32 1 -0.000012841 0.000008804 0.000009405 33 1 -0.000018717 0.000008611 -0.000031015 34 1 0.000000057 -0.000015400 -0.000019072 35 1 -0.000031789 -0.000007082 -0.000041827 36 1 0.000002619 -0.000011672 -0.000040935 37 1 -0.000035769 -0.000027086 -0.000005732 38 1 -0.000033122 0.000010992 -0.000009001 39 1 -0.000027121 -0.000002015 0.000031722 ------------------------------------------------------------------- Cartesian Forces: Max 0.001430620 RMS 0.000248160 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000160 Magnitude of corrector gradient = 0.0026804828 Magnitude of analytic gradient = 0.0026842591 Magnitude of difference = 0.0001010483 Angle between gradients (degrees)= 2.1570 Pt 80 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.864403 -1.402040 -0.608478 2 16 0 1.168581 -0.020561 -1.522466 3 7 0 -0.490754 -0.014399 -1.195913 4 6 0 -1.002851 -0.794135 -0.319395 5 6 0 -2.435657 -0.805455 -0.051115 6 13 0 1.247962 2.539104 0.444812 7 8 0 1.740865 1.217614 -0.834249 8 6 0 1.735105 -2.657389 -1.195857 9 6 0 2.273636 -3.760490 -0.550275 10 6 0 2.946382 -3.594484 0.656186 11 6 0 3.075895 -2.332500 1.223803 12 6 0 2.528417 -1.220408 0.595284 13 6 0 -2.930599 -1.688234 0.910643 14 6 0 -4.293542 -1.750515 1.160673 15 6 0 -5.161440 -0.926342 0.454794 16 6 0 -4.670057 -0.031012 -0.493084 17 6 0 -3.311645 0.032432 -0.747870 18 6 0 2.930334 3.229768 1.136055 19 8 0 0.136628 3.605057 -0.322264 20 6 0 -0.277898 0.614854 2.269311 21 7 0 0.319439 1.396497 1.635628 22 6 0 -1.184322 3.400837 -0.718601 23 1 0 -0.399130 -1.502358 0.254783 24 1 0 1.222737 -2.772140 -2.145834 25 1 0 2.178051 -4.744372 -0.993318 26 1 0 3.376697 -4.455530 1.154047 27 1 0 3.599774 -2.209081 2.163740 28 1 0 2.614883 -0.232824 1.029632 29 1 0 -2.242682 -2.311838 1.471023 30 1 0 -4.677170 -2.435300 1.907272 31 1 0 -6.227269 -0.975507 0.647194 32 1 0 -5.351401 0.616039 -1.032510 33 1 0 -2.910508 0.723096 -1.479755 34 1 0 2.759296 3.959950 1.933980 35 1 0 3.512553 3.733853 0.358170 36 1 0 3.562827 2.438741 1.554141 37 1 0 -1.743378 2.769264 -0.010690 38 1 0 -1.241027 2.916039 -1.704923 39 1 0 -1.705381 4.362662 -0.791252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796671 0.000000 3 N 2.795960 1.691173 0.000000 4 C 2.945210 2.600175 1.280045 0.000000 5 C 4.376880 3.971330 2.391439 1.457750 0.000000 6 Al 4.125777 3.229299 3.497926 4.093976 5.000106 7 O 2.632266 1.527819 2.574641 3.440957 4.706319 8 C 1.391989 2.716705 3.455408 3.425829 4.704821 9 C 2.394398 4.019126 4.700202 4.425826 5.582010 10 C 2.752610 4.547530 5.297281 4.938639 6.102892 11 C 2.385523 4.065083 4.893833 4.624304 5.859563 12 C 1.386704 2.788128 3.711905 3.672628 5.023151 13 C 5.038023 5.050191 3.632100 2.455325 1.396154 14 C 6.416511 6.326671 4.798833 3.732816 2.411080 15 C 7.121749 6.693218 5.037041 4.232105 2.774969 16 C 6.677739 5.928696 4.238021 3.749791 2.405752 17 C 5.372952 4.547002 2.856634 2.489445 1.398170 18 C 5.062929 4.553696 5.259898 5.812062 6.818083 19 O 5.304540 3.956074 3.775888 4.544371 5.113002 20 C 4.115700 4.107752 3.528320 3.035161 3.472402 21 N 3.905731 3.564078 3.265680 3.220160 3.909508 22 C 5.689858 4.229458 3.517485 4.217830 4.438950 23 H 2.424637 2.795005 2.080129 1.093498 2.174095 24 H 2.156936 2.821827 3.382830 3.493083 4.651832 25 H 3.379003 4.859364 5.434723 5.116315 6.139146 26 H 3.836316 5.631025 6.340593 5.895530 6.968422 27 H 3.368682 4.928330 5.730298 5.417766 6.580439 28 H 2.147951 2.941097 3.826975 3.901659 5.196525 29 H 4.692569 5.084058 3.931924 2.654468 2.150194 30 H 7.084405 7.194920 5.746007 4.599140 3.393531 31 H 8.199621 7.766463 6.101506 5.316177 3.859129 32 H 7.504684 6.569283 4.904085 4.626772 3.389004 33 H 5.298594 4.146543 2.545521 2.699552 2.145452 34 H 6.001322 5.506529 6.012861 6.467825 7.323744 35 H 5.479800 4.809015 5.700090 6.430446 7.493600 36 H 4.723681 4.609348 5.478339 5.899748 7.005959 37 H 5.547361 4.306750 3.274538 3.652601 3.641360 38 H 5.430626 3.803041 3.067485 3.967594 4.244024 39 H 6.782961 5.292162 4.560453 5.225778 5.271674 6 7 8 9 10 6 Al 0.000000 7 O 1.904019 0.000000 8 C 5.471073 3.891843 0.000000 9 C 6.459650 5.014579 1.386948 0.000000 10 C 6.367904 5.179861 2.403207 1.391292 0.000000 11 C 5.261244 4.315228 2.785323 2.414565 1.389807 12 C 3.974435 2.933898 2.429495 2.798077 2.411356 13 C 5.962193 5.771584 5.210124 5.789005 6.183642 14 C 7.044256 7.014526 6.536072 7.077794 7.488072 15 C 7.286278 7.341662 7.299555 8.020157 8.537934 16 C 6.519823 6.540290 6.958294 7.882078 8.487008 17 C 5.338155 5.190373 5.736332 6.754307 7.368093 18 C 1.945562 3.057073 6.443989 7.220710 6.841121 19 O 1.720385 2.921573 6.522003 7.672683 7.790088 20 C 3.059375 3.751108 5.173698 5.796898 5.542263 21 N 1.893606 2.855301 5.143483 5.932249 5.724511 22 C 2.830569 3.651925 6.741879 7.954270 8.239373 23 H 4.368344 3.628198 2.827262 3.590398 3.966178 24 H 5.909432 4.231648 1.085424 2.151054 3.390947 25 H 7.482132 5.980110 2.143064 1.083258 2.152542 26 H 7.345708 6.230074 3.383812 2.145818 1.083714 27 H 5.570547 4.917898 3.868445 3.395790 2.149182 28 H 3.145484 2.518280 3.406660 3.880333 3.398546 29 H 6.063772 5.799997 4.801504 5.155712 5.406988 30 H 7.873415 7.877239 7.127131 7.490619 7.812008 31 H 8.262718 8.396167 8.344157 9.025267 9.540177 32 H 7.030807 7.120494 7.807726 8.804984 9.456923 33 H 4.928967 4.721917 5.752390 6.916779 7.583330 34 H 2.553538 4.027493 7.391483 8.124812 7.664022 35 H 2.561895 3.300333 6.813391 7.650187 7.356214 36 H 2.568907 3.242700 6.072363 6.672408 6.130752 37 H 3.034562 3.902027 6.553856 7.685392 7.933213 38 H 3.310363 3.540395 6.338739 7.632962 8.092968 39 H 3.684489 4.665811 7.828267 9.048550 9.330067 11 12 13 14 15 11 C 0.000000 12 C 1.389790 0.000000 13 C 6.049059 5.488093 0.000000 14 C 7.392651 6.865843 1.387086 0.000000 15 C 8.391802 7.696761 2.401027 1.389523 0.000000 16 C 8.261012 7.376805 2.782544 2.415236 1.393393 17 C 7.090914 6.122091 2.420032 2.790262 2.405700 18 C 5.564864 4.500893 7.654285 8.774292 9.122180 19 O 6.803249 5.463301 6.240743 7.106874 7.014765 20 C 4.585621 3.747794 3.766565 4.790557 5.432931 21 N 4.655435 3.579119 4.539154 5.604361 6.068772 22 C 7.402266 6.071790 5.621617 6.303598 5.993231 23 H 3.701882 2.960738 2.621648 4.006078 4.801187 24 H 3.870649 3.409751 5.269450 6.511992 7.136383 25 H 3.396891 3.881332 6.250068 7.448783 8.398959 26 H 2.145367 3.390841 6.891962 8.133247 9.265198 27 H 1.083127 2.141339 6.669880 7.969998 9.018026 28 H 2.158443 1.082339 5.734522 7.074383 7.828321 29 H 5.324359 4.972075 1.084498 2.148820 3.386956 30 H 7.783811 7.424134 2.145201 1.083287 2.149689 31 H 9.419276 8.759264 3.383108 2.145600 1.084170 32 H 9.208917 8.253108 3.865980 3.395540 2.151069 33 H 7.244509 6.137174 3.395426 3.873421 3.395559 34 H 6.340309 5.355513 8.082333 9.107685 9.423476 35 H 6.143341 5.056625 8.439103 9.573788 9.847077 36 H 4.807387 3.921579 7.720789 8.912194 9.415157 37 H 7.125824 5.876472 4.704003 5.320135 5.055426 38 H 7.400028 6.050608 5.558343 6.269467 5.898976 39 H 8.470316 7.142703 6.403980 6.919503 6.439763 16 17 18 19 20 16 C 0.000000 17 C 1.383556 0.000000 18 C 8.429278 7.261847 0.000000 19 O 6.029461 4.983510 3.173693 0.000000 20 C 5.228673 4.318126 4.291246 3.978618 0.000000 21 N 5.609302 4.552637 3.229121 2.957109 1.170185 22 C 4.896815 3.984032 4.516570 1.394166 4.184606 23 H 4.578754 3.441459 5.852776 5.167756 2.924997 24 H 6.705997 5.511855 7.050502 6.721137 5.763431 25 H 8.328420 7.281130 8.287766 8.621525 6.737784 26 H 9.329504 8.276050 7.698270 8.811957 6.348911 27 H 8.955044 7.827488 5.575425 7.209563 4.798135 28 H 7.445116 6.193029 3.478559 4.764315 3.259378 29 H 3.866786 3.400261 7.588260 6.624699 3.614300 30 H 3.397405 3.873518 9.516401 8.039241 5.365454 31 H 2.148770 3.385707 10.088856 7.900671 6.368322 32 H 1.083460 2.140613 8.951055 6.289447 6.053301 33 H 2.153651 1.083320 6.873231 4.350923 4.582341 34 H 8.775745 7.711941 1.095036 3.477782 4.530636 35 H 9.047318 7.841780 1.094617 3.446222 5.267650 36 H 8.835790 7.638582 1.095704 4.076766 4.311520 37 H 4.079180 3.239313 4.834322 2.080877 3.462299 38 H 4.681017 3.676765 5.056662 2.069885 4.692292 39 H 5.308727 4.618751 5.146632 2.046195 5.044880 21 22 23 24 25 21 N 0.000000 22 C 3.438178 0.000000 23 H 3.290355 5.060171 0.000000 24 H 5.700258 6.777652 3.163189 0.000000 25 H 6.933691 8.816204 4.325537 2.476009 0.000000 26 H 6.620043 9.275354 4.877168 4.285156 2.476158 27 H 4.903029 7.916227 4.487183 4.953763 4.291388 28 H 2.879406 5.540196 3.361009 4.297649 4.963590 29 H 4.510356 6.208804 2.352272 5.030176 5.615432 30 H 6.302584 7.290796 4.680035 7.165894 7.793541 31 H 7.032979 6.815358 5.865046 8.156684 9.356550 32 H 6.315576 5.021772 5.538025 7.479208 9.242737 33 H 4.537801 3.275573 3.777339 5.453811 7.484869 34 H 3.551507 4.785490 6.529331 8.020407 9.201747 35 H 4.158258 4.830214 6.536808 7.337659 8.688367 36 H 3.407708 5.350365 5.737394 6.805814 7.746242 37 H 2.974906 1.101166 4.486004 6.638060 8.532168 38 H 3.987899 1.100489 4.906269 6.214492 8.418930 39 H 4.334487 1.096307 6.099094 7.830337 9.902523 26 27 28 29 30 26 H 0.000000 27 H 2.473009 0.000000 28 H 4.292678 2.482298 0.000000 29 H 6.022732 5.884276 5.302175 0.000000 30 H 8.337472 8.284006 7.667802 2.476346 0.000000 31 H 10.227590 10.019600 8.881525 4.282687 2.474186 32 H 10.328675 9.915687 8.272526 4.950179 4.290405 33 H 8.560608 8.016015 6.143351 4.285313 4.956663 34 H 8.474065 6.230260 4.291625 8.035511 9.808208 35 H 8.229087 6.211776 4.122038 8.420900 10.369654 36 H 6.908378 4.687774 2.882874 7.501922 9.580111 37 H 8.931373 7.619799 5.393444 5.316237 6.274807 38 H 9.156260 8.041565 5.679892 6.198439 7.313813 39 H 10.362056 8.947875 6.564967 7.067923 7.894673 31 32 33 34 35 31 H 0.000000 32 H 2.474180 0.000000 33 H 4.290695 2.483837 0.000000 34 H 10.333097 9.260951 7.367326 0.000000 35 H 10.822465 9.498655 7.327915 1.761163 0.000000 36 H 10.407959 9.459200 7.352009 1.761822 1.763573 37 H 5.878895 4.324157 2.776176 5.047132 5.356426 38 H 6.748274 4.757869 2.765298 5.507626 5.246112 39 H 7.142314 5.233436 3.895230 5.246180 5.379908 36 37 38 39 36 H 0.000000 37 H 5.541998 0.000000 38 H 5.824630 1.773225 0.000000 39 H 6.079174 1.774722 1.772890 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2786116 0.2146572 0.1463363 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2040.6933615219 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2040.6625593067 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46624677 A.U. after 6 cycles Convg = 0.6986D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13789989D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032108 0.000019438 -0.000020957 2 16 0.000367100 -0.000074447 -0.000607599 3 7 0.000082196 0.000140424 -0.000502682 4 6 0.000024761 0.000202016 -0.000395475 5 6 0.000049039 0.000186287 -0.000336917 6 13 -0.000509412 -0.000692893 0.000023533 7 8 0.000017095 0.000006568 -0.000271134 8 6 0.000316733 0.000021753 -0.000104702 9 6 0.000289690 0.000074993 0.000014250 10 6 -0.000092990 0.000127629 0.000220544 11 6 -0.000462040 0.000121600 0.000322065 12 6 -0.000430595 0.000066502 0.000198500 13 6 0.000222580 0.000207965 -0.000227951 14 6 0.000270864 0.000208633 0.000036181 15 6 0.000145130 0.000196856 0.000182140 16 6 -0.000037626 0.000132529 0.000019881 17 6 -0.000085564 0.000124089 -0.000254952 18 6 -0.000161876 -0.000164162 -0.000305446 19 8 -0.000475784 -0.000470888 0.000215563 20 6 0.000724154 0.000114946 0.001488473 21 7 0.000253224 -0.000488865 0.000248622 22 6 -0.000359529 -0.000137566 0.000102780 23 1 0.000003137 0.000018418 -0.000025106 24 1 0.000052150 -0.000001299 -0.000021396 25 1 0.000047624 0.000006875 -0.000004460 26 1 -0.000009002 0.000014253 0.000025752 27 1 -0.000065137 0.000013517 0.000040064 28 1 -0.000062230 0.000004340 0.000024804 29 1 0.000027310 0.000018671 -0.000027221 30 1 0.000034259 0.000019660 0.000011496 31 1 0.000013648 0.000019256 0.000033716 32 1 -0.000012353 0.000008747 0.000009845 33 1 -0.000019260 0.000007678 -0.000030436 34 1 0.000000627 -0.000015280 -0.000019753 35 1 -0.000034211 -0.000008709 -0.000039734 36 1 0.000002084 -0.000010491 -0.000041796 37 1 -0.000034832 -0.000026662 -0.000006741 38 1 -0.000032780 0.000012405 -0.000005974 39 1 -0.000026075 -0.000004784 0.000032223 ------------------------------------------------------------------- Cartesian Forces: Max 0.001488473 RMS 0.000248161 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000046 Magnitude of corrector gradient = 0.0026738332 Magnitude of analytic gradient = 0.0026842730 Magnitude of difference = 0.0000533883 Angle between gradients (degrees)= 1.1198 Pt 80 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.864396 -1.402045 -0.608454 2 16 0 1.168578 -0.020561 -1.522443 3 7 0 -0.490765 -0.014403 -1.195910 4 6 0 -1.002863 -0.794127 -0.319382 5 6 0 -2.435678 -0.805496 -0.051153 6 13 0 1.247961 2.539104 0.444813 7 8 0 1.740870 1.217617 -0.834242 8 6 0 1.735056 -2.657390 -1.195829 9 6 0 2.273603 -3.760499 -0.550275 10 6 0 2.946415 -3.594502 0.656147 11 6 0 3.075968 -2.332522 1.223760 12 6 0 2.528464 -1.220421 0.595277 13 6 0 -2.930612 -1.688293 0.910595 14 6 0 -4.293553 -1.750560 1.160659 15 6 0 -5.161459 -0.926359 0.454822 16 6 0 -4.670086 -0.031033 -0.493069 17 6 0 -3.311677 0.032396 -0.747893 18 6 0 2.930342 3.229757 1.136054 19 8 0 0.136703 3.605099 -0.322317 20 6 0 -0.277920 0.614962 2.269500 21 7 0 0.319384 1.396515 1.635591 22 6 0 -1.184260 3.400920 -0.718637 23 1 0 -0.399141 -1.502328 0.254836 24 1 0 1.222629 -2.772132 -2.145772 25 1 0 2.177966 -4.744380 -0.993305 26 1 0 3.376747 -4.455555 1.153978 27 1 0 3.599914 -2.209114 2.163658 28 1 0 2.614957 -0.232836 1.029618 29 1 0 -2.242700 -2.311905 1.470974 30 1 0 -4.677180 -2.435355 1.907252 31 1 0 -6.227289 -0.975517 0.647232 32 1 0 -5.351432 0.616030 -1.032478 33 1 0 -2.910540 0.723079 -1.479758 34 1 0 2.759313 3.959960 1.933966 35 1 0 3.512576 3.733825 0.358167 36 1 0 3.562831 2.438742 1.554172 37 1 0 -1.743311 2.769329 -0.010735 38 1 0 -1.240991 2.916156 -1.704980 39 1 0 -1.705307 4.362760 -0.791248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796674 0.000000 3 N 2.795968 1.691177 0.000000 4 C 2.945217 2.600176 1.280045 0.000000 5 C 4.376882 3.971333 2.391440 1.457750 0.000000 6 Al 4.125775 3.229285 3.497933 4.093975 5.000153 7 O 2.632274 1.527816 2.574659 3.440968 4.706354 8 C 1.391988 2.716697 3.455381 3.425800 4.704765 9 C 2.394398 4.019120 4.700192 4.425822 5.581980 10 C 2.752608 4.547528 5.297304 4.938680 6.102930 11 C 2.385519 4.065087 4.893880 4.624371 5.859646 12 C 1.386702 2.788135 3.711950 3.672683 5.023221 13 C 5.038010 5.050184 3.632096 2.455319 1.396155 14 C 6.416506 6.326674 4.798839 3.732817 2.411085 15 C 7.121760 6.693236 5.037058 4.232115 2.774977 16 C 6.677757 5.928720 4.238040 3.749800 2.405756 17 C 5.372969 4.547023 2.856651 2.489455 1.398172 18 C 5.062917 4.553678 5.259905 5.812060 6.818130 19 O 5.304553 3.956069 3.775934 4.544426 5.113123 20 C 4.115877 4.107928 3.528522 3.035355 3.472614 21 N 3.905731 3.564045 3.265643 3.220119 3.909517 22 C 5.689896 4.229478 3.517550 4.217905 4.439090 23 H 2.424649 2.795013 2.080139 1.093506 2.174095 24 H 2.156931 2.821809 3.382754 3.492996 4.651699 25 H 3.379001 4.859355 5.434691 5.116283 6.139070 26 H 3.836313 5.631023 6.340620 5.895578 6.968470 27 H 3.368678 4.928337 5.730367 5.417863 6.580571 28 H 2.147946 2.941104 3.827035 3.901727 5.196627 29 H 4.692558 5.084055 3.931928 2.654471 2.150204 30 H 7.084400 7.194923 5.746015 4.599144 3.393540 31 H 8.199636 7.766484 6.101526 5.316189 3.859139 32 H 7.504705 6.569311 4.904105 4.626781 3.389005 33 H 5.298616 4.146568 2.545537 2.699558 2.145448 34 H 6.001322 5.506519 6.012877 6.467835 7.323810 35 H 5.479782 4.808995 5.700097 6.430444 7.493644 36 H 4.723692 4.609357 5.478367 5.899763 7.006016 37 H 5.547357 4.306720 3.274549 3.652635 3.641480 38 H 5.430714 3.803110 3.067599 3.967717 4.244186 39 H 6.783005 5.292198 4.560528 5.225855 5.271816 6 7 8 9 10 6 Al 0.000000 7 O 1.904014 0.000000 8 C 5.471062 3.891845 0.000000 9 C 6.459654 5.014587 1.386947 0.000000 10 C 6.367930 5.179873 2.403203 1.391289 0.000000 11 C 5.261284 4.315246 2.785318 2.414562 1.389806 12 C 3.974463 2.933916 2.429493 2.798077 2.411358 13 C 5.962240 5.771612 5.210050 5.788958 6.183674 14 C 7.044290 7.014553 6.536015 7.077760 7.488110 15 C 7.286302 7.341693 7.299523 8.020144 8.537982 16 C 6.519855 6.540327 6.958266 7.882069 8.487055 17 C 5.338206 5.190418 5.736297 6.754292 7.368137 18 C 1.945564 3.057060 6.443980 7.220712 6.841131 19 O 1.720386 2.921556 6.522003 7.672701 7.790130 20 C 3.059431 3.751255 5.173863 5.797072 5.542456 21 N 1.893599 2.855294 5.143463 5.932265 5.724583 22 C 2.830555 3.651925 6.741902 7.954312 8.239444 23 H 4.368319 3.628200 2.827258 3.590417 3.966231 24 H 5.909399 4.231641 1.085421 2.151052 3.390941 25 H 7.482128 5.980115 2.143062 1.083257 2.152540 26 H 7.345741 6.230088 3.383806 2.145812 1.083714 27 H 5.570609 4.917920 3.868436 3.395781 2.149174 28 H 3.145525 2.518297 3.406656 3.880333 3.398550 29 H 6.063827 5.800032 4.801430 5.155663 5.407024 30 H 7.873453 7.877268 7.127073 7.490582 7.812047 31 H 8.262741 8.396199 8.344129 9.025259 9.540231 32 H 7.030832 7.120530 7.807706 8.804981 9.456971 33 H 4.929001 4.721956 5.752368 6.916773 7.583371 34 H 2.553545 4.027486 7.391484 8.124829 7.664054 35 H 2.561903 3.300316 6.813377 7.650177 7.356202 36 H 2.568924 3.242716 6.072382 6.672435 6.130778 37 H 3.034507 3.901985 6.553836 7.685398 7.933259 38 H 3.310386 3.540439 6.338809 7.633048 8.093080 39 H 3.684475 4.665823 7.828300 9.048597 9.330138 11 12 13 14 15 11 C 0.000000 12 C 1.389791 0.000000 13 C 6.049141 5.488155 0.000000 14 C 7.392732 6.865903 1.387089 0.000000 15 C 8.391887 7.696825 2.401031 1.389524 0.000000 16 C 8.261096 7.376874 2.782545 2.415237 1.393396 17 C 7.090999 6.122166 2.420034 2.790266 2.405707 18 C 5.564876 4.500892 7.654334 8.774327 9.122205 19 O 6.803306 5.463346 6.240872 7.107001 7.014882 20 C 4.585825 3.747992 3.766747 4.790671 5.433018 21 N 4.655543 3.579196 4.539177 5.604357 6.068739 22 C 7.402351 6.071860 5.621764 6.303745 5.993368 23 H 3.701948 2.960784 2.621631 4.006068 4.801188 24 H 3.870642 3.409745 5.269297 6.511863 7.136283 25 H 3.396888 3.881331 6.249966 7.448697 8.398900 26 H 2.145369 3.390844 6.892007 8.133298 9.265258 27 H 1.083124 2.141340 6.670022 7.970138 9.018162 28 H 2.158449 1.082339 5.734619 7.074473 7.828411 29 H 5.324449 4.972141 1.084500 2.148814 3.386954 30 H 7.783896 7.424193 2.145210 1.083288 2.149686 31 H 9.419364 8.759331 3.383118 2.145608 1.084173 32 H 9.208998 8.253176 3.865981 3.395543 2.151073 33 H 7.244583 6.137241 3.395424 3.873425 3.395568 34 H 6.340346 5.355533 8.082406 9.107742 9.423513 35 H 6.143325 5.056605 8.439147 9.573825 9.847108 36 H 4.807407 3.921590 7.720842 8.912231 9.415185 37 H 7.125890 5.876514 4.704139 5.320272 5.055550 38 H 7.400153 6.050722 5.558507 6.269630 5.899130 39 H 8.470398 7.142771 6.404130 6.919656 6.439911 16 17 18 19 20 16 C 0.000000 17 C 1.383558 0.000000 18 C 8.429312 7.261899 0.000000 19 O 6.029580 4.983638 3.173665 0.000000 20 C 5.228788 4.318302 4.291246 3.978737 0.000000 21 N 5.609268 4.552628 3.229151 2.957130 1.170229 22 C 4.896955 3.984183 4.516539 1.394167 4.184731 23 H 4.578760 3.441470 5.852746 5.167789 2.925147 24 H 6.705904 5.511749 7.050485 6.721109 5.763564 25 H 8.328368 7.281072 8.287768 8.621531 6.737939 26 H 9.329560 8.276101 7.698287 8.812008 6.349104 27 H 8.955174 7.827618 5.575447 7.209645 4.798354 28 H 7.445211 6.193133 3.478555 4.764370 3.259571 29 H 3.866788 3.400269 7.588316 6.624831 3.614492 30 H 3.397404 3.873524 9.516440 8.039373 5.365552 31 H 2.148771 3.385713 10.088879 7.900788 6.368388 32 H 1.083460 2.140611 8.951083 6.289554 6.053395 33 H 2.153658 1.083319 6.873268 4.351023 4.582501 34 H 8.775790 7.712007 1.095040 3.477761 4.530604 35 H 9.047359 7.841835 1.094618 3.446179 5.267671 36 H 8.835830 7.638643 1.095705 4.076757 4.311523 37 H 4.079300 3.239441 4.834268 2.080876 3.462390 38 H 4.681169 3.676932 5.056662 2.069889 4.692493 39 H 5.308883 4.618913 5.146594 2.046202 5.044958 21 22 23 24 25 21 N 0.000000 22 C 3.438164 0.000000 23 H 3.290297 5.060228 0.000000 24 H 5.700191 6.777640 3.163140 0.000000 25 H 6.933687 8.816231 4.325533 2.476008 0.000000 26 H 6.620132 9.275434 4.877227 4.285148 2.476151 27 H 4.903192 7.916339 4.487270 4.953752 4.291378 28 H 2.879522 5.540274 3.361054 4.297639 4.963589 29 H 4.510404 6.208950 2.352257 5.030026 5.615327 30 H 6.302592 7.290945 4.680025 7.165763 7.793450 31 H 7.032944 6.815493 5.865050 8.156590 9.356495 32 H 6.315529 5.021896 5.538033 7.479127 9.242693 33 H 4.537766 3.275695 3.777350 5.453729 7.484828 34 H 3.551554 4.785457 6.529311 8.020394 9.201762 35 H 4.158282 4.830176 6.536781 7.337646 8.688362 36 H 3.407758 5.350356 5.737380 6.805831 7.746272 37 H 2.974847 1.101168 4.486020 6.637994 8.532156 38 H 3.987918 1.100494 4.906382 6.214526 8.419000 39 H 4.334458 1.096311 6.099149 7.830340 9.902557 26 27 28 29 30 26 H 0.000000 27 H 2.473005 0.000000 28 H 4.292685 2.482310 0.000000 29 H 6.022782 5.884430 5.302278 0.000000 30 H 8.337528 8.284155 7.667894 2.476343 0.000000 31 H 10.227657 10.019742 8.881616 4.282690 2.474189 32 H 10.328731 9.915812 8.272616 4.950181 4.290405 33 H 8.560654 8.016124 6.143441 4.285318 4.956668 34 H 8.474108 6.230317 4.291646 8.035594 9.808271 35 H 8.229077 6.211759 4.122010 8.420949 10.369694 36 H 6.908409 4.687794 2.882872 7.501983 9.580149 37 H 8.931434 7.619904 5.393499 5.316370 6.274950 38 H 9.156379 8.041711 5.680010 6.198606 7.313978 39 H 10.362136 8.947981 6.565039 7.068068 7.894827 31 32 33 34 35 31 H 0.000000 32 H 2.474181 0.000000 33 H 4.290704 2.483843 0.000000 34 H 10.333132 9.260985 7.367370 0.000000 35 H 10.822496 9.498694 7.327958 1.761161 0.000000 36 H 10.407985 9.459235 7.352058 1.761814 1.763574 37 H 5.879018 4.324257 2.776255 5.047087 5.356369 38 H 6.748421 4.758001 2.765449 5.507620 5.246099 39 H 7.142461 5.233585 3.895370 5.246128 5.379871 36 37 38 39 36 H 0.000000 37 H 5.541963 0.000000 38 H 5.824662 1.773231 0.000000 39 H 6.079153 1.774730 1.772896 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2786073 0.2146553 0.1463344 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2040.6838902740 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2040.6530887438 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46624667 A.U. after 5 cycles Convg = 0.8011D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13791877D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033843 0.000020046 -0.000022596 2 16 0.000366761 -0.000075163 -0.000608742 3 7 0.000083637 0.000141133 -0.000501295 4 6 0.000025471 0.000195887 -0.000396790 5 6 0.000048532 0.000187437 -0.000332887 6 13 -0.000507156 -0.000690944 0.000021724 7 8 0.000016922 0.000005114 -0.000270933 8 6 0.000316020 0.000021251 -0.000103643 9 6 0.000287824 0.000075278 0.000013359 10 6 -0.000092518 0.000126849 0.000221467 11 6 -0.000461614 0.000122303 0.000320543 12 6 -0.000429672 0.000066566 0.000198708 13 6 0.000219424 0.000209190 -0.000223943 14 6 0.000270157 0.000209254 0.000034530 15 6 0.000145528 0.000195262 0.000178003 16 6 -0.000035736 0.000132029 0.000018761 17 6 -0.000085051 0.000124519 -0.000250462 18 6 -0.000161152 -0.000162949 -0.000301400 19 8 -0.000478121 -0.000471165 0.000216148 20 6 0.000771533 0.000177533 0.001433579 21 7 0.000205959 -0.000550837 0.000303689 22 6 -0.000359953 -0.000137741 0.000100291 23 1 0.000001486 0.000021948 -0.000028082 24 1 0.000052198 -0.000001624 -0.000023190 25 1 0.000048277 0.000006181 -0.000005268 26 1 -0.000008696 0.000014637 0.000026339 27 1 -0.000065071 0.000014286 0.000042791 28 1 -0.000061605 0.000004546 0.000025470 29 1 0.000027893 0.000019088 -0.000028940 30 1 0.000035631 0.000020002 0.000011450 31 1 0.000015869 0.000019745 0.000034833 32 1 -0.000012543 0.000008670 0.000010420 33 1 -0.000020208 0.000007667 -0.000031863 34 1 0.000000126 -0.000016234 -0.000021326 35 1 -0.000035245 -0.000009571 -0.000040043 36 1 0.000001809 -0.000011006 -0.000042660 37 1 -0.000035228 -0.000025790 -0.000007646 38 1 -0.000032728 0.000013693 -0.000003083 39 1 -0.000024919 -0.000007091 0.000032685 ------------------------------------------------------------------- Cartesian Forces: Max 0.001433579 RMS 0.000247877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000146 Magnitude of corrector gradient = 0.0026834584 Magnitude of analytic gradient = 0.0026812008 Magnitude of difference = 0.0000997266 Angle between gradients (degrees)= 2.1298 Pt 80 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17219 NET REACTION COORDINATE UP TO THIS POINT = 6.72117 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.864063 -1.401848 -0.608680 2 16 0 1.169990 -0.020848 -1.524780 3 7 0 -0.490033 -0.013171 -1.200344 4 6 0 -1.002594 -0.792041 -0.323404 5 6 0 -2.435177 -0.803568 -0.054612 6 13 0 1.245634 2.535934 0.444933 7 8 0 1.741008 1.217657 -0.836310 8 6 0 1.738349 -2.657169 -1.196913 9 6 0 2.276607 -3.759722 -0.550135 10 6 0 2.945454 -3.593185 0.658435 11 6 0 3.071175 -2.331269 1.227093 12 6 0 2.524003 -1.219745 0.597335 13 6 0 -2.928332 -1.686150 0.908248 14 6 0 -4.290751 -1.748407 1.161030 15 6 0 -5.159954 -0.924323 0.456712 16 6 0 -4.670466 -0.029670 -0.492854 17 6 0 -3.312570 0.033666 -0.750513 18 6 0 2.928694 3.228065 1.132875 19 8 0 0.133007 3.601445 -0.320642 20 6 0 -0.270372 0.616268 2.284291 21 7 0 0.321529 1.392096 1.638098 22 6 0 -1.187984 3.399515 -0.717575 23 1 0 -0.398937 -1.499743 0.251520 24 1 0 1.229091 -2.772299 -2.148526 25 1 0 2.183908 -4.743563 -0.993902 26 1 0 3.375643 -4.453780 1.157187 27 1 0 3.591849 -2.207432 2.168768 28 1 0 2.607358 -0.232340 1.032706 29 1 0 -2.239322 -2.309583 1.467492 30 1 0 -4.672861 -2.432898 1.908670 31 1 0 -6.225373 -0.973059 0.651511 32 1 0 -5.352945 0.617102 -1.031184 33 1 0 -2.912963 0.723983 -1.483578 34 1 0 2.759476 3.958007 1.931387 35 1 0 3.508168 3.732667 0.353227 36 1 0 3.563121 2.437447 1.548830 37 1 0 -1.747565 2.766030 -0.011748 38 1 0 -1.244995 2.917979 -1.705486 39 1 0 -1.708436 4.361931 -0.787045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796701 0.000000 3 N 2.796472 1.691447 0.000000 4 C 2.944651 2.599647 1.279992 0.000000 5 C 4.375888 3.971306 2.391864 1.457627 0.000000 6 Al 4.122945 3.228409 3.495341 4.089045 4.995016 7 O 2.632254 1.527726 2.573908 3.439377 4.704989 8 C 1.391996 2.716748 3.457806 3.428483 4.707336 9 C 2.394409 4.019169 4.702522 4.428510 5.584380 10 C 2.752626 4.547559 5.298503 4.939383 6.102589 11 C 2.385584 4.065139 4.893693 4.622647 5.856326 12 C 1.386779 2.788203 3.711049 3.669820 5.019134 13 C 5.034773 5.048672 3.631847 2.454559 1.396156 14 C 6.413556 6.325956 4.799227 3.732312 2.411153 15 C 7.120387 6.694085 5.038273 4.231988 2.774968 16 C 6.678050 5.930926 4.239910 3.750094 2.405721 17 C 5.373857 4.549264 2.858540 2.490020 1.398234 18 C 5.059896 4.551000 5.257111 5.808358 6.814345 19 O 5.302118 3.955539 3.771937 4.537876 5.105927 20 C 4.122849 4.121842 3.547834 3.052795 3.488951 21 N 3.903017 3.566524 3.269581 3.220442 3.909684 22 C 5.690337 4.232081 3.516622 4.214129 4.434064 23 H 2.422952 2.793547 2.079928 1.093519 2.173626 24 H 2.156954 2.821886 3.386329 3.497559 4.656957 25 H 3.379018 4.859414 5.437756 5.120342 6.143434 26 H 3.836333 5.631051 6.341956 5.896563 6.968367 27 H 3.368743 4.928371 5.729525 5.415087 6.575659 28 H 2.148112 2.941341 3.824706 3.896672 5.189963 29 H 4.687456 5.080886 3.930759 2.653250 2.150172 30 H 7.080360 7.193433 5.746051 4.598416 3.393586 31 H 8.198226 7.767518 6.102858 5.316074 3.859135 32 H 7.505989 6.572617 4.906503 4.627330 3.389007 33 H 5.301375 4.150539 2.548374 2.700711 2.145609 34 H 5.998479 5.504801 6.011431 6.465308 7.321284 35 H 5.476458 4.804462 5.694778 6.424779 7.487797 36 H 4.720364 4.606231 5.476454 5.897509 7.003912 37 H 5.547196 4.309069 3.273852 3.648558 3.635475 38 H 5.434163 3.808085 3.068677 3.966504 4.241678 39 H 6.783488 5.295124 4.560356 5.222701 5.267542 6 7 8 9 10 6 Al 0.000000 7 O 1.903900 0.000000 8 C 5.468706 3.891570 0.000000 9 C 6.456652 5.014286 1.386964 0.000000 10 C 6.364045 5.179687 2.403237 1.391306 0.000000 11 C 5.256809 4.315305 2.785399 2.414613 1.389824 12 C 3.970211 2.934169 2.429561 2.798103 2.411343 13 C 5.955052 5.768736 5.210805 5.789470 6.180659 14 C 7.037039 7.012062 6.537262 7.078394 7.484548 15 C 7.280458 7.340522 7.302317 8.022199 8.535875 16 C 6.516288 6.540703 6.962210 7.885328 8.486834 17 C 5.335509 5.191131 5.740353 6.757872 7.368992 18 C 1.945508 3.054510 6.440560 7.217127 6.837750 19 O 1.720278 2.921306 6.520370 7.670364 7.786601 20 C 3.060495 3.761047 5.183545 5.802617 5.541159 21 N 1.893668 2.857979 5.142102 5.928906 5.718195 22 C 2.831906 3.654258 6.743636 7.955257 8.238724 23 H 4.362191 3.625879 2.829414 3.592866 3.966488 24 H 5.907931 4.231279 1.085433 2.151081 3.390986 25 H 7.479418 5.979728 2.143077 1.083266 2.152566 26 H 7.341685 6.229868 3.383834 2.145820 1.083716 27 H 5.565595 4.918062 3.868531 3.395865 2.149242 28 H 3.140559 2.519181 3.406783 3.880361 3.398480 29 H 6.055541 5.795857 4.800181 5.154351 5.402232 30 H 7.865139 7.873957 7.127311 7.490079 7.806925 31 H 8.256612 8.395003 8.347082 9.027353 9.537776 32 H 7.028661 7.121995 7.812475 8.808976 9.457524 33 H 4.929122 4.724629 5.757523 6.921457 7.585988 34 H 2.554125 4.025785 7.388472 8.121235 7.659993 35 H 2.561180 3.295926 6.809199 7.646483 7.353768 36 H 2.568859 3.239888 6.068279 6.668259 6.127221 37 H 3.036567 3.904805 6.554945 7.685653 7.931783 38 H 3.312626 3.544401 6.343601 7.637291 8.095879 39 H 3.684910 4.667714 7.830459 9.049749 9.329093 11 12 13 14 15 11 C 0.000000 12 C 1.389777 0.000000 13 C 6.042510 5.481072 0.000000 14 C 7.385259 6.858433 1.387069 0.000000 15 C 8.385969 7.690920 2.400918 1.389494 0.000000 16 C 8.257639 7.373275 2.782453 2.415279 1.393441 17 C 7.089150 6.119911 2.420102 2.790452 2.405819 18 C 5.561958 4.498176 7.648838 8.768492 9.117333 19 O 6.798928 5.459251 6.232225 7.098303 7.007303 20 C 4.579474 3.745037 3.776159 4.797587 5.442562 21 N 4.646819 3.571525 4.535402 5.600310 6.066970 22 C 7.400275 6.070041 5.615701 6.297414 5.987577 23 H 3.699305 2.956614 2.619900 4.004405 4.800052 24 H 3.870735 3.409835 5.273306 6.516915 7.142982 25 H 3.396944 3.881366 6.253075 7.452242 8.403761 26 H 2.145376 3.390827 6.889256 8.129739 9.263053 27 H 1.083138 2.141313 6.661336 7.960001 9.009526 28 H 2.158336 1.082341 5.724763 7.063910 7.819319 29 H 5.315980 4.963284 1.084507 2.148766 3.386844 30 H 7.774637 7.415268 2.145195 1.083283 2.149707 31 H 9.412855 8.753021 3.383031 2.145586 1.084177 32 H 9.206439 8.250599 3.865891 3.395540 2.151063 33 H 7.245152 6.137498 3.395557 3.873624 3.395675 34 H 6.336259 5.352033 8.078024 9.102873 9.419617 35 H 6.142143 5.055151 8.432091 9.566496 9.840458 36 H 4.804808 3.919204 7.717082 8.908146 9.412028 37 H 7.123022 5.873983 4.697075 5.312564 5.048025 38 H 7.401619 6.052198 5.555469 6.266474 5.896210 39 H 8.467607 7.140389 6.398551 6.913724 6.434625 16 17 18 19 20 16 C 0.000000 17 C 1.383576 0.000000 18 C 8.426332 7.259801 0.000000 19 O 6.023953 4.978538 3.173010 0.000000 20 C 5.243147 4.336407 4.287338 3.982421 0.000000 21 N 5.610917 4.556036 3.228520 2.958619 1.170393 22 C 4.892596 3.980438 4.516702 1.394041 4.195196 23 H 4.578337 3.441609 5.848255 5.160665 2.937038 24 H 6.713274 5.518566 7.047029 6.720653 5.777599 25 H 8.333925 7.286455 8.284006 8.619666 6.745209 26 H 9.329269 8.276997 7.694875 8.808253 6.345800 27 H 8.949454 7.824047 5.572923 7.204429 4.785748 28 H 7.438759 6.188390 3.476737 4.759399 3.250836 29 H 3.866707 3.400327 7.581946 6.615560 3.620018 30 H 3.397474 3.873705 9.509575 8.029914 5.368465 31 H 2.148788 3.385793 10.083556 7.893046 6.376046 32 H 1.083462 2.140632 8.949068 6.285447 6.068354 33 H 2.153682 1.083331 6.873224 4.348579 4.603447 34 H 8.773970 7.711211 1.095021 3.478090 4.524570 35 H 9.042184 7.837302 1.094653 3.444275 5.264819 36 H 8.834427 7.638080 1.095716 4.076212 4.307351 37 H 4.073175 3.234320 4.836428 2.080838 3.474963 38 H 4.678992 3.675064 5.056889 2.069736 4.708087 39 H 5.305312 4.616109 5.145359 2.046163 5.052833 21 22 23 24 25 21 N 0.000000 22 C 3.443480 0.000000 23 H 3.287005 5.056132 0.000000 24 H 5.701261 6.780942 3.167033 0.000000 25 H 6.931248 8.817922 4.329496 2.476028 0.000000 26 H 6.613105 9.274464 4.877912 4.285184 2.476165 27 H 4.892158 7.913004 4.483641 4.953860 4.291473 28 H 2.868852 5.537010 3.354753 4.297819 4.963626 29 H 4.504386 6.202712 2.349776 5.031857 5.616733 30 H 6.296644 7.284132 4.677965 7.170013 7.796114 31 H 7.030592 6.809485 5.863851 8.163732 9.361630 32 H 6.318649 5.018672 5.537920 7.487302 9.248907 33 H 4.544576 3.274261 3.778340 5.461022 7.490791 34 H 3.551549 4.786580 6.525684 8.017780 9.198148 35 H 4.157383 4.828193 6.530997 7.332636 8.684175 36 H 3.407147 5.351184 5.734316 6.801441 7.741746 37 H 2.981750 1.101193 4.481621 6.640738 8.533177 38 H 3.995231 1.100498 4.905299 6.220664 8.423952 39 H 4.338433 1.096331 6.095296 7.834536 9.904705 26 27 28 29 30 26 H 0.000000 27 H 2.473079 0.000000 28 H 4.292588 2.482105 0.000000 29 H 6.018447 5.874077 5.290963 0.000000 30 H 8.332294 8.271875 7.655806 2.476279 0.000000 31 H 10.225001 10.010174 8.871928 4.282607 2.474242 32 H 10.329137 9.910955 8.267262 4.950102 4.290426 33 H 8.563261 8.015323 6.141676 4.285456 4.956863 34 H 8.469782 6.225900 4.288330 8.030309 9.802235 35 H 8.226896 6.211921 4.122431 8.413324 10.361604 36 H 6.904892 4.686155 2.882296 7.497284 9.575028 37 H 8.929688 7.615728 5.389477 5.309597 6.266915 38 H 9.159041 8.042061 5.680038 6.195473 7.310560 39 H 10.360727 8.943511 6.560862 7.062144 7.888245 31 32 33 34 35 31 H 0.000000 32 H 2.474107 0.000000 33 H 4.290760 2.483867 0.000000 34 H 10.328649 9.260121 7.368681 0.000000 35 H 10.815482 9.494349 7.325091 1.761224 0.000000 36 H 10.404391 9.458666 7.353307 1.761902 1.763542 37 H 5.871240 4.319248 2.773876 5.050743 5.356335 38 H 6.745352 4.756466 2.764955 5.508565 5.243527 39 H 7.136826 5.231232 3.894960 5.245500 5.376723 36 37 38 39 36 H 0.000000 37 H 5.544976 0.000000 38 H 5.825759 1.773249 0.000000 39 H 6.078591 1.774688 1.772938 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2786796 0.2146219 0.1464675 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2040.7024067028 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2040.6715995586 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46636876 A.U. after 9 cycles Convg = 0.9347D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13743275D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 114 vectors produced by pass 0 Test12= 3.68D-10 1.00D-07 XBig12= 1.25D-01 9.73D-02. AX will form 114 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 1 Test12= 3.68D-10 1.00D-07 XBig12= 4.01D-02 3.51D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 2 Test12= 3.68D-10 1.00D-07 XBig12= 7.59D-04 5.96D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 3 Test12= 3.68D-10 1.00D-07 XBig12= 8.30D-06 3.47D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 4 Test12= 3.68D-10 1.00D-07 XBig12= 7.71D-08 3.65D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 65 vectors produced by pass 5 Test12= 3.68D-10 1.00D-07 XBig12= 6.39D-10 2.17D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 6 Test12= 3.68D-10 1.00D-07 XBig12= 4.44D-12 2.18D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 639 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023669 0.000042034 -0.000014136 2 16 0.000336959 -0.000069408 -0.000561779 3 7 0.000103404 0.000127070 -0.000443525 4 6 0.000008036 0.000194056 -0.000342440 5 6 0.000064512 0.000194749 -0.000269523 6 13 -0.000438043 -0.000618299 0.000007031 7 8 -0.000035441 -0.000033274 -0.000243654 8 6 0.000298496 0.000050147 -0.000104486 9 6 0.000294779 0.000081055 0.000022743 10 6 -0.000110191 0.000124090 0.000224407 11 6 -0.000457950 0.000114398 0.000321573 12 6 -0.000465804 0.000078911 0.000145206 13 6 0.000218118 0.000221292 -0.000198176 14 6 0.000283257 0.000221935 0.000024971 15 6 0.000131108 0.000195308 0.000150905 16 6 0.000049951 0.000128295 0.000017076 17 6 -0.000073707 0.000127719 -0.000212670 18 6 -0.000169235 -0.000160099 -0.000286094 19 8 -0.000487978 -0.000445086 0.000226360 20 6 0.000801624 0.000219189 0.001107358 21 7 0.000129157 -0.000640134 0.000351450 22 6 -0.000366789 -0.000187747 0.000119967 23 1 -0.000002282 0.000002604 -0.000043746 24 1 0.000048893 -0.000002306 -0.000019590 25 1 0.000044270 0.000010120 -0.000002309 26 1 -0.000007523 0.000006739 0.000028672 27 1 -0.000065699 0.000010711 0.000033522 28 1 -0.000056124 -0.000004945 0.000013393 29 1 0.000030636 0.000015247 -0.000015316 30 1 0.000032750 0.000018097 0.000010439 31 1 0.000011430 0.000014546 0.000025094 32 1 -0.000008866 0.000009495 0.000005270 33 1 -0.000007219 0.000008760 -0.000026196 34 1 -0.000001736 -0.000012754 -0.000015347 35 1 -0.000032080 -0.000006294 -0.000027060 36 1 -0.000001477 -0.000011141 -0.000037785 37 1 -0.000028174 -0.000020202 -0.000006923 38 1 -0.000026474 0.000011846 0.000005892 39 1 -0.000020923 -0.000016722 0.000029425 ------------------------------------------------------------------- Cartesian Forces: Max 0.001107358 RMS 0.000229165 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.864028 -1.401795 -0.608725 2 16 0 1.169964 -0.020868 -1.524805 3 7 0 -0.489975 -0.013134 -1.200240 4 6 0 -1.002584 -0.792113 -0.323434 5 6 0 -2.435086 -0.803469 -0.054468 6 13 0 1.245655 2.535958 0.444880 7 8 0 1.740877 1.217602 -0.836292 8 6 0 1.738350 -2.657119 -1.196931 9 6 0 2.276632 -3.759655 -0.550121 10 6 0 2.945379 -3.593142 0.658506 11 6 0 3.071037 -2.331210 1.227133 12 6 0 2.523847 -1.219704 0.597302 13 6 0 -2.928251 -1.686057 0.908344 14 6 0 -4.290681 -1.748325 1.161012 15 6 0 -5.159886 -0.924300 0.456615 16 6 0 -4.670286 -0.029618 -0.492877 17 6 0 -3.312418 0.033758 -0.750422 18 6 0 2.928616 3.228038 1.132950 19 8 0 0.132902 3.601440 -0.320564 20 6 0 -0.270266 0.616145 2.284019 21 7 0 0.321580 1.391960 1.637951 22 6 0 -1.188063 3.399290 -0.717482 23 1 0 -0.399023 -1.500301 0.250988 24 1 0 1.229108 -2.772300 -2.148545 25 1 0 2.183928 -4.743493 -0.993886 26 1 0 3.375557 -4.453747 1.157275 27 1 0 3.591675 -2.207339 2.168812 28 1 0 2.607232 -0.232297 1.032616 29 1 0 -2.239270 -2.309474 1.467665 30 1 0 -4.672826 -2.432856 1.908605 31 1 0 -6.225335 -0.973150 0.651233 32 1 0 -5.352734 0.617114 -1.031305 33 1 0 -2.912711 0.724052 -1.483458 34 1 0 2.759272 3.957914 1.931507 35 1 0 3.508262 3.732723 0.353495 36 1 0 3.562941 2.437371 1.548972 37 1 0 -1.747598 2.765962 -0.011504 38 1 0 -1.244984 2.917529 -1.705273 39 1 0 -1.708556 4.361653 -0.787216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796632 0.000000 3 N 2.796355 1.691390 0.000000 4 C 2.944582 2.599630 1.279986 0.000000 5 C 4.375794 3.971240 2.391836 1.457578 0.000000 6 Al 4.122907 3.228428 3.495239 4.089125 4.994895 7 O 2.632146 1.527677 2.573687 3.439266 4.704746 8 C 1.391984 2.716686 3.457760 3.428405 4.707314 9 C 2.394407 4.019112 4.702467 4.428425 5.584353 10 C 2.752671 4.547537 5.298401 4.939269 6.102460 11 C 2.385594 4.065086 4.893508 4.622496 5.856098 12 C 1.386729 2.788108 3.710807 3.669646 5.018872 13 C 5.034704 5.048608 3.631802 2.454507 1.396130 14 C 6.413462 6.325850 4.799143 3.732226 2.411095 15 C 7.120275 6.693969 5.038200 4.231916 2.774949 16 C 6.677840 5.930723 4.239768 3.749953 2.405653 17 C 5.373684 4.549110 2.858447 2.489923 1.398217 18 C 5.059854 4.551033 5.256969 5.808356 6.814125 19 O 5.302093 3.955604 3.771863 4.537912 5.105741 20 C 4.122530 4.121552 3.547438 3.052587 3.488591 21 N 3.902790 3.566352 3.269287 3.220345 3.909399 22 C 5.690124 4.231967 3.516393 4.213970 4.433716 23 H 2.422852 2.793544 2.079905 1.093516 2.173576 24 H 2.156955 2.821867 3.386374 3.497516 4.657014 25 H 3.378999 4.859340 5.437705 5.120231 6.143418 26 H 3.836389 5.631040 6.341865 5.896454 6.968244 27 H 3.368735 4.928301 5.729303 5.414921 6.575384 28 H 2.148040 2.941232 3.824444 3.896542 5.189698 29 H 4.687465 5.080893 3.930766 2.653264 2.150182 30 H 7.080289 7.193343 5.745973 4.598338 3.393529 31 H 8.198111 7.767396 6.102781 5.316003 3.859119 32 H 7.505746 6.572378 4.906340 4.627182 3.388943 33 H 5.301096 4.150283 2.548196 2.700555 2.145567 34 H 5.998393 5.504788 6.011211 6.465220 7.320943 35 H 5.476553 4.804694 5.694859 6.424959 7.487780 36 H 4.720292 4.606233 5.476246 5.897414 7.003598 37 H 5.547135 4.309138 3.273848 3.648595 3.635289 38 H 5.433684 3.807718 3.068204 3.966066 4.241146 39 H 6.783255 5.294941 4.560075 5.222528 5.267186 6 7 8 9 10 6 Al 0.000000 7 O 1.903867 0.000000 8 C 5.468669 3.891468 0.000000 9 C 6.456600 5.014181 1.386975 0.000000 10 C 6.364006 5.179624 2.403269 1.391304 0.000000 11 C 5.256735 4.315219 2.785383 2.414574 1.389820 12 C 3.970139 2.934057 2.429493 2.798043 2.411357 13 C 5.954973 5.768512 5.210788 5.789451 6.180528 14 C 7.036970 7.011821 6.537203 7.078349 7.484413 15 C 7.280417 7.340291 7.302229 8.022130 8.535737 16 C 6.516128 6.540374 6.962045 7.885184 8.486621 17 C 5.335333 5.190823 5.740248 6.757780 7.368820 18 C 1.945449 3.054585 6.440508 7.217040 6.837680 19 O 1.720284 2.921342 6.520356 7.670333 7.786566 20 C 3.060414 3.760689 5.183223 5.802298 5.540827 21 N 1.893691 2.857741 5.141871 5.928662 5.717944 22 C 2.831857 3.654117 6.743431 7.955038 8.238495 23 H 4.362792 3.626065 2.828968 3.592435 3.966242 24 H 5.907938 4.231221 1.085432 2.151078 3.391003 25 H 7.479359 5.979614 2.143064 1.083263 2.152559 26 H 7.341659 6.229822 3.383874 2.145833 1.083727 27 H 5.565485 4.917959 3.868506 3.395823 2.149226 28 H 3.140471 2.519046 3.406699 3.880285 3.398468 29 H 6.055493 5.795692 4.800249 5.154402 5.402141 30 H 7.865114 7.873746 7.127259 7.490040 7.806795 31 H 8.256641 8.394799 8.346961 9.027254 9.537632 32 H 7.028501 7.121652 7.812266 8.808795 9.457293 33 H 4.928843 4.724224 5.757324 6.921274 7.585736 34 H 2.554027 4.025810 7.388373 8.121102 7.659871 35 H 2.561247 3.296221 6.809293 7.646513 7.353786 36 H 2.568765 3.239944 6.068191 6.668127 6.127104 37 H 3.036569 3.904760 6.554912 7.685585 7.931655 38 H 3.312406 3.544043 6.343137 7.636815 8.095395 39 H 3.684913 4.667553 7.830210 9.049508 9.328879 11 12 13 14 15 11 C 0.000000 12 C 1.389802 0.000000 13 C 6.042293 5.480840 0.000000 14 C 7.385054 6.858207 1.387060 0.000000 15 C 8.385774 7.690697 2.400943 1.389500 0.000000 16 C 8.257351 7.372947 2.782426 2.415244 1.393448 17 C 7.088886 6.119601 2.420093 2.790412 2.405816 18 C 5.561869 4.498129 7.648638 8.768308 9.117193 19 O 6.798849 5.459169 6.232054 7.098109 7.007135 20 C 4.579107 3.744653 3.775910 4.797458 5.442495 21 N 4.646535 3.571236 4.535186 5.600162 6.066884 22 C 7.400007 6.069765 5.615364 6.297057 5.987262 23 H 3.699269 2.956660 2.619850 4.004330 4.799987 24 H 3.870719 3.409777 5.273342 6.516883 7.142914 25 H 3.396910 3.881303 6.253061 7.452193 8.403678 26 H 2.145408 3.390872 6.889127 8.129608 9.262921 27 H 1.083128 2.141337 6.661078 7.959768 9.009309 28 H 2.158330 1.082324 5.724547 7.063713 7.819129 29 H 5.315796 4.963105 1.084520 2.148770 3.386876 30 H 7.774455 7.415076 2.145174 1.083287 2.149708 31 H 9.412679 8.752822 3.383062 2.145614 1.084179 32 H 9.206144 8.250260 3.865870 3.395514 2.151058 33 H 7.244803 6.137093 3.395523 3.873586 3.395694 34 H 6.336121 5.351940 8.077696 9.102564 9.419362 35 H 6.142124 5.055200 8.432065 9.566477 9.840492 36 H 4.804677 3.919132 7.716776 8.907859 9.411790 37 H 7.122825 5.873791 4.696864 5.312331 5.047859 38 H 7.401101 6.051663 5.554942 6.265944 5.895749 39 H 8.467380 7.140145 6.398232 6.913378 6.434290 16 17 18 19 20 16 C 0.000000 17 C 1.383529 0.000000 18 C 8.426087 7.259547 0.000000 19 O 6.023694 4.978290 3.173034 0.000000 20 C 5.242931 4.336092 4.287166 3.982259 0.000000 21 N 5.610707 4.555763 3.228443 2.958578 1.170288 22 C 4.892212 3.980048 4.516688 1.394044 4.194908 23 H 4.578202 3.441516 5.848780 5.161142 2.937539 24 H 6.713151 5.518530 7.047027 6.720695 5.777309 25 H 8.333779 7.286372 8.283917 8.619627 6.744883 26 H 9.329068 8.276836 7.694814 8.808226 6.345501 27 H 8.949137 7.823742 5.572789 7.204306 4.785387 28 H 7.438446 6.188075 3.476675 4.759301 3.250517 29 H 3.866692 3.400336 7.581762 6.615426 3.619758 30 H 3.397451 3.873669 9.509431 8.029754 5.368414 31 H 2.148818 3.385792 10.083494 7.892937 6.376103 32 H 1.083468 2.140581 8.948837 6.285186 6.068183 33 H 2.153680 1.083334 6.872891 4.348269 4.603046 34 H 8.773618 7.710847 1.095030 3.478033 4.524355 35 H 9.042134 7.837260 1.094644 3.444509 5.264718 36 H 8.834093 7.637744 1.095717 4.076198 4.307045 37 H 4.072971 3.234131 4.836348 2.080822 3.474715 38 H 4.678490 3.674528 5.056763 2.069715 4.707535 39 H 5.304879 4.615669 5.145433 2.046132 5.052721 21 22 23 24 25 21 N 0.000000 22 C 3.443321 0.000000 23 H 3.287570 5.056335 0.000000 24 H 5.701073 6.780796 3.166473 0.000000 25 H 6.930995 8.817689 4.328931 2.475989 0.000000 26 H 6.612875 9.274240 4.877669 4.285201 2.476171 27 H 4.891860 7.912704 4.483707 4.953834 4.291443 28 H 2.868597 5.536744 3.355049 4.297747 4.963546 29 H 4.504172 6.202410 2.349802 5.031981 5.616793 30 H 6.296551 7.283806 4.677899 7.169973 7.796061 31 H 7.030609 6.809238 5.863787 8.163604 9.361496 32 H 6.318477 5.018314 5.537777 7.487122 9.248718 33 H 4.544220 3.273840 3.778184 5.460905 7.490625 34 H 3.551427 4.786508 6.526185 8.017731 9.198012 35 H 4.157395 4.828420 6.531609 7.332807 8.684211 36 H 3.406938 5.351088 5.734735 6.801403 7.741616 37 H 2.981624 1.101176 4.482026 6.640789 8.533105 38 H 3.994825 1.100484 4.905082 6.220271 8.423465 39 H 4.338428 1.096320 6.095511 7.834308 9.904435 26 27 28 29 30 26 H 0.000000 27 H 2.473107 0.000000 28 H 4.292610 2.482108 0.000000 29 H 6.018350 5.873837 5.290795 0.000000 30 H 8.332164 8.271671 7.655656 2.476256 0.000000 31 H 10.224860 10.009994 8.871785 4.282644 2.474270 32 H 10.328919 9.910638 8.266942 4.950093 4.290415 33 H 8.563024 8.014934 6.141254 4.285431 4.956829 34 H 8.469668 6.225717 4.288238 8.029988 9.801966 35 H 8.226904 6.211817 4.122431 8.413301 10.361608 36 H 6.904784 4.685975 2.882209 7.496986 9.574774 37 H 8.929555 7.615467 5.389275 5.309400 6.266697 38 H 9.158563 8.041522 5.679525 6.194973 7.310050 39 H 10.360527 8.943277 6.560655 7.061875 7.887946 31 32 33 34 35 31 H 0.000000 32 H 2.474127 0.000000 33 H 4.290790 2.483866 0.000000 34 H 10.328488 9.259797 7.368259 0.000000 35 H 10.815581 9.494310 7.324984 1.761198 0.000000 36 H 10.404227 9.458352 7.352902 1.761893 1.763545 37 H 5.871142 4.319091 2.773722 5.050536 5.356483 38 H 6.744954 4.756023 2.764391 5.508414 5.243702 39 H 7.136564 5.230792 3.894468 5.245564 5.376984 36 37 38 39 36 H 0.000000 37 H 5.544807 0.000000 38 H 5.825530 1.773258 0.000000 39 H 6.078595 1.774678 1.772913 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2786924 0.2146335 0.1464745 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2040.7490593889 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2040.7182503124 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46636899 A.U. after 7 cycles Convg = 0.7816D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13738204D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028153 -0.000002172 -0.000045244 2 16 0.000323105 -0.000074485 -0.000596962 3 7 0.000068329 0.000138467 -0.000449794 4 6 0.000065671 0.000155135 -0.000368519 5 6 0.000051044 0.000185569 -0.000295439 6 13 -0.000486213 -0.000642322 0.000018884 7 8 0.000042321 0.000038437 -0.000251495 8 6 0.000331099 0.000001720 -0.000111951 9 6 0.000272454 0.000074007 0.000014752 10 6 -0.000103202 0.000133677 0.000211909 11 6 -0.000475920 0.000124125 0.000305516 12 6 -0.000391474 0.000055834 0.000212682 13 6 0.000204152 0.000212231 -0.000170653 14 6 0.000231530 0.000208461 0.000051614 15 6 0.000161439 0.000190151 0.000150739 16 6 -0.000070611 0.000141055 0.000008323 17 6 -0.000038174 0.000138562 -0.000218595 18 6 -0.000129904 -0.000129078 -0.000267253 19 8 -0.000480887 -0.000463154 0.000234208 20 6 0.000688299 0.000077071 0.001237065 21 7 0.000236749 -0.000469872 0.000258642 22 6 -0.000355296 -0.000157712 0.000111491 23 1 -0.000001099 0.000012461 -0.000027986 24 1 0.000056145 0.000002195 -0.000014384 25 1 0.000048618 0.000008756 -0.000001046 26 1 -0.000014144 0.000021366 0.000022386 27 1 -0.000066400 0.000014182 0.000034373 28 1 -0.000047207 -0.000001404 0.000022614 29 1 0.000017297 0.000024815 -0.000027948 30 1 0.000030223 0.000023258 0.000008245 31 1 0.000021753 0.000019239 0.000026121 32 1 -0.000006544 0.000005968 0.000008949 33 1 -0.000017950 0.000005137 -0.000022867 34 1 0.000000263 -0.000019438 -0.000020686 35 1 -0.000033241 -0.000009061 -0.000031619 36 1 -0.000001464 -0.000004350 -0.000040655 37 1 -0.000038196 -0.000029872 -0.000004889 38 1 -0.000034051 0.000001904 -0.000000621 39 1 -0.000030360 -0.000010868 0.000030094 ------------------------------------------------------------------- Cartesian Forces: Max 0.001237065 RMS 0.000227607 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000057 Magnitude of corrector gradient = 0.0024503820 Magnitude of analytic gradient = 0.0024619447 Magnitude of difference = 0.0001500903 Angle between gradients (degrees)= 3.4914 Pt 81 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.864105 -1.401823 -0.608774 2 16 0 1.169987 -0.020849 -1.524851 3 7 0 -0.489971 -0.013137 -1.200232 4 6 0 -1.002538 -0.792167 -0.323439 5 6 0 -2.435085 -0.803451 -0.054435 6 13 0 1.245640 2.535942 0.444912 7 8 0 1.740979 1.217661 -0.836354 8 6 0 1.738503 -2.657150 -1.196991 9 6 0 2.276691 -3.759683 -0.550119 10 6 0 2.945315 -3.593138 0.658552 11 6 0 3.070929 -2.331219 1.227189 12 6 0 2.523885 -1.219715 0.597307 13 6 0 -2.928302 -1.685968 0.908442 14 6 0 -4.290741 -1.748233 1.161075 15 6 0 -5.159893 -0.924254 0.456573 16 6 0 -4.670325 -0.029574 -0.492916 17 6 0 -3.312402 0.033805 -0.750385 18 6 0 2.928649 3.228129 1.132956 19 8 0 0.132764 3.601326 -0.320470 20 6 0 -0.270270 0.615978 2.283692 21 7 0 0.321642 1.391998 1.638050 22 6 0 -1.188186 3.399185 -0.717433 23 1 0 -0.399003 -1.500407 0.250940 24 1 0 1.229343 -2.772305 -2.148639 25 1 0 2.184069 -4.743526 -0.993876 26 1 0 3.375437 -4.453724 1.157376 27 1 0 3.591521 -2.207351 2.168887 28 1 0 2.607429 -0.232314 1.032582 29 1 0 -2.239352 -2.309373 1.467786 30 1 0 -4.672934 -2.432714 1.908679 31 1 0 -6.225342 -0.973120 0.651142 32 1 0 -5.352752 0.617131 -1.031384 33 1 0 -2.912683 0.724083 -1.483419 34 1 0 2.759282 3.957973 1.931524 35 1 0 3.508265 3.732827 0.353495 36 1 0 3.562997 2.437480 1.548959 37 1 0 -1.747781 2.765924 -0.011432 38 1 0 -1.245097 2.917299 -1.705166 39 1 0 -1.708674 4.361541 -0.787278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796687 0.000000 3 N 2.796416 1.691419 0.000000 4 C 2.944611 2.599651 1.279991 0.000000 5 C 4.375886 3.971289 2.391843 1.457629 0.000000 6 Al 4.122954 3.228447 3.495232 4.089129 4.994860 7 O 2.632232 1.527733 2.573792 3.439385 4.704870 8 C 1.391985 2.716760 3.457876 3.428492 4.707491 9 C 2.394404 4.019176 4.702517 4.428417 5.584429 10 C 2.752634 4.547559 5.298365 4.939159 6.102411 11 C 2.385574 4.065110 4.893453 4.622366 5.856008 12 C 1.386761 2.788167 3.710836 3.669636 5.018907 13 C 5.034864 5.048714 3.631849 2.454584 1.396149 14 C 6.413618 6.325947 4.799186 3.732309 2.411128 15 C 7.120364 6.693995 5.038185 4.231959 2.774942 16 C 6.677968 5.930785 4.239803 3.750058 2.405711 17 C 5.373761 4.549131 2.858441 2.489977 1.398223 18 C 5.059974 4.551120 5.257046 5.808450 6.814189 19 O 5.302091 3.955569 3.771754 4.537808 5.105554 20 C 4.122310 4.121273 3.547080 3.052249 3.488272 21 N 3.902928 3.566479 3.269398 3.220476 3.909482 22 C 5.690164 4.231966 3.516325 4.213920 4.433562 23 H 2.422909 2.793609 2.079938 1.093512 2.173621 24 H 2.156925 2.821904 3.386521 3.497655 4.657264 25 H 3.379003 4.859421 5.437798 5.120272 6.143560 26 H 3.836341 5.631050 6.341806 5.896311 6.968153 27 H 3.368715 4.928318 5.729232 5.414777 6.575262 28 H 2.148099 2.941330 3.824576 3.896677 5.189870 29 H 4.687655 5.081025 3.930821 2.653321 2.150179 30 H 7.080479 7.193466 5.746030 4.598430 3.393565 31 H 8.198190 7.767410 6.102756 5.316036 3.859102 32 H 7.505851 6.572417 4.906363 4.627275 3.388992 33 H 5.301149 4.150282 2.548180 2.700597 2.145566 34 H 5.998489 5.504854 6.011261 6.465290 7.320973 35 H 5.476665 4.804770 5.694928 6.425041 7.487832 36 H 4.720412 4.606320 5.476323 5.897508 7.003677 37 H 5.547310 4.309282 3.273914 3.648663 3.635199 38 H 5.433601 3.807606 3.068001 3.965872 4.240868 39 H 6.783287 5.294908 4.559998 5.222498 5.267056 6 7 8 9 10 6 Al 0.000000 7 O 1.903909 0.000000 8 C 5.468726 3.891558 0.000000 9 C 6.456628 5.014266 1.386964 0.000000 10 C 6.363974 5.179668 2.403230 1.391287 0.000000 11 C 5.256700 4.315267 2.785362 2.414569 1.389808 12 C 3.970150 2.934131 2.429517 2.798058 2.411326 13 C 5.954929 5.768671 5.211057 5.789616 6.180544 14 C 7.036943 7.011982 6.537461 7.078509 7.484432 15 C 7.280381 7.340402 7.302402 8.022212 8.535699 16 C 6.516136 6.540517 6.962252 7.885304 8.486627 17 C 5.335276 5.190912 5.740412 6.757856 7.368775 18 C 1.945520 3.054623 6.440622 7.217153 6.837765 19 O 1.720275 2.921362 6.520369 7.670308 7.786479 20 C 3.060287 3.760563 5.183020 5.802060 5.540553 21 N 1.893663 2.857899 5.142038 5.928753 5.717924 22 C 2.831915 3.654203 6.743491 7.955046 8.238431 23 H 4.362865 3.626241 2.829044 3.592404 3.966124 24 H 5.907982 4.231275 1.085421 2.151074 3.390966 25 H 7.479400 5.979707 2.143071 1.083258 2.152535 26 H 7.341599 6.229849 3.383826 2.145804 1.083715 27 H 5.565436 4.917996 3.868479 3.395806 2.149209 28 H 3.140552 2.519143 3.406737 3.880291 3.398412 29 H 6.055454 5.795866 4.800554 5.154608 5.402193 30 H 7.865092 7.873927 7.127558 7.490249 7.806864 31 H 8.256610 8.394905 8.347118 9.027321 9.537584 32 H 7.028518 7.121776 7.812442 8.808889 9.457282 33 H 4.928787 4.724286 5.757457 6.921330 7.585683 34 H 2.554075 4.025842 7.388468 8.121186 7.659919 35 H 2.561320 3.296225 6.809396 7.646633 7.353893 36 H 2.568804 3.239973 6.068301 6.668248 6.127211 37 H 3.036727 3.905005 6.555109 7.685708 7.931690 38 H 3.312406 3.544045 6.343074 7.636702 8.095215 39 H 3.684980 4.667601 7.830257 9.049511 9.328825 11 12 13 14 15 11 C 0.000000 12 C 1.389766 0.000000 13 C 6.042245 5.480925 0.000000 14 C 7.385015 6.858301 1.387062 0.000000 15 C 8.385693 7.690745 2.400915 1.389493 0.000000 16 C 8.257321 7.373037 2.782461 2.415276 1.393434 17 C 7.088798 6.119627 2.420095 2.790428 2.405795 18 C 5.561967 4.498230 7.648702 8.768384 9.117253 19 O 6.798762 5.459141 6.231841 7.097898 7.006917 20 C 4.578841 3.744458 3.775634 4.797286 5.442343 21 N 4.646475 3.571283 4.535233 5.600235 6.066971 22 C 7.399943 6.069781 5.615181 6.296869 5.987059 23 H 3.699155 2.956693 2.619942 4.004421 4.800032 24 H 3.870686 3.409779 5.273698 6.517229 7.143162 25 H 3.396892 3.881312 6.253304 7.452434 8.403834 26 H 2.145373 3.390816 6.889091 8.129575 9.262837 27 H 1.083122 2.141292 6.660980 7.959681 9.009196 28 H 2.158265 1.082314 5.724757 7.063942 7.819327 29 H 5.315774 4.963217 1.084505 2.148755 3.386838 30 H 7.774455 7.415205 2.145190 1.083281 2.149696 31 H 9.412594 8.752867 3.383020 2.145579 1.084170 32 H 9.206103 8.250337 3.865896 3.395540 2.151064 33 H 7.244714 6.137104 3.395525 3.873595 3.395664 34 H 6.336178 5.352009 8.077709 9.102593 9.419393 35 H 6.142252 5.055306 8.432124 9.566541 9.840528 36 H 4.804806 3.919244 7.716868 8.907965 9.411874 37 H 7.122852 5.873927 4.696716 5.312158 5.047667 38 H 7.400928 6.051569 5.554656 6.265659 5.895445 39 H 8.467333 7.140172 6.398073 6.913211 6.434105 16 17 18 19 20 16 C 0.000000 17 C 1.383569 0.000000 18 C 8.426179 7.259573 0.000000 19 O 6.023523 4.978072 3.173121 0.000000 20 C 5.242783 4.335795 4.287261 3.982010 0.000000 21 N 5.610848 4.555830 3.228465 2.958481 1.170222 22 C 4.892043 3.979845 4.516805 1.394040 4.194707 23 H 4.578303 3.441562 5.848955 5.161101 2.937302 24 H 6.713425 5.518769 7.047107 6.720704 5.777098 25 H 8.333968 7.286520 8.284027 8.619623 6.744666 26 H 9.329033 8.276754 7.694874 8.808110 6.345207 27 H 8.949078 7.823623 5.572880 7.204209 4.785164 28 H 7.438679 6.188230 3.476769 4.759361 3.250543 29 H 3.866712 3.400324 7.581839 6.615222 3.619485 30 H 3.397461 3.873678 9.509519 8.029538 5.368297 31 H 2.148773 3.385763 10.083560 7.892724 6.375997 32 H 1.083459 2.140622 8.948927 6.285038 6.068061 33 H 2.153694 1.083327 6.872905 4.348072 4.602734 34 H 8.773682 7.710842 1.095020 3.478114 4.524504 35 H 9.042201 7.837271 1.094638 3.444638 5.264763 36 H 8.834206 7.637784 1.095710 4.076248 4.307161 37 H 4.072824 3.233970 4.836555 2.080830 3.474608 38 H 4.678226 3.674221 5.056847 2.069728 4.707160 39 H 5.304707 4.615475 5.145550 2.046150 5.052634 21 22 23 24 25 21 N 0.000000 22 C 3.443353 0.000000 23 H 3.287766 5.056338 0.000000 24 H 5.701259 6.780861 3.166578 0.000000 25 H 6.931113 8.817725 4.328932 2.476024 0.000000 26 H 6.612804 9.274144 4.877511 4.285164 2.476132 27 H 4.891749 7.912628 4.483589 4.953795 4.291407 28 H 2.868763 5.536879 3.355244 4.297771 4.963547 29 H 4.504202 6.202239 2.349899 5.032364 5.617076 30 H 6.296622 7.283610 4.678010 7.170358 7.796356 31 H 7.030702 6.809037 5.863822 8.163833 9.361637 32 H 6.318627 5.018167 5.537865 7.487357 9.248877 33 H 4.544287 3.273652 3.778219 5.461101 7.490747 34 H 3.551400 4.786619 6.526334 8.017798 9.198094 35 H 4.157418 4.828546 6.531768 7.332864 8.684323 36 H 3.406956 5.351181 5.734915 6.801472 7.741725 37 H 2.981775 1.101183 4.482144 6.641001 8.533257 38 H 3.994785 1.100485 4.904931 6.220218 8.423382 39 H 4.338501 1.096319 6.095536 7.834348 9.904463 26 27 28 29 30 26 H 0.000000 27 H 2.473063 0.000000 28 H 4.292518 2.482014 0.000000 29 H 6.018344 5.873758 5.291018 0.000000 30 H 8.332180 8.271621 7.655912 2.476271 0.000000 31 H 10.224766 10.009878 8.871986 4.282592 2.474224 32 H 10.328869 9.910573 8.267164 4.950105 4.290417 33 H 8.562940 8.014818 6.141384 4.285422 4.956831 34 H 8.469688 6.225768 4.288317 8.030008 9.802002 35 H 8.226997 6.211948 4.122500 8.413378 10.361684 36 H 6.904869 4.686105 2.882283 7.497097 9.574902 37 H 8.929546 7.615471 5.389551 5.309272 6.266512 38 H 9.158355 8.041343 5.679549 6.194697 7.309759 39 H 10.360442 8.943227 6.560803 7.061730 7.887770 31 32 33 34 35 31 H 0.000000 32 H 2.474106 0.000000 33 H 4.290752 2.483891 0.000000 34 H 10.328529 9.259868 7.368248 0.000000 35 H 10.815619 9.494371 7.324982 1.761205 0.000000 36 H 10.404318 9.458458 7.352923 1.761878 1.763534 37 H 5.870945 4.318961 2.773599 5.050711 5.356687 38 H 6.744656 4.755795 2.764094 5.508499 5.243817 39 H 7.136382 5.230631 3.894272 5.245701 5.377090 36 37 38 39 36 H 0.000000 37 H 5.545003 0.000000 38 H 5.825574 1.773228 0.000000 39 H 6.078694 1.774672 1.772923 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2786953 0.2146305 0.1464740 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2040.7421548337 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2040.7113453144 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46636896 A.U. after 6 cycles Convg = 0.6412D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13737829D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020043 0.000019550 -0.000032602 2 16 0.000339913 -0.000065040 -0.000578984 3 7 0.000085462 0.000134880 -0.000442035 4 6 0.000028099 0.000167480 -0.000367549 5 6 0.000056069 0.000184658 -0.000288531 6 13 -0.000464435 -0.000631800 0.000019859 7 8 0.000017254 0.000006920 -0.000256071 8 6 0.000317349 0.000020924 -0.000111220 9 6 0.000280340 0.000071449 0.000012683 10 6 -0.000104843 0.000121851 0.000219664 11 6 -0.000457597 0.000117026 0.000313040 12 6 -0.000410710 0.000063684 0.000180255 13 6 0.000206168 0.000213707 -0.000185440 14 6 0.000248686 0.000215923 0.000041338 15 6 0.000138824 0.000194420 0.000154256 16 6 -0.000018421 0.000134394 0.000011193 17 6 -0.000060459 0.000130815 -0.000220342 18 6 -0.000150786 -0.000139823 -0.000278042 19 8 -0.000483440 -0.000457664 0.000229091 20 6 0.000618535 -0.000014621 0.001321783 21 7 0.000306290 -0.000387147 0.000175459 22 6 -0.000360012 -0.000168477 0.000116137 23 1 0.000002132 0.000013075 -0.000028652 24 1 0.000052208 -0.000001291 -0.000021042 25 1 0.000046149 0.000007160 -0.000003698 26 1 -0.000011123 0.000013558 0.000026157 27 1 -0.000064502 0.000013208 0.000039036 28 1 -0.000057651 0.000006230 0.000022842 29 1 0.000024758 0.000019619 -0.000021814 30 1 0.000030753 0.000020509 0.000011197 31 1 0.000013638 0.000018027 0.000027862 32 1 -0.000009278 0.000008624 0.000007236 33 1 -0.000015092 0.000007903 -0.000026474 34 1 -0.000000441 -0.000014336 -0.000017428 35 1 -0.000032533 -0.000006773 -0.000033315 36 1 0.000001086 -0.000008186 -0.000039101 37 1 -0.000034291 -0.000026792 -0.000003968 38 1 -0.000031063 0.000005744 -0.000002236 39 1 -0.000026995 -0.000009389 0.000029456 ------------------------------------------------------------------- Cartesian Forces: Max 0.001321783 RMS 0.000227682 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000885 Magnitude of corrector gradient = 0.0024483057 Magnitude of analytic gradient = 0.0024627543 Magnitude of difference = 0.0001800687 Angle between gradients (degrees)= 4.1890 Pt 81 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.864121 -1.401835 -0.608751 2 16 0 1.170001 -0.020846 -1.524826 3 7 0 -0.489988 -0.013142 -1.200220 4 6 0 -1.002576 -0.792191 -0.323456 5 6 0 -2.435136 -0.803514 -0.054469 6 13 0 1.245653 2.535956 0.444919 7 8 0 1.741015 1.217672 -0.836366 8 6 0 1.738449 -2.657161 -1.196957 9 6 0 2.276642 -3.759710 -0.550119 10 6 0 2.945366 -3.593180 0.658495 11 6 0 3.071067 -2.331263 1.227114 12 6 0 2.523997 -1.219741 0.597278 13 6 0 -2.928361 -1.686029 0.908418 14 6 0 -4.290805 -1.748278 1.161065 15 6 0 -5.159961 -0.924291 0.456573 16 6 0 -4.670388 -0.029616 -0.492920 17 6 0 -3.312466 0.033749 -0.750402 18 6 0 2.928670 3.228157 1.132990 19 8 0 0.132854 3.601374 -0.320530 20 6 0 -0.270275 0.616147 2.284132 21 7 0 0.321548 1.391998 1.637930 22 6 0 -1.188099 3.399284 -0.717507 23 1 0 -0.399035 -1.500390 0.250985 24 1 0 1.229181 -2.772305 -2.148544 25 1 0 2.183908 -4.743556 -0.993840 26 1 0 3.375499 -4.453783 1.157279 27 1 0 3.591796 -2.207411 2.168731 28 1 0 2.607637 -0.232330 1.032514 29 1 0 -2.239439 -2.309425 1.467808 30 1 0 -4.673017 -2.432769 1.908651 31 1 0 -6.225417 -0.973197 0.651083 32 1 0 -5.352802 0.617087 -1.031406 33 1 0 -2.912723 0.724058 -1.483390 34 1 0 2.759250 3.958034 1.931525 35 1 0 3.508373 3.732832 0.353589 36 1 0 3.562974 2.437537 1.549109 37 1 0 -1.747746 2.766124 -0.011460 38 1 0 -1.245001 2.917300 -1.705192 39 1 0 -1.708525 4.361663 -0.787469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796699 0.000000 3 N 2.796450 1.691447 0.000000 4 C 2.944658 2.599684 1.279992 0.000000 5 C 4.375937 3.971339 2.391868 1.457638 0.000000 6 Al 4.122975 3.228444 3.495258 4.089192 4.994963 7 O 2.632257 1.527730 2.573843 3.439464 4.704975 8 C 1.391985 2.716761 3.457857 3.428460 4.707451 9 C 2.394407 4.019181 4.702514 4.428411 5.584408 10 C 2.752634 4.547569 5.298409 4.939232 6.102487 11 C 2.385572 4.065126 4.893541 4.622508 5.856171 12 C 1.386759 2.788186 3.710927 3.669778 5.019066 13 C 5.034924 5.048771 3.631882 2.454609 1.396157 14 C 6.413688 6.326013 4.799226 3.732339 2.411143 15 C 7.120442 6.694070 5.038234 4.231990 2.774963 16 C 6.678040 5.930856 4.239846 3.750078 2.405725 17 C 5.373827 4.549200 2.858482 2.489990 1.398227 18 C 5.060015 4.551145 5.257101 5.808539 6.814312 19 O 5.302118 3.955563 3.771805 4.537909 5.105722 20 C 4.122702 4.121689 3.547533 3.052736 3.488713 21 N 3.902898 3.566374 3.269267 3.220407 3.909450 22 C 5.690221 4.231984 3.516394 4.214042 4.433761 23 H 2.422960 2.793641 2.079945 1.093522 2.173624 24 H 2.156919 2.821888 3.386419 3.497505 4.657092 25 H 3.379002 4.859418 5.437750 5.120194 6.143445 26 H 3.836341 5.631060 6.341851 5.896386 6.968233 27 H 3.368712 4.928338 5.729363 5.414988 6.575519 28 H 2.148094 2.941345 3.824712 3.896888 5.190120 29 H 4.687752 5.081115 3.930886 2.653385 2.150207 30 H 7.080559 7.193539 5.746078 4.598471 3.393586 31 H 8.198265 7.767481 6.102801 5.316066 3.859123 32 H 7.505909 6.572472 4.906389 4.627280 3.388996 33 H 5.301194 4.150330 2.548195 2.700578 2.145550 34 H 5.998538 5.504867 6.011291 6.465362 7.321077 35 H 5.476720 4.804843 5.695044 6.425175 7.488007 36 H 4.720513 4.606413 5.476417 5.897617 7.003799 37 H 5.547452 4.309376 3.274053 3.648866 3.635474 38 H 5.433576 3.807554 3.067985 3.965890 4.240963 39 H 6.783336 5.294902 4.560057 5.222632 5.267287 6 7 8 9 10 6 Al 0.000000 7 O 1.903930 0.000000 8 C 5.468735 3.891575 0.000000 9 C 6.456660 5.014296 1.386963 0.000000 10 C 6.364036 5.179707 2.403223 1.391284 0.000000 11 C 5.256785 4.315313 2.785355 2.414566 1.389807 12 C 3.970219 2.934174 2.429515 2.798062 2.411330 13 C 5.955030 5.768780 5.211029 5.789607 6.180644 14 C 7.037037 7.012092 6.537449 7.078515 7.484545 15 C 7.280476 7.340515 7.302401 8.022225 8.535810 16 C 6.516229 6.540625 6.962245 7.885309 8.486722 17 C 5.335379 5.191024 5.740396 6.757853 7.368857 18 C 1.945541 3.054659 6.440671 7.217222 6.837841 19 O 1.720276 2.921354 6.520377 7.670339 7.786548 20 C 3.060459 3.760934 5.183387 5.802404 5.540891 21 N 1.893643 2.857869 5.141973 5.928748 5.718017 22 C 2.831910 3.654212 6.743521 7.955102 8.238535 23 H 4.362877 3.626294 2.829045 3.592429 3.966214 24 H 5.907957 4.231276 1.085417 2.151071 3.390957 25 H 7.479415 5.979732 2.143067 1.083255 2.152531 26 H 7.341672 6.229892 3.383816 2.145794 1.083714 27 H 5.565559 4.918047 3.868466 3.395793 2.149196 28 H 3.140649 2.519176 3.406734 3.880296 3.398421 29 H 6.055566 5.796002 4.800572 5.154643 5.402334 30 H 7.865202 7.874049 7.127556 7.490266 7.806997 31 H 8.256727 8.395025 8.347105 9.027323 9.537695 32 H 7.028599 7.121867 7.812423 8.808882 9.457362 33 H 4.928838 4.724360 5.757438 6.921321 7.585738 34 H 2.554072 4.025868 7.388521 8.121271 7.660032 35 H 2.561397 3.296297 6.809466 7.646701 7.353938 36 H 2.568833 3.240077 6.068420 6.668380 6.127331 37 H 3.036725 3.905077 6.555225 7.685855 7.931891 38 H 3.312364 3.543993 6.343019 7.636663 8.095217 39 H 3.684990 4.667590 7.830275 9.049563 9.328936 11 12 13 14 15 11 C 0.000000 12 C 1.389770 0.000000 13 C 6.042436 5.481099 0.000000 14 C 7.385215 6.858479 1.387068 0.000000 15 C 8.385888 7.690923 2.400926 1.389494 0.000000 16 C 8.257495 7.373202 2.782464 2.415274 1.393435 17 C 7.088959 6.119786 2.420094 2.790425 2.405799 18 C 5.562040 4.498283 7.648822 8.768496 9.117363 19 O 6.798859 5.459220 6.232012 7.098074 7.007097 20 C 4.579201 3.744852 3.775980 4.797546 5.442605 21 N 4.646644 3.571403 4.535234 5.600227 6.066938 22 C 7.400082 6.069902 5.615385 6.297079 5.987274 23 H 3.699296 2.956823 2.619956 4.004443 4.800059 24 H 3.870675 3.409771 5.273535 6.517084 7.143033 25 H 3.396888 3.881313 6.253188 7.452330 8.403743 26 H 2.145378 3.390823 6.889198 8.129698 9.262957 27 H 1.083116 2.141296 6.661282 7.960000 9.009502 28 H 2.158277 1.082315 5.725026 7.064215 7.819597 29 H 5.316003 4.963422 1.084506 2.148739 3.386833 30 H 7.774679 7.415400 2.145207 1.083282 2.149686 31 H 9.412798 8.753053 3.383035 2.145590 1.084170 32 H 9.206262 8.250486 3.865899 3.395544 2.151073 33 H 7.244830 6.137220 3.395513 3.873590 3.395672 34 H 6.336299 5.352094 8.077816 9.102686 9.419473 35 H 6.142274 5.055329 8.432285 9.566700 9.840701 36 H 4.804905 3.919329 7.716976 8.908057 9.411967 37 H 7.123088 5.874136 4.696987 5.312418 5.047913 38 H 7.400964 6.051597 5.554754 6.265778 5.895588 39 H 8.467485 7.140297 6.398329 6.913490 6.434389 16 17 18 19 20 16 C 0.000000 17 C 1.383570 0.000000 18 C 8.426290 7.259696 0.000000 19 O 6.023698 4.978249 3.173106 0.000000 20 C 5.243093 4.336186 4.287304 3.982255 0.000000 21 N 5.610788 4.555768 3.228549 2.958464 1.170375 22 C 4.892252 3.980055 4.516792 1.394040 4.195008 23 H 4.578321 3.441574 5.848992 5.161156 2.937685 24 H 6.713297 5.518632 7.047146 6.720666 5.777421 25 H 8.333878 7.286428 8.284099 8.619630 6.744963 26 H 9.329132 8.276839 7.694963 8.808190 6.345522 27 H 8.949350 7.823871 5.572961 7.204351 4.785539 28 H 7.438931 6.188473 3.476799 4.759471 3.250975 29 H 3.866716 3.400339 7.581970 6.615396 3.619801 30 H 3.397454 3.873677 9.509647 8.029727 5.368521 31 H 2.148768 3.385763 10.083696 7.892930 6.376252 32 H 1.083458 2.140612 8.949027 6.285199 6.068351 33 H 2.153704 1.083325 6.872978 4.348187 4.603086 34 H 8.773757 7.710932 1.095026 3.478062 4.524441 35 H 9.042385 7.837464 1.094631 3.444684 5.264874 36 H 8.834307 7.637907 1.095709 4.076248 4.307147 37 H 4.073058 3.234231 4.836539 2.080822 3.474920 38 H 4.678375 3.674357 5.056821 2.069718 4.707452 39 H 5.304972 4.615717 5.145539 2.046154 5.052939 21 22 23 24 25 21 N 0.000000 22 C 3.443299 0.000000 23 H 3.287669 5.056422 0.000000 24 H 5.701105 6.780827 3.166480 0.000000 25 H 6.931062 8.817746 4.328893 2.476020 0.000000 26 H 6.612926 9.274260 4.877603 4.285150 2.476120 27 H 4.892036 7.912824 4.483789 4.953778 4.291391 28 H 2.869002 5.537039 3.355420 4.297760 4.963549 29 H 4.504234 6.202440 2.349953 5.032254 5.617001 30 H 6.296652 7.283832 4.678045 7.170221 7.796257 31 H 7.030702 6.809273 5.863850 8.163684 9.361524 32 H 6.318552 5.018357 5.537873 7.487221 9.248779 33 H 4.544149 3.273796 3.778208 5.460985 7.490669 34 H 3.551497 4.786558 6.526360 8.017826 9.198177 35 H 4.157509 4.828597 6.531843 7.332952 8.684407 36 H 3.407034 5.351187 5.734973 6.801594 7.741868 37 H 2.981726 1.101180 4.482303 6.641040 8.533362 38 H 3.994632 1.100486 4.904923 6.220107 8.423310 39 H 4.338510 1.096317 6.095639 7.834293 9.904476 26 27 28 29 30 26 H 0.000000 27 H 2.473056 0.000000 28 H 4.292534 2.482036 0.000000 29 H 6.018490 5.874096 5.291309 0.000000 30 H 8.332326 8.271975 7.656205 2.476259 0.000000 31 H 10.224886 10.010205 8.872273 4.282589 2.474222 32 H 10.328954 9.910827 8.267398 4.950108 4.290416 33 H 8.562996 8.015003 6.141566 4.285429 4.956828 34 H 8.469822 6.225922 4.288398 8.030128 9.802117 35 H 8.227043 6.211938 4.122471 8.413542 10.361853 36 H 6.904996 4.686182 2.882313 7.497216 9.575004 37 H 8.929762 7.615772 5.389802 5.309537 6.266780 38 H 9.158363 8.041427 5.679615 6.194795 7.309884 39 H 10.360571 8.943447 6.560973 7.061980 7.888067 31 32 33 34 35 31 H 0.000000 32 H 2.474112 0.000000 33 H 4.290757 2.483892 0.000000 34 H 10.328641 9.259929 7.368279 0.000000 35 H 10.815816 9.494551 7.325141 1.761188 0.000000 36 H 10.404430 9.458550 7.353008 1.761853 1.763530 37 H 5.871203 4.319152 2.773766 5.050630 5.356732 38 H 6.744816 4.755943 2.764200 5.508436 5.243876 39 H 7.136700 5.230881 3.894428 5.245652 5.377124 36 37 38 39 36 H 0.000000 37 H 5.545007 0.000000 38 H 5.825571 1.773227 0.000000 39 H 6.078697 1.774676 1.772923 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2786866 0.2146240 0.1464697 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2040.7165763891 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2040.6857682587 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46636880 A.U. after 6 cycles Convg = 0.6257D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13742883D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022528 0.000021314 -0.000035121 2 16 0.000334114 -0.000068534 -0.000577070 3 7 0.000087926 0.000132676 -0.000441419 4 6 0.000033397 0.000168330 -0.000358306 5 6 0.000054502 0.000185941 -0.000285056 6 13 -0.000460722 -0.000631597 0.000012377 7 8 0.000014791 0.000005386 -0.000254683 8 6 0.000313268 0.000021377 -0.000107569 9 6 0.000276301 0.000073560 0.000012834 10 6 -0.000104032 0.000120843 0.000220345 11 6 -0.000455751 0.000118737 0.000308284 12 6 -0.000407303 0.000063895 0.000179714 13 6 0.000203695 0.000216782 -0.000182181 14 6 0.000248544 0.000216911 0.000038351 15 6 0.000141314 0.000190960 0.000145977 16 6 -0.000014985 0.000133682 0.000009476 17 6 -0.000055671 0.000130710 -0.000215222 18 6 -0.000156988 -0.000141056 -0.000267383 19 8 -0.000483516 -0.000454943 0.000230205 20 6 0.000781851 0.000201352 0.001131413 21 7 0.000145154 -0.000603053 0.000368600 22 6 -0.000356914 -0.000171511 0.000113608 23 1 0.000000152 0.000014490 -0.000034091 24 1 0.000052728 -0.000001760 -0.000024733 25 1 0.000048087 0.000005459 -0.000005772 26 1 -0.000010586 0.000014351 0.000027300 27 1 -0.000065601 0.000014514 0.000044146 28 1 -0.000058934 0.000005557 0.000024379 29 1 0.000026940 0.000019270 -0.000026033 30 1 0.000033681 0.000021294 0.000011717 31 1 0.000014107 0.000019751 0.000031879 32 1 -0.000010857 0.000009287 0.000008532 33 1 -0.000017265 0.000008192 -0.000030408 34 1 -0.000001496 -0.000015202 -0.000019220 35 1 -0.000033492 -0.000007162 -0.000038978 36 1 0.000001975 -0.000010543 -0.000040356 37 1 -0.000035802 -0.000027133 -0.000003158 38 1 -0.000032814 0.000006234 -0.000002358 39 1 -0.000027272 -0.000008361 0.000029983 ------------------------------------------------------------------- Cartesian Forces: Max 0.001131413 RMS 0.000227806 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000871 Magnitude of corrector gradient = 0.0024564759 Magnitude of analytic gradient = 0.0024640951 Magnitude of difference = 0.0002978630 Angle between gradients (degrees)= 6.9387 Pt 81 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.864100 -1.401831 -0.608752 2 16 0 1.169988 -0.020850 -1.524831 3 7 0 -0.489983 -0.013130 -1.200236 4 6 0 -1.002564 -0.792167 -0.323458 5 6 0 -2.435120 -0.803482 -0.054477 6 13 0 1.245640 2.535941 0.444923 7 8 0 1.740988 1.217661 -0.836342 8 6 0 1.738465 -2.657157 -1.196967 9 6 0 2.276671 -3.759696 -0.550121 10 6 0 2.945358 -3.593157 0.658515 11 6 0 3.071008 -2.331239 1.227148 12 6 0 2.523934 -1.219729 0.597300 13 6 0 -2.928321 -1.686016 0.908393 14 6 0 -4.290754 -1.748278 1.161064 15 6 0 -5.159924 -0.924279 0.456603 16 6 0 -4.670376 -0.029609 -0.492906 17 6 0 -3.312457 0.033767 -0.750415 18 6 0 2.928657 3.228120 1.132942 19 8 0 0.132833 3.601358 -0.320519 20 6 0 -0.270287 0.616103 2.283831 21 7 0 0.321611 1.392036 1.638122 22 6 0 -1.188127 3.399282 -0.717485 23 1 0 -0.399026 -1.500408 0.250909 24 1 0 1.229301 -2.772302 -2.148613 25 1 0 2.184049 -4.743536 -0.993885 26 1 0 3.375494 -4.453743 1.157325 27 1 0 3.591597 -2.207376 2.168851 28 1 0 2.607450 -0.232330 1.032603 29 1 0 -2.239347 -2.309438 1.467690 30 1 0 -4.672913 -2.432753 1.908691 31 1 0 -6.225364 -0.973096 0.651256 32 1 0 -5.352822 0.617113 -1.031336 33 1 0 -2.912776 0.724044 -1.483475 34 1 0 2.759334 3.957996 1.931488 35 1 0 3.508209 3.732785 0.353403 36 1 0 3.563038 2.437481 1.548914 37 1 0 -1.747741 2.765982 -0.011526 38 1 0 -1.245073 2.917476 -1.705264 39 1 0 -1.708594 4.361666 -0.787244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796692 0.000000 3 N 2.796435 1.691426 0.000000 4 C 2.944630 2.599655 1.279991 0.000000 5 C 4.375903 3.971303 2.391856 1.457633 0.000000 6 Al 4.122957 3.228442 3.495240 4.089149 4.994911 7 O 2.632241 1.527733 2.573809 3.439409 4.704912 8 C 1.391985 2.716758 3.457870 3.428476 4.707462 9 C 2.394406 4.019176 4.702529 4.428429 5.584428 10 C 2.752634 4.547561 5.298406 4.939221 6.102474 11 C 2.385573 4.065116 4.893514 4.622457 5.856112 12 C 1.386761 2.788175 3.710890 3.669713 5.018993 13 C 5.034857 5.048711 3.631852 2.454579 1.396149 14 C 6.413619 6.325958 4.799202 3.732311 2.411133 15 C 7.120390 6.694030 5.038220 4.231972 2.774951 16 C 6.678008 5.930834 4.239843 3.750073 2.405716 17 C 5.373802 4.549177 2.858478 2.489993 1.398226 18 C 5.059964 4.551097 5.257045 5.808469 6.814241 19 O 5.302100 3.955559 3.771780 4.537863 5.105660 20 C 4.122463 4.121407 3.547241 3.052443 3.488468 21 N 3.903000 3.566547 3.269473 3.220556 3.909572 22 C 5.690220 4.231999 3.516392 4.214017 4.433711 23 H 2.422906 2.793591 2.079926 1.093509 2.173625 24 H 2.156926 2.821899 3.386500 3.497620 4.657213 25 H 3.379007 4.859423 5.437809 5.120283 6.143553 26 H 3.836340 5.631053 6.341848 5.896376 6.968221 27 H 3.368713 4.928324 5.729289 5.414863 6.575365 28 H 2.148104 2.941342 3.824619 3.896733 5.189939 29 H 4.687605 5.080982 3.930793 2.653291 2.150169 30 H 7.080456 7.193458 5.746034 4.598420 3.393563 31 H 8.198223 7.767454 6.102799 5.316055 3.859116 32 H 7.505909 6.572486 4.906418 4.627300 3.389001 33 H 5.301229 4.150366 2.548250 2.700638 2.145583 34 H 5.998501 5.504850 6.011289 6.465347 7.321071 35 H 5.476597 4.804666 5.694840 6.424983 7.487805 36 H 4.720406 4.606299 5.476340 5.897553 7.003756 37 H 5.547318 4.309253 3.273905 3.648701 3.635300 38 H 5.433757 3.807734 3.068171 3.966063 4.241089 39 H 6.783355 5.294971 4.560090 5.222602 5.267214 6 7 8 9 10 6 Al 0.000000 7 O 1.903910 0.000000 8 C 5.468724 3.891564 0.000000 9 C 6.456639 5.014275 1.386964 0.000000 10 C 6.364001 5.179678 2.403226 1.391286 0.000000 11 C 5.256737 4.315279 2.785359 2.414569 1.389809 12 C 3.970177 2.934144 2.429517 2.798061 2.411329 13 C 5.954971 5.768698 5.211002 5.789590 6.180593 14 C 7.036977 7.012013 6.537420 7.078491 7.484481 15 C 7.280419 7.340449 7.302392 8.022221 8.535765 16 C 6.516196 6.540582 6.962252 7.885321 8.486698 17 C 5.335350 5.190982 5.740409 6.757872 7.368847 18 C 1.945515 3.054601 6.440614 7.217157 6.837776 19 O 1.720278 2.921344 6.520370 7.670324 7.786517 20 C 3.060293 3.760661 5.183171 5.802231 5.540748 21 N 1.893692 2.857972 5.142097 5.928829 5.718027 22 C 2.831921 3.654219 6.743538 7.955112 8.238524 23 H 4.362876 3.626247 2.829007 3.592406 3.966187 24 H 5.907973 4.231274 1.085420 2.151071 3.390961 25 H 7.479410 5.979715 2.143074 1.083258 2.152531 26 H 7.341626 6.229858 3.383825 2.145806 1.083715 27 H 5.565474 4.918009 3.868479 3.395811 2.149215 28 H 3.140577 2.519164 3.406743 3.880301 3.398423 29 H 6.055484 5.795865 4.800447 5.154534 5.402209 30 H 7.865101 7.873934 7.127498 7.490210 7.806890 31 H 8.256622 8.394946 8.347129 9.027350 9.537658 32 H 7.028580 7.121855 7.812466 8.808927 9.457365 33 H 4.928906 4.724400 5.757487 6.921376 7.585782 34 H 2.554092 4.025835 7.388481 8.121214 7.659959 35 H 2.561255 3.296121 6.809331 7.646588 7.353864 36 H 2.568817 3.239950 6.068300 6.668260 6.127229 37 H 3.036708 3.904977 6.555100 7.685730 7.931758 38 H 3.312480 3.544144 6.343217 7.636863 8.095400 39 H 3.684970 4.667633 7.830323 9.049591 9.328917 11 12 13 14 15 11 C 0.000000 12 C 1.389768 0.000000 13 C 6.042339 5.480993 0.000000 14 C 7.385103 6.858365 1.387063 0.000000 15 C 8.385792 7.690823 2.400918 1.389495 0.000000 16 C 8.257427 7.373129 2.782459 2.415275 1.393434 17 C 7.088909 6.119726 2.420094 2.790430 2.405801 18 C 5.561979 4.498230 7.648748 8.768422 9.117291 19 O 6.798813 5.459179 6.231950 7.098014 7.007037 20 C 4.579044 3.744640 3.775808 4.797401 5.442434 21 N 4.646597 3.571393 4.535302 5.600274 6.067003 22 C 7.400048 6.069870 5.615337 6.297032 5.987222 23 H 3.699251 2.956765 2.619937 4.004419 4.800040 24 H 3.870683 3.409780 5.273624 6.517177 7.143146 25 H 3.396890 3.881316 6.253273 7.452413 8.403844 26 H 2.145369 3.390816 6.889148 8.129632 9.262909 27 H 1.083124 2.141290 6.661074 7.959766 9.009287 28 H 2.158275 1.082321 5.724805 7.063981 7.819378 29 H 5.315844 4.963254 1.084506 2.148765 3.386847 30 H 7.774517 7.415240 2.145184 1.083281 2.149705 31 H 9.412690 8.752939 3.383026 2.145583 1.084175 32 H 9.206217 8.250438 3.865896 3.395538 2.151060 33 H 7.244854 6.137238 3.395536 3.873601 3.395665 34 H 6.336222 5.352037 8.077810 9.102684 9.419476 35 H 6.142227 5.055262 8.432101 9.566513 9.840498 36 H 4.804823 3.919246 7.716945 8.908033 9.411941 37 H 7.122943 5.873991 4.696840 5.312290 5.047787 38 H 7.401122 6.051750 5.554877 6.265881 5.895660 39 H 8.467429 7.140254 6.398232 6.913383 6.434287 16 17 18 19 20 16 C 0.000000 17 C 1.383572 0.000000 18 C 8.426238 7.259644 0.000000 19 O 6.023657 4.978206 3.173089 0.000000 20 C 5.242900 4.335961 4.287239 3.982071 0.000000 21 N 5.610908 4.555925 3.228483 2.958549 1.170195 22 C 4.892217 3.980019 4.516779 1.394041 4.194808 23 H 4.578312 3.441573 5.848969 5.161145 2.937509 24 H 6.713413 5.518745 7.047090 6.720693 5.777249 25 H 8.333980 7.286528 8.284029 8.619639 6.744843 26 H 9.329107 8.276829 7.694886 8.808151 6.345397 27 H 8.949180 7.823733 5.572900 7.204263 4.785332 28 H 7.438752 6.188316 3.476774 4.759395 3.250658 29 H 3.866712 3.400318 7.581878 6.615318 3.619679 30 H 3.397466 3.873681 9.509529 8.029636 5.368368 31 H 2.148782 3.385776 10.083568 7.892822 6.376033 32 H 1.083461 2.140630 8.948986 6.285171 6.068154 33 H 2.153689 1.083330 6.873018 4.348233 4.602933 34 H 8.773783 7.710955 1.095018 3.478108 4.524489 35 H 9.042184 7.837259 1.094644 3.444504 5.264720 36 H 8.834289 7.637878 1.095710 4.076236 4.307192 37 H 4.072941 3.234083 4.836536 2.080838 3.474696 38 H 4.678442 3.674451 5.056870 2.069743 4.707378 39 H 5.304911 4.615674 5.145497 2.046155 5.052670 21 22 23 24 25 21 N 0.000000 22 C 3.443433 0.000000 23 H 3.287843 5.056425 0.000000 24 H 5.701313 6.780895 3.166523 0.000000 25 H 6.931189 8.817793 4.328934 2.476026 0.000000 26 H 6.612904 9.274242 4.877578 4.285162 2.476131 27 H 4.891856 7.912732 4.483679 4.953794 4.291409 28 H 2.868847 5.536951 3.355289 4.297777 4.963557 29 H 4.504272 6.202382 2.349865 5.032236 5.616993 30 H 6.296625 7.283760 4.677993 7.170295 7.796319 31 H 7.030692 6.809177 5.863834 8.163849 9.361674 32 H 6.318678 5.018331 5.537883 7.487375 9.248913 33 H 4.544429 3.273844 3.778256 5.461103 7.490779 34 H 3.551437 4.786614 6.526389 8.017801 9.198121 35 H 4.157404 4.828416 6.531714 7.332780 8.684273 36 H 3.407017 5.351187 5.734957 6.801461 7.741734 37 H 2.981825 1.101188 4.482186 6.640972 8.533280 38 H 3.994959 1.100494 4.905111 6.220343 8.423542 39 H 4.338529 1.096328 6.095625 7.834415 9.904549 26 27 28 29 30 26 H 0.000000 27 H 2.473064 0.000000 28 H 4.292525 2.482017 0.000000 29 H 6.018372 5.873836 5.291041 0.000000 30 H 8.332215 8.271675 7.655918 2.476274 0.000000 31 H 10.224846 10.009958 8.872021 4.282605 2.474236 32 H 10.328955 9.910679 8.267244 4.950107 4.290421 33 H 8.563039 8.014960 6.141515 4.285428 4.956837 34 H 8.469730 6.225819 4.288345 8.030109 9.802066 35 H 8.226976 6.211950 4.122477 8.413352 10.361637 36 H 6.904889 4.686133 2.882294 7.497167 9.574942 37 H 8.929623 7.615568 5.389599 5.309392 6.266634 38 H 9.158544 8.041534 5.679713 6.194905 7.309973 39 H 10.360537 8.943313 6.560860 7.061874 7.887926 31 32 33 34 35 31 H 0.000000 32 H 2.474108 0.000000 33 H 4.290757 2.483885 0.000000 34 H 10.328575 9.259962 7.368395 0.000000 35 H 10.815566 9.494355 7.325004 1.761217 0.000000 36 H 10.404357 9.458540 7.353055 1.761893 1.763537 37 H 5.871038 4.319057 2.773707 5.050735 5.356574 38 H 6.744852 4.755991 2.764339 5.508532 5.243713 39 H 7.136538 5.230837 3.894494 5.245649 5.376950 36 37 38 39 36 H 0.000000 37 H 5.545021 0.000000 38 H 5.825633 1.773238 0.000000 39 H 6.078669 1.774677 1.772934 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2786901 0.2146273 0.1464716 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2040.7292892054 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2040.6984805622 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46636879 A.U. after 6 cycles Convg = 0.6056D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13736681D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020684 0.000020166 -0.000034144 2 16 0.000338755 -0.000066014 -0.000579831 3 7 0.000085913 0.000137134 -0.000440355 4 6 0.000027586 0.000167200 -0.000370959 5 6 0.000056785 0.000186765 -0.000289857 6 13 -0.000467567 -0.000634323 0.000024774 7 8 0.000014593 0.000005200 -0.000253344 8 6 0.000319944 0.000020948 -0.000112925 9 6 0.000283512 0.000071772 0.000011495 10 6 -0.000104389 0.000122938 0.000222207 11 6 -0.000461406 0.000118364 0.000316481 12 6 -0.000414165 0.000066504 0.000183561 13 6 0.000207127 0.000213281 -0.000186282 14 6 0.000250631 0.000216664 0.000042286 15 6 0.000139017 0.000194576 0.000158032 16 6 -0.000018674 0.000135214 0.000012382 17 6 -0.000062122 0.000131588 -0.000221841 18 6 -0.000148588 -0.000139740 -0.000284062 19 8 -0.000486092 -0.000460659 0.000229730 20 6 0.000587006 -0.000056450 0.001353371 21 7 0.000340485 -0.000342025 0.000133275 22 6 -0.000364355 -0.000166720 0.000114543 23 1 0.000002030 0.000011652 -0.000025992 24 1 0.000050395 -0.000001259 -0.000020591 25 1 0.000044541 0.000007198 -0.000003632 26 1 -0.000010998 0.000013197 0.000025551 27 1 -0.000062981 0.000012494 0.000036442 28 1 -0.000055542 0.000002448 0.000020168 29 1 0.000022560 0.000020282 -0.000020131 30 1 0.000029446 0.000020396 0.000010212 31 1 0.000016621 0.000016862 0.000024855 32 1 -0.000007404 0.000007470 0.000006801 33 1 -0.000013687 0.000007080 -0.000023646 34 1 0.000000134 -0.000014507 -0.000017049 35 1 -0.000032469 -0.000006841 -0.000029301 36 1 0.000000458 -0.000007259 -0.000038219 37 1 -0.000032433 -0.000025391 -0.000005967 38 1 -0.000029291 0.000007777 0.000002657 39 1 -0.000024692 -0.000013985 0.000029306 ------------------------------------------------------------------- Cartesian Forces: Max 0.001353371 RMS 0.000228846 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000547 Magnitude of corrector gradient = 0.0024526162 Magnitude of analytic gradient = 0.0024753443 Magnitude of difference = 0.0002904429 Angle between gradients (degrees)= 6.7370 Pt 81 Step number 5 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.864104 -1.401832 -0.608753 2 16 0 1.169991 -0.020847 -1.524829 3 7 0 -0.489987 -0.013138 -1.200222 4 6 0 -1.002566 -0.792185 -0.323451 5 6 0 -2.435118 -0.803496 -0.054455 6 13 0 1.245652 2.535958 0.444914 7 8 0 1.740995 1.217662 -0.836348 8 6 0 1.738452 -2.657157 -1.196963 9 6 0 2.276653 -3.759700 -0.550120 10 6 0 2.945356 -3.593164 0.658507 11 6 0 3.071028 -2.331246 1.227135 12 6 0 2.523956 -1.219731 0.597290 13 6 0 -2.928337 -1.686020 0.908423 14 6 0 -4.290778 -1.748279 1.161065 15 6 0 -5.159933 -0.924288 0.456578 16 6 0 -4.670366 -0.029608 -0.492911 17 6 0 -3.312445 0.033766 -0.750390 18 6 0 2.928673 3.228139 1.132974 19 8 0 0.132839 3.601372 -0.320519 20 6 0 -0.270283 0.616109 2.284009 21 7 0 0.321564 1.392006 1.637930 22 6 0 -1.188113 3.399271 -0.717489 23 1 0 -0.399028 -1.500408 0.250959 24 1 0 1.229206 -2.772306 -2.148562 25 1 0 2.183947 -4.743546 -0.993849 26 1 0 3.375494 -4.453761 1.157296 27 1 0 3.591731 -2.207387 2.168766 28 1 0 2.607582 -0.232321 1.032528 29 1 0 -2.239407 -2.309416 1.467802 30 1 0 -4.672986 -2.432775 1.908647 31 1 0 -6.225387 -0.973195 0.651093 32 1 0 -5.352785 0.617093 -1.031394 33 1 0 -2.912704 0.724071 -1.483382 34 1 0 2.759272 3.957995 1.931531 35 1 0 3.508358 3.732828 0.353573 36 1 0 3.562982 2.437502 1.549053 37 1 0 -1.747737 2.766053 -0.011475 38 1 0 -1.245015 2.917346 -1.705203 39 1 0 -1.708566 4.361640 -0.787385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796694 0.000000 3 N 2.796435 1.691436 0.000000 4 C 2.944633 2.599668 1.279991 0.000000 5 C 4.375907 3.971316 2.391857 1.457633 0.000000 6 Al 4.122970 3.228445 3.495254 4.089181 4.994936 7 O 2.632243 1.527729 2.573821 3.439429 4.704929 8 C 1.391985 2.716759 3.457859 3.428458 4.707449 9 C 2.394405 4.019177 4.702516 4.428409 5.584409 10 C 2.752633 4.547563 5.298399 4.939211 6.102464 11 C 2.385573 4.065119 4.893517 4.622466 5.856120 12 C 1.386761 2.788178 3.710898 3.669730 5.019008 13 C 5.034885 5.048743 3.631868 2.454598 1.396154 14 C 6.413646 6.325981 4.799208 3.732324 2.411136 15 C 7.120398 6.694036 5.038212 4.231974 2.774953 16 C 6.678003 5.930826 4.239827 3.750067 2.405718 17 C 5.373794 4.549172 2.858464 2.489983 1.398225 18 C 5.059995 4.551130 5.257082 5.808512 6.814273 19 O 5.302113 3.955567 3.771799 4.537895 5.105688 20 C 4.122592 4.121571 3.547405 3.052601 3.488582 21 N 3.902889 3.566374 3.269273 3.220407 3.909437 22 C 5.690205 4.231980 3.516383 4.214023 4.433721 23 H 2.422930 2.793626 2.079945 1.093520 2.173621 24 H 2.156921 2.821893 3.386441 3.497530 4.657121 25 H 3.379001 4.859417 5.437763 5.120210 6.143470 26 H 3.836340 5.631054 6.341842 5.896369 6.968213 27 H 3.368713 4.928330 5.729331 5.414934 6.575450 28 H 2.148096 2.941337 3.824675 3.896831 5.190048 29 H 4.687706 5.081081 3.930867 2.653367 2.150201 30 H 7.080515 7.193506 5.746059 4.598455 3.393578 31 H 8.198219 7.767445 6.102777 5.316047 3.859110 32 H 7.505875 6.572446 4.906373 4.627273 3.388991 33 H 5.301163 4.150303 2.548178 2.700574 2.145549 34 H 5.998509 5.504854 6.011277 6.465336 7.321040 35 H 5.476712 4.804834 5.695025 6.425149 7.487966 36 H 4.720466 4.606369 5.476377 5.897573 7.003750 37 H 5.547378 4.309314 3.273982 3.648789 3.635384 38 H 5.433610 3.807592 3.068030 3.965934 4.240988 39 H 6.783324 5.294913 4.560050 5.222603 5.267228 6 7 8 9 10 6 Al 0.000000 7 O 1.903917 0.000000 8 C 5.468735 3.891564 0.000000 9 C 6.456653 5.014278 1.386963 0.000000 10 C 6.364020 5.179683 2.403226 1.391286 0.000000 11 C 5.256761 4.315286 2.785359 2.414569 1.389808 12 C 3.970199 2.934149 2.429517 2.798062 2.411329 13 C 5.955008 5.768730 5.211015 5.789596 6.180608 14 C 7.037017 7.012043 6.537429 7.078497 7.484504 15 C 7.280451 7.340465 7.302380 8.022208 8.535771 16 C 6.516204 6.540580 6.962231 7.885299 8.486691 17 C 5.335350 5.190978 5.740389 6.757848 7.368832 18 C 1.945534 3.054640 6.440648 7.217189 6.837804 19 O 1.720275 2.921356 6.520379 7.670335 7.786532 20 C 3.060417 3.760815 5.183286 5.802316 5.540809 21 N 1.893634 2.857837 5.141975 5.928744 5.717995 22 C 2.831908 3.654206 6.743516 7.955092 8.238511 23 H 4.362893 3.626271 2.829023 3.592408 3.966185 24 H 5.907965 4.231273 1.085418 2.151072 3.390961 25 H 7.479412 5.979716 2.143067 1.083255 2.152534 26 H 7.341654 6.229867 3.383819 2.145796 1.083714 27 H 5.565526 4.918018 3.868471 3.395798 2.149200 28 H 3.140622 2.519150 3.406736 3.880295 3.398419 29 H 6.055541 5.795945 4.800548 5.154623 5.402289 30 H 7.865183 7.873998 7.127532 7.490244 7.806951 31 H 8.256699 8.394973 8.347082 9.027304 9.537652 32 H 7.028576 7.121828 7.812411 8.808874 9.457334 33 H 4.928811 4.724320 5.757430 6.921316 7.585715 34 H 2.554068 4.025850 7.388490 8.121227 7.659975 35 H 2.561383 3.296293 6.809453 7.646681 7.353919 36 H 2.568820 3.240029 6.068366 6.668319 6.127272 37 H 3.036710 3.905020 6.555159 7.685786 7.931811 38 H 3.312383 3.544022 6.343065 7.636708 8.095249 39 H 3.684980 4.667598 7.830275 9.049554 9.328906 11 12 13 14 15 11 C 0.000000 12 C 1.389769 0.000000 13 C 6.042373 5.481033 0.000000 14 C 7.385147 6.858411 1.387065 0.000000 15 C 8.385822 7.690854 2.400921 1.389494 0.000000 16 C 8.257438 7.373141 2.782464 2.415275 1.393434 17 C 7.088907 6.119728 2.420096 2.790426 2.405796 18 C 5.562004 4.498255 7.648787 8.768465 9.117330 19 O 6.798834 5.459199 6.231982 7.098044 7.007062 20 C 4.579109 3.744743 3.775881 4.797469 5.442518 21 N 4.646602 3.571362 4.535226 5.600222 6.066929 22 C 7.400045 6.069867 5.615349 6.297044 5.987233 23 H 3.699256 2.956782 2.619945 4.004429 4.800043 24 H 3.870681 3.409776 5.273551 6.517092 7.143040 25 H 3.396891 3.881314 6.253203 7.452338 8.403752 26 H 2.145378 3.390822 6.889166 8.129661 9.262921 27 H 1.083117 2.141295 6.661199 7.959912 9.009416 28 H 2.158273 1.082315 5.724948 7.064136 7.819516 29 H 5.315930 4.963349 1.084505 2.148741 3.386832 30 H 7.774607 7.415329 2.145203 1.083281 2.149687 31 H 9.412728 8.752981 3.383028 2.145585 1.084167 32 H 9.206208 8.250429 3.865898 3.395544 2.151072 33 H 7.244785 6.137168 3.395514 3.873591 3.395670 34 H 6.336238 5.352048 8.077781 9.102658 9.419447 35 H 6.142261 5.055323 8.432249 9.566666 9.840662 36 H 4.804852 3.919283 7.716933 8.908021 9.411928 37 H 7.122998 5.874047 4.696912 5.312353 5.047849 38 H 7.400983 6.051613 5.554781 6.265797 5.895595 39 H 8.467440 7.140257 6.398265 6.913420 6.434316 16 17 18 19 20 16 C 0.000000 17 C 1.383569 0.000000 18 C 8.426257 7.259657 0.000000 19 O 6.023663 4.978210 3.173111 0.000000 20 C 5.242992 4.336063 4.287295 3.982194 0.000000 21 N 5.610779 4.555755 3.228526 2.958452 1.170350 22 C 4.892211 3.980011 4.516794 1.394039 4.194925 23 H 4.578311 3.441568 5.848991 5.161165 2.937602 24 H 6.713310 5.518652 7.047127 6.720679 5.777327 25 H 8.333893 7.286447 8.284066 8.619632 6.744886 26 H 9.329105 8.276817 7.694922 8.808173 6.345451 27 H 8.949274 7.823803 5.572922 7.204315 4.785454 28 H 7.438856 6.188401 3.476775 4.759441 3.250868 29 H 3.866715 3.400337 7.581930 6.615365 3.619715 30 H 3.397456 3.873678 9.509618 8.029699 5.368462 31 H 2.148765 3.385758 10.083661 7.892890 6.376171 32 H 1.083458 2.140612 8.948999 6.285167 6.068255 33 H 2.153705 1.083325 6.872943 4.348153 4.602964 34 H 8.773735 7.710902 1.095025 3.478083 4.524450 35 H 9.042345 7.837420 1.094630 3.444679 5.264851 36 H 8.834267 7.637858 1.095708 4.076245 4.307151 37 H 4.072992 3.234145 4.836537 2.080824 3.474820 38 H 4.678378 3.674366 5.056828 2.069715 4.707399 39 H 5.304907 4.615657 5.145541 2.046153 5.052833 21 22 23 24 25 21 N 0.000000 22 C 3.443289 0.000000 23 H 3.287704 5.056422 0.000000 24 H 5.701125 6.780838 3.166476 0.000000 25 H 6.931069 8.817745 4.328886 2.476021 0.000000 26 H 6.612903 9.274235 4.877577 4.285154 2.476123 27 H 4.891974 7.912774 4.483745 4.953785 4.291397 28 H 2.868941 5.536995 3.355383 4.297764 4.963549 29 H 4.504225 6.202404 2.349935 5.032259 5.617008 30 H 6.296648 7.283797 4.678029 7.170223 7.796261 31 H 7.030689 6.809229 5.863831 8.163689 9.361532 32 H 6.318545 5.018320 5.537865 7.487235 9.248794 33 H 4.544141 3.273759 3.778202 5.461001 7.490683 34 H 3.551467 4.786578 6.526357 8.017806 9.198133 35 H 4.157485 4.828590 6.531842 7.332938 8.684384 36 H 3.407015 5.351179 5.734955 6.801542 7.741804 37 H 2.981702 1.101181 4.482251 6.640990 8.533304 38 H 3.994668 1.100486 4.904978 6.220167 8.423364 39 H 4.338468 1.096317 6.095626 7.834315 9.904478 26 27 28 29 30 26 H 0.000000 27 H 2.473059 0.000000 28 H 4.292530 2.482031 0.000000 29 H 6.018450 5.874005 5.291227 0.000000 30 H 8.332284 8.271881 7.656125 2.476261 0.000000 31 H 10.224847 10.010113 8.872188 4.282585 2.474220 32 H 10.328929 9.910756 8.267328 4.950107 4.290416 33 H 8.562976 8.014943 6.141501 4.285425 4.956828 34 H 8.469758 6.225850 4.288351 8.030085 9.802088 35 H 8.227020 6.211927 4.122473 8.413503 10.361820 36 H 6.904935 4.686135 2.882280 7.497169 9.574971 37 H 8.929683 7.615673 5.389711 5.309462 6.266719 38 H 9.158396 8.041433 5.679618 6.194822 7.309904 39 H 10.360538 8.943383 6.560921 7.061915 7.887994 31 32 33 34 35 31 H 0.000000 32 H 2.474109 0.000000 33 H 4.290754 2.483895 0.000000 34 H 10.328613 9.259914 7.368256 0.000000 35 H 10.815774 9.494514 7.325098 1.761188 0.000000 36 H 10.404390 9.458514 7.352959 1.761856 1.763528 37 H 5.871143 4.319101 2.773688 5.050656 5.356720 38 H 6.744816 4.755939 2.764207 5.508457 5.243865 39 H 7.136620 5.230822 3.894389 5.245666 5.377126 36 37 38 39 36 H 0.000000 37 H 5.544991 0.000000 38 H 5.825570 1.773227 0.000000 39 H 6.078690 1.774674 1.772923 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2786891 0.2146266 0.1464710 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2040.7256147574 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2040.6948062306 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46636875 A.U. after 6 cycles Convg = 0.4722D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13741712D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021123 0.000020529 -0.000034002 2 16 0.000336140 -0.000067188 -0.000577788 3 7 0.000087136 0.000133106 -0.000441399 4 6 0.000031988 0.000167129 -0.000361428 5 6 0.000054921 0.000184678 -0.000285701 6 13 -0.000461281 -0.000630424 0.000012378 7 8 0.000017438 0.000006271 -0.000257182 8 6 0.000314487 0.000021305 -0.000107827 9 6 0.000277165 0.000073130 0.000013708 10 6 -0.000104761 0.000121229 0.000219831 11 6 -0.000456033 0.000117482 0.000308371 12 6 -0.000407309 0.000063610 0.000178288 13 6 0.000203951 0.000216413 -0.000182427 14 6 0.000247490 0.000217069 0.000039265 15 6 0.000141064 0.000190971 0.000146702 16 6 -0.000015512 0.000134184 0.000009683 17 6 -0.000056391 0.000130571 -0.000215469 18 6 -0.000156195 -0.000140736 -0.000267609 19 8 -0.000482943 -0.000454642 0.000230141 20 6 0.000755088 0.000165998 0.001163586 21 7 0.000169849 -0.000569015 0.000339694 22 6 -0.000357693 -0.000171544 0.000113845 23 1 0.000000561 0.000014990 -0.000032633 24 1 0.000052794 -0.000001581 -0.000023920 25 1 0.000047909 0.000005705 -0.000005270 26 1 -0.000010688 0.000014189 0.000027141 27 1 -0.000065508 0.000014169 0.000043292 28 1 -0.000059341 0.000005823 0.000024293 29 1 0.000026800 0.000019039 -0.000025346 30 1 0.000032955 0.000020985 0.000011983 31 1 0.000012437 0.000019433 0.000031706 32 1 -0.000010991 0.000009406 0.000008328 33 1 -0.000017120 0.000008479 -0.000030172 34 1 -0.000001258 -0.000014916 -0.000018675 35 1 -0.000032451 -0.000006303 -0.000039458 36 1 0.000002123 -0.000010423 -0.000039881 37 1 -0.000035461 -0.000027042 -0.000003229 38 1 -0.000032883 0.000006024 -0.000002608 39 1 -0.000027354 -0.000008103 0.000029791 ------------------------------------------------------------------- Cartesian Forces: Max 0.001163586 RMS 0.000227259 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000369 Magnitude of corrector gradient = 0.0024565365 Magnitude of analytic gradient = 0.0024581813 Magnitude of difference = 0.0002246539 Angle between gradients (degrees)= 5.2397 Pt 81 Step number 6 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17201 NET REACTION COORDINATE UP TO THIS POINT = 6.89318 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 6 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.863866 -1.401605 -0.609119 2 16 0 1.171416 -0.021130 -1.527263 3 7 0 -0.489154 -0.011833 -1.204508 4 6 0 -1.002226 -0.790256 -0.327552 5 6 0 -2.434508 -0.801412 -0.057749 6 13 0 1.243321 2.532788 0.445035 7 8 0 1.741117 1.217714 -0.838473 8 6 0 1.742052 -2.656911 -1.198199 9 6 0 2.279838 -3.758871 -0.549973 10 6 0 2.944189 -3.591781 0.660991 11 6 0 3.065837 -2.329923 1.230662 12 6 0 2.519287 -1.219012 0.599353 13 6 0 -2.926008 -1.683624 0.906285 14 6 0 -4.287944 -1.745845 1.161530 15 6 0 -5.158348 -0.922085 0.458368 16 6 0 -4.670585 -0.028094 -0.492761 17 6 0 -3.313147 0.035213 -0.752902 18 6 0 2.926974 3.226561 1.129774 19 8 0 0.128758 3.597490 -0.318594 20 6 0 -0.262723 0.616766 2.297638 21 7 0 0.324024 1.387586 1.640672 22 6 0 -1.192181 3.397406 -0.716191 23 1 0 -0.398901 -1.498620 0.246918 24 1 0 1.236210 -2.772475 -2.151574 25 1 0 2.190245 -4.742677 -0.994454 26 1 0 3.374056 -4.451906 1.160832 27 1 0 3.583022 -2.205602 2.174185 28 1 0 2.599822 -0.231792 1.035580 29 1 0 -2.236030 -2.306823 1.464607 30 1 0 -4.668705 -2.429989 1.910169 31 1 0 -6.223418 -0.970636 0.655109 32 1 0 -5.354091 0.618251 -1.030298 33 1 0 -2.914846 0.725073 -1.487117 34 1 0 2.759309 3.956018 1.929039 35 1 0 3.503896 3.731941 0.348719 36 1 0 3.563253 2.436301 1.543594 37 1 0 -1.752284 2.762360 -0.012162 38 1 0 -1.249275 2.918525 -1.705385 39 1 0 -1.712141 4.360280 -0.783133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796716 0.000000 3 N 2.796901 1.691671 0.000000 4 C 2.944064 2.599151 1.279936 0.000000 5 C 4.374957 3.971271 2.392256 1.457514 0.000000 6 Al 4.120166 3.227635 3.492500 4.084360 4.989600 7 O 2.632205 1.527653 2.572912 3.437865 4.703429 8 C 1.391993 2.716846 3.460456 3.431252 4.710324 9 C 2.394417 4.019255 4.704894 4.431038 5.586941 10 C 2.752662 4.547607 5.299430 4.939631 6.101895 11 C 2.385645 4.065158 4.893011 4.620362 5.852362 12 C 1.386838 2.788221 3.709705 3.666611 5.014604 13 C 5.031786 5.047270 3.631609 2.453853 1.396149 14 C 6.410808 6.325256 4.799556 3.731816 2.411187 15 C 7.119056 6.694801 5.039354 4.231831 2.774932 16 C 6.678257 5.932893 4.241605 3.750338 2.405680 17 C 5.374623 4.551276 2.860261 2.490517 1.398280 18 C 5.057062 4.548552 5.254141 5.804932 6.810306 19 O 5.299619 3.955051 3.767476 4.531173 5.097912 20 C 4.128612 4.134433 3.565310 3.068908 3.503673 21 N 3.900289 3.569085 3.273328 3.221155 3.909711 22 C 5.690465 4.234479 3.515055 4.209945 4.427978 23 H 2.421223 2.792237 2.079739 1.093524 2.173158 24 H 2.156943 2.822032 3.390422 3.502406 4.662977 25 H 3.379018 4.859517 5.440973 5.124281 6.148115 26 H 3.836370 5.631097 6.342986 5.897017 6.967816 27 H 3.368782 4.928335 5.728072 5.411691 6.569927 28 H 2.148285 2.941579 3.822061 3.891628 5.183079 29 H 4.682830 5.078028 3.929723 2.652183 2.150168 30 H 7.076642 7.192048 5.746071 4.597737 3.393612 31 H 8.196839 7.768390 6.104037 5.315920 3.859100 32 H 7.507071 6.575563 4.908662 4.627793 3.388991 33 H 5.303747 4.154031 2.550859 2.701653 2.145687 34 H 5.995681 5.503193 6.009615 6.462853 7.318210 35 H 5.473614 4.800553 5.689711 6.419716 7.482055 36 H 4.717162 4.603262 5.474252 5.895377 7.001444 37 H 5.547206 4.311771 3.273123 3.644604 3.628771 38 H 5.436633 3.812223 3.068495 3.964154 4.237619 39 H 6.783615 5.297677 4.559455 5.219153 5.262229 6 7 8 9 10 6 Al 0.000000 7 O 1.903842 0.000000 8 C 5.466436 3.891287 0.000000 9 C 6.453634 5.013966 1.386985 0.000000 10 C 6.360026 5.179480 2.403269 1.391300 0.000000 11 C 5.252117 4.315313 2.785443 2.414612 1.389824 12 C 3.965843 2.934369 2.429576 2.798066 2.411301 13 C 5.947620 5.765761 5.212191 5.790352 6.177414 14 C 7.029577 7.009442 6.539053 7.079356 7.480759 15 C 7.274455 7.339152 7.305434 8.024383 8.533431 16 C 6.512439 6.540755 6.966365 7.888622 8.486211 17 C 5.332385 5.191456 5.744637 6.761489 7.369425 18 C 1.945476 3.052167 6.437293 7.213640 6.834460 19 O 1.720166 2.921184 6.518739 7.667903 7.782792 20 C 3.061282 3.769842 5.192009 5.806867 5.538480 21 N 1.893711 2.860624 5.140812 5.925382 5.711316 22 C 2.833316 3.656535 6.745132 7.955806 8.237409 23 H 4.357567 3.624392 2.830845 3.594359 3.965984 24 H 5.906627 4.230930 1.085429 2.151107 3.391014 25 H 7.476709 5.979322 2.143084 1.083265 2.152554 26 H 7.337462 6.229630 3.383854 2.145801 1.083717 27 H 5.560261 4.918111 3.868569 3.395876 2.149269 28 H 3.135561 2.520023 3.406867 3.880291 3.398299 29 H 6.047085 5.791738 4.799816 5.153643 5.397368 30 H 7.856706 7.870616 7.128202 7.490026 7.801690 31 H 8.250473 8.393658 8.350269 9.029499 9.534960 32 H 7.026229 7.123070 7.817297 8.812876 9.457604 33 H 4.928631 4.726673 5.762638 6.925947 7.588010 34 H 2.554618 4.024195 7.385476 8.117568 7.655807 35 H 2.560751 3.292135 6.805474 7.643182 7.351713 36 H 2.568702 3.237187 6.064240 6.664109 6.123725 37 H 3.038976 3.908014 6.556337 7.685942 7.930012 38 H 3.314533 3.547780 6.347501 7.640500 8.097466 39 H 3.685495 4.669452 7.832286 9.050463 9.327496 11 12 13 14 15 11 C 0.000000 12 C 1.389745 0.000000 13 C 6.035324 5.473693 0.000000 14 C 7.377264 6.850692 1.387043 0.000000 15 C 8.379479 7.684668 2.400815 1.389468 0.000000 16 C 8.253534 7.369210 2.782383 2.415318 1.393477 17 C 7.086595 6.117103 2.420161 2.790600 2.405902 18 C 5.559134 4.495629 7.643119 8.762469 9.112326 19 O 6.794178 5.454901 6.222708 7.088671 6.998837 20 C 4.571731 3.740833 3.784277 4.803653 5.451433 21 N 4.637404 3.563408 4.531486 5.596268 6.065379 22 C 7.397516 6.067698 5.608515 6.289882 5.980641 23 H 3.696381 2.952662 2.618256 4.002785 4.798900 24 H 3.870776 3.409858 5.278272 6.522799 7.150252 25 H 3.396938 3.881327 6.256729 7.456286 8.408890 26 H 2.145388 3.390795 6.886145 8.125823 9.260400 27 H 1.083130 2.141259 6.651880 7.949148 9.000167 28 H 2.158097 1.082305 5.714835 7.053335 7.810178 29 H 5.307076 4.954294 1.084514 2.148698 3.386733 30 H 7.764979 7.406209 2.145189 1.083278 2.149710 31 H 9.405807 8.746410 3.382950 2.145571 1.084177 32 H 9.203199 8.247507 3.865820 3.395546 2.151064 33 H 7.244854 6.136989 3.395632 3.873779 3.395783 34 H 6.332040 5.348515 8.073067 9.097477 9.415310 35 H 6.141328 5.054128 8.425135 9.559266 9.833944 36 H 4.802316 3.916985 7.713006 8.903798 9.408656 37 H 7.119708 5.871251 4.689130 5.303870 5.039624 38 H 7.401809 6.052528 5.550858 6.261714 5.891771 39 H 8.464234 7.137559 6.391899 6.906608 6.428145 16 17 18 19 20 16 C 0.000000 17 C 1.383589 0.000000 18 C 8.423081 7.257291 0.000000 19 O 6.017382 4.972439 3.172597 0.000000 20 C 5.256559 4.353055 4.283585 3.985303 0.000000 21 N 5.612646 4.559289 3.227723 2.959819 1.170487 22 C 4.887050 3.975447 4.517102 1.393915 4.204642 23 H 4.577865 3.441672 5.845358 5.154470 2.949382 24 H 6.721124 5.525943 7.043746 6.720322 5.790444 25 H 8.339663 7.292044 8.280330 8.617709 6.751189 26 H 9.328490 8.277396 7.691535 8.804172 6.341129 27 H 8.942939 7.819606 5.570421 7.198734 4.771871 28 H 7.432102 6.183297 3.475069 4.754297 3.241451 29 H 3.866646 3.400391 7.575424 6.605523 3.624259 30 H 3.397525 3.873849 9.502627 8.019572 5.370803 31 H 2.148786 3.385839 10.078266 7.884543 6.383388 32 H 1.083461 2.140639 8.946800 6.280447 6.082531 33 H 2.153746 1.083338 6.872585 4.345084 4.622755 34 H 8.771635 7.709750 1.095008 3.478533 4.518754 35 H 9.037040 7.832716 1.094667 3.443100 5.262130 36 H 8.832671 7.637015 1.095723 4.075765 4.303183 37 H 4.066213 3.228362 4.838900 2.080784 3.486766 38 H 4.675295 3.671550 5.057081 2.069579 4.721818 39 H 5.300427 4.611978 5.144504 2.046107 5.060223 21 22 23 24 25 21 N 0.000000 22 C 3.448631 0.000000 23 H 3.285628 5.052517 0.000000 24 H 5.702571 6.784161 3.170025 0.000000 25 H 6.928693 8.819250 4.332273 2.476046 0.000000 26 H 6.605498 9.272833 4.877740 4.285196 2.476129 27 H 4.880236 7.908889 4.479944 4.953894 4.291486 28 H 2.857932 5.533449 3.349505 4.297960 4.963555 29 H 4.498170 6.195459 2.347552 5.034882 5.618921 30 H 6.290775 7.276160 4.676011 7.175171 7.799395 31 H 7.028623 6.802470 5.862626 8.171300 9.366914 32 H 6.321941 5.014365 5.537719 7.495756 9.255152 33 H 4.551073 3.271584 3.779109 5.468603 7.496730 34 H 3.551142 4.787856 6.523564 8.015226 9.194451 35 H 4.156528 4.826913 6.526941 7.328117 8.680377 36 H 3.406146 5.352056 5.732682 6.797113 7.737219 37 H 2.988798 1.101206 4.478249 6.643988 8.534284 38 H 4.001892 1.100495 4.903651 6.226091 8.427914 39 H 4.342546 1.096343 6.091987 7.838469 9.906417 26 27 28 29 30 26 H 0.000000 27 H 2.473143 0.000000 28 H 4.292376 2.481740 0.000000 29 H 6.013877 5.863029 5.279705 0.000000 30 H 8.326803 8.258998 7.643852 2.476208 0.000000 31 H 10.221864 9.999950 8.862292 4.282517 2.474272 32 H 10.328993 9.905294 8.261668 4.950042 4.290439 33 H 8.565223 8.013507 6.139313 4.285541 4.957014 34 H 8.465296 6.221266 4.285026 8.024480 9.795755 35 H 8.225068 6.212327 4.123143 8.405868 10.353691 36 H 6.901428 4.684581 2.881839 7.492339 9.569759 37 H 8.927536 7.610929 5.385492 5.302025 6.257903 38 H 9.160439 8.041072 5.679167 6.190863 7.305569 39 H 10.358717 8.938416 6.556513 7.055285 7.880539 31 32 33 34 35 31 H 0.000000 32 H 2.474043 0.000000 33 H 4.290829 2.483950 0.000000 34 H 10.323963 9.258813 7.369204 0.000000 35 H 10.808735 9.490031 7.322008 1.761259 0.000000 36 H 10.400748 9.457761 7.353862 1.761940 1.763500 37 H 5.862726 4.313562 2.770845 5.054458 5.357028 38 H 6.740890 4.753579 2.762789 5.509462 5.241529 39 H 7.130135 5.227587 3.893177 5.245300 5.374285 36 37 38 39 36 H 0.000000 37 H 5.548119 0.000000 38 H 5.826563 1.773248 0.000000 39 H 6.078251 1.774643 1.772978 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2787840 0.2146021 0.1466128 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2040.7890539889 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2040.7582368995 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46648000 A.U. after 9 cycles Convg = 0.7368D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13667515D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005203 0.000019130 -0.000037902 2 16 0.000306203 -0.000056553 -0.000545112 3 7 0.000088046 0.000114810 -0.000398889 4 6 0.000045224 0.000155377 -0.000315213 5 6 0.000055868 0.000178432 -0.000243299 6 13 -0.000414135 -0.000567913 0.000011770 7 8 0.000014277 0.000011666 -0.000234785 8 6 0.000317967 0.000027650 -0.000113444 9 6 0.000275709 0.000071761 0.000020488 10 6 -0.000118823 0.000120270 0.000212816 11 6 -0.000455995 0.000106907 0.000300942 12 6 -0.000401202 0.000062262 0.000155022 13 6 0.000185114 0.000218262 -0.000146441 14 6 0.000229042 0.000225117 0.000045358 15 6 0.000133617 0.000193920 0.000126190 16 6 0.000001987 0.000136321 0.000006288 17 6 -0.000034136 0.000131560 -0.000185123 18 6 -0.000135097 -0.000112869 -0.000253278 19 8 -0.000488995 -0.000445237 0.000241741 20 6 0.000765091 0.000179742 0.000861828 21 7 0.000087094 -0.000629138 0.000367082 22 6 -0.000362284 -0.000198863 0.000125968 23 1 0.000004464 0.000022046 -0.000006878 24 1 0.000055080 0.000000813 -0.000013774 25 1 0.000046198 0.000011569 0.000000474 26 1 -0.000013454 0.000013279 0.000025747 27 1 -0.000067442 0.000010372 0.000028665 28 1 -0.000042998 -0.000010120 0.000012616 29 1 0.000020487 0.000021071 -0.000017790 30 1 0.000028609 0.000022967 0.000008945 31 1 0.000018237 0.000016617 0.000020625 32 1 -0.000005063 0.000007413 0.000005342 33 1 -0.000009131 0.000005513 -0.000021148 34 1 -0.000001196 -0.000014548 -0.000017138 35 1 -0.000032606 -0.000006383 -0.000023186 36 1 -0.000003038 -0.000003596 -0.000037897 37 1 -0.000032825 -0.000021738 -0.000003559 38 1 -0.000029220 0.000002432 0.000009576 39 1 -0.000025470 -0.000020322 0.000027373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000861828 RMS 0.000210182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.863913 -1.401590 -0.609180 2 16 0 1.171417 -0.021119 -1.527295 3 7 0 -0.489132 -0.011899 -1.204503 4 6 0 -1.002153 -0.790206 -0.327406 5 6 0 -2.434451 -0.801362 -0.057644 6 13 0 1.243327 2.532792 0.445014 7 8 0 1.741124 1.217734 -0.838505 8 6 0 1.742160 -2.656895 -1.198250 9 6 0 2.279891 -3.758848 -0.549967 10 6 0 2.944090 -3.591768 0.661063 11 6 0 3.065691 -2.329912 1.230714 12 6 0 2.519248 -1.219007 0.599318 13 6 0 -2.926009 -1.683517 0.906407 14 6 0 -4.287956 -1.745729 1.161557 15 6 0 -5.158319 -0.922023 0.458281 16 6 0 -4.670493 -0.028031 -0.492804 17 6 0 -3.313037 0.035273 -0.752840 18 6 0 2.926933 3.226611 1.129830 19 8 0 0.128605 3.597413 -0.318484 20 6 0 -0.262636 0.616554 2.297239 21 7 0 0.324013 1.387474 1.640545 22 6 0 -1.192312 3.397194 -0.716086 23 1 0 -0.398780 -1.498269 0.247394 24 1 0 1.236400 -2.772469 -2.151652 25 1 0 2.190359 -4.742650 -0.994446 26 1 0 3.373886 -4.451894 1.160961 27 1 0 3.582798 -2.205579 2.174261 28 1 0 2.599937 -0.231796 1.035483 29 1 0 -2.236070 -2.306683 1.464810 30 1 0 -4.668768 -2.429845 1.910190 31 1 0 -6.223402 -0.970620 0.654902 32 1 0 -5.353957 0.618295 -1.030413 33 1 0 -2.914661 0.725112 -1.487028 34 1 0 2.759191 3.956016 1.929123 35 1 0 3.503901 3.732046 0.348865 36 1 0 3.563187 2.436345 1.543657 37 1 0 -1.752429 2.762324 -0.011922 38 1 0 -1.249353 2.918069 -1.705150 39 1 0 -1.712292 4.360027 -0.783283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796715 0.000000 3 N 2.796867 1.691656 0.000000 4 C 2.944065 2.599161 1.279942 0.000000 5 C 4.374974 3.971264 2.392239 1.457523 0.000000 6 Al 4.120171 3.227637 3.492531 4.084254 4.989519 7 O 2.632209 1.527664 2.572935 3.437822 4.703395 8 C 1.391984 2.716861 3.460449 3.431349 4.710421 9 C 2.394413 4.019267 4.704841 4.431048 5.586961 10 C 2.752668 4.547616 5.299321 4.939500 6.101771 11 C 2.385637 4.065147 4.892876 4.620151 5.852171 12 C 1.386819 2.788202 3.709613 3.666463 5.014495 13 C 5.031882 5.047313 3.631614 2.453878 1.396145 14 C 6.410884 6.325264 4.799529 3.731827 2.411174 15 C 7.119073 6.694751 5.039294 4.231831 2.774922 16 C 6.678223 5.932801 4.241528 3.750331 2.405678 17 C 5.374572 4.551186 2.860187 2.490501 1.398273 18 C 5.057114 4.548616 5.254194 5.804832 6.810220 19 O 5.299606 3.955055 3.767462 4.530993 5.097697 20 C 4.128243 4.134029 3.564892 3.068326 3.503247 21 N 3.900183 3.568955 3.273186 3.220844 3.909472 22 C 5.690365 4.234399 3.514958 4.209697 4.427677 23 H 2.421331 2.792312 2.079774 1.093530 2.173174 24 H 2.156920 2.822050 3.390471 3.502622 4.663183 25 H 3.379006 4.859529 5.440937 5.124343 6.148189 26 H 3.836375 5.631106 6.342860 5.896856 6.967651 27 H 3.368755 4.928300 5.727904 5.411413 6.569666 28 H 2.148270 2.941579 3.822072 3.891573 5.183087 29 H 4.683000 5.078136 3.929766 2.652224 2.150166 30 H 7.076754 7.192080 5.746054 4.597751 3.393597 31 H 8.196847 7.768325 6.103965 5.315911 3.859082 32 H 7.506998 6.575427 4.908562 4.627774 3.388985 33 H 5.303607 4.153856 2.550726 2.701592 2.145661 34 H 5.995702 5.503222 6.009623 6.462682 7.318046 35 H 5.473721 4.800699 5.689850 6.419707 7.482050 36 H 4.717200 4.603308 5.474264 5.895239 7.001326 37 H 5.547326 4.311936 3.273299 3.644573 3.628650 38 H 5.436270 3.811901 3.068111 3.963659 4.237086 39 H 6.783493 5.297525 4.559308 5.218910 5.261938 6 7 8 9 10 6 Al 0.000000 7 O 1.903838 0.000000 8 C 5.466443 3.891294 0.000000 9 C 6.453618 5.013970 1.386985 0.000000 10 C 6.359992 5.179492 2.403262 1.391284 0.000000 11 C 5.252069 4.315315 2.785412 2.414574 1.389808 12 C 3.965827 2.934369 2.429534 2.798024 2.411285 13 C 5.947563 5.765770 5.212375 5.790460 6.177352 14 C 7.029529 7.009435 6.539206 7.079448 7.480699 15 C 7.274407 7.339110 7.305511 8.024408 8.533328 16 C 6.512341 6.540663 6.966398 7.888606 8.486077 17 C 5.332252 5.191349 5.744666 6.761462 7.369273 18 C 1.945478 3.052224 6.437335 7.213669 6.834495 19 O 1.720161 2.921218 6.518736 7.667868 7.782724 20 C 3.061149 3.769531 5.191640 5.806477 5.538063 21 N 1.893723 2.860542 5.140702 5.925237 5.711132 22 C 2.833316 3.656512 6.745043 7.955673 8.237229 23 H 4.357180 3.624229 2.831241 3.594619 3.965935 24 H 5.906650 4.230936 1.085415 2.151096 3.390991 25 H 7.476695 5.979323 2.143080 1.083256 2.152522 26 H 7.337418 6.229643 3.383848 2.145789 1.083715 27 H 5.560178 4.918088 3.868522 3.395825 2.149240 28 H 3.135600 2.520025 3.406824 3.880230 3.398241 29 H 6.047042 5.791792 4.800089 5.153836 5.397362 30 H 7.856677 7.870633 7.128390 7.490159 7.801665 31 H 8.250454 8.393619 8.350322 9.029503 9.534850 32 H 7.026119 7.122944 7.817283 8.812823 9.457447 33 H 4.928424 4.726479 5.762582 6.925847 7.587800 34 H 2.554601 4.024227 7.385486 8.117558 7.655795 35 H 2.560791 3.292262 6.805576 7.643271 7.351809 36 H 2.568670 3.237223 6.064263 6.664122 6.123756 37 H 3.039084 3.908185 6.556483 7.686013 7.929986 38 H 3.314378 3.547559 6.347151 7.640108 8.097031 39 H 3.685537 4.669383 7.832154 9.050309 9.327329 11 12 13 14 15 11 C 0.000000 12 C 1.389738 0.000000 13 C 6.035186 5.473654 0.000000 14 C 7.377140 6.850662 1.387038 0.000000 15 C 8.379329 7.684603 2.400812 1.389467 0.000000 16 C 8.253346 7.369092 2.782382 2.415312 1.393470 17 C 7.086379 6.116952 2.420150 2.790582 2.405887 18 C 5.559171 4.495683 7.643049 8.762408 9.112268 19 O 6.794092 5.454855 6.222479 7.088420 6.998588 20 C 4.571313 3.740468 3.783952 4.803473 5.451302 21 N 4.637211 3.563278 4.531290 5.596128 6.065269 22 C 7.397321 6.067559 5.608191 6.289531 5.980299 23 H 3.696094 2.952410 2.618301 4.002827 4.798932 24 H 3.870732 3.409806 5.278559 6.523041 7.150408 25 H 3.396888 3.881277 6.256897 7.456438 8.408964 26 H 2.145380 3.390782 6.886028 8.125709 9.260252 27 H 1.083115 2.141240 6.651659 7.948950 8.999957 28 H 2.158040 1.082283 5.714913 7.053436 7.810256 29 H 5.306978 4.954308 1.084511 2.148690 3.386727 30 H 7.764891 7.406219 2.145179 1.083275 2.149704 31 H 9.405663 8.746354 3.382939 2.145563 1.084169 32 H 9.202994 8.247367 3.865817 3.395541 2.151061 33 H 7.244578 6.136759 3.395608 3.873757 3.395774 34 H 6.332030 5.348534 8.072904 9.097326 9.415179 35 H 6.141419 5.054226 8.425136 9.559264 9.833941 36 H 4.802358 3.917038 7.712912 8.903718 9.408578 37 H 7.119642 5.871272 4.688936 5.303630 5.039404 38 H 7.401367 6.052135 5.550315 6.261161 5.891244 39 H 8.464077 7.137446 6.391602 6.906279 6.427801 16 17 18 19 20 16 C 0.000000 17 C 1.383586 0.000000 18 C 8.422975 7.257156 0.000000 19 O 6.017107 4.972164 3.172656 0.000000 20 C 5.256332 4.352679 4.283526 3.985047 0.000000 21 N 5.612479 4.559043 3.227761 2.959697 1.170352 22 C 4.886692 3.975090 4.517154 1.393914 4.204329 23 H 4.577884 3.441673 5.844959 5.154059 2.948368 24 H 6.721242 5.526072 7.043790 6.720351 5.790096 25 H 8.339698 7.292071 8.280350 8.617680 6.750811 26 H 9.328319 8.277212 7.691565 8.804087 6.340709 27 H 8.942693 7.819327 5.570429 7.198607 4.771470 28 H 7.432115 6.183259 3.475112 4.754319 3.241304 29 H 3.866642 3.400380 7.575365 6.605315 3.623906 30 H 3.397513 3.873827 9.502585 8.019328 5.370693 31 H 2.148774 3.385820 10.078240 7.884313 6.383347 32 H 1.083459 2.140634 8.946681 6.280165 6.082336 33 H 2.153752 1.083335 6.872384 4.344776 4.622304 34 H 8.771463 7.709546 1.095006 3.478551 4.518734 35 H 9.036996 7.832658 1.094653 3.443270 5.262058 36 H 8.832542 7.636851 1.095715 4.075782 4.303074 37 H 4.066008 3.228198 4.838966 2.080779 3.486551 38 H 4.674771 3.670995 5.057043 2.069570 4.721197 39 H 5.300036 4.611595 5.144613 2.046099 5.060109 21 22 23 24 25 21 N 0.000000 22 C 3.448467 0.000000 23 H 3.284937 5.052082 0.000000 24 H 5.702484 6.784116 3.170618 0.000000 25 H 6.928553 8.819127 4.332646 2.476040 0.000000 26 H 6.605296 9.272628 4.877654 4.285174 2.476096 27 H 4.880016 7.908656 4.479516 4.953834 4.291424 28 H 2.857964 5.533417 3.349230 4.297916 4.963484 29 H 4.497967 6.195155 2.347610 5.035256 5.619177 30 H 6.290667 7.275813 4.676058 7.175441 7.799590 31 H 7.028566 6.802152 5.862653 8.171416 9.366960 32 H 6.321787 5.014017 5.537726 7.495816 9.255146 33 H 4.550763 3.271217 3.779061 5.468648 7.496686 34 H 3.551165 4.787879 6.523052 8.015243 9.194433 35 H 4.156578 4.827076 6.526669 7.328224 8.680458 36 H 3.406136 5.352049 5.732248 6.797131 7.737221 37 H 2.988724 1.101198 4.477975 6.644206 8.534376 38 H 4.001485 1.100483 4.903055 6.225798 8.427535 39 H 4.342528 1.096331 6.091571 7.838349 9.906261 26 27 28 29 30 26 H 0.000000 27 H 2.473126 0.000000 28 H 4.292315 2.481663 0.000000 29 H 6.013806 5.862829 5.279815 0.000000 30 H 8.326722 8.258835 7.643991 2.476196 0.000000 31 H 10.221707 9.999756 8.862393 4.282503 2.474263 32 H 10.328803 9.905038 8.261659 4.950035 4.290430 33 H 8.564990 8.013174 6.139180 4.285512 4.956988 34 H 8.465274 6.221228 4.285057 8.024314 9.795619 35 H 8.225161 6.212382 4.123183 8.405882 10.353703 36 H 6.901458 4.684603 2.881851 7.492257 9.569703 37 H 8.927469 7.610789 5.385620 5.301837 6.257649 38 H 9.159983 8.040603 5.678887 6.190339 7.305017 39 H 10.358534 8.938245 6.556528 7.055018 7.880222 31 32 33 34 35 31 H 0.000000 32 H 2.474039 0.000000 33 H 4.290819 2.483963 0.000000 34 H 10.323873 9.258639 7.368950 0.000000 35 H 10.808753 9.489969 7.321892 1.761241 0.000000 36 H 10.400702 9.457621 7.353631 1.761928 1.763486 37 H 5.862518 4.313373 2.770732 5.054431 5.357195 38 H 6.740394 4.753105 2.762226 5.509420 5.241657 39 H 7.129816 5.227174 3.892757 5.245430 5.374457 36 37 38 39 36 H 0.000000 37 H 5.548140 0.000000 38 H 5.826435 1.773235 0.000000 39 H 6.078312 1.774616 1.772962 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2787953 0.2146074 0.1466167 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2040.8169994601 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2040.7861805619 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46648024 A.U. after 6 cycles Convg = 0.7888D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13669670D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008843 0.000021605 -0.000041852 2 16 0.000311506 -0.000053842 -0.000542724 3 7 0.000083169 0.000104223 -0.000406753 4 6 0.000042757 0.000169865 -0.000299031 5 6 0.000062443 0.000179388 -0.000243317 6 13 -0.000419880 -0.000571246 0.000011512 7 8 0.000015094 0.000011074 -0.000237142 8 6 0.000315802 0.000023052 -0.000112362 9 6 0.000269661 0.000071476 0.000012223 10 6 -0.000116417 0.000114135 0.000217569 11 6 -0.000451970 0.000109616 0.000299494 12 6 -0.000386622 0.000059991 0.000162395 13 6 0.000189454 0.000216972 -0.000145842 14 6 0.000225927 0.000222235 0.000044311 15 6 0.000134515 0.000193439 0.000128394 16 6 0.000002736 0.000137229 0.000002766 17 6 -0.000033064 0.000129121 -0.000191383 18 6 -0.000143411 -0.000114727 -0.000250176 19 8 -0.000485473 -0.000441673 0.000239045 20 6 0.000621567 -0.000007036 0.001030355 21 7 0.000235527 -0.000438859 0.000210945 22 6 -0.000358676 -0.000197793 0.000129854 23 1 0.000002483 0.000016006 -0.000022259 24 1 0.000050685 -0.000001053 -0.000021554 25 1 0.000044326 0.000006390 -0.000003937 26 1 -0.000012844 0.000012651 0.000026233 27 1 -0.000062723 0.000012486 0.000038045 28 1 -0.000051474 0.000004194 0.000019406 29 1 0.000022049 0.000020178 -0.000017433 30 1 0.000027542 0.000021306 0.000010646 31 1 0.000013223 0.000017642 0.000023378 32 1 -0.000006376 0.000008738 0.000005228 33 1 -0.000011282 0.000007486 -0.000023572 34 1 -0.000001803 -0.000013414 -0.000015384 35 1 -0.000029439 -0.000003632 -0.000030158 36 1 0.000000860 -0.000007164 -0.000035833 37 1 -0.000033236 -0.000026327 0.000000013 38 1 -0.000030513 -0.000000277 0.000002573 39 1 -0.000027280 -0.000013457 0.000026325 ------------------------------------------------------------------- Cartesian Forces: Max 0.001030355 RMS 0.000206601 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000021 Magnitude of corrector gradient = 0.0022333966 Magnitude of analytic gradient = 0.0022347288 Magnitude of difference = 0.0000141545 Angle between gradients (degrees)= 0.3614 Pt 82 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.863952 -1.401578 -0.609220 2 16 0 1.171421 -0.021112 -1.527315 3 7 0 -0.489118 -0.011957 -1.204504 4 6 0 -1.002101 -0.790166 -0.327293 5 6 0 -2.434406 -0.801321 -0.057555 6 13 0 1.243335 2.532804 0.444994 7 8 0 1.741129 1.217749 -0.838526 8 6 0 1.742235 -2.656885 -1.198291 9 6 0 2.279921 -3.758837 -0.549968 10 6 0 2.944018 -3.591763 0.661117 11 6 0 3.065597 -2.329905 1.230760 12 6 0 2.519229 -1.218998 0.599306 13 6 0 -2.926009 -1.683440 0.906505 14 6 0 -4.287972 -1.745647 1.161577 15 6 0 -5.158301 -0.921970 0.458224 16 6 0 -4.670423 -0.027985 -0.492840 17 6 0 -3.312954 0.035310 -0.752800 18 6 0 2.926908 3.226657 1.129869 19 8 0 0.128497 3.597365 -0.318412 20 6 0 -0.262616 0.616343 2.296953 21 7 0 0.324025 1.387413 1.640437 22 6 0 -1.192407 3.397033 -0.716001 23 1 0 -0.398707 -1.498127 0.247608 24 1 0 1.236513 -2.772466 -2.151712 25 1 0 2.190409 -4.742640 -0.994449 26 1 0 3.373762 -4.451894 1.161051 27 1 0 3.582660 -2.205567 2.174330 28 1 0 2.599947 -0.231779 1.035450 29 1 0 -2.236104 -2.306586 1.464971 30 1 0 -4.668829 -2.429749 1.910201 31 1 0 -6.223398 -0.970587 0.654766 32 1 0 -5.353855 0.618331 -1.030501 33 1 0 -2.914533 0.725135 -1.486975 34 1 0 2.759107 3.956027 1.929182 35 1 0 3.503915 3.732135 0.348962 36 1 0 3.563153 2.436390 1.543708 37 1 0 -1.752509 2.762274 -0.011728 38 1 0 -1.249419 2.917731 -1.704981 39 1 0 -1.712408 4.359841 -0.783381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796715 0.000000 3 N 2.796846 1.691651 0.000000 4 C 2.944073 2.599173 1.279946 0.000000 5 C 4.374988 3.971261 2.392223 1.457525 0.000000 6 Al 4.120181 3.227641 3.492570 4.084182 4.989461 7 O 2.632213 1.527670 2.572959 3.437790 4.703366 8 C 1.391983 2.716870 3.460436 3.431422 4.710491 9 C 2.394413 4.019275 4.704796 4.431057 5.586972 10 C 2.752673 4.547624 5.299243 4.939409 6.101680 11 C 2.385638 4.065145 4.892790 4.620011 5.852039 12 C 1.386816 2.788196 3.709559 3.666368 5.014421 13 C 5.031957 5.047351 3.631618 2.453898 1.396145 14 C 6.410949 6.325278 4.799512 3.731840 2.411171 15 C 7.119093 6.694721 5.039251 4.231832 2.774921 16 C 6.678200 5.932734 4.241466 3.750321 2.405679 17 C 5.374534 4.551119 2.860126 2.490483 1.398272 18 C 5.057159 4.548666 5.254250 5.804765 6.810158 19 O 5.299604 3.955062 3.767467 4.530867 5.097543 20 C 4.127970 4.133744 3.564585 3.067862 3.502877 21 N 3.900103 3.568849 3.273092 3.220626 3.909306 22 C 5.690290 4.234340 3.514892 4.209507 4.427447 23 H 2.421383 2.792352 2.079785 1.093529 2.173185 24 H 2.156918 2.822066 3.390489 3.502772 4.663320 25 H 3.379004 4.859537 5.440896 5.124380 6.148226 26 H 3.836380 5.631114 6.342770 5.896745 6.967532 27 H 3.368754 4.928295 5.727811 5.411239 6.569497 28 H 2.148268 2.941570 3.822046 3.891480 5.183025 29 H 4.683135 5.078227 3.929806 2.652263 2.150170 30 H 7.076852 7.192119 5.746050 4.597772 3.393596 31 H 8.196867 7.768290 6.103919 5.315913 3.859082 32 H 7.506947 6.575329 4.908484 4.627756 3.388985 33 H 5.303515 4.153737 2.550634 2.701554 2.145654 34 H 5.995725 5.503250 6.009647 6.462563 7.317927 35 H 5.473811 4.800813 5.689973 6.419713 7.482054 36 H 4.717244 4.603356 5.474302 5.895156 7.001252 37 H 5.547383 4.312032 3.273413 3.644520 3.628539 38 H 5.436009 3.811671 3.067834 3.963293 4.236691 39 H 6.783409 5.297421 4.559211 5.218729 5.261720 6 7 8 9 10 6 Al 0.000000 7 O 1.903836 0.000000 8 C 5.466458 3.891301 0.000000 9 C 6.453620 5.013978 1.386985 0.000000 10 C 6.359981 5.179506 2.403264 1.391282 0.000000 11 C 5.252047 4.315323 2.785407 2.414566 1.389806 12 C 3.965820 2.934372 2.429526 2.798015 2.411283 13 C 5.947532 5.765779 5.212510 5.790535 6.177307 14 C 7.029509 7.009436 6.539322 7.079516 7.480661 15 C 7.274378 7.339080 7.305570 8.024426 8.533260 16 C 6.512273 6.540592 6.966416 7.888587 8.485979 17 C 5.332163 5.191269 5.744677 6.761431 7.369160 18 C 1.945482 3.052271 6.437379 7.213707 6.834535 19 O 1.720158 2.921244 6.518740 7.667852 7.782686 20 C 3.061121 3.769338 5.191356 5.806174 5.537745 21 N 1.893709 2.860460 5.140627 5.925142 5.711009 22 C 2.833309 3.656490 6.744972 7.955571 8.237095 23 H 4.357025 3.624165 2.831426 3.594716 3.965868 24 H 5.906675 4.230947 1.085414 2.151095 3.390992 25 H 7.476699 5.979331 2.143078 1.083256 2.152520 26 H 7.337402 6.229660 3.383849 2.145787 1.083715 27 H 5.560144 4.918092 3.868517 3.395817 2.149236 28 H 3.135595 2.520017 3.406818 3.880220 3.398235 29 H 6.047027 5.791840 4.800297 5.153979 5.397362 30 H 7.856682 7.870661 7.128538 7.490263 7.801662 31 H 8.250445 8.393594 8.350372 9.029516 9.534784 32 H 7.026038 7.122848 7.817269 8.812778 9.457334 33 H 4.928289 4.726345 5.762541 6.925774 7.587656 34 H 2.554593 4.024258 7.385508 8.117570 7.655803 35 H 2.560828 3.292366 6.805666 7.643357 7.351899 36 H 2.568662 3.237267 6.064302 6.664159 6.123801 37 H 3.039134 3.908281 6.556559 7.686033 7.929936 38 H 3.314270 3.547402 6.346895 7.639821 8.096718 39 H 3.685566 4.669337 7.832060 9.050200 9.327213 11 12 13 14 15 11 C 0.000000 12 C 1.389736 0.000000 13 C 6.035098 5.473636 0.000000 14 C 7.377068 6.850657 1.387038 0.000000 15 C 8.379236 7.684568 2.400816 1.389467 0.000000 16 C 8.253220 7.369015 2.782387 2.415311 1.393469 17 C 7.086231 6.116849 2.420149 2.790575 2.405882 18 C 5.559208 4.495724 7.643008 8.762380 9.112234 19 O 6.794043 5.454828 6.222325 7.088254 6.998413 20 C 4.571012 3.740206 3.783651 4.803287 5.451152 21 N 4.637080 3.563180 4.531172 5.596061 6.065211 22 C 7.397182 6.067455 5.607950 6.289275 5.980042 23 H 3.695923 2.952279 2.618348 4.002873 4.798963 24 H 3.870726 3.409798 5.278755 6.523203 7.150506 25 H 3.396881 3.881267 6.257001 7.456530 8.409001 26 H 2.145382 3.390782 6.885946 8.125636 9.260153 27 H 1.083115 2.141239 6.651524 7.948839 8.999835 28 H 2.158033 1.082283 5.714905 7.053449 7.810247 29 H 5.306923 4.954333 1.084511 2.148689 3.386729 30 H 7.764854 7.406250 2.145182 1.083275 2.149702 31 H 9.405580 8.746331 3.382943 2.145564 1.084170 32 H 9.202857 8.247273 3.865822 3.395541 2.151063 33 H 7.244398 6.136610 3.395602 3.873749 3.395769 34 H 6.332035 5.348550 8.072794 9.097232 9.415090 35 H 6.141500 5.054304 8.425155 9.559286 9.833952 36 H 4.802403 3.917082 7.712863 8.903686 9.408540 37 H 7.119566 5.871255 4.688777 5.303449 5.039239 38 H 7.401056 6.051857 5.549918 6.260755 5.890850 39 H 8.463971 7.137368 6.391384 6.906039 6.427542 16 17 18 19 20 16 C 0.000000 17 C 1.383585 0.000000 18 C 8.422904 7.257066 0.000000 19 O 6.016911 4.971973 3.172703 0.000000 20 C 5.256126 4.352374 4.283560 3.984921 0.000000 21 N 5.612374 4.558880 3.227769 2.959596 1.170346 22 C 4.886424 3.974828 4.517191 1.393914 4.204121 23 H 4.577897 3.441669 5.844799 5.153868 2.947765 24 H 6.721304 5.526139 7.043839 6.720374 5.789821 25 H 8.339700 7.292064 8.280389 8.617667 6.750508 26 H 9.328196 8.277077 7.691605 8.804040 6.340390 27 H 8.942540 7.819150 5.570455 7.198543 4.771201 28 H 7.432058 6.183169 3.475140 4.754298 3.241137 29 H 3.866647 3.400381 7.575338 6.605181 3.623584 30 H 3.397511 3.873821 9.502582 8.019174 5.370565 31 H 2.148774 3.385816 10.078227 7.884150 6.383263 32 H 1.083459 2.140633 8.946597 6.279960 6.082160 33 H 2.153751 1.083333 6.872256 4.344568 4.621970 34 H 8.771343 7.709409 1.095007 3.478567 4.518800 35 H 9.036976 7.832631 1.094652 3.443399 5.262090 36 H 8.832466 7.636753 1.095715 4.075809 4.303076 37 H 4.065862 3.228082 4.838991 2.080773 3.486375 38 H 4.674376 3.670582 5.057026 2.069572 4.720767 39 H 5.299744 4.611318 5.144695 2.046094 5.060053 21 22 23 24 25 21 N 0.000000 22 C 3.448324 0.000000 23 H 3.284610 5.051841 0.000000 24 H 5.702423 6.784072 3.170902 0.000000 25 H 6.928461 8.819027 4.332792 2.476037 0.000000 26 H 6.605166 9.272480 4.877565 4.285173 2.476094 27 H 4.879882 7.908502 4.479286 4.953828 4.291417 28 H 2.857904 5.533336 3.349068 4.297911 4.963474 29 H 4.497852 6.194934 2.347681 5.035524 5.619352 30 H 6.290635 7.275564 4.676118 7.175630 7.799719 31 H 7.028546 6.801909 5.862687 8.171497 9.366987 32 H 6.321687 5.013756 5.537730 7.495837 9.255119 33 H 4.550558 3.270956 3.779028 5.468662 7.496637 34 H 3.551165 4.787894 6.522828 8.015273 9.194446 35 H 4.156601 4.827202 6.526590 7.328323 8.680545 36 H 3.406121 5.352053 5.732071 6.797173 7.737257 37 H 2.988626 1.101197 4.477841 6.644331 8.534406 38 H 4.001178 1.100483 4.902664 6.225574 8.427250 39 H 4.342498 1.096331 6.091350 7.838257 9.906144 26 27 28 29 30 26 H 0.000000 27 H 2.473127 0.000000 28 H 4.292311 2.481654 0.000000 29 H 6.013760 5.862713 5.279838 0.000000 30 H 8.326679 8.258759 7.644041 2.476197 0.000000 31 H 10.221610 9.999651 8.862402 4.282504 2.474258 32 H 10.328668 9.904880 8.261587 4.950040 4.290429 33 H 8.564831 8.012969 6.139039 4.285508 4.956980 34 H 8.465280 6.221220 4.285069 8.024210 9.795547 35 H 8.225251 6.212445 4.123232 8.405917 10.353745 36 H 6.901504 4.684638 2.881878 7.492223 9.569700 37 H 8.927390 7.610672 5.385612 5.301683 6.257462 38 H 9.159657 8.040287 5.678644 6.189962 7.304618 39 H 10.358409 8.938142 6.556488 7.054828 7.879996 31 32 33 34 35 31 H 0.000000 32 H 2.474043 0.000000 33 H 4.290817 2.483963 0.000000 34 H 10.323810 9.258515 7.368784 0.000000 35 H 10.808780 9.489931 7.321830 1.761239 0.000000 36 H 10.400687 9.457533 7.353492 1.761924 1.763486 37 H 5.862364 4.313245 2.770666 5.054390 5.357306 38 H 6.740021 4.752742 2.761812 5.509400 5.241767 39 H 7.129569 5.226864 3.892459 5.245524 5.374593 36 37 38 39 36 H 0.000000 37 H 5.548139 0.000000 38 H 5.826365 1.773239 0.000000 39 H 6.078368 1.774620 1.772961 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2788030 0.2146111 0.1466193 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2040.8337171037 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2040.8028969030 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46648027 A.U. after 5 cycles Convg = 0.7558D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13670658D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008557 0.000021977 -0.000040697 2 16 0.000313336 -0.000055010 -0.000543284 3 7 0.000083374 0.000105310 -0.000407742 4 6 0.000041834 0.000167722 -0.000302615 5 6 0.000062687 0.000181082 -0.000242729 6 13 -0.000420968 -0.000571441 0.000009641 7 8 0.000015027 0.000011214 -0.000238666 8 6 0.000313248 0.000022793 -0.000112377 9 6 0.000266902 0.000070414 0.000011345 10 6 -0.000115317 0.000113700 0.000216443 11 6 -0.000447843 0.000109920 0.000299403 12 6 -0.000384549 0.000061322 0.000164642 13 6 0.000189071 0.000216434 -0.000145622 14 6 0.000225508 0.000220893 0.000043567 15 6 0.000134110 0.000193789 0.000129042 16 6 0.000001966 0.000136264 0.000002348 17 6 -0.000033672 0.000128516 -0.000192776 18 6 -0.000144472 -0.000114954 -0.000249212 19 8 -0.000482827 -0.000438968 0.000236180 20 6 0.000617988 -0.000009915 0.001040573 21 7 0.000239621 -0.000436246 0.000213662 22 6 -0.000357506 -0.000196549 0.000129403 23 1 0.000002411 0.000015328 -0.000023758 24 1 0.000051008 -0.000001124 -0.000022232 25 1 0.000044614 0.000006264 -0.000004181 26 1 -0.000012922 0.000012909 0.000026517 27 1 -0.000063435 0.000012708 0.000038865 28 1 -0.000053487 0.000004127 0.000020184 29 1 0.000022700 0.000020425 -0.000018015 30 1 0.000028196 0.000021556 0.000010653 31 1 0.000013775 0.000018204 0.000024194 32 1 -0.000006578 0.000008825 0.000005378 33 1 -0.000011651 0.000007702 -0.000024507 34 1 -0.000001992 -0.000013532 -0.000015889 35 1 -0.000030060 -0.000003934 -0.000030992 36 1 0.000000884 -0.000007250 -0.000036289 37 1 -0.000033596 -0.000026867 0.000000117 38 1 -0.000031197 -0.000000113 0.000002596 39 1 -0.000027627 -0.000013497 0.000026829 ------------------------------------------------------------------- Cartesian Forces: Max 0.001040573 RMS 0.000206761 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000085 Magnitude of corrector gradient = 0.0022297760 Magnitude of analytic gradient = 0.0022364585 Magnitude of difference = 0.0000143107 Angle between gradients (degrees)= 0.3247 Pt 82 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.863931 -1.401586 -0.609197 2 16 0 1.171416 -0.021118 -1.527300 3 7 0 -0.489123 -0.011913 -1.204481 4 6 0 -1.002138 -0.790211 -0.327372 5 6 0 -2.434435 -0.801347 -0.057602 6 13 0 1.243332 2.532800 0.445004 7 8 0 1.741128 1.217740 -0.838515 8 6 0 1.742187 -2.656893 -1.198265 9 6 0 2.279898 -3.758846 -0.549966 10 6 0 2.944063 -3.591769 0.661081 11 6 0 3.065662 -2.329912 1.230725 12 6 0 2.519249 -1.219005 0.599308 13 6 0 -2.926013 -1.683488 0.906452 14 6 0 -4.287968 -1.745698 1.161565 15 6 0 -5.158315 -0.922007 0.458252 16 6 0 -4.670465 -0.028015 -0.492821 17 6 0 -3.313003 0.035288 -0.752817 18 6 0 2.926921 3.226629 1.129856 19 8 0 0.128569 3.597401 -0.318459 20 6 0 -0.262628 0.616488 2.297137 21 7 0 0.324009 1.387454 1.640484 22 6 0 -1.192344 3.397131 -0.716054 23 1 0 -0.398768 -1.498299 0.247399 24 1 0 1.236445 -2.772468 -2.151675 25 1 0 2.190375 -4.742648 -0.994445 26 1 0 3.373835 -4.451897 1.160995 27 1 0 3.582746 -2.205577 2.174283 28 1 0 2.599949 -0.231791 1.035466 29 1 0 -2.236088 -2.306647 1.464879 30 1 0 -4.668798 -2.429807 1.910196 31 1 0 -6.223404 -0.970612 0.654838 32 1 0 -5.353915 0.618305 -1.030453 33 1 0 -2.914608 0.725119 -1.487003 34 1 0 2.759153 3.956020 1.929155 35 1 0 3.503905 3.732081 0.348912 36 1 0 3.563170 2.436362 1.543686 37 1 0 -1.752453 2.762307 -0.011843 38 1 0 -1.249377 2.917932 -1.705084 39 1 0 -1.712335 4.359954 -0.783327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796714 0.000000 3 N 2.796859 1.691653 0.000000 4 C 2.944071 2.599167 1.279943 0.000000 5 C 4.374985 3.971263 2.392232 1.457523 0.000000 6 Al 4.120180 3.227639 3.492531 4.084251 4.989501 7 O 2.632211 1.527666 2.572935 3.437825 4.703388 8 C 1.391983 2.716865 3.460448 3.431366 4.710449 9 C 2.394413 4.019270 4.704825 4.431038 5.586963 10 C 2.752670 4.547619 5.299288 4.939459 6.101736 11 C 2.385636 4.065144 4.892836 4.620101 5.852124 12 C 1.386817 2.788198 3.709587 3.666438 5.014474 13 C 5.031921 5.047331 3.631615 2.453887 1.396145 14 C 6.410919 6.325271 4.799522 3.731832 2.411172 15 C 7.119086 6.694738 5.039276 4.231830 2.774921 16 C 6.678216 5.932771 4.241501 3.750325 2.405678 17 C 5.374559 4.551156 2.860161 2.490492 1.398273 18 C 5.057136 4.548640 5.254202 5.804827 6.810197 19 O 5.299612 3.955061 3.767456 4.530973 5.097649 20 C 4.128154 4.133926 3.564761 3.068180 3.503112 21 N 3.900150 3.568897 3.273108 3.220768 3.909393 22 C 5.690336 4.234372 3.514920 4.209642 4.427592 23 H 2.421346 2.792329 2.079775 1.093528 2.173179 24 H 2.156918 2.822057 3.390491 3.502667 4.663241 25 H 3.379006 4.859533 5.440926 5.124342 6.148202 26 H 3.836377 5.631108 6.342821 5.896805 6.967602 27 H 3.368752 4.928295 5.727856 5.411349 6.569599 28 H 2.148268 2.941574 3.822051 3.891553 5.183069 29 H 4.683063 5.078175 3.929780 2.652239 2.150166 30 H 7.076802 7.192097 5.746051 4.597758 3.393595 31 H 8.196860 7.768310 6.103945 5.315911 3.859082 32 H 7.506978 6.575383 4.908529 4.627765 3.388985 33 H 5.303570 4.153804 2.550688 2.701576 2.145659 34 H 5.995715 5.503236 6.009614 6.462657 7.317998 35 H 5.473757 4.800747 5.689885 6.419728 7.482052 36 H 4.717220 4.603330 5.474263 5.895224 7.001296 37 H 5.547348 4.311969 3.273329 3.644573 3.628612 38 H 5.436165 3.811805 3.067993 3.963527 4.236933 39 H 6.783461 5.297481 4.559258 5.218858 5.261856 6 7 8 9 10 6 Al 0.000000 7 O 1.903840 0.000000 8 C 5.466453 3.891298 0.000000 9 C 6.453623 5.013975 1.386985 0.000000 10 C 6.359994 5.179499 2.403261 1.391282 0.000000 11 C 5.252067 4.315319 2.785408 2.414568 1.389807 12 C 3.965832 2.934371 2.429530 2.798019 2.411283 13 C 5.947559 5.765781 5.212431 5.790490 6.177340 14 C 7.029530 7.009442 6.539254 7.079476 7.480690 15 C 7.274404 7.339103 7.305532 8.024411 8.533305 16 C 6.512318 6.540637 6.966401 7.888594 8.486039 17 C 5.332216 5.191317 5.744667 6.761446 7.369228 18 C 1.945479 3.052249 6.437357 7.213689 6.834515 19 O 1.720160 2.921231 6.518743 7.667867 7.782716 20 C 3.061138 3.769464 5.191545 5.806375 5.537957 21 N 1.893712 2.860501 5.140667 5.925199 5.711092 22 C 2.833309 3.656501 6.745013 7.955631 8.237177 23 H 4.357213 3.624256 2.831249 3.594596 3.965887 24 H 5.906663 4.230940 1.085414 2.151095 3.390990 25 H 7.476701 5.979328 2.143080 1.083255 2.152519 26 H 7.337416 6.229651 3.383847 2.145788 1.083715 27 H 5.560169 4.918090 3.868517 3.395820 2.149238 28 H 3.135605 2.520023 3.406820 3.880225 3.398239 29 H 6.047045 5.791819 4.800174 5.153893 5.397368 30 H 7.856688 7.870651 7.128451 7.490202 7.801672 31 H 8.250460 8.393614 8.350340 9.029505 9.534828 32 H 7.026090 7.122906 7.817272 8.812799 9.457401 33 H 4.928370 4.726424 5.762561 6.925813 7.587741 34 H 2.554597 4.024245 7.385499 8.117567 7.655803 35 H 2.560800 3.292306 6.805615 7.643309 7.351846 36 H 2.568667 3.237246 6.064282 6.664141 6.123777 37 H 3.039097 3.908220 6.556510 7.686018 7.929966 38 H 3.314333 3.547494 6.347046 7.639990 8.096905 39 H 3.685547 4.669364 7.832115 9.050265 9.327285 11 12 13 14 15 11 C 0.000000 12 C 1.389737 0.000000 13 C 6.035163 5.473661 0.000000 14 C 7.377125 6.850675 1.387038 0.000000 15 C 8.379302 7.684602 2.400814 1.389467 0.000000 16 C 8.253302 7.369070 2.782384 2.415311 1.393470 17 C 7.086323 6.116916 2.420150 2.790579 2.405885 18 C 5.559188 4.495703 7.643036 8.762401 9.112259 19 O 6.794080 5.454853 6.222432 7.088369 6.998533 20 C 4.571217 3.740388 3.783849 4.803416 5.451258 21 N 4.637173 3.563251 4.531239 5.596100 6.065242 22 C 7.397269 6.067521 5.608103 6.289438 5.980207 23 H 3.696050 2.952401 2.618323 4.002847 4.798944 24 H 3.870727 3.409801 5.278643 6.523109 7.150446 25 H 3.396882 3.881271 6.256940 7.456475 8.408976 26 H 2.145379 3.390781 6.885998 8.125684 9.260213 27 H 1.083115 2.141237 6.651610 7.948914 8.999915 28 H 2.158037 1.082283 5.714921 7.053454 7.810264 29 H 5.306969 4.954332 1.084512 2.148692 3.386730 30 H 7.764891 7.406247 2.145179 1.083275 2.149704 31 H 9.405642 8.746358 3.382941 2.145563 1.084170 32 H 9.202945 8.247336 3.865819 3.395541 2.151062 33 H 7.244508 6.136703 3.395606 3.873753 3.395771 34 H 6.332037 5.348545 8.072861 9.097291 9.415147 35 H 6.141450 5.054255 8.425146 9.559276 9.833948 36 H 4.802377 3.917056 7.712893 8.903708 9.408565 37 H 7.119614 5.871268 4.688880 5.303568 5.039350 38 H 7.401243 6.052026 5.550161 6.261003 5.891091 39 H 8.464040 7.137421 6.391522 6.906191 6.427706 16 17 18 19 20 16 C 0.000000 17 C 1.383585 0.000000 18 C 8.422948 7.257118 0.000000 19 O 6.017040 4.972095 3.172675 0.000000 20 C 5.256260 4.352562 4.283527 3.985000 0.000000 21 N 5.612424 4.558958 3.227764 2.959649 1.170352 22 C 4.886593 3.974988 4.517167 1.393915 4.204244 23 H 4.577887 3.441669 5.844988 5.154070 2.948268 24 H 6.721265 5.526099 7.043815 6.720365 5.790007 25 H 8.339695 7.292066 8.280370 8.617681 6.750710 26 H 9.328268 8.277156 7.691584 8.804075 6.340600 27 H 8.942634 7.819255 5.570439 7.198587 4.771378 28 H 7.432099 6.183226 3.475125 4.754319 3.241256 29 H 3.866645 3.400380 7.575357 6.605276 3.623798 30 H 3.397513 3.873824 9.502586 8.019281 5.370658 31 H 2.148774 3.385819 10.078240 7.884264 6.383329 32 H 1.083459 2.140634 8.946649 6.280093 6.082274 33 H 2.153750 1.083334 6.872333 4.344700 4.622176 34 H 8.771415 7.709486 1.095005 3.478556 4.518744 35 H 9.036988 7.832644 1.094653 3.443315 5.262059 36 H 8.832511 7.636808 1.095715 4.075792 4.303064 37 H 4.065960 3.228155 4.838968 2.080778 3.486475 38 H 4.674615 3.670830 5.057039 2.069575 4.721026 39 H 5.299924 4.611485 5.144647 2.046098 5.060083 21 22 23 24 25 21 N 0.000000 22 C 3.448391 0.000000 23 H 3.284914 5.052053 0.000000 24 H 5.702452 6.784097 3.170644 0.000000 25 H 6.928515 8.819087 4.332625 2.476040 0.000000 26 H 6.605253 9.272569 4.877595 4.285172 2.476093 27 H 4.879977 7.908594 4.479462 4.953828 4.291418 28 H 2.857955 5.533388 3.349238 4.297912 4.963479 29 H 4.497923 6.195075 2.347643 5.035368 5.619248 30 H 6.290655 7.275722 4.676083 7.175521 7.799643 31 H 7.028556 6.802066 5.862666 8.171447 9.366967 32 H 6.321733 5.013920 5.537725 7.495820 9.255130 33 H 4.550659 3.271117 3.779046 5.468651 7.496662 34 H 3.551167 4.787882 6.523064 8.015259 9.194443 35 H 4.156582 4.827121 6.526717 7.328265 8.680495 36 H 3.406133 5.352048 5.732265 6.797151 7.737239 37 H 2.988662 1.101198 4.477994 6.644255 8.534386 38 H 4.001341 1.100484 4.902940 6.225705 8.427419 39 H 4.342501 1.096332 6.091550 7.838311 9.906214 26 27 28 29 30 26 H 0.000000 27 H 2.473126 0.000000 28 H 4.292313 2.481658 0.000000 29 H 6.013790 5.862789 5.279836 0.000000 30 H 8.326710 8.258813 7.644024 2.476198 0.000000 31 H 10.221670 9.999722 8.862409 4.282505 2.474262 32 H 10.328747 9.904976 8.261636 4.950038 4.290430 33 H 8.564923 8.013090 6.139126 4.285510 4.956985 34 H 8.465280 6.221227 4.285066 8.024274 9.795590 35 H 8.225198 6.212405 4.123199 8.405898 10.353721 36 H 6.901479 4.684616 2.881861 7.492244 9.569703 37 H 8.927436 7.610740 5.385618 5.301783 6.257583 38 H 9.159851 8.040475 5.678792 6.190193 7.304861 39 H 10.358486 8.938206 6.556518 7.054949 7.880138 31 32 33 34 35 31 H 0.000000 32 H 2.474041 0.000000 33 H 4.290818 2.483961 0.000000 34 H 10.323852 9.258590 7.368881 0.000000 35 H 10.808768 9.489953 7.321865 1.761241 0.000000 36 H 10.400700 9.457585 7.353573 1.761928 1.763487 37 H 5.862470 4.313332 2.770710 5.054405 5.357229 38 H 6.740249 4.752961 2.762061 5.509413 5.241701 39 H 7.129726 5.227055 3.892639 5.245467 5.374509 36 37 38 39 36 H 0.000000 37 H 5.548131 0.000000 38 H 5.826407 1.773237 0.000000 39 H 6.078335 1.774619 1.772962 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2787980 0.2146088 0.1466175 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2040.8232188720 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2040.7923995297 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46648016 A.U. after 5 cycles Convg = 0.7219D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13669459D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008935 0.000021637 -0.000042009 2 16 0.000312112 -0.000054334 -0.000543277 3 7 0.000083318 0.000105594 -0.000406758 4 6 0.000042428 0.000167593 -0.000302121 5 6 0.000062395 0.000179933 -0.000243983 6 13 -0.000420609 -0.000571682 0.000010038 7 8 0.000015505 0.000011273 -0.000237805 8 6 0.000315051 0.000023017 -0.000112849 9 6 0.000268980 0.000070874 0.000010964 10 6 -0.000115815 0.000113903 0.000217986 11 6 -0.000450705 0.000109887 0.000300382 12 6 -0.000386474 0.000061422 0.000163892 13 6 0.000189280 0.000216501 -0.000146286 14 6 0.000226477 0.000221830 0.000044381 15 6 0.000134375 0.000193984 0.000129223 16 6 0.000002042 0.000136896 0.000003060 17 6 -0.000033392 0.000128761 -0.000192258 18 6 -0.000143851 -0.000115000 -0.000250712 19 8 -0.000484951 -0.000440618 0.000237241 20 6 0.000623026 -0.000004510 0.001030086 21 7 0.000233922 -0.000442406 0.000217411 22 6 -0.000358772 -0.000196955 0.000129795 23 1 0.000002887 0.000016953 -0.000020609 24 1 0.000050387 -0.000001113 -0.000021883 25 1 0.000044045 0.000006197 -0.000004187 26 1 -0.000012767 0.000012602 0.000026287 27 1 -0.000062375 0.000012497 0.000038405 28 1 -0.000052051 0.000004045 0.000019609 29 1 0.000021910 0.000020203 -0.000017632 30 1 0.000027505 0.000021298 0.000010588 31 1 0.000013455 0.000017737 0.000023493 32 1 -0.000006408 0.000008723 0.000005245 33 1 -0.000011196 0.000007642 -0.000023674 34 1 -0.000001778 -0.000013373 -0.000015399 35 1 -0.000029501 -0.000003655 -0.000030179 36 1 0.000000945 -0.000007130 -0.000035832 37 1 -0.000033027 -0.000026230 -0.000000261 38 1 -0.000030316 -0.000000044 0.000002999 39 1 -0.000027120 -0.000013955 0.000026629 ------------------------------------------------------------------- Cartesian Forces: Max 0.001030086 RMS 0.000206771 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000101 Magnitude of corrector gradient = 0.0022383668 Magnitude of analytic gradient = 0.0022365696 Magnitude of difference = 0.0000082451 Angle between gradients (degrees)= 0.2061 Pt 82 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17210 NET REACTION COORDINATE UP TO THIS POINT = 7.06528 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.863825 -1.401316 -0.609701 2 16 0 1.172862 -0.021373 -1.529813 3 7 0 -0.488243 -0.010810 -1.208792 4 6 0 -1.001612 -0.788142 -0.331091 5 6 0 -2.433666 -0.799120 -0.060594 6 13 0 1.241025 2.529669 0.445059 7 8 0 1.741263 1.217846 -0.840714 8 6 0 1.746056 -2.656603 -1.199644 9 6 0 2.283196 -3.757969 -0.549822 10 6 0 2.942640 -3.590360 0.663751 11 6 0 3.060125 -2.328560 1.234413 12 6 0 2.514489 -1.218256 0.601331 13 6 0 -2.923684 -1.680815 0.904656 14 6 0 -4.285182 -1.742969 1.162105 15 6 0 -5.156658 -0.919617 0.459842 16 6 0 -4.670437 -0.026336 -0.492788 17 6 0 -3.313414 0.036871 -0.755185 18 6 0 2.925140 3.225216 1.126777 19 8 0 0.124098 3.593342 -0.316276 20 6 0 -0.254954 0.616436 2.309821 21 7 0 0.326480 1.382774 1.642798 22 6 0 -1.196756 3.394701 -0.714454 23 1 0 -0.398355 -1.495810 0.244342 24 1 0 1.243853 -2.772614 -2.154881 25 1 0 2.196849 -4.741730 -0.995039 26 1 0 3.371959 -4.450033 1.164841 27 1 0 3.573560 -2.203750 2.179909 28 1 0 2.592319 -0.231227 1.038356 29 1 0 -2.232839 -2.303676 1.462290 30 1 0 -4.664735 -2.426680 1.911743 31 1 0 -6.221410 -0.967991 0.658306 32 1 0 -5.354854 0.619574 -1.029686 33 1 0 -2.916259 0.726216 -1.490508 34 1 0 2.758879 3.954065 1.926872 35 1 0 3.499539 3.731529 0.344460 36 1 0 3.563294 2.435323 1.538418 37 1 0 -1.757304 2.758451 -0.011855 38 1 0 -1.253857 2.917914 -1.704645 39 1 0 -1.716336 4.357919 -0.779421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796741 0.000000 3 N 2.797255 1.691874 0.000000 4 C 2.943524 2.598693 1.279903 0.000000 5 C 4.374081 3.971214 2.392585 1.457418 0.000000 6 Al 4.117407 3.226853 3.489932 4.079179 4.983962 7 O 2.632185 1.527613 2.572115 3.436142 4.701784 8 C 1.391994 2.716984 3.463004 3.434415 4.713571 9 C 2.394425 4.019375 4.707050 4.433698 5.589537 10 C 2.752714 4.547692 5.300052 4.939561 6.100849 11 C 2.385723 4.065197 4.892048 4.617510 5.847903 12 C 1.386894 2.788237 3.708217 3.662974 5.009797 13 C 5.029079 5.045997 3.631384 2.453222 1.396142 14 C 6.408300 6.324600 4.799820 3.731375 2.411214 15 C 7.117804 6.695401 5.040274 4.231698 2.774898 16 C 6.678384 5.934610 4.243071 3.750570 2.405646 17 C 5.375254 4.553034 2.861752 2.490970 1.398319 18 C 5.054359 4.546239 5.251469 5.801018 6.806022 19 O 5.297108 3.954584 3.763171 4.523808 5.089327 20 C 4.133298 4.145871 3.581689 3.082978 3.517023 21 N 3.897222 3.571198 3.276800 3.220706 3.909042 22 C 5.690334 4.236680 3.513384 4.204905 4.421042 23 H 2.419870 2.791113 2.079640 1.093544 2.172753 24 H 2.156943 2.822247 3.394525 3.508055 4.669568 25 H 3.379017 4.859661 5.443988 5.128532 6.152969 26 H 3.836424 5.631183 6.343658 5.897066 6.966789 27 H 3.368831 4.928302 5.726301 5.407520 6.563505 28 H 2.148466 2.941834 3.819440 3.886114 5.175975 29 H 4.678681 5.075469 3.928807 2.651222 2.150161 30 H 7.073269 7.190782 5.746064 4.597127 3.393631 31 H 8.195525 7.769118 6.105034 5.315782 3.859059 32 H 7.507976 6.578147 4.910536 4.628219 3.388978 33 H 5.305791 4.157084 2.553005 2.702480 2.145740 34 H 5.992948 5.501657 6.008030 6.459738 7.314733 35 H 5.471022 4.796936 5.685077 6.414371 7.476213 36 H 4.714065 4.600387 5.472265 5.892721 6.998713 37 H 5.547401 4.314799 3.272917 3.640234 3.621623 38 H 5.438252 3.815617 3.067484 3.960445 4.232162 39 H 6.783446 5.299882 4.558329 5.214765 5.256075 6 7 8 9 10 6 Al 0.000000 7 O 1.903768 0.000000 8 C 5.464204 3.891042 0.000000 9 C 6.450605 5.013686 1.387009 0.000000 10 C 6.355948 5.179340 2.403322 1.391300 0.000000 11 C 5.247342 4.315385 2.785502 2.414605 1.389818 12 C 3.961449 2.934615 2.429576 2.797997 2.411241 13 C 5.940051 5.762837 5.214088 5.791518 6.173991 14 C 7.022005 7.006836 6.541285 7.080573 7.476805 15 C 7.268297 7.337677 7.308794 8.026649 8.530713 16 C 6.508310 6.540561 6.970605 7.891854 8.485210 17 C 5.328935 5.191510 5.748964 6.764986 7.369423 18 C 1.945448 3.049938 6.434149 7.210267 6.831309 19 O 1.720045 2.921170 6.517123 7.665377 7.778830 20 C 3.061985 3.777889 5.199343 5.809921 5.534554 21 N 1.893764 2.862979 5.139187 5.921449 5.703936 22 C 2.834700 3.658769 6.746394 7.955995 8.235600 23 H 4.351131 3.622050 2.833907 3.597050 3.965512 24 H 5.905413 4.230629 1.085424 2.151133 3.391058 25 H 7.474003 5.978956 2.143089 1.083264 2.152543 26 H 7.333159 6.229468 3.383894 2.145793 1.083718 27 H 5.554789 4.918211 3.868620 3.395889 2.149298 28 H 3.130582 2.520915 3.406942 3.880177 3.398063 29 H 6.038520 5.787783 4.800214 5.153459 5.392477 30 H 7.848220 7.867363 7.129644 7.490352 7.796395 31 H 8.244212 8.392205 8.353675 9.031715 9.531876 32 H 7.023457 7.123799 7.822093 8.816630 9.457255 33 H 4.927664 4.728260 5.767603 6.930162 7.589490 34 H 2.555104 4.022682 7.382536 8.113923 7.651639 35 H 2.560366 3.288582 6.801999 7.640144 7.349975 36 H 2.568515 3.234550 6.060284 6.660049 6.120384 37 H 3.041560 3.911578 6.557986 7.686272 7.928008 38 H 3.316081 3.550683 6.350570 7.642759 8.097994 39 H 3.686167 4.671060 7.833789 9.050779 9.325445 11 12 13 14 15 11 C 0.000000 12 C 1.389708 0.000000 13 C 6.027793 5.466233 0.000000 14 C 7.368967 6.842903 1.387018 0.000000 15 C 8.372610 7.678262 2.400719 1.389443 0.000000 16 C 8.248943 7.364845 2.782319 2.415352 1.393509 17 C 7.083486 6.113914 2.420208 2.790728 2.405973 18 C 5.556460 4.493236 7.637226 8.756304 9.107135 19 O 6.789243 5.450454 6.212598 7.078388 6.989674 20 C 4.562812 3.735619 3.791302 4.809031 5.459723 21 N 4.627483 3.554912 4.527030 5.591848 6.063431 22 C 7.394243 6.064981 5.600416 6.281362 5.972699 23 H 3.692532 2.947734 2.616779 4.001350 4.797905 24 H 3.870832 3.409875 5.284048 6.529379 7.157996 25 H 3.396923 3.881258 6.260823 7.460734 8.414231 26 H 2.145397 3.390750 6.882688 8.121577 9.257331 27 H 1.083123 2.141200 6.641831 7.937762 8.990235 28 H 2.157798 1.082255 5.704864 7.042776 7.800974 29 H 5.297926 4.945353 1.084517 2.148630 3.386626 30 H 7.755118 7.397211 2.145179 1.083272 2.149708 31 H 9.398400 8.739669 3.382868 2.145549 1.084170 32 H 9.199430 8.244052 3.865754 3.395549 2.151066 33 H 7.243895 6.135943 3.395683 3.873910 3.395882 34 H 6.327846 5.345062 8.067734 9.091747 9.410669 35 H 6.140829 5.053382 8.418140 9.551992 9.827320 36 H 4.800019 3.914941 7.708770 8.899343 9.405132 37 H 7.116073 5.868425 4.680546 5.294443 5.030536 38 H 7.400946 6.051930 5.544825 6.255479 5.885873 39 H 8.460444 7.134429 6.384364 6.898501 6.420589 16 17 18 19 20 16 C 0.000000 17 C 1.383603 0.000000 18 C 8.419523 7.254439 0.000000 19 O 6.010057 4.965643 3.172342 0.000000 20 C 5.269181 4.368562 4.279991 3.987735 0.000000 21 N 5.613867 4.561865 3.227058 2.960666 1.170581 22 C 4.880481 3.969499 4.517618 1.393792 4.213310 23 H 4.577489 3.441764 5.840582 5.146525 2.957761 24 H 6.729296 5.533628 7.040594 6.720097 5.802210 25 H 8.345467 7.297641 8.276759 8.615708 6.755988 26 H 9.327217 8.277260 7.688339 8.799897 6.335187 27 H 8.935767 7.814447 5.568053 7.192774 4.756874 28 H 7.425228 6.177892 3.473555 4.749154 3.231427 29 H 3.866587 3.400441 7.568750 6.594943 3.627312 30 H 3.397566 3.873972 9.495594 8.008598 5.372633 31 H 2.148778 3.385874 10.072826 7.875343 6.390344 32 H 1.083459 2.140646 8.944160 6.274644 6.096006 33 H 2.153815 1.083341 6.871472 4.340852 4.640807 34 H 8.768871 7.707826 1.094996 3.479067 4.513270 35 H 9.031669 7.827902 1.094672 3.442277 5.259531 36 H 8.830622 7.635594 1.095729 4.075410 4.299120 37 H 4.058655 3.221958 4.841449 2.080718 3.497922 38 H 4.670142 3.666559 5.057213 2.069428 4.733978 39 H 5.294389 4.606809 5.143919 2.046040 5.067321 21 22 23 24 25 21 N 0.000000 22 C 3.453221 0.000000 23 H 3.281359 5.047161 0.000000 24 H 5.703612 6.787280 3.175428 0.000000 25 H 6.925750 8.820248 4.336720 2.476056 0.000000 26 H 6.597350 9.270639 4.877501 4.285222 2.476097 27 H 4.867769 7.904170 4.474785 4.953942 4.291500 28 H 2.846818 5.529627 3.342717 4.298113 4.963439 29 H 4.491394 6.187340 2.345502 5.038970 5.621807 30 H 6.284624 7.267205 4.674264 7.181122 7.803215 31 H 7.026392 6.794461 5.861564 8.179293 9.372392 32 H 6.324729 5.009040 5.537588 7.504394 9.261371 33 H 4.556757 3.267991 3.779808 5.476288 7.502519 34 H 3.550887 4.789210 6.519216 8.012754 9.190772 35 H 4.155795 4.825964 6.521401 7.323844 8.676829 36 H 3.405249 5.352935 5.729145 6.792854 7.732765 37 H 2.995417 1.101215 4.473379 6.647720 8.535496 38 H 4.007430 1.100485 4.900142 6.230840 8.430958 39 H 4.346462 1.096345 6.086979 7.842136 9.907730 26 27 28 29 30 26 H 0.000000 27 H 2.473215 0.000000 28 H 4.292105 2.481295 0.000000 29 H 6.009084 5.851430 5.268484 0.000000 30 H 8.321074 8.245672 7.632015 2.476137 0.000000 31 H 10.218313 9.989184 8.852631 4.282422 2.474291 32 H 10.328317 9.898951 8.255799 4.949980 4.290447 33 H 8.566570 8.010893 6.136471 4.285595 4.957139 34 H 8.460817 6.216624 4.281807 8.018255 9.788982 35 H 8.223579 6.213042 4.124072 8.398417 10.345785 36 H 6.898137 4.683227 2.881552 7.487260 9.564460 37 H 8.925032 7.605615 5.381481 5.293805 6.248117 38 H 9.160719 8.038977 5.677518 6.184892 7.299112 39 H 10.356202 8.932868 6.552028 7.047615 7.871861 31 32 33 34 35 31 H 0.000000 32 H 2.473984 0.000000 33 H 4.290892 2.484044 0.000000 34 H 10.318986 9.257036 7.369172 0.000000 35 H 10.801890 9.485400 7.318571 1.761286 0.000000 36 H 10.396998 9.456503 7.353914 1.761976 1.763448 37 H 5.853522 4.307335 2.767593 5.058069 5.358007 38 H 6.735011 4.749327 2.759162 5.510316 5.239807 39 H 7.122363 5.222706 3.890337 5.245443 5.372227 36 37 38 39 36 H 0.000000 37 H 5.551263 0.000000 38 H 5.827117 1.773254 0.000000 39 H 6.078096 1.774579 1.773004 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2789202 0.2145953 0.1467688 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2040.9423227861 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2040.9114906823 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46658163 A.U. after 9 cycles Convg = 0.7872D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13584271D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007563 0.000021772 -0.000038468 2 16 0.000286196 -0.000043969 -0.000506593 3 7 0.000079145 0.000069751 -0.000380476 4 6 0.000056347 0.000168963 -0.000244691 5 6 0.000063983 0.000174216 -0.000197958 6 13 -0.000376271 -0.000511119 -0.000002654 7 8 0.000014499 0.000018905 -0.000223289 8 6 0.000310104 0.000031059 -0.000109431 9 6 0.000259191 0.000070350 0.000021953 10 6 -0.000129877 0.000109171 0.000203884 11 6 -0.000439452 0.000095016 0.000282296 12 6 -0.000365837 0.000055751 0.000136284 13 6 0.000170376 0.000221088 -0.000108960 14 6 0.000204446 0.000226903 0.000045868 15 6 0.000130136 0.000195527 0.000102208 16 6 0.000022324 0.000136172 -0.000004926 17 6 -0.000009293 0.000123813 -0.000164109 18 6 -0.000134848 -0.000090254 -0.000221659 19 8 -0.000480606 -0.000421584 0.000242146 20 6 0.000741360 0.000155835 0.000625847 21 7 0.000045752 -0.000650088 0.000392609 22 6 -0.000355312 -0.000225116 0.000142569 23 1 0.000005627 0.000026137 -0.000006184 24 1 0.000054710 0.000001927 -0.000013125 25 1 0.000045126 0.000011191 0.000000502 26 1 -0.000015427 0.000012281 0.000025377 27 1 -0.000066664 0.000009597 0.000028902 28 1 -0.000047622 -0.000004036 0.000013596 29 1 0.000020353 0.000020659 -0.000014602 30 1 0.000026269 0.000023360 0.000009439 31 1 0.000014109 0.000018476 0.000020581 32 1 -0.000003796 0.000008892 0.000004000 33 1 -0.000008212 0.000005040 -0.000021727 34 1 -0.000002737 -0.000013024 -0.000015712 35 1 -0.000030059 -0.000002977 -0.000025230 36 1 -0.000002624 -0.000002797 -0.000035697 37 1 -0.000031284 -0.000023011 0.000002869 38 1 -0.000030378 -0.000004386 0.000009624 39 1 -0.000027323 -0.000019491 0.000024933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000741360 RMS 0.000194574 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.863877 -1.401297 -0.609744 2 16 0 1.172867 -0.021360 -1.529834 3 7 0 -0.488234 -0.010920 -1.208842 4 6 0 -1.001536 -0.788045 -0.330909 5 6 0 -2.433610 -0.799067 -0.060489 6 13 0 1.241034 2.529683 0.445046 7 8 0 1.741262 1.217873 -0.840727 8 6 0 1.746178 -2.656578 -1.199688 9 6 0 2.283257 -3.757943 -0.549817 10 6 0 2.942540 -3.590353 0.663823 11 6 0 3.059975 -2.328560 1.234472 12 6 0 2.514445 -1.218253 0.601316 13 6 0 -2.923680 -1.680711 0.904773 14 6 0 -4.285190 -1.742853 1.162136 15 6 0 -5.156624 -0.919527 0.459790 16 6 0 -4.670347 -0.026273 -0.492828 17 6 0 -3.313312 0.036903 -0.755153 18 6 0 2.925109 3.225282 1.126787 19 8 0 0.123952 3.593264 -0.316180 20 6 0 -0.254938 0.616129 2.309214 21 7 0 0.326507 1.382703 1.642783 22 6 0 -1.196895 3.394492 -0.714319 23 1 0 -0.398209 -1.495378 0.244861 24 1 0 1.244090 -2.772584 -2.154971 25 1 0 2.196999 -4.741696 -0.995050 26 1 0 3.371774 -4.450030 1.164977 27 1 0 3.573271 -2.203749 2.180029 28 1 0 2.592265 -0.231237 1.038343 29 1 0 -2.232855 -2.303538 1.462467 30 1 0 -4.664776 -2.426523 1.911791 31 1 0 -6.221381 -0.967874 0.658222 32 1 0 -5.354727 0.619639 -1.029767 33 1 0 -2.916114 0.726202 -1.490493 34 1 0 2.758823 3.954081 1.926915 35 1 0 3.499472 3.731651 0.344487 36 1 0 3.563287 2.435384 1.538363 37 1 0 -1.757406 2.758329 -0.011617 38 1 0 -1.253992 2.917562 -1.704434 39 1 0 -1.716527 4.357668 -0.779412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796743 0.000000 3 N 2.797230 1.691864 0.000000 4 C 2.943538 2.598702 1.279909 0.000000 5 C 4.374100 3.971206 2.392567 1.457424 0.000000 6 Al 4.117417 3.226859 3.490040 4.079038 4.983889 7 O 2.632193 1.527625 2.572177 3.436068 4.701741 8 C 1.391983 2.716994 3.462974 3.434548 4.713677 9 C 2.394421 4.019384 4.706980 4.433743 5.589563 10 C 2.752718 4.547701 5.299946 4.939449 6.100729 11 C 2.385708 4.065186 4.891935 4.617302 5.847713 12 C 1.386871 2.788222 3.708154 3.662819 5.009685 13 C 5.029168 5.046033 3.631386 2.453243 1.396136 14 C 6.408373 6.324605 4.799792 3.731384 2.411202 15 C 7.117825 6.695354 5.040215 4.231696 2.774889 16 C 6.678356 5.934522 4.242991 3.750558 2.405643 17 C 5.375207 4.552947 2.861675 2.490950 1.398314 18 C 5.054403 4.546282 5.251579 5.800881 6.805945 19 O 5.297089 3.954578 3.763211 4.523584 5.089113 20 C 4.132759 4.145275 3.581108 3.082104 3.516374 21 N 3.897183 3.571164 3.276851 3.220451 3.908900 22 C 5.690242 4.236612 3.513343 4.204615 4.420735 23 H 2.419965 2.791155 2.079657 1.093542 2.172773 24 H 2.156916 2.822251 3.394539 3.508337 4.669807 25 H 3.379008 4.859671 5.443934 5.128650 6.153069 26 H 3.836425 5.631191 6.343530 5.896918 6.966618 27 H 3.368797 4.928270 5.726148 5.407207 6.563206 28 H 2.148437 2.941814 3.819405 3.885909 5.175836 29 H 4.678815 5.075543 3.928828 2.651238 2.150146 30 H 7.073368 7.190804 5.746040 4.597134 3.393612 31 H 8.195547 7.769065 6.104970 5.315779 3.859048 32 H 7.507919 6.578026 4.910440 4.628202 3.388976 33 H 5.305684 4.156942 2.552896 2.702442 2.145733 34 H 5.992966 5.501682 6.008127 6.459554 7.314612 35 H 5.471095 4.797005 5.685197 6.414272 7.476153 36 H 4.714073 4.600384 5.472327 5.892562 6.998627 37 H 5.547426 4.314876 3.273054 3.640063 3.621424 38 H 5.438014 3.815416 3.067247 3.960029 4.231712 39 H 6.783344 5.299775 4.558253 5.214473 5.255756 6 7 8 9 10 6 Al 0.000000 7 O 1.903756 0.000000 8 C 5.464213 3.891047 0.000000 9 C 6.450599 5.013695 1.387008 0.000000 10 C 6.355929 5.179361 2.403308 1.391281 0.000000 11 C 5.247311 4.315396 2.785461 2.414564 1.389804 12 C 3.961442 2.934622 2.429533 2.797961 2.411231 13 C 5.940001 5.762833 5.214274 5.791625 6.173923 14 C 7.021961 7.006817 6.541446 7.080669 7.476741 15 C 7.268239 7.337619 7.308891 8.026689 8.530616 16 C 6.508221 6.540463 6.970649 7.891844 8.485078 17 C 5.328836 5.191409 5.748991 6.764954 7.369272 18 C 1.945441 3.049968 6.434178 7.210299 6.831364 19 O 1.720041 2.921185 6.517110 7.665339 7.778766 20 C 3.061821 3.777438 5.198795 5.809389 5.534046 21 N 1.893805 2.862957 5.139153 5.921369 5.703795 22 C 2.834699 3.658745 6.746311 7.955869 8.235427 23 H 4.350668 3.621818 2.834343 3.597356 3.965483 24 H 5.905432 4.230622 1.085410 2.151120 3.391029 25 H 7.474001 5.978960 2.143089 1.083255 2.152505 26 H 7.333127 6.229489 3.383884 2.145780 1.083716 27 H 5.554717 4.918203 3.868567 3.395838 2.149273 28 H 3.130576 2.520918 3.406894 3.880129 3.398032 29 H 6.038467 5.787801 4.800460 5.153625 5.392443 30 H 7.848178 7.867356 7.129836 7.490484 7.796357 31 H 8.244149 8.392140 8.353775 9.031761 9.531783 32 H 7.023347 7.123670 7.822105 8.816597 9.457110 33 H 4.927548 4.728116 5.767559 6.930071 7.589305 34 H 2.555099 4.022699 7.382541 8.113919 7.651643 35 H 2.560348 3.288634 6.802057 7.640221 7.350095 36 H 2.568481 3.234529 6.060271 6.660051 6.120430 37 H 3.041621 3.911663 6.558036 7.686249 7.927893 38 H 3.316002 3.550561 6.350341 7.642489 8.097684 39 H 3.686189 4.671014 7.833684 9.050642 9.325281 11 12 13 14 15 11 C 0.000000 12 C 1.389702 0.000000 13 C 6.027648 5.466183 0.000000 14 C 7.368836 6.842862 1.387014 0.000000 15 C 8.372456 7.678188 2.400719 1.389443 0.000000 16 C 8.248756 7.364727 2.782319 2.415346 1.393503 17 C 7.083277 6.113769 2.420199 2.790712 2.405960 18 C 5.556523 4.493303 7.637172 8.756257 9.107071 19 O 6.789164 5.450408 6.212375 7.078143 6.989413 20 C 4.562336 3.735151 3.790793 4.808692 5.459408 21 N 4.627314 3.554813 4.526906 5.591769 6.063371 22 C 7.394055 6.064846 5.600083 6.281000 5.972332 23 H 3.692230 2.947442 2.616837 4.001407 4.797949 24 H 3.870778 3.409819 5.284366 6.529662 7.158208 25 H 3.396869 3.881212 6.261015 7.460917 8.414351 26 H 2.145386 3.390739 6.882556 8.121448 9.257176 27 H 1.083110 2.141180 6.641553 7.937503 8.989968 28 H 2.157773 1.082242 5.704776 7.042706 7.800882 29 H 5.297798 4.945330 1.084516 2.148638 3.386631 30 H 7.755007 7.397194 2.145165 1.083269 2.149710 31 H 9.398251 8.739599 3.382862 2.145544 1.084168 32 H 9.199232 8.243916 3.865753 3.395544 2.151060 33 H 7.243663 6.135759 3.395672 3.873892 3.395867 34 H 6.327855 5.345088 8.067620 9.091649 9.410570 35 H 6.140960 5.053492 8.418103 9.551948 9.827245 36 H 4.800087 3.914995 7.708723 8.899315 9.405084 37 H 7.115922 5.868356 4.680283 5.294151 5.030262 38 H 7.400627 6.051658 5.544360 6.254986 5.885377 39 H 8.460280 7.134313 6.384020 6.898116 6.420178 16 17 18 19 20 16 C 0.000000 17 C 1.383600 0.000000 18 C 8.419425 7.254334 0.000000 19 O 6.009788 4.965398 3.172388 0.000000 20 C 5.268772 4.368008 4.280013 3.987429 0.000000 21 N 5.613786 4.561749 3.227086 2.960599 1.170404 22 C 4.880118 3.969167 4.517657 1.393794 4.212878 23 H 4.577512 3.441764 5.840109 5.146037 2.956441 24 H 6.729450 5.533771 7.040608 6.720110 5.801672 25 H 8.345530 7.297677 8.276779 8.615680 6.755474 26 H 9.327038 8.277067 7.688393 8.799815 6.334688 27 H 8.935480 7.814144 5.568107 7.192650 4.756425 28 H 7.425094 6.177732 3.473634 4.749116 3.231053 29 H 3.866585 3.400425 7.568695 6.594725 3.626788 30 H 3.397561 3.873953 9.495551 8.008346 5.372369 31 H 2.148775 3.385863 10.072755 7.875068 6.390093 32 H 1.083459 2.140647 8.944037 6.274359 6.095626 33 H 2.153807 1.083339 6.871350 4.340628 4.640231 34 H 8.768748 7.707697 1.094990 3.479111 4.513406 35 H 9.031557 7.827796 1.094667 3.442348 5.259489 36 H 8.830528 7.635479 1.095721 4.075419 4.299156 37 H 4.058423 3.221777 4.841483 2.080717 3.497526 38 H 4.669650 3.666078 5.057212 2.069433 4.733295 39 H 5.293970 4.606443 5.143994 2.046035 5.067047 21 22 23 24 25 21 N 0.000000 22 C 3.453112 0.000000 23 H 3.280663 5.046658 0.000000 24 H 5.703622 6.787246 3.176097 0.000000 25 H 6.925688 8.820140 4.337172 2.476056 0.000000 26 H 6.597175 9.270437 4.877433 4.285198 2.476062 27 H 4.867519 7.903925 4.474296 4.953875 4.291436 28 H 2.846719 5.529509 3.342245 4.298055 4.963382 29 H 4.491239 6.187015 2.345552 5.039346 5.622064 30 H 6.284542 7.266833 4.674321 7.181435 7.803441 31 H 7.026337 6.794083 5.861609 8.179504 9.372522 32 H 6.324651 5.008680 5.537603 7.504509 9.261408 33 H 4.556644 3.267710 3.779777 5.476343 7.502486 34 H 3.550898 4.789255 6.518648 8.012754 9.190759 35 H 4.155819 4.826034 6.521018 7.323872 8.676888 36 H 3.405258 5.352924 5.728656 6.792814 7.732748 37 H 2.995343 1.101211 4.472944 6.647853 8.535504 38 H 4.007198 1.100477 4.899608 6.230663 8.430705 39 H 4.346428 1.096340 6.086480 7.842060 9.907603 26 27 28 29 30 26 H 0.000000 27 H 2.473198 0.000000 28 H 4.292072 2.481254 0.000000 29 H 6.008976 5.851150 5.268406 0.000000 30 H 8.320964 8.245423 7.631961 2.476137 0.000000 31 H 10.218162 9.988919 8.852541 4.282423 2.474290 32 H 10.328130 9.898660 8.255650 4.949978 4.290442 33 H 8.566355 8.010585 6.136281 4.285573 4.957118 34 H 8.460812 6.216612 4.281844 8.018128 9.788879 35 H 8.223710 6.213182 4.124189 8.398390 10.345747 36 H 6.898189 4.683310 2.881626 7.487217 9.564445 37 H 8.924870 7.605370 5.381409 5.293532 6.247799 38 H 9.160384 8.038616 5.677276 6.184442 7.298614 39 H 10.356012 8.932661 6.551943 7.047289 7.871466 31 32 33 34 35 31 H 0.000000 32 H 2.473983 0.000000 33 H 4.290881 2.484040 0.000000 34 H 10.318881 9.256899 7.369043 0.000000 35 H 10.801803 9.485253 7.318443 1.761282 0.000000 36 H 10.396949 9.456384 7.353768 1.761980 1.763440 37 H 5.853234 4.307127 2.767529 5.058068 5.358071 38 H 6.734516 4.748858 2.758709 5.510332 5.239870 39 H 7.121931 5.222264 3.890011 5.245555 5.372307 36 37 38 39 36 H 0.000000 37 H 5.551262 0.000000 38 H 5.827041 1.773249 0.000000 39 H 6.078132 1.774560 1.772994 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2789324 0.2146011 0.1467727 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2040.9718324671 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2040.9409983584 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46658191 A.U. after 7 cycles Convg = 0.5399D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13583920D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002788 0.000023935 -0.000044976 2 16 0.000291485 -0.000044623 -0.000509018 3 7 0.000078017 0.000069660 -0.000384951 4 6 0.000053991 0.000172725 -0.000240106 5 6 0.000069186 0.000176932 -0.000200554 6 13 -0.000382937 -0.000515474 0.000003478 7 8 0.000011283 0.000017385 -0.000222124 8 6 0.000309721 0.000026311 -0.000112103 9 6 0.000255069 0.000069368 0.000010914 10 6 -0.000124897 0.000105338 0.000211495 11 6 -0.000438090 0.000101003 0.000286642 12 6 -0.000360912 0.000056981 0.000149608 13 6 0.000174485 0.000219785 -0.000109014 14 6 0.000204619 0.000225407 0.000046594 15 6 0.000129400 0.000195402 0.000108390 16 6 0.000019997 0.000136778 -0.000006708 17 6 -0.000010428 0.000123803 -0.000170788 18 6 -0.000138947 -0.000090792 -0.000226523 19 8 -0.000479464 -0.000420344 0.000239228 20 6 0.000556163 -0.000087002 0.000852679 21 7 0.000237028 -0.000400397 0.000170770 22 6 -0.000354804 -0.000222277 0.000146950 23 1 0.000003822 0.000019152 -0.000014975 24 1 0.000048992 -0.000000327 -0.000020627 25 1 0.000041556 0.000006316 -0.000003770 26 1 -0.000014473 0.000011440 0.000025447 27 1 -0.000060761 0.000011066 0.000035729 28 1 -0.000047632 0.000003270 0.000017657 29 1 0.000019581 0.000020629 -0.000012514 30 1 0.000023945 0.000021580 0.000010217 31 1 0.000012465 0.000017921 0.000019716 32 1 -0.000003737 0.000008740 0.000003104 33 1 -0.000007920 0.000006367 -0.000021169 34 1 -0.000002707 -0.000011577 -0.000013220 35 1 -0.000027816 -0.000001295 -0.000026561 36 1 0.000000596 -0.000004991 -0.000032943 37 1 -0.000031077 -0.000025969 0.000004349 38 1 -0.000029824 -0.000006052 0.000005688 39 1 -0.000027765 -0.000016176 0.000023990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852679 RMS 0.000189401 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000127 Magnitude of corrector gradient = 0.0020467334 Magnitude of analytic gradient = 0.0020486896 Magnitude of difference = 0.0000451253 Angle between gradients (degrees)= 1.2615 Pt 83 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.863917 -1.401282 -0.609773 2 16 0 1.172874 -0.021353 -1.529849 3 7 0 -0.488227 -0.010999 -1.208869 4 6 0 -1.001482 -0.787991 -0.330784 5 6 0 -2.433565 -0.799024 -0.060399 6 13 0 1.241042 2.529704 0.445033 7 8 0 1.741254 1.217892 -0.840737 8 6 0 1.746253 -2.656561 -1.199725 9 6 0 2.283285 -3.757930 -0.549822 10 6 0 2.942471 -3.590354 0.663870 11 6 0 3.059887 -2.328560 1.234518 12 6 0 2.514426 -1.218246 0.601317 13 6 0 -2.923679 -1.680632 0.904873 14 6 0 -4.285204 -1.742770 1.162161 15 6 0 -5.156604 -0.919462 0.459751 16 6 0 -4.670279 -0.026231 -0.492864 17 6 0 -3.313233 0.036925 -0.755129 18 6 0 2.925089 3.225343 1.126802 19 8 0 0.123853 3.593221 -0.316120 20 6 0 -0.254962 0.615863 2.308826 21 7 0 0.326539 1.382673 1.642719 22 6 0 -1.196991 3.394338 -0.714214 23 1 0 -0.398131 -1.495202 0.245106 24 1 0 1.244195 -2.772566 -2.155023 25 1 0 2.197037 -4.741681 -0.995061 26 1 0 3.371658 -4.450038 1.165051 27 1 0 3.573147 -2.203753 2.180093 28 1 0 2.592264 -0.231229 1.038335 29 1 0 -2.232886 -2.303437 1.462631 30 1 0 -4.664836 -2.426425 1.911807 31 1 0 -6.221372 -0.967810 0.658124 32 1 0 -5.354630 0.619671 -1.029853 33 1 0 -2.915994 0.726197 -1.490469 34 1 0 2.758766 3.954106 1.926956 35 1 0 3.499464 3.731759 0.344542 36 1 0 3.563280 2.435450 1.538369 37 1 0 -1.757453 2.758240 -0.011419 38 1 0 -1.254079 2.917285 -1.704271 39 1 0 -1.716658 4.357486 -0.779422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796743 0.000000 3 N 2.797209 1.691860 0.000000 4 C 2.943548 2.598714 1.279914 0.000000 5 C 4.374114 3.971203 2.392552 1.457426 0.000000 6 Al 4.117431 3.226871 3.490119 4.078959 4.983836 7 O 2.632197 1.527631 2.572212 3.436018 4.701700 8 C 1.391982 2.716996 3.462944 3.434627 4.713744 9 C 2.394422 4.019388 4.706921 4.433758 5.589574 10 C 2.752722 4.547707 5.299869 4.939366 6.100643 11 C 2.385707 4.065187 4.891864 4.617168 5.847589 12 C 1.386868 2.788222 3.708118 3.662723 5.009613 13 C 5.029241 5.046070 3.631392 2.453262 1.396136 14 C 6.408436 6.324620 4.799776 3.731396 2.411199 15 C 7.117846 6.695326 5.040173 4.231697 2.774888 16 C 6.678334 5.934459 4.242930 3.750549 2.405644 17 C 5.375170 4.552883 2.861615 2.490933 1.398312 18 C 5.054447 4.546326 5.251666 5.800807 6.805890 19 O 5.297085 3.954582 3.763249 4.523451 5.088967 20 C 4.132401 4.144899 3.580719 3.081500 3.515884 21 N 3.897134 3.571100 3.276846 3.220270 3.908783 22 C 5.690170 4.236562 3.513310 4.204416 4.420505 23 H 2.420020 2.791192 2.079668 1.093540 2.172784 24 H 2.156912 2.822251 3.394516 3.508483 4.669929 25 H 3.379006 4.859671 5.443868 5.128689 6.153098 26 H 3.836430 5.631198 6.343442 5.896818 6.966508 27 H 3.368795 4.928271 5.726080 5.407044 6.563052 28 H 2.148435 2.941816 3.819404 3.885805 5.175766 29 H 4.678946 5.075633 3.928870 2.651277 2.150152 30 H 7.073464 7.190843 5.746039 4.597156 3.393612 31 H 8.195569 7.769033 6.104925 5.315780 3.859048 32 H 7.507871 6.577934 4.910364 4.628185 3.388976 33 H 5.305596 4.156829 2.552805 2.702405 2.145725 34 H 5.992990 5.501711 6.008196 6.459439 7.314514 35 H 5.471183 4.797104 5.685332 6.414259 7.476148 36 H 4.714113 4.600422 5.472398 5.892484 6.998573 37 H 5.547429 4.314925 3.273150 3.639950 3.621277 38 H 5.437816 3.815248 3.067052 3.959715 4.231366 39 H 6.783267 5.299695 4.558194 5.214277 5.255525 6 7 8 9 10 6 Al 0.000000 7 O 1.903751 0.000000 8 C 5.464230 3.891051 0.000000 9 C 6.450608 5.013704 1.387008 0.000000 10 C 6.355930 5.179381 2.403308 1.391279 0.000000 11 C 5.247305 4.315414 2.785455 2.414556 1.389802 12 C 3.961446 2.934635 2.429525 2.797954 2.411230 13 C 5.939973 5.762828 5.214407 5.791699 6.173883 14 C 7.021944 7.006805 6.541560 7.080735 7.476707 15 C 7.268206 7.337573 7.308954 8.026711 8.530553 16 C 6.508161 6.540383 6.970665 7.891823 8.484984 17 C 5.328767 5.191324 5.748994 6.764916 7.369161 18 C 1.945440 3.050006 6.434218 7.210345 6.831422 19 O 1.720038 2.921197 6.517108 7.665323 7.778735 20 C 3.061787 3.777177 5.198418 5.809013 5.533689 21 N 1.893791 2.862887 5.139113 5.921308 5.703704 22 C 2.834687 3.658716 6.746242 7.955770 8.235300 23 H 4.350486 3.621726 2.834550 3.597477 3.965431 24 H 5.905452 4.230622 1.085409 2.151120 3.391028 25 H 7.474010 5.978968 2.143086 1.083255 2.152504 26 H 7.333126 6.229512 3.383883 2.145777 1.083716 27 H 5.554706 4.918221 3.868559 3.395829 2.149267 28 H 3.130584 2.520928 3.406887 3.880121 3.398027 29 H 6.038455 5.787836 4.800665 5.153768 5.392448 30 H 7.848186 7.867371 7.129983 7.490588 7.796357 31 H 8.244127 8.392096 8.353834 9.031783 9.531725 32 H 7.023275 7.123566 7.822090 8.816550 9.457001 33 H 4.927449 4.727988 5.767507 6.929987 7.589163 34 H 2.555094 4.022726 7.382563 8.113940 7.651667 35 H 2.560372 3.288726 6.802142 7.640316 7.350207 36 H 2.568474 3.234560 6.060307 6.660097 6.120495 37 H 3.041636 3.911699 6.558056 7.686216 7.927795 38 H 3.315924 3.550443 6.350143 7.642264 8.097437 39 H 3.686200 4.670971 7.833598 9.050538 9.325167 11 12 13 14 15 11 C 0.000000 12 C 1.389701 0.000000 13 C 6.027564 5.466162 0.000000 14 C 7.368768 6.842853 1.387015 0.000000 15 C 8.372367 7.678151 2.400722 1.389444 0.000000 16 C 8.248638 7.364653 2.782323 2.415346 1.393502 17 C 7.083140 6.113674 2.420199 2.790706 2.405956 18 C 5.556582 4.493357 7.637141 8.756239 9.107037 19 O 6.789128 5.450388 6.212230 7.077987 6.989242 20 C 4.562015 3.734842 3.790386 4.808413 5.459157 21 N 4.627210 3.554735 4.526828 5.591735 6.063340 22 C 7.393924 6.064747 5.599840 6.280742 5.972068 23 H 3.692060 2.947300 2.616882 4.001452 4.797980 24 H 3.870770 3.409810 5.284549 6.529813 7.158300 25 H 3.396864 3.881205 6.261110 7.461000 8.414384 26 H 2.145389 3.390741 6.882482 8.121382 9.257087 27 H 1.083109 2.141179 6.641430 7.937404 8.989857 28 H 2.157767 1.082241 5.704753 7.042702 7.800857 29 H 5.297746 4.945349 1.084516 2.148636 3.386632 30 H 7.754975 7.397221 2.145169 1.083270 2.149707 31 H 9.398172 8.739571 3.382866 2.145545 1.084168 32 H 9.199105 8.243827 3.865757 3.395545 2.151061 33 H 7.243497 6.135625 3.395666 3.873885 3.395862 34 H 6.327878 5.345114 8.067535 9.091580 9.410496 35 H 6.141071 5.053591 8.418118 9.551964 9.827239 36 H 4.800159 3.915055 7.708702 8.899312 9.405064 37 H 7.115803 5.868290 4.680091 5.293949 5.030081 38 H 7.400383 6.051445 5.544010 6.254620 5.885008 39 H 8.460174 7.134234 6.383778 6.897847 6.419887 16 17 18 19 20 16 C 0.000000 17 C 1.383598 0.000000 18 C 8.419362 7.254263 0.000000 19 O 6.009607 4.965232 3.172425 0.000000 20 C 5.268470 4.367609 4.280104 3.987293 0.000000 21 N 5.613725 4.561650 3.227083 2.960515 1.170402 22 C 4.879858 3.968926 4.517681 1.393794 4.212614 23 H 4.577524 3.441759 5.839925 5.145823 2.955678 24 H 6.729497 5.533814 7.040645 6.720116 5.801281 25 H 8.345519 7.297652 8.276824 8.615662 6.755090 26 H 9.326923 8.276937 7.688456 8.799779 6.334346 27 H 8.935344 7.813987 5.568167 7.192608 4.756177 28 H 7.425033 6.177646 3.473685 4.749106 3.230852 29 H 3.866589 3.400427 7.568679 6.594600 3.626368 30 H 3.397558 3.873948 9.495561 8.008205 5.372162 31 H 2.148775 3.385860 10.072733 7.874899 6.389905 32 H 1.083459 2.140646 8.943960 6.274169 6.095359 33 H 2.153806 1.083338 6.871251 4.340460 4.639818 34 H 8.768656 7.707598 1.094991 3.479137 4.513563 35 H 9.031524 7.827766 1.094666 3.442443 5.259556 36 H 8.830474 7.635410 1.095722 4.075441 4.299241 37 H 4.058278 3.221662 4.841480 2.080709 3.497255 38 H 4.669285 3.665715 5.057204 2.069432 4.732835 39 H 5.293672 4.606179 5.144051 2.046029 5.066910 21 22 23 24 25 21 N 0.000000 22 C 3.452980 0.000000 23 H 3.280341 5.046392 0.000000 24 H 5.703590 6.787195 3.176399 0.000000 25 H 6.925630 8.820039 4.337342 2.476052 0.000000 26 H 6.597077 9.270297 4.877362 4.285195 2.476059 27 H 4.867411 7.903787 4.474066 4.953867 4.291429 28 H 2.846659 5.529431 3.342051 4.298048 4.963374 29 H 4.491158 6.186790 2.345621 5.039603 5.622233 30 H 6.284542 7.266582 4.674381 7.181613 7.803562 31 H 7.026332 6.793824 5.861643 8.179587 9.372552 32 H 6.324594 5.008429 5.537607 7.504517 9.261370 33 H 4.556517 3.267494 3.779745 5.476327 7.502414 34 H 3.550886 4.789273 6.518403 8.012777 9.190780 35 H 4.155829 4.826127 6.520909 7.323954 8.676983 36 H 3.405249 5.352922 5.728467 6.792844 7.732794 37 H 2.995225 1.101208 4.472732 6.647912 8.535476 38 H 4.006960 1.100477 4.899262 6.230486 8.430477 39 H 4.346370 1.096340 6.086225 7.841975 9.907490 26 27 28 29 30 26 H 0.000000 27 H 2.473197 0.000000 28 H 4.292070 2.481249 0.000000 29 H 6.008940 5.851044 5.268411 0.000000 30 H 8.320930 8.245358 7.631994 2.476139 0.000000 31 H 10.218077 9.988821 8.852530 4.282424 2.474285 32 H 10.328002 9.898519 8.255577 4.949982 4.290440 33 H 8.566199 8.010405 6.136157 4.285571 4.957112 34 H 8.460838 6.216633 4.281869 8.018045 9.788835 35 H 8.223830 6.213291 4.124274 8.398426 10.345789 36 H 6.898263 4.683387 2.881681 7.487212 9.564475 37 H 8.924748 7.605221 5.381351 5.293339 6.247593 38 H 9.160125 8.038372 5.677093 6.184115 7.298255 39 H 10.355888 8.932560 6.551897 7.047070 7.871208 31 32 33 34 35 31 H 0.000000 32 H 2.473985 0.000000 33 H 4.290878 2.484041 0.000000 34 H 10.318822 9.256801 7.368928 0.000000 35 H 10.801802 9.485200 7.318386 1.761279 0.000000 36 H 10.396943 9.456317 7.353666 1.761976 1.763438 37 H 5.853059 4.307013 2.767490 5.058026 5.358136 38 H 6.734157 4.748515 2.758359 5.510329 5.239959 39 H 7.121640 5.221955 3.889763 5.245629 5.372407 36 37 38 39 36 H 0.000000 37 H 5.551237 0.000000 38 H 5.826991 1.773254 0.000000 39 H 6.078168 1.774566 1.772993 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2789402 0.2146050 0.1467751 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2040.9887237509 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2040.9578882865 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46658194 A.U. after 6 cycles Convg = 0.5493D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13585450D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002390 0.000023933 -0.000044255 2 16 0.000293412 -0.000046166 -0.000510459 3 7 0.000079101 0.000072542 -0.000383253 4 6 0.000052708 0.000167868 -0.000247082 5 6 0.000069152 0.000177547 -0.000200552 6 13 -0.000382993 -0.000514433 0.000001963 7 8 0.000010621 0.000016991 -0.000222942 8 6 0.000306274 0.000025924 -0.000111749 9 6 0.000251853 0.000068697 0.000009866 10 6 -0.000123512 0.000104822 0.000210019 11 6 -0.000433915 0.000100724 0.000286250 12 6 -0.000359125 0.000057620 0.000151058 13 6 0.000174259 0.000219586 -0.000108724 14 6 0.000204282 0.000224693 0.000046529 15 6 0.000128699 0.000194852 0.000108233 16 6 0.000019126 0.000136075 -0.000007025 17 6 -0.000010760 0.000123829 -0.000170852 18 6 -0.000138498 -0.000090249 -0.000225342 19 8 -0.000476961 -0.000418167 0.000237475 20 6 0.000558456 -0.000082138 0.000860147 21 7 0.000234340 -0.000405354 0.000176027 22 6 -0.000353046 -0.000220212 0.000145699 23 1 0.000003880 0.000018806 -0.000016196 24 1 0.000049747 -0.000000501 -0.000021421 25 1 0.000042241 0.000006287 -0.000003911 26 1 -0.000014522 0.000011816 0.000026114 27 1 -0.000061589 0.000011636 0.000037271 28 1 -0.000049019 0.000003834 0.000018435 29 1 0.000020309 0.000021267 -0.000013159 30 1 0.000024814 0.000022076 0.000010316 31 1 0.000012837 0.000018199 0.000020209 32 1 -0.000004031 0.000008856 0.000003033 33 1 -0.000008202 0.000006952 -0.000022044 34 1 -0.000003200 -0.000011912 -0.000013894 35 1 -0.000028080 -0.000001412 -0.000027384 36 1 0.000000477 -0.000005217 -0.000033391 37 1 -0.000032308 -0.000026673 0.000004384 38 1 -0.000030664 -0.000006425 0.000006061 39 1 -0.000028553 -0.000016576 0.000024544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000860147 RMS 0.000189492 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000060 Magnitude of corrector gradient = 0.0020422732 Magnitude of analytic gradient = 0.0020496640 Magnitude of difference = 0.0000282136 Angle between gradients (degrees)= 0.7625 Pt 83 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.863894 -1.401292 -0.609755 2 16 0 1.172869 -0.021358 -1.529835 3 7 0 -0.488228 -0.010934 -1.208823 4 6 0 -1.001524 -0.788055 -0.330883 5 6 0 -2.433596 -0.799055 -0.060450 6 13 0 1.241040 2.529696 0.445040 7 8 0 1.741262 1.217879 -0.840733 8 6 0 1.746199 -2.656572 -1.199698 9 6 0 2.283259 -3.757941 -0.549818 10 6 0 2.942517 -3.590358 0.663833 11 6 0 3.059955 -2.328564 1.234478 12 6 0 2.514450 -1.218252 0.601310 13 6 0 -2.923685 -1.680687 0.904813 14 6 0 -4.285202 -1.742826 1.162145 15 6 0 -5.156622 -0.919508 0.459772 16 6 0 -4.670323 -0.026260 -0.492841 17 6 0 -3.313284 0.036911 -0.755137 18 6 0 2.925104 3.225307 1.126801 19 8 0 0.123925 3.593256 -0.316162 20 6 0 -0.254946 0.616049 2.309102 21 7 0 0.326506 1.382694 1.642733 22 6 0 -1.196922 3.394443 -0.714285 23 1 0 -0.398209 -1.495451 0.244816 24 1 0 1.244115 -2.772576 -2.154981 25 1 0 2.196998 -4.741693 -0.995050 26 1 0 3.371734 -4.450038 1.164994 27 1 0 3.573246 -2.203755 2.180036 28 1 0 2.592285 -0.231236 1.038331 29 1 0 -2.232874 -2.303511 1.462528 30 1 0 -4.664807 -2.426492 1.911795 31 1 0 -6.221384 -0.967857 0.658177 32 1 0 -5.354692 0.619648 -1.029802 33 1 0 -2.916071 0.726197 -1.490480 34 1 0 2.758800 3.954100 1.926931 35 1 0 3.499479 3.731684 0.344516 36 1 0 3.563279 2.435412 1.538385 37 1 0 -1.757415 2.758306 -0.011546 38 1 0 -1.254017 2.917465 -1.704379 39 1 0 -1.716565 4.357610 -0.779424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796742 0.000000 3 N 2.797223 1.691863 0.000000 4 C 2.943544 2.598710 1.279909 0.000000 5 C 4.374111 3.971208 2.392562 1.457424 0.000000 6 Al 4.117427 3.226864 3.490047 4.079046 4.983879 7 O 2.632194 1.527626 2.572177 3.436072 4.701734 8 C 1.391982 2.716994 3.462968 3.434556 4.713697 9 C 2.394421 4.019385 4.706962 4.433729 5.589562 10 C 2.752719 4.547702 5.299917 4.939415 6.100700 11 C 2.385705 4.065184 4.891904 4.617265 5.847678 12 C 1.386869 2.788221 3.708136 3.662803 5.009672 13 C 5.029204 5.046052 3.631389 2.453251 1.396136 14 C 6.408406 6.324615 4.799787 3.731389 2.411201 15 C 7.117840 6.695346 5.040200 4.231697 2.774889 16 C 6.678352 5.934499 4.242969 3.750554 2.405644 17 C 5.375196 4.552924 2.861654 2.490942 1.398313 18 C 5.054425 4.546303 5.251593 5.800889 6.805932 19 O 5.297094 3.954582 3.763212 4.523576 5.089077 20 C 4.132659 4.145163 3.580966 3.081948 3.516221 21 N 3.897158 3.571117 3.276791 3.220400 3.908840 22 C 5.690219 4.236593 3.513318 4.204576 4.420666 23 H 2.419973 2.791169 2.079654 1.093539 2.172776 24 H 2.156913 2.822249 3.394539 3.508355 4.669839 25 H 3.379007 4.859671 5.443915 5.128636 6.153069 26 H 3.836426 5.631192 6.343497 5.896877 6.966580 27 H 3.368793 4.928267 5.726115 5.407165 6.563163 28 H 2.148435 2.941814 3.819397 3.885904 5.175830 29 H 4.678874 5.075583 3.928843 2.651255 2.150148 30 H 7.073414 7.190824 5.746041 4.597143 3.393612 31 H 8.195563 7.769056 6.104955 5.315780 3.859049 32 H 7.507904 6.577991 4.910413 4.628194 3.388977 33 H 5.305653 4.156900 2.552865 2.702427 2.145731 34 H 5.992983 5.501697 6.008130 6.459550 7.314584 35 H 5.471125 4.797044 5.685231 6.414299 7.476160 36 H 4.714097 4.600408 5.472336 5.892565 6.998611 37 H 5.547431 4.314892 3.273071 3.640058 3.621385 38 H 5.437944 3.815353 3.067170 3.959939 4.231599 39 H 6.783320 5.299746 4.558221 5.214436 5.255688 6 7 8 9 10 6 Al 0.000000 7 O 1.903758 0.000000 8 C 5.464222 3.891048 0.000000 9 C 6.450607 5.013699 1.387008 0.000000 10 C 6.355938 5.179370 2.403306 1.391278 0.000000 11 C 5.247318 4.315403 2.785454 2.414557 1.389803 12 C 3.961453 2.934628 2.429527 2.797957 2.411231 13 C 5.940004 5.762842 5.214320 5.791649 6.173916 14 C 7.021968 7.006823 6.541486 7.080691 7.476738 15 C 7.268239 7.337611 7.308910 8.026693 8.530599 16 C 6.508206 6.540439 6.970649 7.891831 8.485047 17 C 5.328814 5.191382 5.748987 6.764935 7.369233 18 C 1.945442 3.049989 6.434199 7.210324 6.831393 19 O 1.720039 2.921193 6.517113 7.665339 7.778763 20 C 3.061820 3.777367 5.198683 5.809276 5.533944 21 N 1.893793 2.862918 5.139126 5.921342 5.703771 22 C 2.834692 3.658735 6.746285 7.955834 8.235387 23 H 4.350751 3.621866 2.834309 3.597301 3.965433 24 H 5.905439 4.230619 1.085409 2.151119 3.391025 25 H 7.474008 5.978964 2.143088 1.083254 2.152501 26 H 7.333135 6.229499 3.383881 2.145777 1.083716 27 H 5.554723 4.918210 3.868558 3.395830 2.149269 28 H 3.130591 2.520923 3.406889 3.880124 3.398030 29 H 6.038480 5.787828 4.800533 5.153674 5.392454 30 H 7.848196 7.867374 7.129889 7.490522 7.796369 31 H 8.244154 8.392134 8.353792 9.031765 9.531769 32 H 7.023326 7.123636 7.822092 8.816573 9.457072 33 H 4.927516 4.728073 5.767534 6.930034 7.589253 34 H 2.555098 4.022716 7.382557 8.113938 7.651667 35 H 2.560357 3.288671 6.802088 7.640256 7.350133 36 H 2.568480 3.234553 6.060295 6.660080 6.120464 37 H 3.041622 3.911675 6.558042 7.686238 7.927864 38 H 3.315972 3.550517 6.350267 7.642407 8.097597 39 H 3.686192 4.671000 7.833653 9.050607 9.325247 11 12 13 14 15 11 C 0.000000 12 C 1.389701 0.000000 13 C 6.027634 5.466194 0.000000 14 C 7.368830 6.842879 1.387015 0.000000 15 C 8.372439 7.678192 2.400721 1.389443 0.000000 16 C 8.248723 7.364712 2.782321 2.415346 1.393503 17 C 7.083234 6.113744 2.420199 2.790710 2.405958 18 C 5.556551 4.493328 7.637171 8.756261 9.107069 19 O 6.789161 5.450411 6.212341 7.078105 6.989370 20 C 4.562250 3.735073 3.790672 4.808614 5.459339 21 N 4.627294 3.554797 4.526873 5.591753 6.063351 22 C 7.394016 6.064819 5.600012 6.280924 5.972253 23 H 3.692209 2.947459 2.616857 4.001425 4.797959 24 H 3.870769 3.409812 5.284422 6.529706 7.158228 25 H 3.396863 3.881207 6.261040 7.460939 8.414352 26 H 2.145387 3.390739 6.882536 8.121433 9.257151 27 H 1.083109 2.141177 6.641529 7.937491 8.989949 28 H 2.157770 1.082242 5.704792 7.042731 7.800897 29 H 5.297799 4.945358 1.084516 2.148639 3.386633 30 H 7.755017 7.397226 2.145167 1.083269 2.149710 31 H 9.398239 8.739607 3.382865 2.145545 1.084168 32 H 9.199195 8.243895 3.865756 3.395544 2.151061 33 H 7.243607 6.135718 3.395670 3.873889 3.395864 34 H 6.327878 5.345110 8.067601 9.091635 9.410553 35 H 6.140995 5.053523 8.418119 9.551965 9.827255 36 H 4.800120 3.915024 7.708721 8.899319 9.405081 37 H 7.115889 5.868342 4.680231 5.294096 5.030215 38 H 7.400544 6.051587 5.544248 6.254867 5.885256 39 H 8.460252 7.134295 6.383951 6.898037 6.420092 16 17 18 19 20 16 C 0.000000 17 C 1.383599 0.000000 18 C 8.419408 7.254312 0.000000 19 O 6.009736 4.965350 3.172401 0.000000 20 C 5.268681 4.367882 4.280044 3.987395 0.000000 21 N 5.613745 4.561686 3.227091 2.960556 1.170419 22 C 4.880037 3.969091 4.517665 1.393795 4.212797 23 H 4.577513 3.441758 5.840194 5.146092 2.956389 24 H 6.729453 5.533775 7.040627 6.720112 5.801551 25 H 8.345515 7.297658 8.276803 8.615677 6.755356 26 H 9.327000 8.277021 7.688423 8.799811 6.334589 27 H 8.935445 7.814097 5.568133 7.192646 4.756364 28 H 7.425091 6.177715 3.473656 4.749125 3.231017 29 H 3.866587 3.400426 7.568703 6.594702 3.626667 30 H 3.397560 3.873950 9.495567 8.008315 5.372316 31 H 2.148776 3.385862 10.072759 7.875026 6.390046 32 H 1.083459 2.140647 8.944015 6.274303 6.095547 33 H 2.153805 1.083338 6.871320 4.340579 4.640101 34 H 8.768719 7.707662 1.094990 3.479114 4.513458 35 H 9.031555 7.827792 1.094666 3.442386 5.259514 36 H 8.830510 7.635454 1.095721 4.075427 4.299177 37 H 4.058385 3.221746 4.841477 2.080714 3.497440 38 H 4.669528 3.665957 5.057212 2.069435 4.733147 39 H 5.293877 4.606359 5.144015 2.046033 5.067011 21 22 23 24 25 21 N 0.000000 22 C 3.453042 0.000000 23 H 3.280717 5.046670 0.000000 24 H 5.703587 6.787222 3.176051 0.000000 25 H 6.925659 8.820103 4.337101 2.476054 0.000000 26 H 6.597152 9.270393 4.877374 4.285193 2.476057 27 H 4.867508 7.903886 4.474285 4.953865 4.291428 28 H 2.846722 5.529493 3.342298 4.298048 4.963377 29 H 4.491215 6.186953 2.345587 5.039429 5.622115 30 H 6.284545 7.266760 4.674346 7.181490 7.803477 31 H 7.026330 6.794007 5.861620 8.179520 9.372521 32 H 6.324610 5.008602 5.537600 7.504496 9.261382 33 H 4.556569 3.267643 3.779762 5.476324 7.502449 34 H 3.550908 4.789255 6.518729 8.012768 9.190778 35 H 4.155824 4.826072 6.521108 7.323903 8.676924 36 H 3.405260 5.352922 5.728734 6.792836 7.732777 37 H 2.995275 1.101211 4.472987 6.647868 8.535493 38 H 4.007085 1.100478 4.899551 6.230592 8.430620 39 H 4.346390 1.096341 6.086498 7.842024 9.907562 26 27 28 29 30 26 H 0.000000 27 H 2.473197 0.000000 28 H 4.292071 2.481251 0.000000 29 H 6.008971 5.851136 5.268436 0.000000 30 H 8.320964 8.245427 7.632003 2.476139 0.000000 31 H 10.218139 9.988907 8.852564 4.282425 2.474289 32 H 10.328085 9.898622 8.255641 4.949981 4.290442 33 H 8.566297 8.010527 6.136249 4.285573 4.957115 34 H 8.460837 6.216636 4.281865 8.018115 9.788877 35 H 8.223750 6.213212 4.124211 8.398416 10.345775 36 H 6.898226 4.683341 2.881648 7.487224 9.564462 37 H 8.924832 7.605328 5.381402 5.293481 6.247743 38 H 9.160293 8.038534 5.677218 6.184339 7.298498 39 H 10.355975 8.932637 6.551941 7.047230 7.871393 31 32 33 34 35 31 H 0.000000 32 H 2.473984 0.000000 33 H 4.290878 2.484038 0.000000 34 H 10.318871 9.256867 7.369003 0.000000 35 H 10.801817 9.485244 7.318432 1.761281 0.000000 36 H 10.396953 9.456362 7.353735 1.761979 1.763439 37 H 5.853191 4.307100 2.767525 5.058044 5.358094 38 H 6.734400 4.748743 2.758593 5.510328 5.239908 39 H 7.121847 5.222167 3.889933 5.245576 5.372349 36 37 38 39 36 H 0.000000 37 H 5.551246 0.000000 38 H 5.827026 1.773252 0.000000 39 H 6.078144 1.774565 1.772995 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2789346 0.2146023 0.1467732 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2040.9766850582 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2040.9458506032 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46658182 A.U. after 6 cycles Convg = 0.5339D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13583828D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002287 0.000024267 -0.000045622 2 16 0.000291185 -0.000045652 -0.000509664 3 7 0.000079508 0.000073352 -0.000383262 4 6 0.000052886 0.000167340 -0.000246941 5 6 0.000068450 0.000177017 -0.000201305 6 13 -0.000382888 -0.000515496 0.000001888 7 8 0.000011576 0.000017352 -0.000222686 8 6 0.000308206 0.000026058 -0.000112510 9 6 0.000253489 0.000068693 0.000009397 10 6 -0.000123746 0.000105216 0.000212017 11 6 -0.000436380 0.000101075 0.000286879 12 6 -0.000360245 0.000057869 0.000151019 13 6 0.000173942 0.000219477 -0.000109386 14 6 0.000204867 0.000225332 0.000046691 15 6 0.000129276 0.000195447 0.000108671 16 6 0.000019338 0.000136421 -0.000006304 17 6 -0.000010586 0.000124058 -0.000170667 18 6 -0.000139235 -0.000090904 -0.000226278 19 8 -0.000479002 -0.000419082 0.000237776 20 6 0.000573367 -0.000063593 0.000834898 21 7 0.000219459 -0.000424960 0.000194481 22 6 -0.000354297 -0.000221129 0.000146332 23 1 0.000004952 0.000021048 -0.000010999 24 1 0.000048961 -0.000000570 -0.000021654 25 1 0.000041594 0.000005945 -0.000004175 26 1 -0.000014390 0.000011461 0.000025922 27 1 -0.000060658 0.000011358 0.000037012 28 1 -0.000048132 0.000003636 0.000018067 29 1 0.000019747 0.000020718 -0.000012759 30 1 0.000024276 0.000021856 0.000010220 31 1 0.000012836 0.000017978 0.000019801 32 1 -0.000003683 0.000008664 0.000003117 33 1 -0.000007712 0.000006710 -0.000021411 34 1 -0.000002901 -0.000011657 -0.000013434 35 1 -0.000027876 -0.000001251 -0.000026932 36 1 0.000000681 -0.000005207 -0.000033013 37 1 -0.000031369 -0.000025944 0.000003991 38 1 -0.000029914 -0.000005974 0.000006472 39 1 -0.000027866 -0.000016931 0.000024355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000834898 RMS 0.000189458 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000118 Magnitude of corrector gradient = 0.0020515187 Magnitude of analytic gradient = 0.0020493004 Magnitude of difference = 0.0000213219 Angle between gradients (degrees)= 0.5926 Pt 83 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17201 NET REACTION COORDINATE UP TO THIS POINT = 7.23729 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.863926 -1.400969 -0.610354 2 16 0 1.174342 -0.021589 -1.532408 3 7 0 -0.487319 -0.010120 -1.213266 4 6 0 -1.000804 -0.785771 -0.334167 5 6 0 -2.432670 -0.796672 -0.063146 6 13 0 1.238752 2.526622 0.445050 7 8 0 1.741368 1.218056 -0.842973 8 6 0 1.750338 -2.656216 -1.201198 9 6 0 2.286662 -3.757009 -0.549681 10 6 0 2.940850 -3.588940 0.666669 11 6 0 3.054092 -2.327211 1.238327 12 6 0 2.509605 -1.217482 0.603336 13 6 0 -2.921345 -1.677726 0.903355 14 6 0 -4.282450 -1.739793 1.162774 15 6 0 -5.154883 -0.916882 0.461225 16 6 0 -4.670058 -0.024429 -0.492933 17 6 0 -3.313422 0.038573 -0.757431 18 6 0 2.923239 3.224098 1.123764 19 8 0 0.119097 3.589034 -0.313765 20 6 0 -0.247301 0.615106 2.320373 21 7 0 0.329076 1.377851 1.644914 22 6 0 -1.201686 3.391461 -0.712310 23 1 0 -0.397467 -1.492104 0.242839 24 1 0 1.251996 -2.772641 -2.158401 25 1 0 2.203698 -4.740707 -0.995682 26 1 0 3.369423 -4.448185 1.169133 27 1 0 3.563487 -2.201941 2.185944 28 1 0 2.584549 -0.230666 1.041229 29 1 0 -2.229692 -2.300157 1.460475 30 1 0 -4.660899 -2.422980 1.913439 31 1 0 -6.219335 -0.964965 0.661362 32 1 0 -5.355295 0.621043 -1.029311 33 1 0 -2.917325 0.727264 -1.493941 34 1 0 2.758323 3.952228 1.924769 35 1 0 3.495007 3.731491 0.340198 36 1 0 3.563376 2.434589 1.533077 37 1 0 -1.762463 2.754123 -0.010866 38 1 0 -1.258846 2.916477 -1.703355 39 1 0 -1.721066 4.354912 -0.775510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796774 0.000000 3 N 2.797556 1.692071 0.000000 4 C 2.943030 2.598272 1.279889 0.000000 5 C 4.373254 3.971149 2.392871 1.457331 0.000000 6 Al 4.114692 3.226123 3.487749 4.073664 4.978141 7 O 2.632189 1.527599 2.571494 3.434198 4.699985 8 C 1.391994 2.717118 3.465412 3.437890 4.717057 9 C 2.394434 4.019499 4.708981 4.436456 5.592174 10 C 2.752775 4.547799 5.300420 4.939237 6.099517 11 C 2.385800 4.065259 4.890892 4.614213 5.843025 12 C 1.386943 2.788277 3.706659 3.658996 5.004734 13 C 5.026602 5.044837 3.631181 2.452656 1.396131 14 C 6.405992 6.323987 4.800037 3.730977 2.411232 15 C 7.116622 6.695911 5.041060 4.231574 2.774862 16 C 6.678443 5.936121 4.244336 3.750770 2.405615 17 C 5.375765 4.554584 2.863042 2.491364 1.398353 18 C 5.051787 4.544048 5.249170 5.796786 6.801552 19 O 5.294575 3.954141 3.759089 4.515917 5.080231 20 C 4.136544 4.155763 3.596543 3.094642 3.528473 21 N 3.894077 3.573273 3.280573 3.219721 3.908102 22 C 5.689970 4.238747 3.511699 4.199120 4.413298 23 H 2.418707 2.790072 2.079565 1.093553 2.172396 24 H 2.156941 2.822443 3.398532 3.514340 4.676677 25 H 3.379020 4.859807 5.446777 5.133026 6.157999 26 H 3.836485 5.631292 6.344029 5.896784 6.965367 27 H 3.368879 4.928294 5.724311 5.402708 6.556454 28 H 2.148635 2.942109 3.816774 3.880028 5.168414 29 H 4.674888 5.073132 3.927979 2.650334 2.150137 30 H 7.070176 7.189617 5.746038 4.596573 3.393637 31 H 8.194296 7.769753 6.105896 5.315662 3.859024 32 H 7.508743 6.580444 4.912168 4.628600 3.388971 33 H 5.307586 4.159808 2.554886 2.703221 2.145797 34 H 5.990285 5.500208 6.006801 6.456196 7.310970 35 H 5.468649 4.793511 5.680830 6.408802 7.470228 36 H 4.711043 4.597552 5.470570 5.889741 6.995824 37 H 5.547510 4.317926 3.273040 3.635312 3.613870 38 H 5.439365 3.818620 3.066008 3.955742 4.225591 39 H 6.783038 5.301891 4.557111 5.209624 5.249063 6 7 8 9 10 6 Al 0.000000 7 O 1.903673 0.000000 8 C 5.462020 3.890808 0.000000 9 C 6.447606 5.013446 1.387034 0.000000 10 C 6.351877 5.179284 2.403376 1.391300 0.000000 11 C 5.242561 4.315550 2.785553 2.414590 1.389812 12 C 3.957074 2.934934 2.429565 2.797919 2.411181 13 C 5.932369 5.759870 5.216436 5.792933 6.170420 14 C 7.014350 7.004161 6.543907 7.082012 7.472719 15 C 7.261994 7.336019 7.312388 8.029001 8.527778 16 C 6.503977 6.540083 6.974914 7.895020 8.483887 17 C 5.325283 5.191281 5.753302 6.768349 7.369045 18 C 1.945410 3.047799 6.431115 7.207046 6.828377 19 O 1.719927 2.921192 6.515492 7.662790 7.774757 20 C 3.062529 3.784853 5.205149 5.811503 5.529289 21 N 1.893900 2.865254 5.137512 5.917362 5.696256 22 C 2.836048 3.660919 6.747433 7.955856 8.233357 23 H 4.343761 3.619194 2.837863 3.600338 3.964935 24 H 5.904263 4.230307 1.085420 2.151161 3.391104 25 H 7.471339 5.978622 2.143100 1.083264 2.152526 26 H 7.328846 6.229399 3.383941 2.145790 1.083719 27 H 5.549271 4.918417 3.868670 3.395904 2.149335 28 H 3.125578 2.521897 3.407005 3.880055 3.397830 29 H 6.029841 5.783858 4.801241 5.153698 5.387540 30 H 7.839682 7.864094 7.131573 7.491009 7.791052 31 H 8.237782 8.390555 8.357341 9.034054 9.528602 32 H 7.020430 7.124168 7.826876 8.820255 9.456549 33 H 4.926495 4.729489 5.772410 6.934106 7.590525 34 H 2.555585 4.021230 7.379651 8.110346 7.647571 35 H 2.559959 3.285194 6.798719 7.637383 7.348631 36 H 2.568296 3.231915 6.056374 6.656108 6.117279 37 H 3.044160 3.915193 6.559606 7.686389 7.925569 38 H 3.317474 3.553334 6.353130 7.644410 8.097833 39 H 3.686860 4.672566 7.835035 9.050754 9.322989 11 12 13 14 15 11 C 0.000000 12 C 1.389669 0.000000 13 C 6.019957 5.458667 0.000000 14 C 7.360409 6.835041 1.386996 0.000000 15 C 8.365417 7.671697 2.400637 1.389422 0.000000 16 C 8.243942 7.360213 2.782268 2.415384 1.393537 17 C 7.079917 6.110401 2.420252 2.790840 2.406033 18 C 5.554033 4.491055 7.631227 8.750068 9.101799 19 O 6.784183 5.445934 6.201970 7.067544 6.979882 20 C 4.552719 3.729226 3.796779 4.813316 5.466973 21 N 4.617197 3.546173 4.522355 5.587337 6.061414 22 C 7.390524 6.061927 5.591445 6.271907 5.963789 23 H 3.688044 2.942183 2.615472 4.000090 4.797039 24 H 3.870881 3.409881 5.290553 6.536594 7.166197 25 H 3.396900 3.881179 6.265322 7.465556 8.419794 26 H 2.145402 3.390701 6.878941 8.117055 9.253920 27 H 1.083122 2.141139 6.631205 7.925855 8.979756 28 H 2.157503 1.082207 5.694547 7.031921 7.791413 29 H 5.288521 4.936375 1.084521 2.148593 3.386547 30 H 7.745066 7.388215 2.145163 1.083267 2.149716 31 H 9.390691 8.732785 3.382800 2.145530 1.084170 32 H 9.195226 8.240289 3.865702 3.395553 2.151064 33 H 7.242440 6.134507 3.395736 3.874025 3.395962 34 H 6.323768 5.341718 8.062153 9.085826 9.405798 35 H 6.140759 5.052979 8.411085 9.544654 9.820521 36 H 4.798019 3.913116 7.704498 8.894918 9.401557 37 H 7.111937 5.865275 4.671199 5.284226 5.020724 38 H 7.399405 6.050757 5.537647 6.248017 5.878703 39 H 8.456267 7.131014 6.375891 6.889344 6.411897 16 17 18 19 20 16 C 0.000000 17 C 1.383615 0.000000 18 C 8.415747 7.251372 0.000000 19 O 6.002101 4.958306 3.172204 0.000000 20 C 5.280576 4.382507 4.276802 3.989634 0.000000 21 N 5.614991 4.564287 3.226439 2.961392 1.170570 22 C 4.872990 3.962742 4.518205 1.393679 4.220920 23 H 4.577168 3.441846 5.834867 5.137568 2.962943 24 H 6.737743 5.541541 7.037510 6.719899 5.812412 25 H 8.351321 7.303212 8.273326 8.613661 6.759316 26 H 9.325521 8.276657 7.685380 8.795481 6.327950 27 H 8.928001 7.808664 5.565972 7.186637 4.740879 28 H 7.417919 6.172012 3.472308 4.743898 3.220391 29 H 3.866540 3.400476 7.561975 6.583867 3.628782 30 H 3.397611 3.874079 9.488532 7.997069 5.373585 31 H 2.148782 3.385911 10.067211 7.865463 6.396417 32 H 1.083460 2.140662 8.941238 6.268169 6.108357 33 H 2.153864 1.083344 6.870134 4.336174 4.657317 34 H 8.765839 7.705646 1.094979 3.479721 4.508510 35 H 9.026036 7.822860 1.094688 3.441617 5.257168 36 H 8.828416 7.633981 1.095736 4.075122 4.295534 37 H 4.050537 3.215127 4.843972 2.080647 3.507961 38 H 4.663733 3.660380 5.057378 2.069305 4.744462 39 H 5.287251 4.600728 5.143496 2.045967 5.073719 21 22 23 24 25 21 N 0.000000 22 C 3.457508 0.000000 23 H 3.275716 5.040663 0.000000 24 H 5.704697 6.790279 3.182209 0.000000 25 H 6.922695 8.820947 4.342052 2.476073 0.000000 26 H 6.588836 9.267950 4.877078 4.285257 2.476067 27 H 4.854795 7.898917 4.468633 4.953990 4.291515 28 H 2.835299 5.525421 3.334827 4.298251 4.963318 29 H 4.484312 6.178374 2.343637 5.043971 5.625294 30 H 6.278398 7.257303 4.672718 7.187800 7.807531 31 H 7.024091 6.785443 5.860647 8.187768 9.378140 32 H 6.327425 5.002816 5.537491 7.513203 9.267571 33 H 4.562324 3.263788 3.780434 5.483984 7.508119 34 H 3.550631 4.790649 6.513728 8.010316 9.187152 35 H 4.155120 4.825175 6.515119 7.319688 8.673535 36 H 3.404394 5.353800 5.724675 6.788574 7.728404 37 H 3.001711 1.101224 4.467440 6.651615 8.536555 38 H 4.012452 1.100476 4.895429 6.235179 8.433414 39 H 4.350222 1.096352 6.080834 7.845603 9.908710 26 27 28 29 30 26 H 0.000000 27 H 2.473292 0.000000 28 H 4.291835 2.480850 0.000000 29 H 6.004081 5.839253 5.256946 0.000000 30 H 8.315138 8.231868 7.619942 2.476092 0.000000 31 H 10.214447 9.977879 8.842618 4.282356 2.474314 32 H 10.327193 9.892006 8.249465 4.949933 4.290460 33 H 8.567405 8.007666 6.133135 4.285638 4.957250 34 H 8.456439 6.212109 4.278720 8.011753 9.782039 35 H 8.222530 6.214265 4.125418 8.390946 10.337863 36 H 6.895118 4.682270 2.881597 7.482161 9.559255 37 H 8.921989 7.599624 5.377024 5.284780 6.237490 38 H 9.160256 8.036152 5.675292 6.177833 7.291431 39 H 10.353223 8.926871 6.547243 7.039053 7.862117 31 32 33 34 35 31 H 0.000000 32 H 2.473937 0.000000 33 H 4.290949 2.484122 0.000000 34 H 10.313746 9.254954 7.368918 0.000000 35 H 10.794827 9.480416 7.314879 1.761333 0.000000 36 H 10.393185 9.455023 7.353726 1.762033 1.763403 37 H 5.843563 4.300663 2.764303 5.061586 5.359056 38 H 6.727847 4.743863 2.754461 5.511236 5.238271 39 H 7.113376 5.216685 3.886773 5.245817 5.370370 36 37 38 39 36 H 0.000000 37 H 5.554315 0.000000 38 H 5.827567 1.773275 0.000000 39 H 6.078038 1.774519 1.773031 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2790853 0.2146010 0.1469337 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2041.1545436136 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2041.1236917646 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46667539 A.U. after 9 cycles Convg = 0.8951D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13483868D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016968 0.000022626 -0.000039846 2 16 0.000274098 -0.000039037 -0.000472391 3 7 0.000075434 0.000038747 -0.000359166 4 6 0.000059650 0.000162979 -0.000207506 5 6 0.000071801 0.000173596 -0.000159913 6 13 -0.000349088 -0.000460084 -0.000003017 7 8 0.000005606 0.000024583 -0.000208849 8 6 0.000301188 0.000033664 -0.000107427 9 6 0.000242252 0.000068513 0.000021213 10 6 -0.000135319 0.000099596 0.000194545 11 6 -0.000421744 0.000085539 0.000269379 12 6 -0.000337881 0.000051268 0.000125245 13 6 0.000157510 0.000224017 -0.000074033 14 6 0.000186480 0.000229311 0.000048391 15 6 0.000124423 0.000197487 0.000086600 16 6 0.000036881 0.000133572 -0.000014966 17 6 0.000008474 0.000117511 -0.000149805 18 6 -0.000131172 -0.000066853 -0.000202821 19 8 -0.000468017 -0.000399378 0.000237564 20 6 0.000625046 0.000015648 0.000555163 21 7 0.000112006 -0.000531453 0.000283900 22 6 -0.000350387 -0.000244305 0.000161164 23 1 0.000005519 0.000023259 -0.000008897 24 1 0.000053072 0.000002348 -0.000010988 25 1 0.000041976 0.000011643 0.000001220 26 1 -0.000017030 0.000010937 0.000023800 27 1 -0.000064954 0.000007608 0.000024048 28 1 -0.000047728 -0.000002232 0.000012563 29 1 0.000017697 0.000022054 -0.000009035 30 1 0.000022212 0.000023530 0.000009114 31 1 0.000014084 0.000018556 0.000016073 32 1 -0.000000900 0.000008186 0.000001399 33 1 -0.000005469 0.000003184 -0.000018621 34 1 -0.000003481 -0.000010759 -0.000013507 35 1 -0.000029281 -0.000001273 -0.000019698 36 1 -0.000003520 0.000000338 -0.000032833 37 1 -0.000028478 -0.000021988 0.000007645 38 1 -0.000029797 -0.000011186 0.000011545 39 1 -0.000028132 -0.000021750 0.000022744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625046 RMS 0.000177026 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.863980 -1.400952 -0.610387 2 16 0 1.174351 -0.021583 -1.532417 3 7 0 -0.487306 -0.010219 -1.213290 4 6 0 -1.000749 -0.785743 -0.334051 5 6 0 -2.432619 -0.796625 -0.063033 6 13 0 1.238760 2.526652 0.445044 7 8 0 1.741349 1.218083 -0.842980 8 6 0 1.750435 -2.656190 -1.201231 9 6 0 2.286692 -3.756989 -0.549675 10 6 0 2.940763 -3.588943 0.666715 11 6 0 3.053983 -2.327222 1.238360 12 6 0 2.509583 -1.217484 0.603320 13 6 0 -2.921348 -1.677624 0.903487 14 6 0 -4.282468 -1.739681 1.162808 15 6 0 -5.154856 -0.916796 0.461172 16 6 0 -4.669971 -0.024380 -0.492981 17 6 0 -3.313323 0.038591 -0.757401 18 6 0 2.923201 3.224183 1.123786 19 8 0 0.118986 3.588985 -0.313699 20 6 0 -0.247313 0.614823 2.319815 21 7 0 0.329120 1.377819 1.644889 22 6 0 -1.201802 3.391261 -0.712164 23 1 0 -0.397378 -1.491936 0.243082 24 1 0 1.252177 -2.772605 -2.158461 25 1 0 2.203778 -4.740679 -0.995679 26 1 0 3.369255 -4.448198 1.169227 27 1 0 3.563276 -2.201963 2.186014 28 1 0 2.584479 -0.230679 1.041225 29 1 0 -2.229722 -2.300013 1.460683 30 1 0 -4.660964 -2.422830 1.913482 31 1 0 -6.219316 -0.964862 0.661252 32 1 0 -5.355167 0.621080 -1.029423 33 1 0 -2.917179 0.727223 -1.493935 34 1 0 2.758246 3.952271 1.924815 35 1 0 3.494953 3.731629 0.340255 36 1 0 3.563354 2.434679 1.533062 37 1 0 -1.762518 2.754048 -0.010568 38 1 0 -1.258979 2.916077 -1.703107 39 1 0 -1.721236 4.354667 -0.775530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796771 0.000000 3 N 2.797530 1.692062 0.000000 4 C 2.943046 2.598285 1.279891 0.000000 5 C 4.373279 3.971147 2.392858 1.457333 0.000000 6 Al 4.114718 3.226143 3.487849 4.073616 4.978085 7 O 2.632201 1.527607 2.571529 3.434156 4.699934 8 C 1.391981 2.717115 3.465370 3.437963 4.717140 9 C 2.394428 4.019496 4.708899 4.436448 5.592179 10 C 2.752773 4.547797 5.300315 4.939128 6.099410 11 C 2.385781 4.065243 4.890789 4.614054 5.842872 12 C 1.386921 2.788261 3.706603 3.658893 5.004649 13 C 5.026701 5.044883 3.631190 2.452682 1.396129 14 C 6.406074 6.324000 4.800014 3.730987 2.411220 15 C 7.116650 6.695869 5.041004 4.231567 2.774853 16 C 6.678417 5.936036 4.244258 3.750749 2.405610 17 C 5.375720 4.554502 2.862969 2.491335 1.398346 18 C 5.051848 4.544104 5.249270 5.796738 6.801488 19 O 5.294572 3.954145 3.759139 4.515801 5.080069 20 C 4.136060 4.155218 3.595985 3.093906 3.527848 21 N 3.894051 3.573236 3.280608 3.219589 3.907992 22 C 5.689876 4.238681 3.511652 4.198899 4.413012 23 H 2.418766 2.790102 2.079566 1.093549 2.172411 24 H 2.156912 2.822430 3.398518 3.514509 4.676862 25 H 3.379007 4.859802 5.446700 5.133057 6.158049 26 H 3.836482 5.631288 6.343903 5.896640 6.965213 27 H 3.368840 4.928261 5.724179 5.402475 6.556214 28 H 2.148599 2.942077 3.816714 3.879863 5.168264 29 H 4.675045 5.073224 3.928015 2.650370 2.150129 30 H 7.070293 7.189653 5.746026 4.596589 3.393622 31 H 8.194322 7.769702 6.105832 5.315651 3.859011 32 H 7.508681 6.580321 4.912068 4.628568 3.388965 33 H 5.307473 4.159664 2.554773 2.703164 2.145785 34 H 5.990322 5.500245 6.006883 6.456105 7.310857 35 H 5.468745 4.793610 5.680961 6.408797 7.470197 36 H 4.711084 4.597578 5.470633 5.889674 6.995751 37 H 5.547548 4.318026 3.273206 3.635251 3.613733 38 H 5.439086 3.818387 3.065715 3.955309 4.225096 39 H 6.782934 5.301779 4.557021 5.209397 5.248764 6 7 8 9 10 6 Al 0.000000 7 O 1.903668 0.000000 8 C 5.462040 3.890812 0.000000 9 C 6.447617 5.013459 1.387031 0.000000 10 C 6.351886 5.179312 2.403359 1.391278 0.000000 11 C 5.242564 4.315573 2.785510 2.414548 1.389798 12 C 3.957094 2.934954 2.429524 2.797886 2.411173 13 C 5.932335 5.759862 5.216606 5.793023 6.170376 14 C 7.014324 7.004137 6.544049 7.082090 7.472680 15 C 7.261950 7.335950 7.312463 8.029019 8.527700 16 C 6.503903 6.539972 6.974930 7.894982 8.483765 17 C 5.325202 5.191169 5.753301 6.768290 7.368901 18 C 1.945400 3.047848 6.431164 7.207106 6.828463 19 O 1.719923 2.921194 6.515485 7.662765 7.774721 20 C 3.062396 3.784438 5.204641 5.811015 5.528853 21 N 1.893909 2.865205 5.137486 5.917301 5.696159 22 C 2.836022 3.660868 6.747337 7.955720 8.233190 23 H 4.343592 3.619101 2.838067 3.600439 3.964857 24 H 5.904282 4.230293 1.085405 2.151145 3.391069 25 H 7.471348 5.978629 2.143097 1.083254 2.152486 26 H 7.328846 6.229430 3.383924 2.145772 1.083717 27 H 5.549248 4.918429 3.868610 3.395846 2.149303 28 H 3.125583 2.521906 3.406955 3.880013 3.397813 29 H 6.029808 5.783880 4.801488 5.153864 5.387545 30 H 7.839670 7.864092 7.131754 7.491131 7.791052 31 H 8.237737 8.390480 8.357413 9.034074 9.528530 32 H 7.020337 7.124024 7.826850 8.820185 9.456407 33 H 4.926399 4.729331 5.772328 6.933978 7.590335 34 H 2.555573 4.021263 7.379675 8.110373 7.647617 35 H 2.559953 3.285283 6.798805 7.637491 7.348774 36 H 2.568264 3.231932 6.056400 6.656156 6.117369 37 H 3.044168 3.915250 6.559663 7.686373 7.925471 38 H 3.317364 3.553164 6.352843 7.644083 8.097480 39 H 3.686871 4.672494 7.834911 9.050605 9.322835 11 12 13 14 15 11 C 0.000000 12 C 1.389664 0.000000 13 C 6.019859 5.458648 0.000000 14 C 7.360328 6.835033 1.386992 0.000000 15 C 8.365307 7.671652 2.400638 1.389423 0.000000 16 C 8.243791 7.360120 2.782269 2.415379 1.393531 17 C 7.079740 6.110280 2.420245 2.790824 2.406019 18 C 5.554126 4.491143 7.631185 8.750036 9.101745 19 O 6.784143 5.445918 6.201801 7.067359 6.979677 20 C 4.552332 3.728831 3.796282 4.812986 5.466662 21 N 4.617085 3.546108 4.522272 5.587303 6.061389 22 C 7.390352 6.061799 5.591133 6.271571 5.963448 23 H 3.687842 2.942027 2.615537 4.000149 4.797077 24 H 3.870823 3.409825 5.290823 6.536823 7.166350 25 H 3.396845 3.881136 6.265465 7.465684 8.419857 26 H 2.145394 3.390693 6.878836 8.116955 9.253789 27 H 1.083105 2.141118 6.630999 7.925676 8.979563 28 H 2.157495 1.082198 5.694449 7.031844 7.791311 29 H 5.288450 4.936391 1.084519 2.148597 3.386550 30 H 7.745020 7.388243 2.145154 1.083264 2.149715 31 H 9.390589 8.732746 3.382795 2.145527 1.084167 32 H 9.195060 8.240174 3.865703 3.395550 2.151060 33 H 7.242227 6.134339 3.395723 3.874005 3.395945 34 H 6.323821 5.341774 8.062048 9.085738 9.405703 35 H 6.140905 5.053105 8.411074 9.544638 9.820472 36 H 4.798125 3.913202 7.704463 8.894902 9.401517 37 H 7.111807 5.865217 4.670985 5.283991 5.020517 38 H 7.399058 6.050455 5.537138 6.247483 5.878169 39 H 8.456128 7.130913 6.375570 6.888987 6.411513 16 17 18 19 20 16 C 0.000000 17 C 1.383610 0.000000 18 C 8.415661 7.251282 0.000000 19 O 6.001888 4.958116 3.172234 0.000000 20 C 5.280180 4.381977 4.276845 3.989387 0.000000 21 N 5.614940 4.564200 3.226432 2.961330 1.170454 22 C 4.872663 3.962445 4.518216 1.393682 4.220493 23 H 4.577178 3.441833 5.834695 5.137353 2.962056 24 H 6.737833 5.541623 7.037537 6.719903 5.811893 25 H 8.351324 7.303191 8.273374 8.613638 6.758828 26 H 9.325355 8.276474 7.685470 8.795432 6.327527 27 H 8.927779 7.808418 5.566065 7.186569 4.740546 28 H 7.417775 6.171842 3.472408 4.743871 3.220048 29 H 3.866539 3.400464 7.561934 6.583704 3.628267 30 H 3.397603 3.874060 9.488516 7.996885 5.373338 31 H 2.148775 3.385896 10.067157 7.865248 6.396175 32 H 1.083458 2.140658 8.941131 6.267940 6.107995 33 H 2.153856 1.083341 6.870030 4.336005 4.656770 34 H 8.765723 7.705526 1.094975 3.479744 4.508655 35 H 9.025955 7.822788 1.094680 3.441679 5.257156 36 H 8.828332 7.633881 1.095727 4.075121 4.295583 37 H 4.050391 3.215037 4.843939 2.080640 3.507537 38 H 4.663213 3.659866 5.057360 2.069311 4.743748 39 H 5.286863 4.600389 5.143558 2.045965 5.073465 21 22 23 24 25 21 N 0.000000 22 C 3.457365 0.000000 23 H 3.275417 5.040359 0.000000 24 H 5.704693 6.790216 3.182539 0.000000 25 H 6.922641 8.820817 4.342220 2.476069 0.000000 26 H 6.588714 9.267757 4.876961 4.285223 2.476025 27 H 4.854629 7.898707 4.468322 4.953915 4.291443 28 H 2.835193 5.525283 3.334557 4.298186 4.963266 29 H 4.484200 6.178065 2.343720 5.044320 5.625521 30 H 6.278376 7.256961 4.672789 7.188066 7.807709 31 H 7.024080 6.785096 5.860685 8.187913 9.378205 32 H 6.327378 5.002499 5.537488 7.513243 9.267537 33 H 4.562230 3.263554 3.780383 5.483969 7.508023 34 H 3.550608 4.790655 6.513493 8.010328 9.187170 35 H 4.155117 4.825241 6.515007 7.319747 8.673630 36 H 3.404369 5.353765 5.724487 6.788571 7.728437 37 H 3.001582 1.101218 4.467250 6.651746 8.536561 38 H 4.012154 1.100471 4.894956 6.234931 8.433093 39 H 4.350174 1.096347 6.080538 7.845488 9.908558 26 27 28 29 30 26 H 0.000000 27 H 2.473272 0.000000 28 H 4.291821 2.480836 0.000000 29 H 6.004014 5.839053 5.256864 0.000000 30 H 8.315073 8.231717 7.619895 2.476095 0.000000 31 H 10.214321 9.977696 8.842523 4.282357 2.474310 32 H 10.327012 9.891776 8.249306 4.949932 4.290454 33 H 8.567185 8.007400 6.132932 4.285618 4.957228 34 H 8.456484 6.212157 4.278785 8.011635 9.781959 35 H 8.222686 6.214420 4.125556 8.390946 10.337862 36 H 6.895220 4.682392 2.881707 7.482130 9.559263 37 H 8.921847 7.599414 5.376918 5.284543 6.237229 38 H 9.159881 8.035779 5.674999 6.177339 7.290895 39 H 10.353048 8.926713 6.547150 7.038748 7.861759 31 32 33 34 35 31 H 0.000000 32 H 2.473934 0.000000 33 H 4.290932 2.484114 0.000000 34 H 10.313652 9.254828 7.368802 0.000000 35 H 10.794771 9.480304 7.314790 1.761321 0.000000 36 H 10.393149 9.454918 7.353599 1.762031 1.763391 37 H 5.843345 4.300552 2.764352 5.061497 5.359080 38 H 6.727319 4.743376 2.753990 5.511227 5.238352 39 H 7.112978 5.216281 3.886481 5.245908 5.370455 36 37 38 39 36 H 0.000000 37 H 5.554250 0.000000 38 H 5.827472 1.773272 0.000000 39 H 6.078062 1.774500 1.773026 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2790952 0.2146064 0.1469367 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2041.1802104858 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2041.1493569376 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46667558 A.U. after 6 cycles Convg = 0.7035D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13483571D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012234 0.000025401 -0.000046546 2 16 0.000276595 -0.000039711 -0.000477361 3 7 0.000075474 0.000044334 -0.000360744 4 6 0.000059986 0.000161902 -0.000204982 5 6 0.000074048 0.000172658 -0.000165125 6 13 -0.000351617 -0.000461805 -0.000001794 7 8 0.000003942 0.000022490 -0.000207791 8 6 0.000300595 0.000028753 -0.000110056 9 6 0.000238121 0.000066907 0.000009647 10 6 -0.000130149 0.000096222 0.000202796 11 6 -0.000420788 0.000091502 0.000272018 12 6 -0.000336353 0.000053339 0.000138194 13 6 0.000161418 0.000223419 -0.000075590 14 6 0.000185539 0.000229812 0.000050623 15 6 0.000124176 0.000196102 0.000090106 16 6 0.000034093 0.000134828 -0.000016404 17 6 0.000008857 0.000117980 -0.000153613 18 6 -0.000135093 -0.000066469 -0.000204407 19 8 -0.000468724 -0.000397865 0.000234962 20 6 0.000505579 -0.000141406 0.000707221 21 7 0.000232472 -0.000372635 0.000139266 22 6 -0.000348758 -0.000242100 0.000164066 23 1 0.000004687 0.000019797 -0.000010274 24 1 0.000047438 0.000000203 -0.000019768 25 1 0.000038897 0.000006111 -0.000003563 26 1 -0.000015590 0.000010276 0.000024629 27 1 -0.000058571 0.000009894 0.000033976 28 1 -0.000044656 0.000002766 0.000016320 29 1 0.000017694 0.000021281 -0.000008227 30 1 0.000021044 0.000022171 0.000010161 31 1 0.000011555 0.000017887 0.000016349 32 1 -0.000001621 0.000008469 0.000000881 33 1 -0.000005155 0.000005382 -0.000019522 34 1 -0.000003958 -0.000009820 -0.000011477 35 1 -0.000026181 0.000001066 -0.000023491 36 1 0.000000219 -0.000002942 -0.000030150 37 1 -0.000029444 -0.000025511 0.000008991 38 1 -0.000029632 -0.000012335 0.000008908 39 1 -0.000028373 -0.000018353 0.000021768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000707221 RMS 0.000175268 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000047 Magnitude of corrector gradient = 0.0018936597 Magnitude of analytic gradient = 0.0018958176 Magnitude of difference = 0.0000549871 Angle between gradients (degrees)= 1.6616 Pt 84 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.864020 -1.400938 -0.610410 2 16 0 1.174359 -0.021578 -1.532425 3 7 0 -0.487295 -0.010289 -1.213297 4 6 0 -1.000708 -0.785734 -0.333967 5 6 0 -2.432579 -0.796593 -0.062948 6 13 0 1.238769 2.526683 0.445034 7 8 0 1.741332 1.218102 -0.842985 8 6 0 1.750490 -2.656173 -1.201260 9 6 0 2.286700 -3.756981 -0.549681 10 6 0 2.940704 -3.588951 0.666746 11 6 0 3.053923 -2.327230 1.238388 12 6 0 2.509579 -1.217482 0.603319 13 6 0 -2.921351 -1.677547 0.903591 14 6 0 -4.282487 -1.739596 1.162840 15 6 0 -5.154840 -0.916735 0.461130 16 6 0 -4.669907 -0.024346 -0.493022 17 6 0 -3.313248 0.038603 -0.757381 18 6 0 2.923178 3.224256 1.123810 19 8 0 0.118910 3.588961 -0.313658 20 6 0 -0.247345 0.614590 2.319456 21 7 0 0.329148 1.377802 1.644824 22 6 0 -1.201882 3.391114 -0.712052 23 1 0 -0.397327 -1.491879 0.243215 24 1 0 1.252251 -2.772584 -2.158499 25 1 0 2.203780 -4.740669 -0.995687 26 1 0 3.369154 -4.448216 1.169275 27 1 0 3.563195 -2.201980 2.186053 28 1 0 2.584489 -0.230678 1.041220 29 1 0 -2.229757 -2.299915 1.460851 30 1 0 -4.661028 -2.422726 1.913508 31 1 0 -6.219312 -0.964804 0.661149 32 1 0 -5.355073 0.621097 -1.029521 33 1 0 -2.917064 0.727201 -1.493923 34 1 0 2.758177 3.952316 1.924858 35 1 0 3.494947 3.731745 0.340321 36 1 0 3.563341 2.434763 1.533091 37 1 0 -1.762540 2.753990 -0.010331 38 1 0 -1.259067 2.915768 -1.702917 39 1 0 -1.721352 4.354490 -0.775561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796769 0.000000 3 N 2.797510 1.692059 0.000000 4 C 2.943053 2.598298 1.279894 0.000000 5 C 4.373295 3.971147 2.392845 1.457335 0.000000 6 Al 4.114743 3.226163 3.487919 4.073598 4.978052 7 O 2.632207 1.527610 2.571547 3.434129 4.699892 8 C 1.391980 2.717111 3.465333 3.437998 4.717188 9 C 2.394428 4.019493 4.708836 4.436428 5.592173 10 C 2.752776 4.547799 5.300241 4.939046 6.099335 11 C 2.385779 4.065242 4.890726 4.613950 5.842776 12 C 1.386918 2.788261 3.706570 3.658828 5.004597 13 C 5.026777 5.044923 3.631197 2.452703 1.396129 14 C 6.406142 6.324018 4.800001 3.731000 2.411218 15 C 7.116674 6.695844 5.040965 4.231567 2.774851 16 C 6.678397 5.935976 4.244200 3.750738 2.405611 17 C 5.375684 4.554440 2.862911 2.491315 1.398345 18 C 5.051906 4.544160 5.249350 5.796724 6.801453 19 O 5.294578 3.954157 3.759180 4.515740 5.079964 20 C 4.135738 4.154869 3.595607 3.093399 3.527398 21 N 3.894010 3.573172 3.280584 3.219475 3.907892 22 C 5.689802 4.238632 3.511612 4.198747 4.412804 23 H 2.418809 2.790139 2.079574 1.093548 2.172420 24 H 2.156908 2.822422 3.398485 3.514586 4.676949 25 H 3.379006 4.859796 5.446626 5.133043 6.158049 26 H 3.836484 5.631290 6.343820 5.896542 6.965116 27 H 3.368838 4.928262 5.724120 5.402356 6.556098 28 H 2.148596 2.942080 3.816710 3.879802 5.168212 29 H 4.675178 5.073315 3.928056 2.650411 2.150134 30 H 7.070394 7.189695 5.746026 4.596611 3.393623 31 H 8.194348 7.769673 6.105790 5.315652 3.859010 32 H 7.508635 6.580230 4.911994 4.628550 3.388965 33 H 5.307385 4.159554 2.554686 2.703126 2.145778 34 H 5.990361 5.500283 6.006940 6.456052 7.310776 35 H 5.468844 4.793719 5.681091 6.408837 7.470210 36 H 4.711145 4.597633 5.470701 5.889655 6.995717 37 H 5.547564 4.318093 3.273319 3.635213 3.613636 38 H 5.438860 3.818198 3.065480 3.954983 4.224719 39 H 6.782855 5.301694 4.556951 5.209245 5.248554 6 7 8 9 10 6 Al 0.000000 7 O 1.903667 0.000000 8 C 5.462064 3.890817 0.000000 9 C 6.447640 5.013472 1.387030 0.000000 10 C 6.351907 5.179338 2.403357 1.391276 0.000000 11 C 5.242582 4.315598 2.785502 2.414542 1.389796 12 C 3.957119 2.934973 2.429517 2.797881 2.411173 13 C 5.932320 5.759855 5.216724 5.793086 6.170352 14 C 7.014317 7.004121 6.544150 7.082146 7.472664 15 C 7.261930 7.335901 7.312508 8.029026 8.527652 16 C 6.503856 6.539888 6.974928 7.894945 8.483682 17 C 5.325147 5.191081 5.753285 6.768236 7.368799 18 C 1.945400 3.047901 6.431221 7.207174 6.828544 19 O 1.719921 2.921200 6.515488 7.662759 7.774711 20 C 3.062367 3.784190 5.204294 5.810677 5.528550 21 N 1.893894 2.865129 5.137448 5.917251 5.696095 22 C 2.835994 3.660824 6.747259 7.955616 8.233068 23 H 4.343545 3.619073 2.838170 3.600469 3.964788 24 H 5.904303 4.230290 1.085404 2.151143 3.391067 25 H 7.471368 5.978639 2.143095 1.083254 2.152485 26 H 7.328867 6.229459 3.383921 2.145769 1.083717 27 H 5.549266 4.918456 3.868601 3.395837 2.149297 28 H 3.125611 2.521925 3.406948 3.880007 3.397810 29 H 6.029810 5.783913 4.801679 5.153995 5.387567 30 H 7.839686 7.864102 7.131890 7.491226 7.791074 31 H 8.237728 8.390433 8.357455 9.034081 9.528487 32 H 7.020279 7.123916 7.826815 8.820120 9.456307 33 H 4.926320 4.729203 5.772256 6.933877 7.590198 34 H 2.555564 4.021300 7.379713 8.110419 7.647671 35 H 2.559977 3.285389 6.798905 7.637604 7.348900 36 H 2.568259 3.231983 6.056462 6.656234 6.117464 37 H 3.044155 3.915276 6.559693 7.686351 7.925392 38 H 3.317268 3.553020 6.352608 7.643821 8.097206 39 H 3.686875 4.672436 7.834814 9.050496 9.322729 11 12 13 14 15 11 C 0.000000 12 C 1.389663 0.000000 13 C 6.019807 5.458647 0.000000 14 C 7.360294 6.835044 1.386993 0.000000 15 C 8.365251 7.671636 2.400642 1.389424 0.000000 16 C 8.243701 7.360065 2.782274 2.415379 1.393530 17 C 7.079627 6.110202 2.420245 2.790818 2.406014 18 C 5.554208 4.491215 7.631166 8.750026 9.101721 19 O 6.784133 5.445919 6.201693 7.067239 6.979544 20 C 4.552074 3.728571 3.795903 4.812725 5.466429 21 N 4.617018 3.546056 4.522205 5.587276 6.061366 22 C 7.390233 6.061708 5.590903 6.271325 5.963203 23 H 3.687724 2.941951 2.615581 4.000192 4.797104 24 H 3.870815 3.409818 5.290979 6.536948 7.166411 25 H 3.396840 3.881132 6.265536 7.465745 8.419863 26 H 2.145397 3.390696 6.878783 8.116913 9.253719 27 H 1.083104 2.141118 6.630918 7.925622 8.979496 28 H 2.157492 1.082197 5.694440 7.031855 7.791303 29 H 5.288431 4.936429 1.084519 2.148597 3.386553 30 H 7.745023 7.388290 2.145158 1.083265 2.149712 31 H 9.390543 8.732739 3.382799 2.145528 1.084167 32 H 9.194959 8.240103 3.865707 3.395550 2.151061 33 H 7.242082 6.134222 3.395719 3.873998 3.395939 34 H 6.323875 5.341823 8.061971 9.085674 9.405636 35 H 6.141027 5.053214 8.411100 9.544663 9.820478 36 H 4.798222 3.913283 7.704453 8.894907 9.401506 37 H 7.111710 5.865165 4.670826 5.283822 5.020378 38 H 7.398797 6.050222 5.536752 6.247083 5.877774 39 H 8.456041 7.130846 6.375345 6.888737 6.411245 16 17 18 19 20 16 C 0.000000 17 C 1.383608 0.000000 18 C 8.415611 7.251226 0.000000 19 O 6.001744 4.957987 3.172261 0.000000 20 C 5.279899 4.381604 4.276932 3.989275 0.000000 21 N 5.614887 4.564109 3.226428 2.961262 1.170456 22 C 4.872426 3.962227 4.518224 1.393684 4.220221 23 H 4.577186 3.441825 5.834650 5.137270 2.961500 24 H 6.737847 5.541632 7.037588 6.719907 5.811525 25 H 8.351284 7.303139 8.273442 8.613628 6.758475 26 H 9.325254 8.276355 7.685558 8.795419 6.327242 27 H 8.927681 7.808295 5.566149 7.186560 4.740366 28 H 7.417731 6.171773 3.472478 4.743882 3.219884 29 H 3.866544 3.400466 7.561931 6.583614 3.627878 30 H 3.397602 3.874056 9.488531 7.996779 5.373145 31 H 2.148774 3.385892 10.067145 7.865119 6.396004 32 H 1.083458 2.140657 8.941069 6.267789 6.107748 33 H 2.153853 1.083339 6.869952 4.335877 4.656388 34 H 8.765638 7.705436 1.094976 3.479756 4.508800 35 H 9.025936 7.822772 1.094679 3.441758 5.257222 36 H 8.828291 7.633827 1.095727 4.075138 4.295664 37 H 4.050299 3.214981 4.843902 2.080635 3.507244 38 H 4.662826 3.659477 5.057344 2.069312 4.743258 39 H 5.286588 4.600146 5.143608 2.045961 5.073331 21 22 23 24 25 21 N 0.000000 22 C 3.457215 0.000000 23 H 3.275263 5.040184 0.000000 24 H 5.704655 6.790151 3.182694 0.000000 25 H 6.922589 8.820707 4.342266 2.476065 0.000000 26 H 6.588648 9.267624 4.876874 4.285219 2.476022 27 H 4.854568 7.898586 4.468176 4.953906 4.291436 28 H 2.835156 5.525210 3.334467 4.298179 4.963260 29 H 4.484133 6.177850 2.343791 5.044551 5.625666 30 H 6.278381 7.256720 4.672847 7.188221 7.807809 31 H 7.024084 6.784859 5.860715 8.187963 9.378206 32 H 6.327330 5.002277 5.537488 7.513215 9.267467 33 H 4.562117 3.263372 3.780349 5.483917 7.507922 34 H 3.550594 4.790648 6.513400 8.010361 9.187215 35 H 4.155125 4.825321 6.515020 7.319842 8.673744 36 H 3.404358 5.353748 5.724438 6.788625 7.728515 37 H 3.001431 1.101216 4.467158 6.651813 8.536542 38 H 4.011874 1.100472 4.894627 6.234711 8.432824 39 H 4.350113 1.096347 6.080376 7.845382 9.908433 26 27 28 29 30 26 H 0.000000 27 H 2.473271 0.000000 28 H 4.291820 2.480834 0.000000 29 H 6.004001 5.838990 5.256881 0.000000 30 H 8.315066 8.231698 7.619940 2.476098 0.000000 31 H 10.214257 9.977644 8.842529 4.282358 2.474306 32 H 10.326897 9.891673 8.249251 4.949936 4.290453 33 H 8.567036 8.007251 6.132827 4.285617 4.957222 34 H 8.456544 6.212216 4.278834 8.011565 9.781917 35 H 8.222819 6.214538 4.125651 8.390992 10.337910 36 H 6.895323 4.682493 2.881782 7.482137 9.559298 37 H 8.921745 7.599289 5.376864 5.284375 6.237049 38 H 9.159595 8.035524 5.674799 6.176975 7.290500 39 H 10.352936 8.926639 6.547116 7.038545 7.861517 31 32 33 34 35 31 H 0.000000 32 H 2.473936 0.000000 33 H 4.290928 2.484113 0.000000 34 H 10.313600 9.254739 7.368703 0.000000 35 H 10.794784 9.480267 7.314754 1.761318 0.000000 36 H 10.393154 9.454865 7.353518 1.762026 1.763389 37 H 5.843213 4.300497 2.764389 5.061405 5.359117 38 H 6.726937 4.743020 2.753626 5.511209 5.238444 39 H 7.112712 5.215999 3.886257 5.245968 5.370548 36 37 38 39 36 H 0.000000 37 H 5.554194 0.000000 38 H 5.827412 1.773276 0.000000 39 H 6.078092 1.774507 1.773025 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2791014 0.2146100 0.1469385 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2041.1946343529 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2041.1637796401 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46667561 A.U. after 5 cycles Convg = 0.7399D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13485224D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011794 0.000025538 -0.000045913 2 16 0.000277327 -0.000040322 -0.000478787 3 7 0.000076614 0.000047273 -0.000359208 4 6 0.000059579 0.000159072 -0.000207776 5 6 0.000073575 0.000172275 -0.000166930 6 13 -0.000350895 -0.000461564 -0.000003592 7 8 0.000004463 0.000021868 -0.000208668 8 6 0.000297599 0.000028356 -0.000109946 9 6 0.000236045 0.000065923 0.000008779 10 6 -0.000128805 0.000095978 0.000201958 11 6 -0.000417717 0.000091578 0.000271904 12 6 -0.000334809 0.000053470 0.000139565 13 6 0.000160917 0.000222621 -0.000076398 14 6 0.000185371 0.000229670 0.000050792 15 6 0.000123670 0.000195603 0.000090182 16 6 0.000033039 0.000134252 -0.000016254 17 6 0.000008010 0.000118174 -0.000153987 18 6 -0.000134616 -0.000066427 -0.000203566 19 8 -0.000467365 -0.000396173 0.000233659 20 6 0.000510835 -0.000133230 0.000708708 21 7 0.000226183 -0.000381740 0.000147942 22 6 -0.000347788 -0.000240139 0.000162587 23 1 0.000005107 0.000019993 -0.000010554 24 1 0.000047907 0.000000030 -0.000020839 25 1 0.000039489 0.000005926 -0.000003838 26 1 -0.000015656 0.000010633 0.000025212 27 1 -0.000059250 0.000010370 0.000035352 28 1 -0.000045438 0.000003317 0.000016946 29 1 0.000018328 0.000021642 -0.000008769 30 1 0.000021864 0.000022774 0.000010283 31 1 0.000012088 0.000018192 0.000016786 32 1 -0.000001752 0.000008562 0.000000956 33 1 -0.000005345 0.000005891 -0.000020284 34 1 -0.000004343 -0.000010024 -0.000011999 35 1 -0.000026426 0.000000999 -0.000024243 36 1 0.000000158 -0.000003125 -0.000030543 37 1 -0.000030431 -0.000026075 0.000008973 38 1 -0.000030368 -0.000012354 0.000009228 39 1 -0.000028958 -0.000018807 0.000022282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000708708 RMS 0.000175275 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000070 Magnitude of corrector gradient = 0.0018904586 Magnitude of analytic gradient = 0.0018958910 Magnitude of difference = 0.0000325901 Angle between gradients (degrees)= 0.9725 Pt 84 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.863997 -1.400947 -0.610395 2 16 0 1.174354 -0.021581 -1.532417 3 7 0 -0.487299 -0.010231 -1.213270 4 6 0 -1.000740 -0.785759 -0.334034 5 6 0 -2.432606 -0.796616 -0.062999 6 13 0 1.238764 2.526665 0.445039 7 8 0 1.741346 1.218090 -0.842985 8 6 0 1.750448 -2.656184 -1.201236 9 6 0 2.286687 -3.756988 -0.549676 10 6 0 2.940744 -3.588950 0.666719 11 6 0 3.053974 -2.327228 1.238360 12 6 0 2.509593 -1.217485 0.603314 13 6 0 -2.921353 -1.677601 0.903526 14 6 0 -4.282480 -1.739654 1.162819 15 6 0 -5.154854 -0.916777 0.461155 16 6 0 -4.669950 -0.024370 -0.492996 17 6 0 -3.313297 0.038595 -0.757390 18 6 0 2.923193 3.224210 1.123802 19 8 0 0.118968 3.588983 -0.313688 20 6 0 -0.247323 0.614753 2.319724 21 7 0 0.329120 1.377812 1.644839 22 6 0 -1.201822 3.391215 -0.712130 23 1 0 -0.397381 -1.492013 0.243035 24 1 0 1.252186 -2.772597 -2.158463 25 1 0 2.203761 -4.740678 -0.995678 26 1 0 3.369224 -4.448210 1.169231 27 1 0 3.563272 -2.201974 2.186009 28 1 0 2.584504 -0.230681 1.041213 29 1 0 -2.229740 -2.299987 1.460742 30 1 0 -4.660994 -2.422800 1.913487 31 1 0 -6.219320 -0.964847 0.661209 32 1 0 -5.355135 0.621082 -1.029461 33 1 0 -2.917141 0.727212 -1.493929 34 1 0 2.758217 3.952297 1.924829 35 1 0 3.494962 3.731661 0.340287 36 1 0 3.563341 2.434712 1.533096 37 1 0 -1.762518 2.754038 -0.010485 38 1 0 -1.259001 2.915965 -1.703044 39 1 0 -1.721265 4.354613 -0.775556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796770 0.000000 3 N 2.797524 1.692062 0.000000 4 C 2.943050 2.598292 1.279890 0.000000 5 C 4.373289 3.971150 2.392853 1.457333 0.000000 6 Al 4.114729 3.226149 3.487854 4.073633 4.978078 7 O 2.632203 1.527606 2.571525 3.434163 4.699925 8 C 1.391980 2.717112 3.465360 3.437959 4.717152 9 C 2.394428 4.019494 4.708879 4.436426 5.592173 10 C 2.752773 4.547796 5.300289 4.939097 6.099387 11 C 2.385777 4.065240 4.890764 4.614027 5.842848 12 C 1.386918 2.788261 3.706589 3.658886 5.004642 13 C 5.026735 5.044901 3.631193 2.452690 1.396129 14 C 6.406105 6.324010 4.800011 3.730993 2.411220 15 C 7.116664 6.695863 5.040992 4.231567 2.774853 16 C 6.678413 5.936016 4.244239 3.750745 2.405611 17 C 5.375710 4.554482 2.862949 2.491328 1.398346 18 C 5.051872 4.544128 5.249282 5.796756 6.801479 19 O 5.294578 3.954151 3.759142 4.515808 5.080044 20 C 4.135978 4.155126 3.595864 3.093784 3.527717 21 N 3.894024 3.573189 3.280547 3.219550 3.907937 22 C 5.689851 4.238663 3.511627 4.198869 4.412950 23 H 2.418774 2.790117 2.079564 1.093547 2.172413 24 H 2.156909 2.822425 3.398509 3.514504 4.676876 25 H 3.379007 4.859798 5.446676 5.133028 6.158037 26 H 3.836482 5.631287 6.343874 5.896604 6.965183 27 H 3.368835 4.928258 5.724155 5.402451 6.556189 28 H 2.148595 2.942077 3.816708 3.879870 5.168265 29 H 4.675100 5.073262 3.928030 2.650387 2.150132 30 H 7.070337 7.189672 5.746027 4.596598 3.393624 31 H 8.194337 7.769695 6.105819 5.315653 3.859013 32 H 7.508667 6.580289 4.912043 4.628561 3.388966 33 H 5.307445 4.159627 2.554745 2.703152 2.145784 34 H 5.990343 5.500262 6.006885 6.456113 7.310833 35 H 5.468775 4.793649 5.680994 6.408832 7.470207 36 H 4.711115 4.597608 5.470644 5.889689 6.995740 37 H 5.547558 4.318050 3.273234 3.635265 3.613712 38 H 5.439000 3.818312 3.065620 3.955205 4.224968 39 H 6.782909 5.301747 4.556987 5.209369 5.248705 6 7 8 9 10 6 Al 0.000000 7 O 1.903671 0.000000 8 C 5.462048 3.890813 0.000000 9 C 6.447628 5.013465 1.387030 0.000000 10 C 6.351900 5.179324 2.403355 1.391275 0.000000 11 C 5.242578 4.315584 2.785502 2.414542 1.389797 12 C 3.957110 2.934964 2.429518 2.797883 2.411173 13 C 5.932338 5.759868 5.216643 5.793041 6.170374 14 C 7.014330 7.004140 6.544081 7.082107 7.472682 15 C 7.261950 7.335940 7.312474 8.029017 8.527689 16 C 6.503890 6.539948 6.974923 7.894964 8.483739 17 C 5.325185 5.191142 5.753290 6.768266 7.368867 18 C 1.945402 3.047873 6.431187 7.207135 6.828498 19 O 1.719921 2.921198 6.515488 7.662766 7.774724 20 C 3.062402 3.784382 5.204544 5.810920 5.528772 21 N 1.893895 2.865164 5.137455 5.917275 5.696142 22 C 2.836009 3.660851 6.747307 7.955683 8.233151 23 H 4.343680 3.619151 2.838024 3.600379 3.964812 24 H 5.904285 4.230289 1.085403 2.151143 3.391064 25 H 7.471356 5.978633 2.143096 1.083254 2.152483 26 H 7.328861 6.229443 3.383919 2.145767 1.083717 27 H 5.549265 4.918440 3.868600 3.395837 2.149299 28 H 3.125604 2.521915 3.406948 3.880009 3.397812 29 H 6.029822 5.783905 4.801551 5.153906 5.387560 30 H 7.839687 7.864107 7.131798 7.491162 7.791069 31 H 8.237743 8.390472 8.357423 9.034072 9.528522 32 H 7.020321 7.123990 7.826831 8.820155 9.456374 33 H 4.926375 4.729291 5.772298 6.933938 7.590288 34 H 2.555571 4.021282 7.379696 8.110401 7.647651 35 H 2.559964 3.285322 6.798837 7.637527 7.348813 36 H 2.568264 3.231965 6.056433 6.656196 6.117413 37 H 3.044157 3.915260 6.559674 7.686368 7.925451 38 H 3.317325 3.553106 6.352751 7.643983 8.097380 39 H 3.686871 4.672472 7.834875 9.050568 9.322804 11 12 13 14 15 11 C 0.000000 12 C 1.389663 0.000000 13 C 6.019855 5.458663 0.000000 14 C 7.360333 6.835054 1.386994 0.000000 15 C 8.365302 7.671662 2.400640 1.389423 0.000000 16 C 8.243770 7.360112 2.782272 2.415379 1.393530 17 C 7.079709 6.110262 2.420245 2.790822 2.406017 18 C 5.554160 4.491172 7.631184 8.750039 9.101743 19 O 6.784148 5.445927 6.201778 7.067332 6.979646 20 C 4.552270 3.728772 3.796174 4.812915 5.466601 21 N 4.617075 3.546097 4.522241 5.587288 6.061371 22 C 7.390318 6.061775 5.591066 6.271500 5.963377 23 H 3.687832 2.942051 2.615554 4.000165 4.797085 24 H 3.870814 3.409819 5.290862 6.536851 7.166354 25 H 3.396840 3.881133 6.265477 7.465693 8.419846 26 H 2.145396 3.390695 6.878825 8.116951 9.253773 27 H 1.083103 2.141116 6.630994 7.925684 8.979564 28 H 2.157494 1.082197 5.694470 7.031874 7.791332 29 H 5.288461 4.936423 1.084520 2.148598 3.386553 30 H 7.745041 7.388278 2.145156 1.083265 2.149714 31 H 9.390589 8.732760 3.382798 2.145528 1.084167 32 H 9.195034 8.240160 3.865705 3.395550 2.151060 33 H 7.242183 6.134307 3.395723 3.874002 3.395942 34 H 6.323856 5.341803 8.062029 9.085724 9.405686 35 H 6.140940 5.053136 8.411090 9.544655 9.820484 36 H 4.798167 3.913237 7.704461 8.894905 9.401514 37 H 7.111784 5.865209 4.670946 5.283949 5.020485 38 H 7.398965 6.050372 5.537008 6.247350 5.878039 39 H 8.456108 7.130899 6.375510 6.888920 6.411439 16 17 18 19 20 16 C 0.000000 17 C 1.383609 0.000000 18 C 8.415647 7.251264 0.000000 19 O 6.001850 4.958082 3.172241 0.000000 20 C 5.280104 4.381870 4.276875 3.989369 0.000000 21 N 5.614904 4.564144 3.226434 2.961295 1.170476 22 C 4.872592 3.962378 4.518216 1.393684 4.220420 23 H 4.577178 3.441828 5.834786 5.137419 2.962030 24 H 6.737821 5.541610 7.037558 6.719902 5.811784 25 H 8.351297 7.303161 8.273404 8.613636 6.758723 26 H 9.325325 8.276435 7.685508 8.795435 6.327452 27 H 8.927763 7.808389 5.566099 7.186577 4.740513 28 H 7.417780 6.171835 3.472434 4.743886 3.220029 29 H 3.866542 3.400466 7.561944 6.583692 3.628159 30 H 3.397603 3.874059 9.488531 7.996867 5.373291 31 H 2.148775 3.385895 10.067161 7.865220 6.396136 32 H 1.083458 2.140658 8.941114 6.267900 6.107931 33 H 2.153853 1.083340 6.870008 4.335972 4.656664 34 H 8.765695 7.705495 1.094976 3.479740 4.508704 35 H 9.025957 7.822789 1.094679 3.441711 5.257183 36 H 8.828318 7.633862 1.095727 4.075126 4.295601 37 H 4.050374 3.215030 4.843919 2.080638 3.507453 38 H 4.663084 3.659734 5.057353 2.069314 4.743598 39 H 5.286783 4.600317 5.143574 2.045964 5.073442 21 22 23 24 25 21 N 0.000000 22 C 3.457293 0.000000 23 H 3.275478 5.040375 0.000000 24 H 5.704652 6.790185 3.182477 0.000000 25 H 6.922610 8.820775 4.342139 2.476067 0.000000 26 H 6.588700 9.267716 4.876910 4.285217 2.476019 27 H 4.854634 7.898676 4.468329 4.953904 4.291435 28 H 2.835202 5.525269 3.334619 4.298179 4.963261 29 H 4.484179 6.178007 2.343751 5.044385 5.625558 30 H 6.278381 7.256894 4.672811 7.188104 7.807731 31 H 7.024076 6.785030 5.860695 8.187913 9.378191 32 H 6.327343 5.002434 5.537485 7.513215 9.267498 33 H 4.562165 3.263501 3.780370 5.483936 7.507976 34 H 3.550617 4.790644 6.513582 8.010344 9.187197 35 H 4.155119 4.825273 6.515103 7.319779 8.673668 36 H 3.404366 5.353756 5.724574 6.788602 7.728478 37 H 3.001507 1.101218 4.467306 6.651763 8.536553 38 H 4.012027 1.100473 4.894884 6.234838 8.432987 39 H 4.350142 1.096349 6.080562 7.845443 9.908512 26 27 28 29 30 26 H 0.000000 27 H 2.473271 0.000000 28 H 4.291821 2.480834 0.000000 29 H 6.004019 5.839058 5.256898 0.000000 30 H 8.315083 8.231742 7.619940 2.476097 0.000000 31 H 10.214308 9.977705 8.842551 4.282359 2.474309 32 H 10.326975 9.891757 8.249306 4.949935 4.290454 33 H 8.567135 8.007360 6.132911 4.285620 4.957226 34 H 8.456523 6.212196 4.278815 8.011626 9.781957 35 H 8.222727 6.214449 4.125576 8.390972 10.337890 36 H 6.895266 4.682431 2.881734 7.482138 9.559279 37 H 8.921821 7.599386 5.376915 5.284503 6.237185 38 H 9.159777 8.035692 5.674932 6.177219 7.290765 39 H 10.353018 8.926703 6.547153 7.038699 7.861698 31 32 33 34 35 31 H 0.000000 32 H 2.473935 0.000000 33 H 4.290929 2.484112 0.000000 34 H 10.313642 9.254799 7.368770 0.000000 35 H 10.794788 9.480302 7.314788 1.761319 0.000000 36 H 10.393154 9.454901 7.353576 1.762028 1.763390 37 H 5.843318 4.300548 2.764378 5.061453 5.359093 38 H 6.727195 4.743260 2.753869 5.511214 5.238390 39 H 7.112908 5.216199 3.886415 5.245922 5.370493 36 37 38 39 36 H 0.000000 37 H 5.554222 0.000000 38 H 5.827451 1.773275 0.000000 39 H 6.078071 1.774508 1.773028 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2790969 0.2146075 0.1469370 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2041.1842125506 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2041.1533587083 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46667551 A.U. after 5 cycles Convg = 0.9179D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13483928D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011516 0.000025442 -0.000047470 2 16 0.000275839 -0.000040399 -0.000478151 3 7 0.000076859 0.000047132 -0.000360033 4 6 0.000058992 0.000158042 -0.000208713 5 6 0.000073168 0.000172147 -0.000166064 6 13 -0.000350495 -0.000461916 -0.000003484 7 8 0.000004884 0.000022690 -0.000208157 8 6 0.000299017 0.000028381 -0.000110441 9 6 0.000236576 0.000066150 0.000007986 10 6 -0.000128953 0.000096108 0.000203516 11 6 -0.000419166 0.000091484 0.000272089 12 6 -0.000335449 0.000053780 0.000139281 13 6 0.000160656 0.000222917 -0.000076134 14 6 0.000186223 0.000229842 0.000050680 15 6 0.000123948 0.000195825 0.000090159 16 6 0.000033528 0.000134590 -0.000015996 17 6 0.000008589 0.000118093 -0.000153240 18 6 -0.000135186 -0.000066506 -0.000203931 19 8 -0.000469055 -0.000396615 0.000233565 20 6 0.000529919 -0.000108772 0.000679837 21 7 0.000207249 -0.000406777 0.000172144 22 6 -0.000348358 -0.000241164 0.000162983 23 1 0.000005755 0.000021491 -0.000007247 24 1 0.000047493 0.000000056 -0.000020889 25 1 0.000039101 0.000005918 -0.000003924 26 1 -0.000015526 0.000010393 0.000025268 27 1 -0.000058544 0.000010250 0.000035556 28 1 -0.000044981 0.000003420 0.000016958 29 1 0.000017649 0.000021655 -0.000008689 30 1 0.000021446 0.000022597 0.000010192 31 1 0.000012017 0.000018031 0.000016501 32 1 -0.000001620 0.000008514 0.000000907 33 1 -0.000004902 0.000005813 -0.000019853 34 1 -0.000004203 -0.000009905 -0.000011747 35 1 -0.000026281 0.000001078 -0.000023932 36 1 0.000000352 -0.000003276 -0.000030257 37 1 -0.000029827 -0.000025176 0.000008487 38 1 -0.000029786 -0.000011760 0.000010087 39 1 -0.000028446 -0.000019572 0.000022153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679837 RMS 0.000175244 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000099 Magnitude of corrector gradient = 0.0018971503 Magnitude of analytic gradient = 0.0018955556 Magnitude of difference = 0.0000267769 Angle between gradients (degrees)= 0.8076 Pt 84 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17210 NET REACTION COORDINATE UP TO THIS POINT = 7.40939 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.864168 -1.400579 -0.611070 2 16 0 1.175859 -0.021800 -1.535020 3 7 0 -0.486350 -0.009675 -1.217769 4 6 0 -0.999870 -0.783423 -0.337023 5 6 0 -2.431541 -0.794115 -0.065408 6 13 0 1.236502 2.523689 0.445017 7 8 0 1.741394 1.218335 -0.845247 8 6 0 1.754791 -2.655766 -1.202831 9 6 0 2.290127 -3.756020 -0.549548 10 6 0 2.938866 -3.587551 0.669662 11 6 0 3.047883 -2.325905 1.242306 12 6 0 2.504720 -1.216713 0.605331 13 6 0 -2.919020 -1.674361 0.902424 14 6 0 -4.279782 -1.736312 1.163557 15 6 0 -5.153053 -0.913930 0.462462 16 6 0 -4.669458 -0.022419 -0.493233 17 6 0 -3.313172 0.040303 -0.759621 18 6 0 2.921236 3.223255 1.120841 19 8 0 0.113861 3.584663 -0.311142 20 6 0 -0.239750 0.613012 2.329684 21 7 0 0.331790 1.372876 1.646872 22 6 0 -1.206886 3.387705 -0.709752 23 1 0 -0.396423 -1.488319 0.241632 24 1 0 1.260418 -2.772573 -2.162038 25 1 0 2.210550 -4.739643 -0.996330 26 1 0 3.366526 -4.446407 1.173571 27 1 0 3.553108 -2.200222 2.192093 28 1 0 2.576696 -0.230124 1.044118 29 1 0 -2.226651 -2.296252 1.459262 30 1 0 -4.657276 -2.418884 1.915257 31 1 0 -6.217239 -0.961715 0.664070 32 1 0 -5.355408 0.622551 -1.029302 33 1 0 -2.918004 0.728194 -1.497374 34 1 0 2.757493 3.950581 1.922796 35 1 0 3.490409 3.731864 0.336158 36 1 0 3.563388 2.434177 1.527838 37 1 0 -1.767671 2.749642 -0.008974 38 1 0 -1.264182 2.913895 -1.701343 39 1 0 -1.726216 4.351268 -0.771704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796798 0.000000 3 N 2.797791 1.692258 0.000000 4 C 2.942567 2.597897 1.279884 0.000000 5 C 4.372489 3.971091 2.393126 1.457247 0.000000 6 Al 4.112075 3.225483 3.485830 4.068162 4.972213 7 O 2.632227 1.527597 2.570919 3.432180 4.698030 8 C 1.391991 2.717221 3.467670 3.441431 4.720683 9 C 2.394437 4.019596 4.710674 4.439097 5.594767 10 C 2.752835 4.547901 5.300538 4.938643 6.097941 11 C 2.385878 4.065331 4.889550 4.610622 5.837857 12 C 1.386992 2.788332 3.705016 3.654850 4.999515 13 C 5.024392 5.043821 3.631016 2.452169 1.396126 14 C 6.403916 6.323440 4.800220 3.730624 2.411241 15 C 7.115525 6.696339 5.041723 4.231446 2.774821 16 C 6.678435 5.937429 4.245410 3.750921 2.405582 17 C 5.376157 4.555931 2.864144 2.491682 1.398377 18 C 5.049430 4.542061 5.247150 5.792574 6.796960 19 O 5.292086 3.953770 3.755196 4.507910 5.070815 20 C 4.138726 4.164478 3.610121 3.104696 3.538420 21 N 3.890828 3.575195 3.284353 3.218507 3.906885 22 C 5.689356 4.240668 3.509907 4.192863 4.404836 23 H 2.417659 2.789130 2.079502 1.093558 2.172072 24 H 2.156939 2.822596 3.402418 3.520838 4.684091 25 H 3.379017 4.859920 5.449303 5.137427 6.163020 26 H 3.836546 5.631397 6.344111 5.896164 6.963611 27 H 3.368927 4.928307 5.722140 5.397533 6.549005 28 H 2.148792 2.942397 3.814051 3.873696 5.160578 29 H 4.671542 5.071088 3.927286 2.649581 2.150119 30 H 7.067426 7.188594 5.746021 4.596097 3.393641 31 H 8.193152 7.770286 6.106619 5.315535 3.858982 32 H 7.509345 6.582431 4.913548 4.628901 3.388958 33 H 5.309084 4.162165 2.556475 2.703819 2.145833 34 H 5.987772 5.498898 6.005772 6.452547 7.306926 35 H 5.466614 4.790453 5.677008 6.403405 7.464264 36 H 4.708251 4.594913 5.469109 5.886764 6.992816 37 H 5.547712 4.321352 3.273652 3.630383 3.605846 38 H 5.439665 3.820965 3.063679 3.949860 4.217624 39 H 6.782360 5.303623 4.555663 5.203997 5.241308 6 7 8 9 10 6 Al 0.000000 7 O 1.903587 0.000000 8 C 5.459925 3.890592 0.000000 9 C 6.444690 5.013258 1.387056 0.000000 10 C 6.347895 5.179327 2.403432 1.391300 0.000000 11 C 5.237875 4.315835 2.785604 2.414573 1.389805 12 C 3.952807 2.935354 2.429551 2.797835 2.411119 13 C 5.924627 5.756865 5.219172 5.794544 6.166790 14 C 7.006661 7.001413 6.546851 7.083619 7.468594 15 C 7.255615 7.334170 7.316112 8.031349 8.524690 16 C 6.499488 6.539297 6.979185 7.898024 8.482281 17 C 5.321457 5.190735 5.757558 6.771496 7.368321 18 C 1.945368 3.045855 6.428292 7.204081 6.825757 19 O 1.719815 2.921239 6.513886 7.660196 7.770669 20 C 3.063001 3.790980 5.209775 5.811944 5.523043 21 N 1.894025 2.867320 5.135728 5.913115 5.688377 22 C 2.837280 3.662906 6.748200 7.955349 8.230689 23 H 4.336360 3.616288 2.842029 3.603607 3.964106 24 H 5.903194 4.229967 1.085416 2.151185 3.391151 25 H 7.468751 5.978331 2.143106 1.083264 2.152507 26 H 7.324618 6.229444 3.383987 2.145788 1.083720 27 H 5.543850 4.918768 3.868718 3.395913 2.149366 28 H 3.120661 2.522987 3.407059 3.879928 3.397603 29 H 6.021126 5.780005 4.802902 5.154369 5.382703 30 H 7.831172 7.860834 7.133946 7.491969 7.785799 31 H 8.231300 8.388712 8.361124 9.036387 9.525194 32 H 7.017210 7.124145 7.831501 8.823619 9.455497 33 H 4.925100 4.730274 5.776932 6.937663 7.591088 34 H 2.556025 4.019912 7.376908 8.106949 7.643735 35 H 2.559615 3.282164 6.795784 7.635022 7.347739 36 H 2.568056 3.229469 6.052694 6.652464 6.114549 37 H 3.046674 3.918902 6.561362 7.686455 7.922882 38 H 3.318515 3.555462 6.354828 7.645097 8.096671 39 H 3.687567 4.673863 7.835930 9.050331 9.320160 11 12 13 14 15 11 C 0.000000 12 C 1.389630 0.000000 13 C 6.011984 5.451116 0.000000 14 C 7.351768 6.827230 1.386976 0.000000 15 C 8.358061 7.665088 2.400568 1.389406 0.000000 16 C 8.238659 7.355408 2.782231 2.415416 1.393560 17 C 7.075993 6.106640 2.420294 2.790933 2.406077 18 C 5.551934 4.489159 7.625151 8.743785 9.096368 19 O 6.779123 5.441447 6.190997 7.056317 6.969662 20 C 4.541823 3.722016 3.801004 4.816745 5.473446 21 N 4.606715 3.537288 4.517480 5.582762 6.059357 22 C 7.386402 6.058558 5.581669 6.261591 5.954023 23 H 3.683224 2.936440 2.614336 3.998990 4.796271 24 H 3.870931 3.409886 5.297613 6.544252 7.174619 25 H 3.396873 3.881094 6.270064 7.470577 8.425367 26 H 2.145410 3.390653 6.875016 8.112382 9.250259 27 H 1.083118 2.141079 6.620288 7.913739 8.969025 28 H 2.157219 1.082161 5.684082 7.020979 7.781705 29 H 5.279077 4.927522 1.084523 2.148562 3.386481 30 H 7.735048 7.379384 2.145152 1.083263 2.149720 31 H 9.382850 8.725884 3.382740 2.145514 1.084169 32 H 9.190697 8.236294 3.865664 3.395561 2.151065 33 H 7.240523 6.132696 3.395777 3.874117 3.396023 34 H 6.319942 5.338589 8.056297 9.079671 9.400680 35 H 6.141132 5.052964 8.404088 9.537368 9.813704 36 H 4.796422 3.911623 7.700184 8.890500 9.397936 37 H 7.107492 5.861968 4.661336 5.273453 5.010471 38 H 7.396924 6.048743 5.529031 6.239064 5.870061 39 H 8.451799 7.127374 6.366608 6.879285 6.402241 16 17 18 19 20 16 C 0.000000 17 C 1.383621 0.000000 18 C 8.411794 7.248115 0.000000 19 O 5.993692 4.950574 3.172151 0.000000 20 C 5.291025 4.395193 4.273933 3.991204 0.000000 21 N 5.615994 4.566477 3.225809 2.961978 1.170591 22 C 4.864693 3.955254 4.518795 1.393577 4.227581 23 H 4.576868 3.441892 5.829134 5.128460 2.966496 24 H 6.746235 5.549483 7.034597 6.719736 5.821362 25 H 8.357023 7.308585 8.270141 8.611601 6.761453 26 H 9.323462 8.275636 7.682758 8.791034 6.319774 27 H 8.919888 7.802460 5.564256 7.180494 4.724298 28 H 7.410354 6.165805 3.471371 4.738658 3.208726 29 H 3.866505 3.400508 7.555146 6.572480 3.628943 30 H 3.397649 3.874169 9.481491 7.985185 5.373888 31 H 2.148780 3.385933 10.061528 7.855153 6.401907 32 H 1.083459 2.140670 8.938100 6.261212 6.119873 33 H 2.153906 1.083343 6.868559 4.331140 4.672545 34 H 8.762507 7.703156 1.094965 3.480397 4.504264 35 H 9.020308 7.817741 1.094700 3.441183 5.255042 36 H 8.826061 7.632181 1.095741 4.074886 4.292256 37 H 4.042177 3.208202 4.846302 2.080560 3.516966 38 H 4.655897 3.652771 5.057484 2.069201 4.753178 39 H 5.279144 4.593800 5.143243 2.045895 5.079640 21 22 23 24 25 21 N 0.000000 22 C 3.461320 0.000000 23 H 3.269776 5.033646 0.000000 24 H 5.705690 6.793066 3.189367 0.000000 25 H 6.919476 8.821269 4.347409 2.476085 0.000000 26 H 6.580098 9.264789 4.876328 4.285289 2.476032 27 H 4.841610 7.893236 4.462051 4.954037 4.291522 28 H 2.823566 5.520891 3.326631 4.298380 4.963190 29 H 4.476976 6.168623 2.342032 5.049787 5.629285 30 H 6.272181 7.246540 4.671385 7.195035 7.812189 31 H 7.021823 6.775580 5.859835 8.196429 9.383885 32 H 6.330018 4.995842 5.537380 7.521909 9.273507 33 H 4.567610 3.259030 3.780931 5.491480 7.513345 34 H 3.550314 4.792018 6.508082 8.007990 9.183705 35 H 4.154476 4.824619 6.508971 7.315842 8.670640 36 H 3.403492 5.354581 5.720176 6.784475 7.724332 37 H 3.007499 1.101224 4.461327 6.655814 8.537594 38 H 4.016517 1.100469 4.889545 6.238731 8.434895 39 H 4.353816 1.096355 6.074206 7.848702 9.909251 26 27 28 29 30 26 H 0.000000 27 H 2.473368 0.000000 28 H 4.291577 2.480426 0.000000 29 H 5.999034 5.826824 5.245319 0.000000 30 H 8.309172 8.217959 7.607884 2.476067 0.000000 31 H 10.210349 9.966366 8.832495 4.282303 2.474328 32 H 10.325653 9.884690 8.242840 4.949897 4.290471 33 H 8.567715 8.003941 6.129378 4.285666 4.957339 34 H 8.452317 6.207890 4.275869 8.004966 9.774913 35 H 8.221965 6.215953 4.127157 8.383574 10.330054 36 H 6.892510 4.681773 2.882022 7.477046 9.554141 37 H 8.918604 7.593191 5.372293 5.275170 6.226245 38 H 9.158746 8.032392 5.672279 6.169392 7.282267 39 H 10.349840 8.920615 6.542279 7.029734 7.851486 31 32 33 34 35 31 H 0.000000 32 H 2.473895 0.000000 33 H 4.290989 2.484189 0.000000 34 H 10.308291 9.252559 7.368352 0.000000 35 H 10.787755 9.475273 7.311062 1.761370 0.000000 36 H 10.389363 9.453354 7.353280 1.762084 1.763354 37 H 5.833165 4.293884 2.761313 5.064692 5.360157 38 H 6.719249 4.737091 2.748458 5.512075 5.237043 39 H 7.103417 5.209677 3.882477 5.246382 5.368817 36 37 38 39 36 H 0.000000 37 H 5.557113 0.000000 38 H 5.827793 1.773300 0.000000 39 H 6.078079 1.774453 1.773061 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2792707 0.2146171 0.1471046 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2041.4116871830 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2041.3808119736 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46676265 A.U. after 9 cycles Convg = 0.9411D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13371482D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026075 0.000023704 -0.000037435 2 16 0.000263912 -0.000035873 -0.000443492 3 7 0.000073342 0.000019856 -0.000332438 4 6 0.000062476 0.000143973 -0.000189310 5 6 0.000076679 0.000166417 -0.000132471 6 13 -0.000322909 -0.000411519 -0.000005512 7 8 -0.000002785 0.000027305 -0.000195158 8 6 0.000289748 0.000035949 -0.000103278 9 6 0.000226677 0.000065262 0.000021929 10 6 -0.000139171 0.000090112 0.000182489 11 6 -0.000404278 0.000076896 0.000253373 12 6 -0.000313604 0.000046773 0.000114670 13 6 0.000146739 0.000227260 -0.000046090 14 6 0.000168925 0.000234862 0.000054111 15 6 0.000119616 0.000197626 0.000071773 16 6 0.000047113 0.000130397 -0.000024514 17 6 0.000024170 0.000111237 -0.000138196 18 6 -0.000127721 -0.000043595 -0.000183494 19 8 -0.000454685 -0.000377861 0.000230351 20 6 0.000556533 -0.000056739 0.000471358 21 7 0.000133185 -0.000468556 0.000227744 22 6 -0.000342674 -0.000259938 0.000178950 23 1 0.000005100 0.000020529 -0.000009960 24 1 0.000051362 0.000002873 -0.000008894 25 1 0.000038982 0.000011368 0.000001517 26 1 -0.000017901 0.000009919 0.000022276 27 1 -0.000062640 0.000006525 0.000020897 28 1 -0.000046149 -0.000001897 0.000010516 29 1 0.000015961 0.000022146 -0.000004853 30 1 0.000019811 0.000024486 0.000009201 31 1 0.000012900 0.000018483 0.000013155 32 1 0.000000471 0.000007988 -0.000000804 33 1 -0.000004129 0.000001555 -0.000017054 34 1 -0.000004950 -0.000009044 -0.000011881 35 1 -0.000028118 0.000000549 -0.000016920 36 1 -0.000003838 0.000002599 -0.000030002 37 1 -0.000025444 -0.000022067 0.000014127 38 1 -0.000030001 -0.000017432 0.000013001 39 1 -0.000028781 -0.000022130 0.000020316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000556533 RMS 0.000164365 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.864221 -1.400564 -0.611093 2 16 0 1.175870 -0.021798 -1.535022 3 7 0 -0.486331 -0.009752 -1.217761 4 6 0 -0.999834 -0.783467 -0.336979 5 6 0 -2.431496 -0.794088 -0.065309 6 13 0 1.236512 2.523731 0.445014 7 8 0 1.741365 1.218358 -0.845247 8 6 0 1.754858 -2.655741 -1.202846 9 6 0 2.290133 -3.756007 -0.549540 10 6 0 2.938793 -3.587562 0.669686 11 6 0 3.047808 -2.325922 1.242314 12 6 0 2.504720 -1.216717 0.605311 13 6 0 -2.919027 -1.674263 0.902558 14 6 0 -4.279805 -1.736195 1.163602 15 6 0 -5.153033 -0.913851 0.462408 16 6 0 -4.669379 -0.022381 -0.493287 17 6 0 -3.313081 0.040308 -0.759598 18 6 0 2.921199 3.223353 1.120874 19 8 0 0.113781 3.584636 -0.311100 20 6 0 -0.239771 0.612776 2.329194 21 7 0 0.331825 1.372871 1.646841 22 6 0 -1.206981 3.387516 -0.709594 23 1 0 -0.396381 -1.488365 0.241658 24 1 0 1.260541 -2.772535 -2.162065 25 1 0 2.210577 -4.739622 -0.996318 26 1 0 3.366385 -4.446429 1.173628 27 1 0 3.552964 -2.200254 2.192119 28 1 0 2.576645 -0.230136 1.044102 29 1 0 -2.226690 -2.296118 1.459472 30 1 0 -4.657344 -2.418721 1.915317 31 1 0 -6.217229 -0.961626 0.663952 32 1 0 -5.355291 0.622569 -1.029428 33 1 0 -2.917872 0.728132 -1.497384 34 1 0 2.757399 3.950650 1.922840 35 1 0 3.490366 3.732003 0.336228 36 1 0 3.563361 2.434292 1.527862 37 1 0 -1.767679 2.749607 -0.008614 38 1 0 -1.264319 2.913460 -1.701063 39 1 0 -1.726361 4.351036 -0.771745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796793 0.000000 3 N 2.797766 1.692251 0.000000 4 C 2.942576 2.597910 1.279882 0.000000 5 C 4.372513 3.971093 2.393114 1.457248 0.000000 6 Al 4.112113 3.225514 3.485907 4.068208 4.972187 7 O 2.632237 1.527600 2.570924 3.432174 4.697980 8 C 1.391978 2.717209 3.467624 3.441434 4.720731 9 C 2.394432 4.019587 4.710595 4.439038 5.594749 10 C 2.752829 4.547891 5.300440 4.938533 6.097845 11 C 2.385851 4.065309 4.889453 4.610503 5.837736 12 C 1.386967 2.788315 3.704962 3.654793 4.999458 13 C 5.024491 5.043869 3.631027 2.452197 1.396123 14 C 6.404002 6.323458 4.800202 3.730636 2.411231 15 C 7.115556 6.696305 5.041673 4.231439 2.774814 16 C 6.678412 5.937352 4.245340 3.750899 2.405581 17 C 5.376116 4.555856 2.864077 2.491651 1.398373 18 C 5.049507 4.542132 5.247232 5.792620 6.796927 19 O 5.292093 3.953781 3.755236 4.507897 5.070708 20 C 4.138310 4.164000 3.609601 3.104138 3.537877 21 N 3.890815 3.575159 3.284352 3.218486 3.906804 22 C 5.689261 4.240605 3.509843 4.192715 4.404584 23 H 2.417688 2.789155 2.079493 1.093553 2.172082 24 H 2.156907 2.822571 3.402388 3.520884 4.684205 25 H 3.379005 4.859906 5.449223 5.137376 6.163024 26 H 3.836538 5.631385 6.343994 5.896023 6.963474 27 H 3.368881 4.928268 5.722017 5.397368 6.548820 28 H 2.148748 2.942355 3.813976 3.873598 5.160456 29 H 4.671703 5.071187 3.927327 2.649627 2.150116 30 H 7.067545 7.188634 5.746012 4.596115 3.393628 31 H 8.193182 7.770243 6.106562 5.315526 3.858972 32 H 7.509288 6.582317 4.913457 4.628869 3.388955 33 H 5.308980 4.162035 2.556375 2.703765 2.145822 34 H 5.987827 5.498944 6.005825 6.452553 7.306840 35 H 5.466718 4.790563 5.677124 6.403482 7.464261 36 H 4.708325 4.594970 5.469168 5.886795 6.992778 37 H 5.547756 4.321468 3.273828 3.630430 3.605779 38 H 5.439356 3.820711 3.063334 3.949424 4.217097 39 H 6.782255 5.303510 4.555554 5.203843 5.241047 6 7 8 9 10 6 Al 0.000000 7 O 1.903588 0.000000 8 C 5.459951 3.890592 0.000000 9 C 6.444716 5.013272 1.387052 0.000000 10 C 6.347925 5.179356 2.403408 1.391275 0.000000 11 C 5.237902 4.315857 2.785553 2.414529 1.389792 12 C 3.952847 2.935374 2.429509 2.797807 2.411114 13 C 5.924611 5.756851 5.219313 5.794618 6.166766 14 C 7.006647 7.001382 6.546969 7.083684 7.468579 15 C 7.255589 7.334099 7.316161 8.031351 8.524631 16 C 6.499435 6.539186 6.979175 7.897970 8.482176 17 C 5.321399 5.190623 5.757531 6.771421 7.368190 18 C 1.945360 3.045923 6.428357 7.204165 6.825866 19 O 1.719811 2.921235 6.513882 7.660183 7.770654 20 C 3.062891 3.790608 5.209325 5.811523 5.522688 21 N 1.894024 2.867260 5.135704 5.913074 5.688322 22 C 2.837235 3.662839 6.748092 7.955209 8.230527 23 H 4.336428 3.616307 2.842040 3.603547 3.963991 24 H 5.903209 4.229944 1.085399 2.151166 3.391108 25 H 7.468771 5.978337 2.143104 1.083254 2.152466 26 H 7.324641 6.229475 3.383963 2.145765 1.083718 27 H 5.543858 4.918779 3.868648 3.395851 2.149333 28 H 3.120680 2.522987 3.407003 3.879891 3.397595 29 H 6.021117 5.780029 4.803123 5.154522 5.382732 30 H 7.831167 7.860823 7.134105 7.492081 7.785826 31 H 8.231277 8.388637 8.361168 9.036389 9.525141 32 H 7.017141 7.124003 7.831450 8.823532 9.455370 33 H 4.925038 4.730127 5.776830 6.937523 7.590911 34 H 2.556005 4.019956 7.376951 8.107007 7.643817 35 H 2.559612 3.282270 6.795882 7.635145 7.347889 36 H 2.568032 3.229522 6.052759 6.652557 6.114677 37 H 3.046631 3.918937 6.561421 7.686446 7.922795 38 H 3.318387 3.555268 6.354499 7.644732 8.096289 39 H 3.687569 4.673778 7.835794 9.050179 9.320018 11 12 13 14 15 11 C 0.000000 12 C 1.389624 0.000000 13 C 6.011923 5.451123 0.000000 14 C 7.351726 6.827249 1.386973 0.000000 15 C 8.357989 7.665072 2.400570 1.389406 0.000000 16 C 8.238543 7.355342 2.782234 2.415410 1.393554 17 C 7.075846 6.106546 2.420287 2.790916 2.406063 18 C 5.552048 4.489263 7.625126 8.743763 9.096332 19 O 6.779108 5.441451 6.190873 7.056174 6.969508 20 C 4.541523 3.721701 3.800560 4.816445 5.473173 21 N 4.606655 3.537262 4.517413 5.582736 6.059344 22 C 7.386241 6.058437 5.581375 6.261272 5.953712 23 H 3.683103 2.936397 2.614401 3.999048 4.796304 24 H 3.870863 3.409827 5.297821 6.544425 7.174712 25 H 3.396818 3.881056 6.270168 7.470669 8.425388 26 H 2.145404 3.390647 6.874939 8.112317 9.250157 27 H 1.083100 2.141056 6.620144 7.913625 8.968897 28 H 2.157221 1.082152 5.684008 7.020926 7.781629 29 H 5.279050 4.927570 1.084522 2.148566 3.386485 30 H 7.735044 7.379437 2.145144 1.083260 2.149717 31 H 9.382788 8.725876 3.382738 2.145511 1.084166 32 H 9.190564 8.236207 3.865667 3.395558 2.151062 33 H 7.240340 6.132558 3.395765 3.874095 3.396003 34 H 6.320033 5.338671 8.056205 9.079586 9.400594 35 H 6.141279 5.053092 8.404093 9.537364 9.813676 36 H 4.796558 3.911737 7.700168 8.890495 9.397914 37 H 7.107372 5.861913 4.661165 5.273261 5.010330 38 H 7.396555 6.048420 5.528481 6.238489 5.869498 39 H 8.451680 7.127286 6.366315 6.878955 6.401894 16 17 18 19 20 16 C 0.000000 17 C 1.383617 0.000000 18 C 8.411729 7.248048 0.000000 19 O 5.993529 4.950435 3.172171 0.000000 20 C 5.290676 4.394723 4.273977 3.991003 0.000000 21 N 5.615953 4.566401 3.225799 2.961922 1.170501 22 C 4.864401 3.954993 4.518786 1.393580 4.227163 23 H 4.576873 3.441874 5.829206 5.128465 2.965995 24 H 6.746267 5.549506 7.034639 6.719729 5.820883 25 H 8.356985 7.308528 8.270216 8.611583 6.761022 26 H 9.323321 8.275472 7.682872 8.791010 6.319435 27 H 8.919723 7.802264 5.564369 7.180462 4.724063 28 H 7.410236 6.165658 3.471483 4.738645 3.208452 29 H 3.866507 3.400500 7.555129 6.572367 3.628489 30 H 3.397641 3.874149 9.481480 7.985040 5.373660 31 H 2.148772 3.385918 10.061496 7.854994 6.401701 32 H 1.083458 2.140667 8.938018 6.261037 6.119557 33 H 2.153894 1.083338 6.868490 4.331029 4.672069 34 H 8.762402 7.703050 1.094961 3.480397 4.504393 35 H 9.020252 7.817695 1.094690 3.441232 5.255038 36 H 8.826002 7.632109 1.095732 4.074883 4.292303 37 H 4.042115 3.208200 4.846210 2.080544 3.516517 38 H 4.655354 3.652230 5.057462 2.069211 4.752454 39 H 5.278795 4.593496 5.143296 2.045895 5.079405 21 22 23 24 25 21 N 0.000000 22 C 3.461142 0.000000 23 H 3.269785 5.033505 0.000000 24 H 5.705670 6.792979 3.189415 0.000000 25 H 6.919434 8.821128 4.347355 2.476079 0.000000 26 H 6.580025 9.264604 4.876178 4.285247 2.475988 27 H 4.841516 7.893047 4.461884 4.953950 4.291448 28 H 2.823498 5.520750 3.326551 4.298305 4.963143 29 H 4.476895 6.168335 2.342129 5.050078 5.629472 30 H 6.272165 7.246210 4.671456 7.195248 7.812333 31 H 7.021828 6.775268 5.859868 8.196512 9.383905 32 H 6.329981 4.995569 5.537372 7.521890 9.273432 33 H 4.567535 3.258848 3.780879 5.491412 7.513215 34 H 3.550286 4.791986 6.508117 8.008011 9.183754 35 H 4.154467 4.824674 6.509070 7.315915 8.670754 36 H 3.403468 5.354531 5.720237 6.784511 7.724413 37 H 3.007300 1.101219 4.461334 6.655939 8.537602 38 H 4.016161 1.100467 4.889126 6.238428 8.434527 39 H 4.353752 1.096353 6.074079 7.848557 9.909086 26 27 28 29 30 26 H 0.000000 27 H 2.473345 0.000000 28 H 4.291572 2.480425 0.000000 29 H 5.999002 5.826694 5.245268 0.000000 30 H 8.309147 8.217877 7.607859 2.476066 0.000000 31 H 10.210253 9.966251 8.832430 4.282304 2.474325 32 H 10.325493 9.884517 8.242708 4.949899 4.290465 33 H 8.567512 8.003724 6.129204 4.285653 4.957315 34 H 8.452403 6.207983 4.275959 8.004871 9.774833 35 H 8.222126 6.216102 4.127290 8.383595 10.330059 36 H 6.892648 4.681918 2.882153 7.477041 9.554153 37 H 8.918477 7.592996 5.372172 5.274970 6.226017 38 H 9.158342 8.032008 5.671960 6.168861 7.281688 39 H 10.349682 8.920491 6.542193 7.029460 7.851151 31 32 33 34 35 31 H 0.000000 32 H 2.473893 0.000000 33 H 4.290969 2.484177 0.000000 34 H 10.308211 9.252445 7.368260 0.000000 35 H 10.787723 9.475191 7.311012 1.761359 0.000000 36 H 10.389348 9.453276 7.353195 1.762080 1.763342 37 H 5.833018 4.293869 2.761474 5.064519 5.360136 38 H 6.718698 4.736594 2.747978 5.512046 5.237137 39 H 7.103063 5.209318 3.882227 5.246446 5.368897 36 37 38 39 36 H 0.000000 37 H 5.556993 0.000000 38 H 5.827697 1.773302 0.000000 39 H 6.078097 1.774444 1.773059 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2792786 0.2146220 0.1471068 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2041.4335019957 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2041.4026254087 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46676279 A.U. after 6 cycles Convg = 0.5161D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13371688D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020140 0.000026379 -0.000047068 2 16 0.000264155 -0.000036389 -0.000447948 3 7 0.000074810 0.000026808 -0.000335307 4 6 0.000062755 0.000143435 -0.000183214 5 6 0.000076613 0.000164598 -0.000139573 6 13 -0.000323840 -0.000413592 -0.000005610 7 8 -0.000002242 0.000025927 -0.000194393 8 6 0.000289223 0.000030486 -0.000106437 9 6 0.000221307 0.000063599 0.000008649 10 6 -0.000132931 0.000087442 0.000193055 11 6 -0.000402502 0.000082636 0.000256560 12 6 -0.000313249 0.000049954 0.000127971 13 6 0.000149451 0.000225272 -0.000048650 14 6 0.000169134 0.000235624 0.000056223 15 6 0.000118994 0.000196903 0.000075335 16 6 0.000044874 0.000131860 -0.000025454 17 6 0.000023657 0.000110718 -0.000141317 18 6 -0.000132221 -0.000043732 -0.000184720 19 8 -0.000455186 -0.000375618 0.000227177 20 6 0.000465375 -0.000178075 0.000589176 21 7 0.000224402 -0.000347884 0.000115962 22 6 -0.000341804 -0.000257962 0.000181733 23 1 0.000005416 0.000018317 -0.000007831 24 1 0.000045554 0.000000634 -0.000019038 25 1 0.000036263 0.000005771 -0.000003369 26 1 -0.000016315 0.000009229 0.000023633 27 1 -0.000056181 0.000008819 0.000032209 28 1 -0.000041839 0.000002370 0.000015099 29 1 0.000016007 0.000021705 -0.000004726 30 1 0.000018678 0.000023155 0.000010447 31 1 0.000010789 0.000017924 0.000013619 32 1 0.000000069 0.000008089 -0.000001078 33 1 -0.000002883 0.000004317 -0.000018403 34 1 -0.000005241 -0.000007976 -0.000010043 35 1 -0.000024818 0.000003168 -0.000020873 36 1 -0.000000066 -0.000000916 -0.000027491 37 1 -0.000027801 -0.000024855 0.000013828 38 1 -0.000029792 -0.000018061 0.000012044 39 1 -0.000028755 -0.000020079 0.000019825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589176 RMS 0.000163483 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000021 Magnitude of corrector gradient = 0.0017662204 Magnitude of analytic gradient = 0.0017683358 Magnitude of difference = 0.0000567532 Angle between gradients (degrees)= 1.8388 Pt 85 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.864258 -1.400552 -0.611112 2 16 0 1.175878 -0.021795 -1.535024 3 7 0 -0.486316 -0.009807 -1.217746 4 6 0 -0.999803 -0.783501 -0.336934 5 6 0 -2.431464 -0.794076 -0.065243 6 13 0 1.236523 2.523769 0.445005 7 8 0 1.741347 1.218374 -0.845247 8 6 0 1.754893 -2.655727 -1.202866 9 6 0 2.290125 -3.756004 -0.549545 10 6 0 2.938744 -3.587575 0.669702 11 6 0 3.047771 -2.325935 1.242325 12 6 0 2.504729 -1.216717 0.605306 13 6 0 -2.919036 -1.674195 0.902655 14 6 0 -4.279827 -1.736106 1.163641 15 6 0 -5.153022 -0.913793 0.462369 16 6 0 -4.669322 -0.022356 -0.493332 17 6 0 -3.313013 0.040308 -0.759587 18 6 0 2.921176 3.223435 1.120904 19 8 0 0.113727 3.584626 -0.311076 20 6 0 -0.239802 0.612581 2.328878 21 7 0 0.331844 1.372870 1.646777 22 6 0 -1.207048 3.387378 -0.709471 23 1 0 -0.396353 -1.488407 0.241695 24 1 0 1.260583 -2.772514 -2.162088 25 1 0 2.210552 -4.739618 -0.996322 26 1 0 3.366303 -4.446451 1.173655 27 1 0 3.552920 -2.200277 2.192134 28 1 0 2.576671 -0.230137 1.044093 29 1 0 -2.226729 -2.296031 1.459628 30 1 0 -4.657408 -2.418605 1.915361 31 1 0 -6.217230 -0.961569 0.663856 32 1 0 -5.355205 0.622576 -1.029529 33 1 0 -2.917767 0.728095 -1.497386 34 1 0 2.757321 3.950712 1.922878 35 1 0 3.490363 3.732120 0.336296 36 1 0 3.563347 2.434390 1.527910 37 1 0 -1.767680 2.749577 -0.008342 38 1 0 -1.264415 2.913135 -1.700850 39 1 0 -1.726462 4.350870 -0.771781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796789 0.000000 3 N 2.797745 1.692247 0.000000 4 C 2.942580 2.597923 1.279883 0.000000 5 C 4.372529 3.971094 2.393102 1.457250 0.000000 6 Al 4.112144 3.225537 3.485961 4.068245 4.972181 7 O 2.632243 1.527602 2.570928 3.432170 4.697948 8 C 1.391976 2.717202 3.467584 3.441428 4.720754 9 C 2.394433 4.019581 4.710532 4.438988 5.594727 10 C 2.752830 4.547889 5.300370 4.938452 6.097779 11 C 2.385847 4.065306 4.889394 4.610425 5.837665 12 C 1.386964 2.788314 3.704930 3.654756 4.999426 13 C 5.024567 5.043909 3.631034 2.452217 1.396124 14 C 6.404071 6.323477 4.800191 3.730648 2.411228 15 C 7.115582 6.696283 5.041638 4.231440 2.774813 16 C 6.678395 5.937296 4.245288 3.750889 2.405582 17 C 5.376082 4.555799 2.864025 2.491633 1.398371 18 C 5.049575 4.542195 5.247299 5.792659 6.796918 19 O 5.292106 3.953794 3.755270 4.507899 5.070647 20 C 4.138033 4.163691 3.609249 3.103740 3.537496 21 N 3.890787 3.575100 3.284307 3.218435 3.906729 22 C 5.689189 4.240559 3.509796 4.192609 4.404405 23 H 2.417718 2.789191 2.079500 1.093552 2.172091 24 H 2.156903 2.822558 3.402350 3.520896 4.684249 25 H 3.379004 4.859897 5.449151 5.137319 6.162996 26 H 3.836539 5.631384 6.343917 5.895928 6.963390 27 H 3.368876 4.928267 5.721964 5.397289 6.548740 28 H 2.148745 2.942358 3.813968 3.873579 5.160433 29 H 4.671832 5.071274 3.927364 2.649666 2.150120 30 H 7.067646 7.188676 5.746013 4.596136 3.393628 31 H 8.193210 7.770218 6.106525 5.315527 3.858972 32 H 7.509246 6.582232 4.913391 4.628851 3.388955 33 H 5.308897 4.161933 2.556296 2.703730 2.145817 34 H 5.987879 5.498988 6.005865 6.452558 7.306786 35 H 5.466820 4.790675 5.677239 6.403567 7.464296 36 H 4.708407 4.595042 5.469232 5.886833 6.992773 37 H 5.547782 4.321550 3.273951 3.630461 3.605735 38 H 5.439119 3.820516 3.063073 3.949101 4.216708 39 H 6.782178 5.303425 4.555475 5.203738 5.240868 6 7 8 9 10 6 Al 0.000000 7 O 1.903590 0.000000 8 C 5.459979 3.890596 0.000000 9 C 6.444747 5.013286 1.387051 0.000000 10 C 6.347958 5.179380 2.403405 1.391272 0.000000 11 C 5.237935 4.315881 2.785544 2.414524 1.389791 12 C 3.952883 2.935392 2.429504 2.797805 2.411116 13 C 5.924611 5.756847 5.219410 5.794668 6.166756 14 C 7.006646 7.001366 6.547053 7.083732 7.468580 15 C 7.255579 7.334052 7.316190 8.031350 8.524598 16 C 6.499403 6.539108 6.979157 7.897924 8.482105 17 C 5.321363 5.190543 5.757498 6.771357 7.368099 18 C 1.945360 3.045984 6.428427 7.204249 6.825961 19 O 1.719811 2.921239 6.513887 7.660185 7.770658 20 C 3.062867 3.790384 5.209018 5.811230 5.522439 21 N 1.894009 2.867185 5.135672 5.913040 5.688287 22 C 2.837195 3.662793 6.748012 7.955106 8.230412 23 H 4.336494 3.616334 2.842051 3.603502 3.963908 24 H 5.903230 4.229940 1.085398 2.151164 3.391104 25 H 7.468799 5.978348 2.143102 1.083254 2.152465 26 H 7.324675 6.229502 3.383960 2.145762 1.083717 27 H 5.543894 4.918806 3.868638 3.395842 2.149327 28 H 3.120722 2.523006 3.406997 3.879888 3.397595 29 H 6.021134 5.780063 4.803288 5.154635 5.382767 30 H 7.831183 7.860829 7.134225 7.492170 7.785864 31 H 8.231277 8.388593 8.361194 9.036387 9.525114 32 H 7.017098 7.123903 7.831400 8.823459 9.455282 33 H 4.924983 4.730011 5.776743 6.937413 7.590784 34 H 2.555993 4.019999 7.377003 8.107073 7.643895 35 H 2.559633 3.282380 6.795989 7.635267 7.348019 36 H 2.568030 3.229590 6.052845 6.652660 6.114794 37 H 3.046597 3.918963 6.561458 7.686435 7.922731 38 H 3.318281 3.555119 6.354245 7.644454 8.096004 39 H 3.687567 4.673717 7.835692 9.050070 9.319921 11 12 13 14 15 11 C 0.000000 12 C 1.389623 0.000000 13 C 6.011898 5.451140 0.000000 14 C 7.351719 6.827276 1.386975 0.000000 15 C 8.357959 7.665073 2.400574 1.389407 0.000000 16 C 8.238477 7.355305 2.782239 2.415410 1.393553 17 C 7.075757 6.106486 2.420287 2.790910 2.406058 18 C 5.552142 4.489346 7.625122 8.743758 9.096317 19 O 6.779116 5.441466 6.190799 7.056082 6.969407 20 C 4.541322 3.721490 3.800230 4.816213 5.472970 21 N 4.606625 3.537238 4.517359 5.582710 6.059323 22 C 7.386132 6.058352 5.581163 6.261039 5.953486 23 H 3.683029 2.936376 2.614443 3.999088 4.796330 24 H 3.870853 3.409820 5.297940 6.544521 7.174744 25 H 3.396814 3.881054 6.270216 7.470713 8.425375 26 H 2.145406 3.390650 6.874906 8.112297 9.250108 27 H 1.083098 2.141055 6.620100 7.913607 8.968865 28 H 2.157220 1.082151 5.684022 7.020954 7.781642 29 H 5.279059 4.927624 1.084522 2.148566 3.386488 30 H 7.735072 7.379497 2.145147 1.083261 2.149716 31 H 9.382769 8.725887 3.382742 2.145512 1.084167 32 H 9.190487 8.236155 3.865671 3.395558 2.151062 33 H 7.240219 6.132461 3.395762 3.874088 3.395998 34 H 6.320112 5.338738 8.056144 9.079526 9.400533 35 H 6.141401 5.053200 8.404130 9.537392 9.813690 36 H 4.796673 3.911835 7.700175 8.890506 9.397914 37 H 7.107289 5.861872 4.661040 5.273119 5.010228 38 H 7.396288 6.048180 5.528074 6.238065 5.869085 39 H 8.451606 7.127228 6.366111 6.878721 6.401649 16 17 18 19 20 16 C 0.000000 17 C 1.383616 0.000000 18 C 8.411693 7.248010 0.000000 19 O 5.993421 4.950343 3.172191 0.000000 20 C 5.290431 4.394399 4.274054 3.990914 0.000000 21 N 5.615904 4.566321 3.225798 2.961863 1.170504 22 C 4.864190 3.954805 4.518781 1.393582 4.226894 23 H 4.576880 3.441866 5.829276 5.128490 2.965635 24 H 6.746250 5.549483 7.034700 6.719729 5.820550 25 H 8.356927 7.308455 8.270300 8.611579 6.760713 26 H 9.323236 8.275367 7.682973 8.791012 6.319204 27 H 8.919660 7.802174 5.564466 7.180475 4.723940 28 H 7.410214 6.165613 3.471563 4.738671 3.208328 29 H 3.866512 3.400502 7.555142 6.572310 3.628154 30 H 3.397639 3.874144 9.481493 7.984957 5.373484 31 H 2.148772 3.385915 10.061491 7.854897 6.401554 32 H 1.083458 2.140666 8.937970 6.260921 6.119342 33 H 2.153891 1.083337 6.868436 4.330942 4.671739 34 H 8.762326 7.702976 1.094962 3.480397 4.504520 35 H 9.020246 7.817696 1.094689 3.441296 5.255096 36 H 8.825976 7.632077 1.095732 4.074898 4.292374 37 H 4.042073 3.208202 4.846143 2.080540 3.516214 38 H 4.654954 3.651830 5.057445 2.069214 4.751956 39 H 5.278547 4.593281 5.143336 2.045892 5.079276 21 22 23 24 25 21 N 0.000000 22 C 3.460974 0.000000 23 H 3.269775 5.033411 0.000000 24 H 5.705630 6.792906 3.189442 0.000000 25 H 6.919395 8.821017 4.347300 2.476076 0.000000 26 H 6.579991 9.264480 4.876080 4.285243 2.475986 27 H 4.841500 7.892940 4.461808 4.953939 4.291441 28 H 2.823493 5.520683 3.326554 4.298298 4.963140 29 H 4.476846 6.168135 2.342198 5.050268 5.629589 30 H 6.272164 7.245976 4.671511 7.195377 7.812418 31 H 7.021830 6.775049 5.859896 8.196534 9.383888 32 H 6.329935 4.995375 5.537371 7.521834 9.273344 33 H 4.567435 3.258705 3.780848 5.491330 7.513096 34 H 3.550274 4.791955 6.508153 8.008055 9.183819 35 H 4.154475 4.824743 6.509179 7.316017 8.670879 36 H 3.403464 5.354505 5.720306 6.784589 7.724519 37 H 3.007115 1.101218 4.461342 6.656012 8.537593 38 H 4.015851 1.100468 4.888822 6.238185 8.434239 39 H 4.353680 1.096353 6.074000 7.848439 9.908959 26 27 28 29 30 26 H 0.000000 27 H 2.473343 0.000000 28 H 4.291574 2.480425 0.000000 29 H 5.999007 5.826669 5.245307 0.000000 30 H 8.309164 8.217892 7.607917 2.476069 0.000000 31 H 10.210210 9.966236 8.832456 4.282306 2.474321 32 H 10.325394 9.884447 8.242675 4.949903 4.290464 33 H 8.567376 8.003606 6.129126 4.285652 4.957309 34 H 8.452488 6.208071 4.276026 8.004821 9.774787 35 H 8.222262 6.216219 4.127383 8.383652 10.330103 36 H 6.892771 4.682033 2.882241 7.477066 9.554186 37 H 8.918392 7.592887 5.372123 5.274830 6.225855 38 H 9.158047 8.031750 5.671755 6.168475 7.281266 39 H 10.349581 8.920436 6.542170 7.029278 7.850921 31 32 33 34 35 31 H 0.000000 32 H 2.473895 0.000000 33 H 4.290966 2.484175 0.000000 34 H 10.308162 9.252366 7.368181 0.000000 35 H 10.787742 9.475168 7.310998 1.761356 0.000000 36 H 10.389360 9.453239 7.353142 1.762076 1.763341 37 H 5.832920 4.293867 2.761583 5.064382 5.360148 38 H 6.718299 4.736232 2.747612 5.512017 5.237233 39 H 7.102820 5.209067 3.882036 5.246487 5.368981 36 37 38 39 36 H 0.000000 37 H 5.556911 0.000000 38 H 5.827638 1.773305 0.000000 39 H 6.078121 1.774451 1.773059 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2792834 0.2146251 0.1471081 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2041.4453016596 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2041.4144241246 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46676281 A.U. after 5 cycles Convg = 0.5822D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13373771D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019523 0.000026293 -0.000046825 2 16 0.000264200 -0.000036459 -0.000449029 3 7 0.000075357 0.000028677 -0.000334524 4 6 0.000062927 0.000143354 -0.000182998 5 6 0.000076274 0.000164041 -0.000141636 6 13 -0.000323214 -0.000414131 -0.000007722 7 8 -0.000000819 0.000025730 -0.000195166 8 6 0.000286988 0.000029830 -0.000106878 9 6 0.000219662 0.000062971 0.000007766 10 6 -0.000131720 0.000087360 0.000192656 11 6 -0.000399975 0.000082760 0.000257020 12 6 -0.000311822 0.000049591 0.000128950 13 6 0.000148907 0.000223912 -0.000050154 14 6 0.000169171 0.000235300 0.000056259 15 6 0.000118719 0.000196761 0.000075895 16 6 0.000043938 0.000131471 -0.000025139 17 6 0.000022731 0.000110639 -0.000142087 18 6 -0.000131769 -0.000043979 -0.000184202 19 8 -0.000454398 -0.000374529 0.000226255 20 6 0.000471179 -0.000169211 0.000587822 21 7 0.000217358 -0.000358187 0.000125829 22 6 -0.000341446 -0.000256110 0.000180093 23 1 0.000005581 0.000018871 -0.000008000 24 1 0.000045941 0.000000487 -0.000019936 25 1 0.000036728 0.000005657 -0.000003640 26 1 -0.000016382 0.000009563 0.000024169 27 1 -0.000056679 0.000009218 0.000033480 28 1 -0.000042334 0.000003014 0.000015751 29 1 0.000016552 0.000022078 -0.000005215 30 1 0.000019334 0.000023674 0.000010587 31 1 0.000011293 0.000018281 0.000014025 32 1 0.000000010 0.000008208 -0.000000980 33 1 -0.000002921 0.000004714 -0.000019025 34 1 -0.000005512 -0.000008148 -0.000010450 35 1 -0.000025011 0.000003112 -0.000021497 36 1 -0.000000101 -0.000001098 -0.000027821 37 1 -0.000028676 -0.000025190 0.000013605 38 1 -0.000030398 -0.000017890 0.000012431 39 1 -0.000029195 -0.000020636 0.000020334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000587822 RMS 0.000163468 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000057 Magnitude of corrector gradient = 0.0017639603 Magnitude of analytic gradient = 0.0017681803 Magnitude of difference = 0.0000334405 Angle between gradients (degrees)= 1.0762 Pt 85 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.864235 -1.400559 -0.611098 2 16 0 1.175873 -0.021797 -1.535020 3 7 0 -0.486324 -0.009764 -1.217740 4 6 0 -0.999826 -0.783491 -0.336969 5 6 0 -2.431485 -0.794086 -0.065283 6 13 0 1.236517 2.523746 0.445008 7 8 0 1.741362 1.218364 -0.845251 8 6 0 1.754863 -2.655736 -1.202848 9 6 0 2.290122 -3.756008 -0.549540 10 6 0 2.938779 -3.587570 0.669684 11 6 0 3.047805 -2.325930 1.242308 12 6 0 2.504732 -1.216718 0.605305 13 6 0 -2.919033 -1.674242 0.902593 14 6 0 -4.279817 -1.736167 1.163615 15 6 0 -5.153032 -0.913834 0.462393 16 6 0 -4.669361 -0.022375 -0.493303 17 6 0 -3.313058 0.040307 -0.759591 18 6 0 2.921189 3.223382 1.120892 19 8 0 0.113770 3.584639 -0.311095 20 6 0 -0.239777 0.612716 2.329122 21 7 0 0.331821 1.372866 1.646789 22 6 0 -1.206996 3.387474 -0.709556 23 1 0 -0.396383 -1.488437 0.241619 24 1 0 1.260538 -2.772527 -2.162061 25 1 0 2.210551 -4.739623 -0.996315 26 1 0 3.366363 -4.446441 1.173624 27 1 0 3.552973 -2.200266 2.192105 28 1 0 2.576672 -0.230137 1.044091 29 1 0 -2.226707 -2.296094 1.459527 30 1 0 -4.657372 -2.418687 1.915328 31 1 0 -6.217234 -0.961613 0.663912 32 1 0 -5.355262 0.622568 -1.029466 33 1 0 -2.917837 0.728117 -1.497383 34 1 0 2.757366 3.950682 1.922851 35 1 0 3.490375 3.732033 0.336260 36 1 0 3.563347 2.434329 1.527903 37 1 0 -1.767674 2.749610 -0.008517 38 1 0 -1.264345 2.913338 -1.700990 39 1 0 -1.726383 4.350989 -0.771777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796791 0.000000 3 N 2.797759 1.692251 0.000000 4 C 2.942578 2.597917 1.279881 0.000000 5 C 4.372521 3.971095 2.393109 1.457249 0.000000 6 Al 4.112124 3.225520 3.485912 4.068235 4.972188 7 O 2.632240 1.527600 2.570920 3.432183 4.697974 8 C 1.391977 2.717205 3.467609 3.441418 4.720731 9 C 2.394433 4.019583 4.710573 4.439009 5.594736 10 C 2.752828 4.547889 5.300415 4.938503 6.097825 11 C 2.385846 4.065305 4.889431 4.610482 5.837719 12 C 1.386964 2.788314 3.704949 3.654790 4.999454 13 C 5.024521 5.043886 3.631029 2.452205 1.396124 14 C 6.404031 6.323468 4.800199 3.730641 2.411231 15 C 7.115569 6.696300 5.041662 4.231441 2.774815 16 C 6.678409 5.937334 4.245323 3.750897 2.405582 17 C 5.376106 4.555838 2.864059 2.491646 1.398373 18 C 5.049532 4.542157 5.247245 5.792646 6.796925 19 O 5.292100 3.953788 3.755243 4.507918 5.070698 20 C 4.138241 4.163925 3.609502 3.104048 3.537776 21 N 3.890789 3.575112 3.284289 3.218455 3.906755 22 C 5.689237 4.240589 3.509821 4.192695 4.404533 23 H 2.417694 2.789170 2.079494 1.093552 2.172085 24 H 2.156903 2.822563 3.402371 3.520862 4.684201 25 H 3.379005 4.859901 5.449196 5.137338 6.163001 26 H 3.836537 5.631382 6.343968 5.895990 6.963450 27 H 3.368874 4.928265 5.721998 5.397355 6.548808 28 H 2.148745 2.942356 3.813973 3.873611 5.160464 29 H 4.671753 5.071222 3.927340 2.649643 2.150118 30 H 7.067586 7.188653 5.746013 4.596124 3.393629 31 H 8.193196 7.770238 6.106551 5.315528 3.858974 32 H 7.509275 6.582288 4.913435 4.628864 3.388957 33 H 5.308952 4.162001 2.556349 2.703754 2.145821 34 H 5.987852 5.498963 6.005828 6.452571 7.306825 35 H 5.466747 4.790601 5.677156 6.403523 7.464277 36 H 4.708362 4.595007 5.469185 5.886821 6.992776 37 H 5.547772 4.321502 3.273870 3.630465 3.605780 38 H 5.439264 3.820633 3.063229 3.949313 4.216960 39 H 6.782231 5.303479 4.555523 5.203828 5.241002 6 7 8 9 10 6 Al 0.000000 7 O 1.903590 0.000000 8 C 5.459959 3.890593 0.000000 9 C 6.444728 5.013279 1.387051 0.000000 10 C 6.347941 5.179367 2.403403 1.391271 0.000000 11 C 5.237920 4.315868 2.785544 2.414524 1.389792 12 C 3.952865 2.935383 2.429504 2.797806 2.411116 13 C 5.924617 5.756857 5.219340 5.794630 6.166768 14 C 7.006653 7.001384 6.546993 7.083697 7.468586 15 C 7.255591 7.334089 7.316165 8.031346 8.524626 16 C 6.499427 6.539164 6.979162 7.897948 8.482154 17 C 5.321388 5.190599 5.757513 6.771393 7.368160 18 C 1.945361 3.045949 6.428384 7.204199 6.825904 19 O 1.719809 2.921238 6.513884 7.660187 7.770661 20 C 3.062902 3.790562 5.209240 5.811440 5.522622 21 N 1.894011 2.867218 5.135671 5.913050 5.688312 22 C 2.837217 3.662822 6.748062 7.955173 8.230492 23 H 4.336513 3.616353 2.841994 3.603488 3.963951 24 H 5.903210 4.229940 1.085398 2.151163 3.391102 25 H 7.468781 5.978342 2.143103 1.083254 2.152463 26 H 7.324659 6.229486 3.383958 2.145760 1.083717 27 H 5.543880 4.918790 3.868637 3.395842 2.149328 28 H 3.120704 2.522996 3.406998 3.879889 3.397596 29 H 6.021132 5.780051 4.803175 5.154557 5.382751 30 H 7.831182 7.860835 7.134141 7.492108 7.785848 31 H 8.231285 8.388630 8.361171 9.036384 9.525138 32 H 7.017129 7.123972 7.831425 8.823500 9.455341 33 H 4.925020 4.730090 5.776793 6.937480 7.590868 34 H 2.556003 4.019977 7.376976 8.107041 7.643859 35 H 2.559621 3.282308 6.795914 7.635182 7.347926 36 H 2.568033 3.229560 6.052799 6.652605 6.114728 37 H 3.046615 3.918950 6.561437 7.686448 7.922784 38 H 3.318343 3.555208 6.354397 7.644623 8.096182 39 H 3.687567 4.673755 7.835757 9.050143 9.319992 11 12 13 14 15 11 C 0.000000 12 C 1.389623 0.000000 13 C 6.011926 5.451140 0.000000 14 C 7.351738 6.827271 1.386975 0.000000 15 C 8.357991 7.665084 2.400573 1.389406 0.000000 16 C 8.238529 7.355338 2.782237 2.415410 1.393554 17 C 7.075822 6.106532 2.420287 2.790914 2.406062 18 C 5.552084 4.489294 7.625128 8.743766 9.096331 19 O 6.779118 5.441462 6.190861 7.056157 6.969487 20 C 4.541475 3.721653 3.800470 4.816386 5.473127 21 N 4.606655 3.537256 4.517383 5.582718 6.059324 22 C 7.386210 6.058413 5.581314 6.261205 5.953647 23 H 3.683097 2.936421 2.614416 3.999063 4.796313 24 H 3.870853 3.409820 5.297843 6.544440 7.174704 25 H 3.396814 3.881055 6.270171 7.470671 8.425369 26 H 2.145406 3.390650 6.874936 8.112321 9.250149 27 H 1.083098 2.141053 6.620151 7.913644 8.968909 28 H 2.157221 1.082151 5.684033 7.020958 7.781655 29 H 5.279068 4.927602 1.084523 2.148567 3.386488 30 H 7.735071 7.379473 2.145147 1.083261 2.149717 31 H 9.382796 8.725893 3.382742 2.145512 1.084167 32 H 9.190546 8.236198 3.865669 3.395558 2.151062 33 H 7.240303 6.132531 3.395764 3.874092 3.396001 34 H 6.320075 5.338706 8.056190 9.079572 9.400578 35 H 6.141311 5.053120 8.404110 9.537380 9.813689 36 H 4.796604 3.911777 7.700170 8.890498 9.397913 37 H 7.107355 5.861910 4.661139 5.273229 5.010312 38 H 7.396457 6.048331 5.528339 6.238343 5.869357 39 H 8.451665 7.127274 6.366265 6.878897 6.401832 16 17 18 19 20 16 C 0.000000 17 C 1.383616 0.000000 18 C 8.411719 7.248036 0.000000 19 O 5.993504 4.950413 3.172175 0.000000 20 C 5.290618 4.394640 4.274004 3.990999 0.000000 21 N 5.615916 4.566347 3.225803 2.961890 1.170526 22 C 4.864340 3.954937 4.518781 1.393582 4.227099 23 H 4.576875 3.441871 5.829293 5.128533 2.965981 24 H 6.746242 5.549481 7.034662 6.719725 5.820785 25 H 8.356951 7.308490 8.270250 8.611582 6.760930 26 H 9.323297 8.275439 7.682913 8.791017 6.319374 27 H 8.919719 7.802247 5.564406 7.180477 4.724044 28 H 7.410246 6.165658 3.471511 4.738663 3.208441 29 H 3.866510 3.400502 7.555140 6.572363 3.628397 30 H 3.397640 3.874148 9.481491 7.985028 5.373619 31 H 2.148773 3.385918 10.061501 7.854977 6.401674 32 H 1.083458 2.140667 8.938005 6.261009 6.119510 33 H 2.153892 1.083337 6.868474 4.331009 4.671987 34 H 8.762377 7.703025 1.094962 3.480388 4.504436 35 H 9.020258 7.817701 1.094690 3.441258 5.255062 36 H 8.825992 7.632098 1.095732 4.074887 4.292316 37 H 4.042116 3.208216 4.846180 2.080543 3.516439 38 H 4.655217 3.652091 5.057454 2.069216 4.752306 39 H 5.278728 4.593437 5.143308 2.045894 5.079395 21 22 23 24 25 21 N 0.000000 22 C 3.461064 0.000000 23 H 3.269838 5.033521 0.000000 24 H 5.705623 6.792945 3.189349 0.000000 25 H 6.919404 8.821087 4.347275 2.476077 0.000000 26 H 6.580020 9.264567 4.876134 4.285240 2.475983 27 H 4.841535 7.893021 4.461895 4.953938 4.291440 28 H 2.823513 5.520737 3.326611 4.298298 4.963141 29 H 4.476874 6.168280 2.342157 5.050126 5.629499 30 H 6.272163 7.246145 4.671477 7.195273 7.812348 31 H 7.021820 6.775209 5.859879 8.196499 9.383884 32 H 6.329945 4.995514 5.537371 7.521851 9.273387 33 H 4.567471 3.258808 3.780869 5.491368 7.513162 34 H 3.550298 4.791966 6.508202 8.008030 9.183787 35 H 4.154470 4.824703 6.509160 7.315947 8.670794 36 H 3.403468 5.354520 5.720322 6.784550 7.724463 37 H 3.007214 1.101220 4.461395 6.655961 8.537601 38 H 4.016021 1.100470 4.889040 6.238324 8.434411 39 H 4.353720 1.096355 6.074106 7.848507 9.909041 26 27 28 29 30 26 H 0.000000 27 H 2.473344 0.000000 28 H 4.291574 2.480425 0.000000 29 H 5.999014 5.826710 5.245305 0.000000 30 H 8.309166 8.217912 7.607904 2.476068 0.000000 31 H 10.210248 9.966272 8.832462 4.282306 2.474324 32 H 10.325463 9.884511 8.242714 4.949902 4.290465 33 H 8.567467 8.003694 6.129190 4.285654 4.957313 34 H 8.452449 6.208031 4.275994 8.004865 9.774828 35 H 8.222165 6.216128 4.127308 8.383620 10.330082 36 H 6.892700 4.681960 2.882184 7.477052 9.554166 37 H 8.918461 7.592976 5.372171 5.274940 6.225980 38 H 9.158232 8.031917 5.671889 6.168727 7.281544 39 H 10.349657 8.920489 6.542199 7.029420 7.851098 31 32 33 34 35 31 H 0.000000 32 H 2.473894 0.000000 33 H 4.290967 2.484175 0.000000 34 H 10.308202 9.252419 7.368233 0.000000 35 H 10.787741 9.475193 7.311015 1.761358 0.000000 36 H 10.389353 9.453264 7.353180 1.762077 1.763341 37 H 5.833003 4.293884 2.761527 5.064459 5.360141 38 H 6.718565 4.736473 2.747851 5.512030 5.237177 39 H 7.103005 5.209251 3.882173 5.246453 5.368931 36 37 38 39 36 H 0.000000 37 H 5.556956 0.000000 38 H 5.827676 1.773305 0.000000 39 H 6.078104 1.774453 1.773063 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2792798 0.2146229 0.1471070 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2041.4367059631 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2041.4058291313 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46676274 A.U. after 5 cycles Convg = 0.6870D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13372512D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019144 0.000026316 -0.000048175 2 16 0.000263180 -0.000036626 -0.000448392 3 7 0.000075875 0.000028413 -0.000334953 4 6 0.000062256 0.000141734 -0.000184910 5 6 0.000075708 0.000164403 -0.000140280 6 13 -0.000322766 -0.000414085 -0.000007061 7 8 -0.000001057 0.000026056 -0.000194962 8 6 0.000287863 0.000030132 -0.000107094 9 6 0.000219854 0.000062980 0.000007083 10 6 -0.000131764 0.000087560 0.000193978 11 6 -0.000401061 0.000082576 0.000256918 12 6 -0.000311953 0.000049849 0.000128762 13 6 0.000148602 0.000224573 -0.000049146 14 6 0.000169884 0.000235508 0.000056057 15 6 0.000118874 0.000196675 0.000075518 16 6 0.000044536 0.000131628 -0.000025117 17 6 0.000023426 0.000110534 -0.000141048 18 6 -0.000132240 -0.000043849 -0.000184182 19 8 -0.000455988 -0.000374454 0.000225797 20 6 0.000491984 -0.000142159 0.000557743 21 7 0.000196992 -0.000385186 0.000152319 22 6 -0.000341876 -0.000257408 0.000180332 23 1 0.000005989 0.000019588 -0.000006254 24 1 0.000045589 0.000000533 -0.000020092 25 1 0.000036471 0.000005714 -0.000003702 26 1 -0.000016233 0.000009343 0.000024338 27 1 -0.000056156 0.000009118 0.000033749 28 1 -0.000042121 0.000003042 0.000015779 29 1 0.000015874 0.000022047 -0.000005203 30 1 0.000019032 0.000023536 0.000010527 31 1 0.000011382 0.000018128 0.000013766 32 1 0.000000153 0.000008141 -0.000001039 33 1 -0.000002662 0.000004642 -0.000018770 34 1 -0.000005462 -0.000008113 -0.000010382 35 1 -0.000024909 0.000003213 -0.000021267 36 1 0.000000020 -0.000001238 -0.000027622 37 1 -0.000027934 -0.000024008 0.000013041 38 1 -0.000029796 -0.000017118 0.000013700 39 1 -0.000028709 -0.000021740 0.000020246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557743 RMS 0.000163447 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000068 Magnitude of corrector gradient = 0.0017692627 Magnitude of analytic gradient = 0.0017679457 Magnitude of difference = 0.0000298957 Angle between gradients (degrees)= 0.9676 Pt 85 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17217 NET REACTION COORDINATE UP TO THIS POINT = 7.58156 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.864540 -1.400153 -0.611833 2 16 0 1.177409 -0.022009 -1.537631 3 7 0 -0.485322 -0.009407 -1.222209 4 6 0 -0.998848 -0.781256 -0.339805 5 6 0 -2.430304 -0.791537 -0.067464 6 13 0 1.234289 2.520893 0.444959 7 8 0 1.741348 1.218667 -0.847515 8 6 0 1.759342 -2.655263 -1.204503 9 6 0 2.293546 -3.755021 -0.549417 10 6 0 2.936723 -3.586208 0.672686 11 6 0 3.041567 -2.324652 1.246294 12 6 0 2.499881 -1.215953 0.607297 13 6 0 -2.916725 -1.670755 0.901828 14 6 0 -4.277185 -1.732502 1.164489 15 6 0 -5.151184 -0.910770 0.463568 16 6 0 -4.668666 -0.020331 -0.493697 17 6 0 -3.312695 0.042017 -0.761791 18 6 0 2.919143 3.222712 1.118027 19 8 0 0.108458 3.580271 -0.308459 20 6 0 -0.232293 0.610300 2.337904 21 7 0 0.334567 1.367905 1.648676 22 6 0 -1.212314 3.383469 -0.706742 23 1 0 -0.395305 -1.484813 0.240382 24 1 0 1.268997 -2.772414 -2.165729 25 1 0 2.217322 -4.738558 -0.996971 26 1 0 3.363339 -4.444707 1.178087 27 1 0 3.542548 -2.198599 2.198274 28 1 0 2.568853 -0.229599 1.046975 29 1 0 -2.223732 -2.292026 1.458587 30 1 0 -4.653847 -2.414325 1.917281 31 1 0 -6.215138 -0.958238 0.666472 32 1 0 -5.355232 0.624074 -1.029655 33 1 0 -2.918344 0.728953 -1.500861 34 1 0 2.756366 3.949178 1.920940 35 1 0 3.485757 3.732642 0.332339 36 1 0 3.563342 2.434134 1.522765 37 1 0 -1.772841 2.745097 -0.006045 38 1 0 -1.269897 2.910126 -1.698534 39 1 0 -1.731728 4.347034 -0.768011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796812 0.000000 3 N 2.797961 1.692432 0.000000 4 C 2.942112 2.597564 1.279882 0.000000 5 C 4.371777 3.971040 2.393349 1.457169 0.000000 6 Al 4.109578 3.224942 3.484097 4.062874 4.966288 7 O 2.632288 1.527601 2.570335 3.430180 4.695964 8 C 1.391986 2.717287 3.469782 3.444883 4.724349 9 C 2.394441 4.019666 4.712153 4.441518 5.597257 10 C 2.752890 4.547989 5.300428 4.937775 6.096146 11 C 2.385944 4.065402 4.888028 4.606814 5.832476 12 C 1.387035 2.788396 3.703281 3.650626 4.994213 13 C 5.022438 5.042941 3.630886 2.451757 1.396122 14 C 6.402074 6.322961 4.800376 3.730317 2.411243 15 C 7.114518 6.696699 5.042278 4.231320 2.774779 16 C 6.678371 5.938551 4.246317 3.751033 2.405555 17 C 5.376439 4.557089 2.865077 2.491934 1.398397 18 C 5.047325 4.540305 5.245349 5.788583 6.792361 19 O 5.289659 3.953472 3.751440 4.500004 5.061235 20 C 4.139998 4.172152 3.622495 3.113545 3.547139 21 N 3.887527 3.576982 3.288038 3.217289 3.905488 22 C 5.688504 4.242456 3.507966 4.186304 4.395776 23 H 2.416679 2.788289 2.079447 1.093560 2.171779 24 H 2.156934 2.822698 3.406182 3.527298 4.691633 25 H 3.379014 4.859997 5.451596 5.141582 6.167933 26 H 3.836603 5.631490 6.343935 5.895214 6.961563 27 H 3.368965 4.928328 5.719791 5.392122 6.541281 28 H 2.148930 2.942686 3.811256 3.867296 5.152604 29 H 4.668623 5.069326 3.926714 2.648958 2.150109 30 H 7.065007 7.187708 5.746010 4.595690 3.393640 31 H 8.192102 7.770736 6.107224 5.315411 3.858940 32 H 7.509805 6.584137 4.914712 4.629139 3.388948 33 H 5.310315 4.164191 2.557815 2.704302 2.145857 34 H 5.985452 5.497740 6.004858 6.449001 7.302717 35 H 5.464924 4.787762 5.673537 6.398339 7.458406 36 H 4.705762 4.592531 5.467857 5.884002 6.989819 37 H 5.548028 4.325113 3.274760 3.625690 3.597750 38 H 5.439129 3.822645 3.060411 3.942831 4.208235 39 H 6.781422 5.305085 4.553943 5.198060 5.232942 6 7 8 9 10 6 Al 0.000000 7 O 1.903520 0.000000 8 C 5.457930 3.890386 0.000000 9 C 6.441887 5.013119 1.387076 0.000000 10 C 6.344038 5.179455 2.403482 1.391298 0.000000 11 C 5.233326 4.316216 2.785644 2.414553 1.389799 12 C 3.948682 2.935852 2.429533 2.797754 2.411061 13 C 5.916888 5.753834 5.222211 5.796309 6.163142 14 C 6.998960 6.998593 6.550059 7.085377 7.464487 15 C 7.249202 7.332151 7.319911 8.033674 8.521499 16 C 6.494904 6.538240 6.983366 7.900849 8.480441 17 C 5.317531 5.189914 5.761673 6.774403 7.367290 18 C 1.945328 3.044134 6.425720 7.201424 6.823491 19 O 1.719715 2.921316 6.512312 7.657623 7.766605 20 C 3.063408 3.796348 5.213364 5.811413 5.516004 21 N 1.894153 2.869194 5.133859 5.908772 5.680406 22 C 2.838366 3.664738 6.748688 7.954486 8.227620 23 H 4.329331 3.613531 2.846077 3.606598 3.962974 24 H 5.902203 4.229602 1.085411 2.151205 3.391190 25 H 7.466267 5.978079 2.143113 1.083264 2.152488 26 H 7.320513 6.229585 3.384029 2.145785 1.083721 27 H 5.538571 4.919233 3.868754 3.395918 2.149395 28 H 3.115877 2.524150 3.407097 3.879802 3.397388 29 H 6.012449 5.776238 4.805088 5.155409 5.377997 30 H 7.822676 7.857560 7.136707 7.493220 7.780687 31 H 8.224803 8.386700 8.364973 9.038699 9.521703 32 H 7.013858 7.123774 7.835930 8.826716 9.454151 33 H 4.923579 4.730688 5.781133 6.940827 7.591228 34 H 2.556410 4.018743 7.374354 8.103798 7.640203 35 H 2.559322 3.279495 6.793212 7.633083 7.347302 36 H 2.567816 3.227266 6.049328 6.649208 6.112267 37 H 3.049017 3.922701 6.563270 7.686501 7.919981 38 H 3.319189 3.557087 6.355621 7.644789 8.094486 39 H 3.688271 4.674960 7.836470 9.049525 9.316994 11 12 13 14 15 11 C 0.000000 12 C 1.389588 0.000000 13 C 6.003955 5.443640 0.000000 14 C 7.343123 6.819524 1.386959 0.000000 15 C 8.350622 7.658498 2.400512 1.389391 0.000000 16 C 8.233174 7.350494 2.782209 2.415444 1.393579 17 C 7.071787 6.102699 2.420332 2.791006 2.406107 18 C 5.550198 4.487580 7.619063 8.737474 9.090884 19 O 6.774106 5.437029 6.179790 7.044786 6.959117 20 C 4.530311 3.714159 3.804169 4.819417 5.479259 21 N 4.596166 3.528368 4.512443 5.578102 6.057253 22 C 7.381904 6.054897 5.571148 6.250448 5.943467 23 H 3.678217 2.930702 2.613359 3.998039 4.795594 24 H 3.870968 3.409886 5.305075 6.552244 7.183150 25 H 3.396846 3.881013 6.274974 7.475755 8.430897 26 H 2.145419 3.390607 6.870977 8.107642 9.246424 27 H 1.083114 2.141017 6.609205 7.901530 8.958163 28 H 2.156950 1.082113 5.673585 7.010048 7.771958 29 H 5.269678 4.918857 1.084525 2.148541 3.386429 30 H 7.725132 7.370752 2.145142 1.083260 2.149721 31 H 9.374959 8.719029 3.382692 2.145499 1.084168 32 H 9.185922 8.232139 3.865642 3.395572 2.151069 33 H 7.238225 6.130592 3.395809 3.874184 3.396064 34 H 6.316441 5.335731 8.050229 9.073287 9.395338 35 H 6.141941 5.053330 8.397190 9.530139 9.806898 36 H 4.795283 3.910520 7.695904 8.886118 9.394320 37 H 7.102762 5.858520 4.651070 5.262203 4.999910 38 H 7.393487 6.045876 5.518913 6.228538 5.859891 39 H 8.447080 7.123539 6.356600 6.868382 6.391711 16 17 18 19 20 16 C 0.000000 17 C 1.383625 0.000000 18 C 8.407724 7.244746 0.000000 19 O 5.984945 4.942574 3.172170 0.000000 20 C 5.300667 4.406805 4.271340 3.992503 0.000000 21 N 5.616877 4.568463 3.225202 2.962443 1.170611 22 C 4.855677 3.947142 4.519354 1.393485 4.233293 23 H 4.576592 3.441907 5.823798 5.119578 2.969120 24 H 6.754664 5.557334 7.031897 6.719592 5.829180 25 H 8.362523 7.313706 8.267261 8.609546 6.762566 26 H 9.321109 8.274252 7.680510 8.786601 6.310852 27 H 8.911542 7.795941 5.562929 7.174401 4.707317 28 H 7.402645 6.159385 3.470764 4.733483 3.196615 29 H 3.866485 3.400540 7.548343 6.560902 3.628020 30 H 3.397682 3.874239 9.474448 7.972995 5.373586 31 H 2.148776 3.385945 10.055811 7.844516 6.406905 32 H 1.083458 2.140677 8.934805 6.253889 6.130673 33 H 2.153934 1.083337 6.866853 4.325895 4.686691 34 H 8.758913 7.700419 1.094951 3.481053 4.500449 35 H 9.014530 7.812604 1.094708 3.440928 5.253114 36 H 8.823631 7.630289 1.095746 4.074707 4.289250 37 H 4.033757 3.201397 4.848337 2.080447 3.524875 38 H 4.646595 3.643702 5.057547 2.069122 4.760111 39 H 5.270173 4.586138 5.143135 2.045824 5.085095 21 22 23 24 25 21 N 0.000000 22 C 3.464582 0.000000 23 H 3.264048 5.026401 0.000000 24 H 5.706583 6.795619 3.196433 0.000000 25 H 6.916149 8.821222 4.352439 2.476093 0.000000 26 H 6.571254 9.261184 4.875210 4.285316 2.476001 27 H 4.828369 7.887161 4.455280 4.954070 4.291527 28 H 2.811779 5.516068 3.318492 4.298488 4.963064 29 H 4.469466 6.158153 2.340676 5.056243 5.633671 30 H 6.265915 7.234919 4.670242 7.202727 7.817154 31 H 7.019566 6.764937 5.859120 8.205173 9.389582 32 H 6.332500 4.988216 5.537262 7.530419 9.279142 33 H 4.572666 3.253862 3.781324 5.498677 7.518155 34 H 3.549958 4.793241 6.502735 8.005806 9.180498 35 H 4.153881 4.824260 6.503302 7.312327 8.668173 36 H 3.402600 5.355262 5.716077 6.780645 7.720645 37 H 3.012628 1.101220 4.455386 6.660326 8.538644 38 H 4.019524 1.100464 4.882601 6.241436 8.435358 39 H 4.357196 1.096358 6.067398 7.851401 9.909359 26 27 28 29 30 26 H 0.000000 27 H 2.473439 0.000000 28 H 4.291333 2.480026 0.000000 29 H 5.994004 5.814280 5.233728 0.000000 30 H 8.303261 8.204047 7.595911 2.476048 0.000000 31 H 10.206098 9.954765 8.822369 4.282260 2.474336 32 H 10.323766 9.877120 8.236035 4.949876 4.290482 33 H 8.567559 7.999830 6.125327 4.285689 4.957405 34 H 8.448524 6.204043 4.273307 7.997985 9.767570 35 H 8.221880 6.218083 4.129258 8.376355 10.322325 36 H 6.890375 4.681769 2.882856 7.472010 9.549104 37 H 8.914920 7.586337 5.367307 5.265079 6.214419 38 H 9.156168 8.027690 5.668483 6.159513 7.271521 39 H 10.346096 8.914154 6.537181 7.019752 7.839996 31 32 33 34 35 31 H 0.000000 32 H 2.473863 0.000000 33 H 4.291014 2.484242 0.000000 34 H 10.302636 9.249883 7.367557 0.000000 35 H 10.780694 9.470022 7.307208 1.761407 0.000000 36 H 10.385572 9.451567 7.352701 1.762133 1.763308 37 H 5.822454 4.287195 2.758893 5.067228 5.361213 38 H 6.709166 4.728995 2.741162 5.512805 5.236146 39 H 7.092575 5.201794 3.877581 5.247069 5.367532 36 37 38 39 36 H 0.000000 37 H 5.559569 0.000000 38 H 5.827824 1.773333 0.000000 39 H 6.078207 1.774397 1.773094 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2794723 0.2146420 0.1472795 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2041.7049625473 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2041.6740611093 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46684455 A.U. after 9 cycles Convg = 0.9209D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13251299D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032436 0.000024390 -0.000036315 2 16 0.000255119 -0.000032591 -0.000415407 3 7 0.000072477 0.000008091 -0.000303433 4 6 0.000061667 0.000121899 -0.000175671 5 6 0.000075069 0.000154757 -0.000117260 6 13 -0.000299876 -0.000367164 -0.000009800 7 8 -0.000006665 0.000028982 -0.000182288 8 6 0.000278216 0.000036459 -0.000099808 9 6 0.000210652 0.000061198 0.000021629 10 6 -0.000140228 0.000081433 0.000171443 11 6 -0.000382982 0.000067698 0.000238889 12 6 -0.000291785 0.000042321 0.000104086 13 6 0.000136744 0.000226519 -0.000025818 14 6 0.000155355 0.000240494 0.000061061 15 6 0.000114044 0.000199719 0.000060715 16 6 0.000054665 0.000126721 -0.000033006 17 6 0.000034442 0.000101223 -0.000131060 18 6 -0.000125591 -0.000022234 -0.000167002 19 8 -0.000437345 -0.000357731 0.000219929 20 6 0.000500364 -0.000109877 0.000408224 21 7 0.000146530 -0.000414919 0.000181458 22 6 -0.000335549 -0.000270792 0.000197522 23 1 0.000004834 0.000018639 -0.000009708 24 1 0.000049186 0.000003757 -0.000007318 25 1 0.000036194 0.000011226 0.000001922 26 1 -0.000018429 0.000008994 0.000020600 27 1 -0.000060193 0.000005267 0.000018068 28 1 -0.000041542 -0.000002348 0.000009001 29 1 0.000014166 0.000022451 -0.000002046 30 1 0.000017665 0.000025595 0.000009692 31 1 0.000011902 0.000018693 0.000010992 32 1 0.000001868 0.000007487 -0.000002606 33 1 -0.000002834 0.000001231 -0.000016679 34 1 -0.000006066 -0.000007094 -0.000010479 35 1 -0.000026552 0.000002773 -0.000014673 36 1 -0.000003975 0.000004674 -0.000027344 37 1 -0.000024414 -0.000021007 0.000018660 38 1 -0.000030637 -0.000024596 0.000015421 39 1 -0.000028932 -0.000022339 0.000018411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000500364 RMS 0.000153714 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.864589 -1.400141 -0.611849 2 16 0 1.177420 -0.022007 -1.537624 3 7 0 -0.485301 -0.009465 -1.222172 4 6 0 -0.998830 -0.781339 -0.339798 5 6 0 -2.430276 -0.791536 -0.067398 6 13 0 1.234301 2.520942 0.444955 7 8 0 1.741325 1.218686 -0.847509 8 6 0 1.759387 -2.655242 -1.204507 9 6 0 2.293535 -3.755015 -0.549409 10 6 0 2.936663 -3.586228 0.672692 11 6 0 3.041528 -2.324679 1.246281 12 6 0 2.499907 -1.215963 0.607268 13 6 0 -2.916739 -1.670671 0.901945 14 6 0 -4.277211 -1.732384 1.164542 15 6 0 -5.151172 -0.910693 0.463522 16 6 0 -4.668601 -0.020304 -0.493755 17 6 0 -3.312621 0.042005 -0.761787 18 6 0 2.919106 3.222821 1.118064 19 8 0 0.108403 3.580257 -0.308440 20 6 0 -0.232314 0.610117 2.337505 21 7 0 0.334588 1.367917 1.648639 22 6 0 -1.212396 3.383299 -0.706575 23 1 0 -0.395294 -1.484950 0.240320 24 1 0 1.269070 -2.772373 -2.165730 25 1 0 2.217311 -4.738544 -0.996954 26 1 0 3.363221 -4.444741 1.178111 27 1 0 3.542471 -2.198643 2.198260 28 1 0 2.568873 -0.229614 1.046936 29 1 0 -2.223776 -2.291909 1.458775 30 1 0 -4.653914 -2.414150 1.917360 31 1 0 -6.215134 -0.958148 0.666370 32 1 0 -5.355131 0.624081 -1.029781 33 1 0 -2.918238 0.728879 -1.500891 34 1 0 2.756261 3.949267 1.920978 35 1 0 3.485725 3.732786 0.332415 36 1 0 3.563312 2.434268 1.522813 37 1 0 -1.772843 2.745138 -0.005629 38 1 0 -1.270048 2.909638 -1.698212 39 1 0 -1.731836 4.346831 -0.768100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796806 0.000000 3 N 2.797939 1.692427 0.000000 4 C 2.942124 2.597582 1.279877 0.000000 5 C 4.371807 3.971047 2.393338 1.457170 0.000000 6 Al 4.109621 3.224972 3.484150 4.062975 4.966300 7 O 2.632296 1.527602 2.570329 3.430207 4.695937 8 C 1.391973 2.717273 3.469737 3.444850 4.724372 9 C 2.394436 4.019655 4.712079 4.441435 5.597225 10 C 2.752883 4.547978 5.300339 4.937676 6.096070 11 C 2.385917 4.065380 4.887944 4.606738 5.832402 12 C 1.387010 2.788380 3.703237 3.650616 4.994199 13 C 5.022535 5.042988 3.630891 2.451778 1.396120 14 C 6.402161 6.322981 4.800357 3.730323 2.411232 15 C 7.114554 6.696673 5.042234 4.231312 2.774770 16 C 6.678358 5.938487 4.246258 3.751013 2.405552 17 C 5.376409 4.557027 2.865020 2.491907 1.398392 18 C 5.047414 4.540381 5.245414 5.788685 6.792369 19 O 5.289670 3.953479 3.751465 4.500052 5.061182 20 C 4.139665 4.171756 3.622041 3.113141 3.546721 21 N 3.887526 3.576944 3.288002 3.217326 3.905445 22 C 5.688418 4.242402 3.507898 4.186208 4.395569 23 H 2.416704 2.788318 2.079433 1.093554 2.171788 24 H 2.156898 2.822664 3.406139 3.527267 4.691681 25 H 3.379002 4.859981 5.451516 5.141487 6.167901 26 H 3.836593 5.631476 6.343829 5.895087 6.961452 27 H 3.368917 4.928289 5.719686 5.392022 6.541167 28 H 2.148887 2.942650 3.811206 3.867290 5.152570 29 H 4.668776 5.069418 3.926744 2.648996 2.150108 30 H 7.065126 7.187748 5.745999 4.595702 3.393627 31 H 8.192139 7.770702 6.107174 5.315400 3.858928 32 H 7.509760 6.584038 4.914635 4.629108 3.388943 33 H 5.310231 4.164084 2.557737 2.704260 2.145850 34 H 5.985521 5.497789 6.004888 6.449066 7.302672 35 H 5.465039 4.787879 5.673643 6.398470 7.458445 36 H 4.705862 4.592607 5.467910 5.884096 6.989827 37 H 5.548130 4.325292 3.274992 3.625852 3.597791 38 H 5.438780 3.822360 3.060000 3.942354 4.207657 39 H 6.781325 5.304968 4.553827 5.197968 5.232745 6 7 8 9 10 6 Al 0.000000 7 O 1.903525 0.000000 8 C 5.457959 3.890384 0.000000 9 C 6.441922 5.013133 1.387072 0.000000 10 C 6.344086 5.179483 2.403455 1.391271 0.000000 11 C 5.233377 4.316239 2.785592 2.414510 1.389786 12 C 3.948742 2.935871 2.429490 2.797727 2.411056 13 C 5.916890 5.753828 5.222325 5.796367 6.163135 14 C 6.998953 6.998567 6.550158 7.085433 7.464492 15 C 7.249187 7.332092 7.319945 8.033669 8.521462 16 C 6.494871 6.538149 6.983344 7.900790 8.480357 17 C 5.317504 5.189827 5.761632 6.774322 7.367181 18 C 1.945322 3.044208 6.425800 7.201528 6.823622 19 O 1.719709 2.921309 6.512306 7.657615 7.766607 20 C 3.063324 3.796040 5.212992 5.811072 5.515734 21 N 1.894149 2.869135 5.133839 5.908749 5.680389 22 C 2.838310 3.664680 6.748585 7.954355 8.227477 23 H 4.329506 3.613608 2.846008 3.606475 3.962860 24 H 5.902209 4.229573 1.085393 2.151187 3.391145 25 H 7.466294 5.978084 2.143111 1.083253 2.152446 26 H 7.320557 6.229614 3.384001 2.145758 1.083718 27 H 5.538610 4.919245 3.868681 3.395853 2.149360 28 H 3.115930 2.524149 3.407042 3.879765 3.397379 29 H 6.012458 5.776266 4.805275 5.155539 5.378041 30 H 7.822671 7.857550 7.136849 7.493325 7.780735 31 H 8.224790 8.386637 8.365005 9.038696 9.521673 32 H 7.013810 7.123655 7.835869 8.826626 9.454045 33 H 4.923554 4.730576 5.781028 6.940691 7.591079 34 H 2.556388 4.018792 7.374412 8.103881 7.640317 35 H 2.559325 3.279611 6.793326 7.633223 7.347464 36 H 2.567798 3.227337 6.049424 6.649335 6.112427 37 H 3.048967 3.922779 6.563387 7.686554 7.919960 38 H 3.319038 3.556878 6.355242 7.644375 8.094065 39 H 3.688271 4.674874 7.836333 9.049383 9.316877 11 12 13 14 15 11 C 0.000000 12 C 1.389583 0.000000 13 C 6.003935 5.443680 0.000000 14 C 7.343122 6.819573 1.386957 0.000000 15 C 8.350593 7.658516 2.400515 1.389392 0.000000 16 C 8.233101 7.350467 2.782213 2.415440 1.393573 17 C 7.071686 6.102646 2.420328 2.790991 2.406093 18 C 5.550332 4.487700 7.619059 8.737459 9.090860 19 O 6.774116 5.437053 6.179706 7.044674 6.959000 20 C 4.530103 3.713936 3.803809 4.819165 5.479036 21 N 4.596159 3.528385 4.512394 5.578074 6.057238 22 C 7.381770 6.054799 5.570883 6.250150 5.943185 23 H 3.678159 2.930734 2.613412 3.998085 4.795619 24 H 3.870898 3.409823 5.305221 6.552368 7.183197 25 H 3.396790 3.880975 6.275040 7.475820 8.430894 26 H 2.145413 3.390602 6.870927 8.107606 9.246352 27 H 1.083094 2.140993 6.609129 7.901481 8.958100 28 H 2.156951 1.082104 5.673588 7.010065 7.771957 29 H 5.269692 4.918934 1.084524 2.148543 3.386433 30 H 7.725166 7.370832 2.145136 1.083257 2.149719 31 H 9.374940 8.719055 3.382691 2.145498 1.084166 32 H 9.185833 8.232091 3.865645 3.395569 2.151066 33 H 7.238092 6.130501 3.395802 3.874165 3.396043 34 H 6.316565 5.335837 8.050159 9.073207 9.395259 35 H 6.142096 5.053464 8.397217 9.530146 9.806889 36 H 4.795446 3.910657 7.695912 8.886121 9.394312 37 H 7.102710 5.858529 4.650974 5.262068 4.999831 38 H 7.393091 6.045526 5.518301 6.227901 5.859278 39 H 8.446998 7.123480 6.356365 6.868107 6.391425 16 17 18 19 20 16 C 0.000000 17 C 1.383620 0.000000 18 C 8.407682 7.244712 0.000000 19 O 5.984826 4.942485 3.172180 0.000000 20 C 5.300388 4.406433 4.271382 3.992348 0.000000 21 N 5.616842 4.568406 3.225199 2.962392 1.170545 22 C 4.855426 3.946928 4.519332 1.393490 4.232909 23 H 4.576593 3.441890 5.823985 5.119685 2.968847 24 H 6.754652 5.557308 7.031947 6.719567 5.828766 25 H 8.362462 7.313624 8.267355 8.609529 6.762208 26 H 9.320995 8.274114 7.680648 8.786596 6.310599 27 H 8.911442 7.795811 5.563064 7.174402 4.707178 28 H 7.402605 6.159320 3.470884 4.733505 3.196460 29 H 3.866488 3.400534 7.548348 6.560826 3.627650 30 H 3.397674 3.874221 9.474437 7.972877 5.373385 31 H 2.148768 3.385930 10.055788 7.844392 6.406738 32 H 1.083458 2.140673 8.934746 6.253760 6.130421 33 H 2.153920 1.083333 6.866823 4.325835 4.686318 34 H 8.758825 7.700342 1.094949 3.481038 4.500555 35 H 9.014503 7.812596 1.094699 3.440968 5.253119 36 H 8.823597 7.630254 1.095737 4.074699 4.289292 37 H 4.033777 3.201503 4.848221 2.080433 3.524460 38 H 4.646013 3.643119 5.057520 2.069136 4.759380 39 H 5.269889 4.585897 5.143177 2.045825 5.084917 21 22 23 24 25 21 N 0.000000 22 C 3.464384 0.000000 23 H 3.264191 5.026342 0.000000 24 H 5.706546 6.795521 3.196348 0.000000 25 H 6.916117 8.821085 4.352290 2.476091 0.000000 26 H 6.571226 9.261022 4.875065 4.285272 2.475953 27 H 4.828348 7.887008 4.455209 4.953980 4.291450 28 H 2.811793 5.515970 3.318552 4.298411 4.963017 29 H 4.469407 6.157890 2.340761 5.056467 5.633816 30 H 6.265892 7.234604 4.670302 7.202895 7.817274 31 H 7.019565 6.764653 5.859145 8.205213 9.389578 32 H 6.332467 4.987985 5.537251 7.530360 9.279046 33 H 4.572613 3.253733 3.781283 5.498575 7.518014 34 H 3.549934 4.793182 6.502894 8.005834 9.180570 35 H 4.153879 4.824311 6.503504 7.312413 8.668307 36 H 3.402586 5.355205 5.716260 6.780709 7.720763 37 H 3.012409 1.101215 4.455533 6.660496 8.538709 38 H 4.019101 1.100465 4.882162 6.241069 8.434935 39 H 4.357139 1.096357 6.067366 7.851234 9.909197 26 27 28 29 30 26 H 0.000000 27 H 2.473417 0.000000 28 H 4.291328 2.480023 0.000000 29 H 5.993997 5.814219 5.233751 0.000000 30 H 8.303268 8.204029 7.595952 2.476048 0.000000 31 H 10.206033 9.954717 8.822379 4.282262 2.474333 32 H 10.323634 9.877011 8.235981 4.949878 4.290477 33 H 8.567388 7.999679 6.125236 4.285681 4.957383 34 H 8.448647 6.204177 4.273419 7.997917 9.767486 35 H 8.222054 6.218235 4.129380 8.376398 10.322335 36 H 6.890546 4.681936 2.882991 7.472030 9.549117 37 H 8.914862 7.586215 5.367265 5.264946 6.214235 38 H 9.155726 8.027289 5.668161 6.158916 7.270875 39 H 10.345970 8.914081 6.537147 7.019533 7.839713 31 32 33 34 35 31 H 0.000000 32 H 2.473860 0.000000 33 H 4.290992 2.484225 0.000000 34 H 10.302558 9.249785 7.367498 0.000000 35 H 10.780680 9.469971 7.307202 1.761396 0.000000 36 H 10.385567 9.451515 7.352661 1.762126 1.763297 37 H 5.822359 4.287255 2.759174 5.067003 5.361180 38 H 6.708569 4.728474 2.740652 5.512761 5.236258 39 H 7.092282 5.201501 3.877384 5.247114 5.367599 36 37 38 39 36 H 0.000000 37 H 5.559436 0.000000 38 H 5.827723 1.773330 0.000000 39 H 6.078221 1.774391 1.773099 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2794781 0.2146458 0.1472808 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2041.7218942377 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2041.6909917884 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46684465 A.U. after 6 cycles Convg = 0.4457D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13252784D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026713 0.000026651 -0.000046866 2 16 0.000253291 -0.000032902 -0.000418003 3 7 0.000074596 0.000015146 -0.000308967 4 6 0.000062500 0.000123311 -0.000168284 5 6 0.000076535 0.000153437 -0.000122650 6 13 -0.000299388 -0.000370585 -0.000009498 7 8 -0.000005179 0.000028205 -0.000181634 8 6 0.000276964 0.000031311 -0.000102259 9 6 0.000204773 0.000059859 0.000007651 10 6 -0.000133700 0.000078501 0.000182648 11 6 -0.000382036 0.000073696 0.000240518 12 6 -0.000288813 0.000045127 0.000117417 13 6 0.000137999 0.000224428 -0.000028664 14 6 0.000154620 0.000241411 0.000062268 15 6 0.000113634 0.000198619 0.000064607 16 6 0.000052578 0.000128038 -0.000033830 17 6 0.000033993 0.000101372 -0.000134415 18 6 -0.000129990 -0.000022447 -0.000167786 19 8 -0.000439951 -0.000355005 0.000216219 20 6 0.000433668 -0.000198424 0.000494962 21 7 0.000212868 -0.000327478 0.000099872 22 6 -0.000335027 -0.000269518 0.000199021 23 1 0.000005660 0.000016066 -0.000006756 24 1 0.000043514 0.000000993 -0.000018272 25 1 0.000033657 0.000005372 -0.000003245 26 1 -0.000016766 0.000008224 0.000022527 27 1 -0.000053513 0.000007808 0.000030412 28 1 -0.000038768 0.000002308 0.000014023 29 1 0.000014455 0.000021864 -0.000002146 30 1 0.000016703 0.000024304 0.000010974 31 1 0.000010182 0.000018262 0.000011642 32 1 0.000001349 0.000007698 -0.000002732 33 1 -0.000001104 0.000003100 -0.000017814 34 1 -0.000006454 -0.000006177 -0.000008869 35 1 -0.000023614 0.000005130 -0.000018628 36 1 -0.000000276 0.000001060 -0.000025076 37 1 -0.000026533 -0.000023501 0.000018744 38 1 -0.000030444 -0.000023999 0.000015236 39 1 -0.000028700 -0.000021266 0.000017652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494962 RMS 0.000153328 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000020 Magnitude of corrector gradient = 0.0016568712 Magnitude of analytic gradient = 0.0016584906 Magnitude of difference = 0.0000504538 Angle between gradients (degrees)= 1.7430 Pt 86 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.864626 -1.400132 -0.611863 2 16 0 1.177428 -0.022005 -1.537617 3 7 0 -0.485285 -0.009506 -1.222140 4 6 0 -0.998810 -0.781394 -0.339776 5 6 0 -2.430254 -0.791543 -0.067354 6 13 0 1.234313 2.520982 0.444946 7 8 0 1.741314 1.218699 -0.847504 8 6 0 1.759406 -2.655231 -1.204520 9 6 0 2.293516 -3.755018 -0.549414 10 6 0 2.936625 -3.586247 0.672697 11 6 0 3.041518 -2.324698 1.246277 12 6 0 2.499937 -1.215969 0.607257 13 6 0 -2.916753 -1.670616 0.902027 14 6 0 -4.277235 -1.732294 1.164585 15 6 0 -5.151166 -0.910633 0.463492 16 6 0 -4.668554 -0.020286 -0.493802 17 6 0 -3.312565 0.041991 -0.761792 18 6 0 2.919081 3.222909 1.118095 19 8 0 0.108364 3.580254 -0.308434 20 6 0 -0.232341 0.609967 2.337246 21 7 0 0.334596 1.367927 1.648579 22 6 0 -1.212456 3.383173 -0.706447 23 1 0 -0.395284 -1.485041 0.240309 24 1 0 1.269085 -2.772354 -2.165741 25 1 0 2.217265 -4.738546 -0.996958 26 1 0 3.363153 -4.444772 1.178122 27 1 0 3.542465 -2.198673 2.198254 28 1 0 2.568929 -0.229620 1.046918 29 1 0 -2.223817 -2.291837 1.458909 30 1 0 -4.653975 -2.414024 1.917419 31 1 0 -6.215138 -0.958080 0.666296 32 1 0 -5.355058 0.624083 -1.029880 33 1 0 -2.918148 0.728827 -1.500913 34 1 0 2.756178 3.949341 1.921011 35 1 0 3.485720 3.732905 0.332481 36 1 0 3.563299 2.434377 1.522868 37 1 0 -1.772842 2.745162 -0.005318 38 1 0 -1.270159 2.909279 -1.697971 39 1 0 -1.731913 4.346684 -0.768168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796802 0.000000 3 N 2.797921 1.692423 0.000000 4 C 2.942131 2.597596 1.279877 0.000000 5 C 4.371826 3.971049 2.393327 1.457171 0.000000 6 Al 4.109656 3.224992 3.484188 4.063042 4.966319 7 O 2.632301 1.527603 2.570328 3.430225 4.695923 8 C 1.391972 2.717266 3.469699 3.444823 4.724376 9 C 2.394437 4.019649 4.712022 4.441373 5.597192 10 C 2.752885 4.547976 5.300279 4.937606 6.096018 11 C 2.385913 4.065377 4.887897 4.606691 5.832365 12 C 1.387007 2.788380 3.703214 3.650610 4.994198 13 C 5.022610 5.043025 3.630896 2.451794 1.396120 14 C 6.402231 6.323001 4.800348 3.730333 2.411229 15 C 7.114586 6.696655 5.042204 4.231312 2.774769 16 C 6.678349 5.938439 4.246213 3.751003 2.405552 17 C 5.376384 4.556977 2.864976 2.491892 1.398391 18 C 5.047489 4.540444 5.245467 5.788757 6.792386 19 O 5.289685 3.953486 3.751487 4.500088 5.061157 20 C 4.139446 4.171498 3.621734 3.112845 3.546428 21 N 3.887511 3.576886 3.287941 3.217314 3.905398 22 C 5.688356 4.242361 3.507847 4.186134 4.395421 23 H 2.416733 2.788354 2.079438 1.093554 2.171797 24 H 2.156895 2.822651 3.406101 3.527239 4.691689 25 H 3.379002 4.859973 5.451449 5.141408 6.167854 26 H 3.836595 5.631474 6.343762 5.895004 6.961383 27 H 3.368912 4.928287 5.719644 5.391981 6.541129 28 H 2.148883 2.942652 3.811208 3.867317 5.152591 29 H 4.668897 5.069495 3.926774 2.649028 2.150111 30 H 7.065225 7.187787 5.746000 4.595720 3.393627 31 H 8.192172 7.770682 6.107143 5.315400 3.858928 32 H 7.509728 6.583965 4.914579 4.629093 3.388942 33 H 5.310161 4.163993 2.557669 2.704231 2.145846 34 H 5.985581 5.497831 6.004911 6.449104 7.302647 35 H 5.465145 4.787987 5.673744 6.398581 7.458502 36 H 4.705957 4.592685 5.467967 5.884170 6.989853 37 H 5.548200 4.325418 3.275157 3.625960 3.597822 38 H 5.438522 3.822148 3.059697 3.942003 4.207233 39 H 6.781255 5.304881 4.553742 5.197899 5.232610 6 7 8 9 10 6 Al 0.000000 7 O 1.903528 0.000000 8 C 5.457988 3.890388 0.000000 9 C 6.441959 5.013147 1.387072 0.000000 10 C 6.344130 5.179506 2.403452 1.391269 0.000000 11 C 5.233425 4.316261 2.785583 2.414504 1.389785 12 C 3.948791 2.935889 2.429485 2.797725 2.411058 13 C 5.916905 5.753833 5.222401 5.796405 6.163138 14 C 6.998957 6.998557 6.550230 7.085476 7.464508 15 C 7.249183 7.332056 7.319965 8.033666 8.521446 16 C 6.494853 6.538088 6.983317 7.900742 8.480303 17 C 5.317491 5.189768 5.761589 6.774255 7.367106 18 C 1.945322 3.044269 6.425879 7.201624 6.823731 19 O 1.719709 2.921312 6.512310 7.657621 7.766622 20 C 3.063307 3.795853 5.212742 5.810839 5.515549 21 N 1.894138 2.869068 5.133815 5.908731 5.680382 22 C 2.838267 3.664643 6.748509 7.954261 8.227377 23 H 4.329628 3.613668 2.845974 3.606397 3.962782 24 H 5.902228 4.229569 1.085393 2.151185 3.391141 25 H 7.466326 5.978096 2.143109 1.083253 2.152444 26 H 7.320603 6.229640 3.383998 2.145755 1.083718 27 H 5.538664 4.919270 3.868671 3.395845 2.149356 28 H 3.115988 2.524165 3.407036 3.879763 3.397380 29 H 6.012488 5.776303 4.805411 5.155633 5.378084 30 H 7.822684 7.857557 7.136956 7.493408 7.780787 31 H 8.224791 8.386602 8.365024 9.038694 9.521663 32 H 7.013782 7.123575 7.835815 8.826554 9.453976 33 H 4.923527 4.730487 5.780935 6.940580 7.590969 34 H 2.556375 4.018834 7.374474 8.103962 7.640415 35 H 2.559344 3.279717 6.793439 7.633353 7.347601 36 H 2.567799 3.227408 6.049527 6.649459 6.112563 37 H 3.048930 3.922838 6.563467 7.686588 7.919944 38 H 3.318922 3.556729 6.354960 7.644070 8.093760 39 H 3.688269 4.674815 7.836232 9.049282 9.316799 11 12 13 14 15 11 C 0.000000 12 C 1.389582 0.000000 13 C 6.003942 5.443723 0.000000 14 C 7.343144 6.819624 1.386958 0.000000 15 C 8.350592 7.658542 2.400518 1.389393 0.000000 16 C 8.233067 7.350458 2.782217 2.415440 1.393572 17 C 7.071628 6.102617 2.420327 2.790986 2.406089 18 C 5.550439 4.487792 7.619071 8.737458 9.090851 19 O 6.774140 5.437082 6.179658 7.044603 6.958921 20 C 4.529969 3.713791 3.803548 4.818971 5.478870 21 N 4.596166 3.528394 4.512355 5.578047 6.057215 22 C 7.381681 6.054732 5.570691 6.249931 5.942976 23 H 3.678124 2.930759 2.613449 3.998121 4.795641 24 H 3.870889 3.409816 5.305306 6.552440 7.183209 25 H 3.396786 3.880974 6.275068 7.475851 8.430872 26 H 2.145415 3.390604 6.870909 8.107605 9.246321 27 H 1.083093 2.140992 6.609126 7.901500 8.958106 28 H 2.156951 1.082103 5.673638 7.010124 7.772003 29 H 5.269729 4.919010 1.084524 2.148544 3.386436 30 H 7.725219 7.370910 2.145138 1.083258 2.149718 31 H 9.374950 8.719089 3.382694 2.145499 1.084167 32 H 9.185787 8.232068 3.865649 3.395570 2.151067 33 H 7.238003 6.130437 3.395799 3.874160 3.396039 34 H 6.316664 5.335919 8.050117 9.073150 9.395201 35 H 6.142222 5.053575 8.397266 9.530177 9.806906 36 H 4.795576 3.910768 7.695939 8.886140 9.394321 37 H 7.102677 5.858535 4.650903 5.261964 4.999769 38 H 7.392811 6.045276 5.517852 6.227434 5.858828 39 H 8.446950 7.123444 6.356202 6.867909 6.391218 16 17 18 19 20 16 C 0.000000 17 C 1.383619 0.000000 18 C 8.407659 7.244697 0.000000 19 O 5.984746 4.942428 3.172194 0.000000 20 C 5.300191 4.406179 4.271447 3.992281 0.000000 21 N 5.616799 4.568346 3.225203 2.962342 1.170548 22 C 4.855240 3.946773 4.519319 1.393492 4.232654 23 H 4.576599 3.441884 5.824115 5.119764 2.968627 24 H 6.754614 5.557259 7.032016 6.719560 5.828487 25 H 8.362394 7.313539 8.267452 8.609527 6.761957 26 H 9.320929 8.274027 7.680764 8.786611 6.310430 27 H 8.911418 7.795761 5.563174 7.174436 4.707116 28 H 7.402621 6.159317 3.470970 4.733550 3.196399 29 H 3.866492 3.400535 7.548377 6.560794 3.627385 30 H 3.397673 3.874218 9.474445 7.972807 5.373231 31 H 2.148769 3.385927 10.055782 7.844313 6.406614 32 H 1.083457 2.140672 8.934712 6.253671 6.130250 33 H 2.153918 1.083332 6.866797 4.325785 4.686059 34 H 8.758761 7.700290 1.094950 3.481030 4.500657 35 H 9.014508 7.812615 1.094699 3.441018 5.253171 36 H 8.823588 7.630248 1.095737 4.074711 4.289355 37 H 4.033790 3.201583 4.848138 2.080431 3.524174 38 H 4.645585 3.642690 5.057502 2.069141 4.758873 39 H 5.269684 4.585726 5.143210 2.045823 5.084817 21 22 23 24 25 21 N 0.000000 22 C 3.464208 0.000000 23 H 3.264256 5.026293 0.000000 24 H 5.706507 6.795447 3.196307 0.000000 25 H 6.916091 8.820981 4.352187 2.476088 0.000000 26 H 6.571221 9.260913 4.874971 4.285268 2.475951 27 H 4.828374 7.886924 4.455186 4.953970 4.291443 28 H 2.811831 5.515926 3.318623 4.298403 4.963014 29 H 4.469377 6.157707 2.340821 5.056614 5.633904 30 H 6.265881 7.234377 4.670349 7.203002 7.817348 31 H 7.019559 6.764445 5.859168 8.205219 9.389555 32 H 6.332425 4.987818 5.537251 7.530288 9.278952 33 H 4.572537 3.253631 3.781258 5.498472 7.517886 34 H 3.549926 4.793135 6.502997 8.005883 9.180651 35 H 4.153892 4.824370 6.503664 7.312522 8.668441 36 H 3.402593 5.355174 5.716394 6.780803 7.720890 37 H 3.012216 1.101214 4.455627 6.660610 8.538746 38 H 4.018756 1.100466 4.881842 6.240794 8.434617 39 H 4.357077 1.096357 6.067341 7.851108 9.909074 26 27 28 29 30 26 H 0.000000 27 H 2.473415 0.000000 28 H 4.291330 2.480024 0.000000 29 H 5.994014 5.814235 5.233822 0.000000 30 H 8.303303 8.204077 7.596034 2.476051 0.000000 31 H 10.206010 9.954737 8.822435 4.282264 2.474331 32 H 10.323554 9.876979 8.235986 4.949882 4.290476 33 H 8.567269 7.999601 6.125201 4.285680 4.957378 34 H 8.448753 6.204288 4.273501 7.997887 9.767435 35 H 8.222197 6.218356 4.129471 8.376466 10.322373 36 H 6.890689 4.682065 2.883084 7.472075 9.549149 37 H 8.914825 7.586153 5.367262 5.264855 6.214100 38 H 9.155410 8.027022 5.667953 6.158487 7.270406 39 H 10.345890 8.914058 6.537151 7.019388 7.839515 31 32 33 34 35 31 H 0.000000 32 H 2.473862 0.000000 33 H 4.290989 2.484224 0.000000 34 H 10.302504 9.249716 7.367445 0.000000 35 H 10.780696 9.469960 7.307212 1.761393 0.000000 36 H 10.385581 9.451495 7.352639 1.762123 1.763297 37 H 5.822290 4.287303 2.759372 5.066834 5.361177 38 H 6.708132 4.728093 2.740268 5.512726 5.236361 39 H 7.092074 5.201291 3.877236 5.247144 5.367666 36 37 38 39 36 H 0.000000 37 H 5.559346 0.000000 38 H 5.827662 1.773330 0.000000 39 H 6.078242 1.774399 1.773101 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2794816 0.2146482 0.1472814 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2041.7305296235 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2041.6996264793 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46684466 A.U. after 5 cycles Convg = 0.5144D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13255221D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026169 0.000026422 -0.000046937 2 16 0.000252976 -0.000032960 -0.000418877 3 7 0.000074919 0.000016247 -0.000309093 4 6 0.000063554 0.000124571 -0.000167028 5 6 0.000076496 0.000153164 -0.000123990 6 13 -0.000298945 -0.000371625 -0.000011122 7 8 -0.000003675 0.000028104 -0.000182158 8 6 0.000275070 0.000030572 -0.000102979 9 6 0.000203469 0.000059362 0.000006764 10 6 -0.000132578 0.000078512 0.000182357 11 6 -0.000379965 0.000073884 0.000241220 12 6 -0.000287983 0.000045183 0.000118553 13 6 0.000137434 0.000223043 -0.000030153 14 6 0.000154713 0.000240970 0.000062021 15 6 0.000113450 0.000198625 0.000065290 16 6 0.000051547 0.000127772 -0.000033491 17 6 0.000033254 0.000101264 -0.000135106 18 6 -0.000129541 -0.000022834 -0.000167352 19 8 -0.000439936 -0.000354328 0.000215306 20 6 0.000439036 -0.000190286 0.000492182 21 7 0.000206768 -0.000336960 0.000109269 22 6 -0.000335091 -0.000268190 0.000197378 23 1 0.000005745 0.000016715 -0.000006908 24 1 0.000043764 0.000000881 -0.000018998 25 1 0.000033992 0.000005268 -0.000003477 26 1 -0.000016797 0.000008460 0.000023011 27 1 -0.000053762 0.000008117 0.000031573 28 1 -0.000039229 0.000002817 0.000014591 29 1 0.000014817 0.000022081 -0.000002529 30 1 0.000017191 0.000024694 0.000011088 31 1 0.000010600 0.000018598 0.000011987 32 1 0.000001339 0.000007819 -0.000002657 33 1 -0.000001089 0.000003485 -0.000018385 34 1 -0.000006667 -0.000006336 -0.000009194 35 1 -0.000023816 0.000005050 -0.000019155 36 1 -0.000000318 0.000000925 -0.000025372 37 1 -0.000027084 -0.000023633 0.000018483 38 1 -0.000030735 -0.000023558 0.000015759 39 1 -0.000029095 -0.000021894 0.000018128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492182 RMS 0.000153326 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000036 Magnitude of corrector gradient = 0.0016553432 Magnitude of analytic gradient = 0.0016584778 Magnitude of difference = 0.0000295618 Angle between gradients (degrees)= 1.0165 Pt 86 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.864603 -1.400138 -0.611852 2 16 0 1.177424 -0.022006 -1.537619 3 7 0 -0.485295 -0.009473 -1.222151 4 6 0 -0.998824 -0.781365 -0.339793 5 6 0 -2.430269 -0.791541 -0.067382 6 13 0 1.234305 2.520957 0.444949 7 8 0 1.741324 1.218691 -0.847510 8 6 0 1.759387 -2.655238 -1.204507 9 6 0 2.293521 -3.755018 -0.549410 10 6 0 2.936653 -3.586238 0.672687 11 6 0 3.041535 -2.324688 1.246270 12 6 0 2.499927 -1.215967 0.607260 13 6 0 -2.916745 -1.670654 0.901974 14 6 0 -4.277222 -1.732354 1.164557 15 6 0 -5.151172 -0.910674 0.463510 16 6 0 -4.668585 -0.020300 -0.493772 17 6 0 -3.312602 0.041999 -0.761788 18 6 0 2.919095 3.222853 1.118081 19 8 0 0.108396 3.580260 -0.308442 20 6 0 -0.232319 0.610073 2.337454 21 7 0 0.334580 1.367916 1.648593 22 6 0 -1.212411 3.383256 -0.706534 23 1 0 -0.395297 -1.485012 0.240291 24 1 0 1.269058 -2.772367 -2.165723 25 1 0 2.217279 -4.738548 -0.996952 26 1 0 3.363204 -4.444757 1.178102 27 1 0 3.542492 -2.198657 2.198240 28 1 0 2.568912 -0.229617 1.046922 29 1 0 -2.223793 -2.291890 1.458821 30 1 0 -4.653940 -2.414110 1.917377 31 1 0 -6.215139 -0.958128 0.666338 32 1 0 -5.355106 0.624079 -1.029819 33 1 0 -2.918206 0.728860 -1.500897 34 1 0 2.756226 3.949302 1.920988 35 1 0 3.485731 3.732819 0.332445 36 1 0 3.563299 2.434310 1.522853 37 1 0 -1.772840 2.745161 -0.005511 38 1 0 -1.270083 2.909486 -1.698123 39 1 0 -1.731849 4.346786 -0.768152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796804 0.000000 3 N 2.797934 1.692427 0.000000 4 C 2.942127 2.597589 1.279877 0.000000 5 C 4.371814 3.971048 2.393333 1.457170 0.000000 6 Al 4.109634 3.224977 3.484153 4.063005 4.966309 7 O 2.632299 1.527601 2.570326 3.430220 4.695936 8 C 1.391972 2.717270 3.469723 3.444831 4.724366 9 C 2.394437 4.019652 4.712060 4.441406 5.597208 10 C 2.752883 4.547976 5.300319 4.937652 6.096054 11 C 2.385913 4.065377 4.887929 4.606728 5.832397 12 C 1.387008 2.788380 3.703231 3.650622 4.994207 13 C 5.022563 5.043002 3.630892 2.451783 1.396120 14 C 6.402188 6.322990 4.800354 3.730327 2.411231 15 C 7.114567 6.696668 5.042224 4.231312 2.774771 16 C 6.678356 5.938471 4.246241 3.751010 2.405552 17 C 5.376401 4.557010 2.865004 2.491902 1.398392 18 C 5.047442 4.540405 5.245426 5.788717 6.792376 19 O 5.289677 3.953482 3.751469 4.500077 5.061183 20 C 4.139618 4.171701 3.621964 3.113082 3.546651 21 N 3.887506 3.576900 3.287943 3.217305 3.905408 22 C 5.688395 4.242384 3.507873 4.186190 4.395523 23 H 2.416712 2.788332 2.079435 1.093555 2.171791 24 H 2.156896 2.822657 3.406121 3.527237 4.691665 25 H 3.379003 4.859977 5.451492 5.141447 6.167873 26 H 3.836593 5.631473 6.343808 5.895060 6.961432 27 H 3.368911 4.928286 5.719674 5.392020 6.541169 28 H 2.148884 2.942650 3.811211 3.867317 5.152595 29 H 4.668821 5.069448 3.926756 2.649009 2.150110 30 H 7.065164 7.187764 5.746000 4.595709 3.393628 31 H 8.192153 7.770697 6.107164 5.315401 3.858930 32 H 7.509750 6.584013 4.914615 4.629104 3.388944 33 H 5.310207 4.164052 2.557712 2.704250 2.145849 34 H 5.985548 5.497806 6.004888 6.449088 7.302666 35 H 5.465071 4.787916 5.673673 6.398515 7.458468 36 H 4.705903 4.592644 5.467928 5.884129 6.989836 37 H 5.548166 4.325347 3.275056 3.625911 3.597819 38 H 5.438667 3.822263 3.059863 3.942210 4.207487 39 H 6.781300 5.304932 4.553791 5.197956 5.232712 6 7 8 9 10 6 Al 0.000000 7 O 1.903527 0.000000 8 C 5.457968 3.890386 0.000000 9 C 6.441937 5.013139 1.387071 0.000000 10 C 6.344106 5.179494 2.403450 1.391268 0.000000 11 C 5.233400 4.316248 2.785584 2.414505 1.389786 12 C 3.948764 2.935880 2.429486 2.797726 2.411057 13 C 5.916899 5.753835 5.222344 5.796375 6.163141 14 C 6.998958 6.998569 6.550177 7.085444 7.464504 15 C 7.249189 7.332085 7.319945 8.033664 8.521461 16 C 6.494866 6.538131 6.983327 7.900768 8.480341 17 C 5.317500 5.189809 5.761611 6.774294 7.367157 18 C 1.945323 3.044233 6.425830 7.201566 6.823665 19 O 1.719707 2.921311 6.512307 7.657620 7.766618 20 C 3.063337 3.796008 5.212930 5.811013 5.515692 21 N 1.894140 2.869098 5.133812 5.908733 5.680389 22 C 2.838290 3.664664 6.748553 7.954320 8.227444 23 H 4.329581 3.613650 2.845967 3.606424 3.962828 24 H 5.902210 4.229570 1.085392 2.151184 3.391140 25 H 7.466306 5.978090 2.143110 1.083253 2.152443 26 H 7.320580 6.229626 3.383996 2.145753 1.083718 27 H 5.538638 4.919255 3.868672 3.395846 2.149357 28 H 3.115959 2.524157 3.407037 3.879764 3.397380 29 H 6.012476 5.776287 4.805316 5.155567 5.378062 30 H 7.822682 7.857559 7.136880 7.493350 7.780760 31 H 8.224795 8.386631 8.365004 9.038691 9.521675 32 H 7.013802 7.123631 7.835843 8.826595 9.454023 33 H 4.923542 4.730546 5.780990 6.940648 7.591042 34 H 2.556385 4.018811 7.374440 8.103919 7.640365 35 H 2.559333 3.279648 6.793362 7.633265 7.347506 36 H 2.567800 3.227374 6.049470 6.649390 6.112484 37 H 3.048951 3.922808 6.563423 7.686576 7.919967 38 H 3.318986 3.556811 6.355116 7.644241 8.093936 39 H 3.688270 4.674849 7.836293 9.049347 9.316856 11 12 13 14 15 11 C 0.000000 12 C 1.389582 0.000000 13 C 6.003949 5.443705 0.000000 14 C 7.343142 6.819602 1.386958 0.000000 15 C 8.350604 7.658536 2.400517 1.389393 0.000000 16 C 8.233098 7.350473 2.782215 2.415440 1.393573 17 C 7.071673 6.102643 2.420328 2.790989 2.406092 18 C 5.550373 4.487734 7.619064 8.737460 9.090859 19 O 6.774131 5.437069 6.179700 7.044660 6.958984 20 C 4.530080 3.713914 3.803743 4.819117 5.479000 21 N 4.596172 3.528392 4.512368 5.578053 6.057216 22 C 7.381743 6.054779 5.570822 6.250081 5.943120 23 H 3.678160 2.930762 2.613425 3.998098 4.795627 24 H 3.870889 3.409817 5.305232 6.552374 7.183182 25 H 3.396787 3.880975 6.275038 7.475819 8.430874 26 H 2.145415 3.390604 6.870928 8.107615 9.246349 27 H 1.083093 2.140991 6.609148 7.901511 8.958124 28 H 2.156951 1.082103 5.673626 7.010107 7.771994 29 H 5.269719 4.918973 1.084525 2.148544 3.386435 30 H 7.725200 7.370872 2.145137 1.083257 2.149718 31 H 9.374957 8.719079 3.382694 2.145500 1.084167 32 H 9.185825 8.232091 3.865647 3.395569 2.151066 33 H 7.238066 6.130484 3.395801 3.874163 3.396042 34 H 6.316613 5.335876 8.050149 9.073191 9.395241 35 H 6.142132 5.053495 8.397237 9.530161 9.806900 36 H 4.795498 3.910702 7.695920 8.886126 9.394313 37 H 7.102713 5.858545 4.650964 5.262045 4.999823 38 H 7.392975 6.045421 5.518123 6.227720 5.859106 39 H 8.446992 7.123476 6.356326 6.868058 6.391372 16 17 18 19 20 16 C 0.000000 17 C 1.383620 0.000000 18 C 8.407675 7.244707 0.000000 19 O 5.984808 4.942473 3.172182 0.000000 20 C 5.300345 4.406375 4.271405 3.992351 0.000000 21 N 5.616808 4.568361 3.225206 2.962366 1.170568 22 C 4.855368 3.946879 4.519324 1.393492 4.232846 23 H 4.576595 3.441888 5.824062 5.119746 2.968844 24 H 6.754620 5.557274 7.031973 6.719561 5.828690 25 H 8.362426 7.313584 8.267394 8.609529 6.762140 26 H 9.320977 8.274088 7.680695 8.786608 6.310561 27 H 8.911451 7.795808 5.563105 7.174424 4.707180 28 H 7.402628 6.159335 3.470913 4.733530 3.196474 29 H 3.866490 3.400536 7.548363 6.560829 3.627582 30 H 3.397673 3.874220 9.474443 7.972865 5.373348 31 H 2.148769 3.385930 10.055790 7.844378 6.406716 32 H 1.083458 2.140673 8.934735 6.253739 6.130388 33 H 2.153919 1.083332 6.866813 4.325823 4.686260 34 H 8.758803 7.700323 1.094949 3.481028 4.500588 35 H 9.014511 7.812607 1.094699 3.440989 5.253142 36 H 8.823593 7.630252 1.095737 4.074702 4.289304 37 H 4.033796 3.201547 4.848185 2.080434 3.524384 38 H 4.645849 3.642950 5.057511 2.069144 4.759215 39 H 5.269833 4.585849 5.143188 2.045825 5.084919 21 22 23 24 25 21 N 0.000000 22 C 3.464303 0.000000 23 H 3.264235 5.026349 0.000000 24 H 5.706504 6.795485 3.196288 0.000000 25 H 6.916094 8.821044 4.352220 2.476089 0.000000 26 H 6.571232 9.260987 4.875029 4.285265 2.475948 27 H 4.828380 7.886987 4.455226 4.953970 4.291444 28 H 2.811824 5.515964 3.318614 4.298405 4.963016 29 H 4.469392 6.157835 2.340784 5.056499 5.633833 30 H 6.265883 7.234534 4.670319 7.202913 7.817287 31 H 7.019553 6.764591 5.859154 8.205195 9.389557 32 H 6.332433 4.987935 5.537251 7.530317 9.279001 33 H 4.572559 3.253700 3.781274 5.498524 7.517959 34 H 3.549947 4.793158 6.502969 8.005854 9.180608 35 H 4.153885 4.824335 6.503586 7.312450 8.668352 36 H 3.402592 5.355191 5.716338 6.780753 7.720821 37 H 3.012321 1.101217 4.455604 6.660538 8.538729 38 H 4.018941 1.100469 4.882039 6.240940 8.434794 39 H 4.357115 1.096359 6.067388 7.851177 9.909150 26 27 28 29 30 26 H 0.000000 27 H 2.473417 0.000000 28 H 4.291330 2.480023 0.000000 29 H 5.994012 5.814248 5.233799 0.000000 30 H 8.303291 8.204072 7.596004 2.476050 0.000000 31 H 10.206034 9.954748 8.822421 4.282264 2.474333 32 H 10.323610 9.877017 8.236000 4.949881 4.290476 33 H 8.567348 7.999662 6.125236 4.285682 4.957381 34 H 8.448699 6.204231 4.273457 7.997916 9.767475 35 H 8.222098 6.218265 4.129398 8.376426 10.322353 36 H 6.890605 4.681982 2.883023 7.472048 9.549127 37 H 8.914864 7.586212 5.367282 5.264931 6.214202 38 H 9.155594 8.027182 5.668078 6.158747 7.270694 39 H 10.345951 8.914089 6.537163 7.019504 7.839668 31 32 33 34 35 31 H 0.000000 32 H 2.473860 0.000000 33 H 4.290991 2.484225 0.000000 34 H 10.302544 9.249761 7.367477 0.000000 35 H 10.780693 9.469975 7.307210 1.761395 0.000000 36 H 10.385572 9.451509 7.352654 1.762124 1.763296 37 H 5.822350 4.287287 2.759259 5.066931 5.361180 38 H 6.708405 4.728332 2.740499 5.512744 5.236301 39 H 7.092233 5.201443 3.877337 5.247122 5.367627 36 37 38 39 36 H 0.000000 37 H 5.559398 0.000000 38 H 5.827698 1.773331 0.000000 39 H 6.078229 1.774403 1.773106 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2794790 0.2146465 0.1472809 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2041.7241053436 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2041.6932027064 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46684461 A.U. after 5 cycles Convg = 0.4661D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13253870D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025872 0.000026454 -0.000047975 2 16 0.000252397 -0.000033121 -0.000418403 3 7 0.000075301 0.000015414 -0.000308568 4 6 0.000063062 0.000123109 -0.000168965 5 6 0.000075996 0.000153827 -0.000123132 6 13 -0.000298456 -0.000371410 -0.000010491 7 8 -0.000004050 0.000028401 -0.000182048 8 6 0.000275713 0.000031124 -0.000102941 9 6 0.000203512 0.000059238 0.000006238 10 6 -0.000132603 0.000078747 0.000183538 11 6 -0.000380775 0.000073439 0.000240905 12 6 -0.000287917 0.000045551 0.000118230 13 6 0.000137062 0.000223542 -0.000028979 14 6 0.000155130 0.000241202 0.000061884 15 6 0.000113574 0.000198389 0.000064847 16 6 0.000052117 0.000128000 -0.000033631 17 6 0.000033883 0.000101001 -0.000134151 18 6 -0.000129909 -0.000022515 -0.000167134 19 8 -0.000441308 -0.000354309 0.000214905 20 6 0.000458243 -0.000165152 0.000465064 21 7 0.000187847 -0.000361692 0.000133593 22 6 -0.000335623 -0.000269782 0.000197375 23 1 0.000005764 0.000017031 -0.000006367 24 1 0.000043531 0.000000938 -0.000019136 25 1 0.000033839 0.000005487 -0.000003447 26 1 -0.000016674 0.000008307 0.000023199 27 1 -0.000053439 0.000007993 0.000031713 28 1 -0.000039067 0.000002647 0.000014531 29 1 0.000014356 0.000022225 -0.000002493 30 1 0.000016963 0.000024565 0.000011115 31 1 0.000010760 0.000018461 0.000011803 32 1 0.000001476 0.000007753 -0.000002699 33 1 -0.000001020 0.000003344 -0.000018174 34 1 -0.000006648 -0.000006354 -0.000009268 35 1 -0.000023764 0.000005154 -0.000018972 36 1 -0.000000242 0.000000750 -0.000025226 37 1 -0.000026182 -0.000022083 0.000017902 38 1 -0.000030154 -0.000022330 0.000017357 39 1 -0.000028570 -0.000023345 0.000018003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465064 RMS 0.000153326 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000043 Magnitude of corrector gradient = 0.0016594512 Magnitude of analytic gradient = 0.0016584769 Magnitude of difference = 0.0000284661 Angle between gradients (degrees)= 0.9826 Pt 86 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17224 NET REACTION COORDINATE UP TO THIS POINT = 7.75380 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.865037 -1.399704 -0.612632 2 16 0 1.178989 -0.022210 -1.540208 3 7 0 -0.484235 -0.009266 -1.226521 4 6 0 -0.997778 -0.779313 -0.342557 5 6 0 -2.429011 -0.789009 -0.069413 6 13 0 1.232116 2.518237 0.444872 7 8 0 1.741274 1.219041 -0.849757 8 6 0 1.763947 -2.654721 -1.206199 9 6 0 2.296890 -3.754031 -0.549293 10 6 0 2.934456 -3.584937 0.675705 11 6 0 3.035240 -2.323481 1.250243 12 6 0 2.495166 -1.215225 0.609204 13 6 0 -2.914483 -1.666965 0.901494 14 6 0 -4.274667 -1.728367 1.165581 15 6 0 -5.149296 -0.907390 0.464583 16 6 0 -4.667721 -0.018188 -0.494330 17 6 0 -3.312043 0.043661 -0.764010 18 6 0 2.916958 3.222490 1.115316 19 8 0 0.102934 3.575868 -0.305776 20 6 0 -0.224923 0.607130 2.345252 21 7 0 0.337371 1.362977 1.650336 22 6 0 -1.217957 3.378802 -0.703262 23 1 0 -0.394168 -1.481657 0.239029 24 1 0 1.277637 -2.772167 -2.169430 25 1 0 2.223950 -4.737471 -0.997603 26 1 0 3.359909 -4.443121 1.182619 27 1 0 3.531959 -2.197103 2.204404 28 1 0 2.561215 -0.229110 1.049744 29 1 0 -2.220946 -2.287544 1.458349 30 1 0 -4.650605 -2.409274 1.919559 31 1 0 -6.213041 -0.954481 0.668666 32 1 0 -5.354815 0.625603 -1.030349 33 1 0 -2.918415 0.729502 -1.504472 34 1 0 2.754933 3.948050 1.919184 35 1 0 3.481054 3.733845 0.328731 36 1 0 3.563245 2.434495 1.517867 37 1 0 -1.778008 2.740709 -0.001946 38 1 0 -1.276053 2.905028 -1.694819 39 1 0 -1.737504 4.342294 -0.764572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796816 0.000000 3 N 2.798081 1.692596 0.000000 4 C 2.941689 2.597285 1.279879 0.000000 5 C 4.371142 3.971005 2.393543 1.457096 0.000000 6 Al 4.107209 3.224474 3.482483 4.057870 4.960465 7 O 2.632369 1.527609 2.569743 3.428275 4.693876 8 C 1.391980 2.717325 3.471767 3.448211 4.728008 9 C 2.394444 4.019714 4.713444 4.443706 5.599623 10 C 2.752946 4.548072 5.300125 4.936684 6.094193 11 C 2.386010 4.065481 4.886374 4.602901 5.827018 12 C 1.387076 2.788473 3.701493 3.646440 4.988958 13 C 5.020738 5.042186 3.630774 2.451396 1.396120 14 C 6.400471 6.322550 4.800504 3.730038 2.411235 15 C 7.113623 6.697008 5.042742 4.231191 2.774728 16 C 6.678287 5.939520 4.247086 3.751111 2.405524 17 C 5.376651 4.558091 2.865871 2.492134 1.398410 18 C 5.045495 4.538769 5.243717 5.784892 6.787864 19 O 5.287294 3.953211 3.747762 4.492273 5.051609 20 C 4.140579 4.178975 3.633834 3.121513 3.554970 21 N 3.884224 3.578636 3.291564 3.216154 3.904030 22 C 5.687458 4.244138 3.505874 4.179534 4.386235 23 H 2.415791 2.787560 2.079394 1.093560 2.171516 24 H 2.156922 2.822750 3.409822 3.533617 4.699172 25 H 3.379010 4.860047 5.453677 5.145448 6.172676 26 H 3.836660 5.631577 6.343538 5.893988 6.959290 27 H 3.369001 4.928362 5.717315 5.386619 6.533463 28 H 2.149058 2.942993 3.808475 3.861044 5.144741 29 H 4.666099 5.067804 3.926225 2.648426 2.150106 30 H 7.062918 7.186948 5.745998 4.595333 3.393634 31 H 8.191171 7.771123 6.107731 5.315282 3.858889 32 H 7.510167 6.585606 4.915698 4.629321 3.388931 33 H 5.311338 4.165941 2.558958 2.704703 2.145877 34 H 5.983350 5.496722 6.004000 6.445640 7.298460 35 H 5.463607 4.785434 5.670379 6.393681 7.452757 36 H 4.703617 4.590413 5.466784 5.881553 6.986956 37 H 5.548669 4.329411 3.276552 3.621509 3.589884 38 H 5.437674 3.823593 3.056042 3.934517 4.197281 39 H 6.780260 5.306264 4.551940 5.191931 5.224146 6 7 8 9 10 6 Al 0.000000 7 O 1.903475 0.000000 8 C 5.456040 3.890192 0.000000 9 C 6.439212 5.013026 1.387096 0.000000 10 C 6.340345 5.179663 2.403529 1.391295 0.000000 11 C 5.228968 4.316689 2.785680 2.414532 1.389792 12 C 3.944749 2.936421 2.429509 2.797671 2.411002 13 C 5.909205 5.750824 5.225489 5.798192 6.159519 14 C 6.991261 6.995737 6.553498 7.087275 7.460448 15 C 7.242770 7.330016 7.323770 8.035981 8.518267 16 C 6.490272 6.536993 6.987448 7.903502 8.478430 17 C 5.313596 5.188919 5.765629 6.777071 7.366020 18 C 1.945292 3.042623 6.423432 7.199115 6.821629 19 O 1.719624 2.921422 6.510757 7.655074 7.762599 20 C 3.063778 3.801111 5.216136 5.810134 5.508401 21 N 1.894290 2.870910 5.131940 5.904393 5.672443 22 C 2.839303 3.666480 6.748933 7.953311 8.224216 23 H 4.322768 3.611001 2.849952 3.609283 3.961592 24 H 5.901273 4.229212 1.085406 2.151228 3.391230 25 H 7.463898 5.977865 2.143120 1.083262 2.152467 26 H 7.316576 6.229816 3.384069 2.145781 1.083722 27 H 5.533504 4.919806 3.868785 3.395919 2.149422 28 H 3.111316 2.525380 3.407125 3.879672 3.397174 29 H 6.003857 5.772579 4.807703 5.156748 5.373447 30 H 7.814184 7.854291 7.139824 7.494750 7.775764 31 H 8.218285 8.384564 8.368888 9.041008 9.518196 32 H 7.010420 7.123149 7.840167 8.829563 9.452580 33 H 4.922034 4.730856 5.785019 6.943618 7.591024 34 H 2.556743 4.017715 7.372019 8.100940 7.637039 35 H 2.559084 3.277180 6.791041 7.631609 7.347362 36 H 2.567585 3.225298 6.046331 6.646402 6.110496 37 H 3.051227 3.926780 6.565542 7.686744 7.917090 38 H 3.319458 3.558223 6.355405 7.643378 8.091194 39 H 3.688981 4.675881 7.836671 9.048379 9.313570 11 12 13 14 15 11 C 0.000000 12 C 1.389547 0.000000 13 C 5.995985 5.436341 0.000000 14 C 7.334581 6.812012 1.386944 0.000000 15 C 8.343213 7.652024 2.400466 1.389381 0.000000 16 C 8.227607 7.345587 2.782200 2.415473 1.393595 17 C 7.067431 6.098704 2.420372 2.791067 2.406125 18 C 5.548873 4.486355 7.613028 8.731151 9.085363 19 O 6.769189 5.432728 6.168436 7.033007 6.948307 20 C 4.518427 3.705904 3.806531 4.821473 5.484536 21 N 4.585689 3.519540 4.507312 5.573356 6.055088 22 C 7.377119 6.051028 5.559964 6.238528 5.932177 23 H 3.673154 2.925109 2.612506 3.997204 4.794987 24 H 3.871002 3.409876 5.312806 6.560480 7.191723 25 H 3.396815 3.880928 6.279973 7.481049 8.436365 26 H 2.145428 3.390560 6.866882 8.102896 9.242486 27 H 1.083109 2.140955 6.598123 7.889378 8.947320 28 H 2.156685 1.082064 5.663274 6.999320 7.762375 29 H 5.260427 4.910461 1.084526 2.148525 3.386388 30 H 7.715410 7.362393 2.145134 1.083257 2.149722 31 H 9.367128 8.712313 3.382651 2.145488 1.084168 32 H 9.181024 8.227939 3.865631 3.395586 2.151075 33 H 7.235687 6.128332 3.395842 3.874239 3.396089 34 H 6.313331 5.333192 8.044027 9.066693 9.389782 35 H 6.143218 5.054101 8.390452 9.522987 9.800125 36 H 4.794658 3.909849 7.691738 8.881801 9.390738 37 H 7.097982 5.855163 4.640622 5.250626 4.989174 38 H 7.389043 6.042111 5.507124 6.216264 5.848039 39 H 8.442222 7.119605 6.346042 6.856794 6.380464 16 17 18 19 20 16 C 0.000000 17 C 1.383624 0.000000 18 C 8.403590 7.241359 0.000000 19 O 5.975947 4.934423 3.172241 0.000000 20 C 5.309680 4.417614 4.268989 3.993600 0.000000 21 N 5.617665 4.570326 3.224640 2.962806 1.170636 22 C 4.846036 3.938534 4.519866 1.393407 4.238127 23 H 4.576332 3.441900 5.818972 5.111015 2.971170 24 H 6.762961 5.565003 7.029427 6.719425 5.836068 25 H 8.367798 7.318539 8.264724 8.607493 6.762871 26 H 9.318532 8.272577 7.678693 8.782220 6.301410 27 H 8.903123 7.789280 5.562044 7.168432 4.690173 28 H 7.395010 6.152989 3.470503 4.728471 3.184369 29 H 3.866476 3.400572 7.541632 6.549210 3.626271 30 H 3.397712 3.874298 9.467396 7.960538 5.372762 31 H 2.148771 3.385947 10.050048 7.833590 6.411484 32 H 1.083458 2.140679 8.931401 6.246286 6.140913 33 H 2.153950 1.083331 6.865119 4.320557 4.700026 34 H 8.755107 7.697531 1.094940 3.481676 4.496980 35 H 9.008758 7.807541 1.094716 3.440821 5.251378 36 H 8.821190 7.628409 1.095751 4.074574 4.286495 37 H 4.025469 3.195008 4.850061 2.080323 3.531794 38 H 4.635707 3.633054 5.057568 2.069075 4.765227 39 H 5.260514 4.577927 5.143147 2.045755 5.090221 21 22 23 24 25 21 N 0.000000 22 C 3.467278 0.000000 23 H 3.258662 5.019023 0.000000 24 H 5.707375 6.797944 3.203283 0.000000 25 H 6.912759 8.820841 4.357078 2.476108 0.000000 26 H 6.562414 9.257207 4.873780 4.285345 2.475968 27 H 4.815243 7.880796 4.448487 4.954099 4.291528 28 H 2.800167 5.511098 3.310653 4.298581 4.962933 29 H 4.461855 6.147033 2.339512 5.063173 5.638346 30 H 6.259574 7.222471 4.669252 7.210795 7.822393 31 H 7.017277 6.753546 5.858480 8.213953 9.395227 32 H 6.334885 4.980028 5.537136 7.538684 9.284466 33 H 4.577580 3.248427 3.781645 5.505516 7.522541 34 H 3.549576 4.794280 6.497805 8.003779 9.177574 35 H 4.153360 4.824082 6.498219 7.309175 8.666179 36 H 3.401758 5.355840 5.712511 6.777130 7.717409 37 H 3.017119 1.101209 4.449883 6.665339 8.539917 38 H 4.021334 1.100465 4.874474 6.243167 8.434686 39 H 4.360414 1.096360 6.060542 7.853678 9.909064 26 27 28 29 30 26 H 0.000000 27 H 2.473508 0.000000 28 H 4.291091 2.479634 0.000000 29 H 5.989030 5.801784 5.222373 0.000000 30 H 8.297466 8.190269 7.584197 2.476040 0.000000 31 H 10.201771 9.943220 8.812432 4.282228 2.474341 32 H 10.321608 9.869450 8.229268 4.949866 4.290495 33 H 8.567021 7.995505 6.121217 4.285713 4.957458 34 H 8.445134 6.200648 4.271079 7.990894 9.759998 35 H 8.222322 6.220682 4.131703 8.369347 10.314675 36 H 6.888784 4.682309 2.884093 7.467132 9.544149 37 H 8.911162 7.579296 5.362344 5.254711 6.202123 38 H 9.152437 8.022012 5.663928 6.148016 7.259004 39 H 10.342084 8.907625 6.532110 7.009268 7.827796 31 32 33 34 35 31 H 0.000000 32 H 2.473837 0.000000 33 H 4.291024 2.484277 0.000000 34 H 10.296755 9.246968 7.366637 0.000000 35 H 10.773645 9.464715 7.303417 1.761441 0.000000 36 H 10.381814 9.449724 7.352104 1.762178 1.763267 37 H 5.811512 4.280752 2.757366 5.069119 5.362219 38 H 6.697441 4.719491 2.732489 5.513417 5.235624 39 H 7.080990 5.193204 3.872243 5.247853 5.366458 36 37 38 39 36 H 0.000000 37 H 5.561706 0.000000 38 H 5.827655 1.773352 0.000000 39 H 6.078418 1.774348 1.773141 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2796855 0.2146725 0.1474560 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2042.0220369866 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2041.9911073791 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46692189 A.U. after 9 cycles Convg = 0.8702D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13128191D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038204 0.000023976 -0.000035549 2 16 0.000243748 -0.000030520 -0.000384216 3 7 0.000072685 -0.000001037 -0.000279277 4 6 0.000064268 0.000105544 -0.000161787 5 6 0.000074173 0.000142094 -0.000107271 6 13 -0.000280310 -0.000329566 -0.000013145 7 8 -0.000006810 0.000030571 -0.000169622 8 6 0.000264867 0.000035780 -0.000094681 9 6 0.000194306 0.000058737 0.000021070 10 6 -0.000138393 0.000071394 0.000159463 11 6 -0.000362461 0.000060154 0.000222061 12 6 -0.000269483 0.000038652 0.000094569 13 6 0.000126450 0.000224090 -0.000013016 14 6 0.000141439 0.000246263 0.000067327 15 6 0.000108918 0.000202579 0.000053669 16 6 0.000059010 0.000122240 -0.000040415 17 6 0.000041999 0.000092026 -0.000128926 18 6 -0.000124411 -0.000003077 -0.000152755 19 8 -0.000420013 -0.000338843 0.000207058 20 6 0.000458055 -0.000141307 0.000351640 21 7 0.000149670 -0.000374999 0.000148715 22 6 -0.000330016 -0.000281297 0.000215143 23 1 0.000004681 0.000015163 -0.000008808 24 1 0.000047131 0.000003603 -0.000006494 25 1 0.000033466 0.000010365 0.000002097 26 1 -0.000018682 0.000008067 0.000019091 27 1 -0.000057130 0.000004368 0.000015927 28 1 -0.000036495 -0.000002630 0.000007308 29 1 0.000013267 0.000022283 -0.000000384 30 1 0.000015946 0.000026723 0.000010383 31 1 0.000011228 0.000019182 0.000009712 32 1 0.000002457 0.000007124 -0.000004021 33 1 -0.000000737 0.000000777 -0.000015976 34 1 -0.000007050 -0.000005101 -0.000009146 35 1 -0.000025422 0.000004409 -0.000012621 36 1 -0.000004455 0.000006655 -0.000025311 37 1 -0.000024097 -0.000021149 0.000024000 38 1 -0.000031108 -0.000030572 0.000018197 39 1 -0.000028894 -0.000022719 0.000015990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458055 RMS 0.000144672 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.865083 -1.399695 -0.612643 2 16 0 1.178998 -0.022208 -1.540190 3 7 0 -0.484212 -0.009317 -1.226472 4 6 0 -0.997762 -0.779401 -0.342553 5 6 0 -2.428990 -0.789024 -0.069372 6 13 0 1.232126 2.518289 0.444867 7 8 0 1.741260 1.219056 -0.849743 8 6 0 1.763968 -2.654704 -1.206192 9 6 0 2.296863 -3.754030 -0.549284 10 6 0 2.934410 -3.584963 0.675695 11 6 0 3.035231 -2.323512 1.250209 12 6 0 2.495215 -1.215238 0.609165 13 6 0 -2.914502 -1.666897 0.901586 14 6 0 -4.274695 -1.728250 1.165635 15 6 0 -5.149288 -0.907309 0.464548 16 6 0 -4.667667 -0.018168 -0.494390 17 6 0 -3.311980 0.043641 -0.764022 18 6 0 2.916918 3.222604 1.115355 19 8 0 0.102895 3.575862 -0.305775 20 6 0 -0.224946 0.606988 2.344915 21 7 0 0.337377 1.363002 1.650291 22 6 0 -1.218032 3.378631 -0.703087 23 1 0 -0.394168 -1.481812 0.238960 24 1 0 1.277669 -2.772133 -2.169412 25 1 0 2.223908 -4.737464 -0.997582 26 1 0 3.359814 -4.443163 1.182618 27 1 0 3.531939 -2.197152 2.204355 28 1 0 2.561305 -0.229123 1.049676 29 1 0 -2.220990 -2.287449 1.458500 30 1 0 -4.650667 -2.409093 1.919650 31 1 0 -6.213039 -0.954374 0.668593 32 1 0 -5.354729 0.625605 -1.030469 33 1 0 -2.918318 0.729432 -1.504507 34 1 0 2.754827 3.948152 1.919218 35 1 0 3.481026 3.733984 0.328808 36 1 0 3.563207 2.434634 1.517927 37 1 0 -1.777997 2.740769 -0.001496 38 1 0 -1.276210 2.904502 -1.694472 39 1 0 -1.737600 4.342092 -0.764682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796809 0.000000 3 N 2.798057 1.692588 0.000000 4 C 2.941699 2.597298 1.279873 0.000000 5 C 4.371170 3.971006 2.393530 1.457098 0.000000 6 Al 4.107257 3.224500 3.482525 4.057978 4.960497 7 O 2.632377 1.527610 2.569738 3.428311 4.693864 8 C 1.391967 2.717311 3.471715 3.448158 4.728004 9 C 2.394439 4.019702 4.713368 4.443614 5.599577 10 C 2.752939 4.548059 5.300044 4.936597 6.094134 11 C 2.385980 4.065454 4.886300 4.602847 5.826976 12 C 1.387050 2.788453 3.701459 3.646452 4.988975 13 C 5.020828 5.042223 3.630773 2.451412 1.396117 14 C 6.400554 6.322566 4.800486 3.730045 2.411227 15 C 7.113661 6.696983 5.042704 4.231186 2.774722 16 C 6.678280 5.939462 4.247036 3.751097 2.405521 17 C 5.376627 4.558033 2.865822 2.492116 1.398407 18 C 5.045590 4.538842 5.243773 5.785002 6.787891 19 O 5.287309 3.953212 3.747784 4.492339 5.051589 20 C 4.140308 4.178635 3.633437 3.121186 3.554637 21 N 3.884231 3.578589 3.291510 3.216195 3.904004 22 C 5.687369 4.244078 3.505797 4.179441 4.386041 23 H 2.415820 2.787592 2.079385 1.093556 2.171526 24 H 2.156889 2.822719 3.409768 3.533551 4.699172 25 H 3.378999 4.860030 5.453593 5.145336 6.172618 26 H 3.836650 5.631561 6.343441 5.893875 6.959200 27 H 3.368950 4.928318 5.717226 5.386552 6.533402 28 H 2.149016 2.942956 3.808457 3.861096 5.144784 29 H 4.666233 5.067877 3.926240 2.648450 2.150101 30 H 7.063030 7.186982 5.745986 4.595343 3.393624 31 H 8.191211 7.771092 6.107689 5.315275 3.858881 32 H 7.510133 6.585520 4.915636 4.629302 3.388928 33 H 5.311264 4.165841 2.558891 2.704672 2.145871 34 H 5.983429 5.496771 6.004024 6.445718 7.298444 35 H 5.463722 4.785547 5.670477 6.393817 7.452814 36 H 4.703726 4.590491 5.466830 5.881653 6.986982 37 H 5.548782 4.329601 3.276801 3.621696 3.589964 38 H 5.437296 3.823282 3.055589 3.934000 4.196663 39 H 6.780159 5.306136 4.551812 5.191844 5.223967 6 7 8 9 10 6 Al 0.000000 7 O 1.903481 0.000000 8 C 5.456071 3.890192 0.000000 9 C 6.439253 5.013038 1.387091 0.000000 10 C 6.340405 5.179689 2.403501 1.391267 0.000000 11 C 5.229034 4.316706 2.785624 2.414486 1.389781 12 C 3.944820 2.936435 2.429467 2.797644 2.410999 13 C 5.909221 5.750826 5.225569 5.798230 6.159527 14 C 6.991257 6.995719 6.553575 7.087320 7.460471 15 C 7.242759 7.329969 7.323788 8.035971 8.518250 16 C 6.490252 6.536922 6.987411 7.903439 8.478367 17 C 5.313586 5.188853 5.765573 6.776986 7.365931 18 C 1.945286 3.042694 6.423521 7.199229 6.821772 19 O 1.719619 2.921416 6.510750 7.655070 7.762614 20 C 3.063709 3.800847 5.215820 5.809852 5.508201 21 N 1.894283 2.870850 5.131922 5.904382 5.672458 22 C 2.839236 3.666426 6.748820 7.953174 8.224078 23 H 4.322966 3.611096 2.849859 3.609148 3.961491 24 H 5.901279 4.229189 1.085388 2.151206 3.391182 25 H 7.463929 5.977870 2.143117 1.083252 2.152423 26 H 7.316634 6.229842 3.384039 2.145753 1.083718 27 H 5.533562 4.919809 3.868709 3.395852 2.149387 28 H 3.111395 2.525369 3.407071 3.879636 3.397166 29 H 6.003880 5.772607 4.807843 5.156845 5.373498 30 H 7.814175 7.854282 7.139941 7.494842 7.775827 31 H 8.218268 8.384511 8.368906 9.041003 9.518187 32 H 7.010387 7.123055 7.840100 8.829473 9.452498 33 H 4.922017 4.730763 5.784909 6.943485 7.590897 34 H 2.556724 4.017764 7.372089 8.101039 7.637174 35 H 2.559088 3.277289 6.791159 7.631752 7.347524 36 H 2.567566 3.225366 6.046442 6.646544 6.110671 37 H 3.051161 3.926870 6.565665 7.686805 7.917087 38 H 3.319290 3.558008 6.354988 7.642928 8.090746 39 H 3.688976 4.675795 7.836522 9.048231 9.313462 11 12 13 14 15 11 C 0.000000 12 C 1.389541 0.000000 13 C 5.995998 5.436409 0.000000 14 C 7.334610 6.812087 1.386943 0.000000 15 C 8.343215 7.652069 2.400467 1.389381 0.000000 16 C 8.227567 7.345590 2.782201 2.415469 1.393590 17 C 7.067363 6.098684 2.420367 2.791056 2.406115 18 C 5.549016 4.486479 7.613039 8.731138 9.085340 19 O 6.769216 5.432766 6.168381 7.032918 6.948211 20 C 4.518292 3.705754 3.806240 4.821255 5.484343 21 N 4.585724 3.519592 4.507279 5.573324 6.055064 22 C 7.376994 6.050937 5.559706 6.238232 5.931899 23 H 3.673126 2.925175 2.612549 3.997243 4.795009 24 H 3.870929 3.409814 5.312897 6.560563 7.191738 25 H 3.396759 3.880891 6.280006 7.481091 8.436346 26 H 2.145424 3.390557 6.866853 8.102887 9.242440 27 H 1.083089 2.140930 6.598104 7.889382 8.947308 28 H 2.156684 1.082054 5.663354 6.999409 7.762445 29 H 5.260470 4.910560 1.084526 2.148529 3.386392 30 H 7.715471 7.362493 2.145129 1.083254 2.149721 31 H 9.367140 8.712364 3.382650 2.145487 1.084166 32 H 9.180970 8.227924 3.865632 3.395583 2.151072 33 H 7.235583 6.128270 3.395834 3.874225 3.396075 34 H 6.313475 5.333313 8.043981 9.066620 9.389707 35 H 6.143368 5.054227 8.390492 9.522997 9.800119 36 H 4.794829 3.909990 7.691758 8.881803 9.390727 37 H 7.097948 5.855190 4.640551 5.250507 4.989115 38 H 7.388626 6.041742 5.506469 6.215586 5.847392 39 H 8.442155 7.119558 6.345825 6.856532 6.380191 16 17 18 19 20 16 C 0.000000 17 C 1.383621 0.000000 18 C 8.403559 7.241343 0.000000 19 O 5.975858 4.934364 3.172244 0.000000 20 C 5.309448 4.417311 4.269025 3.993476 0.000000 21 N 5.617629 4.570278 3.224640 2.962757 1.170584 22 C 4.845800 3.938336 4.519833 1.393414 4.237752 23 H 4.576336 3.441890 5.819182 5.111151 2.970987 24 H 6.762917 5.564943 7.029488 6.719396 5.835706 25 H 8.367721 7.318440 8.264831 8.607478 6.762569 26 H 9.318443 8.272464 7.678845 8.782232 6.301227 27 H 8.903074 7.789201 5.562186 7.168457 4.690111 28 H 7.395044 6.152998 3.470618 4.728523 3.184324 29 H 3.866476 3.400565 7.541653 6.549161 3.625974 30 H 3.397705 3.874284 9.467378 7.960437 5.372579 31 H 2.148764 3.385936 10.050018 7.833483 6.411332 32 H 1.083457 2.140677 8.931355 6.246187 6.140704 33 H 2.153942 1.083327 6.865097 4.320515 4.699713 34 H 8.755033 7.697476 1.094938 3.481657 4.497070 35 H 9.008745 7.807550 1.094707 3.440852 5.251382 36 H 8.821164 7.628391 1.095741 4.074562 4.286526 37 H 4.025527 3.195161 4.849923 2.080318 3.531379 38 H 4.635102 3.632440 5.057533 2.069090 4.764491 39 H 5.260249 4.577702 5.143184 2.045758 5.090061 21 22 23 24 25 21 N 0.000000 22 C 3.467052 0.000000 23 H 3.258831 5.018974 0.000000 24 H 5.707331 6.797833 3.203159 0.000000 25 H 6.912735 8.820695 4.356906 2.476101 0.000000 26 H 6.562423 9.257052 4.873651 4.285297 2.475917 27 H 4.815278 7.880659 4.448461 4.954006 4.291448 28 H 2.800259 5.511030 3.310787 4.298506 4.962886 29 H 4.461818 6.146775 2.339574 5.063327 5.638443 30 H 6.259540 7.222152 4.669299 7.210922 7.822489 31 H 7.017259 6.753261 5.858501 8.213966 9.395211 32 H 6.334849 4.979818 5.537131 7.538602 9.284360 33 H 4.577523 3.248307 3.781615 5.505394 7.522394 34 H 3.549561 4.794209 6.497995 8.003819 9.177664 35 H 4.153360 4.824129 6.498440 7.309271 8.666318 36 H 3.401748 5.355771 5.712716 6.777211 7.717545 37 H 3.016862 1.101208 4.450055 6.665512 8.539989 38 H 4.020862 1.100467 4.874003 6.242760 8.434223 39 H 4.360345 1.096359 6.060525 7.853491 9.908891 26 27 28 29 30 26 H 0.000000 27 H 2.473487 0.000000 28 H 4.291087 2.479627 0.000000 29 H 5.989039 5.801780 5.222469 0.000000 30 H 8.297497 8.190301 7.584304 2.476043 0.000000 31 H 10.201734 9.943222 8.812510 4.282230 2.474340 32 H 10.321503 9.869393 8.229286 4.949866 4.290489 33 H 8.566873 7.995396 6.121188 4.285702 4.957441 34 H 8.445280 6.200803 4.271203 7.990853 9.759913 35 H 8.222494 6.220823 4.131798 8.369399 10.314679 36 H 6.888969 4.682478 2.884210 7.467164 9.544150 37 H 8.911123 7.579200 5.362347 5.254598 6.201944 38 H 9.151969 8.021597 5.663609 6.147372 7.258314 39 H 10.341969 8.907577 6.532112 7.009067 7.827522 31 32 33 34 35 31 H 0.000000 32 H 2.473831 0.000000 33 H 4.291009 2.484269 0.000000 34 H 10.296672 9.246884 7.366588 0.000000 35 H 10.773627 9.464682 7.303422 1.761430 0.000000 36 H 10.381798 9.449682 7.352074 1.762171 1.763255 37 H 5.811428 4.280854 2.757690 5.068867 5.362173 38 H 6.696811 4.718960 2.731947 5.513367 5.235742 39 H 7.080705 5.192931 3.872047 5.247896 5.366523 36 37 38 39 36 H 0.000000 37 H 5.561549 0.000000 38 H 5.827542 1.773349 0.000000 39 H 6.078426 1.774351 1.773149 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2796905 0.2146757 0.1474567 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2042.0366463399 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2042.0057158793 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46692197 A.U. after 6 cycles Convg = 0.4076D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13131342D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032034 0.000026312 -0.000046557 2 16 0.000243839 -0.000029802 -0.000388700 3 7 0.000074722 0.000005873 -0.000284487 4 6 0.000062631 0.000105532 -0.000155643 5 6 0.000075545 0.000142044 -0.000110997 6 13 -0.000279217 -0.000332708 -0.000013241 7 8 -0.000005713 0.000029496 -0.000168937 8 6 0.000263377 0.000031250 -0.000097349 9 6 0.000188543 0.000055870 0.000006707 10 6 -0.000132601 0.000069861 0.000171685 11 6 -0.000360363 0.000065107 0.000224050 12 6 -0.000264826 0.000040612 0.000107053 13 6 0.000127216 0.000221725 -0.000014392 14 6 0.000141851 0.000246695 0.000067608 15 6 0.000108627 0.000201423 0.000056898 16 6 0.000057616 0.000124239 -0.000041470 17 6 0.000041617 0.000091743 -0.000130645 18 6 -0.000128568 -0.000002986 -0.000152837 19 8 -0.000425228 -0.000336737 0.000203262 20 6 0.000406638 -0.000209917 0.000419449 21 7 0.000200676 -0.000307986 0.000086031 22 6 -0.000328861 -0.000281164 0.000216105 23 1 0.000005621 0.000013894 -0.000006243 24 1 0.000041261 0.000001199 -0.000017412 25 1 0.000031039 0.000004919 -0.000003126 26 1 -0.000016900 0.000007249 0.000021321 27 1 -0.000050403 0.000006814 0.000028792 28 1 -0.000035440 0.000002532 0.000013010 29 1 0.000013048 0.000021749 -0.000000254 30 1 0.000015040 0.000025441 0.000011490 31 1 0.000009724 0.000018838 0.000010241 32 1 0.000002372 0.000007324 -0.000004112 33 1 0.000000402 0.000002190 -0.000017526 34 1 -0.000007561 -0.000004510 -0.000007907 35 1 -0.000022655 0.000006732 -0.000016747 36 1 -0.000000475 0.000002853 -0.000022862 37 1 -0.000025099 -0.000021932 0.000023396 38 1 -0.000030907 -0.000029251 0.000018680 39 1 -0.000028622 -0.000022523 0.000015666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425228 RMS 0.000144579 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000027 Magnitude of corrector gradient = 0.0015622921 Magnitude of analytic gradient = 0.0015638622 Magnitude of difference = 0.0000441450 Angle between gradients (degrees)= 1.6172 Pt 87 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.865116 -1.399689 -0.612654 2 16 0 1.179006 -0.022205 -1.540176 3 7 0 -0.484196 -0.009353 -1.226435 4 6 0 -0.997746 -0.779459 -0.342535 5 6 0 -2.428974 -0.789041 -0.069344 6 13 0 1.232137 2.518330 0.444857 7 8 0 1.741256 1.219066 -0.849732 8 6 0 1.763970 -2.654697 -1.206198 9 6 0 2.296834 -3.754037 -0.549290 10 6 0 2.934382 -3.584987 0.675689 11 6 0 3.035243 -2.323535 1.250192 12 6 0 2.495262 -1.215246 0.609147 13 6 0 -2.914519 -1.666852 0.901652 14 6 0 -4.274720 -1.728162 1.165678 15 6 0 -5.149285 -0.907247 0.464526 16 6 0 -4.667627 -0.018153 -0.494436 17 6 0 -3.311933 0.043620 -0.764037 18 6 0 2.916892 3.222694 1.115388 19 8 0 0.102866 3.575863 -0.305783 20 6 0 -0.224973 0.606873 2.344697 21 7 0 0.337375 1.363020 1.650232 22 6 0 -1.218087 3.378504 -0.702954 23 1 0 -0.394162 -1.481905 0.238947 24 1 0 1.277655 -2.772118 -2.169410 25 1 0 2.223844 -4.737470 -0.997583 26 1 0 3.359762 -4.443198 1.182613 27 1 0 3.531970 -2.197186 2.204329 28 1 0 2.561389 -0.229129 1.049648 29 1 0 -2.221033 -2.287394 1.458609 30 1 0 -4.650724 -2.408965 1.919713 31 1 0 -6.213043 -0.954295 0.668539 32 1 0 -5.354665 0.625607 -1.030562 33 1 0 -2.918239 0.729377 -1.504537 34 1 0 2.754742 3.948234 1.919246 35 1 0 3.481019 3.734097 0.328870 36 1 0 3.563191 2.434747 1.517990 37 1 0 -1.777986 2.740805 -0.001163 38 1 0 -1.276327 2.904123 -1.694217 39 1 0 -1.737671 4.341945 -0.764758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796805 0.000000 3 N 2.798041 1.692584 0.000000 4 C 2.941706 2.597311 1.279874 0.000000 5 C 4.371189 3.971008 2.393519 1.457100 0.000000 6 Al 4.107295 3.224516 3.482556 4.058051 4.960528 7 O 2.632381 1.527611 2.569739 3.428336 4.693860 8 C 1.391966 2.717304 3.471673 3.448117 4.727991 9 C 2.394441 4.019697 4.713312 4.443548 5.599537 10 C 2.752940 4.548056 5.299992 4.936537 6.094094 11 C 2.385976 4.065451 4.886264 4.602820 5.826965 12 C 1.387047 2.788452 3.701447 3.646466 4.988998 13 C 5.020898 5.042255 3.630776 2.451426 1.396117 14 C 6.400621 6.322583 4.800478 3.730054 2.411225 15 C 7.113694 6.696968 5.042679 4.231188 2.774721 16 C 6.678275 5.939419 4.246998 3.751091 2.405522 17 C 5.376607 4.557988 2.865783 2.492104 1.398406 18 C 5.045670 4.538903 5.243821 5.785080 6.787922 19 O 5.287326 3.953214 3.747801 4.492385 5.051583 20 C 4.140132 4.178413 3.633169 3.120947 3.554405 21 N 3.884226 3.578533 3.291443 3.216191 3.903972 22 C 5.687305 4.244034 3.505739 4.179367 4.385902 23 H 2.415849 2.787626 2.079390 1.093556 2.171535 24 H 2.156886 2.822708 3.409720 3.533499 4.699146 25 H 3.378999 4.860022 5.453526 5.145249 6.172555 26 H 3.836651 5.631558 6.343383 5.893805 6.959147 27 H 3.368946 4.928316 5.717197 5.386538 6.533400 28 H 2.149013 2.942957 3.808471 3.861150 5.144840 29 H 4.666344 5.067944 3.926263 2.648475 2.150103 30 H 7.063122 7.187017 5.745985 4.595357 3.393623 31 H 8.191245 7.771075 6.107662 5.315276 3.858880 32 H 7.510108 6.585455 4.915588 4.629291 3.388928 33 H 5.311202 4.165760 2.558833 2.704649 2.145868 34 H 5.983497 5.496812 6.004042 6.445766 7.298437 35 H 5.463824 4.785646 5.670566 6.393928 7.452877 36 H 4.703828 4.590570 5.466885 5.881736 6.987022 37 H 5.548857 4.329733 3.276973 3.621818 3.590020 38 H 5.437026 3.823060 3.055263 3.933628 4.196220 39 H 6.780087 5.306042 4.551718 5.191776 5.223840 6 7 8 9 10 6 Al 0.000000 7 O 1.903483 0.000000 8 C 5.456101 3.890197 0.000000 9 C 6.439293 5.013052 1.387090 0.000000 10 C 6.340457 5.179709 2.403497 1.391265 0.000000 11 C 5.229093 4.316724 2.785616 2.414481 1.389780 12 C 3.944878 2.936448 2.429462 2.797644 2.411001 13 C 5.909245 5.750836 5.225623 5.798256 6.159541 14 C 6.991263 6.995713 6.553628 7.087355 7.460499 15 C 7.242755 7.329941 7.323797 8.035964 8.518248 16 C 6.490241 6.536874 6.987375 7.903388 8.478327 17 C 5.313585 5.188809 5.765520 6.776915 7.365871 18 C 1.945286 3.042751 6.423606 7.199333 6.821888 19 O 1.719619 2.921420 6.510752 7.655078 7.762637 20 C 3.063696 3.800686 5.215610 5.809664 5.508066 21 N 1.894273 2.870789 5.131902 5.904375 5.672473 22 C 2.839185 3.666392 6.748737 7.953077 8.223981 23 H 4.323092 3.611160 2.849811 3.609066 3.961427 24 H 5.901296 4.229187 1.085388 2.151204 3.391178 25 H 7.463963 5.977882 2.143116 1.083252 2.152422 26 H 7.316689 6.229865 3.384036 2.145750 1.083718 27 H 5.533630 4.919830 3.868699 3.395845 2.149382 28 H 3.111465 2.525378 3.407066 3.879635 3.397168 29 H 6.003920 5.772646 4.807948 5.156920 5.373548 30 H 7.814186 7.854289 7.140029 7.494915 7.775889 31 H 8.218265 8.384481 8.368916 9.040999 9.518192 32 H 7.010366 7.122991 7.840040 8.829402 9.452444 33 H 4.922003 4.730693 5.784812 6.943377 7.590803 34 H 2.556712 4.017804 7.372159 8.101131 7.637285 35 H 2.559104 3.277386 6.791273 7.631881 7.347658 36 H 2.567569 3.225435 6.046556 6.646680 6.110816 37 H 3.051110 3.926936 6.565745 7.686844 7.917082 38 H 3.319167 3.557862 6.354688 7.642607 8.090431 39 H 3.688970 4.675738 7.836413 9.048126 9.313389 11 12 13 14 15 11 C 0.000000 12 C 1.389541 0.000000 13 C 5.996031 5.436473 0.000000 14 C 7.334656 6.812155 1.386944 0.000000 15 C 8.343239 7.652115 2.400470 1.389381 0.000000 16 C 8.227558 7.345604 2.782204 2.415468 1.393589 17 C 7.067332 6.098679 2.420367 2.791053 2.406112 18 C 5.549128 4.486575 7.613061 8.731139 9.085331 19 O 6.769253 5.432805 6.168352 7.032861 6.948145 20 C 4.518212 3.705661 3.806030 4.821092 5.484200 21 N 4.585762 3.519629 4.507251 5.573295 6.055034 22 C 7.376913 6.050877 5.559520 6.238015 5.931693 23 H 3.673116 2.925222 2.612582 3.997274 4.795029 24 H 3.870920 3.409808 5.312943 6.560604 7.191725 25 H 3.396755 3.880891 6.280013 7.481107 8.436314 26 H 2.145425 3.390560 6.866850 8.102902 9.242427 27 H 1.083088 2.140929 6.598139 7.889435 8.947348 28 H 2.156685 1.082054 5.663438 6.999497 7.762519 29 H 5.260531 4.910654 1.084526 2.148530 3.386394 30 H 7.715546 7.362585 2.145131 1.083255 2.149719 31 H 9.367174 8.712416 3.382653 2.145487 1.084167 32 H 9.180950 8.227924 3.865635 3.395583 2.151071 33 H 7.235520 6.128230 3.395832 3.874221 3.396073 34 H 6.313588 5.333405 8.043955 9.066570 9.389651 35 H 6.143489 5.054331 8.390545 9.523026 9.800134 36 H 4.794965 3.910104 7.691795 8.881823 9.390737 37 H 7.097930 5.855208 4.640498 5.250416 4.989068 38 H 7.388342 6.041487 5.505999 6.215097 5.846923 39 H 8.442118 7.119529 6.345670 6.856340 6.379988 16 17 18 19 20 16 C 0.000000 17 C 1.383621 0.000000 18 C 8.403544 7.241340 0.000000 19 O 5.975796 4.934327 3.172255 0.000000 20 C 5.309285 4.417104 4.269079 3.993422 0.000000 21 N 5.617587 4.570225 3.224648 2.962712 1.170587 22 C 4.845625 3.938194 4.519812 1.393417 4.237499 23 H 4.576344 3.441888 5.819319 5.111240 2.970825 24 H 6.762857 5.564869 7.029563 6.719381 5.835463 25 H 8.367645 7.318346 8.264936 8.607475 6.762362 26 H 9.318395 8.272393 7.678967 8.782256 6.301109 27 H 8.903084 7.789186 5.562302 7.168508 4.690103 28 H 7.395092 6.153029 3.470703 4.728583 3.184315 29 H 3.866479 3.400566 7.541693 6.549149 3.625767 30 H 3.397704 3.874281 9.467383 7.960378 5.372445 31 H 2.148764 3.385934 10.050007 7.833412 6.411220 32 H 1.083457 2.140677 8.931328 6.246115 6.140560 33 H 2.153941 1.083327 6.865085 4.320482 4.699499 34 H 8.754979 7.697439 1.094938 3.481647 4.497155 35 H 9.008754 7.807578 1.094707 3.440893 5.251425 36 H 8.821164 7.628398 1.095742 4.074572 4.286578 37 H 4.025567 3.195274 4.849824 2.080317 3.531088 38 H 4.634661 3.631997 5.057515 2.069095 4.763983 39 H 5.260053 4.577542 5.143212 2.045756 5.089964 21 22 23 24 25 21 N 0.000000 22 C 3.466861 0.000000 23 H 3.258906 5.018925 0.000000 24 H 5.707290 6.797748 3.203093 0.000000 25 H 6.912718 8.820586 4.356795 2.476098 0.000000 26 H 6.562443 9.256948 4.873572 4.285292 2.475916 27 H 4.815343 7.880587 4.448468 4.953996 4.291443 28 H 2.800336 5.510996 3.310887 4.298500 4.962885 29 H 4.461803 6.146597 2.339625 5.063428 5.638500 30 H 6.259522 7.221924 4.669340 7.210998 7.822546 31 H 7.017239 6.753053 5.858524 8.213951 9.395182 32 H 6.334805 4.979663 5.537134 7.538513 9.284260 33 H 4.577455 3.248219 3.781596 5.505274 7.522262 34 H 3.549559 4.794153 6.498108 8.003875 9.177755 35 H 4.153373 4.824180 6.498599 7.309380 8.666453 36 H 3.401761 5.355734 5.712859 6.777317 7.717684 37 H 3.016646 1.101207 4.450157 6.665625 8.540029 38 H 4.020494 1.100469 4.873662 6.242463 8.433887 39 H 4.360273 1.096360 6.060500 7.853351 9.908763 26 27 28 29 30 26 H 0.000000 27 H 2.473485 0.000000 28 H 4.291090 2.479629 0.000000 29 H 5.989068 5.801834 5.222573 0.000000 30 H 8.297548 8.190380 7.584410 2.476044 0.000000 31 H 10.201731 9.943274 8.812592 4.282232 2.474337 32 H 10.321442 9.869395 8.229324 4.949869 4.290488 33 H 8.566772 7.995352 6.121186 4.285701 4.957438 34 H 8.445401 6.200930 4.271293 7.990843 9.759862 35 H 8.222635 6.220937 4.131876 8.369472 10.314710 36 H 6.889121 4.682610 2.884300 7.467220 9.544178 37 H 8.911098 7.579155 5.362359 5.254522 6.201816 38 H 9.151644 8.021330 5.663403 6.146920 7.257820 39 H 10.341895 8.907571 6.532129 7.008932 7.827327 31 32 33 34 35 31 H 0.000000 32 H 2.473832 0.000000 33 H 4.291008 2.484269 0.000000 34 H 10.296613 9.246822 7.366549 0.000000 35 H 10.773637 9.464676 7.303440 1.761428 0.000000 36 H 10.381807 9.449670 7.352067 1.762168 1.763255 37 H 5.811368 4.280929 2.757925 5.068677 5.362154 38 H 6.696355 4.718571 2.731551 5.513330 5.235846 39 H 7.080498 5.192731 3.871906 5.247920 5.366585 36 37 38 39 36 H 0.000000 37 H 5.561445 0.000000 38 H 5.827480 1.773348 0.000000 39 H 6.078444 1.774359 1.773150 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2796934 0.2146776 0.1474570 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2042.0436238024 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2042.0126927654 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46692198 A.U. after 5 cycles Convg = 0.4576D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13134190D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031601 0.000026034 -0.000046505 2 16 0.000243921 -0.000029657 -0.000389890 3 7 0.000074776 0.000006784 -0.000284814 4 6 0.000063266 0.000107041 -0.000154592 5 6 0.000075606 0.000142122 -0.000111751 6 13 -0.000278437 -0.000333889 -0.000014466 7 8 -0.000004595 0.000029477 -0.000169314 8 6 0.000261859 0.000030527 -0.000098248 9 6 0.000187386 0.000055406 0.000005892 10 6 -0.000131578 0.000069955 0.000171594 11 6 -0.000358489 0.000065386 0.000224964 12 6 -0.000264149 0.000040893 0.000108297 13 6 0.000126748 0.000220540 -0.000015351 14 6 0.000141922 0.000246051 0.000067128 15 6 0.000108505 0.000201335 0.000057367 16 6 0.000057144 0.000124229 -0.000041096 17 6 0.000041235 0.000091743 -0.000131030 18 6 -0.000128134 -0.000003620 -0.000152579 19 8 -0.000425532 -0.000336425 0.000202610 20 6 0.000411526 -0.000202480 0.000416116 21 7 0.000195361 -0.000316752 0.000095150 22 6 -0.000329342 -0.000279890 0.000214080 23 1 0.000005660 0.000014532 -0.000006543 24 1 0.000041412 0.000001153 -0.000018056 25 1 0.000031297 0.000004843 -0.000003307 26 1 -0.000016935 0.000007442 0.000021762 27 1 -0.000050676 0.000007106 0.000029637 28 1 -0.000036032 0.000002637 0.000013398 29 1 0.000013333 0.000021963 -0.000000516 30 1 0.000015374 0.000025698 0.000011614 31 1 0.000010077 0.000019130 0.000010509 32 1 0.000002379 0.000007472 -0.000004087 33 1 0.000000363 0.000002364 -0.000017949 34 1 -0.000007776 -0.000004615 -0.000008205 35 1 -0.000022805 0.000006727 -0.000017160 36 1 -0.000000541 0.000002758 -0.000023127 37 1 -0.000025518 -0.000022006 0.000023110 38 1 -0.000031260 -0.000028775 0.000019196 39 1 -0.000028952 -0.000023237 0.000016162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425532 RMS 0.000144592 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000019 Magnitude of corrector gradient = 0.0015614154 Magnitude of analytic gradient = 0.0015639965 Magnitude of difference = 0.0000251402 Angle between gradients (degrees)= 0.9169 Pt 87 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.865095 -1.399693 -0.612646 2 16 0 1.179002 -0.022207 -1.540183 3 7 0 -0.484207 -0.009325 -1.226452 4 6 0 -0.997757 -0.779425 -0.342547 5 6 0 -2.428985 -0.789033 -0.069363 6 13 0 1.232129 2.518304 0.444861 7 8 0 1.741261 1.219061 -0.849742 8 6 0 1.763962 -2.654703 -1.206190 9 6 0 2.296846 -3.754035 -0.549286 10 6 0 2.934403 -3.584975 0.675686 11 6 0 3.035246 -2.323523 1.250194 12 6 0 2.495241 -1.215242 0.609155 13 6 0 -2.914509 -1.666884 0.901608 14 6 0 -4.274706 -1.728220 1.165650 15 6 0 -5.149288 -0.907289 0.464539 16 6 0 -4.667654 -0.018164 -0.494407 17 6 0 -3.311964 0.043633 -0.764027 18 6 0 2.916906 3.222636 1.115373 19 8 0 0.102892 3.575867 -0.305783 20 6 0 -0.224949 0.606958 2.344881 21 7 0 0.337364 1.363004 1.650247 22 6 0 -1.218044 3.378584 -0.703044 23 1 0 -0.394169 -1.481862 0.238942 24 1 0 1.277647 -2.772129 -2.169401 25 1 0 2.223870 -4.737469 -0.997580 26 1 0 3.359802 -4.443180 1.182603 27 1 0 3.531973 -2.197167 2.204330 28 1 0 2.561354 -0.229125 1.049659 29 1 0 -2.221008 -2.287436 1.458535 30 1 0 -4.650690 -2.409051 1.919669 31 1 0 -6.213043 -0.954350 0.668569 32 1 0 -5.354708 0.625604 -1.030503 33 1 0 -2.918288 0.729415 -1.504513 34 1 0 2.754791 3.948191 1.919225 35 1 0 3.481031 3.734013 0.328836 36 1 0 3.563192 2.434678 1.517972 37 1 0 -1.777990 2.740795 -0.001367 38 1 0 -1.276246 2.904332 -1.694375 39 1 0 -1.737612 4.342042 -0.764742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796808 0.000000 3 N 2.798054 1.692588 0.000000 4 C 2.941702 2.597304 1.279874 0.000000 5 C 4.371177 3.971008 2.393525 1.457098 0.000000 6 Al 4.107270 3.224503 3.482528 4.058007 4.960510 7 O 2.632379 1.527610 2.569737 3.428325 4.693867 8 C 1.391967 2.717308 3.471700 3.448136 4.727992 9 C 2.394441 4.019700 4.713349 4.443586 5.599558 10 C 2.752939 4.548058 5.300028 4.936577 6.094122 11 C 2.385977 4.065452 4.886291 4.602844 5.826981 12 C 1.387048 2.788453 3.701459 3.646465 4.988992 13 C 5.020854 5.042235 3.630773 2.451417 1.396116 14 C 6.400580 6.322574 4.800483 3.730049 2.411227 15 C 7.113675 6.696980 5.042696 4.231188 2.774723 16 C 6.678279 5.939448 4.247022 3.751096 2.405522 17 C 5.376621 4.558018 2.865808 2.492112 1.398407 18 C 5.045620 4.538865 5.243785 5.785033 6.787904 19 O 5.287317 3.953213 3.747787 4.492365 5.051598 20 C 4.140277 4.178594 3.633378 3.121147 3.554594 21 N 3.884217 3.578549 3.291453 3.216174 3.903974 22 C 5.687342 4.244056 3.505766 4.179416 4.385995 23 H 2.415829 2.787606 2.079388 1.093557 2.171530 24 H 2.156888 2.822714 3.409747 3.533516 4.699144 25 H 3.379000 4.860027 5.453569 5.145296 6.172585 26 H 3.836649 5.631559 6.343424 5.893853 6.959186 27 H 3.368946 4.928317 5.717221 5.386560 6.533417 28 H 2.149015 2.942957 3.808469 3.861132 5.144822 29 H 4.666274 5.067903 3.926248 2.648459 2.150102 30 H 7.063065 7.186996 5.745986 4.595348 3.393624 31 H 8.191225 7.771088 6.107680 5.315277 3.858882 32 H 7.510126 6.585499 4.915620 4.629300 3.388929 33 H 5.311242 4.165812 2.558869 2.704663 2.145870 34 H 5.983460 5.496788 6.004025 6.445741 7.298445 35 H 5.463751 4.785578 5.670503 6.393857 7.452837 36 H 4.703772 4.590530 5.466850 5.881688 6.986998 37 H 5.548818 4.329658 3.276868 3.621755 3.590000 38 H 5.437168 3.823173 3.055434 3.933835 4.196477 39 H 6.780130 5.306093 4.551768 5.191826 5.223933 6 7 8 9 10 6 Al 0.000000 7 O 1.903482 0.000000 8 C 5.456081 3.890195 0.000000 9 C 6.439269 5.013046 1.387090 0.000000 10 C 6.340429 5.179698 2.403497 1.391265 0.000000 11 C 5.229061 4.316714 2.785618 2.414483 1.389781 12 C 3.944846 2.936442 2.429464 2.797645 2.411001 13 C 5.909232 5.750835 5.225580 5.798234 6.159537 14 C 6.991261 6.995722 6.553587 7.087329 7.460486 15 C 7.242759 7.329964 7.323785 8.035965 8.518255 16 C 6.490249 6.536909 6.987392 7.903417 8.478357 17 C 5.313585 5.188840 5.765549 6.776957 7.365913 18 C 1.945287 3.042718 6.423554 7.199271 6.821818 19 O 1.719617 2.921418 6.510751 7.655076 7.762628 20 C 3.063723 3.800824 5.215774 5.809812 5.508178 21 N 1.894275 2.870817 5.131898 5.904371 5.672466 22 C 2.839210 3.666408 6.748782 7.953134 8.224042 23 H 4.323029 3.611133 2.849823 3.609104 3.961467 24 H 5.901281 4.229188 1.085388 2.151204 3.391177 25 H 7.463942 5.977877 2.143116 1.083253 2.152422 26 H 7.316660 6.229853 3.384034 2.145749 1.083718 27 H 5.533596 4.919819 3.868701 3.395847 2.149384 28 H 3.111428 2.525375 3.407069 3.879637 3.397168 29 H 6.003901 5.772628 4.807871 5.156865 5.373520 30 H 7.814183 7.854290 7.139965 7.494864 7.775856 31 H 8.218270 8.384506 8.368903 9.040997 9.518194 32 H 7.010381 7.123037 7.840073 8.829444 9.452483 33 H 4.922006 4.730738 5.784870 6.943444 7.590865 34 H 2.556721 4.017782 7.372121 8.101083 7.637228 35 H 2.559095 3.277320 6.791194 7.631792 7.347564 36 H 2.567570 3.225404 6.046494 6.646605 6.110732 37 H 3.051138 3.926900 6.565700 7.686828 7.917097 38 H 3.319230 3.557934 6.354846 7.642779 8.090604 39 H 3.688973 4.675767 7.836475 9.048190 9.313440 11 12 13 14 15 11 C 0.000000 12 C 1.389541 0.000000 13 C 5.996021 5.436442 0.000000 14 C 7.334639 6.812122 1.386945 0.000000 15 C 8.343235 7.652096 2.400469 1.389381 0.000000 16 C 8.227574 7.345604 2.782203 2.415468 1.393589 17 C 7.067361 6.098690 2.420367 2.791055 2.406114 18 C 5.549059 4.486515 7.613048 8.731139 9.085337 19 O 6.769236 5.432786 6.168382 7.032909 6.948199 20 C 4.518288 3.705750 3.806196 4.821221 5.484318 21 N 4.585748 3.519610 4.507257 5.573302 6.055039 22 C 7.376966 6.050916 5.559644 6.238160 5.931832 23 H 3.673133 2.925206 2.612561 3.997255 4.795017 24 H 3.870922 3.409811 5.312894 6.560559 7.191716 25 H 3.396757 3.880893 6.279996 7.481085 8.436323 26 H 2.145426 3.390560 6.866860 8.102901 9.242444 27 H 1.083088 2.140928 6.598137 7.889423 8.947344 28 H 2.156685 1.082054 5.663405 6.999461 7.762492 29 H 5.260505 4.910605 1.084526 2.148530 3.386394 30 H 7.715512 7.362537 2.145131 1.083254 2.149720 31 H 9.367165 8.712394 3.382653 2.145488 1.084167 32 H 9.180973 8.227933 3.865634 3.395582 2.151071 33 H 7.235566 6.128261 3.395833 3.874224 3.396075 34 H 6.313529 5.333356 8.043978 9.066606 9.389689 35 H 6.143400 5.054254 8.390511 9.523009 9.800128 36 H 4.794884 3.910037 7.691771 8.881808 9.390729 37 H 7.097955 5.855208 4.640546 5.250487 4.989111 38 H 7.388499 6.041626 5.506274 6.215388 5.847206 39 H 8.442150 7.119553 6.345786 6.856482 6.380136 16 17 18 19 20 16 C 0.000000 17 C 1.383621 0.000000 18 C 8.403554 7.241342 0.000000 19 O 5.975846 4.934359 3.172244 0.000000 20 C 5.309422 4.417273 4.269041 3.993484 0.000000 21 N 5.617595 4.570236 3.224648 2.962734 1.170605 22 C 4.845744 3.938288 4.519820 1.393416 4.237687 23 H 4.576340 3.441891 5.819249 5.111205 2.970991 24 H 6.762879 5.564901 7.029518 6.719388 5.835646 25 H 8.367683 7.318398 8.264874 8.607478 6.762519 26 H 9.318432 8.272444 7.678894 8.782247 6.301208 27 H 8.903096 7.789211 5.562230 7.168486 4.690132 28 H 7.395080 6.153026 3.470646 4.728554 3.184355 29 H 3.866478 3.400566 7.541672 6.549171 3.625931 30 H 3.397704 3.874283 9.467381 7.960428 5.372551 31 H 2.148764 3.385936 10.050016 7.833470 6.411316 32 H 1.083457 2.140678 8.931347 6.246172 6.140684 33 H 2.153943 1.083327 6.865089 4.320505 4.699671 34 H 8.755014 7.697462 1.094938 3.481645 4.497096 35 H 9.008752 7.807562 1.094707 3.440868 5.251399 36 H 8.821164 7.628394 1.095741 4.074564 4.286532 37 H 4.025555 3.195216 4.849880 2.080320 3.531299 38 H 4.634928 3.632258 5.057521 2.069098 4.764319 39 H 5.260192 4.577653 5.143194 2.045757 5.090065 21 22 23 24 25 21 N 0.000000 22 C 3.466964 0.000000 23 H 3.258863 5.018968 0.000000 24 H 5.707291 6.797790 3.203104 0.000000 25 H 6.912718 8.820649 4.356844 2.476098 0.000000 26 H 6.562438 9.257015 4.873623 4.285290 2.475914 27 H 4.815324 7.880640 4.448483 4.953998 4.291445 28 H 2.800305 5.511024 3.310851 4.298503 4.962888 29 H 4.461808 6.146718 2.339593 5.063342 5.638449 30 H 6.259527 7.222077 4.669314 7.210930 7.822496 31 H 7.017240 6.753196 5.858511 8.213942 9.395188 32 H 6.334814 4.979771 5.537134 7.538556 9.284314 33 H 4.577469 3.248273 3.781608 5.505340 7.522340 34 H 3.549576 4.794180 6.498060 8.003844 9.177708 35 H 4.153366 4.824149 6.498508 7.309307 8.666362 36 H 3.401757 5.355753 5.712786 6.777262 7.717609 37 H 3.016764 1.101211 4.450117 6.665555 8.540009 38 H 4.020687 1.100472 4.873856 6.242615 8.434066 39 H 4.360318 1.096362 6.060535 7.853425 9.908839 26 27 28 29 30 26 H 0.000000 27 H 2.473488 0.000000 28 H 4.291090 2.479628 0.000000 29 H 5.989057 5.801822 5.222529 0.000000 30 H 8.297526 8.190354 7.584364 2.476044 0.000000 31 H 10.201742 9.943264 8.812561 4.282232 2.474339 32 H 10.321487 9.869412 8.229319 4.949868 4.290488 33 H 8.566841 7.995391 6.121199 4.285703 4.957440 34 H 8.445340 6.200865 4.271245 7.990861 9.759902 35 H 8.222536 6.220850 4.131809 8.369427 10.314692 36 H 6.889033 4.682527 2.884240 7.467186 9.544158 37 H 8.911127 7.579200 5.362368 5.254587 6.201911 38 H 9.151824 8.021481 5.663519 6.147184 7.258115 39 H 10.341949 8.907591 6.532131 7.009038 7.827474 31 32 33 34 35 31 H 0.000000 32 H 2.473831 0.000000 33 H 4.291009 2.484271 0.000000 34 H 10.296655 9.246862 7.366568 0.000000 35 H 10.773636 9.464686 7.303427 1.761430 0.000000 36 H 10.381801 9.449679 7.352070 1.762169 1.763254 37 H 5.811420 4.280895 2.757784 5.068785 5.362165 38 H 6.696634 4.718812 2.731779 5.513347 5.235783 39 H 7.080652 5.192872 3.871993 5.247903 5.366549 36 37 38 39 36 H 0.000000 37 H 5.561505 0.000000 38 H 5.827513 1.773349 0.000000 39 H 6.078433 1.774363 1.773157 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2796912 0.2146762 0.1474567 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2042.0382548382 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2042.0073242130 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46692194 A.U. after 5 cycles Convg = 0.3756D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13132607D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031393 0.000026069 -0.000047233 2 16 0.000243151 -0.000029927 -0.000389063 3 7 0.000075288 0.000005680 -0.000284031 4 6 0.000062990 0.000105801 -0.000156415 5 6 0.000075217 0.000142708 -0.000111003 6 13 -0.000277832 -0.000333769 -0.000013784 7 8 -0.000004762 0.000029643 -0.000169285 8 6 0.000262319 0.000031347 -0.000098104 9 6 0.000187557 0.000055179 0.000005659 10 6 -0.000131672 0.000070314 0.000172490 11 6 -0.000359238 0.000064736 0.000224514 12 6 -0.000264084 0.000041239 0.000107615 13 6 0.000126467 0.000220870 -0.000014420 14 6 0.000142213 0.000246411 0.000067038 15 6 0.000108582 0.000201055 0.000057079 16 6 0.000057751 0.000124448 -0.000041372 17 6 0.000041646 0.000091670 -0.000130417 18 6 -0.000128499 -0.000003232 -0.000152253 19 8 -0.000426718 -0.000336215 0.000202150 20 6 0.000428774 -0.000179730 0.000391709 21 7 0.000178285 -0.000338984 0.000117094 22 6 -0.000330126 -0.000281511 0.000214041 23 1 0.000005541 0.000014753 -0.000006262 24 1 0.000041306 0.000001268 -0.000018015 25 1 0.000031241 0.000005231 -0.000003152 26 1 -0.000016817 0.000007308 0.000021955 27 1 -0.000050502 0.000006927 0.000029568 28 1 -0.000035882 0.000002265 0.000013185 29 1 0.000012963 0.000022081 -0.000000500 30 1 0.000015213 0.000025550 0.000011718 31 1 0.000010143 0.000018991 0.000010411 32 1 0.000002536 0.000007408 -0.000004114 33 1 0.000000243 0.000002136 -0.000017841 34 1 -0.000007725 -0.000004672 -0.000008341 35 1 -0.000022775 0.000006846 -0.000017013 36 1 -0.000000541 0.000002603 -0.000023033 37 1 -0.000024546 -0.000020322 0.000022620 38 1 -0.000030642 -0.000027419 0.000020795 39 1 -0.000028458 -0.000024755 0.000016010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428774 RMS 0.000144597 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000028 Magnitude of corrector gradient = 0.0015648380 Magnitude of analytic gradient = 0.0015640566 Magnitude of difference = 0.0000272300 Angle between gradients (degrees)= 0.9969 Pt 87 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17227 NET REACTION COORDINATE UP TO THIS POINT = 7.92606 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.865649 -1.399241 -0.613459 2 16 0 1.180594 -0.022401 -1.542726 3 7 0 -0.483087 -0.009246 -1.230700 4 6 0 -0.996654 -0.777565 -0.345251 5 6 0 -2.427671 -0.786551 -0.071297 6 13 0 1.229977 2.515724 0.444754 7 8 0 1.741198 1.219446 -0.851947 8 6 0 1.768546 -2.654155 -1.207892 9 6 0 2.300124 -3.753062 -0.549173 10 6 0 2.932102 -3.583750 0.678681 11 6 0 3.028974 -2.322398 1.254103 12 6 0 2.490628 -1.214534 0.611026 13 6 0 -2.912305 -1.663032 0.901358 14 6 0 -4.272233 -1.723921 1.166822 15 6 0 -5.147396 -0.903775 0.465535 16 6 0 -4.666646 -0.015997 -0.495129 17 6 0 -3.311238 0.045225 -0.766306 18 6 0 2.914675 3.222589 1.112711 19 8 0 0.097313 3.571461 -0.303134 20 6 0 -0.217650 0.603602 2.351831 21 7 0 0.340168 1.358124 1.651847 22 6 0 -1.223805 3.373680 -0.699297 23 1 0 -0.393012 -1.478801 0.237639 24 1 0 1.286241 -2.771858 -2.173099 25 1 0 2.230369 -4.736398 -0.998215 26 1 0 3.356294 -4.441661 1.187115 27 1 0 3.521469 -2.195741 2.210409 28 1 0 2.553905 -0.228651 1.052369 29 1 0 -2.218295 -2.282869 1.458449 30 1 0 -4.647538 -2.403741 1.922092 31 1 0 -6.210948 -0.950391 0.670731 32 1 0 -5.354188 0.627141 -1.031357 33 1 0 -2.918228 0.729856 -1.508208 34 1 0 2.753202 3.947218 1.917516 35 1 0 3.476297 3.735444 0.325324 36 1 0 3.563077 2.435257 1.513161 37 1 0 -1.783128 2.736444 0.003363 38 1 0 -1.282660 2.898566 -1.690175 39 1 0 -1.743555 4.337016 -0.761372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796810 0.000000 3 N 2.798149 1.692740 0.000000 4 C 2.941292 2.597042 1.279877 0.000000 5 C 4.370575 3.970970 2.393705 1.457031 0.000000 6 Al 4.104978 3.224065 3.480978 4.053116 4.954767 7 O 2.632468 1.527624 2.569160 3.426460 4.691791 8 C 1.391973 2.717338 3.473602 3.451386 4.731599 9 C 2.394446 4.019742 4.714541 4.445662 5.601838 10 C 2.753003 4.548146 5.299654 4.935406 6.092122 11 C 2.386070 4.065555 4.884617 4.598926 5.821553 12 C 1.387112 2.788551 3.699683 3.642327 4.983813 13 C 5.019273 5.041531 3.630672 2.451082 1.396118 14 C 6.399095 6.322195 4.800610 3.729795 2.411226 15 C 7.112841 6.697267 5.043131 4.231071 2.774677 16 C 6.678192 5.940347 4.247738 3.751172 2.405493 17 C 5.376803 4.558943 2.866543 2.492302 1.398421 18 C 5.043950 4.537438 5.242244 5.781469 6.783490 19 O 5.284997 3.952965 3.744157 4.484704 5.041980 20 C 4.140587 4.185038 3.644252 3.128694 3.562059 21 N 3.880949 3.580148 3.294925 3.215068 3.902535 22 C 5.686201 4.245690 3.503604 4.172504 4.376208 23 H 2.415005 2.786940 2.079357 1.093561 2.171287 24 H 2.156912 2.822772 3.413306 3.539751 4.706608 25 H 3.379005 4.860070 5.455535 5.149019 6.177200 26 H 3.836718 5.631657 6.342947 5.892529 6.956844 27 H 3.369032 4.928399 5.714758 5.381083 6.525661 28 H 2.149176 2.943304 3.805767 3.855012 5.137117 29 H 4.663925 5.066480 3.925791 2.647958 2.150100 30 H 7.061136 7.186297 5.745986 4.595024 3.393628 31 H 8.190362 7.771451 6.108158 5.315162 3.858839 32 H 7.510454 6.586864 4.916539 4.629475 3.388915 33 H 5.312167 4.167425 2.559921 2.705039 2.145892 34 H 5.981489 5.495839 6.003203 6.442446 7.294202 35 H 5.462645 4.783436 5.667507 6.389383 7.447320 36 H 4.701824 4.588546 5.465877 5.879377 6.984240 37 H 5.549589 4.334197 3.278999 3.617781 3.582248 38 H 5.435285 3.823796 3.050542 3.924865 4.184723 39 H 6.778855 5.307135 4.549620 5.185553 5.214897 6 7 8 9 10 6 Al 0.000000 7 O 1.903449 0.000000 8 C 5.454259 3.890017 0.000000 9 C 6.436675 5.012974 1.387113 0.000000 10 C 6.336839 5.179939 2.403574 1.391291 0.000000 11 C 5.224831 4.317229 2.785707 2.414504 1.389786 12 C 3.941029 2.937038 2.429481 2.797585 2.410947 13 C 5.901608 5.747856 5.228922 5.800145 6.155959 14 C 6.983573 6.992868 6.557104 7.089283 7.456520 15 C 7.236317 7.327793 7.327649 8.038259 8.515044 16 C 6.485611 6.535603 6.991395 7.905976 8.476300 17 C 5.309676 5.187797 5.769389 6.779492 7.364560 18 C 1.945259 3.041301 6.421443 7.197169 6.820186 19 O 1.719548 2.921563 6.509217 7.652552 7.758675 20 C 3.064111 3.805331 5.218198 5.808230 5.500389 21 N 1.894431 2.872473 5.129986 5.900012 5.664565 22 C 2.840069 3.668143 6.748899 7.951797 8.220476 23 H 4.316621 3.608682 2.853655 3.611692 3.960014 24 H 5.900410 4.228822 1.085402 2.151245 3.391265 25 H 7.461650 5.977688 2.143124 1.083261 2.152442 26 H 7.312833 6.230124 3.384107 2.145778 1.083723 27 H 5.528686 4.920456 3.868807 3.395913 2.149445 28 H 3.107020 2.526637 3.407145 3.879538 3.396964 29 H 5.995386 5.769032 4.810627 5.158306 5.369070 30 H 7.805693 7.851033 7.143223 7.496520 7.771063 31 H 8.211722 8.382325 8.372834 9.043311 9.514726 32 H 7.006916 7.122325 7.844196 8.832167 9.450843 33 H 4.920467 4.730818 5.788573 6.946042 7.590524 34 H 2.557033 4.016817 7.369929 8.098404 7.634278 35 H 2.558893 3.275177 6.789267 7.630587 7.347899 36 H 2.567358 3.223535 6.043723 6.644063 6.109250 37 H 3.053251 3.931121 6.568111 7.687128 7.914184 38 H 3.319313 3.558903 6.354146 7.640836 8.086787 39 H 3.689680 4.676639 7.836498 9.046863 9.309890 11 12 13 14 15 11 C 0.000000 12 C 1.389506 0.000000 13 C 5.988153 5.429284 0.000000 14 C 7.326214 6.804754 1.386933 0.000000 15 C 8.335907 7.645727 2.400426 1.389371 0.000000 16 C 8.222035 7.340752 2.782196 2.415502 1.393609 17 C 7.063000 6.094726 2.420411 2.791124 2.406140 18 C 5.547967 4.485484 7.607079 8.724823 9.079796 19 O 6.764406 5.428572 6.156989 7.021024 6.937259 20 C 4.506334 3.697403 3.808237 4.822993 5.489326 21 N 4.575382 3.510891 4.502132 5.568527 6.052840 22 C 7.372056 6.046955 5.548116 6.225821 5.920137 23 H 3.668084 2.919698 2.611762 3.996476 4.794450 24 H 3.871027 3.409862 5.320674 6.568857 7.200264 25 H 3.396779 3.880840 6.284986 7.486404 8.441740 26 H 2.145438 3.390517 6.862782 8.098207 9.238509 27 H 1.083104 2.140894 6.587172 7.877403 8.936608 28 H 2.156423 1.082013 5.653291 6.988926 7.753077 29 H 5.251395 4.902389 1.084527 2.148519 3.386357 30 H 7.705949 7.354353 2.145130 1.083255 2.149724 31 H 9.359427 8.705789 3.382616 2.145476 1.084169 32 H 9.176083 8.223766 3.865627 3.395601 2.151082 33 H 7.232968 6.125972 3.395873 3.874292 3.396115 34 H 6.310645 5.330998 8.037751 9.059918 9.384020 35 H 6.144931 5.055240 8.383889 9.515908 9.793370 36 H 4.794545 3.909599 7.687708 8.877545 9.387172 37 H 7.093134 5.851877 4.629992 5.238716 4.978263 38 H 7.383591 6.037451 5.493629 6.202207 5.834472 39 H 8.437236 7.115580 6.334920 6.844494 6.368463 16 17 18 19 20 16 C 0.000000 17 C 1.383624 0.000000 18 C 8.399405 7.237979 0.000000 19 O 5.966743 4.926164 3.172358 0.000000 20 C 5.318144 4.427737 4.266845 3.994525 0.000000 21 N 5.618354 4.572082 3.224125 2.963071 1.170659 22 C 4.835778 3.929437 4.520312 1.393348 4.242059 23 H 4.576100 3.441889 5.814604 5.102745 2.972704 24 H 6.771058 5.572417 7.027214 6.719227 5.842124 25 H 8.372819 7.323053 8.262552 8.605440 6.762485 26 H 9.315794 8.270670 7.677323 8.777923 6.291607 27 H 8.894743 7.782586 5.561604 7.162636 4.673043 28 H 7.387579 6.146746 3.470570 4.723673 3.172186 29 H 3.866472 3.400601 7.535050 6.537462 3.623869 30 H 3.397742 3.874354 9.460325 7.947848 5.371471 31 H 2.148765 3.385948 10.044207 7.822386 6.415654 32 H 1.083457 2.140683 8.927904 6.238445 6.150654 33 H 2.153970 1.083326 6.863359 4.315138 4.712640 34 H 8.751119 7.694536 1.094930 3.482273 4.493813 35 H 9.002998 7.802564 1.094723 3.440840 5.249801 36 H 8.818743 7.626561 1.095754 4.074482 4.283950 37 H 4.017350 3.189071 4.851426 2.080205 3.537661 38 H 4.623221 3.620803 5.057547 2.069057 4.768535 39 H 5.250149 4.569149 5.143271 2.045691 5.094978 21 22 23 24 25 21 N 0.000000 22 C 3.469345 0.000000 23 H 3.253565 5.011451 0.000000 24 H 5.708066 6.800004 3.209913 0.000000 25 H 6.909333 8.820093 4.361353 2.476116 0.000000 26 H 6.553663 9.252860 4.872098 4.285371 2.475933 27 H 4.802356 7.874165 4.441732 4.954119 4.291520 28 H 2.788882 5.506017 3.303177 4.298664 4.962797 29 H 4.454208 6.135261 2.338496 5.070407 5.643192 30 H 6.253149 7.209176 4.668392 7.219130 7.827840 31 H 7.014909 6.741377 5.857915 8.222710 9.400801 32 H 6.337160 4.971298 5.537021 7.546659 9.289465 33 H 4.582337 3.242717 3.781913 5.511954 7.526492 34 H 3.549186 4.795127 6.493253 8.001943 9.174968 35 H 4.152905 4.824074 6.493658 7.306397 8.664652 36 H 3.400970 5.356291 5.709418 6.773961 7.714646 37 H 3.020869 1.101200 4.444727 6.670787 8.541352 38 H 4.021895 1.100471 4.865109 6.243891 8.432844 39 H 4.363407 1.096361 6.053570 7.855489 9.908330 26 27 28 29 30 26 H 0.000000 27 H 2.473574 0.000000 28 H 4.290855 2.479250 0.000000 29 H 5.984150 5.789466 5.211392 0.000000 30 H 8.291841 8.176739 7.572860 2.476044 0.000000 31 H 10.197438 9.931840 8.802795 4.282205 2.474345 32 H 10.319248 9.861794 8.222665 4.949861 4.290508 33 H 8.566154 7.991053 6.117151 4.285730 4.957510 34 H 8.442185 6.197739 4.269202 7.983765 9.752213 35 H 8.223268 6.223708 4.134423 8.362562 10.307083 36 H 6.887748 4.683378 2.885683 7.462438 9.539252 37 H 8.907307 7.572070 5.357430 5.244059 6.189335 38 H 9.147548 8.015371 5.658645 6.134861 7.244676 39 H 10.337806 8.901060 6.527107 6.998276 7.814851 31 32 33 34 35 31 H 0.000000 32 H 2.473813 0.000000 33 H 4.291038 2.484318 0.000000 34 H 10.290629 9.243838 7.365605 0.000000 35 H 10.766572 9.459366 7.299682 1.761474 0.000000 36 H 10.378048 9.447829 7.351489 1.762222 1.763228 37 H 5.800321 4.274608 2.756755 5.070330 5.363134 38 H 6.684038 4.708583 2.722407 5.513918 5.235483 39 H 7.068606 5.183891 3.866423 5.248734 5.365599 36 37 38 39 36 H 0.000000 37 H 5.563462 0.000000 38 H 5.827280 1.773365 0.000000 39 H 6.078695 1.774321 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2799098 0.2147074 0.1476331 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2042.3602004802 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2042.3292409056 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46699529 A.U. after 9 cycles Convg = 0.8195D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13007171D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042055 0.000025054 -0.000033928 2 16 0.000237032 -0.000026123 -0.000357356 3 7 0.000073064 -0.000006574 -0.000256237 4 6 0.000063196 0.000091733 -0.000148964 5 6 0.000073369 0.000130126 -0.000098851 6 13 -0.000263341 -0.000297527 -0.000018712 7 8 -0.000006897 0.000030946 -0.000156017 8 6 0.000251103 0.000034308 -0.000089391 9 6 0.000178869 0.000053333 0.000020108 10 6 -0.000135826 0.000062773 0.000148205 11 6 -0.000339719 0.000052489 0.000205828 12 6 -0.000246095 0.000032990 0.000085577 13 6 0.000116286 0.000218892 -0.000003270 14 6 0.000130592 0.000250873 0.000071856 15 6 0.000104482 0.000206149 0.000048386 16 6 0.000062576 0.000118575 -0.000047024 17 6 0.000046330 0.000082193 -0.000127628 18 6 -0.000123757 0.000013792 -0.000140434 19 8 -0.000406775 -0.000323488 0.000192158 20 6 0.000421559 -0.000162867 0.000302611 21 7 0.000150668 -0.000341417 0.000123896 22 6 -0.000324816 -0.000291712 0.000231209 23 1 0.000005393 0.000013733 -0.000008879 24 1 0.000044497 0.000003674 -0.000005367 25 1 0.000030680 0.000009292 0.000001741 26 1 -0.000018754 0.000007410 0.000017500 27 1 -0.000053896 0.000003904 0.000014087 28 1 -0.000032784 -0.000002737 0.000007786 29 1 0.000012024 0.000022181 0.000001089 30 1 0.000014579 0.000028074 0.000010510 31 1 0.000010919 0.000020035 0.000008581 32 1 0.000003417 0.000006671 -0.000004966 33 1 0.000000893 0.000000607 -0.000015407 34 1 -0.000007797 -0.000003496 -0.000008170 35 1 -0.000024804 0.000005743 -0.000010958 36 1 -0.000004686 0.000008447 -0.000023140 37 1 -0.000023765 -0.000020620 0.000027534 38 1 -0.000031398 -0.000033206 0.000021740 39 1 -0.000028475 -0.000024231 0.000014298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421559 RMS 0.000136928 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.865691 -1.399233 -0.613462 2 16 0 1.180605 -0.022397 -1.542701 3 7 0 -0.483065 -0.009284 -1.230645 4 6 0 -0.996640 -0.777644 -0.345244 5 6 0 -2.427655 -0.786576 -0.071269 6 13 0 1.229986 2.515773 0.444744 7 8 0 1.741192 1.219459 -0.851925 8 6 0 1.768549 -2.654142 -1.207875 9 6 0 2.300086 -3.753068 -0.549166 10 6 0 2.932069 -3.583784 0.678659 11 6 0 3.028991 -2.322436 1.254055 12 6 0 2.490694 -1.214551 0.610987 13 6 0 -2.912327 -1.662981 0.901430 14 6 0 -4.272261 -1.723809 1.166872 15 6 0 -5.147389 -0.903691 0.465509 16 6 0 -4.666598 -0.015979 -0.495188 17 6 0 -3.311184 0.045197 -0.766327 18 6 0 2.914632 3.222701 1.112749 19 8 0 0.097280 3.571454 -0.303147 20 6 0 -0.217681 0.603488 2.351534 21 7 0 0.340170 1.358156 1.651803 22 6 0 -1.223877 3.373516 -0.699126 23 1 0 -0.393007 -1.478937 0.237578 24 1 0 1.286236 -2.771826 -2.173060 25 1 0 2.230303 -4.736398 -0.998195 26 1 0 3.356221 -4.441710 1.187092 27 1 0 3.521494 -2.195795 2.210335 28 1 0 2.554023 -0.228674 1.052313 29 1 0 -2.218340 -2.282795 1.458575 30 1 0 -4.647597 -2.403562 1.922182 31 1 0 -6.210946 -0.950270 0.670680 32 1 0 -5.354111 0.627146 -1.031466 33 1 0 -2.918138 0.729792 -1.508239 34 1 0 2.753098 3.947326 1.917542 35 1 0 3.476269 3.735573 0.325395 36 1 0 3.563035 2.435398 1.513229 37 1 0 -1.783110 2.736470 0.003778 38 1 0 -1.282818 2.898102 -1.689856 39 1 0 -1.743655 4.336820 -0.761438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796804 0.000000 3 N 2.798129 1.692733 0.000000 4 C 2.941301 2.597055 1.279872 0.000000 5 C 4.370599 3.970972 2.393693 1.457033 0.000000 6 Al 4.105021 3.224079 3.481004 4.053213 4.954807 7 O 2.632473 1.527624 2.569155 3.426495 4.691789 8 C 1.391962 2.717327 3.473551 3.451326 4.731575 9 C 2.394446 4.019733 4.714474 4.445575 5.601785 10 C 2.752998 4.548136 5.299588 4.935337 6.092077 11 C 2.386040 4.065532 4.884561 4.598896 5.821540 12 C 1.387087 2.788536 3.699664 3.642356 4.983853 13 C 5.019354 5.041565 3.630671 2.451096 1.396115 14 C 6.399171 6.322209 4.800593 3.729801 2.411218 15 C 7.112878 6.697245 5.043097 4.231067 2.774672 16 C 6.678187 5.940295 4.247693 3.751161 2.405492 17 C 5.376781 4.558891 2.866499 2.492286 1.398419 18 C 5.044042 4.537502 5.242286 5.781570 6.783527 19 O 5.285008 3.952955 3.744161 4.484762 5.041973 20 C 4.140354 4.184734 3.643888 3.128404 3.561775 21 N 3.880958 3.580100 3.294862 3.215105 3.902526 22 C 5.686115 4.245631 3.503520 4.172409 4.376032 23 H 2.415024 2.786962 2.079344 1.093557 2.171300 24 H 2.156879 2.822742 3.413241 3.539661 4.706562 25 H 3.378998 4.860057 5.455456 5.148907 6.177123 26 H 3.836709 5.631643 6.342867 5.892438 6.956773 27 H 3.368980 4.928357 5.714689 5.381047 6.525641 28 H 2.149143 2.943284 3.805776 3.855092 5.137198 29 H 4.664046 5.066545 3.925804 2.647979 2.150095 30 H 7.061239 7.186327 5.745974 4.595032 3.393617 31 H 8.190400 7.771423 6.108118 5.315156 3.858831 32 H 7.510424 6.586788 4.916483 4.629459 3.388913 33 H 5.312099 4.167333 2.559858 2.705009 2.145886 34 H 5.981569 5.495882 6.003215 6.442520 7.294203 35 H 5.462750 4.783533 5.667586 6.389506 7.447381 36 H 4.701934 4.588620 5.465916 5.879472 6.984276 37 H 5.549664 4.334345 3.279189 3.617920 3.582307 38 H 5.434963 3.823535 3.050143 3.924409 4.184176 39 H 6.778760 5.307018 4.549491 5.185459 5.214727 6 7 8 9 10 6 Al 0.000000 7 O 1.903448 0.000000 8 C 5.454285 3.890017 0.000000 9 C 6.436719 5.012989 1.387108 0.000000 10 C 6.336908 5.179963 2.403544 1.391263 0.000000 11 C 5.224909 4.317244 2.785649 2.414460 1.389774 12 C 3.941109 2.937051 2.429438 2.797562 2.410945 13 C 5.901635 5.747865 5.228974 5.800168 6.155979 14 C 6.983570 6.992852 6.557159 7.089318 7.456556 15 C 7.236303 7.327752 7.327653 8.038246 8.515044 16 C 6.485595 6.535544 6.991348 7.905912 8.476254 17 C 5.309676 5.187747 5.769322 6.779405 7.364489 18 C 1.945253 3.041362 6.421533 7.197290 6.820336 19 O 1.719542 2.921555 6.509203 7.652549 7.758699 20 C 3.064053 3.805095 5.217917 5.807994 5.500244 21 N 1.894423 2.872412 5.129967 5.900013 5.664602 22 C 2.840001 3.668098 6.748785 7.951667 8.220353 23 H 4.316797 3.608762 2.853554 3.611564 3.959932 24 H 5.900405 4.228799 1.085384 2.151223 3.391216 25 H 7.461682 5.977697 2.143122 1.083252 2.152402 26 H 7.312902 6.230148 3.384076 2.145749 1.083719 27 H 5.528761 4.920455 3.868729 3.395848 2.149411 28 H 3.107122 2.526639 3.407097 3.879506 3.396954 29 H 5.995420 5.769063 4.810732 5.158382 5.369130 30 H 7.805682 7.851024 7.143318 7.496602 7.771140 31 H 8.211697 8.382275 8.372842 9.043305 9.514735 32 H 7.006885 7.122246 7.844122 8.832079 9.450780 33 H 4.920448 4.730737 5.788459 6.945914 7.590414 34 H 2.557019 4.016859 7.370003 8.098514 7.634427 35 H 2.558895 3.275271 6.789379 7.630727 7.348056 36 H 2.567341 3.223596 6.043840 6.644217 6.109433 37 H 3.053179 3.931189 6.568187 7.687155 7.914164 38 H 3.319168 3.558736 6.353783 7.640448 8.086407 39 H 3.689665 4.676567 7.836353 9.046723 9.309793 11 12 13 14 15 11 C 0.000000 12 C 1.389500 0.000000 13 C 5.988195 5.429372 0.000000 14 C 7.326270 6.804844 1.386932 0.000000 15 C 8.335936 7.645790 2.400427 1.389371 0.000000 16 C 8.222024 7.340778 2.782197 2.415497 1.393604 17 C 7.062963 6.094730 2.420407 2.791113 2.406130 18 C 5.548116 4.485610 7.607101 8.724811 9.079770 19 O 6.764447 5.428620 6.156952 7.020945 6.937170 20 C 4.506259 3.697305 3.807991 4.822795 5.489144 21 N 4.575447 3.510965 4.502118 5.568500 6.052814 22 C 7.371952 6.046883 5.547877 6.225537 5.919867 23 H 3.668076 2.919771 2.611808 3.996519 4.794477 24 H 3.870951 3.409801 5.320710 6.568894 7.200243 25 H 3.396725 3.880808 6.284991 7.486424 8.441707 26 H 2.145434 3.390514 6.862771 8.098218 9.238487 27 H 1.083083 2.140865 6.587198 7.877449 8.936637 28 H 2.156416 1.082004 5.653404 6.989042 7.753176 29 H 5.251465 4.902504 1.084527 2.148522 3.386360 30 H 7.706035 7.354466 2.145124 1.083252 2.149721 31 H 9.359465 8.705856 3.382616 2.145476 1.084167 32 H 9.176058 8.223774 3.865628 3.395597 2.151077 33 H 7.232891 6.125932 3.395865 3.874278 3.396102 34 H 6.310804 5.331127 8.037727 9.059853 9.383947 35 H 6.145074 5.055358 8.383934 9.515915 9.793359 36 H 4.794722 3.909743 7.687738 8.877546 9.387157 37 H 7.093098 5.851894 4.629911 5.238583 4.978187 38 H 7.383246 6.037150 5.493045 6.201591 5.833879 39 H 8.437183 7.115545 6.334709 6.844228 6.368184 16 17 18 19 20 16 C 0.000000 17 C 1.383621 0.000000 18 C 8.399379 7.237972 0.000000 19 O 5.966666 4.926120 3.172359 0.000000 20 C 5.317935 4.427472 4.266878 3.994416 0.000000 21 N 5.618323 4.572046 3.224122 2.963025 1.170617 22 C 4.835556 3.929259 4.520275 1.393354 4.241699 23 H 4.576109 3.441884 5.814791 5.102864 2.972548 24 H 6.770981 5.572323 7.027274 6.719182 5.841786 25 H 8.372730 7.322943 8.262666 8.605422 6.762225 26 H 9.315728 8.270578 7.677482 8.777945 6.291480 27 H 8.894735 7.782548 5.561751 7.162681 4.673045 28 H 7.387650 6.146796 3.470689 4.723752 3.172194 29 H 3.866473 3.400595 7.535084 6.537431 3.623623 30 H 3.397733 3.874339 9.460303 7.947753 5.371299 31 H 2.148757 3.385936 10.044166 7.822279 6.415501 32 H 1.083457 2.140681 8.927859 6.238354 6.150460 33 H 2.153964 1.083323 6.863336 4.315095 4.712353 34 H 8.751053 7.694496 1.094928 3.482256 4.493898 35 H 9.002987 7.802579 1.094714 3.440866 5.249805 36 H 8.818722 7.626554 1.095745 4.074469 4.283978 37 H 4.017394 3.189204 4.851290 2.080209 3.537250 38 H 4.622669 3.620254 5.057524 2.069067 4.767872 39 H 5.249891 4.568939 5.143294 2.045693 5.094797 21 22 23 24 25 21 N 0.000000 22 C 3.469119 0.000000 23 H 3.253718 5.011393 0.000000 24 H 5.708010 6.799881 3.209766 0.000000 25 H 6.909318 8.819949 4.361186 2.476108 0.000000 26 H 6.553699 9.252723 4.871992 4.285320 2.475885 27 H 4.802431 7.874054 4.441731 4.954023 4.291446 28 H 2.789008 5.505982 3.303322 4.298597 4.962756 29 H 4.454194 6.135022 2.338560 5.070501 5.643253 30 H 6.253116 7.208866 4.668443 7.219211 7.827914 31 H 7.014881 6.741094 5.857941 8.222691 9.400776 32 H 6.337124 4.971099 5.537022 7.546552 9.289351 33 H 4.582279 3.242602 3.781884 5.511812 7.526342 34 H 3.549174 4.795053 6.493426 8.001982 9.175069 35 H 4.152900 4.824116 6.493852 7.306488 8.664791 36 H 3.400957 5.356221 5.709603 6.774048 7.714796 37 H 3.020605 1.101201 4.444851 6.670895 8.541381 38 H 4.021469 1.100473 4.864693 6.243526 8.432438 39 H 4.363313 1.096360 6.053537 7.855302 9.908162 26 27 28 29 30 26 H 0.000000 27 H 2.473556 0.000000 28 H 4.290846 2.479229 0.000000 29 H 5.984175 5.789509 5.211517 0.000000 30 H 8.291894 8.176812 7.572988 2.476047 0.000000 31 H 10.197426 9.931881 8.802898 4.282207 2.474343 32 H 10.319165 9.861776 8.222721 4.949861 4.290500 33 H 8.566027 7.990977 6.117159 4.285719 4.957492 34 H 8.442348 6.197910 4.269336 7.983749 9.752132 35 H 8.223435 6.223838 4.134513 8.362620 10.307080 36 H 6.887943 4.683549 2.885798 7.462482 9.539249 37 H 8.907257 7.571985 5.357446 5.243938 6.189143 38 H 9.147150 8.015029 5.658407 6.134291 7.244046 39 H 10.337703 8.901027 6.527133 6.998078 7.814567 31 32 33 34 35 31 H 0.000000 32 H 2.473805 0.000000 33 H 4.291023 2.484313 0.000000 34 H 10.290538 9.243758 7.365556 0.000000 35 H 10.766544 9.459333 7.299683 1.761462 0.000000 36 H 10.378022 9.447790 7.351460 1.762213 1.763216 37 H 5.800219 4.274696 2.757035 5.070093 5.363087 38 H 6.683453 4.708093 2.721916 5.513874 5.235599 39 H 7.068308 5.183627 3.866235 5.248755 5.365660 36 37 38 39 36 H 0.000000 37 H 5.563304 0.000000 38 H 5.827190 1.773363 0.000000 39 H 6.078690 1.774326 1.773200 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2799143 0.2147102 0.1476334 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2042.3732280575 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2042.3422677420 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46699536 A.U. after 5 cycles Convg = 0.8797D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13010719D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036380 0.000025675 -0.000045124 2 16 0.000236650 -0.000025722 -0.000359855 3 7 0.000074849 -0.000000356 -0.000262157 4 6 0.000062258 0.000091012 -0.000144359 5 6 0.000074247 0.000131140 -0.000102008 6 13 -0.000261271 -0.000300242 -0.000017217 7 8 -0.000004771 0.000030243 -0.000155983 8 6 0.000249303 0.000030745 -0.000091665 9 6 0.000172960 0.000051463 0.000005777 10 6 -0.000129838 0.000061219 0.000160484 11 6 -0.000337914 0.000056617 0.000207531 12 6 -0.000241518 0.000036049 0.000098046 13 6 0.000117380 0.000217592 -0.000003733 14 6 0.000130366 0.000250813 0.000071735 15 6 0.000104080 0.000204586 0.000051093 16 6 0.000061809 0.000120889 -0.000047974 17 6 0.000047408 0.000082595 -0.000128413 18 6 -0.000128072 0.000013590 -0.000140570 19 8 -0.000412288 -0.000321781 0.000189357 20 6 0.000380505 -0.000217909 0.000357899 21 7 0.000191052 -0.000288272 0.000073302 22 6 -0.000325064 -0.000290794 0.000230476 23 1 0.000005634 0.000012060 -0.000006042 24 1 0.000038833 0.000001410 -0.000016667 25 1 0.000028481 0.000004487 -0.000003021 26 1 -0.000016812 0.000006325 0.000020024 27 1 -0.000047314 0.000005940 0.000027008 28 1 -0.000032307 0.000002408 0.000012037 29 1 0.000011805 0.000021503 0.000001196 30 1 0.000013607 0.000026402 0.000011921 31 1 0.000009398 0.000019526 0.000009222 32 1 0.000003208 0.000007055 -0.000005233 33 1 0.000001426 0.000001184 -0.000017255 34 1 -0.000008561 -0.000002948 -0.000007151 35 1 -0.000021787 0.000008184 -0.000015162 36 1 -0.000000737 0.000004459 -0.000020941 37 1 -0.000023456 -0.000020559 0.000026897 38 1 -0.000031383 -0.000032493 0.000021860 39 1 -0.000028545 -0.000024095 0.000014665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412288 RMS 0.000136953 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000032 Magnitude of corrector gradient = 0.0014799344 Magnitude of analytic gradient = 0.0014813745 Magnitude of difference = 0.0000417907 Angle between gradients (degrees)= 1.6162 Pt 88 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.865722 -1.399230 -0.613467 2 16 0 1.180613 -0.022392 -1.542681 3 7 0 -0.483049 -0.009311 -1.230604 4 6 0 -0.996626 -0.777696 -0.345226 5 6 0 -2.427643 -0.786598 -0.071250 6 13 0 1.229995 2.515813 0.444733 7 8 0 1.741195 1.219467 -0.851907 8 6 0 1.768538 -2.654137 -1.207874 9 6 0 2.300050 -3.753079 -0.549172 10 6 0 2.932051 -3.583812 0.678644 11 6 0 3.029022 -2.322463 1.254028 12 6 0 2.490751 -1.214563 0.610967 13 6 0 -2.912346 -1.662947 0.901483 14 6 0 -4.272286 -1.723727 1.166911 15 6 0 -5.147387 -0.903627 0.465493 16 6 0 -4.666563 -0.015965 -0.495232 17 6 0 -3.311142 0.045173 -0.766347 18 6 0 2.914605 3.222788 1.112777 19 8 0 0.097254 3.571453 -0.303164 20 6 0 -0.217712 0.603397 2.351342 21 7 0 0.340164 1.358178 1.651748 22 6 0 -1.223933 3.373399 -0.698998 23 1 0 -0.393002 -1.479021 0.237568 24 1 0 1.286199 -2.771811 -2.173047 25 1 0 2.230225 -4.736408 -0.998197 26 1 0 3.356184 -4.441750 1.187072 27 1 0 3.521553 -2.195834 2.210296 28 1 0 2.554124 -0.228684 1.052284 29 1 0 -2.218383 -2.282754 1.458666 30 1 0 -4.647651 -2.403440 1.922243 31 1 0 -6.210949 -0.950182 0.670643 32 1 0 -5.354053 0.627150 -1.031550 33 1 0 -2.918068 0.729736 -1.508273 34 1 0 2.753014 3.947408 1.917564 35 1 0 3.476261 3.735678 0.325450 36 1 0 3.563016 2.435507 1.513289 37 1 0 -1.783089 2.736478 0.004079 38 1 0 -1.282940 2.897783 -1.689629 39 1 0 -1.743734 4.336681 -0.761467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796801 0.000000 3 N 2.798116 1.692730 0.000000 4 C 2.941308 2.597066 1.279872 0.000000 5 C 4.370617 3.970973 2.393684 1.457035 0.000000 6 Al 4.105057 3.224088 3.481023 4.053281 4.954843 7 O 2.632477 1.527625 2.569157 3.426522 4.691794 8 C 1.391961 2.717321 3.473509 3.451279 4.731548 9 C 2.394448 4.019730 4.714424 4.445512 5.601741 10 C 2.753000 4.548135 5.299546 4.935291 6.092049 11 C 2.386036 4.065529 4.884538 4.598887 5.821550 12 C 1.387084 2.788536 3.699662 3.642383 4.983891 13 C 5.019418 5.041594 3.630674 2.451109 1.396115 14 C 6.399233 6.322226 4.800586 3.729810 2.411216 15 C 7.112909 6.697233 5.043074 4.231068 2.774671 16 C 6.678184 5.940257 4.247659 3.751156 2.405493 17 C 5.376764 4.558851 2.866464 2.492277 1.398418 18 C 5.044118 4.537552 5.242322 5.781641 6.783561 19 O 5.285021 3.952947 3.744164 4.484801 5.041973 20 C 4.140206 4.184537 3.643645 3.128195 3.561577 21 N 3.880956 3.580043 3.294792 3.215100 3.902504 22 C 5.686059 4.245591 3.503461 4.172339 4.375906 23 H 2.415049 2.786991 2.079347 1.093557 2.171309 24 H 2.156876 2.822732 3.413187 3.539593 4.706511 25 H 3.378999 4.860050 5.455393 5.148819 6.177051 26 H 3.836710 5.631641 6.342821 5.892383 6.956735 27 H 3.368975 4.928355 5.714674 5.381054 6.525666 28 H 2.149140 2.943286 3.805801 3.855162 5.137275 29 H 4.664146 5.066606 3.925825 2.648002 2.150097 30 H 7.061323 7.186359 5.745974 4.595045 3.393617 31 H 8.190433 7.771408 6.108095 5.315158 3.858830 32 H 7.510403 6.586730 4.916440 4.629450 3.388914 33 H 5.312044 4.167261 2.559806 2.704989 2.145884 34 H 5.981634 5.495913 6.003223 6.442564 7.294203 35 H 5.462846 4.783619 5.667661 6.389607 7.447444 36 H 4.702033 4.588689 5.465960 5.879549 6.984320 37 H 5.549708 4.334439 3.279314 3.618005 3.582343 38 H 5.434750 3.823364 3.049872 3.924098 4.183796 39 H 6.778698 5.306941 4.549402 5.185391 5.214606 6 7 8 9 10 6 Al 0.000000 7 O 1.903447 0.000000 8 C 5.454312 3.890022 0.000000 9 C 6.436760 5.013002 1.387107 0.000000 10 C 6.336966 5.179982 2.403540 1.391261 0.000000 11 C 5.224976 4.317261 2.785640 2.414455 1.389774 12 C 3.941172 2.937063 2.429434 2.797563 2.410948 13 C 5.901665 5.747881 5.229008 5.800184 6.156002 14 C 6.983577 6.992852 6.557197 7.089345 7.456594 15 C 7.236298 7.327731 7.327651 8.038237 8.515054 16 C 6.485587 6.535508 6.991304 7.905860 8.476228 17 C 5.309681 5.187716 5.769261 6.779334 7.364441 18 C 1.945252 3.041409 6.421615 7.197393 6.820453 19 O 1.719543 2.921557 6.509198 7.652555 7.758726 20 C 3.064042 3.804953 5.217733 5.807839 5.500150 21 N 1.894414 2.872354 5.129947 5.900013 5.664634 22 C 2.839954 3.668076 6.748706 7.951578 8.220273 23 H 4.316913 3.608822 2.853499 3.611486 3.959882 24 H 5.900415 4.228799 1.085383 2.151221 3.391211 25 H 7.461716 5.977708 2.143121 1.083251 2.152401 26 H 7.312963 6.230169 3.384072 2.145747 1.083718 27 H 5.528840 4.920472 3.868719 3.395842 2.149407 28 H 3.107201 2.526646 3.407093 3.879507 3.396957 29 H 5.995467 5.769104 4.810811 5.158441 5.369186 30 H 7.805691 7.851033 7.143386 7.496664 7.771210 31 H 8.211688 8.382251 8.372843 9.043301 9.514753 32 H 7.006865 7.122194 7.844058 8.832010 9.450740 33 H 4.920440 4.730685 5.788360 6.945809 7.590335 34 H 2.557007 4.016891 7.370072 8.098609 7.634543 35 H 2.558908 3.275354 6.789487 7.630853 7.348186 36 H 2.567342 3.223653 6.043952 6.644353 6.109579 37 H 3.053121 3.931235 6.568228 7.687162 7.914142 38 H 3.319073 3.558639 6.353536 7.640185 8.086157 39 H 3.689653 4.676529 7.836253 9.046628 9.309731 11 12 13 14 15 11 C 0.000000 12 C 1.389499 0.000000 13 C 5.988248 5.429448 0.000000 14 C 7.326335 6.804924 1.386933 0.000000 15 C 8.335980 7.645848 2.400429 1.389371 0.000000 16 C 8.222036 7.340807 2.782200 2.415497 1.393603 17 C 7.062953 6.094743 2.420407 2.791109 2.406127 18 C 5.548230 4.485704 7.607129 8.724812 9.079757 19 O 6.764493 5.428665 6.156932 7.020892 6.937106 20 C 4.506222 3.697250 3.807815 4.822650 5.489011 21 N 4.575507 3.511017 4.502101 5.568474 6.052783 22 C 7.371892 6.046840 5.547707 6.225333 5.919669 23 H 3.668083 2.919828 2.611840 3.996549 4.794498 24 H 3.870942 3.409795 5.320724 6.568908 7.200211 25 H 3.396722 3.880808 6.284981 7.486427 8.441668 26 H 2.145435 3.390517 6.862782 8.098247 9.238490 27 H 1.083083 2.140864 6.587261 7.877529 8.936702 28 H 2.156418 1.082004 5.653507 6.989146 7.753266 29 H 5.251544 4.902608 1.084527 2.148523 3.386362 30 H 7.706126 7.354567 2.145126 1.083252 2.149720 31 H 9.359517 8.705920 3.382618 2.145476 1.084167 32 H 9.176058 8.223790 3.865630 3.395597 2.151077 33 H 7.232849 6.125912 3.395863 3.874274 3.396100 34 H 6.310923 5.331221 8.037712 9.059807 9.383890 35 H 6.145190 5.055456 8.383989 9.515942 9.793369 36 H 4.794857 3.909853 7.687779 8.877566 9.387163 37 H 7.093072 5.851901 4.629848 5.238483 4.978129 38 H 7.383028 6.036959 5.492639 6.201158 5.833457 39 H 8.437157 7.115528 6.334555 6.844031 6.367976 16 17 18 19 20 16 C 0.000000 17 C 1.383620 0.000000 18 C 8.399364 7.237974 0.000000 19 O 5.966608 4.926089 3.172369 0.000000 20 C 5.317788 4.427292 4.266927 3.994367 0.000000 21 N 5.618283 4.572002 3.224129 2.962984 1.170621 22 C 4.835391 3.929130 4.520255 1.393357 4.241458 23 H 4.576117 3.441883 5.814917 5.102943 2.972412 24 H 6.770903 5.572231 7.027344 6.719156 5.841565 25 H 8.372648 7.322842 8.262771 8.605416 6.762050 26 H 9.315695 8.270524 7.677607 8.777975 6.291404 27 H 8.894770 7.782560 5.561870 7.162744 4.673081 28 H 7.387717 6.146850 3.470773 4.723822 3.172221 29 H 3.866475 3.400596 7.535131 6.537428 3.623454 30 H 3.397732 3.874336 9.460306 7.947698 5.371178 31 H 2.148757 3.385934 10.044147 7.822206 6.415391 32 H 1.083456 2.140681 8.927831 6.238286 6.150327 33 H 2.153963 1.083323 6.863329 4.315067 4.712166 34 H 8.751002 7.694466 1.094928 3.482246 4.493973 35 H 9.002995 7.802608 1.094714 3.440904 5.249844 36 H 8.818721 7.626565 1.095745 4.074480 4.284025 37 H 4.017421 3.189298 4.851189 2.080210 3.536960 38 H 4.622273 3.619867 5.057518 2.069070 4.767428 39 H 5.249699 4.568789 5.143313 2.045691 5.094677 21 22 23 24 25 21 N 0.000000 22 C 3.468936 0.000000 23 H 3.253788 5.011346 0.000000 24 H 5.707963 6.799794 3.209686 0.000000 25 H 6.909306 8.819846 4.361078 2.476105 0.000000 26 H 6.553736 9.252636 4.871931 4.285316 2.475885 27 H 4.802521 7.874007 4.441758 4.954013 4.291441 28 H 2.789105 5.505970 3.303431 4.298592 4.962757 29 H 4.454193 6.134860 2.338607 5.070563 5.643288 30 H 6.253098 7.208649 4.668482 7.219257 7.827955 31 H 7.014854 6.740890 5.857963 8.222660 9.400742 32 H 6.337081 4.970952 5.537025 7.546450 9.289248 33 H 4.582220 3.242526 3.781868 5.511680 7.526209 34 H 3.549171 4.794996 6.493531 8.002034 9.175164 35 H 4.152912 4.824165 6.493998 7.306591 8.664922 36 H 3.400968 5.356187 5.709736 6.774152 7.714937 37 H 3.020385 1.101200 4.444918 6.670956 8.541385 38 H 4.021150 1.100474 4.864411 6.243274 8.432157 39 H 4.363223 1.096361 6.053506 7.855171 9.908043 26 27 28 29 30 26 H 0.000000 27 H 2.473554 0.000000 28 H 4.290849 2.479231 0.000000 29 H 5.984214 5.789591 5.211638 0.000000 30 H 8.291957 8.176916 7.573107 2.476048 0.000000 31 H 10.197440 9.931957 8.802994 4.282209 2.474341 32 H 10.319121 9.861804 8.222778 4.949863 4.290499 33 H 8.565943 7.990959 6.117181 4.285718 4.957488 34 H 8.442476 6.198046 4.269428 7.983752 9.752084 35 H 8.223572 6.223948 4.134585 8.362696 10.307108 36 H 6.888096 4.683680 2.885881 7.462543 9.539272 37 H 8.907219 7.571943 5.357456 5.243853 6.189008 38 H 9.146891 8.014830 5.658263 6.133904 7.243608 39 H 10.337640 8.901032 6.527161 6.997943 7.814363 31 32 33 34 35 31 H 0.000000 32 H 2.473805 0.000000 33 H 4.291022 2.484313 0.000000 34 H 10.290474 9.243697 7.365524 0.000000 35 H 10.766545 9.459326 7.299704 1.761460 0.000000 36 H 10.378022 9.447777 7.351459 1.762210 1.763216 37 H 5.800148 4.274760 2.757245 5.069912 5.363063 38 H 6.683037 4.707738 2.721573 5.513845 5.235706 39 H 7.068088 5.183432 3.866113 5.248760 5.365719 36 37 38 39 36 H 0.000000 37 H 5.563195 0.000000 38 H 5.827150 1.773363 0.000000 39 H 6.078698 1.774334 1.773201 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2799169 0.2147118 0.1476334 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2042.3791329444 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2042.3481721498 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46699537 A.U. after 5 cycles Convg = 0.4480D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13013447D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035952 0.000025428 -0.000045316 2 16 0.000236478 -0.000025998 -0.000361083 3 7 0.000075139 0.000000024 -0.000262412 4 6 0.000062900 0.000092428 -0.000143926 5 6 0.000074237 0.000131637 -0.000102432 6 13 -0.000261120 -0.000301209 -0.000018109 7 8 -0.000003392 0.000030013 -0.000156596 8 6 0.000247882 0.000030254 -0.000092938 9 6 0.000171980 0.000051130 0.000004959 10 6 -0.000128872 0.000061367 0.000160518 11 6 -0.000336283 0.000056961 0.000208904 12 6 -0.000241148 0.000036516 0.000099031 13 6 0.000117122 0.000216980 -0.000004386 14 6 0.000130605 0.000250056 0.000071210 15 6 0.000103905 0.000204298 0.000051404 16 6 0.000061410 0.000121054 -0.000047586 17 6 0.000047272 0.000082715 -0.000128670 18 6 -0.000127346 0.000013301 -0.000140237 19 8 -0.000412759 -0.000321831 0.000188954 20 6 0.000385505 -0.000210427 0.000353610 21 7 0.000185432 -0.000296950 0.000082697 22 6 -0.000325198 -0.000289192 0.000228522 23 1 0.000005490 0.000012514 -0.000006273 24 1 0.000038988 0.000001360 -0.000017087 25 1 0.000028689 0.000004372 -0.000003180 26 1 -0.000016806 0.000006415 0.000020476 27 1 -0.000047462 0.000006112 0.000027753 28 1 -0.000032754 0.000002384 0.000012296 29 1 0.000012071 0.000021692 0.000001025 30 1 0.000013855 0.000026554 0.000012088 31 1 0.000009580 0.000019735 0.000009448 32 1 0.000003222 0.000007199 -0.000005254 33 1 0.000001288 0.000001173 -0.000017618 34 1 -0.000008712 -0.000003069 -0.000007405 35 1 -0.000021961 0.000008159 -0.000015486 36 1 -0.000000828 0.000004388 -0.000021192 37 1 -0.000023732 -0.000020683 0.000026720 38 1 -0.000031726 -0.000032153 0.000022407 39 1 -0.000028904 -0.000024705 0.000015164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412759 RMS 0.000136964 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000010 Magnitude of corrector gradient = 0.0014793249 Magnitude of analytic gradient = 0.0014814930 Magnitude of difference = 0.0000227455 Angle between gradients (degrees)= 0.8763 Pt 88 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.865703 -1.399232 -0.613462 2 16 0 1.180609 -0.022395 -1.542692 3 7 0 -0.483058 -0.009288 -1.230623 4 6 0 -0.996635 -0.777664 -0.345238 5 6 0 -2.427651 -0.786586 -0.071265 6 13 0 1.229987 2.515787 0.444737 7 8 0 1.741197 1.219463 -0.851920 8 6 0 1.768538 -2.654141 -1.207871 9 6 0 2.300068 -3.753075 -0.549169 10 6 0 2.932066 -3.583797 0.678647 11 6 0 3.029013 -2.322448 1.254038 12 6 0 2.490723 -1.214556 0.610977 13 6 0 -2.912335 -1.662972 0.901446 14 6 0 -4.272271 -1.723781 1.166885 15 6 0 -5.147390 -0.903669 0.465503 16 6 0 -4.666587 -0.015976 -0.495204 17 6 0 -3.311171 0.045187 -0.766334 18 6 0 2.914619 3.222729 1.112762 19 8 0 0.097277 3.571457 -0.303158 20 6 0 -0.217686 0.603467 2.351510 21 7 0 0.340156 1.358159 1.651762 22 6 0 -1.223891 3.373475 -0.699084 23 1 0 -0.393008 -1.478982 0.237563 24 1 0 1.286206 -2.771823 -2.173047 25 1 0 2.230261 -4.736405 -0.998195 26 1 0 3.356214 -4.441728 1.187073 27 1 0 3.521536 -2.195811 2.210308 28 1 0 2.554078 -0.228677 1.052297 29 1 0 -2.218357 -2.282788 1.458602 30 1 0 -4.647618 -2.403522 1.922200 31 1 0 -6.210949 -0.950240 0.670665 32 1 0 -5.354093 0.627146 -1.031496 33 1 0 -2.918115 0.729774 -1.508249 34 1 0 2.753064 3.947360 1.917546 35 1 0 3.476270 3.735598 0.325417 36 1 0 3.563021 2.435437 1.513266 37 1 0 -1.783099 2.736479 0.003887 38 1 0 -1.282856 2.897973 -1.689775 39 1 0 -1.743673 4.336775 -0.761467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796803 0.000000 3 N 2.798126 1.692734 0.000000 4 C 2.941304 2.597060 1.279872 0.000000 5 C 4.370607 3.970974 2.393689 1.457034 0.000000 6 Al 4.105033 3.224078 3.481000 4.053237 4.954820 7 O 2.632476 1.527623 2.569154 3.426510 4.691796 8 C 1.391962 2.717325 3.473536 3.451302 4.731558 9 C 2.394448 4.019733 4.714458 4.445550 5.601766 10 C 2.752998 4.548135 5.299576 4.935323 6.092071 11 C 2.386037 4.065530 4.884557 4.598900 5.821553 12 C 1.387086 2.788536 3.699667 3.642374 4.983875 13 C 5.019377 5.041576 3.630672 2.451100 1.396114 14 C 6.399195 6.322217 4.800591 3.729804 2.411218 15 C 7.112891 6.697243 5.043090 4.231069 2.774672 16 C 6.678188 5.940285 4.247682 3.751161 2.405494 17 C 5.376778 4.558880 2.866488 2.492284 1.398419 18 C 5.044066 4.537516 5.242289 5.781593 6.783537 19 O 5.285014 3.952951 3.744157 4.484782 5.041982 20 C 4.140335 4.184703 3.643840 3.128376 3.561746 21 N 3.880946 3.580059 3.294804 3.215083 3.902500 22 C 5.686094 4.245613 3.503492 4.172387 4.375992 23 H 2.415031 2.786974 2.079346 1.093558 2.171304 24 H 2.156879 2.822738 3.413218 3.539622 4.706527 25 H 3.379000 4.860055 5.455434 5.148868 6.177088 26 H 3.836709 5.631641 6.342854 5.892422 6.956765 27 H 3.368976 4.928355 5.714689 5.381062 6.525666 28 H 2.149143 2.943287 3.805792 3.855134 5.137245 29 H 4.664082 5.066568 3.925812 2.647987 2.150096 30 H 7.061269 7.186339 5.745974 4.595036 3.393617 31 H 8.190414 7.771421 6.108111 5.315158 3.858832 32 H 7.510420 6.586771 4.916470 4.629458 3.388915 33 H 5.312082 4.167311 2.559841 2.705004 2.145886 34 H 5.981594 5.495891 6.003209 6.442538 7.294205 35 H 5.462774 4.783555 5.667601 6.389538 7.447402 36 H 4.701973 4.588649 5.465927 5.879500 6.984291 37 H 5.549683 4.334381 3.279231 3.617958 3.582330 38 H 5.434873 3.823460 3.050027 3.924285 4.184030 39 H 6.778737 5.306986 4.549453 5.185441 5.214694 6 7 8 9 10 6 Al 0.000000 7 O 1.903448 0.000000 8 C 5.454293 3.890020 0.000000 9 C 6.436735 5.012996 1.387108 0.000000 10 C 6.336932 5.179972 2.403541 1.391262 0.000000 11 C 5.224938 4.317251 2.785644 2.414458 1.389775 12 C 3.941135 2.937057 2.429437 2.797565 2.410947 13 C 5.901647 5.747876 5.228977 5.800168 6.155991 14 C 6.983572 6.992858 6.557165 7.089324 7.456575 15 C 7.236301 7.327750 7.327646 8.038240 8.515053 16 C 6.485592 6.535538 6.991327 7.905891 8.476250 17 C 5.309677 5.187742 5.769296 6.779378 7.364476 18 C 1.945253 3.041377 6.421561 7.197328 6.820378 19 O 1.719541 2.921556 6.509201 7.652554 7.758713 20 C 3.064067 3.805080 5.217882 5.807967 5.500235 21 N 1.894416 2.872382 5.129944 5.900005 5.664616 22 C 2.839978 3.668089 6.748753 7.951634 8.220326 23 H 4.316852 3.608795 2.853517 3.611524 3.959914 24 H 5.900404 4.228800 1.085384 2.151221 3.391212 25 H 7.461695 5.977704 2.143123 1.083252 2.152402 26 H 7.312929 6.230157 3.384072 2.145746 1.083718 27 H 5.528797 4.920462 3.868723 3.395846 2.149411 28 H 3.107158 2.526644 3.407097 3.879510 3.396957 29 H 5.995441 5.769085 4.810750 5.158396 5.369154 30 H 7.805686 7.851033 7.143333 7.496619 7.771170 31 H 8.211694 8.382273 8.372836 9.043301 9.514747 32 H 7.006878 7.122235 7.844095 8.832053 9.450770 33 H 4.920441 4.730724 5.788421 6.945876 7.590390 34 H 2.557016 4.016870 7.370031 8.098555 7.634477 35 H 2.558899 3.275292 6.789410 7.630765 7.348093 36 H 2.567344 3.223622 6.043886 6.644273 6.109490 37 H 3.053152 3.931209 6.568202 7.687160 7.914162 38 H 3.319125 3.558693 6.353677 7.640338 8.086306 39 H 3.689659 4.676552 7.836314 9.046689 9.309776 11 12 13 14 15 11 C 0.000000 12 C 1.389499 0.000000 13 C 5.988225 5.429408 0.000000 14 C 7.326305 6.804883 1.386933 0.000000 15 C 8.335963 7.645821 2.400429 1.389371 0.000000 16 C 8.222039 7.340798 2.782199 2.415496 1.393603 17 C 7.062969 6.094744 2.420407 2.791111 2.406129 18 C 5.548156 4.485641 7.607110 8.724808 9.079763 19 O 6.764470 5.428641 6.156954 7.020935 6.937156 20 C 4.506270 3.697315 3.807961 4.822767 5.489122 21 N 4.575478 3.510987 4.502099 5.568477 6.052787 22 C 7.371935 6.046871 5.547823 6.225471 5.919803 23 H 3.668089 2.919805 2.611819 3.996530 4.794485 24 H 3.870946 3.409799 5.320696 6.568882 7.200216 25 H 3.396726 3.880811 6.284976 7.486414 8.441683 26 H 2.145436 3.390517 6.862782 8.098237 9.238496 27 H 1.083083 2.140864 6.587240 7.877498 8.936680 28 H 2.156418 1.082005 5.653462 6.989100 7.753229 29 H 5.251505 4.902552 1.084527 2.148523 3.386362 30 H 7.706080 7.354512 2.145125 1.083252 2.149720 31 H 9.359496 8.705889 3.382618 2.145477 1.084167 32 H 9.176068 8.223790 3.865629 3.395596 2.151076 33 H 7.232884 6.125933 3.395864 3.874275 3.396101 34 H 6.310855 5.331166 8.037725 9.059838 9.383927 35 H 6.145103 5.055380 8.383951 9.515922 9.793362 36 H 4.794771 3.909782 7.687750 8.877549 9.387156 37 H 7.093097 5.851904 4.629898 5.238556 4.978175 38 H 7.383159 6.037073 5.492890 6.201429 5.833724 39 H 8.437182 7.115545 6.334668 6.844172 6.368124 16 17 18 19 20 16 C 0.000000 17 C 1.383621 0.000000 18 C 8.399372 7.237971 0.000000 19 O 5.966654 4.926117 3.172358 0.000000 20 C 5.317915 4.427446 4.266891 3.994425 0.000000 21 N 5.618290 4.572009 3.224128 2.963004 1.170638 22 C 4.835504 3.929219 4.520263 1.393355 4.241641 23 H 4.576114 3.441886 5.814847 5.102910 2.972558 24 H 6.770938 5.572276 7.027298 6.719169 5.841737 25 H 8.372692 7.322899 8.262705 8.605421 6.762189 26 H 9.315723 8.270565 7.677528 8.777961 6.291476 27 H 8.894765 7.782568 5.561792 7.162712 4.673080 28 H 7.387694 6.146834 3.470713 4.723786 3.172238 29 H 3.866475 3.400596 7.535102 6.537441 3.623595 30 H 3.397732 3.874337 9.460302 7.947743 5.371274 31 H 2.148756 3.385935 10.044158 7.822263 6.415485 32 H 1.083457 2.140681 8.927849 6.238339 6.150444 33 H 2.153964 1.083323 6.863330 4.315089 4.712325 34 H 8.751035 7.694486 1.094929 3.482246 4.493918 35 H 9.002991 7.802589 1.094714 3.440879 5.249819 36 H 8.818720 7.626557 1.095745 4.074472 4.283982 37 H 4.017413 3.189247 4.851246 2.080211 3.537172 38 H 4.622525 3.620109 5.057517 2.069070 4.767738 39 H 5.249835 4.568894 5.143298 2.045692 5.094786 21 22 23 24 25 21 N 0.000000 22 C 3.469038 0.000000 23 H 3.253744 5.011388 0.000000 24 H 5.707970 6.799842 3.209710 0.000000 25 H 6.909304 8.819909 4.361129 2.476106 0.000000 26 H 6.553719 9.252695 4.871971 4.285315 2.475884 27 H 4.802484 7.874046 4.441759 4.954018 4.291445 28 H 2.789061 5.505987 3.303388 4.298597 4.962760 29 H 4.454188 6.134972 2.338576 5.070502 5.643252 30 H 6.253100 7.208795 4.668456 7.219208 7.827916 31 H 7.014858 6.741029 5.857950 8.222664 9.400753 32 H 6.337091 4.971055 5.537025 7.546503 9.289307 33 H 4.582233 3.242576 3.781881 5.511756 7.526290 34 H 3.549187 4.795026 6.493481 8.002003 9.175111 35 H 4.152905 4.824133 6.493910 7.306519 8.664832 36 H 3.400966 5.356205 5.709663 6.774093 7.714856 37 H 3.020507 1.101202 4.444892 6.670912 8.541383 38 H 4.021326 1.100476 4.864586 6.243414 8.432319 39 H 4.363275 1.096362 6.053543 7.855246 9.908117 26 27 28 29 30 26 H 0.000000 27 H 2.473557 0.000000 28 H 4.290850 2.479230 0.000000 29 H 5.984196 5.789559 5.211583 0.000000 30 H 8.291925 8.176871 7.573051 2.476047 0.000000 31 H 10.197440 9.931929 8.802954 4.282209 2.474343 32 H 10.319156 9.861803 8.222761 4.949863 4.290498 33 H 8.566002 7.990983 6.117182 4.285719 4.957489 34 H 8.442405 6.197969 4.269372 7.983758 9.752118 35 H 8.223474 6.223863 4.134521 8.362646 10.307088 36 H 6.888002 4.683593 2.885820 7.462504 9.539252 37 H 8.907251 7.571983 5.357464 5.243919 6.189104 38 H 9.147046 8.014953 5.658354 6.134144 7.243882 39 H 10.337688 8.901043 6.527156 6.998046 7.814510 31 32 33 34 35 31 H 0.000000 32 H 2.473803 0.000000 33 H 4.291022 2.484314 0.000000 34 H 10.290516 9.243736 7.365541 0.000000 35 H 10.766545 9.459334 7.299689 1.761462 0.000000 36 H 10.378018 9.447785 7.351459 1.762211 1.763215 37 H 5.800203 4.274729 2.757115 5.070019 5.363076 38 H 6.683302 4.707967 2.721784 5.513858 5.235637 39 H 7.068245 5.183570 3.866194 5.248752 5.365682 36 37 38 39 36 H 0.000000 37 H 5.563258 0.000000 38 H 5.827172 1.773362 0.000000 39 H 6.078692 1.774336 1.773206 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2799149 0.2147106 0.1476333 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2042.3744728563 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2042.3435124207 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46699533 A.U. after 5 cycles Convg = 0.3461D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13011777D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035907 0.000025353 -0.000045591 2 16 0.000235806 -0.000026215 -0.000360505 3 7 0.000075418 -0.000000854 -0.000261491 4 6 0.000062684 0.000091280 -0.000145526 5 6 0.000074013 0.000131973 -0.000102055 6 13 -0.000260385 -0.000301031 -0.000017671 7 8 -0.000003826 0.000030354 -0.000156425 8 6 0.000248408 0.000031127 -0.000092560 9 6 0.000172118 0.000051010 0.000005164 10 6 -0.000129090 0.000061834 0.000161011 11 6 -0.000336925 0.000056004 0.000208268 12 6 -0.000241069 0.000036692 0.000098099 13 6 0.000116810 0.000217027 -0.000003548 14 6 0.000130776 0.000250478 0.000071201 15 6 0.000103952 0.000203996 0.000051336 16 6 0.000061935 0.000121227 -0.000047988 17 6 0.000047686 0.000082598 -0.000128155 18 6 -0.000127604 0.000013724 -0.000139783 19 8 -0.000413529 -0.000321400 0.000188594 20 6 0.000401812 -0.000188708 0.000330475 21 7 0.000169389 -0.000318242 0.000103831 22 6 -0.000325591 -0.000290538 0.000228704 23 1 0.000005410 0.000012861 -0.000006124 24 1 0.000039022 0.000001555 -0.000016787 25 1 0.000028712 0.000004949 -0.000002863 26 1 -0.000016719 0.000006314 0.000020611 27 1 -0.000047471 0.000005872 0.000027365 28 1 -0.000032769 0.000001907 0.000011975 29 1 0.000011701 0.000021760 0.000001019 30 1 0.000013636 0.000026369 0.000012274 31 1 0.000009613 0.000019617 0.000009415 32 1 0.000003354 0.000007143 -0.000005280 33 1 0.000001393 0.000001140 -0.000017603 34 1 -0.000008692 -0.000003176 -0.000007644 35 1 -0.000021929 0.000008235 -0.000015325 36 1 -0.000000843 0.000004256 -0.000021132 37 1 -0.000023225 -0.000019453 0.000026409 38 1 -0.000031352 -0.000031271 0.000023275 39 1 -0.000028533 -0.000025770 0.000015028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413529 RMS 0.000136960 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000017 Magnitude of corrector gradient = 0.0014821462 Magnitude of analytic gradient = 0.0014814470 Magnitude of difference = 0.0000270207 Angle between gradients (degrees)= 1.0445 Pt 88 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17229 NET REACTION COORDINATE UP TO THIS POINT = 8.09836 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.866366 -1.398769 -0.614290 2 16 0 1.182233 -0.022574 -1.545168 3 7 0 -0.481879 -0.009308 -1.234735 4 6 0 -0.995483 -0.775982 -0.347883 5 6 0 -2.426292 -0.784174 -0.073131 6 13 0 1.227868 2.513342 0.444595 7 8 0 1.741143 1.219877 -0.854062 8 6 0 1.773100 -2.653571 -1.209559 9 6 0 2.303229 -3.752132 -0.549062 10 6 0 2.929694 -3.582665 0.681588 11 6 0 3.022829 -2.321423 1.257848 12 6 0 2.486297 -1.213894 0.612770 13 6 0 -2.910195 -1.658992 0.901384 14 6 0 -4.269881 -1.719188 1.168193 15 6 0 -5.145485 -0.899923 0.466443 16 6 0 -4.665451 -0.013756 -0.496083 17 6 0 -3.310297 0.046696 -0.768688 18 6 0 2.912289 3.222992 1.110194 19 8 0 0.091593 3.567030 -0.300560 20 6 0 -0.210508 0.599774 2.357695 21 7 0 0.342964 1.353357 1.653232 22 6 0 -1.229866 3.368153 -0.694879 23 1 0 -0.391823 -1.476188 0.236224 24 1 0 1.294728 -2.771484 -2.176690 25 1 0 2.236534 -4.735354 -0.998813 26 1 0 3.352548 -4.440344 1.191526 27 1 0 3.511168 -2.194530 2.216245 28 1 0 2.546940 -0.228255 1.054900 29 1 0 -2.215781 -2.278047 1.458844 30 1 0 -4.644641 -2.397754 1.924857 31 1 0 -6.208856 -0.945946 0.672711 32 1 0 -5.353364 0.628703 -1.032645 33 1 0 -2.917810 0.730016 -1.512068 34 1 0 2.751188 3.946674 1.915912 35 1 0 3.471481 3.737408 0.322088 36 1 0 3.562836 2.436405 1.508633 37 1 0 -1.788180 2.732132 0.009672 38 1 0 -1.289729 2.891098 -1.684774 39 1 0 -1.749923 4.331244 -0.758155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796798 0.000000 3 N 2.798179 1.692871 0.000000 4 C 2.940921 2.596837 1.279876 0.000000 5 C 4.370068 3.970943 2.393843 1.456973 0.000000 6 Al 4.102868 3.223680 3.479532 4.048575 4.949196 7 O 2.632580 1.527643 2.568585 3.424732 4.689732 8 C 1.391967 2.717334 3.475297 3.454400 4.735083 9 C 2.394456 4.019759 4.715475 4.447409 5.603897 10 C 2.753066 4.548221 5.299057 4.933994 6.089971 11 C 2.386126 4.065636 4.882808 4.594952 5.816146 12 C 1.387145 2.788642 3.697887 3.638326 4.978821 13 C 5.018019 5.040977 3.630589 2.450815 1.396118 14 C 6.397925 6.321897 4.800699 3.729586 2.411214 15 C 7.112164 6.697487 5.043454 4.230958 2.774625 16 C 6.678089 5.941050 4.248283 3.751216 2.405466 17 C 5.376899 4.559665 2.867104 2.492436 1.398431 18 C 5.042665 4.536269 5.240880 5.778275 6.779240 19 O 5.282745 3.952695 3.740554 4.477245 5.032340 20 C 4.140082 4.190392 3.653789 3.135131 3.568463 21 N 3.877706 3.581525 3.298117 3.214030 3.901045 22 C 5.684777 4.247145 3.501167 4.165236 4.365756 23 H 2.414287 2.786396 2.079319 1.093561 2.171094 24 H 2.156898 2.822761 3.416610 3.545649 4.713847 25 H 3.379006 4.860077 5.457191 5.152307 6.181477 26 H 3.836781 5.631736 6.342211 5.890900 6.954274 27 H 3.369056 4.928444 5.712169 5.375587 6.517958 28 H 2.149297 2.943651 3.803170 3.849229 5.129770 29 H 4.662074 5.065347 3.925424 2.647563 2.150097 30 H 7.059635 7.185751 5.745980 4.594763 3.393621 31 H 8.189665 7.771731 6.108511 5.315050 3.858787 32 H 7.510670 6.587934 4.917242 4.629597 3.388899 33 H 5.312821 4.168673 2.560717 2.705309 2.145903 34 H 5.979849 5.495054 6.002423 6.439393 7.289960 35 H 5.462006 4.781711 5.664859 6.385399 7.442085 36 H 4.700358 4.586888 5.465098 5.877444 6.981673 37 H 5.550619 4.339273 3.281839 3.614288 3.574696 38 H 5.432295 3.823555 3.044259 3.914247 4.170946 39 H 6.777262 5.307792 4.547027 5.178924 5.205212 6 7 8 9 10 6 Al 0.000000 7 O 1.903422 0.000000 8 C 5.452568 3.889858 0.000000 9 C 6.434277 5.012967 1.387129 0.000000 10 C 6.333536 5.180278 2.403614 1.391286 0.000000 11 C 5.220940 4.317833 2.785721 2.414472 1.389778 12 C 3.937539 2.937702 2.429446 2.797502 2.410895 13 C 5.894115 5.744947 5.232449 5.802139 6.152490 14 C 6.975897 6.989995 6.560823 7.091376 7.452733 15 C 7.229832 7.325498 7.331513 8.040503 8.511869 16 C 6.480919 6.534099 6.995185 7.908272 8.474093 17 C 5.305783 5.186587 5.772931 6.781667 7.362951 18 C 1.945225 3.040124 6.419735 7.195584 6.819162 19 O 1.719486 2.921730 6.507658 7.650046 7.754842 20 C 3.064412 3.809049 5.219604 5.805790 5.492086 21 N 1.894577 2.873890 5.127996 5.895656 5.656817 22 C 2.840696 3.669785 6.748619 7.949998 8.216476 23 H 4.310820 3.606526 2.857168 3.613848 3.958291 24 H 5.899575 4.228427 1.085397 2.151259 3.391295 25 H 7.459519 5.977553 2.143129 1.083259 2.152420 26 H 7.309304 6.230502 3.384143 2.145776 1.083723 27 H 5.524153 4.921173 3.868815 3.395904 2.149466 28 H 3.103027 2.527949 3.407163 3.879407 3.396753 29 H 5.987054 5.765609 4.813789 5.160045 5.364892 30 H 7.797204 7.847794 7.146846 7.498501 7.766613 31 H 8.205094 8.379994 8.376786 9.045606 9.511333 32 H 7.003336 7.121334 7.848001 8.834534 9.448983 33 H 4.918884 4.730621 5.791788 6.948113 7.589772 34 H 2.557287 4.016014 7.368070 8.096195 7.631931 35 H 2.558740 3.273433 6.787861 7.630001 7.348894 36 H 2.567133 3.221930 6.041488 6.642191 6.108525 37 H 3.055089 3.935616 6.570772 7.687489 7.911161 38 H 3.318916 3.559389 6.352173 7.637518 8.081634 39 H 3.690340 4.677322 7.836013 9.045039 9.306000 11 12 13 14 15 11 C 0.000000 12 C 1.389464 0.000000 13 C 5.980522 5.422503 0.000000 14 C 7.318083 6.797776 1.386924 0.000000 15 C 8.328765 7.639639 2.400392 1.389362 0.000000 16 C 8.216523 7.336034 2.782201 2.415530 1.393622 17 C 7.058563 6.090814 2.420453 2.791174 2.406148 18 C 5.547482 4.484959 7.601229 8.718491 9.074170 19 O 6.759782 5.424575 6.145462 7.008837 6.925962 20 C 4.494165 3.688755 3.809354 4.824004 5.493626 21 N 4.565305 3.502458 4.496951 5.563645 6.050522 22 C 7.366805 6.042761 5.535679 6.212388 5.907386 23 H 3.663056 2.914474 2.611140 3.995867 4.793995 24 H 3.871039 3.409841 5.328560 6.577267 7.208691 25 H 3.396740 3.880756 6.289957 7.491769 8.446993 26 H 2.145447 3.390476 6.858721 8.093619 9.234548 27 H 1.083098 2.140826 6.576440 7.865691 8.926111 28 H 2.156156 1.081962 5.643660 6.978880 7.744083 29 H 5.242643 4.894670 1.084528 2.148518 3.386333 30 H 7.696805 7.346657 2.145127 1.083253 2.149724 31 H 9.351915 8.699487 3.382586 2.145466 1.084169 32 H 9.171162 8.219662 3.865630 3.395617 2.151088 33 H 7.230138 6.123569 3.395904 3.874338 3.396137 34 H 6.308397 5.329147 8.031439 9.052982 9.378054 35 H 6.147062 5.056726 8.377500 9.508892 9.786613 36 H 4.794937 3.909755 7.683824 8.873348 9.383608 37 H 7.088171 5.848590 4.619095 5.226400 4.967088 38 H 7.377503 6.032250 5.478817 6.186716 5.819487 39 H 8.432164 7.111508 6.323229 6.831452 6.355674 16 17 18 19 20 16 C 0.000000 17 C 1.383622 0.000000 18 C 8.395166 7.234614 0.000000 19 O 5.957326 4.917800 3.172525 0.000000 20 C 5.326067 4.437213 4.264903 3.995271 0.000000 21 N 5.618966 4.573771 3.223640 2.963248 1.170678 22 C 4.824943 3.919913 4.520709 1.393303 4.245141 23 H 4.575902 3.441877 5.810617 5.094691 2.973741 24 H 6.778881 5.579503 7.025229 6.718939 5.847373 25 H 8.377566 7.327229 8.260740 8.603365 6.761491 26 H 9.312949 8.268583 7.676403 8.773721 6.281569 27 H 8.886484 7.775944 5.561614 7.157050 4.656073 28 H 7.380389 6.140708 3.470971 4.719129 3.160131 29 H 3.866476 3.400631 7.528618 6.525672 3.620898 30 H 3.397769 3.874402 9.453235 7.934925 5.369735 31 H 2.148756 3.385943 10.038263 7.810881 6.419392 32 H 1.083456 2.140684 8.924299 6.230351 6.159888 33 H 2.153990 1.083322 6.861577 4.309629 4.724565 34 H 8.746957 7.691457 1.094921 3.482861 4.490941 35 H 8.997239 7.797671 1.094729 3.440983 5.248380 36 H 8.816285 7.624753 1.095757 4.074435 4.281617 37 H 4.009287 3.183434 4.852474 2.080107 3.542487 38 H 4.609410 3.607289 5.057564 2.069054 4.770371 39 H 5.239086 4.559850 5.143459 2.045629 5.099234 21 22 23 24 25 21 N 0.000000 22 C 3.470853 0.000000 23 H 3.248716 5.003690 0.000000 24 H 5.708631 6.801799 3.216270 0.000000 25 H 6.905893 8.819020 4.365287 2.476121 0.000000 26 H 6.545055 9.248225 4.870229 4.285393 2.475905 27 H 4.789781 7.867368 4.435069 4.954126 4.291512 28 H 2.777950 5.500921 3.296042 4.298747 4.962664 29 H 4.446578 6.122917 2.337648 5.077820 5.648145 30 H 6.246665 7.195095 4.667679 7.227618 7.833440 31 H 7.012458 6.728454 5.857436 8.231369 9.406285 32 H 6.339339 4.962047 5.536921 7.554286 9.294127 33 H 4.586974 3.236776 3.782125 5.517943 7.530003 34 H 3.548779 4.795801 6.489014 8.000269 9.172682 35 H 4.152501 4.824234 6.489536 7.303959 8.663577 36 H 3.400217 5.356642 5.706727 6.771117 7.712359 37 H 3.023919 1.101194 4.439718 6.676398 8.542758 38 H 4.021520 1.100480 4.854859 6.243895 8.430174 39 H 4.366093 1.096361 6.046445 7.856900 9.907217 26 27 28 29 30 26 H 0.000000 27 H 2.473639 0.000000 28 H 4.290614 2.478850 0.000000 29 H 5.979404 5.777419 5.200801 0.000000 30 H 8.286433 8.163542 7.561904 2.476057 0.000000 31 H 10.193156 9.920702 8.793470 4.282189 2.474346 32 H 10.316738 9.854231 8.216266 4.949863 4.290519 33 H 8.565012 7.986554 6.113190 4.285744 4.957555 34 H 8.439694 6.195334 4.267679 7.976643 9.744236 35 H 8.224700 6.227142 4.137423 8.356007 10.299540 36 H 6.887267 4.684970 2.887616 7.457945 9.534412 37 H 8.903273 7.564658 5.352537 5.233052 6.176005 38 H 9.141875 8.008132 5.652982 6.120454 7.228888 39 H 10.333306 8.894485 6.522210 6.986761 7.801113 31 32 33 34 35 31 H 0.000000 32 H 2.473788 0.000000 33 H 4.291048 2.484358 0.000000 34 H 10.284243 9.240491 7.364473 0.000000 35 H 10.759445 9.453954 7.295997 1.761502 0.000000 36 H 10.374248 9.445872 7.350861 1.762261 1.763192 37 H 5.788804 4.268650 2.756851 5.070969 5.363974 38 H 6.669216 4.696470 2.711226 5.514362 5.235729 39 H 7.055366 5.173871 3.860206 5.249621 5.364944 36 37 38 39 36 H 0.000000 37 H 5.564864 0.000000 38 H 5.826833 1.773378 0.000000 39 H 6.078992 1.774311 1.773252 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2801445 0.2147461 0.1478099 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2042.7165428410 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2042.6855517809 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46706524 A.U. after 9 cycles Convg = 0.7703D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12888938D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045477 0.000023771 -0.000031843 2 16 0.000230713 -0.000024371 -0.000330916 3 7 0.000075315 -0.000012214 -0.000237478 4 6 0.000062493 0.000078841 -0.000135601 5 6 0.000071771 0.000119334 -0.000092541 6 13 -0.000249120 -0.000266688 -0.000022292 7 8 -0.000002651 0.000032641 -0.000143198 8 6 0.000235767 0.000032605 -0.000083977 9 6 0.000163306 0.000049777 0.000018520 10 6 -0.000131768 0.000053764 0.000136856 11 6 -0.000316440 0.000044570 0.000189786 12 6 -0.000222803 0.000030358 0.000078734 13 6 0.000107825 0.000214936 0.000003959 14 6 0.000120954 0.000253817 0.000075028 15 6 0.000099842 0.000209281 0.000043980 16 6 0.000065248 0.000115594 -0.000052186 17 6 0.000050626 0.000073947 -0.000127084 18 6 -0.000123837 0.000029309 -0.000130300 19 8 -0.000395246 -0.000314211 0.000178156 20 6 0.000387010 -0.000180940 0.000263215 21 7 0.000151704 -0.000309105 0.000100529 22 6 -0.000320053 -0.000300456 0.000244472 23 1 0.000005235 0.000011463 -0.000008018 24 1 0.000041634 0.000003392 -0.000005369 25 1 0.000028068 0.000008253 0.000001594 26 1 -0.000018386 0.000006302 0.000016069 27 1 -0.000050205 0.000003072 0.000013099 28 1 -0.000031021 -0.000002075 0.000006669 29 1 0.000010855 0.000021798 0.000001914 30 1 0.000013480 0.000029009 0.000010741 31 1 0.000010346 0.000020687 0.000007870 32 1 0.000003713 0.000006711 -0.000006166 33 1 0.000000777 0.000000402 -0.000014726 34 1 -0.000009071 -0.000002337 -0.000007807 35 1 -0.000023974 0.000006848 -0.000009736 36 1 -0.000004769 0.000009625 -0.000021241 37 1 -0.000023372 -0.000020860 0.000029142 38 1 -0.000030643 -0.000030949 0.000026079 39 1 -0.000028800 -0.000025899 0.000014067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395246 RMS 0.000130119 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.866404 -1.398765 -0.614287 2 16 0 1.182246 -0.022571 -1.545138 3 7 0 -0.481853 -0.009347 -1.234678 4 6 0 -0.995469 -0.776053 -0.347867 5 6 0 -2.426281 -0.784201 -0.073114 6 13 0 1.227875 2.513391 0.444585 7 8 0 1.741148 1.219888 -0.854036 8 6 0 1.773086 -2.653562 -1.209537 9 6 0 2.303182 -3.752141 -0.549056 10 6 0 2.929674 -3.582702 0.681554 11 6 0 3.022869 -2.321463 1.257790 12 6 0 2.486373 -1.213912 0.612731 13 6 0 -2.910218 -1.658949 0.901440 14 6 0 -4.269908 -1.719082 1.168237 15 6 0 -5.145481 -0.899840 0.466424 16 6 0 -4.665412 -0.013740 -0.496138 17 6 0 -3.310252 0.046668 -0.768713 18 6 0 2.912245 3.223103 1.110227 19 8 0 0.091561 3.567012 -0.300577 20 6 0 -0.210546 0.599682 2.357432 21 7 0 0.342962 1.353394 1.653188 22 6 0 -1.229935 3.368007 -0.694715 23 1 0 -0.391821 -1.476309 0.236188 24 1 0 1.294691 -2.771457 -2.176640 25 1 0 2.236448 -4.735359 -0.998791 26 1 0 3.352496 -4.440397 1.191481 27 1 0 3.511232 -2.194589 2.216155 28 1 0 2.547058 -0.228275 1.054841 29 1 0 -2.215826 -2.277987 1.458943 30 1 0 -4.644694 -2.397584 1.924941 31 1 0 -6.208855 -0.945821 0.672677 32 1 0 -5.353298 0.628712 -1.032744 33 1 0 -2.917739 0.729967 -1.512095 34 1 0 2.751076 3.946787 1.915926 35 1 0 3.471456 3.737526 0.322152 36 1 0 3.562787 2.436546 1.508707 37 1 0 -1.788144 2.732046 0.009976 38 1 0 -1.289873 2.890828 -1.684541 39 1 0 -1.750050 4.331062 -0.758074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796793 0.000000 3 N 2.798156 1.692863 0.000000 4 C 2.940930 2.596851 1.279872 0.000000 5 C 4.370091 3.970944 2.393831 1.456975 0.000000 6 Al 4.102913 3.223691 3.479555 4.048664 4.949241 7 O 2.632587 1.527645 2.568588 3.424772 4.689742 8 C 1.391958 2.717321 3.475234 3.454332 4.735044 9 C 2.394454 4.019748 4.715401 4.447323 5.603838 10 C 2.753058 4.548208 5.298993 4.933937 6.089941 11 C 2.386096 4.065612 4.882761 4.594939 5.816159 12 C 1.387121 2.788627 3.697873 3.638365 4.978876 13 C 5.018091 5.041005 3.630584 2.450823 1.396114 14 C 6.397994 6.321909 4.800683 3.729588 2.411207 15 C 7.112201 6.697471 5.043427 4.230957 2.774622 16 C 6.678089 5.941008 4.248249 3.751211 2.405466 17 C 5.376885 4.559624 2.867072 2.492429 1.398430 18 C 5.042756 4.536326 5.240917 5.778365 6.779280 19 O 5.282748 3.952674 3.740548 4.477286 5.032328 20 C 4.139882 4.190121 3.653461 3.134867 3.568216 21 N 3.877718 3.581475 3.298053 3.214057 3.901043 22 C 5.684707 4.247099 3.501101 4.165154 4.365600 23 H 2.414312 2.786425 2.079310 1.093558 2.171107 24 H 2.156870 2.822732 3.416527 3.545544 4.713771 25 H 3.378999 4.860062 5.457105 5.152193 6.181388 26 H 3.836769 5.631719 6.342136 5.890825 6.954224 27 H 3.369005 4.928404 5.712115 5.375575 6.517975 28 H 2.149262 2.943623 3.803174 3.849305 5.129857 29 H 4.662179 5.065402 3.925428 2.647573 2.150091 30 H 7.059725 7.185775 5.745965 4.594764 3.393610 31 H 8.189703 7.771709 6.108481 5.315047 3.858782 32 H 7.510650 6.587871 4.917201 4.629589 3.388900 33 H 5.312775 4.168607 2.560681 2.705299 2.145904 34 H 5.979929 5.495088 6.002427 6.439454 7.289962 35 H 5.462105 4.781797 5.664930 6.385510 7.442147 36 H 4.700471 4.586960 5.465132 5.877530 6.981712 37 H 5.550588 4.339298 3.281889 3.614297 3.574650 38 H 5.432139 3.823440 3.044057 3.913999 4.170607 39 H 6.777191 5.307725 4.546935 5.178830 5.205034 6 7 8 9 10 6 Al 0.000000 7 O 1.903422 0.000000 8 C 5.452594 3.889861 0.000000 9 C 6.434322 5.012980 1.387124 0.000000 10 C 6.333611 5.180299 2.403585 1.391259 0.000000 11 C 5.221027 4.317845 2.785668 2.414432 1.389768 12 C 3.937624 2.937712 2.429410 2.797484 2.410895 13 C 5.894146 5.744964 5.232476 5.802149 6.152521 14 C 6.975896 6.989988 6.560857 7.091399 7.452780 15 C 7.229820 7.325472 7.331504 8.040486 8.511884 16 C 6.480909 6.534060 6.995130 7.908207 8.474065 17 C 5.305791 5.186557 5.772858 6.781581 7.362899 18 C 1.945217 3.040174 6.419826 7.195707 6.819313 19 O 1.719474 2.921720 6.507632 7.650034 7.754861 20 C 3.064363 3.808844 5.219354 5.805589 5.491983 21 N 1.894567 2.873834 5.127976 5.895662 5.656872 22 C 2.840634 3.669759 6.748516 7.949883 8.216375 23 H 4.310981 3.606609 2.857073 3.613733 3.958228 24 H 5.899568 4.228409 1.085380 2.151238 3.391247 25 H 7.459553 5.977562 2.143128 1.083251 2.152380 26 H 7.309380 6.230523 3.384111 2.145746 1.083719 27 H 5.524243 4.921171 3.868743 3.395842 2.149434 28 H 3.103126 2.527940 3.407119 3.879381 3.396751 29 H 5.987095 5.765644 4.813861 5.160099 5.364959 30 H 7.797192 7.847790 7.146913 7.498564 7.766696 31 H 8.205067 8.379959 8.376782 9.045598 9.511358 32 H 7.003310 7.121278 7.847925 8.834450 9.448939 33 H 4.918873 4.730571 5.791688 6.948004 7.589693 34 H 2.557266 4.016045 7.368147 8.096310 7.632089 35 H 2.558740 3.273512 6.787970 7.630137 7.349043 36 H 2.567114 3.221983 6.041612 6.642352 6.108711 37 H 3.055006 3.935612 6.570719 7.687402 7.911060 38 H 3.318839 3.559335 6.351976 7.637304 8.081433 39 H 3.690305 4.677293 7.835896 9.044918 9.305912 11 12 13 14 15 11 C 0.000000 12 C 1.389459 0.000000 13 C 5.980588 5.422602 0.000000 14 C 7.318161 6.797877 1.386923 0.000000 15 C 8.328819 7.639716 2.400393 1.389362 0.000000 16 C 8.216539 7.336077 2.782201 2.415525 1.393616 17 C 7.058554 6.090839 2.420448 2.791163 2.406140 18 C 5.547632 4.485083 7.601256 8.718479 9.074144 19 O 6.759824 5.424619 6.145421 7.008754 6.925870 20 C 4.494137 3.688696 3.809141 4.823823 5.493457 21 N 4.565394 3.502546 4.496945 5.563619 6.050494 22 C 7.366728 6.042710 5.535463 6.212125 5.907137 23 H 3.663068 2.914557 2.611176 3.995899 4.794018 24 H 3.870969 3.409787 5.328556 6.577269 7.208645 25 H 3.396691 3.880729 6.289939 7.491769 8.446948 26 H 2.145444 3.390476 6.858729 8.093648 9.234548 27 H 1.083079 2.140801 6.576504 7.865773 8.926176 28 H 2.156159 1.081954 5.643777 6.978996 7.744185 29 H 5.242735 4.894794 1.084527 2.148520 3.386335 30 H 7.696909 7.346774 2.145121 1.083250 2.149721 31 H 9.351977 8.699567 3.382586 2.145467 1.084167 32 H 9.171164 8.219690 3.865630 3.395613 2.151084 33 H 7.230098 6.123560 3.395899 3.874324 3.396122 34 H 6.308564 5.329278 8.031420 9.052918 9.377978 35 H 6.147195 5.056834 8.377547 9.508899 9.786603 36 H 4.795114 3.909895 7.683856 8.873346 9.383590 37 H 7.088077 5.848538 4.618939 5.226209 4.966957 38 H 7.377332 6.032113 5.478438 6.186293 5.819066 39 H 8.432114 7.111478 6.322991 6.831149 6.355367 16 17 18 19 20 16 C 0.000000 17 C 1.383620 0.000000 18 C 8.395143 7.234613 0.000000 19 O 5.957249 4.917755 3.172522 0.000000 20 C 5.325877 4.436979 4.264936 3.995163 0.000000 21 N 5.618937 4.573741 3.223636 2.963191 1.170647 22 C 4.824743 3.919756 4.520671 1.393306 4.244806 23 H 4.575913 3.441878 5.810789 5.094788 2.973596 24 H 6.778784 5.579390 7.025291 6.718879 5.847061 25 H 8.377470 7.327114 8.260857 8.603337 6.761262 26 H 9.312905 8.268514 7.676565 8.773742 6.281489 27 H 8.886514 7.775945 5.561766 7.157104 4.656129 28 H 7.380466 6.140768 3.471085 4.719198 3.160163 29 H 3.866475 3.400624 7.528659 6.525639 3.620692 30 H 3.397759 3.874387 9.453211 7.934826 5.369573 31 H 2.148749 3.385932 10.038219 7.810771 6.419244 32 H 1.083456 2.140683 8.924258 6.230263 6.159710 33 H 2.153980 1.083319 6.861560 4.309582 4.724310 34 H 8.746891 7.691418 1.094919 3.482834 4.491018 35 H 8.997233 7.797691 1.094719 3.441011 5.248387 36 H 8.816266 7.624751 1.095748 4.074417 4.281640 37 H 4.009259 3.183462 4.852354 2.080121 3.542081 38 H 4.609021 3.606927 5.057561 2.069044 4.769889 39 H 5.238821 4.559647 5.143453 2.045631 5.098985 21 22 23 24 25 21 N 0.000000 22 C 3.470636 0.000000 23 H 3.248848 5.003640 0.000000 24 H 5.708570 6.801681 3.216127 0.000000 25 H 6.905881 8.818889 4.365132 2.476114 0.000000 26 H 6.545112 9.248113 4.870146 4.285343 2.475856 27 H 4.789891 7.867293 4.435090 4.954036 4.291441 28 H 2.778081 5.500897 3.296179 4.298682 4.962630 29 H 4.446578 6.122702 2.337693 5.077864 5.648174 30 H 6.246631 7.194805 4.667714 7.227658 7.833486 31 H 7.012425 6.728188 5.857458 8.231328 9.406250 32 H 6.339303 4.961867 5.536926 7.554165 9.294011 33 H 4.586921 3.236672 3.782117 5.517804 7.529868 34 H 3.548764 4.795715 6.489168 8.000310 9.172790 35 H 4.152495 4.824276 6.489714 7.304049 8.663713 36 H 3.400201 5.356573 5.706896 6.771214 7.712518 37 H 3.023646 1.101196 4.439723 6.676355 8.542663 38 H 4.021229 1.100476 4.854645 6.243685 8.429941 39 H 4.365934 1.096361 6.046395 7.856752 9.907073 26 27 28 29 30 26 H 0.000000 27 H 2.473622 0.000000 28 H 4.290615 2.478845 0.000000 29 H 5.979445 5.777501 5.200931 0.000000 30 H 8.286501 8.163647 7.562028 2.476057 0.000000 31 H 10.193167 9.920778 8.793573 4.282192 2.474345 32 H 10.316680 9.854251 8.216329 4.949862 4.290511 33 H 8.564919 7.986523 6.113215 4.285737 4.957537 34 H 8.439869 6.195521 4.267813 7.976638 9.744154 35 H 8.224860 6.227264 4.137502 8.356068 10.299534 36 H 6.887467 4.685141 2.887727 7.457993 9.534401 37 H 8.903150 7.564545 5.352496 5.232863 6.175765 38 H 9.141660 8.007965 5.652880 6.120093 7.228450 39 H 10.333210 8.894450 6.522219 6.986533 7.800783 31 32 33 34 35 31 H 0.000000 32 H 2.473781 0.000000 33 H 4.291030 2.484346 0.000000 34 H 10.284145 9.240408 7.364423 0.000000 35 H 10.759416 9.453928 7.296005 1.761492 0.000000 36 H 10.374215 9.445835 7.350842 1.762252 1.763180 37 H 5.788659 4.268677 2.756993 5.070775 5.363938 38 H 6.668789 4.696108 2.710905 5.514316 5.235835 39 H 7.055033 5.173610 3.860043 5.249578 5.365006 36 37 38 39 36 H 0.000000 37 H 5.564708 0.000000 38 H 5.826793 1.773380 0.000000 39 H 6.078957 1.774318 1.773240 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2801486 0.2147484 0.1478099 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2042.7278974127 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2042.6969057390 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46706529 A.U. after 5 cycles Convg = 0.7383D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12892820D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039871 0.000024662 -0.000043315 2 16 0.000230969 -0.000023371 -0.000332777 3 7 0.000075552 -0.000006554 -0.000241891 4 6 0.000061963 0.000078598 -0.000134092 5 6 0.000072654 0.000121418 -0.000095071 6 13 -0.000246009 -0.000271353 -0.000020669 7 8 -0.000001955 0.000030281 -0.000143687 8 6 0.000234486 0.000029882 -0.000086000 9 6 0.000157791 0.000047116 0.000004838 10 6 -0.000125809 0.000053170 0.000149179 11 6 -0.000315044 0.000048681 0.000191524 12 6 -0.000219364 0.000031924 0.000089808 13 6 0.000108530 0.000213390 0.000004147 14 6 0.000120383 0.000253787 0.000074669 15 6 0.000099564 0.000207237 0.000046520 16 6 0.000064580 0.000117992 -0.000053328 17 6 0.000051695 0.000074534 -0.000126982 18 6 -0.000127484 0.000029510 -0.000129586 19 8 -0.000401241 -0.000310496 0.000176501 20 6 0.000356260 -0.000222356 0.000305580 21 7 0.000181787 -0.000269896 0.000063042 22 6 -0.000321374 -0.000297273 0.000242326 23 1 0.000005381 0.000010598 -0.000005697 24 1 0.000036356 0.000001546 -0.000015930 25 1 0.000026004 0.000003990 -0.000002927 26 1 -0.000016497 0.000005410 0.000018727 27 1 -0.000044141 0.000005085 0.000025377 28 1 -0.000029441 0.000002041 0.000011082 29 1 0.000010704 0.000021175 0.000002276 30 1 0.000012374 0.000027175 0.000012277 31 1 0.000009016 0.000020154 0.000008464 32 1 0.000003858 0.000006880 -0.000006167 33 1 0.000002122 0.000000283 -0.000017005 34 1 -0.000009489 -0.000001443 -0.000006568 35 1 -0.000021060 0.000009367 -0.000013902 36 1 -0.000000999 0.000005852 -0.000019161 37 1 -0.000021511 -0.000020249 0.000028650 38 1 -0.000031721 -0.000032992 0.000024148 39 1 -0.000028763 -0.000025754 0.000015619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401241 RMS 0.000130227 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000041 Magnitude of corrector gradient = 0.0014072102 Magnitude of analytic gradient = 0.0014086257 Magnitude of difference = 0.0000390001 Angle between gradients (degrees)= 1.5861 Pt 89 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.866432 -1.398764 -0.614288 2 16 0 1.182256 -0.022568 -1.545115 3 7 0 -0.481836 -0.009373 -1.234638 4 6 0 -0.995457 -0.776100 -0.347847 5 6 0 -2.426271 -0.784223 -0.073102 6 13 0 1.227884 2.513429 0.444574 7 8 0 1.741158 1.219894 -0.854015 8 6 0 1.773064 -2.653560 -1.209531 9 6 0 2.303141 -3.752155 -0.549062 10 6 0 2.929665 -3.582732 0.681531 11 6 0 3.022915 -2.321493 1.257756 12 6 0 2.486438 -1.213925 0.612711 13 6 0 -2.910238 -1.658921 0.901483 14 6 0 -4.269932 -1.719006 1.168272 15 6 0 -5.145481 -0.899778 0.466412 16 6 0 -4.665381 -0.013726 -0.496179 17 6 0 -3.310217 0.046644 -0.768736 18 6 0 2.912216 3.223191 1.110253 19 8 0 0.091535 3.567005 -0.300597 20 6 0 -0.210581 0.599607 2.357260 21 7 0 0.342953 1.353419 1.653137 22 6 0 -1.229990 3.367904 -0.694595 23 1 0 -0.391818 -1.476381 0.236189 24 1 0 1.294637 -2.771444 -2.176619 25 1 0 2.236360 -4.735372 -0.998792 26 1 0 3.352474 -4.440438 1.191451 27 1 0 3.511311 -2.194631 2.216106 28 1 0 2.547166 -0.228287 1.054812 29 1 0 -2.215867 -2.277954 1.459019 30 1 0 -4.644743 -2.397470 1.924998 31 1 0 -6.208859 -0.945733 0.672650 32 1 0 -5.353247 0.628718 -1.032820 33 1 0 -2.917679 0.729913 -1.512132 34 1 0 2.750992 3.946877 1.915941 35 1 0 3.471447 3.737626 0.322201 36 1 0 3.562766 2.436658 1.508770 37 1 0 -1.788102 2.731973 0.010198 38 1 0 -1.289993 2.890644 -1.684379 39 1 0 -1.750152 4.330932 -0.757987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796790 0.000000 3 N 2.798143 1.692859 0.000000 4 C 2.940937 2.596862 1.279873 0.000000 5 C 4.370108 3.970946 2.393823 1.456977 0.000000 6 Al 4.102948 3.223697 3.479572 4.048725 4.949277 7 O 2.632590 1.527646 2.568594 3.424801 4.689752 8 C 1.391957 2.717313 3.475188 3.454281 4.735009 9 C 2.394455 4.019742 4.715350 4.447262 5.603793 10 C 2.753058 4.548204 5.298956 4.933901 6.089924 11 C 2.386091 4.065608 4.882746 4.594944 5.816185 12 C 1.387119 2.788626 3.697877 3.638400 4.978925 13 C 5.018149 5.041031 3.630586 2.450833 1.396114 14 C 6.398050 6.321924 4.800676 3.729595 2.411206 15 C 7.112231 6.697462 5.043409 4.230959 2.774623 16 C 6.678088 5.940977 4.248222 3.751208 2.405468 17 C 5.376872 4.559591 2.867044 2.492423 1.398430 18 C 5.042834 4.536374 5.240951 5.778434 6.779317 19 O 5.282758 3.952661 3.740544 4.477315 5.032325 20 C 4.139755 4.189944 3.653241 3.134678 3.568043 21 N 3.877721 3.581422 3.297987 3.214052 3.901027 22 C 5.684664 4.247071 3.501054 4.165094 4.365490 23 H 2.414338 2.786454 2.079314 1.093559 2.171115 24 H 2.156868 2.822720 3.416464 3.545467 4.713703 25 H 3.379000 4.860054 5.457040 5.152106 6.181311 26 H 3.836769 5.631716 6.342096 5.890782 6.954200 27 H 3.369000 4.928402 5.712111 5.375597 6.518022 28 H 2.149259 2.943624 3.803203 3.849380 5.129945 29 H 4.662268 5.065454 3.925444 2.647590 2.150092 30 H 7.059800 7.185803 5.745963 4.594774 3.393609 31 H 8.189736 7.771698 6.108462 5.315050 3.858782 32 H 7.510634 6.587824 4.917167 4.629583 3.388901 33 H 5.312731 4.168547 2.560640 2.705286 2.145903 34 H 5.979999 5.495119 6.002436 6.439498 7.289969 35 H 5.462197 4.781874 5.664997 6.385603 7.442208 36 H 4.700574 4.587029 5.465177 5.877605 6.981759 37 H 5.550548 4.339299 3.281908 3.614285 3.574609 38 H 5.432047 3.823377 3.043925 3.913832 4.170370 39 H 6.777149 5.307687 4.546874 5.178760 5.204903 6 7 8 9 10 6 Al 0.000000 7 O 1.903422 0.000000 8 C 5.452619 3.889865 0.000000 9 C 6.434363 5.012992 1.387123 0.000000 10 C 6.333670 5.180314 2.403581 1.391257 0.000000 11 C 5.221098 4.317857 2.785660 2.414428 1.389768 12 C 3.937689 2.937720 2.429406 2.797485 2.410898 13 C 5.894176 5.744983 5.232494 5.802157 6.152551 14 C 6.975903 6.989992 6.560879 7.091419 7.452824 15 C 7.229816 7.325458 7.331494 8.040474 8.511904 16 C 6.480903 6.534035 6.995082 7.908157 8.474050 17 C 5.305800 5.186538 5.772794 6.781513 7.362864 18 C 1.945216 3.040218 6.419912 7.195815 6.819434 19 O 1.719474 2.921722 6.507621 7.650035 7.754888 20 C 3.064354 3.808718 5.219190 5.805458 5.491919 21 N 1.894558 2.873781 5.127959 5.895668 5.656914 22 C 2.840595 3.669753 6.748446 7.949807 8.216312 23 H 4.311083 3.606665 2.857021 3.613665 3.958193 24 H 5.899576 4.228409 1.085380 2.151236 3.391243 25 H 7.459587 5.977572 2.143127 1.083251 2.152379 26 H 7.309444 6.230540 3.384107 2.145744 1.083719 27 H 5.524327 4.921185 3.868734 3.395837 2.149431 28 H 3.103208 2.527943 3.407115 3.879382 3.396755 29 H 5.987142 5.765684 4.813918 5.160144 5.365019 30 H 7.797200 7.847800 7.146964 7.498615 7.766769 31 H 8.205057 8.379941 8.376775 9.045592 9.511386 32 H 7.003293 7.121239 7.847858 8.834384 9.448912 33 H 4.918874 4.730535 5.791591 6.947906 7.589631 34 H 2.557255 4.016075 7.368221 8.096413 7.632214 35 H 2.558752 3.273585 6.788076 7.630260 7.349169 36 H 2.567116 3.222037 6.041731 6.642495 6.108862 37 H 3.054933 3.935597 6.570662 7.687324 7.910973 38 H 3.318800 3.559324 6.351850 7.637168 8.081314 39 H 3.690280 4.677288 7.835819 9.044839 9.305856 11 12 13 14 15 11 C 0.000000 12 C 1.389459 0.000000 13 C 5.980655 5.422685 0.000000 14 C 7.318239 6.797962 1.386923 0.000000 15 C 8.328877 7.639783 2.400396 1.389362 0.000000 16 C 8.216567 7.336118 2.782203 2.415524 1.393615 17 C 7.058562 6.090865 2.420447 2.791160 2.406138 18 C 5.547750 4.485179 7.601287 8.718482 9.074133 19 O 6.759871 5.424664 6.145400 7.008701 6.925807 20 C 4.494133 3.688667 3.808987 4.823691 5.493333 21 N 4.565468 3.502609 4.496935 5.563596 6.050464 22 C 7.366689 6.042685 5.535310 6.211938 5.906955 23 H 3.663089 2.914620 2.611201 3.995925 4.794036 24 H 3.870961 3.409783 5.328545 6.577260 7.208597 25 H 3.396688 3.880730 6.289918 7.491760 8.446904 26 H 2.145445 3.390478 6.858752 8.093689 9.234565 27 H 1.083078 2.140800 6.576588 7.865871 8.926261 28 H 2.156162 1.081954 5.643888 6.979108 7.744284 29 H 5.242827 4.894902 1.084527 2.148521 3.386337 30 H 7.697010 7.346877 2.145121 1.083250 2.149720 31 H 9.352043 8.699638 3.382588 2.145467 1.084167 32 H 9.171182 8.219718 3.865632 3.395612 2.151084 33 H 7.230077 6.123556 3.395897 3.874320 3.396120 34 H 6.308693 5.329379 8.031414 9.052879 9.377925 35 H 6.147306 5.056926 8.377600 9.508924 9.786612 36 H 4.795252 3.910008 7.683901 8.873367 9.383597 37 H 7.088004 5.848489 4.618822 5.226072 4.966864 38 H 7.377242 6.032042 5.478176 6.185994 5.818761 39 H 8.432090 7.111466 6.322814 6.830923 6.355135 16 17 18 19 20 16 C 0.000000 17 C 1.383619 0.000000 18 C 8.395132 7.234620 0.000000 19 O 5.957193 4.917725 3.172530 0.000000 20 C 5.325743 4.436819 4.264983 3.995113 0.000000 21 N 5.618901 4.573705 3.223645 2.963149 1.170650 22 C 4.824593 3.919644 4.520652 1.393308 4.244583 23 H 4.575922 3.441879 5.810904 5.094852 2.973469 24 H 6.778695 5.579286 7.025364 6.718843 5.846857 25 H 8.377386 7.327013 8.260967 8.603326 6.761110 26 H 9.312888 8.268476 7.676694 8.773772 6.281443 27 H 8.886571 7.775979 5.561890 7.157172 4.656198 28 H 7.380545 6.140835 3.471172 4.719269 3.160213 29 H 3.866477 3.400625 7.528710 6.525634 3.620548 30 H 3.397758 3.874384 9.453214 7.934769 5.369461 31 H 2.148749 3.385931 10.038199 7.810697 6.419137 32 H 1.083456 2.140683 8.924233 6.230196 6.159587 33 H 2.153978 1.083319 6.861561 4.309557 4.724146 34 H 8.746845 7.691396 1.094919 3.482822 4.491090 35 H 8.997242 7.797722 1.094719 3.441045 5.248425 36 H 8.816270 7.624769 1.095748 4.074425 4.281687 37 H 4.009241 3.183483 4.852258 2.080122 3.541787 38 H 4.608734 3.606666 5.057580 2.069043 4.769573 39 H 5.238622 4.559500 5.143451 2.045630 5.098806 21 22 23 24 25 21 N 0.000000 22 C 3.470467 0.000000 23 H 3.248907 5.003597 0.000000 24 H 5.708523 6.801598 3.216048 0.000000 25 H 6.905874 8.818798 4.365034 2.476112 0.000000 26 H 6.545163 9.248046 4.870101 4.285339 2.475855 27 H 4.789999 7.867269 4.435130 4.954028 4.291437 28 H 2.778190 5.500902 3.296287 4.298678 4.962631 29 H 4.446584 6.122558 2.337731 5.077897 5.648191 30 H 6.246613 7.194605 4.667745 7.227679 7.833512 31 H 7.012395 6.727998 5.857478 8.231282 9.406211 32 H 6.339263 4.961732 5.536931 7.554055 9.293909 33 H 4.586873 3.236612 3.782107 5.517667 7.529740 34 H 3.548766 4.795657 6.489264 8.000366 9.172892 35 H 4.152507 4.824322 6.489845 7.304150 8.663842 36 H 3.400213 5.356543 5.707020 6.771325 7.712667 37 H 3.023417 1.101195 4.439698 6.676305 8.542575 38 H 4.021017 1.100477 4.854503 6.243545 8.429787 39 H 4.365797 1.096362 6.046349 7.856653 9.906973 26 27 28 29 30 26 H 0.000000 27 H 2.473620 0.000000 28 H 4.290619 2.478848 0.000000 29 H 5.979494 5.777603 5.201057 0.000000 30 H 8.286572 8.163768 7.562151 2.476057 0.000000 31 H 10.193194 9.920873 8.793676 4.282192 2.474343 32 H 10.316652 9.854299 8.216398 4.949864 4.290510 33 H 8.564853 7.986528 6.113254 4.285737 4.957533 34 H 8.440007 6.195668 4.267913 7.976652 9.744111 35 H 8.224992 6.227371 4.137570 8.356142 10.299558 36 H 6.887624 4.685276 2.887811 7.458059 9.534424 37 H 8.903053 7.564472 5.352467 5.232727 6.175600 38 H 9.141535 8.007891 5.652847 6.119852 7.228146 39 H 10.333152 8.894447 6.522243 6.986371 7.800542 31 32 33 34 35 31 H 0.000000 32 H 2.473782 0.000000 33 H 4.291029 2.484345 0.000000 34 H 10.284081 9.240350 7.364399 0.000000 35 H 10.759414 9.453921 7.296029 1.761491 0.000000 36 H 10.374214 9.445826 7.350850 1.762250 1.763180 37 H 5.788562 4.268704 2.757114 5.070623 5.363911 38 H 6.668479 4.695836 2.710680 5.514299 5.235938 39 H 7.054784 5.173415 3.859947 5.249541 5.365064 36 37 38 39 36 H 0.000000 37 H 5.564595 0.000000 38 H 5.826798 1.773381 0.000000 39 H 6.078944 1.774322 1.773239 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2801508 0.2147497 0.1478096 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2042.7326285112 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2042.7016364562 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46706530 A.U. after 5 cycles Convg = 0.3877D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12895284D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039354 0.000024459 -0.000043486 2 16 0.000230750 -0.000023390 -0.000333938 3 7 0.000075653 -0.000005897 -0.000242328 4 6 0.000062354 0.000079812 -0.000134082 5 6 0.000072610 0.000121913 -0.000095267 6 13 -0.000245763 -0.000272492 -0.000021287 7 8 -0.000001082 0.000029907 -0.000143967 8 6 0.000233556 0.000029414 -0.000087233 9 6 0.000157067 0.000046786 0.000004127 10 6 -0.000125014 0.000053346 0.000149296 11 6 -0.000313853 0.000048986 0.000193066 12 6 -0.000219102 0.000032098 0.000090494 13 6 0.000108275 0.000212877 0.000003849 14 6 0.000120481 0.000252994 0.000074219 15 6 0.000099528 0.000206898 0.000046705 16 6 0.000064443 0.000118171 -0.000053003 17 6 0.000051718 0.000074810 -0.000127166 18 6 -0.000126817 0.000029050 -0.000129423 19 8 -0.000401451 -0.000309941 0.000176140 20 6 0.000361097 -0.000215304 0.000301449 21 7 0.000176852 -0.000278181 0.000071741 22 6 -0.000321711 -0.000295732 0.000240426 23 1 0.000005242 0.000010933 -0.000006033 24 1 0.000036498 0.000001505 -0.000016110 25 1 0.000026170 0.000003909 -0.000003053 26 1 -0.000016474 0.000005467 0.000019135 27 1 -0.000044218 0.000005208 0.000025904 28 1 -0.000029745 0.000002156 0.000011315 29 1 0.000010888 0.000021337 0.000002192 30 1 0.000012524 0.000027253 0.000012434 31 1 0.000009160 0.000020325 0.000008629 32 1 0.000003875 0.000006984 -0.000006186 33 1 0.000002064 0.000000189 -0.000017331 34 1 -0.000009587 -0.000001532 -0.000006781 35 1 -0.000021183 0.000009377 -0.000014108 36 1 -0.000001077 0.000005900 -0.000019370 37 1 -0.000021842 -0.000020498 0.000028668 38 1 -0.000032157 -0.000032961 0.000024350 39 1 -0.000029084 -0.000026137 0.000016016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401451 RMS 0.000130235 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000007 Magnitude of corrector gradient = 0.0014067219 Magnitude of analytic gradient = 0.0014087119 Magnitude of difference = 0.0000217216 Angle between gradients (degrees)= 0.8804 Pt 89 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17236 NET REACTION COORDINATE UP TO THIS POINT = 8.27071 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.867169 -1.398302 -0.615112 2 16 0 1.183912 -0.022740 -1.547531 3 7 0 -0.480604 -0.009451 -1.238636 4 6 0 -0.994273 -0.774542 -0.350453 5 6 0 -2.424889 -0.781866 -0.074945 6 13 0 1.225778 2.511075 0.444400 7 8 0 1.741139 1.220322 -0.856104 8 6 0 1.777567 -2.652984 -1.211186 9 6 0 2.306192 -3.751245 -0.548959 10 6 0 2.927272 -3.581681 0.684397 11 6 0 3.016855 -2.320553 1.261456 12 6 0 2.482185 -1.213305 0.614437 13 6 0 -2.908146 -1.654862 0.901522 14 6 0 -4.267600 -1.714206 1.169667 15 6 0 -5.143573 -0.895860 0.467321 16 6 0 -4.664169 -0.011470 -0.497168 17 6 0 -3.309257 0.048090 -0.771157 18 6 0 2.909796 3.223683 1.107752 19 8 0 0.085786 3.562546 -0.298056 20 6 0 -0.203479 0.595743 2.363042 21 7 0 0.345737 1.348670 1.654481 22 6 0 -1.236114 3.362305 -0.690067 23 1 0 -0.390630 -1.473802 0.234806 24 1 0 1.303028 -2.771065 -2.180180 25 1 0 2.242415 -4.734350 -0.999389 26 1 0 3.348741 -4.439168 1.195802 27 1 0 3.501141 -2.193473 2.221877 28 1 0 2.540301 -0.227906 1.057317 29 1 0 -2.213387 -2.273112 1.459446 30 1 0 -4.641879 -2.391378 1.927815 31 1 0 -6.206770 -0.941181 0.674643 32 1 0 -5.352391 0.630294 -1.034167 33 1 0 -2.917233 0.730028 -1.516046 34 1 0 2.748880 3.946433 1.914332 35 1 0 3.466609 3.739682 0.318991 36 1 0 3.562501 2.437927 1.504304 37 1 0 -1.793077 2.727397 0.016553 38 1 0 -1.297194 2.883317 -1.678957 39 1 0 -1.756685 4.325051 -0.754407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796780 0.000000 3 N 2.798165 1.692987 0.000000 4 C 2.940573 2.596669 1.279878 0.000000 5 C 4.369615 3.970922 2.393960 1.456922 0.000000 6 Al 4.100875 3.223315 3.478132 4.044218 4.943739 7 O 2.632708 1.527670 2.568037 3.423104 4.687724 8 C 1.391962 2.717303 3.476831 3.457239 4.738435 9 C 2.394464 4.019752 4.716239 4.448959 5.605803 10 C 2.753123 4.548282 5.298349 4.932490 6.087790 11 C 2.386175 4.065714 4.880970 4.591029 5.810860 12 C 1.387176 2.788739 3.696115 3.634459 4.974009 13 C 5.016935 5.040498 3.630512 2.450575 1.396119 14 C 6.396923 6.321646 4.800776 3.729397 2.411203 15 C 7.111583 6.697688 5.043738 4.230858 2.774579 16 C 6.677993 5.941670 4.248764 3.751259 2.405443 17 C 5.376968 4.560300 2.867599 2.492562 1.398443 18 C 5.041634 4.535247 5.239610 5.775285 6.775106 19 O 5.280518 3.952385 3.736931 4.469855 5.022667 20 C 4.139227 4.195230 3.662669 3.141034 3.574388 21 N 3.874488 3.582762 3.301130 3.213007 3.899547 22 C 5.683253 4.248565 3.498638 4.157804 4.354965 23 H 2.413652 2.785944 2.079291 1.093562 2.170929 24 H 2.156889 2.822715 3.419702 3.551281 4.720836 25 H 3.379008 4.860057 5.458639 5.155322 6.185504 26 H 3.836839 5.631802 6.341354 5.889156 6.951651 27 H 3.369075 4.928496 5.709588 5.370195 6.510442 28 H 2.149407 2.943997 3.800657 3.843676 5.122695 29 H 4.660474 5.064358 3.925091 2.647203 2.150094 30 H 7.058355 7.185284 5.745972 4.594528 3.393614 31 H 8.189073 7.771985 6.108824 5.314952 3.858741 32 H 7.510849 6.588873 4.917864 4.629710 3.388889 33 H 5.313377 4.169777 2.561435 2.705571 2.145926 34 H 5.978435 5.494356 6.001649 6.436462 7.285734 35 H 5.461652 4.780212 5.662393 6.381680 7.437025 36 H 4.699226 4.585441 5.464438 5.875736 6.979250 37 H 5.551378 4.344200 3.284573 3.610590 3.566859 38 H 5.429293 3.823392 3.037895 3.903411 4.156695 39 H 6.775580 5.308431 4.544311 5.172069 5.195071 6 7 8 9 10 6 Al 0.000000 7 O 1.903405 0.000000 8 C 5.450957 3.889718 0.000000 9 C 6.432007 5.012993 1.387144 0.000000 10 C 6.330431 5.180664 2.403651 1.391280 0.000000 11 C 5.217294 4.318484 2.785732 2.414441 1.389772 12 C 3.934270 2.938397 2.429416 2.797428 2.410851 13 C 5.886708 5.742106 5.236000 5.804140 6.149136 14 C 6.968229 6.987141 6.564588 7.093514 7.449103 15 C 7.223321 7.323178 7.335329 8.042701 8.508777 16 C 6.476208 6.532543 6.998813 7.910406 8.471864 17 C 5.301925 5.185348 5.776262 6.783626 7.361261 18 C 1.945190 3.039070 6.418304 7.194349 6.818542 19 O 1.719423 2.921922 6.506055 7.647529 7.751080 20 C 3.064713 3.812419 5.220525 5.802974 5.483641 21 N 1.894718 2.875179 5.125955 5.891321 5.649224 22 C 2.841218 3.671471 6.748151 7.947984 8.212300 23 H 4.305340 3.604556 2.860497 3.615782 3.956483 24 H 5.898761 4.228035 1.085393 2.151272 3.391322 25 H 7.457496 5.977451 2.143135 1.083258 2.152396 26 H 7.305988 6.230933 3.384174 2.145772 1.083723 27 H 5.519916 4.921947 3.868822 3.395893 2.149486 28 H 3.099299 2.529269 3.407179 3.879285 3.396560 29 H 5.978847 5.762301 4.817083 5.161895 5.360916 30 H 7.788707 7.844583 7.150598 7.500622 7.762406 31 H 8.198405 8.377620 8.380707 9.047882 9.508052 32 H 6.999700 7.120253 7.851595 8.836696 9.447063 33 H 4.917318 4.730364 5.794727 6.949909 7.588875 34 H 2.557497 4.015288 7.366452 8.094321 7.630011 35 H 2.558618 3.271891 6.786787 7.629804 7.350290 36 H 2.566909 3.220473 6.039640 6.640788 6.108310 37 H 3.056687 3.939986 6.573077 7.687432 7.907729 38 H 3.318523 3.560071 6.350086 7.634049 8.076370 39 H 3.690898 4.678082 7.835340 9.042994 9.301936 11 12 13 14 15 11 C 0.000000 12 C 1.389425 0.000000 13 C 5.973134 5.416001 0.000000 14 C 7.310223 6.791082 1.386917 0.000000 15 C 8.321837 7.633780 2.400364 1.389355 0.000000 16 C 8.211136 7.331470 2.782209 2.415557 1.393633 17 C 7.054195 6.087018 2.420494 2.791219 2.406156 18 C 5.547399 4.484760 7.595472 8.712153 9.068492 19 O 6.755301 5.420713 6.133838 6.996449 6.914433 20 C 4.482056 3.680091 3.810051 4.824634 5.497559 21 N 4.555494 3.494255 4.491760 5.558699 6.048122 22 C 7.361458 6.038517 5.522755 6.198345 5.894044 23 H 3.658135 2.909475 2.610590 3.995330 4.793594 24 H 3.871049 3.409825 5.336365 6.585615 7.216947 25 H 3.396703 3.880680 6.294839 7.497091 8.452104 26 H 2.145458 3.390442 6.854750 8.089175 9.230661 27 H 1.083093 2.140763 6.566004 7.854310 8.915904 28 H 2.155910 1.081911 5.634364 6.969163 7.735385 29 H 5.234202 4.887293 1.084528 2.148521 3.386314 30 H 7.687993 7.339285 2.145124 1.083252 2.149724 31 H 9.344638 8.693424 3.382563 2.145459 1.084169 32 H 9.166332 8.215676 3.865639 3.395634 2.151097 33 H 7.227307 6.121211 3.395942 3.874381 3.396152 34 H 6.306597 5.327640 8.025100 9.045903 9.371897 35 H 6.149550 5.058504 8.371258 9.501923 9.779851 36 H 4.795815 3.910299 7.680075 8.869198 9.380042 37 H 7.082868 5.845038 4.607683 5.213518 4.955502 38 H 7.371384 6.027078 5.463434 6.170510 5.803733 39 H 8.427006 7.107400 6.310890 6.817579 6.342046 16 17 18 19 20 16 C 0.000000 17 C 1.383620 0.000000 18 C 8.390884 7.231273 0.000000 19 O 5.947715 4.909332 3.172721 0.000000 20 C 5.333598 4.446232 4.263134 3.995878 0.000000 21 N 5.619496 4.575392 3.223195 2.963314 1.170725 22 C 4.813640 3.910054 4.521056 1.393265 4.247550 23 H 4.575733 3.441874 5.806997 5.086818 2.974464 24 H 6.786408 5.586247 7.023475 6.718534 5.851993 25 H 8.382048 7.331090 8.259281 8.601244 6.760047 26 H 9.310069 8.266398 7.675918 8.769602 6.271447 27 H 8.878437 7.769451 5.562063 7.151676 4.639382 28 H 7.373443 6.134885 3.471676 4.714786 3.148277 29 H 3.866484 3.400661 7.522330 6.513825 3.617533 30 H 3.397794 3.874446 9.446121 7.921776 5.367653 31 H 2.148748 3.385938 10.032220 7.799100 6.422797 32 H 1.083456 2.140685 8.920607 6.222036 6.168753 33 H 2.154000 1.083320 6.859803 4.304043 4.736013 34 H 8.742633 7.688299 1.094912 3.483403 4.488306 35 H 8.991486 7.792858 1.094733 3.441234 5.247099 36 H 8.813827 7.622998 1.095759 4.074410 4.279449 37 H 4.001059 3.177731 4.853250 2.080043 3.546376 38 H 4.594882 3.593189 5.057703 2.069027 4.771474 39 H 5.227337 4.550072 5.143607 2.045572 5.102811 21 22 23 24 25 21 N 0.000000 22 C 3.471871 0.000000 23 H 3.244081 4.995815 0.000000 24 H 5.709049 6.803375 3.222347 0.000000 25 H 6.902430 8.817691 4.368905 2.476127 0.000000 26 H 6.536626 9.243397 4.868244 4.285413 2.475873 27 H 4.777582 7.860514 4.428573 4.954131 4.291503 28 H 2.767365 5.495842 3.289246 4.298823 4.962540 29 H 4.438970 6.110106 2.336896 5.085274 5.653117 30 H 6.240110 7.180349 4.667048 7.236138 7.839103 31 H 7.009910 6.714897 5.857015 8.239876 9.411654 32 H 6.341416 4.952376 5.536839 7.561560 9.298478 33 H 4.591507 3.230679 3.782337 5.523525 7.533149 34 H 3.548379 4.796277 6.485081 7.998768 9.170728 35 H 4.152146 4.824543 6.485815 7.301833 8.662909 36 H 3.399501 5.356906 5.704428 6.768621 7.710555 37 H 3.026256 1.101194 4.434475 6.681660 8.543711 38 H 4.020718 1.100483 4.844464 6.243750 8.427306 39 H 4.368268 1.096363 6.039151 7.858087 9.905834 26 27 28 29 30 26 H 0.000000 27 H 2.473702 0.000000 28 H 4.290394 2.478481 0.000000 29 H 5.974828 5.765715 5.190580 0.000000 30 H 8.281261 8.150731 7.551297 2.476071 0.000000 31 H 10.188979 9.909879 8.784443 4.282179 2.474347 32 H 10.314160 9.846853 8.210079 4.949870 4.290532 33 H 8.563711 7.982134 6.109379 4.285767 4.957596 34 H 8.437679 6.193458 4.266507 7.969551 9.736084 35 H 8.226560 6.230931 4.140643 8.349652 10.292025 36 H 6.887330 4.687061 2.889871 7.453642 9.529606 37 H 8.898796 7.556928 5.347445 5.221464 6.162016 38 H 9.136068 8.000895 5.647413 6.105550 7.212359 39 H 10.328612 8.887865 6.517350 6.974631 7.786468 31 32 33 34 35 31 H 0.000000 32 H 2.473768 0.000000 33 H 4.291050 2.484381 0.000000 34 H 10.277609 9.236937 7.363259 0.000000 35 H 10.752266 9.448497 7.292381 1.761531 0.000000 36 H 10.370408 9.443869 7.350264 1.762297 1.763159 37 H 5.776870 4.262695 2.757185 5.071192 5.364745 38 H 6.653582 4.683641 2.699578 5.514766 5.236313 39 H 7.041210 5.163197 3.853720 5.250298 5.364479 36 37 38 39 36 H 0.000000 37 H 5.565915 0.000000 38 H 5.826504 1.773405 0.000000 39 H 6.079206 1.774318 1.773280 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2803873 0.2147866 0.1479856 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2043.0842177340 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2043.0531942151 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46713214 A.U. after 9 cycles Convg = 0.7194D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12774179D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047720 0.000022052 -0.000030871 2 16 0.000225807 -0.000021844 -0.000304908 3 7 0.000075715 -0.000017766 -0.000219146 4 6 0.000065165 0.000071363 -0.000126463 5 6 0.000068864 0.000111430 -0.000087436 6 13 -0.000235418 -0.000243403 -0.000025406 7 8 -0.000000658 0.000029840 -0.000131380 8 6 0.000220825 0.000030747 -0.000078141 9 6 0.000148154 0.000045309 0.000016738 10 6 -0.000126225 0.000046499 0.000126224 11 6 -0.000292254 0.000035982 0.000174973 12 6 -0.000201237 0.000024735 0.000070893 13 6 0.000100115 0.000211804 0.000009446 14 6 0.000111484 0.000255213 0.000076703 15 6 0.000096366 0.000211899 0.000039787 16 6 0.000067084 0.000112859 -0.000056191 17 6 0.000053575 0.000065858 -0.000125540 18 6 -0.000124627 0.000042559 -0.000121001 19 8 -0.000387893 -0.000303300 0.000164705 20 6 0.000383479 -0.000155303 0.000190798 21 7 0.000125351 -0.000320656 0.000121612 22 6 -0.000317544 -0.000305846 0.000253738 23 1 0.000006117 0.000011125 -0.000007750 24 1 0.000039310 0.000003341 -0.000004546 25 1 0.000025525 0.000007620 0.000001465 26 1 -0.000017995 0.000005953 0.000014900 27 1 -0.000046627 0.000002328 0.000012219 28 1 -0.000030515 -0.000000876 0.000006200 29 1 0.000009618 0.000021371 0.000002821 30 1 0.000012398 0.000029642 0.000010921 31 1 0.000010051 0.000021284 0.000007214 32 1 0.000004416 0.000006426 -0.000006675 33 1 0.000003285 0.000002894 -0.000013736 34 1 -0.000009786 -0.000000417 -0.000006977 35 1 -0.000023070 0.000008078 -0.000008890 36 1 -0.000004442 0.000011027 -0.000019552 37 1 -0.000020312 -0.000020356 0.000027932 38 1 -0.000032737 -0.000030763 0.000028413 39 1 -0.000029083 -0.000028706 0.000016906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387893 RMS 0.000124685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.867205 -1.398304 -0.615107 2 16 0 1.183925 -0.022738 -1.547495 3 7 0 -0.480579 -0.009495 -1.238585 4 6 0 -0.994251 -0.774595 -0.350418 5 6 0 -2.424875 -0.781890 -0.074926 6 13 0 1.225787 2.511126 0.444390 7 8 0 1.741144 1.220326 -0.856064 8 6 0 1.777541 -2.652980 -1.211161 9 6 0 2.306136 -3.751260 -0.548953 10 6 0 2.927263 -3.581721 0.684355 11 6 0 3.016916 -2.320598 1.261390 12 6 0 2.482268 -1.213329 0.614396 13 6 0 -2.908172 -1.654820 0.901575 14 6 0 -4.267630 -1.714102 1.169705 15 6 0 -5.143569 -0.895774 0.467297 16 6 0 -4.664125 -0.011449 -0.497223 17 6 0 -3.309206 0.048071 -0.771177 18 6 0 2.909750 3.223805 1.107784 19 8 0 0.085745 3.562523 -0.298080 20 6 0 -0.203548 0.595647 2.362716 21 7 0 0.345752 1.348715 1.654468 22 6 0 -1.236196 3.362156 -0.689899 23 1 0 -0.390608 -1.473868 0.234819 24 1 0 1.302975 -2.771044 -2.180124 25 1 0 2.242311 -4.734361 -0.999363 26 1 0 3.348703 -4.439224 1.195747 27 1 0 3.501230 -2.193538 2.221779 28 1 0 2.540390 -0.227931 1.057266 29 1 0 -2.213437 -2.273053 1.459544 30 1 0 -4.641935 -2.391208 1.927893 31 1 0 -6.206768 -0.941048 0.674604 32 1 0 -5.352318 0.630315 -1.034258 33 1 0 -2.917143 0.730025 -1.516029 34 1 0 2.748765 3.946559 1.914344 35 1 0 3.466577 3.739815 0.319052 36 1 0 3.562461 2.438086 1.504376 37 1 0 -1.793015 2.727216 0.016804 38 1 0 -1.297372 2.883146 -1.678766 39 1 0 -1.756860 4.324851 -0.754195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796775 0.000000 3 N 2.798143 1.692977 0.000000 4 C 2.940579 2.596677 1.279874 0.000000 5 C 4.369636 3.970920 2.393948 1.456926 0.000000 6 Al 4.100926 3.223325 3.478162 4.044286 4.943781 7 O 2.632713 1.527671 2.568041 3.423124 4.687725 8 C 1.391953 2.717292 3.476762 3.457173 4.738387 9 C 2.394460 4.019741 4.716161 4.448877 5.605741 10 C 2.753113 4.548267 5.298290 4.932442 6.087770 11 C 2.386148 4.065692 4.880936 4.591026 5.810891 12 C 1.387154 2.788723 3.696108 3.634493 4.974069 13 C 5.017006 5.040525 3.630508 2.450587 1.396115 14 C 6.396991 6.321656 4.800761 3.729404 2.411197 15 C 7.111617 6.697668 5.043709 4.230861 2.774576 16 C 6.677990 5.941624 4.248727 3.751256 2.405443 17 C 5.376950 4.560253 2.867563 2.492556 1.398442 18 C 5.041740 4.535308 5.239656 5.775359 6.775147 19 O 5.280522 3.952358 3.736921 4.469868 5.022642 20 C 4.138996 4.194905 3.662282 3.140680 3.574074 21 N 3.874520 3.582735 3.301107 3.213040 3.899572 22 C 5.683192 4.248525 3.498577 4.157702 4.354798 23 H 2.413671 2.785961 2.079280 1.093559 2.170949 24 H 2.156861 2.822690 3.419608 3.551181 4.720748 25 H 3.378999 4.860043 5.458546 5.155213 6.185406 26 H 3.836824 5.631784 6.341283 5.889090 6.951612 27 H 3.369029 4.928459 5.709550 5.370191 6.510479 28 H 2.149368 2.943957 3.800644 3.843710 5.122752 29 H 4.660580 5.064412 3.925098 2.647216 2.150087 30 H 7.058443 7.185306 5.745958 4.594534 3.393604 31 H 8.189108 7.771960 6.108791 5.314952 3.858736 32 H 7.510826 6.588806 4.917820 4.629704 3.388888 33 H 5.313326 4.169700 2.561388 2.705558 2.145925 34 H 5.978531 5.494395 6.001665 6.436506 7.285738 35 H 5.461768 4.780304 5.662472 6.381777 7.437086 36 H 4.699360 4.585521 5.464490 5.875815 6.979300 37 H 5.551256 4.344128 3.284520 3.610478 3.566719 38 H 5.429248 3.823380 3.037809 3.903263 4.156448 39 H 6.775522 5.308397 4.544236 5.171939 5.194849 6 7 8 9 10 6 Al 0.000000 7 O 1.903402 0.000000 8 C 5.450988 3.889720 0.000000 9 C 6.432057 5.013003 1.387138 0.000000 10 C 6.330512 5.180678 2.403622 1.391255 0.000000 11 C 5.217393 4.318489 2.785684 2.414404 1.389762 12 C 3.934363 2.938400 2.429381 2.797409 2.410849 13 C 5.886742 5.742116 5.236018 5.804145 6.149181 14 C 6.968232 6.987130 6.564611 7.093532 7.449164 15 C 7.223309 7.323145 7.335309 8.042678 8.508804 16 C 6.476194 6.532497 6.998748 7.910336 8.471844 17 C 5.301924 5.185309 5.776181 6.783537 7.361216 18 C 1.945182 3.039122 6.418411 7.194488 6.818708 19 O 1.719416 2.921914 6.506026 7.647516 7.751104 20 C 3.064641 3.812164 5.220239 5.802752 5.483546 21 N 1.894716 2.875131 5.125955 5.891343 5.649293 22 C 2.841165 3.671457 6.748050 7.947872 8.212209 23 H 4.305442 3.604592 2.860426 3.615694 3.956437 24 H 5.898759 4.228021 1.085377 2.151250 3.391275 25 H 7.457535 5.977458 2.143132 1.083250 2.152358 26 H 7.306071 6.230945 3.384143 2.145744 1.083719 27 H 5.520019 4.921940 3.868756 3.395837 2.149457 28 H 3.099392 2.529244 3.407134 3.879260 3.396563 29 H 5.978893 5.762330 4.817148 5.161947 5.361000 30 H 7.788698 7.844572 7.150655 7.500680 7.762504 31 H 8.198376 8.377577 8.380694 9.047869 9.508090 32 H 6.999665 7.120188 7.851511 8.836608 9.447028 33 H 4.917258 4.730284 5.794629 6.949806 7.588802 34 H 2.557478 4.015322 7.366544 8.094453 7.630185 35 H 2.558619 3.271978 6.786916 7.629958 7.350455 36 H 2.566895 3.220529 6.039787 6.640972 6.108517 37 H 3.056581 3.939911 6.572920 7.687247 7.907548 38 H 3.318512 3.560111 6.349996 7.633944 8.076285 39 H 3.690851 4.678086 7.835237 9.042877 9.301844 11 12 13 14 15 11 C 0.000000 12 C 1.389422 0.000000 13 C 5.973224 5.416108 0.000000 14 C 7.310326 6.791190 1.386916 0.000000 15 C 8.321913 7.633863 2.400364 1.389355 0.000000 16 C 8.211169 7.331518 2.782207 2.415551 1.393627 17 C 7.054201 6.087045 2.420488 2.791210 2.406148 18 C 5.547565 4.484900 7.595506 8.712149 9.068467 19 O 6.755355 5.420765 6.133789 6.996358 6.914328 20 C 4.482052 3.680031 3.809793 4.824415 5.497341 21 N 4.555599 3.494356 4.491781 5.558700 6.048120 22 C 7.361398 6.038478 5.522529 6.198073 5.893779 23 H 3.658145 2.909532 2.610638 3.995375 4.793629 24 H 3.870984 3.409773 5.336346 6.585600 7.216883 25 H 3.396656 3.880653 6.294809 7.497077 8.452046 26 H 2.145453 3.390439 6.854774 8.089221 9.230675 27 H 1.083075 2.140741 6.566094 7.854420 8.915994 28 H 2.155922 1.081907 5.634455 6.969253 7.735458 29 H 5.234321 4.887426 1.084527 2.148521 3.386315 30 H 7.688122 7.339410 2.145118 1.083248 2.149721 31 H 9.344722 8.693510 3.382562 2.145459 1.084167 32 H 9.166350 8.215706 3.865636 3.395628 2.151091 33 H 7.227269 6.121191 3.395935 3.874370 3.396142 34 H 6.306783 5.327789 8.025091 9.045848 9.371824 35 H 6.149699 5.058630 8.371311 9.501936 9.779841 36 H 4.796012 3.910462 7.680126 8.869216 9.380038 37 H 7.082715 5.844917 4.607453 5.213272 4.955322 38 H 7.371333 6.027054 5.463147 6.170163 5.803367 39 H 8.426951 7.107368 6.310591 6.817207 6.341670 16 17 18 19 20 16 C 0.000000 17 C 1.383618 0.000000 18 C 8.390858 7.231265 0.000000 19 O 5.947621 4.909265 3.172726 0.000000 20 C 5.333345 4.445923 4.263178 3.995732 0.000000 21 N 5.619492 4.575385 3.223183 2.963274 1.170665 22 C 4.813422 3.909876 4.521025 1.393268 4.247162 23 H 4.575752 3.441880 5.807113 5.086858 2.974194 24 H 6.786296 5.586122 7.023552 6.718468 5.851634 25 H 8.381940 7.330967 8.259416 8.601213 6.759793 26 H 9.310035 8.266339 7.676094 8.769627 6.271382 27 H 8.878486 7.769468 5.562233 7.151745 4.639482 28 H 7.373489 6.134913 3.471809 4.714847 3.148282 29 H 3.866480 3.400654 7.522381 6.513787 3.617293 30 H 3.397784 3.874433 9.446105 7.921668 5.367463 31 H 2.148740 3.385928 10.032176 7.798973 6.422601 32 H 1.083456 2.140684 8.920555 6.221923 6.168506 33 H 2.153996 1.083319 6.859738 4.303925 4.735643 34 H 8.742564 7.688254 1.094911 3.483386 4.488407 35 H 8.991474 7.792869 1.094724 3.441266 5.247111 36 H 8.813815 7.622999 1.095751 4.074403 4.279503 37 H 4.000972 3.177666 4.853127 2.080055 3.545884 38 H 4.594536 3.592889 5.057745 2.069023 4.771025 39 H 5.227019 4.549826 5.143589 2.045575 5.102437 21 22 23 24 25 21 N 0.000000 22 C 3.471679 0.000000 23 H 3.244165 4.995723 0.000000 24 H 5.709010 6.803257 3.222242 0.000000 25 H 6.902433 8.817560 4.368786 2.476118 0.000000 26 H 6.536695 9.243293 4.868179 4.285363 2.475827 27 H 4.777702 7.860458 4.428582 4.954049 4.291436 28 H 2.767472 5.495808 3.289306 4.298757 4.962508 29 H 4.438992 6.109884 2.336953 5.085306 5.653137 30 H 6.240097 7.180048 4.667097 7.236162 7.839136 31 H 7.009898 6.714612 5.857049 8.239819 9.411607 32 H 6.341400 4.952171 5.536850 7.561428 9.298353 33 H 4.591439 3.230508 3.782326 5.523396 7.533023 34 H 3.548352 4.796199 6.485176 7.998824 9.170854 35 H 4.152137 4.824591 6.485944 7.301941 8.663066 36 H 3.399481 5.356851 5.704552 6.768741 7.710739 37 H 3.025976 1.101192 4.434341 6.681505 8.543511 38 H 4.020545 1.100478 4.844338 6.243640 8.427180 39 H 4.368068 1.096361 6.039035 7.857964 9.905696 26 27 28 29 30 26 H 0.000000 27 H 2.473684 0.000000 28 H 4.290400 2.478491 0.000000 29 H 5.974887 5.765825 5.190686 0.000000 30 H 8.281347 8.150864 7.551394 2.476069 0.000000 31 H 10.189006 9.909981 8.784517 4.282180 2.474348 32 H 10.314112 9.846890 8.210110 4.949866 4.290523 33 H 8.563626 7.982101 6.109353 4.285758 4.957581 34 H 8.437871 6.193667 4.266658 7.969558 9.736012 35 H 8.226735 6.231071 4.140748 8.349722 10.292026 36 H 6.887549 4.687254 2.890014 7.453712 9.529615 37 H 8.898597 7.556769 5.347322 5.221201 6.161726 38 H 9.135970 8.000847 5.647396 6.105289 7.211998 39 H 10.328507 8.887819 6.517328 6.974342 7.786059 31 32 33 34 35 31 H 0.000000 32 H 2.473758 0.000000 33 H 4.291037 2.484376 0.000000 34 H 10.277511 9.236843 7.363156 0.000000 35 H 10.752233 9.448458 7.292341 1.761521 0.000000 36 H 10.370386 9.443833 7.350209 1.762290 1.763147 37 H 5.776684 4.262670 2.757174 5.071018 5.364702 38 H 6.653194 4.683293 2.699272 5.514754 5.236446 39 H 7.040799 5.162882 3.853495 5.250224 5.364552 36 37 38 39 36 H 0.000000 37 H 5.565751 0.000000 38 H 5.826529 1.773396 0.000000 39 H 6.079160 1.774313 1.773267 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2803917 0.2147892 0.1479854 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2043.0966577110 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2043.0656334612 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46713220 A.U. after 6 cycles Convg = 0.3497D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12777871D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042260 0.000023106 -0.000041340 2 16 0.000226327 -0.000021560 -0.000307648 3 7 0.000076082 -0.000011595 -0.000224542 4 6 0.000062490 0.000070144 -0.000124007 5 6 0.000071493 0.000113777 -0.000088999 6 13 -0.000233445 -0.000246706 -0.000023245 7 8 0.000000528 0.000028976 -0.000130967 8 6 0.000220277 0.000028118 -0.000080666 9 6 0.000143679 0.000042396 0.000003663 10 6 -0.000120589 0.000045686 0.000138277 11 6 -0.000292401 0.000041412 0.000176805 12 6 -0.000199427 0.000027896 0.000082524 13 6 0.000100871 0.000209401 0.000010008 14 6 0.000111596 0.000255498 0.000076124 15 6 0.000095719 0.000209319 0.000041999 16 6 0.000067097 0.000116146 -0.000057679 17 6 0.000055333 0.000068979 -0.000124712 18 6 -0.000127539 0.000043640 -0.000120837 19 8 -0.000392001 -0.000302001 0.000163598 20 6 0.000325320 -0.000235364 0.000270982 21 7 0.000182552 -0.000241684 0.000044250 22 6 -0.000318921 -0.000302926 0.000252967 23 1 0.000004992 0.000009471 -0.000005635 24 1 0.000033936 0.000001532 -0.000014841 25 1 0.000023547 0.000003340 -0.000002877 26 1 -0.000015927 0.000004540 0.000017367 27 1 -0.000040884 0.000004212 0.000023471 28 1 -0.000026900 0.000001141 0.000009950 29 1 0.000009714 0.000020761 0.000003163 30 1 0.000011222 0.000027649 0.000012412 31 1 0.000008595 0.000020613 0.000007709 32 1 0.000004406 0.000006821 -0.000006865 33 1 0.000003024 0.000000416 -0.000016634 34 1 -0.000010279 -0.000000042 -0.000006111 35 1 -0.000020460 0.000010400 -0.000012640 36 1 -0.000001310 0.000007388 -0.000017595 37 1 -0.000019477 -0.000021012 0.000029704 38 1 -0.000032312 -0.000032825 0.000025221 39 1 -0.000029189 -0.000027064 0.000017646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392001 RMS 0.000124508 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000084 Magnitude of corrector gradient = 0.0013444145 Magnitude of analytic gradient = 0.0013467638 Magnitude of difference = 0.0000629519 Angle between gradients (degrees)= 2.6789 Pt 90 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.867230 -1.398308 -0.615106 2 16 0 1.183935 -0.022736 -1.547469 3 7 0 -0.480562 -0.009521 -1.238546 4 6 0 -0.994237 -0.774632 -0.350390 5 6 0 -2.424865 -0.781906 -0.074910 6 13 0 1.225796 2.511165 0.444379 7 8 0 1.741156 1.220326 -0.856035 8 6 0 1.777510 -2.652983 -1.211152 9 6 0 2.306090 -3.751279 -0.548960 10 6 0 2.927262 -3.581754 0.684326 11 6 0 3.016977 -2.320631 1.261350 12 6 0 2.482337 -1.213347 0.614374 13 6 0 -2.908193 -1.654793 0.901614 14 6 0 -4.267656 -1.714031 1.169731 15 6 0 -5.143570 -0.895713 0.467280 16 6 0 -4.664094 -0.011430 -0.497262 17 6 0 -3.309169 0.048057 -0.771193 18 6 0 2.909721 3.223898 1.107809 19 8 0 0.085716 3.562510 -0.298105 20 6 0 -0.203595 0.595576 2.362543 21 7 0 0.345742 1.348746 1.654416 22 6 0 -1.236255 3.362053 -0.689778 23 1 0 -0.390603 -1.473921 0.234838 24 1 0 1.302902 -2.771037 -2.180096 25 1 0 2.242211 -4.734380 -0.999363 26 1 0 3.348696 -4.439268 1.195704 27 1 0 3.501336 -2.193583 2.221717 28 1 0 2.540504 -0.227948 1.057234 29 1 0 -2.213480 -2.273024 1.459614 30 1 0 -4.641987 -2.391104 1.927936 31 1 0 -6.206773 -0.940963 0.674570 32 1 0 -5.352266 0.630330 -1.034329 33 1 0 -2.917079 0.729992 -1.516049 34 1 0 2.748680 3.946655 1.914356 35 1 0 3.466569 3.739919 0.319099 36 1 0 3.562440 2.438205 1.504440 37 1 0 -1.792956 2.727084 0.016990 38 1 0 -1.297502 2.883033 -1.678636 39 1 0 -1.756983 4.324717 -0.754029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796772 0.000000 3 N 2.798130 1.692973 0.000000 4 C 2.940585 2.596686 1.279874 0.000000 5 C 4.369651 3.970921 2.393939 1.456928 0.000000 6 Al 4.100966 3.223331 3.478182 4.044337 4.943814 7 O 2.632715 1.527672 2.568048 3.423143 4.687731 8 C 1.391952 2.717286 3.476712 3.457123 4.738347 9 C 2.394461 4.019736 4.716111 4.448821 5.605696 10 C 2.753112 4.548264 5.298259 4.932416 6.087763 11 C 2.386144 4.065688 4.880930 4.591040 5.810930 12 C 1.387151 2.788722 3.696117 3.634530 4.974122 13 C 5.017060 5.040548 3.630509 2.450597 1.396114 14 C 6.397043 6.321670 4.800754 3.729412 2.411196 15 C 7.111644 6.697658 5.043691 4.230864 2.774577 16 C 6.677988 5.941592 4.248700 3.751253 2.405444 17 C 5.376937 4.560220 2.867535 2.492550 1.398443 18 C 5.041827 4.535358 5.239695 5.775420 6.775183 19 O 5.280530 3.952339 3.736911 4.469880 5.022627 20 C 4.138875 4.194728 3.662062 3.140476 3.573887 21 N 3.874528 3.582681 3.301045 3.213024 3.899553 22 C 5.683154 4.248500 3.498533 4.157634 4.354681 23 H 2.413697 2.785988 2.079284 1.093559 2.170956 24 H 2.156860 2.822681 3.419536 3.551099 4.720667 25 H 3.378999 4.860036 5.458479 5.155130 6.185327 26 H 3.836823 5.631780 6.341249 5.889060 6.951602 27 H 3.369025 4.928457 5.709558 5.370226 6.510544 28 H 2.149363 2.943955 3.800679 3.843783 5.122842 29 H 4.660664 5.064462 3.925114 2.647234 2.150089 30 H 7.058514 7.185331 5.745956 4.594544 3.393603 31 H 8.189137 7.771948 6.108772 5.314955 3.858737 32 H 7.510809 6.588759 4.917786 4.629699 3.388889 33 H 5.313283 4.169641 2.561349 2.705546 2.145924 34 H 5.978609 5.494427 6.001677 6.436541 7.285742 35 H 5.461869 4.780384 5.662544 6.381863 7.437146 36 H 4.699473 4.585593 5.464540 5.875884 6.979347 37 H 5.551160 4.344068 3.284473 3.610393 3.566618 38 H 5.429227 3.823379 3.037753 3.903168 4.156279 39 H 6.775488 5.308380 4.544187 5.171853 5.194696 6 7 8 9 10 6 Al 0.000000 7 O 1.903401 0.000000 8 C 5.451018 3.889725 0.000000 9 C 6.432103 5.013013 1.387137 0.000000 10 C 6.330578 5.180688 2.403618 1.391254 0.000000 11 C 5.217472 4.318496 2.785678 2.414401 1.389761 12 C 3.934435 2.938404 2.429379 2.797410 2.410851 13 C 5.886776 5.742132 5.236027 5.804150 6.149222 14 C 6.968245 6.987131 6.564623 7.093547 7.449219 15 C 7.223307 7.323130 7.335290 8.042662 8.508834 16 C 6.476186 6.532471 6.998693 7.910285 8.471839 17 C 5.301927 5.185287 5.776114 6.783470 7.361191 18 C 1.945182 3.039165 6.418506 7.194605 6.818837 19 O 1.719416 2.921915 6.506010 7.647515 7.751132 20 C 3.064635 3.812035 5.220078 5.802630 5.483500 21 N 1.894704 2.875072 5.125942 5.891356 5.649350 22 C 2.841130 3.671459 6.747983 7.947800 8.212155 23 H 4.305527 3.604632 2.860382 3.615639 3.956416 24 H 5.898768 4.228024 1.085376 2.151248 3.391271 25 H 7.457573 5.977468 2.143132 1.083250 2.152359 26 H 7.306142 6.230957 3.384139 2.145742 1.083718 27 H 5.520114 4.921947 3.868749 3.395833 2.149454 28 H 3.099482 2.529240 3.407130 3.879261 3.396565 29 H 5.978945 5.762367 4.817194 5.161987 5.361071 30 H 7.788714 7.844581 7.150692 7.500724 7.762587 31 H 8.198370 8.377560 8.380677 9.047858 9.508127 32 H 6.999644 7.120149 7.851441 8.836543 9.447011 33 H 4.917242 4.730244 5.794537 6.949715 7.588750 34 H 2.557468 4.015351 7.366628 8.094566 7.630322 35 H 2.558632 3.272054 6.787031 7.630091 7.350588 36 H 2.566896 3.220581 6.039919 6.641128 6.108678 37 H 3.056493 3.939853 6.572799 7.687110 7.907417 38 H 3.318510 3.560156 6.349938 7.633880 8.076242 39 H 3.690817 4.678101 7.835171 9.042805 9.301790 11 12 13 14 15 11 C 0.000000 12 C 1.389422 0.000000 13 C 5.973306 5.416197 0.000000 14 C 7.310419 6.791282 1.386916 0.000000 15 C 8.321986 7.633936 2.400366 1.389355 0.000000 16 C 8.211210 7.331563 2.782209 2.415550 1.393626 17 C 7.054221 6.087075 2.420488 2.791207 2.406146 18 C 5.547691 4.485006 7.595543 8.712160 9.068460 19 O 6.755407 5.420813 6.133764 6.996304 6.914260 20 C 4.482072 3.680017 3.809635 4.824280 5.497210 21 N 4.555691 3.494431 4.491776 5.558684 6.048093 22 C 7.361370 6.038462 5.522377 6.197886 5.893595 23 H 3.658175 2.909593 2.610663 3.995400 4.793646 24 H 3.870978 3.409770 5.336315 6.585569 7.216816 25 H 3.396655 3.880654 6.294778 7.497056 8.451991 26 H 2.145454 3.390441 6.854812 8.089277 9.230707 27 H 1.083075 2.140741 6.566203 7.854545 8.916104 28 H 2.155924 1.081906 5.634572 6.969372 7.735564 29 H 5.234430 4.887539 1.084528 2.148521 3.386316 30 H 7.688240 7.339520 2.145119 1.083248 2.149720 31 H 9.344804 8.693587 3.382564 2.145459 1.084168 32 H 9.166381 8.215739 3.865637 3.395628 2.151090 33 H 7.227258 6.121190 3.395934 3.874367 3.396140 34 H 6.306923 5.327900 8.025091 9.045818 9.371776 35 H 6.149816 5.058730 8.371370 9.501968 9.779854 36 H 4.796159 3.910585 7.680177 8.869245 9.380049 37 H 7.082606 5.844827 4.607294 5.213104 4.955203 38 H 7.371320 6.027056 5.462954 6.169927 5.803112 39 H 8.426927 7.107357 6.310386 6.816950 6.341408 16 17 18 19 20 16 C 0.000000 17 C 1.383618 0.000000 18 C 8.390846 7.231267 0.000000 19 O 5.947555 4.909220 3.172736 0.000000 20 C 5.333197 4.445747 4.263235 3.995678 0.000000 21 N 5.619454 4.575342 3.223192 2.963225 1.170675 22 C 4.813266 3.909754 4.521009 1.393269 4.246933 23 H 4.575760 3.441881 5.807213 5.086899 2.974041 24 H 6.786192 5.586009 7.023634 6.718425 5.851426 25 H 8.381850 7.330865 8.259536 8.601198 6.759646 26 H 9.310032 8.266313 7.676232 8.769661 6.271359 27 H 8.878564 7.769520 5.562365 7.151822 4.639586 28 H 7.373573 6.134982 3.471905 4.714923 3.148350 29 H 3.866482 3.400654 7.522441 6.513781 3.617152 30 H 3.397782 3.874430 9.446119 7.921613 5.367352 31 H 2.148740 3.385927 10.032161 7.798897 6.422488 32 H 1.083456 2.140684 8.920526 6.221845 6.168367 33 H 2.153995 1.083319 6.859723 4.303873 4.735455 34 H 8.742515 7.688224 1.094912 3.483379 4.488489 35 H 8.991483 7.792895 1.094724 3.441305 5.247158 36 H 8.813818 7.623013 1.095751 4.074412 4.279561 37 H 4.000919 3.177629 4.853029 2.080055 3.545562 38 H 4.594290 3.592680 5.057785 2.069020 4.770766 39 H 5.226796 4.549659 5.143576 2.045573 5.102208 21 22 23 24 25 21 N 0.000000 22 C 3.471508 0.000000 23 H 3.244204 4.995667 0.000000 24 H 5.708962 6.803173 3.222169 0.000000 25 H 6.902431 8.817471 4.368701 2.476116 0.000000 26 H 6.536762 9.243237 4.868152 4.285359 2.475827 27 H 4.777834 7.860449 4.428633 4.954041 4.291433 28 H 2.767593 5.495823 3.289404 4.298752 4.962509 29 H 4.439008 6.109742 2.336990 5.085317 5.653143 30 H 6.240091 7.179851 4.667127 7.236158 7.839146 31 H 7.009874 6.714421 5.857068 8.239752 9.411557 32 H 6.341354 4.952027 5.536854 7.561306 9.298248 33 H 4.591373 3.230424 3.782317 5.523260 7.532902 34 H 3.548354 4.796143 6.485255 7.998888 9.170967 35 H 4.152149 4.824642 6.486063 7.302053 8.663206 36 H 3.399494 5.356824 5.704662 6.768864 7.710902 37 H 3.025725 1.101191 4.434242 6.681382 8.543360 38 H 4.020389 1.100478 4.844264 6.243562 8.427097 39 H 4.367891 1.096361 6.038962 7.857881 9.905603 26 27 28 29 30 26 H 0.000000 27 H 2.473682 0.000000 28 H 4.290404 2.478495 0.000000 29 H 5.974953 5.765955 5.190820 0.000000 30 H 8.281434 8.151014 7.551526 2.476068 0.000000 31 H 10.189048 9.910101 8.784628 4.282181 2.474347 32 H 10.314098 9.846958 8.210183 4.949868 4.290521 33 H 8.563574 7.982120 6.109391 4.285759 4.957578 34 H 8.438021 6.193827 4.266768 7.969583 9.735982 35 H 8.226873 6.231181 4.140823 8.349804 10.292060 36 H 6.887717 4.687396 2.890107 7.453787 9.529649 37 H 8.898458 7.556674 5.347261 5.221024 6.161538 38 H 9.135922 8.000852 5.647431 6.105125 7.211759 39 H 10.328449 8.887813 6.517349 6.974152 7.785785 31 32 33 34 35 31 H 0.000000 32 H 2.473758 0.000000 33 H 4.291036 2.484376 0.000000 34 H 10.277453 9.236780 7.363113 0.000000 35 H 10.752236 9.448448 7.292352 1.761519 0.000000 36 H 10.370390 9.443821 7.350205 1.762288 1.763146 37 H 5.776571 4.262668 2.757216 5.070879 5.364672 38 H 6.652929 4.683046 2.699083 5.514751 5.236561 39 H 7.040520 5.162667 3.853381 5.250164 5.364615 36 37 38 39 36 H 0.000000 37 H 5.565629 0.000000 38 H 5.826566 1.773398 0.000000 39 H 6.079134 1.774315 1.773266 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2803940 0.2147905 0.1479850 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2043.1012890708 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2043.0702644304 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46713220 A.U. after 5 cycles Convg = 0.3895D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12780243D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041781 0.000022781 -0.000041341 2 16 0.000226291 -0.000021756 -0.000308832 3 7 0.000076016 -0.000010675 -0.000224996 4 6 0.000062293 0.000070666 -0.000124344 5 6 0.000071460 0.000114555 -0.000088954 6 13 -0.000233109 -0.000247512 -0.000024306 7 8 0.000001817 0.000028874 -0.000131499 8 6 0.000219329 0.000027773 -0.000081380 9 6 0.000143214 0.000042219 0.000003426 10 6 -0.000119877 0.000045754 0.000138147 11 6 -0.000291626 0.000041287 0.000177599 12 6 -0.000198904 0.000027472 0.000082685 13 6 0.000100727 0.000208943 0.000009874 14 6 0.000111669 0.000254692 0.000075466 15 6 0.000095685 0.000208804 0.000042075 16 6 0.000066903 0.000116485 -0.000057241 17 6 0.000055488 0.000069427 -0.000124862 18 6 -0.000127051 0.000043180 -0.000120568 19 8 -0.000391766 -0.000301181 0.000163209 20 6 0.000336288 -0.000219746 0.000259038 21 7 0.000170938 -0.000259068 0.000061359 22 6 -0.000318982 -0.000301015 0.000251245 23 1 0.000005059 0.000009882 -0.000005745 24 1 0.000034056 0.000001535 -0.000015308 25 1 0.000023839 0.000003419 -0.000002946 26 1 -0.000015974 0.000004669 0.000017791 27 1 -0.000041049 0.000004405 0.000024253 28 1 -0.000027098 0.000001912 0.000010468 29 1 0.000009938 0.000021003 0.000003025 30 1 0.000011409 0.000027748 0.000012576 31 1 0.000008780 0.000020798 0.000007888 32 1 0.000004452 0.000006930 -0.000006905 33 1 0.000002836 -0.000000143 -0.000016978 34 1 -0.000010422 -0.000000125 -0.000006358 35 1 -0.000020600 0.000010440 -0.000012984 36 1 -0.000001388 0.000007315 -0.000017825 37 1 -0.000019960 -0.000021302 0.000029955 38 1 -0.000032809 -0.000033171 0.000025415 39 1 -0.000029652 -0.000027274 0.000017877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391766 RMS 0.000124415 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000002 Magnitude of corrector gradient = 0.0013438124 Magnitude of analytic gradient = 0.0013457541 Magnitude of difference = 0.0000246835 Angle between gradients (degrees)= 1.0484 Pt 90 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.867215 -1.398307 -0.615105 2 16 0 1.183931 -0.022738 -1.547485 3 7 0 -0.480570 -0.009500 -1.238566 4 6 0 -0.994246 -0.774609 -0.350409 5 6 0 -2.424872 -0.781897 -0.074923 6 13 0 1.225787 2.511138 0.444381 7 8 0 1.741154 1.220326 -0.856057 8 6 0 1.777522 -2.652984 -1.211156 9 6 0 2.306113 -3.751271 -0.548957 10 6 0 2.927267 -3.581736 0.684338 11 6 0 3.016951 -2.320611 1.261369 12 6 0 2.482301 -1.213337 0.614387 13 6 0 -2.908180 -1.654814 0.901583 14 6 0 -4.267640 -1.714079 1.169712 15 6 0 -5.143571 -0.895754 0.467291 16 6 0 -4.664118 -0.011444 -0.497237 17 6 0 -3.309197 0.048066 -0.771183 18 6 0 2.909734 3.223836 1.107797 19 8 0 0.085742 3.562521 -0.298096 20 6 0 -0.203547 0.595638 2.362723 21 7 0 0.345727 1.348718 1.654416 22 6 0 -1.236210 3.362127 -0.689858 23 1 0 -0.390611 -1.473903 0.234812 24 1 0 1.302931 -2.771044 -2.180109 25 1 0 2.242259 -4.734373 -0.999365 26 1 0 3.348708 -4.439244 1.195720 27 1 0 3.501292 -2.193556 2.221747 28 1 0 2.540448 -0.227937 1.057251 29 1 0 -2.213453 -2.273051 1.459560 30 1 0 -4.641953 -2.391176 1.927904 31 1 0 -6.206772 -0.941021 0.674592 32 1 0 -5.352305 0.630319 -1.034281 33 1 0 -2.917126 0.730021 -1.516031 34 1 0 2.748728 3.946601 1.914345 35 1 0 3.466576 3.739839 0.319070 36 1 0 3.562444 2.438131 1.504417 37 1 0 -1.792984 2.727174 0.016866 38 1 0 -1.297416 2.883120 -1.678725 39 1 0 -1.756894 4.324813 -0.754131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796774 0.000000 3 N 2.798139 1.692977 0.000000 4 C 2.940582 2.596681 1.279874 0.000000 5 C 4.369642 3.970922 2.393945 1.456927 0.000000 6 Al 4.100939 3.223323 3.478158 4.044301 4.943791 7 O 2.632714 1.527671 2.568043 3.423136 4.687733 8 C 1.391954 2.717289 3.476742 3.457148 4.738365 9 C 2.394461 4.019739 4.716143 4.448854 5.605721 10 C 2.753111 4.548265 5.298280 4.932436 6.087772 11 C 2.386146 4.065691 4.880939 4.591040 5.810917 12 C 1.387154 2.788724 3.696115 3.634514 4.974097 13 C 5.017025 5.040533 3.630507 2.450589 1.396114 14 C 6.397009 6.321662 4.800759 3.729407 2.411197 15 C 7.111629 6.697668 5.043706 4.230864 2.774578 16 C 6.677993 5.941618 4.248722 3.751258 2.405445 17 C 5.376950 4.560247 2.867558 2.492557 1.398444 18 C 5.041769 4.535324 5.239661 5.775378 6.775157 19 O 5.280526 3.952350 3.736914 4.469878 5.022644 20 C 4.139002 4.194902 3.662269 3.140679 3.574074 21 N 3.874506 3.582687 3.301040 3.213000 3.899533 22 C 5.683183 4.248519 3.498563 4.157686 4.354767 23 H 2.413681 2.785972 2.079281 1.093559 2.170951 24 H 2.156864 2.822687 3.419577 3.551138 4.720703 25 H 3.379002 4.860041 5.458520 5.155176 6.185368 26 H 3.836823 5.631781 6.341274 5.889085 6.951616 27 H 3.369029 4.928460 5.709561 5.370219 6.510522 28 H 2.149368 2.943959 3.800663 3.843751 5.122802 29 H 4.660608 5.064429 3.925102 2.647221 2.150088 30 H 7.058467 7.185314 5.745956 4.594536 3.393603 31 H 8.189121 7.771960 6.108788 5.314955 3.858738 32 H 7.510825 6.588796 4.917814 4.629706 3.388890 33 H 5.313320 4.169688 2.561383 2.705560 2.145926 34 H 5.978564 5.494407 6.001662 6.436520 7.285741 35 H 5.461793 4.780322 5.662485 6.381800 7.437102 36 H 4.699407 4.585554 5.464505 5.875841 6.979316 37 H 5.551220 4.344104 3.284498 3.610452 3.566691 38 H 5.429254 3.823391 3.037800 3.903244 4.156403 39 H 6.775514 5.308395 4.544222 5.171917 5.194806 6 7 8 9 10 6 Al 0.000000 7 O 1.903402 0.000000 8 C 5.450997 3.889723 0.000000 9 C 6.432075 5.013009 1.387137 0.000000 10 C 6.330539 5.180683 2.403620 1.391256 0.000000 11 C 5.217426 4.318494 2.785684 2.414407 1.389764 12 C 3.934392 2.938404 2.429384 2.797414 2.410851 13 C 5.886753 5.742127 5.236011 5.804140 6.149200 14 C 6.968235 6.987136 6.564606 7.093532 7.449188 15 C 7.223307 7.323147 7.335296 8.042669 8.508820 16 C 6.476190 6.532497 6.998724 7.910315 8.471848 17 C 5.301923 5.185310 5.776154 6.783513 7.361214 18 C 1.945183 3.039137 6.418446 7.194533 6.818756 19 O 1.719413 2.921915 6.506020 7.647518 7.751119 20 C 3.064665 3.812170 5.220229 5.802749 5.483559 21 N 1.894706 2.875095 5.125929 5.891336 5.649315 22 C 2.841146 3.671462 6.748028 7.947851 8.212197 23 H 4.305486 3.604620 2.860394 3.615663 3.956431 24 H 5.898758 4.228024 1.085378 2.151249 3.391274 25 H 7.457550 5.977464 2.143133 1.083252 2.152362 26 H 7.306101 6.230951 3.384140 2.145743 1.083718 27 H 5.520063 4.921946 3.868756 3.395840 2.149459 28 H 3.099431 2.529245 3.407136 3.879266 3.396566 29 H 5.978915 5.762350 4.817151 5.161952 5.361028 30 H 7.788703 7.844580 7.150657 7.500688 7.762536 31 H 8.198374 8.377579 8.380681 9.047861 9.508109 32 H 6.999658 7.120184 7.851483 8.836584 9.447029 33 H 4.917247 4.730278 5.794600 6.949779 7.588794 34 H 2.557478 4.015334 7.366581 8.094504 7.630246 35 H 2.558621 3.271995 6.786949 7.629998 7.350492 36 H 2.566900 3.220557 6.039845 6.641039 6.108582 37 H 3.056538 3.939888 6.572872 7.687197 7.907505 38 H 3.318509 3.560137 6.349985 7.633933 8.076284 39 H 3.690831 4.678094 7.835216 9.042856 9.301831 11 12 13 14 15 11 C 0.000000 12 C 1.389422 0.000000 13 C 5.973266 5.416149 0.000000 14 C 7.310372 6.791232 1.386916 0.000000 15 C 8.321952 7.633900 2.400366 1.389354 0.000000 16 C 8.211197 7.331545 2.782207 2.415549 1.393626 17 C 7.054221 6.087067 2.420488 2.791208 2.406147 18 C 5.547610 4.484936 7.595516 8.712149 9.068462 19 O 6.755380 5.420788 6.133790 6.996349 6.914315 20 C 4.482086 3.680061 3.809790 4.824408 5.497340 21 N 4.555644 3.494385 4.491756 5.558670 6.048084 22 C 7.361398 6.038481 5.522486 6.198018 5.893727 23 H 3.658170 2.909570 2.610645 3.995382 4.793635 24 H 3.870985 3.409777 5.336314 6.585570 7.216843 25 H 3.396662 3.880659 6.294784 7.497056 8.452015 26 H 2.145455 3.390440 6.854795 8.089250 9.230695 27 H 1.083076 2.140742 6.566156 7.854487 8.916056 28 H 2.155924 1.081907 5.634514 6.969313 7.735514 29 H 5.234373 4.887476 1.084528 2.148521 3.386316 30 H 7.688176 7.339457 2.145118 1.083248 2.149720 31 H 9.344765 8.693548 3.382564 2.145460 1.084168 32 H 9.166375 8.215730 3.865636 3.395627 2.151090 33 H 7.227280 6.121204 3.395935 3.874368 3.396141 34 H 6.306844 5.327836 8.025094 9.045838 9.371806 35 H 6.149728 5.058652 8.371326 9.501942 9.779842 36 H 4.796067 3.910508 7.680142 8.869221 9.380039 37 H 7.082683 5.844889 4.607407 5.213224 4.955293 38 H 7.371346 6.027071 5.463093 6.170094 5.803291 39 H 8.426951 7.107371 6.310530 6.817128 6.341591 16 17 18 19 20 16 C 0.000000 17 C 1.383618 0.000000 18 C 8.390852 7.231264 0.000000 19 O 5.947609 4.909257 3.172724 0.000000 20 C 5.333348 4.445926 4.263189 3.995752 0.000000 21 N 5.619448 4.575335 3.223196 2.963245 1.170696 22 C 4.813381 3.909844 4.521011 1.393267 4.247128 23 H 4.575756 3.441883 5.807162 5.086892 2.974222 24 H 6.786245 5.586070 7.023584 6.718450 5.851611 25 H 8.381899 7.330924 8.259464 8.601209 6.759780 26 H 9.310043 8.266339 7.676146 8.769645 6.271400 27 H 8.878536 7.769508 5.562280 7.151784 4.639538 28 H 7.373538 6.134956 3.471838 4.714882 3.148339 29 H 3.866481 3.400655 7.522403 6.513797 3.617292 30 H 3.397782 3.874430 9.446105 7.921659 5.367455 31 H 2.148739 3.385927 10.032167 7.798958 6.422602 32 H 1.083456 2.140684 8.920544 6.221907 6.168512 33 H 2.153995 1.083319 6.859729 4.303909 4.735641 34 H 8.742547 7.688243 1.094912 3.483375 4.488421 35 H 8.991477 7.792876 1.094724 3.441275 5.247124 36 H 8.813816 7.623005 1.095751 4.074404 4.279504 37 H 4.000967 3.177663 4.853078 2.080052 3.545814 38 H 4.594463 3.592829 5.057757 2.069021 4.770998 39 H 5.226957 4.549780 5.143573 2.045571 5.102392 21 22 23 24 25 21 N 0.000000 22 C 3.471594 0.000000 23 H 3.244172 4.995722 0.000000 24 H 5.708963 6.803225 3.222189 0.000000 25 H 6.902418 8.817531 4.368737 2.476117 0.000000 26 H 6.536727 9.243282 4.868172 4.285361 2.475829 27 H 4.777777 7.860469 4.428624 4.954050 4.291442 28 H 2.767534 5.495825 3.289368 4.298761 4.962515 29 H 4.438984 6.109847 2.336963 5.085287 5.653122 30 H 6.240076 7.179990 4.667104 7.236139 7.839123 31 H 7.009865 6.714558 5.857056 8.239778 9.411577 32 H 6.341353 4.952134 5.536854 7.561372 9.298308 33 H 4.591375 3.230483 3.782329 5.523345 7.532981 34 H 3.548376 4.796166 6.485225 7.998852 9.170907 35 H 4.152144 4.824603 6.485992 7.301976 8.663111 36 H 3.399498 5.356836 5.704607 6.768799 7.710812 37 H 3.025855 1.101191 4.434321 6.681452 8.543454 38 H 4.020465 1.100477 4.844333 6.243618 8.427160 39 H 4.367981 1.096361 6.039027 7.857934 9.905666 26 27 28 29 30 26 H 0.000000 27 H 2.473687 0.000000 28 H 4.290404 2.478494 0.000000 29 H 5.974918 5.765896 5.190753 0.000000 30 H 8.281385 8.150940 7.551458 2.476068 0.000000 31 H 10.189031 9.910047 8.784576 4.282181 2.474348 32 H 10.314116 9.846936 8.210155 4.949867 4.290520 33 H 8.563619 7.982128 6.109384 4.285760 4.957579 34 H 8.437938 6.193737 4.266703 7.969576 9.736003 35 H 8.226773 6.231096 4.140757 8.349748 10.292032 36 H 6.887616 4.687304 2.890043 7.453740 9.529621 37 H 8.898553 7.556748 5.347309 5.221151 6.161671 38 H 9.135969 8.000870 5.647428 6.105248 7.211927 39 H 10.328494 8.887829 6.517344 6.974287 7.785974 31 32 33 34 35 31 H 0.000000 32 H 2.473756 0.000000 33 H 4.291036 2.484375 0.000000 34 H 10.277490 9.236820 7.363135 0.000000 35 H 10.752232 9.448456 7.292341 1.761521 0.000000 36 H 10.370384 9.443830 7.350209 1.762288 1.763146 37 H 5.776658 4.262684 2.757188 5.070954 5.364680 38 H 6.653114 4.683219 2.699215 5.514746 5.236484 39 H 7.040716 5.162824 3.853461 5.250183 5.364567 36 37 38 39 36 H 0.000000 37 H 5.565696 0.000000 38 H 5.826547 1.773396 0.000000 39 H 6.079142 1.774314 1.773266 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2803920 0.2147894 0.1479851 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2043.0968557788 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2043.0658314956 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46713217 A.U. after 5 cycles Convg = 0.5085D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12778293D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042013 0.000022429 -0.000041169 2 16 0.000226025 -0.000021928 -0.000308116 3 7 0.000076160 -0.000011003 -0.000224421 4 6 0.000061851 0.000069663 -0.000125451 5 6 0.000071120 0.000114891 -0.000089063 6 13 -0.000232370 -0.000247680 -0.000023852 7 8 0.000001382 0.000029055 -0.000131550 8 6 0.000219751 0.000028921 -0.000081061 9 6 0.000143581 0.000042114 0.000004434 10 6 -0.000120282 0.000046328 0.000137890 11 6 -0.000292075 0.000040123 0.000177004 12 6 -0.000199270 0.000027665 0.000081325 13 6 0.000100402 0.000208872 0.000010355 14 6 0.000111867 0.000255177 0.000075558 15 6 0.000095685 0.000208515 0.000042157 16 6 0.000067357 0.000116747 -0.000057754 17 6 0.000056001 0.000069204 -0.000124196 18 6 -0.000127257 0.000043524 -0.000120041 19 8 -0.000391805 -0.000300618 0.000162929 20 6 0.000356527 -0.000191938 0.000229453 21 7 0.000151156 -0.000286215 0.000089280 22 6 -0.000319129 -0.000301664 0.000251621 23 1 0.000005288 0.000010161 -0.000005170 24 1 0.000034391 0.000001874 -0.000014327 25 1 0.000023977 0.000004329 -0.000002278 26 1 -0.000015955 0.000004611 0.000017782 27 1 -0.000041392 0.000004015 0.000023075 28 1 -0.000027201 0.000001087 0.000009916 29 1 0.000009634 0.000021029 0.000003004 30 1 0.000011153 0.000027482 0.000012866 31 1 0.000008761 0.000020670 0.000007900 32 1 0.000004573 0.000006887 -0.000006906 33 1 0.000003112 -0.000000104 -0.000016959 34 1 -0.000010416 -0.000000316 -0.000006701 35 1 -0.000020578 0.000010521 -0.000012766 36 1 -0.000001453 0.000007216 -0.000017793 37 1 -0.000020216 -0.000021526 0.000030228 38 1 -0.000032579 -0.000033053 0.000025119 39 1 -0.000029788 -0.000027065 0.000017680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391805 RMS 0.000124429 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000004 Magnitude of corrector gradient = 0.0013462515 Magnitude of analytic gradient = 0.0013459071 Magnitude of difference = 0.0000383138 Angle between gradients (degrees)= 1.6308 Pt 90 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17231 NET REACTION COORDINATE UP TO THIS POINT = 8.44302 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.868060 -1.397857 -0.615926 2 16 0 1.185628 -0.022900 -1.549795 3 7 0 -0.479268 -0.009701 -1.242417 4 6 0 -0.992999 -0.773202 -0.352898 5 6 0 -2.423446 -0.779606 -0.076697 6 13 0 1.223724 2.508947 0.444175 7 8 0 1.741171 1.220760 -0.858017 8 6 0 1.781928 -2.652408 -1.212770 9 6 0 2.308991 -3.750420 -0.548865 10 6 0 2.924853 -3.580813 0.687094 11 6 0 3.011097 -2.319809 1.264907 12 6 0 2.478313 -1.212792 0.616013 13 6 0 -2.906172 -1.650626 0.901800 14 6 0 -4.265410 -1.708968 1.171228 15 6 0 -5.141656 -0.891571 0.468132 16 6 0 -4.662767 -0.009111 -0.498394 17 6 0 -3.308074 0.049445 -0.773678 18 6 0 2.907200 3.224723 1.105385 19 8 0 0.079854 3.557994 -0.295640 20 6 0 -0.196697 0.591434 2.367525 21 7 0 0.348545 1.344112 1.655689 22 6 0 -1.242606 3.356073 -0.684804 23 1 0 -0.389372 -1.471494 0.233532 24 1 0 1.311112 -2.770613 -2.183557 25 1 0 2.247972 -4.733402 -0.999936 26 1 0 3.344890 -4.438149 1.199929 27 1 0 3.491442 -2.192592 2.227282 28 1 0 2.533958 -0.227633 1.059624 29 1 0 -2.211140 -2.268041 1.460308 30 1 0 -4.639293 -2.384603 1.930941 31 1 0 -6.204691 -0.936077 0.676461 32 1 0 -5.351217 0.631959 -1.035927 33 1 0 -2.916401 0.730002 -1.520020 34 1 0 2.746275 3.946539 1.912790 35 1 0 3.461666 3.742365 0.316041 36 1 0 3.562111 2.439900 1.500149 37 1 0 -1.797760 2.722067 0.024046 38 1 0 -1.305195 2.875233 -1.672701 39 1 0 -1.763975 4.318333 -0.749899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796756 0.000000 3 N 2.798109 1.693084 0.000000 4 C 2.940244 2.596523 1.279882 0.000000 5 C 4.369213 3.970898 2.394052 1.456882 0.000000 6 Al 4.099036 3.222982 3.476832 4.040011 4.938393 7 O 2.632843 1.527702 2.567517 3.421507 4.685718 8 C 1.391955 2.717254 3.478186 3.459915 4.741647 9 C 2.394466 4.019728 4.716819 4.450322 5.607552 10 C 2.753175 4.548332 5.297536 4.930905 6.085593 11 C 2.386223 4.065793 4.879130 4.587163 5.805720 12 C 1.387203 2.788835 3.694384 3.630707 4.969380 13 C 5.016041 5.040102 3.630449 2.450382 1.396122 14 C 6.396105 6.321440 4.800840 3.729248 2.411195 15 C 7.111091 6.697846 5.043960 4.230775 2.774534 16 C 6.677883 5.942167 4.249145 3.751293 2.405421 17 C 5.376982 4.560806 2.867989 2.492665 1.398455 18 C 5.040930 4.534407 5.238496 5.772482 6.771097 19 O 5.278326 3.952017 3.733290 4.462460 5.012905 20 C 4.137811 4.199241 3.670544 3.145954 3.579438 21 N 3.871376 3.583930 3.304104 3.212036 3.898111 22 C 5.681622 4.249939 3.496005 4.150105 4.343732 23 H 2.413089 2.785552 2.079265 1.093561 2.170808 24 H 2.156877 2.822646 3.422549 3.556669 4.727568 25 H 3.379003 4.860016 5.459852 5.158075 6.189267 26 H 3.836891 5.631857 6.340377 5.887307 6.948986 27 H 3.369096 4.928555 5.707045 5.364905 6.503134 28 H 2.149492 2.944313 3.798213 3.838267 5.115834 29 H 4.659167 5.063537 3.924819 2.646909 2.150092 30 H 7.057324 7.184905 5.745969 4.594343 3.393612 31 H 8.188578 7.772189 6.109070 5.314870 3.858697 32 H 7.510960 6.589632 4.918360 4.629803 3.388877 33 H 5.313778 4.170658 2.562000 2.705785 2.145951 34 H 5.977310 5.493775 6.000941 6.433620 7.281518 35 H 5.461687 4.779007 5.660190 6.378233 7.432159 36 H 4.698507 4.584236 5.463970 5.874252 6.977002 37 H 5.551718 4.348841 3.287082 3.606470 3.558559 38 H 5.426381 3.823411 3.031525 3.892354 4.141927 39 H 6.773806 5.309076 4.541468 5.164856 5.184311 6 7 8 9 10 6 Al 0.000000 7 O 1.903386 0.000000 8 C 5.449462 3.889593 0.000000 9 C 6.429899 5.013045 1.387154 0.000000 10 C 6.327561 5.181078 2.403684 1.391275 0.000000 11 C 5.213941 4.319160 2.785742 2.414408 1.389762 12 C 3.931267 2.939101 2.429381 2.797350 2.410804 13 C 5.879414 5.739303 5.239585 5.806159 6.145939 14 C 6.960604 6.984279 6.568395 7.095703 7.445675 15 C 7.216797 7.320787 7.339073 8.044839 8.505794 16 C 6.471462 6.530875 7.002245 7.912354 8.469617 17 C 5.298067 5.184011 5.779354 6.785347 7.359484 18 C 1.945155 3.038164 6.417223 7.193540 6.818402 19 O 1.719379 2.922140 6.504404 7.645004 7.747409 20 C 3.064919 3.815168 5.220726 5.799612 5.474995 21 N 1.894874 2.876341 5.123945 5.887075 5.641846 22 C 2.841654 3.673212 6.747473 7.945726 8.207935 23 H 4.300041 3.602627 2.863719 3.617570 3.954622 24 H 5.897997 4.227655 1.085389 2.151280 3.391345 25 H 7.455613 5.977377 2.143137 1.083256 2.152371 26 H 7.302920 6.231396 3.384204 2.145772 1.083723 27 H 5.516021 4.922752 3.868828 3.395881 2.149502 28 H 3.095862 2.530553 3.407178 3.879159 3.396380 29 H 5.970798 5.759090 4.820547 5.163895 5.357206 30 H 7.780248 7.841380 7.154489 7.502902 7.758503 31 H 8.191672 8.375159 8.384573 9.050123 9.504910 32 H 6.995973 7.119010 7.854941 8.838624 9.445083 33 H 4.915622 4.729912 5.797361 6.951407 7.587802 34 H 2.557668 4.014658 7.365133 8.092845 7.628581 35 H 2.558539 3.270628 6.786155 7.630108 7.352196 36 H 2.566691 3.219173 6.038260 6.639942 6.108694 37 H 3.057989 3.944108 6.574865 7.686788 7.903733 38 H 3.318246 3.561086 6.347966 7.630506 8.071088 39 H 3.691346 4.678963 7.834469 9.040699 9.297664 11 12 13 14 15 11 C 0.000000 12 C 1.389391 0.000000 13 C 5.966047 5.409810 0.000000 14 C 7.302702 6.784707 1.386912 0.000000 15 C 8.315173 7.628170 2.400338 1.389348 0.000000 16 C 8.205897 7.327057 2.782219 2.415583 1.393643 17 C 7.049902 6.083318 2.420535 2.791266 2.406164 18 C 5.547799 4.484972 7.589846 8.705859 9.062784 19 O 6.751004 5.417021 6.122086 6.983832 6.902619 20 C 4.470016 3.671336 3.810044 4.824666 5.500874 21 N 4.546010 3.486344 4.486645 5.553790 6.045732 22 C 7.356017 6.034226 5.509246 6.183594 5.879994 23 H 3.653295 2.904623 2.610163 3.994914 4.793282 24 H 3.871057 3.409803 5.344089 6.593881 7.224989 25 H 3.396661 3.880598 6.299628 7.502353 8.457038 26 H 2.145461 3.390404 6.850907 8.084919 9.226874 27 H 1.083089 2.140707 6.555921 7.843335 8.906046 28 H 2.155691 1.081862 5.625374 6.959757 7.726949 29 H 5.226148 4.880303 1.084528 2.148524 3.386297 30 H 7.679600 7.332291 2.145125 1.083252 2.149726 31 H 9.337651 8.687622 3.382541 2.145452 1.084170 32 H 9.161609 8.211794 3.865647 3.395652 2.151105 33 H 7.224431 6.118826 3.395984 3.874431 3.396175 34 H 6.305315 5.326550 8.018760 9.038717 9.365565 35 H 6.152504 5.060686 8.365215 9.495055 9.773108 36 H 4.797268 3.911327 7.676530 8.865178 9.376531 37 H 7.077100 5.841090 4.595592 5.199941 4.943403 38 H 7.365349 6.022050 5.447438 6.153511 5.787090 39 H 8.421738 7.103243 6.297713 6.802665 6.327355 16 17 18 19 20 16 C 0.000000 17 C 1.383619 0.000000 18 C 8.386548 7.227926 0.000000 19 O 5.937828 4.900663 3.172984 0.000000 20 C 5.340405 4.454389 4.261618 3.996174 0.000000 21 N 5.620012 4.576992 3.222771 2.963301 1.170694 22 C 4.801740 3.899724 4.521385 1.393241 4.248984 23 H 4.575607 3.441882 5.803617 5.078971 2.974344 24 H 6.793593 5.592618 7.022016 6.717998 5.855699 25 H 8.386226 7.334608 8.258252 8.599071 6.757965 26 H 9.307161 8.264112 7.675944 8.765585 6.261216 27 H 8.870627 7.763113 5.563029 7.146559 4.623077 28 H 7.366684 6.129202 3.472775 4.710662 3.136552 29 H 3.866491 3.400691 7.516238 6.501899 3.613533 30 H 3.397820 3.874492 9.439048 7.908379 5.365077 31 H 2.148739 3.385933 10.026105 7.786986 6.425650 32 H 1.083456 2.140685 8.916788 6.213392 6.176909 33 H 2.154020 1.083325 6.857894 4.298161 4.746472 34 H 8.738128 7.685024 1.094905 3.483954 4.486045 35 H 8.985726 7.788102 1.094737 3.441627 5.246005 36 H 8.811382 7.621287 1.095762 4.074446 4.277594 37 H 3.992560 3.171801 4.853721 2.080002 3.548929 38 H 4.579490 3.578386 5.058080 2.069014 4.771575 39 H 5.214692 4.539627 5.143728 2.045525 5.105337 21 22 23 24 25 21 N 0.000000 22 C 3.472414 0.000000 23 H 3.239550 4.987659 0.000000 24 H 5.709405 6.804706 3.228262 0.000000 25 H 6.899010 8.816068 4.372308 2.476127 0.000000 26 H 6.528425 9.238356 4.866177 4.285430 2.475845 27 H 4.765794 7.853606 4.422187 4.954135 4.291488 28 H 2.757119 5.490757 3.282603 4.298876 4.962412 29 H 4.431456 6.096738 2.336302 5.092798 5.658135 30 H 6.233586 7.164841 4.666561 7.244682 7.844827 31 H 7.007357 6.700588 5.856688 8.248183 9.416873 32 H 6.343442 4.942142 5.536782 7.568434 9.302477 33 H 4.595882 3.224193 3.782513 5.528694 7.535916 34 H 3.547934 4.796594 6.481301 7.997493 9.169169 35 H 4.151842 4.825047 6.482408 7.300120 8.662764 36 H 3.398817 5.357117 5.702416 6.766546 7.709323 37 H 3.027812 1.101194 4.428701 6.686414 8.544033 38 H 4.019623 1.100484 4.833889 6.243526 8.424306 39 H 4.369850 1.096361 6.031481 7.859052 9.904148 26 27 28 29 30 26 H 0.000000 27 H 2.473754 0.000000 28 H 4.290191 2.478158 0.000000 29 H 5.970480 5.754423 5.180711 0.000000 30 H 8.276388 8.138399 7.541037 2.476087 0.000000 31 H 10.184940 9.899438 8.775688 4.282171 2.474352 32 H 10.311514 9.839677 8.204037 4.949876 4.290546 33 H 8.562224 7.977737 6.105575 4.285792 4.957646 34 H 8.436202 6.192181 4.265757 7.962518 9.727810 35 H 8.228955 6.235178 4.144205 8.343563 10.284608 36 H 6.888024 4.689744 2.892558 7.449612 9.524938 37 H 8.893719 7.548760 5.341997 5.209117 6.147245 38 H 9.130216 7.993775 5.642027 6.090135 7.195020 39 H 10.323676 8.881169 6.512481 6.961701 7.770694 31 32 33 34 35 31 H 0.000000 32 H 2.473748 0.000000 33 H 4.291061 2.484409 0.000000 34 H 10.270747 9.233134 7.361806 0.000000 35 H 10.745053 9.442952 7.288702 1.761556 0.000000 36 H 10.366586 9.441809 7.349578 1.762334 1.763127 37 H 5.764434 4.256660 2.757502 5.070990 5.365429 38 H 6.636995 4.669910 2.687250 5.515238 5.237363 39 H 7.025900 5.151647 3.846724 5.250762 5.364260 36 37 38 39 36 H 0.000000 37 H 5.566572 0.000000 38 H 5.826420 1.773423 0.000000 39 H 6.079344 1.774316 1.773297 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2806411 0.2148309 0.1481598 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2043.4708361253 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2043.4397784534 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46719643 A.U. after 9 cycles Convg = 0.7101D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12664875D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 114 vectors produced by pass 0 Test12= 3.68D-10 1.00D-07 XBig12= 1.24D-01 9.64D-02. AX will form 114 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 1 Test12= 3.68D-10 1.00D-07 XBig12= 3.98D-02 3.48D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 2 Test12= 3.68D-10 1.00D-07 XBig12= 7.48D-04 5.89D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 3 Test12= 3.68D-10 1.00D-07 XBig12= 8.08D-06 3.62D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 4 Test12= 3.68D-10 1.00D-07 XBig12= 7.65D-08 3.49D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 64 vectors produced by pass 5 Test12= 3.68D-10 1.00D-07 XBig12= 6.21D-10 2.25D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 6 Test12= 3.68D-10 1.00D-07 XBig12= 3.98D-12 1.93D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 638 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043272 0.000046201 -0.000013989 2 16 0.000225381 -0.000021720 -0.000262540 3 7 0.000095326 -0.000025764 -0.000187583 4 6 0.000030679 0.000084870 -0.000104269 5 6 0.000076800 0.000105554 -0.000072785 6 13 -0.000203617 -0.000208736 -0.000043199 7 8 -0.000039577 -0.000011037 -0.000113677 8 6 0.000183810 0.000052015 -0.000066576 9 6 0.000139050 0.000048350 0.000017035 10 6 -0.000125033 0.000036098 0.000123329 11 6 -0.000261535 0.000032139 0.000167567 12 6 -0.000218156 0.000028108 0.000032055 13 6 0.000111447 0.000213857 -0.000003914 14 6 0.000133693 0.000261198 0.000060926 15 6 0.000081832 0.000213958 0.000032688 16 6 0.000137785 0.000107227 -0.000054512 17 6 0.000045913 0.000057659 -0.000119568 18 6 -0.000149930 0.000033721 -0.000118825 19 8 -0.000378448 -0.000287036 0.000146553 20 6 0.000309092 -0.000237274 0.000225264 21 7 0.000165365 -0.000241577 0.000019564 22 6 -0.000316805 -0.000326161 0.000271236 23 1 0.000006871 0.000008530 -0.000011197 24 1 0.000030107 -0.000000079 -0.000010871 25 1 0.000020628 0.000004444 -0.000002349 26 1 -0.000013224 -0.000002447 0.000017232 27 1 -0.000042478 0.000002418 0.000015481 28 1 -0.000030734 0.000000771 0.000003079 29 1 0.000018174 0.000016502 0.000007809 30 1 0.000013881 0.000027109 0.000011928 31 1 0.000004011 0.000020305 0.000007844 32 1 0.000003169 0.000009240 -0.000008651 33 1 0.000008695 0.000006210 -0.000015835 34 1 -0.000012282 0.000004331 -0.000002792 35 1 -0.000020774 0.000011308 -0.000009332 36 1 -0.000003390 0.000006485 -0.000016059 37 1 -0.000011439 -0.000016612 0.000029681 38 1 -0.000032265 -0.000032137 0.000029723 39 1 -0.000025293 -0.000028028 0.000019528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378448 RMS 0.000119751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.867980 -1.397813 -0.615897 2 16 0 1.185598 -0.022927 -1.549739 3 7 0 -0.479215 -0.009717 -1.242318 4 6 0 -0.992974 -0.773190 -0.352814 5 6 0 -2.423359 -0.779581 -0.076651 6 13 0 1.223738 2.508999 0.444094 7 8 0 1.741045 1.220685 -0.857922 8 6 0 1.781743 -2.652360 -1.212702 9 6 0 2.308882 -3.750371 -0.548849 10 6 0 2.924839 -3.580806 0.687060 11 6 0 3.011140 -2.319790 1.264840 12 6 0 2.478269 -1.212777 0.615964 13 6 0 -2.906063 -1.650605 0.901797 14 6 0 -4.265303 -1.708925 1.171185 15 6 0 -5.141555 -0.891525 0.468088 16 6 0 -4.662575 -0.009077 -0.498414 17 6 0 -3.307930 0.049465 -0.773682 18 6 0 2.907092 3.224702 1.105452 19 8 0 0.079878 3.558045 -0.295719 20 6 0 -0.196718 0.591334 2.367325 21 7 0 0.348472 1.344072 1.655488 22 6 0 -1.242632 3.355901 -0.684605 23 1 0 -0.389358 -1.471566 0.233520 24 1 0 1.310828 -2.770598 -2.183435 25 1 0 2.247782 -4.733349 -0.999922 26 1 0 3.344914 -4.438166 1.199841 27 1 0 3.491523 -2.192556 2.227182 28 1 0 2.533897 -0.227608 1.059546 29 1 0 -2.211016 -2.268006 1.460327 30 1 0 -4.639183 -2.384568 1.930892 31 1 0 -6.204600 -0.936013 0.676392 32 1 0 -5.351013 0.632013 -1.035956 33 1 0 -2.916195 0.730074 -1.519954 34 1 0 2.746076 3.946502 1.912865 35 1 0 3.461670 3.742382 0.316214 36 1 0 3.561940 2.439857 1.500276 37 1 0 -1.797560 2.721954 0.024451 38 1 0 -1.305350 2.874924 -1.672421 39 1 0 -1.764090 4.318107 -0.749741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796669 0.000000 3 N 2.797953 1.693010 0.000000 4 C 2.940140 2.596479 1.279866 0.000000 5 C 4.369049 3.970779 2.393985 1.456814 0.000000 6 Al 4.099001 3.222961 3.476775 4.040005 4.938345 7 O 2.632721 1.527646 2.567334 3.421335 4.685478 8 C 1.391941 2.717149 3.477984 3.459732 4.741392 9 C 2.394456 4.019625 4.716660 4.450201 5.607376 10 C 2.753199 4.548267 5.297430 4.930852 6.085502 11 C 2.386216 4.065715 4.879023 4.587124 5.805654 12 C 1.387145 2.788730 3.694223 3.630606 4.969239 13 C 5.015853 5.039945 3.630335 2.450268 1.396083 14 C 6.395905 6.321260 4.800704 3.729116 2.411126 15 C 7.110902 6.697682 5.043856 4.230674 2.774502 16 C 6.677615 5.941936 4.248987 3.751139 2.405338 17 C 5.376761 4.560625 2.867882 2.492571 1.398440 18 C 5.040877 4.534388 5.238374 5.772365 6.770919 19 O 5.278291 3.952031 3.733305 4.462496 5.012902 20 C 4.137547 4.198989 3.670230 3.145648 3.579155 21 N 3.871179 3.583706 3.303800 3.211783 3.897852 22 C 5.681411 4.249851 3.495888 4.149917 4.343493 23 H 2.412990 2.785508 2.079225 1.093558 2.170762 24 H 2.156880 2.822578 3.422341 3.556447 4.727245 25 H 3.378982 4.859898 5.459667 5.157917 6.189044 26 H 3.836923 5.631800 6.340289 5.887279 6.948931 27 H 3.369066 4.928460 5.706924 5.364857 6.503074 28 H 2.149403 2.944176 3.798013 3.838130 5.115662 29 H 4.658985 5.063384 3.924703 2.646805 2.150069 30 H 7.057123 7.184721 5.745826 4.594202 3.393536 31 H 8.188396 7.772028 6.108969 5.314774 3.858670 32 H 7.510693 6.589401 4.918213 4.629663 3.388809 33 H 5.313525 4.170444 2.561882 2.705697 2.145942 34 H 5.977240 5.493732 6.000779 6.433451 7.281283 35 H 5.461711 4.779105 5.660198 6.378232 7.432096 36 H 4.698446 4.584201 5.463806 5.874083 6.976767 37 H 5.551461 4.348756 3.287060 3.606345 3.558454 38 H 5.426099 3.823272 3.031277 3.892002 4.141477 39 H 6.773595 5.308977 4.541321 5.164638 5.184025 6 7 8 9 10 6 Al 0.000000 7 O 1.903315 0.000000 8 C 5.449401 3.889473 0.000000 9 C 6.429867 5.012920 1.387157 0.000000 10 C 6.327599 5.180990 2.403700 1.391268 0.000000 11 C 5.213985 4.319054 2.785719 2.414373 1.389762 12 C 3.931285 2.938976 2.429314 2.797296 2.410817 13 C 5.879375 5.739035 5.239288 5.805948 6.145827 14 C 6.960539 6.983989 6.568085 7.095486 7.445566 15 C 7.216723 7.320513 7.338777 8.044636 8.505697 16 C 6.471299 6.530537 7.001885 7.912082 8.469442 17 C 5.297953 5.183725 5.779046 6.785122 7.359350 18 C 1.945072 3.038188 6.417172 7.193484 6.818380 19 O 1.719371 2.922123 6.504332 7.644965 7.747442 20 C 3.064956 3.814870 5.220388 5.799354 5.474866 21 N 1.894893 2.876059 5.123694 5.886905 5.641803 22 C 2.841511 3.673080 6.747216 7.945488 8.207751 23 H 4.300153 3.602510 2.863479 3.617396 3.954553 24 H 5.897935 4.227577 1.085387 2.151264 3.391343 25 H 7.455565 5.977245 2.143124 1.083257 2.152363 26 H 7.302988 6.231322 3.384223 2.145773 1.083731 27 H 5.516056 4.922627 3.868794 3.395847 2.149499 28 H 3.095855 2.530385 3.407090 3.879101 3.396398 29 H 5.970766 5.758822 4.820262 5.163687 5.357087 30 H 7.780193 7.841087 7.154173 7.502675 7.758384 31 H 8.191598 8.374888 8.384283 9.049928 9.504825 32 H 6.995783 7.118674 7.854588 8.838357 9.444911 33 H 4.915395 4.729574 5.797058 6.951177 7.587639 34 H 2.557580 4.014652 7.365058 8.092776 7.628559 35 H 2.558500 3.270795 6.786196 7.630112 7.352197 36 H 2.566611 3.219183 6.038213 6.639879 6.108649 37 H 3.057727 3.943871 6.574589 7.686517 7.903474 38 H 3.318105 3.560960 6.347625 7.630178 8.070817 39 H 3.691237 4.678856 7.834199 9.040454 9.297488 11 12 13 14 15 11 C 0.000000 12 C 1.389413 0.000000 13 C 5.965978 5.409660 0.000000 14 C 7.302640 6.784555 1.386905 0.000000 15 C 8.315118 7.628026 2.400361 1.389354 0.000000 16 C 8.205752 7.326827 2.782183 2.415548 1.393651 17 C 7.049794 6.083130 2.420530 2.791237 2.406166 18 C 5.547759 4.484942 7.589655 8.705644 9.062575 19 O 6.751044 5.417028 6.122085 6.983794 6.902568 20 C 4.469953 3.671190 3.809804 4.824450 5.500671 21 N 4.546019 3.486276 4.486439 5.553580 6.045512 22 C 7.355840 6.034021 5.508972 6.183280 5.879705 23 H 3.653285 2.904569 2.610067 3.994809 4.793208 24 H 3.871032 3.409745 5.343707 6.593471 7.224592 25 H 3.396634 3.880546 6.299362 7.502074 8.456770 26 H 2.145494 3.390445 6.850841 8.084860 9.226823 27 H 1.083079 2.140718 6.555872 7.843301 8.906016 28 H 2.155721 1.081858 5.625208 6.959589 7.726782 29 H 5.226070 4.880149 1.084541 2.148550 3.386339 30 H 7.679536 7.332139 2.145098 1.083252 2.149733 31 H 9.337611 8.687489 3.382573 2.145481 1.084175 32 H 9.161464 8.211562 3.865620 3.395619 2.151091 33 H 7.224268 6.118583 3.395970 3.874408 3.396192 34 H 6.305284 5.326521 8.018512 9.038438 9.365287 35 H 6.152463 5.060684 8.365120 9.494936 9.773005 36 H 4.797192 3.911276 7.676270 8.864898 9.376265 37 H 7.076818 5.840781 4.595410 5.199754 4.943313 38 H 7.365096 6.021775 5.446953 6.152974 5.786569 39 H 8.421582 7.103059 6.297397 6.802289 6.326978 16 17 18 19 20 16 C 0.000000 17 C 1.383569 0.000000 18 C 8.386273 7.227708 0.000000 19 O 5.937703 4.900595 3.172938 0.000000 20 C 5.340116 4.454120 4.261524 3.996209 0.000000 21 N 5.619689 4.576697 3.222707 2.963281 1.170709 22 C 4.801433 3.899475 4.521253 1.393244 4.248652 23 H 4.575477 3.441810 5.803601 5.079101 2.974187 24 H 6.793146 5.592234 7.021998 6.717919 5.855314 25 H 8.385898 7.334332 8.258199 8.599007 6.757676 26 H 9.307028 8.264015 7.675945 8.765646 6.261154 27 H 8.870500 7.763015 5.562960 7.146591 4.623073 28 H 7.366424 6.128983 3.472726 4.710639 3.136433 29 H 3.866467 3.400689 7.516036 6.501905 3.613290 30 H 3.397799 3.874464 9.438831 7.908349 5.364882 31 H 2.148772 3.385938 10.025895 7.786927 6.425472 32 H 1.083464 2.140640 8.916499 6.213227 6.176628 33 H 2.154004 1.083332 6.857594 4.297979 4.746129 34 H 8.737791 7.684752 1.094915 3.483870 4.485947 35 H 8.985567 7.788003 1.094735 3.441650 5.245947 36 H 8.811055 7.621022 1.095762 4.074396 4.277420 37 H 3.992522 3.171818 4.853357 2.079984 3.548422 38 H 4.578943 3.577887 5.058021 2.069014 4.771099 39 H 5.214299 4.539309 5.143657 2.045494 5.105056 21 22 23 24 25 21 N 0.000000 22 C 3.472047 0.000000 23 H 3.239476 4.987531 0.000000 24 H 5.709112 6.804457 3.227970 0.000000 25 H 6.898813 8.815803 4.372083 2.476081 0.000000 26 H 6.528441 9.238192 4.866136 4.285423 2.475841 27 H 4.765851 7.853414 4.422189 4.954100 4.291471 28 H 2.757065 5.490516 3.282555 4.298793 4.962355 29 H 4.431272 6.096460 2.336195 5.092444 5.657881 30 H 6.233403 7.164521 4.666439 7.244263 7.844535 31 H 7.007152 6.700296 5.856620 8.247786 9.416611 32 H 6.343109 4.941842 5.536663 7.567998 9.302155 33 H 4.595485 3.223909 3.782432 5.528348 7.535654 34 H 3.547871 4.796400 6.481250 7.997439 9.169102 35 H 4.151812 4.825087 6.482477 7.300224 8.662779 36 H 3.398707 5.356936 5.702338 6.766540 7.709272 37 H 3.027260 1.101178 4.428584 6.686177 8.543751 38 H 4.019156 1.100478 4.833593 6.243191 8.423943 39 H 4.369546 1.096359 6.031336 7.858775 9.903866 26 27 28 29 30 26 H 0.000000 27 H 2.473800 0.000000 28 H 4.290248 2.478194 0.000000 29 H 5.970410 5.754364 5.180545 0.000000 30 H 8.276322 8.138368 7.540875 2.476089 0.000000 31 H 10.184905 9.899427 8.775533 4.282228 2.474392 32 H 10.311384 9.839548 8.203772 4.949861 4.290531 33 H 8.562095 7.977571 6.105282 4.285771 4.957623 34 H 8.436211 6.192133 4.265720 7.962264 9.727529 35 H 8.228960 6.235076 4.144167 8.343448 10.284479 36 H 6.888001 4.689627 2.892487 7.449335 9.524648 37 H 8.893475 7.548433 5.341616 5.208876 6.147025 38 H 9.129957 7.993512 5.641733 6.089669 7.194482 39 H 10.323522 8.881006 6.512276 6.961396 7.770316 31 32 33 34 35 31 H 0.000000 32 H 2.473753 0.000000 33 H 4.291083 2.484393 0.000000 34 H 10.270463 9.232780 7.361451 0.000000 35 H 10.744947 9.442782 7.288530 1.761543 0.000000 36 H 10.366320 9.441478 7.349243 1.762341 1.763130 37 H 5.764352 4.256682 2.757556 5.070528 5.365249 38 H 6.636476 4.669382 2.686717 5.515125 5.237521 39 H 7.025509 5.151236 3.846370 5.250634 5.364353 36 37 38 39 36 H 0.000000 37 H 5.566137 0.000000 38 H 5.826302 1.773427 0.000000 39 H 6.079227 1.774316 1.773290 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2806527 0.2148454 0.1481660 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2043.5212131679 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2043.4901536339 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46719653 A.U. after 6 cycles Convg = 0.4903D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12664186D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040993 -0.000003567 -0.000051586 2 16 0.000210348 -0.000023044 -0.000301741 3 7 0.000057041 -0.000009848 -0.000224057 4 6 0.000099544 0.000047031 -0.000121961 5 6 0.000069375 0.000109780 -0.000089515 6 13 -0.000247969 -0.000237854 -0.000023410 7 8 0.000037603 0.000062067 -0.000119669 8 6 0.000217597 0.000005053 -0.000077869 9 6 0.000121495 0.000033464 0.000004666 10 6 -0.000111860 0.000045625 0.000118526 11 6 -0.000285361 0.000038511 0.000155338 12 6 -0.000153252 0.000017923 0.000108723 13 6 0.000086375 0.000199033 0.000029515 14 6 0.000084786 0.000247095 0.000087659 15 6 0.000114051 0.000208186 0.000037384 16 6 0.000011690 0.000122196 -0.000064304 17 6 0.000080817 0.000076498 -0.000122106 18 6 -0.000104597 0.000069651 -0.000103148 19 8 -0.000381319 -0.000301052 0.000150102 20 6 0.000323509 -0.000204133 0.000203321 21 7 0.000152380 -0.000247602 0.000073518 22 6 -0.000312817 -0.000294007 0.000260610 23 1 0.000003207 0.000009674 -0.000001188 24 1 0.000036721 0.000004975 -0.000006585 25 1 0.000023605 0.000005596 0.000001216 26 1 -0.000019166 0.000011561 0.000012073 27 1 -0.000039431 0.000003597 0.000016543 28 1 -0.000018295 -0.000002642 0.000010645 29 1 0.000000749 0.000025007 -0.000001119 30 1 0.000008757 0.000030621 0.000010322 31 1 0.000014848 0.000022146 0.000005390 32 1 0.000007360 0.000004460 -0.000005535 33 1 0.000001986 -0.000000619 -0.000011722 34 1 -0.000009662 -0.000003793 -0.000009303 35 1 -0.000021744 0.000008039 -0.000009150 36 1 -0.000004508 0.000013448 -0.000018222 37 1 -0.000022899 -0.000026504 0.000031306 38 1 -0.000037174 -0.000037326 0.000026105 39 1 -0.000034783 -0.000029249 0.000019227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381319 RMS 0.000119994 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000008 Magnitude of corrector gradient = 0.0012882506 Magnitude of analytic gradient = 0.0012979295 Magnitude of difference = 0.0001484055 Angle between gradients (degrees)= 6.5654 Pt 91 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.868091 -1.397869 -0.615910 2 16 0 1.185649 -0.022900 -1.549734 3 7 0 -0.479225 -0.009749 -1.242331 4 6 0 -0.992956 -0.773257 -0.352825 5 6 0 -2.423406 -0.779620 -0.076661 6 13 0 1.223723 2.509020 0.444141 7 8 0 1.741198 1.220750 -0.857945 8 6 0 1.781816 -2.652418 -1.212716 9 6 0 2.308870 -3.750458 -0.548860 10 6 0 2.924863 -3.580882 0.687010 11 6 0 3.011238 -2.319880 1.264788 12 6 0 2.478466 -1.212835 0.615946 13 6 0 -2.906187 -1.650582 0.901849 14 6 0 -4.265431 -1.708842 1.171252 15 6 0 -5.141625 -0.891456 0.468079 16 6 0 -4.662675 -0.009049 -0.498456 17 6 0 -3.307970 0.049474 -0.773670 18 6 0 2.907119 3.224890 1.105443 19 8 0 0.079800 3.557946 -0.295741 20 6 0 -0.196824 0.591329 2.367165 21 7 0 0.348495 1.344188 1.655594 22 6 0 -1.242741 3.355837 -0.684526 23 1 0 -0.389347 -1.471591 0.233568 24 1 0 1.310893 -2.770602 -2.183438 25 1 0 2.247740 -4.733440 -0.999904 26 1 0 3.344899 -4.438240 1.199800 27 1 0 3.491687 -2.192684 2.227092 28 1 0 2.534249 -0.227673 1.059509 29 1 0 -2.211191 -2.268000 1.460396 30 1 0 -4.639361 -2.384411 1.930993 31 1 0 -6.204667 -0.935913 0.676372 32 1 0 -5.351087 0.632037 -1.036019 33 1 0 -2.916216 0.730103 -1.519906 34 1 0 2.746089 3.946722 1.912811 35 1 0 3.461648 3.742521 0.316148 36 1 0 3.562007 2.440106 1.500302 37 1 0 -1.797621 2.721816 0.024517 38 1 0 -1.305560 2.874900 -1.672359 39 1 0 -1.764245 4.318028 -0.749551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796745 0.000000 3 N 2.798066 1.693066 0.000000 4 C 2.940228 2.596525 1.279876 0.000000 5 C 4.369207 3.970875 2.394020 1.456879 0.000000 6 Al 4.099109 3.222980 3.476840 4.040069 4.938415 7 O 2.632841 1.527701 2.567520 3.421521 4.685703 8 C 1.391946 2.717234 3.478057 3.459771 4.741507 9 C 2.394464 4.019709 4.716702 4.450192 5.607431 10 C 2.753164 4.548310 5.297468 4.930854 6.085577 11 C 2.386192 4.065762 4.879106 4.587186 5.805793 12 C 1.387179 2.788815 3.694394 3.630773 4.969480 13 C 5.016093 5.040112 3.630425 2.450380 1.396113 14 C 6.396151 6.321427 4.800798 3.729240 2.411181 15 C 7.111090 6.697787 5.043896 4.230758 2.774521 16 C 6.677838 5.942076 4.249071 3.751275 2.405414 17 C 5.376922 4.560715 2.867917 2.492646 1.398454 18 C 5.041085 4.534486 5.238536 5.772547 6.771113 19 O 5.278314 3.951943 3.733228 4.462441 5.012836 20 C 4.137574 4.198881 3.670082 3.145515 3.579029 21 N 3.871406 3.583836 3.303972 3.211979 3.898038 22 C 5.681523 4.249886 3.495894 4.149920 4.343441 23 H 2.413105 2.785585 2.079264 1.093559 2.170820 24 H 2.156852 2.822612 3.422355 3.556438 4.727315 25 H 3.378996 4.859993 5.459703 5.157894 6.189076 26 H 3.836877 5.631832 6.340304 5.887252 6.948971 27 H 3.369044 4.928508 5.707035 5.364958 6.503257 28 H 2.149455 2.944283 3.798287 3.838427 5.116041 29 H 4.659261 5.063584 3.924811 2.646909 2.150082 30 H 7.057401 7.184910 5.745932 4.594335 3.393595 31 H 8.188579 7.772124 6.109001 5.314851 3.858682 32 H 7.510894 6.589519 4.918281 4.629785 3.388873 33 H 5.313668 4.170515 2.561905 2.705753 2.145946 34 H 5.977455 5.493822 6.000936 6.433643 7.281482 35 H 5.461847 4.779130 5.660289 6.378344 7.432222 36 H 4.698697 4.584342 5.464008 5.874305 6.977006 37 H 5.551522 4.348750 3.287023 3.606301 3.558357 38 H 5.426297 3.823402 3.031329 3.892035 4.141419 39 H 6.773714 5.309032 4.541339 5.164635 5.183946 6 7 8 9 10 6 Al 0.000000 7 O 1.903377 0.000000 8 C 5.449503 3.889594 0.000000 9 C 6.429981 5.013053 1.387149 0.000000 10 C 6.327699 5.181083 2.403656 1.391250 0.000000 11 C 5.214110 4.319150 2.785693 2.414372 1.389754 12 C 3.931424 2.939091 2.429347 2.797332 2.410803 13 C 5.879451 5.739304 5.239507 5.806105 6.146004 14 C 6.960594 6.984250 6.568321 7.095662 7.445761 15 C 7.216749 7.320725 7.338944 8.044746 8.505832 16 C 6.471387 6.530790 7.002073 7.912213 8.469596 17 C 5.297988 5.183926 5.779178 6.785198 7.359435 18 C 1.945151 3.038230 6.417391 7.193754 6.818646 19 O 1.719369 2.922122 6.504331 7.644972 7.747455 20 C 3.064884 3.814896 5.220389 5.799381 5.474961 21 N 1.894855 2.876236 5.123912 5.887114 5.641999 22 C 2.841555 3.673222 6.747300 7.945551 8.207808 23 H 4.300186 3.602683 2.863572 3.617431 3.954581 24 H 5.897981 4.227646 1.085375 2.151261 3.391302 25 H 7.455675 5.977383 2.143134 1.083250 2.152339 26 H 7.303070 6.231400 3.384173 2.145743 1.083719 27 H 5.516212 4.922723 3.868759 3.395825 2.149474 28 H 3.096070 2.530513 3.407132 3.879131 3.396372 29 H 5.970874 5.759120 4.820520 5.163888 5.357317 30 H 7.780242 7.841358 7.154457 7.502911 7.758642 31 H 8.191611 8.375088 8.384448 9.050037 9.504962 32 H 6.995861 7.118904 7.854755 8.838468 9.445044 33 H 4.915397 4.729739 5.797182 6.951250 7.587706 34 H 2.557650 4.014700 7.365282 8.093056 7.628852 35 H 2.558557 3.270745 6.786347 7.630326 7.352409 36 H 2.566671 3.219240 6.038488 6.640218 6.108985 37 H 3.057758 3.944005 6.574610 7.686505 7.903465 38 H 3.318240 3.561209 6.347787 7.630316 8.070950 39 H 3.691255 4.678996 7.834295 9.040520 9.297539 11 12 13 14 15 11 C 0.000000 12 C 1.389385 0.000000 13 C 5.966205 5.409977 0.000000 14 C 7.302878 6.784876 1.386909 0.000000 15 C 8.315306 7.628299 2.400336 1.389348 0.000000 16 C 8.205967 7.327134 2.782218 2.415579 1.393638 17 C 7.049931 6.083362 2.420534 2.791259 2.406155 18 C 5.548036 4.485170 7.589875 8.705832 9.062716 19 O 6.751104 5.417114 6.122019 6.983707 6.902455 20 C 4.470127 3.671369 3.809720 4.824371 5.500567 21 N 4.546243 3.486547 4.486618 5.553728 6.045636 22 C 7.355945 6.034184 5.508890 6.183166 5.879566 23 H 3.653353 2.904741 2.610195 3.994943 4.793297 24 H 3.870993 3.409754 5.343894 6.593685 7.224731 25 H 3.396620 3.880575 6.299495 7.502233 8.456863 26 H 2.145461 3.390403 6.850977 8.085021 9.226927 27 H 1.083070 2.140681 6.556138 7.843583 8.906257 28 H 2.155686 1.081852 5.625644 6.960029 7.727189 29 H 5.226349 4.880508 1.084527 2.148526 3.386297 30 H 7.679821 7.332490 2.145119 1.083247 2.149721 31 H 9.337800 8.687758 3.382538 2.145451 1.084168 32 H 9.161659 8.211848 3.865646 3.395645 2.151097 33 H 7.224377 6.118780 3.395977 3.874425 3.396172 34 H 6.305595 5.326772 8.018733 9.038624 9.365428 35 H 6.152682 5.060838 8.365281 9.495068 9.773082 36 H 4.797528 3.911537 7.676550 8.865147 9.376460 37 H 7.076870 5.840906 4.595269 5.199598 4.943162 38 H 7.365277 6.022024 5.446884 6.152858 5.786390 39 H 8.421675 7.103212 6.297258 6.802101 6.326772 16 17 18 19 20 16 C 0.000000 17 C 1.383616 0.000000 18 C 8.386455 7.227839 0.000000 19 O 5.937644 4.900488 3.173007 0.000000 20 C 5.340043 4.453951 4.261695 3.996048 0.000000 21 N 5.619876 4.576826 3.222772 2.963212 1.170685 22 C 4.801357 3.899379 4.521336 1.393240 4.248442 23 H 4.575611 3.441878 5.803773 5.079026 2.974044 24 H 6.793295 5.592331 7.022151 6.717851 5.855236 25 H 8.386009 7.334395 8.258467 8.599005 6.757678 26 H 9.307151 8.264068 7.676204 8.765644 6.261239 27 H 8.870767 7.763194 5.563265 7.146706 4.623361 28 H 7.366870 6.129346 3.472943 4.710832 3.136796 29 H 3.866489 3.400685 7.516311 6.501870 3.613263 30 H 3.397810 3.874481 9.439023 7.908251 5.364831 31 H 2.148730 3.385922 10.026018 7.786803 6.425374 32 H 1.083456 2.140685 8.916653 6.213171 6.176548 33 H 2.154025 1.083326 6.857671 4.297836 4.745911 34 H 8.737970 7.684878 1.094904 3.483955 4.486183 35 H 8.985682 7.788069 1.094729 3.441710 5.246055 36 H 8.811288 7.621198 1.095755 4.074445 4.277644 37 H 3.992451 3.171699 4.853458 2.079997 3.548171 38 H 4.578803 3.577754 5.058195 2.069022 4.770927 39 H 5.214167 4.539188 5.143695 2.045525 5.104803 21 22 23 24 25 21 N 0.000000 22 C 3.472020 0.000000 23 H 3.239626 4.987508 0.000000 24 H 5.709280 6.804488 3.228029 0.000000 25 H 6.899012 8.815856 4.372109 2.476119 0.000000 26 H 6.528604 9.238223 4.866129 4.285382 2.475803 27 H 4.766103 7.853561 4.422278 4.954053 4.291428 28 H 2.757461 5.490798 3.282823 4.298814 4.962378 29 H 4.431478 6.096403 2.336341 5.092663 5.658050 30 H 6.233539 7.164385 4.666595 7.244530 7.844760 31 H 7.007258 6.700140 5.856703 8.247924 9.416703 32 H 6.343277 4.941775 5.536782 7.568124 9.302247 33 H 4.595567 3.223795 3.782485 5.528442 7.535724 34 H 3.547929 4.796464 6.481429 7.997593 9.169376 35 H 4.151847 4.825158 6.482588 7.300305 8.662995 36 H 3.398796 5.357018 5.702560 6.766752 7.709609 37 H 3.027223 1.101188 4.428498 6.686149 8.543724 38 H 4.019234 1.100483 4.833631 6.243294 8.424070 39 H 4.369452 1.096360 6.031298 7.858829 9.903927 26 27 28 29 30 26 H 0.000000 27 H 2.473742 0.000000 28 H 4.290187 2.478145 0.000000 29 H 5.970594 5.754678 5.181009 0.000000 30 H 8.276549 8.138697 7.541332 2.476090 0.000000 31 H 10.185013 9.899672 8.775937 4.282173 2.474349 32 H 10.311487 9.839797 8.204198 4.949874 4.290533 33 H 8.562134 7.977713 6.105595 4.285777 4.957634 34 H 8.436501 6.192495 4.265979 7.962542 9.727715 35 H 8.229175 6.235324 4.144285 8.343667 10.284618 36 H 6.888329 4.689979 2.892686 7.449676 9.524909 37 H 8.893436 7.548538 5.341890 5.208748 6.146844 38 H 9.130065 7.993729 5.642092 6.089643 7.194354 39 H 10.323544 8.881137 6.512538 6.961278 7.770090 31 32 33 34 35 31 H 0.000000 32 H 2.473732 0.000000 33 H 4.291056 2.484423 0.000000 34 H 10.270586 9.232929 7.361513 0.000000 35 H 10.745006 9.442868 7.288546 1.761549 0.000000 36 H 10.366499 9.441678 7.349364 1.762322 1.763117 37 H 5.764196 4.256646 2.757430 5.070635 5.365332 38 H 6.636271 4.669224 2.686561 5.515261 5.237671 39 H 7.025276 5.151119 3.846256 5.250633 5.364408 36 37 38 39 36 H 0.000000 37 H 5.566230 0.000000 38 H 5.826494 1.773400 0.000000 39 H 6.079260 1.774314 1.773298 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2806482 0.2148363 0.1481601 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2043.4904629312 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2043.4594040162 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. DSYEVD returned Info= 133384 IAlg= 4 N= 514 NDim= 514 NE2= 10556036 trying DSYEV. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46719648 A.U. after 6 cycles Convg = 0.4932D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12671011D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043994 0.000019858 -0.000039651 2 16 0.000224599 -0.000020058 -0.000286749 3 7 0.000077456 -0.000014488 -0.000209734 4 6 0.000062046 0.000062924 -0.000115758 5 6 0.000070458 0.000108608 -0.000081665 6 13 -0.000222449 -0.000225662 -0.000026649 7 8 0.000006848 0.000027777 -0.000118689 8 6 0.000205290 0.000024581 -0.000076061 9 6 0.000129404 0.000037043 0.000001763 10 6 -0.000114267 0.000037352 0.000127622 11 6 -0.000269489 0.000033389 0.000162433 12 6 -0.000176500 0.000020688 0.000074020 13 6 0.000093856 0.000205423 0.000013930 14 6 0.000103025 0.000255318 0.000074917 15 6 0.000091949 0.000210687 0.000037359 16 6 0.000069334 0.000116942 -0.000060034 17 6 0.000059074 0.000067990 -0.000120311 18 6 -0.000127207 0.000056293 -0.000113829 19 8 -0.000384797 -0.000297180 0.000148404 20 6 0.000301488 -0.000235656 0.000236973 21 7 0.000174746 -0.000225274 0.000038845 22 6 -0.000320006 -0.000307005 0.000262248 23 1 0.000004706 0.000009284 -0.000005662 24 1 0.000032212 0.000001449 -0.000013512 25 1 0.000021669 0.000003037 -0.000002588 26 1 -0.000015709 0.000003914 0.000016241 27 1 -0.000037577 0.000003732 0.000023019 28 1 -0.000024520 0.000004016 0.000010401 29 1 0.000009078 0.000020437 0.000003767 30 1 0.000010356 0.000028049 0.000012314 31 1 0.000008326 0.000021154 0.000007091 32 1 0.000005001 0.000007083 -0.000007324 33 1 0.000003888 0.000000285 -0.000016408 34 1 -0.000011165 0.000001439 -0.000005985 35 1 -0.000020624 0.000010991 -0.000011289 36 1 -0.000001940 0.000009033 -0.000016787 37 1 -0.000018612 -0.000021820 0.000031513 38 1 -0.000033827 -0.000033509 0.000026388 39 1 -0.000030115 -0.000028121 0.000019436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384797 RMS 0.000119512 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001056 Magnitude of corrector gradient = 0.0012910454 Magnitude of analytic gradient = 0.0012927163 Magnitude of difference = 0.0000613526 Angle between gradients (degrees)= 2.7203 Pt 91 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.868119 -1.397875 -0.615920 2 16 0 1.185660 -0.022901 -1.549745 3 7 0 -0.479230 -0.009736 -1.242340 4 6 0 -0.992989 -0.773260 -0.352864 5 6 0 -2.423448 -0.779626 -0.076688 6 13 0 1.223724 2.509002 0.444164 7 8 0 1.741209 1.220754 -0.857963 8 6 0 1.781883 -2.652424 -1.212741 9 6 0 2.308926 -3.750464 -0.548874 10 6 0 2.924877 -3.580890 0.687021 11 6 0 3.011234 -2.319886 1.264806 12 6 0 2.478473 -1.212841 0.615953 13 6 0 -2.906220 -1.650589 0.901829 14 6 0 -4.265462 -1.708855 1.171256 15 6 0 -5.141675 -0.891475 0.468101 16 6 0 -4.662740 -0.009072 -0.498447 17 6 0 -3.308037 0.049457 -0.773684 18 6 0 2.907142 3.224891 1.105399 19 8 0 0.079799 3.557927 -0.295706 20 6 0 -0.196791 0.591398 2.367342 21 7 0 0.348526 1.344182 1.655644 22 6 0 -1.242714 3.355922 -0.684624 23 1 0 -0.389391 -1.471626 0.233503 24 1 0 1.310991 -2.770611 -2.183480 25 1 0 2.247816 -4.733444 -0.999926 26 1 0 3.344896 -4.438249 1.199823 27 1 0 3.491659 -2.192688 2.227127 28 1 0 2.534233 -0.227678 1.059527 29 1 0 -2.211218 -2.268008 1.460368 30 1 0 -4.639372 -2.384427 1.931003 31 1 0 -6.204714 -0.935935 0.676411 32 1 0 -5.351162 0.632008 -1.036004 33 1 0 -2.916305 0.730088 -1.519932 34 1 0 2.746145 3.946737 1.912763 35 1 0 3.461626 3.742514 0.316067 36 1 0 3.562059 2.440121 1.500238 37 1 0 -1.797692 2.721880 0.024321 38 1 0 -1.305470 2.875063 -1.672499 39 1 0 -1.764158 4.318147 -0.749623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796756 0.000000 3 N 2.798102 1.693082 0.000000 4 C 2.940285 2.596550 1.279877 0.000000 5 C 4.369273 3.970917 2.394046 1.456889 0.000000 6 Al 4.099112 3.222988 3.476836 4.040089 4.938444 7 O 2.632852 1.527702 2.567528 3.421557 4.685753 8 C 1.391949 2.717249 3.478118 3.459849 4.741602 9 C 2.394468 4.019725 4.716752 4.450258 5.607512 10 C 2.753170 4.548327 5.297501 4.930904 6.085631 11 C 2.386199 4.065779 4.879130 4.587233 5.805839 12 C 1.387184 2.788829 3.694417 3.630824 4.969532 13 C 5.016147 5.040145 3.630446 2.450390 1.396116 14 C 6.396211 6.321472 4.800833 3.729257 2.411192 15 C 7.111171 6.697857 5.043953 4.230787 2.774539 16 C 6.677926 5.942155 4.249134 3.751300 2.405424 17 C 5.377011 4.560791 2.867977 2.492670 1.398457 18 C 5.041079 4.534473 5.238531 5.772587 6.771165 19 O 5.278315 3.951945 3.733210 4.462435 5.012842 20 C 4.137742 4.199059 3.670278 3.145750 3.579244 21 N 3.871439 3.583883 3.304025 3.212059 3.898124 22 C 5.681601 4.249927 3.495942 4.150009 4.343556 23 H 2.413153 2.785599 2.079256 1.093559 2.170822 24 H 2.156858 2.822630 3.422435 3.556527 4.727433 25 H 3.379001 4.860010 5.459759 5.157961 6.189164 26 H 3.836882 5.631849 6.340333 5.887293 6.949013 27 H 3.369054 4.928526 5.707051 5.364997 6.503291 28 H 2.149463 2.944296 3.798296 3.838464 5.116076 29 H 4.659302 5.063602 3.924819 2.646916 2.150084 30 H 7.057445 7.184943 5.745959 4.594346 3.393601 31 H 8.188659 7.772195 6.109060 5.314880 3.858700 32 H 7.510986 6.589604 4.918347 4.629810 3.388881 33 H 5.313772 4.170611 2.561978 2.705781 2.145950 34 H 5.977461 5.493823 6.000949 6.433704 7.281559 35 H 5.461819 4.779082 5.660244 6.378344 7.432234 36 H 4.698699 4.584337 5.464023 5.874373 6.977088 37 H 5.551618 4.348780 3.287020 3.606358 3.558415 38 H 5.426420 3.823479 3.031465 3.892216 4.141647 39 H 6.773789 5.309078 4.541407 5.164741 5.184091 6 7 8 9 10 6 Al 0.000000 7 O 1.903394 0.000000 8 C 5.449513 3.889605 0.000000 9 C 6.429984 5.013067 1.387150 0.000000 10 C 6.327692 5.181103 2.403660 1.391254 0.000000 11 C 5.214097 4.319171 2.785700 2.414379 1.389757 12 C 3.931415 2.939111 2.429353 2.797337 2.410805 13 C 5.879464 5.739344 5.239598 5.806182 6.146047 14 C 6.960614 6.984299 6.568420 7.095744 7.445802 15 C 7.216795 7.320796 7.339062 8.044843 8.505888 16 C 6.471451 6.530872 7.002192 7.912312 8.469660 17 C 5.298054 5.184007 5.779292 6.785294 7.359504 18 C 1.945154 3.038216 6.417383 7.193751 6.818651 19 O 1.719365 2.922122 6.504345 7.644977 7.747446 20 C 3.064912 3.815039 5.220586 5.799542 5.475059 21 N 1.894852 2.876286 5.123963 5.887145 5.641998 22 C 2.841611 3.673253 6.747393 7.945646 8.207897 23 H 4.300223 3.602730 2.863623 3.617475 3.954623 24 H 5.898003 4.227656 1.085376 2.151260 3.391305 25 H 7.455682 5.977398 2.143136 1.083251 2.152344 26 H 7.303060 6.231421 3.384176 2.145745 1.083719 27 H 5.516192 4.922747 3.868770 3.395836 2.149482 28 H 3.096050 2.530535 3.407143 3.879141 3.396379 29 H 5.970874 5.759149 4.820596 5.163954 5.357349 30 H 7.780247 7.841395 7.154542 7.502978 7.758664 31 H 8.191656 8.375160 8.384567 9.050135 9.505015 32 H 6.995937 7.118992 7.854875 8.838569 9.445112 33 H 4.915491 4.729841 5.797303 6.951355 7.587791 34 H 2.557660 4.014698 7.365290 8.093065 7.628862 35 H 2.558547 3.270696 6.786311 7.630305 7.352411 36 H 2.566680 3.219233 6.038484 6.640221 6.109001 37 H 3.057865 3.944062 6.574711 7.686618 7.903590 38 H 3.318296 3.561245 6.347932 7.630465 8.071090 39 H 3.691283 4.679015 7.834395 9.040619 9.297622 11 12 13 14 15 11 C 0.000000 12 C 1.389386 0.000000 13 C 5.966236 5.410015 0.000000 14 C 7.302905 6.784913 1.386912 0.000000 15 C 8.315349 7.628354 2.400340 1.389347 0.000000 16 C 8.206022 7.327201 2.782213 2.415574 1.393638 17 C 7.049994 6.083435 2.420528 2.791257 2.406161 18 C 5.548044 4.485174 7.589922 8.705885 9.062785 19 O 6.751088 5.417102 6.122013 6.983714 6.902491 20 C 4.470188 3.671468 3.809887 4.824507 5.500719 21 N 4.546225 3.486545 4.486676 5.553787 6.045720 22 C 7.356028 6.034263 5.509014 6.183305 5.879715 23 H 3.653407 2.904803 2.610194 3.994945 4.793309 24 H 3.871002 3.409762 5.344010 6.593816 7.224883 25 H 3.396628 3.880581 6.299584 7.502331 8.456974 26 H 2.145464 3.390405 6.851007 8.085045 9.226966 27 H 1.083073 2.140684 6.556153 7.843589 8.906278 28 H 2.155691 1.081857 5.625662 6.960045 7.727223 29 H 5.226370 4.880534 1.084528 2.148524 3.386298 30 H 7.679828 7.332509 2.145119 1.083247 2.149721 31 H 9.337838 8.687811 3.382544 2.145454 1.084169 32 H 9.161718 8.211919 3.865642 3.395641 2.151096 33 H 7.224460 6.118873 3.395976 3.874424 3.396176 34 H 6.305607 5.326782 8.018807 9.038704 9.365524 35 H 6.152694 5.060837 8.365293 9.495086 9.773114 36 H 4.797551 3.911554 7.676629 8.865230 9.376557 37 H 7.077003 5.841031 4.595360 5.199688 4.943227 38 H 7.365405 6.022142 5.447118 6.153113 5.786661 39 H 8.421744 7.103277 6.297412 6.802282 6.326976 16 17 18 19 20 16 C 0.000000 17 C 1.383619 0.000000 18 C 8.386534 7.227917 0.000000 19 O 5.937700 4.900537 3.172991 0.000000 20 C 5.340226 4.454166 4.261711 3.996076 0.000000 21 N 5.619982 4.576942 3.222786 2.963216 1.170713 22 C 4.801503 3.899513 4.521355 1.393235 4.248652 23 H 4.575623 3.441891 5.803844 5.079036 2.974295 24 H 6.793445 5.592471 7.022141 6.717881 5.855466 25 H 8.386118 7.334497 8.258463 8.599016 6.757850 26 H 9.307199 8.264124 7.676213 8.765631 6.261309 27 H 8.870803 7.763243 5.563281 7.146681 4.623360 28 H 7.366919 6.129404 3.472952 4.710808 3.136839 29 H 3.866485 3.400683 7.516352 6.501852 3.613409 30 H 3.397806 3.874478 9.439065 7.908248 5.364928 31 H 2.148732 3.385928 10.026087 7.786843 6.425506 32 H 1.083456 2.140686 8.916739 6.213243 6.176727 33 H 2.154026 1.083328 6.857765 4.297912 4.746145 34 H 8.738074 7.684979 1.094905 3.483949 4.486180 35 H 8.985720 7.788104 1.094729 3.441670 5.246072 36 H 8.811391 7.621300 1.095755 4.074437 4.277686 37 H 3.992479 3.171719 4.853577 2.079992 3.548463 38 H 4.579072 3.578015 5.058181 2.069018 4.771227 39 H 5.214374 4.539367 5.143672 2.045520 5.104975 21 22 23 24 25 21 N 0.000000 22 C 3.472174 0.000000 23 H 3.239719 4.987618 0.000000 24 H 5.709354 6.804586 3.228075 0.000000 25 H 6.899050 8.815955 4.372147 2.476117 0.000000 26 H 6.528591 9.238311 4.866161 4.285385 2.475807 27 H 4.766059 7.853639 4.422331 4.954064 4.291440 28 H 2.757429 5.490863 3.282880 4.298828 4.962389 29 H 4.431517 6.096522 2.336338 5.092759 5.658128 30 H 6.233576 7.164524 4.666589 7.244648 7.844845 31 H 7.007338 6.700291 5.856715 8.248080 9.416817 32 H 6.343391 4.941915 5.536795 7.568276 9.302358 33 H 4.595706 3.223919 3.782509 5.528582 7.535831 34 H 3.547954 4.796506 6.481524 7.997601 9.169385 35 H 4.151850 4.825106 6.482623 7.300257 8.662969 36 H 3.398827 5.357066 5.702660 6.766743 7.709610 37 H 3.027461 1.101187 4.428607 6.686236 8.543833 38 H 4.019432 1.100482 4.833814 6.243445 8.424226 39 H 4.369578 1.096360 6.031417 7.858942 9.904034 26 27 28 29 30 26 H 0.000000 27 H 2.473749 0.000000 28 H 4.290194 2.478148 0.000000 29 H 5.970614 5.754685 5.181016 0.000000 30 H 8.276553 8.138680 7.541330 2.476082 0.000000 31 H 10.185048 9.899686 8.775967 4.282174 2.474354 32 H 10.311540 9.839838 8.204253 4.949870 4.290531 33 H 8.562208 7.977786 6.105677 4.285781 4.957633 34 H 8.436514 6.192507 4.265988 7.962610 9.727786 35 H 8.229187 6.235356 4.144299 8.343678 10.284629 36 H 6.888351 4.690015 2.892715 7.449751 9.524982 37 H 8.893563 7.548680 5.342015 5.208860 6.146947 38 H 9.130206 7.993849 5.642189 6.089862 7.194607 39 H 10.323625 8.881194 6.512581 6.961420 7.770271 31 32 33 34 35 31 H 0.000000 32 H 2.473734 0.000000 33 H 4.291059 2.484418 0.000000 34 H 10.270683 9.233040 7.361627 0.000000 35 H 10.745039 9.442911 7.288594 1.761550 0.000000 36 H 10.366595 9.441785 7.349479 1.762323 1.763115 37 H 5.764259 4.256642 2.757398 5.070793 5.365374 38 H 6.636541 4.669480 2.686817 5.515267 5.237564 39 H 7.025489 5.151333 3.846425 5.250626 5.364314 36 37 38 39 36 H 0.000000 37 H 5.566386 0.000000 38 H 5.826515 1.773399 0.000000 39 H 6.079263 1.774311 1.773298 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2806438 0.2148310 0.1481579 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2043.4743163728 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2043.4432583807 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46719643 A.U. after 5 cycles Convg = 0.5625D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12668840D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043304 0.000020032 -0.000038705 2 16 0.000221773 -0.000021603 -0.000283087 3 7 0.000077378 -0.000013864 -0.000208445 4 6 0.000061576 0.000061962 -0.000116279 5 6 0.000070702 0.000109825 -0.000083005 6 13 -0.000222613 -0.000226004 -0.000028364 7 8 0.000004126 0.000026126 -0.000117342 8 6 0.000204135 0.000026917 -0.000074732 9 6 0.000130487 0.000037702 0.000004401 10 6 -0.000114864 0.000038644 0.000125498 11 6 -0.000269681 0.000032776 0.000161761 12 6 -0.000179162 0.000022866 0.000073265 13 6 0.000094364 0.000205096 0.000013967 14 6 0.000105112 0.000255695 0.000074566 15 6 0.000093695 0.000210682 0.000036431 16 6 0.000071072 0.000117266 -0.000060530 17 6 0.000061229 0.000068190 -0.000120149 18 6 -0.000127949 0.000056227 -0.000113232 19 8 -0.000383229 -0.000295241 0.000148025 20 6 0.000328783 -0.000198802 0.000198972 21 7 0.000148078 -0.000263005 0.000074677 22 6 -0.000319107 -0.000307629 0.000262564 23 1 0.000005531 0.000009146 -0.000004278 24 1 0.000032197 0.000001938 -0.000012853 25 1 0.000021920 0.000003920 -0.000002048 26 1 -0.000015522 0.000003958 0.000016185 27 1 -0.000038515 0.000003223 0.000020942 28 1 -0.000024747 0.000000902 0.000008856 29 1 0.000009001 0.000020577 0.000003537 30 1 0.000010363 0.000027920 0.000012588 31 1 0.000008656 0.000021133 0.000007051 32 1 0.000005189 0.000007115 -0.000007333 33 1 0.000003828 -0.000000328 -0.000016025 34 1 -0.000011188 0.000001032 -0.000006441 35 1 -0.000020560 0.000011105 -0.000011352 36 1 -0.000002232 0.000008933 -0.000016790 37 1 -0.000018914 -0.000022521 0.000032271 38 1 -0.000033735 -0.000033828 0.000026205 39 1 -0.000030480 -0.000028081 0.000019232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383229 RMS 0.000119302 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000259 Magnitude of corrector gradient = 0.0012913324 Magnitude of analytic gradient = 0.0012904528 Magnitude of difference = 0.0000233985 Angle between gradients (degrees)= 1.0378 Pt 91 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17231 NET REACTION COORDINATE UP TO THIS POINT = 8.61533 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.869017 -1.397451 -0.616722 2 16 0 1.187394 -0.023059 -1.551967 3 7 0 -0.477865 -0.010000 -1.246070 4 6 0 -0.991683 -0.771935 -0.355255 5 6 0 -2.421968 -0.777357 -0.078404 6 13 0 1.221669 2.506924 0.443906 7 8 0 1.741285 1.221170 -0.859810 8 6 0 1.786123 -2.651873 -1.214288 9 6 0 2.311619 -3.749680 -0.548780 10 6 0 2.922481 -3.580076 0.689656 11 6 0 3.005612 -2.319191 1.268176 12 6 0 2.474734 -1.212361 0.617482 13 6 0 -2.904248 -1.646334 0.902125 14 6 0 -4.263281 -1.703556 1.172804 15 6 0 -5.139728 -0.887109 0.468867 16 6 0 -4.661262 -0.006639 -0.499696 17 6 0 -3.306769 0.050864 -0.776180 18 6 0 2.904491 3.226046 1.103063 19 8 0 0.073819 3.553319 -0.293402 20 6 0 -0.190149 0.587017 2.371618 21 7 0 0.351297 1.339698 1.656800 22 6 0 -1.249334 3.349527 -0.679150 23 1 0 -0.388117 -1.469350 0.232278 24 1 0 1.318849 -2.770174 -2.186771 25 1 0 2.253171 -4.732543 -1.000457 26 1 0 3.341083 -4.437298 1.203852 27 1 0 3.482200 -2.191863 2.232400 28 1 0 2.528176 -0.227427 1.061744 29 1 0 -2.209000 -2.262937 1.461260 30 1 0 -4.636836 -2.377579 1.934105 31 1 0 -6.202612 -0.930733 0.678151 32 1 0 -5.349885 0.633768 -1.037798 33 1 0 -2.915328 0.730142 -1.523828 34 1 0 2.743412 3.946949 1.911245 35 1 0 3.456672 3.745322 0.313189 36 1 0 3.561599 2.442221 1.496161 37 1 0 -1.802283 2.716405 0.032208 38 1 0 -1.313817 2.866711 -1.665972 39 1 0 -1.771651 4.311230 -0.744852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796732 0.000000 3 N 2.798026 1.693171 0.000000 4 C 2.939939 2.596403 1.279885 0.000000 5 C 4.368851 3.970875 2.394122 1.456843 0.000000 6 Al 4.097333 3.222654 3.475534 4.035901 4.933092 7 O 2.632980 1.527738 2.567022 3.419964 4.683736 8 C 1.391951 2.717198 3.479388 3.462414 4.744689 9 C 2.394471 4.019698 4.717270 4.451542 5.609172 10 C 2.753227 4.548381 5.296680 4.929318 6.083444 11 C 2.386272 4.065875 4.877335 4.583437 5.800789 12 C 1.387232 2.788941 3.692741 3.627153 4.964995 13 C 5.015267 5.039754 3.630381 2.450201 1.396121 14 C 6.395404 6.321258 4.800881 3.729107 2.411183 15 C 7.110658 6.697971 5.044135 4.230688 2.774485 16 C 6.677769 5.942585 4.249458 3.751313 2.405395 17 C 5.376970 4.561229 2.868310 2.492750 1.398468 18 C 5.040496 4.533684 5.237438 5.769811 6.767147 19 O 5.276116 3.951521 3.729501 4.454991 5.002993 20 C 4.136237 4.202896 3.677890 3.150404 3.584012 21 N 3.868380 3.585018 3.306940 3.211067 3.896647 22 C 5.679948 4.251328 3.493277 4.142190 4.332105 23 H 2.412597 2.785233 2.079247 1.093560 2.170698 24 H 2.156874 2.822570 3.425151 3.561737 4.733946 25 H 3.379003 4.859968 5.460888 5.160599 6.192787 26 H 3.836943 5.631910 6.339356 5.885453 6.946374 27 H 3.369117 4.928618 5.704594 5.359830 6.496141 28 H 2.149581 2.944647 3.795992 3.833247 5.109431 29 H 4.658036 5.062813 3.924562 2.646635 2.150086 30 H 7.056451 7.184575 5.745954 4.594171 3.393604 31 H 8.188145 7.772354 6.109264 5.314784 3.858649 32 H 7.511039 6.590281 4.918780 4.629880 3.388865 33 H 5.314080 4.171382 2.562457 2.705957 2.145974 34 H 5.976437 5.493268 6.000226 6.430849 7.277289 35 H 5.462005 4.777983 5.658119 6.374973 7.427407 36 H 4.698105 4.583180 5.463560 5.872897 6.974813 37 H 5.551880 4.353440 3.289584 3.602182 3.550017 38 H 5.423508 3.823588 3.024996 3.880914 4.126452 39 H 6.771995 5.309750 4.538516 5.157392 5.173082 6 7 8 9 10 6 Al 0.000000 7 O 1.903375 0.000000 8 C 5.448063 3.889489 0.000000 9 C 6.427948 5.013120 1.387165 0.000000 10 C 6.324928 5.181508 2.403720 1.391273 0.000000 11 C 5.210878 4.319837 2.785759 2.414385 1.389758 12 C 3.928534 2.939797 2.429353 2.797278 2.410760 13 C 5.872198 5.736547 5.243081 5.808138 6.142904 14 C 6.952993 6.981430 6.572124 7.097873 7.442441 15 C 7.210232 7.318371 7.342671 8.046894 8.502942 16 C 6.466626 6.529150 7.005475 7.914154 8.467417 17 C 5.294109 5.182611 5.782238 6.786909 7.357714 18 C 1.945127 3.037342 6.416447 7.193111 6.818689 19 O 1.719339 2.922359 6.502647 7.642432 7.743811 20 C 3.065183 3.817684 5.220611 5.796077 5.466454 21 N 1.895014 2.877402 5.121963 5.882960 5.634761 22 C 2.842022 3.675097 6.746641 7.943307 8.203478 23 H 4.294991 3.600820 2.866747 3.619190 3.952774 24 H 5.897260 4.227305 1.085387 2.151288 3.391373 25 H 7.453862 5.977333 2.143140 1.083258 2.152356 26 H 7.300113 6.231878 3.384234 2.145771 1.083722 27 H 5.512468 4.923549 3.868842 3.395882 2.149530 28 H 3.092791 2.531797 3.407183 3.879040 3.396201 29 H 5.962891 5.755964 4.823985 5.165913 5.353720 30 H 7.771817 7.838200 7.158353 7.505226 7.754864 31 H 8.184882 8.372665 8.388298 9.052291 9.501919 32 H 6.992101 7.117683 7.858066 8.840385 9.443125 33 H 4.913621 4.729278 5.799783 6.952733 7.586665 34 H 2.557823 4.014084 7.364089 8.091741 7.627611 35 H 2.558506 3.269529 6.785869 7.630805 7.354491 36 H 2.566457 3.217935 6.037270 6.639568 6.109581 37 H 3.059030 3.948202 6.576383 7.685831 7.899450 38 H 3.318090 3.562492 6.345740 7.626830 8.065746 39 H 3.691697 4.680000 7.833449 9.038241 9.293298 11 12 13 14 15 11 C 0.000000 12 C 1.389355 0.000000 13 C 5.959293 5.403962 0.000000 14 C 7.295540 6.778680 1.386907 0.000000 15 C 8.308809 7.622854 2.400313 1.389342 0.000000 16 C 8.200867 7.322860 2.782229 2.415610 1.393653 17 C 7.045758 6.079787 2.420581 2.791316 2.406174 18 C 5.548616 4.485525 7.584321 8.699587 9.057025 19 O 6.746874 5.413484 6.110202 6.971007 6.890539 20 C 4.458308 3.662834 3.809672 4.824343 5.503802 21 N 4.536946 3.478817 4.481573 5.548872 6.043278 22 C 7.350578 6.029988 5.495253 6.168246 5.865338 23 H 3.648659 2.900059 2.609776 3.994538 4.792993 24 H 3.871074 3.409793 5.351527 6.601863 7.232673 25 H 3.396635 3.880528 6.304243 7.507462 8.461751 26 H 2.145473 3.390370 6.847239 8.080883 9.223242 27 H 1.083087 2.140648 6.546293 7.832858 8.896632 28 H 2.155466 1.081813 5.616939 6.950912 7.719030 29 H 5.218488 4.873708 1.084528 2.148531 3.386283 30 H 7.671628 7.325685 2.145125 1.083249 2.149727 31 H 9.330988 8.682127 3.382522 2.145447 1.084171 32 H 9.157063 8.208094 3.865658 3.395667 2.151109 33 H 7.221581 6.116477 3.396028 3.874492 3.396216 34 H 6.304506 5.325832 8.012441 9.031460 9.359085 35 H 6.155791 5.063143 8.359313 9.488250 9.766357 36 H 4.799181 3.912712 7.673092 8.861195 9.372986 37 H 7.071117 5.837004 4.583075 5.185898 4.930976 38 H 7.359366 6.017151 5.430670 6.135579 5.769428 39 H 8.416471 7.099140 6.283938 6.786993 6.311876 16 17 18 19 20 16 C 0.000000 17 C 1.383618 0.000000 18 C 8.382107 7.224479 0.000000 19 O 5.927635 4.891691 3.173315 0.000000 20 C 5.346749 4.461996 4.260341 3.996369 0.000000 21 N 5.620395 4.578420 3.222381 2.963175 1.170750 22 C 4.789291 3.888911 4.521703 1.393221 4.249767 23 H 4.575486 3.441884 5.800542 5.071186 2.973989 24 H 6.800373 5.598604 7.020821 6.717255 5.858901 25 H 8.390132 7.337863 8.257612 8.596803 6.755621 26 H 9.304318 8.261844 7.676432 8.761663 6.251161 27 H 8.863155 7.757028 5.564430 7.141698 4.607352 28 H 7.360357 6.123887 3.474161 4.706839 3.125440 29 H 3.866499 3.400722 7.510329 6.489911 3.609259 30 H 3.397843 3.874540 9.432013 7.894784 5.362208 31 H 2.148728 3.385929 10.019915 7.774589 6.428150 32 H 1.083456 2.140688 8.912796 6.204392 6.184593 33 H 2.154061 1.083338 6.855683 4.291769 4.756215 34 H 8.733424 7.681564 1.094900 3.484558 4.484068 35 H 8.979913 7.783307 1.094738 3.442167 5.245124 36 H 8.808848 7.619488 1.095764 4.074517 4.275958 37 H 3.983924 3.165766 4.853884 2.079953 3.550509 38 H 4.563083 3.562665 5.058735 2.069037 4.770930 39 H 5.201341 4.528607 5.143804 2.045481 5.107181 21 22 23 24 25 21 N 0.000000 22 C 3.472477 0.000000 23 H 3.235235 4.979354 0.000000 24 H 5.709663 6.805823 3.233833 0.000000 25 H 6.895669 8.814229 4.375440 2.476125 0.000000 26 H 6.520557 9.233215 4.864114 4.285447 2.475822 27 H 4.754554 7.846753 4.416092 4.954151 4.291495 28 H 2.747503 5.485881 3.276454 4.298940 4.962295 29 H 4.424063 6.082932 2.335763 5.100111 5.663036 30 H 6.227079 7.148707 4.666123 7.252995 7.850460 31 H 7.004736 6.685645 5.856386 8.256131 9.421877 32 H 6.345288 4.931379 5.536726 7.574891 9.306189 33 H 4.599869 3.217172 3.782653 5.533530 7.538450 34 H 3.547495 4.796778 6.477785 7.996428 9.167984 35 H 4.151587 4.825752 6.479333 7.298752 8.663041 36 H 3.398147 5.357262 5.700706 6.764834 7.708587 37 H 3.028619 1.101193 4.422718 6.690881 8.544000 38 H 4.018108 1.100494 4.823038 6.243127 8.421103 39 H 4.370909 1.096360 6.023624 7.859809 9.902240 26 27 28 29 30 26 H 0.000000 27 H 2.473824 0.000000 28 H 4.289991 2.477823 0.000000 29 H 5.966366 5.743645 5.171436 0.000000 30 H 8.271814 8.126636 7.531372 2.476109 0.000000 31 H 10.181084 9.889475 8.767465 4.282169 2.474356 32 H 10.308910 9.832808 8.198389 4.949884 4.290555 33 H 8.560686 7.973438 6.101955 4.285810 4.957703 34 H 8.435236 6.191442 4.265371 7.955599 9.719478 35 H 8.231762 6.239726 4.147912 8.337690 10.277264 36 H 6.889256 4.692876 2.895462 7.445774 9.520326 37 H 8.888331 7.540404 5.336569 5.196293 6.131931 38 H 9.124282 7.986755 5.636935 6.074062 7.176740 39 H 10.318635 8.874525 6.507819 6.948228 7.754112 31 32 33 34 35 31 H 0.000000 32 H 2.473719 0.000000 33 H 4.291090 2.484468 0.000000 34 H 10.263706 9.229057 7.359954 0.000000 35 H 10.737805 9.437287 7.284801 1.761583 0.000000 36 H 10.362711 9.439598 7.348614 1.762365 1.763095 37 H 5.751674 4.250620 2.757782 5.070342 5.366025 38 H 6.619351 4.655157 2.673943 5.515842 5.238950 39 H 7.009745 5.139387 3.839139 5.251033 5.364239 36 37 38 39 36 H 0.000000 37 H 5.566828 0.000000 38 H 5.826574 1.773417 0.000000 39 H 6.079383 1.774324 1.773333 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2809029 0.2148769 0.1483321 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2043.8651318212 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2043.8340389415 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46725842 A.U. after 9 cycles Convg = 0.6707D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12561531D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050211 0.000017875 -0.000026680 2 16 0.000221425 -0.000019017 -0.000257843 3 7 0.000075116 -0.000019271 -0.000190711 4 6 0.000062701 0.000057989 -0.000106099 5 6 0.000068702 0.000102729 -0.000075954 6 13 -0.000218215 -0.000204773 -0.000032779 7 8 0.000009955 0.000024342 -0.000104678 8 6 0.000191448 0.000026504 -0.000066953 9 6 0.000123078 0.000033876 0.000015543 10 6 -0.000113711 0.000032352 0.000104627 11 6 -0.000248044 0.000021745 0.000144996 12 6 -0.000165089 0.000017825 0.000055037 13 6 0.000087623 0.000201879 0.000015328 14 6 0.000097611 0.000256253 0.000073350 15 6 0.000090506 0.000214149 0.000030169 16 6 0.000071626 0.000114846 -0.000060719 17 6 0.000064259 0.000068323 -0.000116685 18 6 -0.000125966 0.000068717 -0.000108326 19 8 -0.000376870 -0.000297409 0.000133507 20 6 0.000323978 -0.000171461 0.000143343 21 7 0.000119817 -0.000267243 0.000090100 22 6 -0.000317230 -0.000318917 0.000275378 23 1 0.000005197 0.000008939 -0.000006600 24 1 0.000034150 0.000003410 -0.000003330 25 1 0.000021348 0.000006907 0.000001900 26 1 -0.000016420 0.000003897 0.000012615 27 1 -0.000040504 0.000000596 0.000009054 28 1 -0.000018364 -0.000006653 0.000002301 29 1 0.000008234 0.000020895 0.000003478 30 1 0.000010485 0.000030156 0.000010500 31 1 0.000009150 0.000021986 0.000005853 32 1 0.000005732 0.000006924 -0.000007191 33 1 0.000005187 -0.000000147 -0.000012474 34 1 -0.000011321 0.000001676 -0.000006819 35 1 -0.000022303 0.000009946 -0.000007704 36 1 -0.000005305 0.000013485 -0.000016943 37 1 -0.000014579 -0.000020489 0.000029354 38 1 -0.000033122 -0.000033431 0.000030646 39 1 -0.000030497 -0.000029407 0.000021413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376870 RMS 0.000115175 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.869038 -1.397462 -0.616714 2 16 0 1.187406 -0.023057 -1.551923 3 7 0 -0.477844 -0.010014 -1.246008 4 6 0 -0.991667 -0.771969 -0.355217 5 6 0 -2.421953 -0.777363 -0.078382 6 13 0 1.221665 2.506959 0.443890 7 8 0 1.741314 1.221158 -0.859753 8 6 0 1.786065 -2.651882 -1.214253 9 6 0 2.311558 -3.749706 -0.548780 10 6 0 2.922490 -3.580125 0.689598 11 6 0 3.005706 -2.319243 1.268088 12 6 0 2.474846 -1.212393 0.617424 13 6 0 -2.904269 -1.646312 0.902149 14 6 0 -4.263305 -1.703483 1.172810 15 6 0 -5.139720 -0.887036 0.468834 16 6 0 -4.661217 -0.006598 -0.499731 17 6 0 -3.306716 0.050883 -0.776174 18 6 0 2.904438 3.226155 1.103081 19 8 0 0.073788 3.553279 -0.293462 20 6 0 -0.190218 0.586992 2.371430 21 7 0 0.351258 1.339756 1.656766 22 6 0 -1.249407 3.349377 -0.678999 23 1 0 -0.388109 -1.469416 0.232281 24 1 0 1.318737 -2.770168 -2.186696 25 1 0 2.253057 -4.732565 -1.000440 26 1 0 3.341082 -4.437362 1.203770 27 1 0 3.482355 -2.191930 2.232266 28 1 0 2.528428 -0.227458 1.061637 29 1 0 -2.209041 -2.262915 1.461307 30 1 0 -4.636888 -2.377466 1.934126 31 1 0 -6.202608 -0.930626 0.678100 32 1 0 -5.349815 0.633818 -1.037854 33 1 0 -2.915230 0.730165 -1.523790 34 1 0 2.743300 3.947072 1.911237 35 1 0 3.456629 3.745426 0.313222 36 1 0 3.561551 2.442369 1.496228 37 1 0 -1.802198 2.716235 0.032452 38 1 0 -1.313993 2.866525 -1.665791 39 1 0 -1.771807 4.311037 -0.744650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796727 0.000000 3 N 2.798013 1.693166 0.000000 4 C 2.939941 2.596408 1.279882 0.000000 5 C 4.368860 3.970866 2.394105 1.456842 0.000000 6 Al 4.097375 3.222643 3.475521 4.035936 4.933103 7 O 2.632974 1.527739 2.567029 3.419984 4.683740 8 C 1.391943 2.717192 3.479333 3.462341 4.744623 9 C 2.394471 4.019692 4.717222 4.451480 5.609120 10 C 2.753222 4.548370 5.296653 4.929301 6.083449 11 C 2.386247 4.065852 4.877329 4.583466 5.800850 12 C 1.387209 2.788922 3.692759 3.627218 4.965082 13 C 5.015310 5.039765 3.630370 2.450202 1.396116 14 C 6.395442 6.321254 4.800858 3.729102 2.411173 15 C 7.110671 6.697943 5.044100 4.230680 2.774478 16 C 6.677756 5.942539 4.249418 3.751304 2.405393 17 C 5.376947 4.561183 2.868270 2.492738 1.398467 18 C 5.040593 4.533721 5.237446 5.769858 6.767160 19 O 5.276102 3.951462 3.729437 4.454972 5.002943 20 C 4.136134 4.202703 3.677636 3.150191 3.583809 21 N 3.868427 3.584981 3.306870 3.211059 3.896618 22 C 5.679882 4.251278 3.493181 4.142071 4.331926 23 H 2.412609 2.785244 2.079242 1.093558 2.170708 24 H 2.156849 2.822553 3.425062 3.561613 4.733818 25 H 3.378998 4.859960 5.460825 5.160510 6.192701 26 H 3.836935 5.631896 6.339323 5.885427 6.946372 27 H 3.369073 4.928578 5.704588 5.359871 6.496226 28 H 2.149550 2.944625 3.796074 3.833410 5.109629 29 H 4.658102 5.062843 3.924559 2.646636 2.150078 30 H 7.056505 7.184579 5.745932 4.594165 3.393590 31 H 8.188159 7.772322 6.109226 5.314775 3.858640 32 H 7.511012 6.590221 4.918735 4.629869 3.388863 33 H 5.314020 4.171302 2.562397 2.705932 2.145966 34 H 5.976530 5.493288 6.000208 6.430874 7.277274 35 H 5.462099 4.778034 5.658145 6.375030 7.427430 36 H 4.698236 4.583243 5.463584 5.872955 6.974840 37 H 5.551747 4.353355 3.289500 3.602058 3.549875 38 H 5.423452 3.823565 3.024870 3.880739 4.126180 39 H 6.771934 5.309709 4.538412 5.157250 5.172854 6 7 8 9 10 6 Al 0.000000 7 O 1.903367 0.000000 8 C 5.448085 3.889487 0.000000 9 C 6.427995 5.013119 1.387161 0.000000 10 C 6.325012 5.181504 2.403694 1.391250 0.000000 11 C 5.210982 4.319818 2.785712 2.414348 1.389748 12 C 3.928633 2.939777 2.429318 2.797257 2.410757 13 C 5.872222 5.736560 5.243049 5.808124 6.142958 14 C 6.952989 6.981424 6.572093 7.097868 7.442509 15 C 7.210205 7.318351 7.342613 8.046861 8.502982 16 C 6.466583 6.529120 7.005392 7.914092 8.467421 17 C 5.294064 5.182580 5.782151 6.786839 7.357698 18 C 1.945122 3.037365 6.416549 7.193246 6.818852 19 O 1.719330 2.922348 6.502597 7.642407 7.743834 20 C 3.065143 3.817529 5.220452 5.795987 5.466478 21 N 1.895004 2.877358 5.121971 5.883012 5.634881 22 C 2.841962 3.675106 6.746532 7.943199 8.203401 23 H 4.295080 3.600856 2.866656 3.619113 3.952758 24 H 5.897244 4.227296 1.085373 2.151269 3.391331 25 H 7.453897 5.977331 2.143138 1.083250 2.152321 26 H 7.300201 6.231872 3.384206 2.145745 1.083719 27 H 5.512582 4.923512 3.868778 3.395827 2.149502 28 H 3.092939 2.531752 3.407141 3.879009 3.396186 29 H 5.962935 5.755987 4.823981 5.165928 5.353802 30 H 7.771812 7.838196 7.158346 7.505249 7.754962 31 H 8.184845 8.372638 8.388243 9.052263 9.501968 32 H 6.992037 7.117640 7.857972 8.840312 9.443116 33 H 4.913519 4.729209 5.799675 6.952640 7.586611 34 H 2.557812 4.014096 7.364182 8.091877 7.627792 35 H 2.558503 3.269573 6.785979 7.630940 7.354636 36 H 2.566447 3.217959 6.037420 6.639753 6.109786 37 H 3.058893 3.948134 6.576214 7.685650 7.899283 38 H 3.318073 3.562560 6.345633 7.626719 8.065665 39 H 3.691639 4.680024 7.833340 9.038131 9.293220 11 12 13 14 15 11 C 0.000000 12 C 1.389350 0.000000 13 C 5.959409 5.404093 0.000000 14 C 7.295667 6.778813 1.386905 0.000000 15 C 8.308910 7.622962 2.400313 1.389342 0.000000 16 C 8.200928 7.322934 2.782229 2.415604 1.393648 17 C 7.045791 6.079838 2.420579 2.791308 2.406167 18 C 5.548776 4.485657 7.584351 8.699582 9.056991 19 O 6.746932 5.413540 6.110159 6.970930 6.890439 20 C 4.458419 3.662908 3.809529 4.824211 5.503653 21 N 4.537118 3.478983 4.481573 5.548847 6.043229 22 C 7.350536 6.029968 5.495043 6.167995 5.865087 23 H 3.648709 2.900156 2.609804 3.994563 4.793009 24 H 3.871012 3.409742 5.351429 6.601765 7.232545 25 H 3.396590 3.880500 6.304190 7.507418 8.461680 26 H 2.145470 3.390367 6.847287 8.080950 9.223283 27 H 1.083070 2.140626 6.546440 7.833025 8.896776 28 H 2.155455 1.081802 5.617186 6.951161 7.719258 29 H 5.218630 4.873862 1.084527 2.148533 3.386285 30 H 7.671782 7.325835 2.145118 1.083245 2.149722 31 H 9.331098 8.682239 3.382521 2.145447 1.084169 32 H 9.157110 8.208152 3.865656 3.395661 2.151103 33 H 7.221562 6.116473 3.396019 3.874481 3.396211 34 H 6.304697 5.325984 8.012443 9.031421 9.359013 35 H 6.155917 5.063241 8.359348 9.488250 9.766327 36 H 4.799371 3.912865 7.673139 8.861211 9.372971 37 H 7.070982 5.836901 4.582876 5.185689 4.930826 38 H 7.359323 6.017137 5.430376 6.135232 5.769058 39 H 8.416434 7.099126 6.283663 6.786654 6.311525 16 17 18 19 20 16 C 0.000000 17 C 1.383618 0.000000 18 C 8.382054 7.224430 0.000000 19 O 5.927524 4.891584 3.173314 0.000000 20 C 5.346564 4.461770 4.260374 3.996273 0.000000 21 N 5.620325 4.578336 3.222390 2.963117 1.170723 22 C 4.789066 3.888705 4.521662 1.393219 4.249443 23 H 4.575493 3.441883 5.800650 5.071215 2.973876 24 H 6.800223 5.598457 7.020896 6.717159 5.858668 25 H 8.390034 7.337762 8.257743 8.596758 6.755501 26 H 9.304320 8.261824 7.676606 8.761692 6.251212 27 H 8.863252 7.757087 5.564592 7.141782 4.607555 28 H 7.360546 6.124045 3.474268 4.706964 3.125688 29 H 3.866498 3.400716 7.510385 6.489887 3.609148 30 H 3.397833 3.874527 9.432009 7.894704 5.362100 31 H 2.148720 3.385921 10.019867 7.774476 6.428015 32 H 1.083456 2.140688 8.912716 6.204260 6.184404 33 H 2.154063 1.083336 6.855578 4.291608 4.755936 34 H 8.733336 7.681482 1.094898 3.484547 4.484132 35 H 8.979867 7.783269 1.094731 3.442180 5.245133 36 H 8.808814 7.619456 1.095756 4.074506 4.276000 37 H 3.983846 3.165684 4.853729 2.079948 3.550067 38 H 4.562723 3.562331 5.058770 2.069022 4.770565 39 H 5.201024 4.528339 5.143768 2.045480 5.106847 21 22 23 24 25 21 N 0.000000 22 C 3.472247 0.000000 23 H 3.235316 4.979260 0.000000 24 H 5.709614 6.805685 3.233687 0.000000 25 H 6.895699 8.814100 4.375328 2.476118 0.000000 26 H 6.520686 9.233131 4.864088 4.285402 2.475779 27 H 4.754763 7.846726 4.416158 4.954072 4.291432 28 H 2.747800 5.485945 3.276656 4.298883 4.962256 29 H 4.424090 6.082732 2.335796 5.100044 5.663011 30 H 6.227059 7.148438 4.666150 7.252921 7.850447 31 H 7.004683 6.685383 5.856403 8.256005 9.421811 32 H 6.345200 4.931165 5.536729 7.574731 9.306080 33 H 4.599726 3.216971 3.782629 5.533377 7.538336 34 H 3.547495 4.796694 6.477882 7.996484 9.168113 35 H 4.151589 4.825778 6.479440 7.298846 8.663177 36 H 3.398163 5.357200 5.700827 6.764960 7.708773 37 H 3.028277 1.101185 4.422585 6.690701 8.543804 38 H 4.017894 1.100489 4.822896 6.242990 8.420969 39 H 4.370665 1.096359 6.023509 7.859672 9.902106 26 27 28 29 30 26 H 0.000000 27 H 2.473808 0.000000 28 H 4.289977 2.477802 0.000000 29 H 5.966441 5.743815 5.171696 0.000000 30 H 8.271916 8.126833 7.531635 2.476110 0.000000 31 H 10.181137 9.889632 8.767698 4.282171 2.474354 32 H 10.308901 9.832892 8.198559 4.949882 4.290543 33 H 8.560628 7.973436 6.102039 4.285795 4.957687 34 H 8.435436 6.191656 4.265523 7.955631 9.719438 35 H 8.231916 6.239838 4.147950 8.337751 10.277264 36 H 6.889472 4.693053 2.895546 7.445848 9.520345 37 H 8.888153 7.540276 5.336560 5.196065 6.131690 38 H 9.124191 7.986724 5.637002 6.073797 7.176383 39 H 10.318549 8.874504 6.507889 6.947969 7.753748 31 32 33 34 35 31 H 0.000000 32 H 2.473709 0.000000 33 H 4.291084 2.484476 0.000000 34 H 10.263618 9.228939 7.359814 0.000000 35 H 10.737759 9.437212 7.284710 1.761576 0.000000 36 H 10.362685 9.439538 7.348526 1.762356 1.763085 37 H 5.751528 4.250601 2.757753 5.070142 5.365941 38 H 6.618968 4.654798 2.673603 5.515826 5.239065 39 H 7.009369 5.139071 3.838896 5.250942 5.364285 36 37 38 39 36 H 0.000000 37 H 5.566637 0.000000 38 H 5.826594 1.773404 0.000000 39 H 6.079323 1.774318 1.773333 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2809072 0.2148793 0.1483318 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2043.8762789091 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2043.8451854443 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46725846 A.U. after 5 cycles Convg = 0.6333D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12564983D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045930 0.000017404 -0.000037322 2 16 0.000221305 -0.000018760 -0.000261285 3 7 0.000077426 -0.000016122 -0.000193579 4 6 0.000062389 0.000057928 -0.000106654 5 6 0.000069715 0.000104891 -0.000077306 6 13 -0.000215305 -0.000206936 -0.000029946 7 8 0.000011463 0.000023577 -0.000105252 8 6 0.000190364 0.000023630 -0.000069080 9 6 0.000117589 0.000032007 0.000003019 10 6 -0.000109187 0.000030558 0.000115769 11 6 -0.000247244 0.000025322 0.000146422 12 6 -0.000157507 0.000017803 0.000064619 13 6 0.000087935 0.000200998 0.000016784 14 6 0.000096800 0.000255698 0.000073064 15 6 0.000089848 0.000212398 0.000032228 16 6 0.000072913 0.000118586 -0.000062378 17 6 0.000064008 0.000067413 -0.000115990 18 6 -0.000129431 0.000069101 -0.000107444 19 8 -0.000377657 -0.000293625 0.000132549 20 6 0.000298473 -0.000206865 0.000179536 21 7 0.000145601 -0.000234276 0.000057160 22 6 -0.000318021 -0.000315458 0.000272777 23 1 0.000004982 0.000008314 -0.000004547 24 1 0.000029436 0.000001614 -0.000012400 25 1 0.000019546 0.000003082 -0.000002138 26 1 -0.000014816 0.000002949 0.000014959 27 1 -0.000034973 0.000002520 0.000019546 28 1 -0.000021356 0.000001003 0.000007976 29 1 0.000008089 0.000019986 0.000003989 30 1 0.000009238 0.000027871 0.000012319 31 1 0.000008110 0.000021424 0.000006314 32 1 0.000005612 0.000007391 -0.000007589 33 1 0.000004654 0.000000221 -0.000014960 34 1 -0.000011804 0.000002341 -0.000006136 35 1 -0.000019814 0.000012220 -0.000011122 36 1 -0.000002079 0.000009964 -0.000015256 37 1 -0.000016879 -0.000023098 0.000033100 38 1 -0.000034455 -0.000034119 0.000027302 39 1 -0.000030899 -0.000028957 0.000020954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377657 RMS 0.000114866 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000011 Magnitude of corrector gradient = 0.0012422459 Magnitude of analytic gradient = 0.0012424671 Magnitude of difference = 0.0000022594 Angle between gradients (degrees)= 0.1037 Pt 92 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.869056 -1.397474 -0.616712 2 16 0 1.187417 -0.023055 -1.551892 3 7 0 -0.477826 -0.010022 -1.245964 4 6 0 -0.991653 -0.771988 -0.355185 5 6 0 -2.421943 -0.777365 -0.078363 6 13 0 1.221666 2.506988 0.443878 7 8 0 1.741343 1.221146 -0.859709 8 6 0 1.786012 -2.651895 -1.214237 9 6 0 2.311504 -3.749732 -0.548787 10 6 0 2.922504 -3.580164 0.689558 11 6 0 3.005794 -2.319280 1.268032 12 6 0 2.474937 -1.212416 0.617389 13 6 0 -2.904286 -1.646296 0.902168 14 6 0 -4.263327 -1.703434 1.172813 15 6 0 -5.139718 -0.886982 0.468813 16 6 0 -4.661185 -0.006563 -0.499755 17 6 0 -3.306679 0.050894 -0.776172 18 6 0 2.904403 3.226240 1.103095 19 8 0 0.073763 3.553251 -0.293513 20 6 0 -0.190284 0.586970 2.371301 21 7 0 0.351231 1.339798 1.656737 22 6 0 -1.249468 3.349268 -0.678887 23 1 0 -0.388103 -1.469450 0.232303 24 1 0 1.318628 -2.770173 -2.186655 25 1 0 2.252945 -4.732592 -1.000438 26 1 0 3.341095 -4.437411 1.203713 27 1 0 3.482501 -2.191977 2.232181 28 1 0 2.528578 -0.227475 1.061586 29 1 0 -2.209078 -2.262908 1.461341 30 1 0 -4.636934 -2.377401 1.934132 31 1 0 -6.202610 -0.930554 0.678061 32 1 0 -5.349764 0.633858 -1.037895 33 1 0 -2.915166 0.730171 -1.523780 34 1 0 2.743218 3.947169 1.911231 35 1 0 3.456605 3.745512 0.313245 36 1 0 3.561525 2.442481 1.496279 37 1 0 -1.802136 2.716102 0.032636 38 1 0 -1.314141 2.866403 -1.665667 39 1 0 -1.771930 4.310899 -0.744487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796725 0.000000 3 N 2.798006 1.693162 0.000000 4 C 2.939947 2.596412 1.279882 0.000000 5 C 4.368870 3.970863 2.394096 1.456841 0.000000 6 Al 4.097413 3.222638 3.475511 4.035960 4.933112 7 O 2.632970 1.527740 2.567037 3.420000 4.683748 8 C 1.391942 2.717190 3.479290 3.462289 4.744571 9 C 2.394471 4.019691 4.717187 4.451437 5.609080 10 C 2.753222 4.548368 5.296641 4.929297 6.083461 11 C 2.386244 4.065847 4.877341 4.583506 5.800914 12 C 1.387207 2.788918 3.692782 3.627275 4.965155 13 C 5.015347 5.039778 3.630369 2.450207 1.396115 14 C 6.395478 6.321259 4.800849 3.729105 2.411171 15 C 7.110688 6.697929 5.044081 4.230678 2.774476 16 C 6.677752 5.942509 4.249393 3.751299 2.405393 17 C 5.376935 4.561152 2.868244 2.492731 1.398467 18 C 5.040676 4.533753 5.237455 5.769893 6.767175 19 O 5.276099 3.951419 3.729387 4.454954 5.002907 20 C 4.136076 4.202576 3.677457 3.150030 3.583653 21 N 3.868466 3.584952 3.306815 3.211045 3.896594 22 C 5.679844 4.251249 3.493113 4.141981 4.331793 23 H 2.412629 2.785261 2.079244 1.093557 2.170713 24 H 2.156848 2.822551 3.424993 3.561519 4.733713 25 H 3.378998 4.859958 5.460775 5.160441 6.192626 26 H 3.836934 5.631893 6.339310 5.885422 6.946384 27 H 3.369070 4.928574 5.704613 5.359933 6.496322 28 H 2.149547 2.944617 3.796122 3.833505 5.109748 29 H 4.658161 5.062875 3.924568 2.646646 2.150079 30 H 7.056556 7.184593 5.745927 4.594170 3.393588 31 H 8.188178 7.772307 6.109207 5.314773 3.858639 32 H 7.510997 6.590180 4.918705 4.629863 3.388863 33 H 5.313985 4.171251 2.562361 2.705919 2.145965 34 H 5.976610 5.493307 6.000197 6.430890 7.277265 35 H 5.462183 4.778081 5.658173 6.375078 7.427456 36 H 4.698345 4.583297 5.463610 5.873004 6.974869 37 H 5.551650 4.353291 3.289433 3.601952 3.549760 38 H 5.423440 3.823573 3.024796 3.880625 4.125992 39 H 6.771900 5.309689 4.538341 5.157144 5.172685 6 7 8 9 10 6 Al 0.000000 7 O 1.903364 0.000000 8 C 5.448110 3.889490 0.000000 9 C 6.428039 5.013122 1.387160 0.000000 10 C 6.325080 5.181501 2.403692 1.391248 0.000000 11 C 5.211066 4.319807 2.785706 2.414345 1.389748 12 C 3.928709 2.939762 2.429315 2.797258 2.410759 13 C 5.872247 5.736576 5.243024 5.808113 6.143007 14 C 6.952996 6.981431 6.572069 7.097862 7.442569 15 C 7.210191 7.318345 7.342568 8.046835 8.503022 16 C 6.466554 6.529104 7.005328 7.914045 8.467434 17 C 5.294037 5.182566 5.782082 6.786784 7.357695 18 C 1.945120 3.037385 6.416642 7.193361 6.818980 19 O 1.719330 2.922348 6.502566 7.642396 7.743861 20 C 3.065132 3.817433 5.220352 5.795934 5.466509 21 N 1.894998 2.877324 5.121982 5.883054 5.634972 22 C 2.841926 3.675126 6.746458 7.943127 8.203355 23 H 4.295135 3.600881 2.866607 3.619070 3.952761 24 H 5.897248 4.227304 1.085373 2.151267 3.391328 25 H 7.453933 5.977336 2.143138 1.083250 2.152321 26 H 7.300274 6.231869 3.384204 2.145744 1.083719 27 H 5.512683 4.923498 3.868772 3.395824 2.149500 28 H 3.093036 2.531723 3.407138 3.879010 3.396191 29 H 5.962981 5.756017 4.823980 5.165939 5.353873 30 H 7.771828 7.838208 7.158339 7.505263 7.755045 31 H 8.184828 8.372630 8.388200 9.052241 9.502015 32 H 6.991993 7.117616 7.857899 8.840256 9.443119 33 H 4.913465 4.729178 5.799592 6.952570 7.586584 34 H 2.557805 4.014108 7.364267 8.091993 7.627934 35 H 2.558508 3.269613 6.786081 7.631058 7.354755 36 H 2.566447 3.217982 6.037550 6.639907 6.109943 37 H 3.058795 3.948090 6.576085 7.685512 7.899161 38 H 3.318084 3.562642 6.345577 7.626662 8.065636 39 H 3.691602 4.680057 7.833270 9.038059 9.293174 11 12 13 14 15 11 C 0.000000 12 C 1.389350 0.000000 13 C 5.959514 5.404201 0.000000 14 C 7.295783 6.778923 1.386905 0.000000 15 C 8.309006 7.623054 2.400314 1.389342 0.000000 16 C 8.200994 7.323000 2.782230 2.415604 1.393648 17 C 7.045836 6.079888 2.420579 2.791306 2.406166 18 C 5.548899 4.485757 7.584382 8.699592 9.056974 19 O 6.746989 5.413590 6.110133 6.970883 6.890370 20 C 4.458521 3.662977 3.809414 4.824107 5.503534 21 N 4.537251 3.479104 4.481576 5.548837 6.043197 22 C 7.350523 6.029966 5.494890 6.167815 5.864902 23 H 3.648764 2.900234 2.609822 3.994580 4.793021 24 H 3.871007 3.409739 5.351348 6.601680 7.232437 25 H 3.396588 3.880501 6.304139 7.507371 8.461612 26 H 2.145470 3.390369 6.847338 8.081016 9.223330 27 H 1.083070 2.140626 6.546583 7.833185 8.896917 28 H 2.155459 1.081803 5.617338 6.951317 7.719397 29 H 5.218758 4.873991 1.084527 2.148534 3.386286 30 H 7.671920 7.325962 2.145118 1.083245 2.149721 31 H 9.331202 8.682335 3.382521 2.145447 1.084169 32 H 9.157165 8.208205 3.865658 3.395661 2.151103 33 H 7.221574 6.116491 3.396018 3.874479 3.396209 34 H 6.304842 5.326097 8.012451 9.031404 9.358967 35 H 6.156018 5.063322 8.359388 9.488269 9.766319 36 H 4.799511 3.912978 7.673187 8.861240 9.372974 37 H 7.070888 5.836826 4.582722 5.185535 4.930712 38 H 7.359330 6.017160 5.430174 6.134989 5.768791 39 H 8.416422 7.099126 6.283460 6.786406 6.311264 16 17 18 19 20 16 C 0.000000 17 C 1.383617 0.000000 18 C 8.382020 7.224403 0.000000 19 O 5.927440 4.891508 3.173322 0.000000 20 C 5.346419 4.461601 4.260421 3.996221 0.000000 21 N 5.620272 4.578277 3.222402 2.963080 1.170722 22 C 4.788894 3.888553 4.521641 1.393220 4.249213 23 H 4.575497 3.441882 5.800723 5.071226 2.973770 24 H 6.800098 5.598334 7.020976 6.717095 5.858514 25 H 8.389948 7.337674 8.257861 8.596731 6.755423 26 H 9.304338 8.261823 7.676742 8.761725 6.251264 27 H 8.863359 7.757166 5.564720 7.141868 4.607738 28 H 7.360658 6.124138 3.474351 4.707048 3.125842 29 H 3.866499 3.400717 7.510444 6.489883 3.609066 30 H 3.397832 3.874526 9.432029 7.894663 5.362024 31 H 2.148720 3.385920 10.019844 7.774402 6.427908 32 H 1.083455 2.140688 8.912662 6.204160 6.184258 33 H 2.154063 1.083335 6.855525 4.291508 4.755749 34 H 8.733272 7.681428 1.094899 3.484546 4.484199 35 H 8.979842 7.783254 1.094730 3.442201 5.245169 36 H 8.808799 7.619446 1.095756 4.074513 4.276057 37 H 3.983781 3.165620 4.853620 2.079949 3.549736 38 H 4.562455 3.562092 5.058818 2.069020 4.770324 39 H 5.200785 4.528145 5.143747 2.045480 5.106603 21 22 23 24 25 21 N 0.000000 22 C 3.472082 0.000000 23 H 3.235352 4.979183 0.000000 24 H 5.709586 6.805589 3.233600 0.000000 25 H 6.895725 8.814010 4.375258 2.476116 0.000000 26 H 6.520787 9.233083 4.864088 4.285400 2.475780 27 H 4.754936 7.846735 4.416235 4.954066 4.291429 28 H 2.747979 5.485980 3.276774 4.298879 4.962258 29 H 4.424121 6.082594 2.335821 5.099991 5.662981 30 H 6.227062 7.148254 4.666172 7.252853 7.850418 31 H 7.004651 6.685193 5.856415 8.255896 9.421744 32 H 6.345135 4.931000 5.536731 7.574598 9.305986 33 H 4.599640 3.216841 3.782619 5.533247 7.538239 34 H 3.547500 4.796638 6.477942 7.996549 9.168230 35 H 4.151601 4.825813 6.479520 7.298945 8.663303 36 H 3.398183 5.357170 5.700913 6.765084 7.708934 37 H 3.028020 1.101184 4.422466 6.690563 8.543651 38 H 4.017755 1.100489 4.822806 6.242907 8.420889 39 H 4.370484 1.096359 6.023415 7.859578 9.902013 26 27 28 29 30 26 H 0.000000 27 H 2.473806 0.000000 28 H 4.289982 2.477808 0.000000 29 H 5.966512 5.743979 5.171864 0.000000 30 H 8.272007 8.127019 7.531805 2.476111 0.000000 31 H 10.181192 9.889785 8.767842 4.282171 2.474353 32 H 10.308909 9.832988 8.198658 4.949883 4.290543 33 H 8.560603 7.973477 6.102095 4.285794 4.957685 34 H 8.435592 6.191822 4.265632 7.955670 9.719432 35 H 8.232042 6.239933 4.147997 8.337818 10.277292 36 H 6.889637 4.693187 2.895618 7.445924 9.520385 37 H 8.888025 7.540200 5.336522 5.195897 6.131521 38 H 9.124158 7.986752 5.637063 6.073625 7.176141 39 H 10.318500 8.874514 6.507927 6.947785 7.753490 31 32 33 34 35 31 H 0.000000 32 H 2.473709 0.000000 33 H 4.291083 2.484477 0.000000 34 H 10.263563 9.228853 7.359734 0.000000 35 H 10.737743 9.437167 7.284670 1.761575 0.000000 36 H 10.362683 9.439504 7.348490 1.762355 1.763085 37 H 5.751422 4.250582 2.757751 5.069998 5.365891 38 H 6.618691 4.654526 2.673369 5.515833 5.239174 39 H 7.009094 5.138833 3.838737 5.250876 5.364331 36 37 38 39 36 H 0.000000 37 H 5.566505 0.000000 38 H 5.826640 1.773405 0.000000 39 H 6.079290 1.774320 1.773333 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2809096 0.2148805 0.1483313 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2043.8807970179 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2043.8497031742 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46725847 A.U. after 5 cycles Convg = 0.2936D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12566750D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045938 0.000017493 -0.000037482 2 16 0.000221786 -0.000018716 -0.000262581 3 7 0.000077871 -0.000015575 -0.000194372 4 6 0.000062453 0.000058353 -0.000106711 5 6 0.000069778 0.000105397 -0.000077341 6 13 -0.000214898 -0.000207583 -0.000030018 7 8 0.000011985 0.000023420 -0.000105628 8 6 0.000189777 0.000023203 -0.000070141 9 6 0.000117137 0.000031631 0.000002580 10 6 -0.000108668 0.000030750 0.000116081 11 6 -0.000246393 0.000025693 0.000147632 12 6 -0.000157829 0.000018186 0.000065637 13 6 0.000087796 0.000200911 0.000016836 14 6 0.000096746 0.000254907 0.000072835 15 6 0.000089650 0.000212202 0.000032474 16 6 0.000072620 0.000118857 -0.000061905 17 6 0.000063837 0.000067236 -0.000116206 18 6 -0.000128890 0.000068790 -0.000107391 19 8 -0.000377827 -0.000293236 0.000132368 20 6 0.000298522 -0.000206878 0.000181474 21 7 0.000146013 -0.000235586 0.000058034 22 6 -0.000318505 -0.000314290 0.000271646 23 1 0.000005013 0.000008398 -0.000004636 24 1 0.000029414 0.000001637 -0.000012589 25 1 0.000019566 0.000003056 -0.000002166 26 1 -0.000014816 0.000002987 0.000015123 27 1 -0.000035098 0.000002569 0.000019761 28 1 -0.000021774 0.000000852 0.000008109 29 1 0.000008144 0.000020095 0.000003992 30 1 0.000009307 0.000027926 0.000012315 31 1 0.000008152 0.000021509 0.000006368 32 1 0.000005618 0.000007468 -0.000007634 33 1 0.000004536 0.000000182 -0.000015270 34 1 -0.000011857 0.000002338 -0.000006202 35 1 -0.000019864 0.000012267 -0.000011199 36 1 -0.000002090 0.000009992 -0.000015356 37 1 -0.000017257 -0.000023186 0.000033153 38 1 -0.000034781 -0.000034223 0.000027351 39 1 -0.000031113 -0.000029034 0.000021056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377827 RMS 0.000114914 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000010 Magnitude of corrector gradient = 0.0012418009 Magnitude of analytic gradient = 0.0012429845 Magnitude of difference = 0.0000018965 Angle between gradients (degrees)= 0.0683 Pt 92 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17236 NET REACTION COORDINATE UP TO THIS POINT = 8.78769 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870030 -1.397089 -0.617509 2 16 0 1.189197 -0.023209 -1.554022 3 7 0 -0.476407 -0.010309 -1.249563 4 6 0 -0.990321 -0.770721 -0.357492 5 6 0 -2.420452 -0.775105 -0.080036 6 13 0 1.219609 2.504990 0.443596 7 8 0 1.741516 1.221532 -0.861434 8 6 0 1.790135 -2.651381 -1.215739 9 6 0 2.314066 -3.749030 -0.548715 10 6 0 2.920155 -3.579480 0.692065 11 6 0 3.000430 -2.318715 1.271223 12 6 0 2.471478 -1.212019 0.618806 13 6 0 -2.902388 -1.641987 0.902518 14 6 0 -4.261233 -1.697979 1.174378 15 6 0 -5.137791 -0.882452 0.469522 16 6 0 -4.659643 -0.004036 -0.501075 17 6 0 -3.305329 0.052329 -0.778671 18 6 0 2.901649 3.227674 1.100775 19 8 0 0.067697 3.548539 -0.291351 20 6 0 -0.183821 0.582561 2.375252 21 7 0 0.353923 1.335432 1.657826 22 6 0 -1.256274 3.342568 -0.673098 23 1 0 -0.386829 -1.467294 0.231109 24 1 0 1.326230 -2.769740 -2.189825 25 1 0 2.258017 -4.731768 -1.000962 26 1 0 3.337307 -4.436624 1.207568 27 1 0 3.473445 -2.191318 2.237192 28 1 0 2.523021 -0.227302 1.063629 29 1 0 -2.206987 -2.257791 1.462342 30 1 0 -4.634544 -2.370325 1.937279 31 1 0 -6.200538 -0.925116 0.679708 32 1 0 -5.348366 0.635729 -1.039812 33 1 0 -2.914031 0.730240 -1.527645 34 1 0 2.740252 3.947700 1.909667 35 1 0 3.451542 3.748601 0.310389 36 1 0 3.561014 2.444964 1.492320 37 1 0 -1.806566 2.710231 0.041011 38 1 0 -1.322919 2.857741 -1.658800 39 1 0 -1.779782 4.303595 -0.739216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796702 0.000000 3 N 2.797932 1.693251 0.000000 4 C 2.939652 2.596297 1.279892 0.000000 5 C 4.368521 3.970837 2.394163 1.456803 0.000000 6 Al 4.095756 3.222296 3.474189 4.031850 4.927804 7 O 2.633096 1.527781 2.566565 3.418473 4.681786 8 C 1.391945 2.717141 3.480463 3.464738 4.747555 9 C 2.394478 4.019666 4.717622 4.452624 5.610663 10 C 2.753285 4.548427 5.295804 4.927730 6.081344 11 C 2.386317 4.065947 4.875602 4.579857 5.796084 12 C 1.387251 2.789032 3.691197 3.623804 4.960872 13 C 5.014623 5.039455 3.630319 2.450048 1.396124 14 C 6.394824 6.321092 4.800899 3.728981 2.411167 15 C 7.110277 6.698045 5.044243 4.230596 2.774431 16 C 6.677633 5.942895 4.249675 3.751313 2.405369 17 C 5.376907 4.561540 2.868530 2.492803 1.398480 18 C 5.040355 4.533065 5.236400 5.767246 6.763232 19 O 5.273900 3.950884 3.725535 4.447446 4.992938 20 C 4.134482 4.206106 3.684614 3.154315 3.588065 21 N 3.865541 3.586022 3.309589 3.210043 3.895084 22 C 5.678135 4.252624 3.490313 4.133942 4.319984 23 H 2.412156 2.784948 2.079235 1.093557 2.170612 24 H 2.156865 2.822491 3.427544 3.566501 4.739979 25 H 3.379002 4.859916 5.461782 5.162911 6.196077 26 H 3.837001 5.631961 6.338310 5.883589 6.943805 27 H 3.369133 4.928671 5.702245 5.354969 6.489470 28 H 2.149657 2.944968 3.794010 3.828637 5.103526 29 H 4.657108 5.062201 3.924349 2.646404 2.150083 30 H 7.055751 7.184296 5.745933 4.594026 3.393596 31 H 8.187771 7.772462 6.109389 5.314695 3.858596 32 H 7.511055 6.590778 4.919080 4.629927 3.388850 33 H 5.314238 4.171914 2.562763 2.706068 2.145986 34 H 5.975841 5.492816 5.999455 6.428116 7.273009 35 H 5.462628 4.777110 5.656115 6.371850 7.422712 36 H 4.698104 4.582313 5.463246 5.871719 6.972738 37 H 5.551675 4.357800 3.291845 3.597511 3.541055 38 H 5.420590 3.823817 3.018239 3.869077 4.110309 39 H 6.770062 5.310365 4.535306 5.149528 5.161217 6 7 8 9 10 6 Al 0.000000 7 O 1.903354 0.000000 8 C 5.446747 3.889390 0.000000 9 C 6.426140 5.013191 1.387175 0.000000 10 C 6.322529 5.181917 2.403753 1.391268 0.000000 11 C 5.208111 4.320468 2.785760 2.414347 1.389746 12 C 3.926071 2.940430 2.429310 2.797196 2.410716 13 C 5.865057 5.733858 5.246491 5.810086 6.140048 14 C 6.945402 6.978615 6.575765 7.100029 7.439423 15 C 7.203608 7.315945 7.346112 8.048865 8.500234 16 C 6.461673 6.527382 7.008482 7.915798 8.465266 17 C 5.290043 5.181171 5.784880 6.788284 7.355934 18 C 1.945100 3.036574 6.415995 7.193085 6.819438 19 O 1.719315 2.922606 6.500792 7.639824 7.740302 20 C 3.065394 3.819862 5.220163 5.792383 5.458056 21 N 1.895160 2.878378 5.120035 5.879008 5.628020 22 C 2.842277 3.677092 6.745554 7.940627 8.198840 23 H 4.290085 3.599068 2.869600 3.620674 3.950944 24 H 5.896529 4.226977 1.085385 2.151294 3.391396 25 H 7.452229 5.977293 2.143141 1.083256 2.152333 26 H 7.297554 6.232339 3.384264 2.145772 1.083722 27 H 5.509272 4.924288 3.868840 3.395866 2.149544 28 H 3.090104 2.532931 3.407169 3.878902 3.396008 29 H 5.955123 5.752939 4.827423 5.167984 5.350493 30 H 7.763433 7.835074 7.162194 7.507608 7.751523 31 H 8.178017 8.370151 8.391875 9.054390 9.499097 32 H 6.988057 7.116278 7.860932 8.841954 9.441178 33 H 4.911467 4.728565 5.801881 6.953787 7.585416 34 H 2.557954 4.013536 7.363339 8.091040 7.627146 35 H 2.558483 3.268552 6.785950 7.631931 7.357229 36 H 2.566242 3.216756 6.036749 6.639749 6.111058 37 H 3.059728 3.952154 6.577429 7.684363 7.894696 38 H 3.317974 3.564230 6.343330 7.622950 8.060277 39 H 3.691933 4.681195 7.832182 9.035521 9.288748 11 12 13 14 15 11 C 0.000000 12 C 1.389322 0.000000 13 C 5.952912 5.398501 0.000000 14 C 7.288788 6.773050 1.386903 0.000000 15 C 8.302783 7.617865 2.400292 1.389338 0.000000 16 C 8.196066 7.318896 2.782247 2.415640 1.393664 17 C 7.041769 6.076432 2.420633 2.791366 2.406183 18 C 5.549887 4.486448 7.578902 8.693350 9.051199 19 O 6.742940 5.410126 6.098221 6.958012 6.878206 20 C 4.446992 3.654618 3.808959 4.823717 5.506349 21 N 4.528383 3.471759 4.476503 5.543912 6.040695 22 C 7.345069 6.025729 5.480698 6.152240 5.850004 23 H 3.644212 2.895755 2.609473 3.994243 4.792756 24 H 3.871075 3.409764 5.358696 6.609559 7.239996 25 H 3.396590 3.880444 6.308706 7.512430 8.466258 26 H 2.145478 3.390336 6.843745 8.077071 9.219768 27 H 1.083083 2.140593 6.537153 7.822928 8.887697 28 H 2.155232 1.081754 5.609132 6.942712 7.711694 29 H 5.211279 4.867569 1.084527 2.148543 3.386275 30 H 7.664145 7.319536 2.145127 1.083249 2.149728 31 H 9.324688 8.676974 3.382505 2.145442 1.084172 32 H 9.152706 8.204581 3.865675 3.395687 2.151117 33 H 7.218770 6.114191 3.396070 3.874549 3.396257 34 H 6.304226 5.325529 8.006144 9.024141 9.352430 35 H 6.159467 5.065905 8.353532 9.481487 9.759540 36 H 4.801644 3.914542 7.669850 8.857347 9.369472 37 H 7.064767 5.832629 4.569992 5.171288 4.918135 38 H 7.353372 6.012311 5.413191 6.116794 5.750831 39 H 8.411140 7.095029 6.269408 6.770400 6.295423 16 17 18 19 20 16 C 0.000000 17 C 1.383619 0.000000 18 C 8.377530 7.220922 0.000000 19 O 5.917137 4.882445 3.173681 0.000000 20 C 5.352600 4.469025 4.259229 3.996380 0.000000 21 N 5.620576 4.579628 3.222079 2.962947 1.170762 22 C 4.776220 3.877557 4.521963 1.393217 4.249732 23 H 4.575386 3.441882 5.797683 5.063411 2.973292 24 H 6.806737 5.604175 7.019898 6.716305 5.861578 25 H 8.393769 7.340833 8.257378 8.594448 6.753036 26 H 9.301532 8.259567 7.677413 8.757850 6.241318 27 H 8.856039 7.751204 5.566316 7.137129 4.592283 28 H 7.354509 6.118981 3.475860 4.703357 3.115000 29 H 3.866515 3.400757 7.504613 6.477893 3.604748 30 H 3.397870 3.874590 9.425048 7.881041 5.359132 31 H 2.148719 3.385926 10.013629 7.761914 6.430306 32 H 1.083456 2.140689 8.908594 6.195030 6.191770 33 H 2.154105 1.083347 6.853313 4.285082 4.765339 34 H 8.728479 7.677899 1.094894 3.485163 4.482313 35 H 8.973967 7.778418 1.094741 3.442750 5.244361 36 H 8.806272 7.617662 1.095767 4.074632 4.274564 37 H 3.975066 3.159528 4.853672 2.079924 3.550910 38 H 4.545748 3.546113 5.059553 2.069041 4.769440 39 H 5.187099 4.516870 5.143828 2.045451 5.108139 21 22 23 24 25 21 N 0.000000 22 C 3.471964 0.000000 23 H 3.231023 4.970744 0.000000 24 H 5.709837 6.806622 3.239114 0.000000 25 H 6.892434 8.812074 4.378357 2.476121 0.000000 26 H 6.513060 9.227877 4.862055 4.285465 2.475799 27 H 4.743949 7.839893 4.410249 4.954148 4.291479 28 H 2.738649 5.481174 3.270764 4.298984 4.962155 29 H 4.416756 6.068606 2.335336 5.107253 5.667865 30 H 6.220574 7.131895 4.665787 7.261085 7.856022 31 H 7.001982 6.670004 5.856142 8.263721 9.426686 32 H 6.346884 4.920028 5.536677 7.580896 9.309598 33 H 4.603586 3.209777 3.782740 5.537884 7.540624 34 H 3.547102 4.796778 6.474438 7.995579 9.167196 35 H 4.151411 4.826556 6.476491 7.297725 8.663764 36 H 3.397629 5.357330 5.699288 6.763549 7.708420 37 H 3.028510 1.101192 4.416277 6.694858 8.543413 38 H 4.016121 1.100503 4.811855 6.242477 8.417631 39 H 4.371326 1.096360 6.015397 7.860257 9.900006 26 27 28 29 30 26 H 0.000000 27 H 2.473875 0.000000 28 H 4.289775 2.477482 0.000000 29 H 5.962501 5.733421 5.162832 0.000000 30 H 8.267556 8.115509 7.522403 2.476139 0.000000 31 H 10.177416 9.880029 8.759841 4.282171 2.474358 32 H 10.306328 9.826256 8.193169 4.949899 4.290568 33 H 8.559036 7.969276 6.098617 4.285821 4.957758 34 H 8.434827 6.191316 4.265397 7.948799 9.711118 35 H 8.235040 6.244653 4.151786 8.332028 10.269996 36 H 6.891109 4.696554 2.898657 7.442220 9.515890 37 H 8.882444 7.531727 5.331057 5.182834 6.115991 38 H 9.118198 7.979778 5.632084 6.057374 7.157606 39 H 10.313389 8.867880 6.503337 6.934057 7.736568 31 32 33 34 35 31 H 0.000000 32 H 2.473698 0.000000 33 H 4.291123 2.484533 0.000000 34 H 10.256454 9.224658 7.357858 0.000000 35 H 10.730455 9.431405 7.280755 1.761608 0.000000 36 H 10.358845 9.437271 7.347562 1.762397 1.763069 37 H 5.738525 4.244536 2.758174 5.069197 5.366421 38 H 6.600742 4.639473 2.659906 5.516460 5.240879 39 H 6.992556 5.126245 3.831058 5.251090 5.364368 36 37 38 39 36 H 0.000000 37 H 5.566649 0.000000 38 H 5.826898 1.773424 0.000000 39 H 6.079339 1.774339 1.773373 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2811755 0.2149255 0.1485026 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2044.2752110136 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2044.2440815995 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46731817 A.U. after 9 cycles Convg = 0.6355D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12463185D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051441 0.000014027 -0.000026512 2 16 0.000221125 -0.000017073 -0.000239581 3 7 0.000074355 -0.000017484 -0.000176509 4 6 0.000063467 0.000057130 -0.000098032 5 6 0.000066455 0.000098628 -0.000069391 6 13 -0.000214613 -0.000186820 -0.000036231 7 8 0.000016811 0.000020587 -0.000092667 8 6 0.000175651 0.000022761 -0.000062331 9 6 0.000109718 0.000028289 0.000013130 10 6 -0.000107649 0.000023344 0.000094442 11 6 -0.000224346 0.000015779 0.000131941 12 6 -0.000141127 0.000009492 0.000048278 13 6 0.000083014 0.000200782 0.000016570 14 6 0.000091458 0.000254161 0.000070579 15 6 0.000088157 0.000216591 0.000025659 16 6 0.000074866 0.000117708 -0.000061361 17 6 0.000066656 0.000065884 -0.000112013 18 6 -0.000127880 0.000079630 -0.000104058 19 8 -0.000373419 -0.000299245 0.000118558 20 6 0.000297352 -0.000172434 0.000122449 21 7 0.000111805 -0.000242997 0.000082816 22 6 -0.000313690 -0.000323617 0.000283051 23 1 0.000005028 0.000007865 -0.000005314 24 1 0.000031511 0.000002844 -0.000002519 25 1 0.000018804 0.000005726 0.000001627 26 1 -0.000015807 0.000003310 0.000011087 27 1 -0.000036787 0.000000585 0.000007927 28 1 -0.000014213 -0.000005463 0.000003029 29 1 0.000007420 0.000020256 0.000003580 30 1 0.000009759 0.000030161 0.000009555 31 1 0.000008917 0.000022195 0.000005005 32 1 0.000005919 0.000007264 -0.000007326 33 1 -0.000001169 -0.000013673 -0.000013264 34 1 -0.000011939 0.000003180 -0.000006332 35 1 -0.000022133 0.000010309 -0.000006838 36 1 -0.000005892 0.000014919 -0.000016057 37 1 -0.000011089 -0.000020613 0.000029681 38 1 -0.000026995 -0.000023393 0.000033788 39 1 -0.000030942 -0.000030595 0.000023584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373419 RMS 0.000111123 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870060 -1.397105 -0.617503 2 16 0 1.189217 -0.023206 -1.553984 3 7 0 -0.476386 -0.010310 -1.249509 4 6 0 -0.990303 -0.770737 -0.357457 5 6 0 -2.420439 -0.775111 -0.080016 6 13 0 1.219599 2.505022 0.443587 7 8 0 1.741553 1.221518 -0.861378 8 6 0 1.790071 -2.651397 -1.215703 9 6 0 2.313997 -3.749063 -0.548713 10 6 0 2.920165 -3.579539 0.692008 11 6 0 3.000541 -2.318776 1.271135 12 6 0 2.471616 -1.212059 0.618744 13 6 0 -2.902403 -1.641945 0.902556 14 6 0 -4.261252 -1.697900 1.174388 15 6 0 -5.137786 -0.882367 0.469511 16 6 0 -4.659611 -0.004003 -0.501108 17 6 0 -3.305300 0.052288 -0.778703 18 6 0 2.901589 3.227788 1.100785 19 8 0 0.067663 3.548488 -0.291386 20 6 0 -0.183910 0.582534 2.375067 21 7 0 0.353876 1.335506 1.657817 22 6 0 -1.256335 3.342464 -0.672962 23 1 0 -0.386818 -1.467329 0.231125 24 1 0 1.326105 -2.769744 -2.189745 25 1 0 2.257883 -4.731800 -1.000940 26 1 0 3.337300 -4.436701 1.207485 27 1 0 3.473626 -2.191389 2.237054 28 1 0 2.523318 -0.227338 1.063520 29 1 0 -2.207022 -2.257739 1.462413 30 1 0 -4.634588 -2.370217 1.937296 31 1 0 -6.200535 -0.924997 0.679688 32 1 0 -5.348311 0.635749 -1.039889 33 1 0 -2.914012 0.730034 -1.527809 34 1 0 2.740137 3.947835 1.909645 35 1 0 3.451489 3.748702 0.310407 36 1 0 3.560963 2.445122 1.492381 37 1 0 -1.806443 2.709900 0.041069 38 1 0 -1.323014 2.857901 -1.658770 39 1 0 -1.779970 4.303442 -0.738781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796704 0.000000 3 N 2.797935 1.693253 0.000000 4 C 2.939666 2.596304 1.279890 0.000000 5 C 4.368540 3.970839 2.394155 1.456805 0.000000 6 Al 4.095804 3.222290 3.474167 4.031865 4.927810 7 O 2.633093 1.527781 2.566574 3.418488 4.681798 8 C 1.391937 2.717140 3.480418 3.464672 4.747486 9 C 2.394477 4.019666 4.717587 4.452573 5.610610 10 C 2.753281 4.548425 5.295795 4.927728 6.081355 11 C 2.386298 4.065937 4.875622 4.579910 5.796165 12 C 1.387233 2.789026 3.691244 3.623895 4.960986 13 C 5.014671 5.039471 3.630314 2.450053 1.396115 14 C 6.394868 6.321095 4.800880 3.728980 2.411154 15 C 7.110307 6.698035 5.044221 4.230597 2.774430 16 C 6.677641 5.942871 4.249649 3.751311 2.405373 17 C 5.376901 4.561518 2.868507 2.492795 1.398475 18 C 5.040456 4.533098 5.236399 5.767278 6.763244 19 O 5.273887 3.950827 3.725457 4.447399 4.992879 20 C 4.134397 4.205930 3.684367 3.154092 3.587853 21 N 3.865625 3.586023 3.309547 3.210047 3.895073 22 C 5.678110 4.252606 3.490246 4.133853 4.319855 23 H 2.412176 2.784959 2.079232 1.093556 2.170619 24 H 2.156842 2.822481 3.427461 3.566378 4.739842 25 H 3.378997 4.859914 5.461729 5.162830 6.195981 26 H 3.836994 5.631955 6.338294 5.883578 6.943807 27 H 3.369095 4.928642 5.702265 5.355035 6.489580 28 H 2.149637 2.944966 3.794131 3.828837 5.103769 29 H 4.657180 5.062236 3.924354 2.646413 2.150074 30 H 7.055805 7.184303 5.745914 4.594022 3.393577 31 H 8.187801 7.772448 6.109364 5.314694 3.858593 32 H 7.511044 6.590735 4.919043 4.629919 3.388852 33 H 5.314200 4.171876 2.562729 2.706047 2.145969 34 H 5.975943 5.492836 5.999433 6.428130 7.272999 35 H 5.462717 4.777146 5.656122 6.371883 7.422726 36 H 4.698242 4.582375 5.463268 5.871769 6.972768 37 H 5.551385 4.357527 3.291532 3.597185 3.540756 38 H 5.420796 3.824011 3.018428 3.869254 4.110424 39 H 6.770056 5.310415 4.535265 5.149395 5.160996 6 7 8 9 10 6 Al 0.000000 7 O 1.903353 0.000000 8 C 5.446773 3.889392 0.000000 9 C 6.426192 5.013196 1.387171 0.000000 10 C 6.322620 5.181919 2.403730 1.391246 0.000000 11 C 5.208226 4.320457 2.785720 2.414314 1.389738 12 C 3.926184 2.940416 2.429277 2.797175 2.410711 13 C 5.865057 5.733866 5.246459 5.810074 6.140106 14 C 6.945384 6.978612 6.575729 7.100018 7.439490 15 C 7.203571 7.315935 7.346062 8.048839 8.500284 16 C 6.461639 6.527374 7.008405 7.915741 8.465281 17 C 5.290048 5.181183 5.784780 6.788200 7.355920 18 C 1.945094 3.036591 6.416104 7.193230 6.819614 19 O 1.719292 2.922600 6.500740 7.639797 7.740323 20 C 3.065357 3.819723 5.220013 5.792302 5.458097 21 N 1.895152 2.878365 5.120074 5.879089 5.628169 22 C 2.842225 3.677125 6.745482 7.940558 8.198806 23 H 4.290139 3.599087 2.869525 3.620616 3.950946 24 H 5.896519 4.226976 1.085370 2.151274 3.391356 25 H 7.452267 5.977296 2.143140 1.083250 2.152300 26 H 7.297652 6.232339 3.384238 2.145747 1.083718 27 H 5.509395 4.924255 3.868784 3.395819 2.149523 28 H 3.090274 2.532898 3.407134 3.878873 3.395992 29 H 5.955135 5.752954 4.827424 5.168006 5.350581 30 H 7.763416 7.835070 7.162172 7.507616 7.751612 31 H 8.177968 8.370136 8.391826 9.054367 9.499153 32 H 6.988013 7.116261 7.860836 8.841877 9.441176 33 H 4.911592 4.728634 5.801714 6.953633 7.585356 34 H 2.557943 4.013545 7.363443 8.091191 7.627347 35 H 2.558478 3.268581 6.786059 7.632068 7.357381 36 H 2.566231 3.216775 6.036910 6.639949 6.111282 37 H 3.059564 3.951958 6.577073 7.684014 7.894402 38 H 3.318028 3.564430 6.343498 7.623126 8.060481 39 H 3.691845 4.681283 7.832141 9.035460 9.288693 11 12 13 14 15 11 C 0.000000 12 C 1.389316 0.000000 13 C 5.953042 5.398651 0.000000 14 C 7.288930 6.773204 1.386901 0.000000 15 C 8.302906 7.618003 2.400297 1.389337 0.000000 16 C 8.196155 7.319007 2.782248 2.415629 1.393655 17 C 7.041833 6.076527 2.420616 2.791338 2.406164 18 C 5.550061 4.486589 7.578913 8.693338 9.051156 19 O 6.742999 5.410188 6.098146 6.957916 6.878091 20 C 4.447134 3.654730 3.808779 4.823560 5.506175 21 N 4.528590 3.471970 4.476493 5.543886 6.040645 22 C 7.345076 6.025761 5.480523 6.152032 5.849795 23 H 3.644281 2.895868 2.609498 3.994265 4.792777 24 H 3.871020 3.409719 5.358594 6.609448 7.239870 25 H 3.396551 3.880417 6.308650 7.512372 8.466185 26 H 2.145476 3.390331 6.843796 8.077136 9.219815 27 H 1.083067 2.140570 6.537318 7.823115 8.887866 28 H 2.155216 1.081746 5.609410 6.943000 7.711967 29 H 5.211432 4.867738 1.084526 2.148544 3.386279 30 H 7.664308 7.319702 2.145118 1.083244 2.149721 31 H 9.324818 8.677114 3.382507 2.145442 1.084170 32 H 9.152780 8.204676 3.865676 3.395680 2.151113 33 H 7.218814 6.114278 3.396041 3.874505 3.396218 34 H 6.304437 5.325696 8.006131 9.024100 9.352353 35 H 6.159598 5.066002 8.353542 9.481473 9.759496 36 H 4.801848 3.914702 7.669883 8.857359 9.369455 37 H 7.064541 5.832431 4.569665 5.170996 4.917905 38 H 7.353602 6.012558 5.413268 6.116809 5.750797 39 H 8.411113 7.095041 6.269089 6.770014 6.295039 16 17 18 19 20 16 C 0.000000 17 C 1.383614 0.000000 18 C 8.377487 7.220924 0.000000 19 O 5.917034 4.882394 3.173662 0.000000 20 C 5.352411 4.468836 4.259280 3.996266 0.000000 21 N 5.620525 4.579612 3.222089 2.962871 1.170738 22 C 4.776051 3.877460 4.521909 1.393203 4.249445 23 H 4.575397 3.441878 5.797763 5.063398 2.973146 24 H 6.806586 5.603999 7.019980 6.716211 5.861349 25 H 8.393666 7.340701 8.257521 8.594400 6.752920 26 H 9.301543 8.259546 7.677605 8.757876 6.241386 27 H 8.856169 7.751303 5.566490 7.137211 4.592523 28 H 7.354755 6.119213 3.475971 4.703496 3.115307 29 H 3.866514 3.400741 7.504644 6.477829 3.604590 30 H 3.397853 3.874556 9.425040 7.880943 5.359003 31 H 2.148710 3.385908 10.013571 7.761788 6.430142 32 H 1.083455 2.140687 8.908535 6.194923 6.191590 33 H 2.154076 1.083331 6.853430 4.285185 4.765255 34 H 8.728404 7.677878 1.094893 3.485131 4.482402 35 H 8.973924 7.778421 1.094733 3.442749 5.244385 36 H 8.806251 7.617680 1.095758 4.074603 4.274628 37 H 3.974895 3.159351 4.853532 2.079911 3.550471 38 H 4.545718 3.546187 5.059569 2.068969 4.769349 39 H 5.186802 4.516696 5.143737 2.045449 5.107701 21 22 23 24 25 21 N 0.000000 22 C 3.471771 0.000000 23 H 3.231093 4.970668 0.000000 24 H 5.709819 6.806520 3.238981 0.000000 25 H 6.892491 8.811983 4.378264 2.476112 0.000000 26 H 6.513217 9.227837 4.862047 4.285420 2.475756 27 H 4.744190 7.839914 4.410333 4.954078 4.291425 28 H 2.739005 5.481299 3.270986 4.298939 4.962119 29 H 4.416762 6.068435 2.335371 5.107190 5.667845 30 H 6.220552 7.131673 4.665809 7.260988 7.855983 31 H 7.001922 6.669782 5.856162 8.263597 9.426616 32 H 6.346827 4.919879 5.536681 7.580724 9.309473 33 H 4.603684 3.209899 3.782719 5.537616 7.540406 34 H 3.547101 4.796678 6.474510 7.995646 9.167341 35 H 4.151414 4.826557 6.476563 7.297819 8.663905 36 H 3.397649 5.357265 5.699387 6.763687 7.708624 37 H 3.028170 1.101180 4.415960 6.694466 8.543034 38 H 4.016142 1.100484 4.812046 6.242608 8.417787 39 H 4.370998 1.096360 6.015263 7.860213 9.899929 26 27 28 29 30 26 H 0.000000 27 H 2.473868 0.000000 28 H 4.289759 2.477451 0.000000 29 H 5.962581 5.733605 5.163115 0.000000 30 H 8.267647 8.115723 7.522702 2.476135 0.000000 31 H 10.177472 9.880208 8.760118 4.282173 2.474354 32 H 10.306323 9.826374 8.193399 4.949898 4.290555 33 H 8.558966 7.969368 6.098861 4.285796 4.957710 34 H 8.435051 6.191548 4.265561 7.948808 9.711082 35 H 8.235206 6.244769 4.151816 8.332058 10.269985 36 H 6.891349 4.696743 2.898736 7.442274 9.515907 37 H 8.882147 7.531541 5.331004 5.182481 6.115690 38 H 9.118397 7.980008 5.632392 6.057476 7.157613 39 H 10.313317 8.867845 6.503426 6.933738 7.736146 31 32 33 34 35 31 H 0.000000 32 H 2.473694 0.000000 33 H 4.291084 2.484505 0.000000 34 H 10.256359 9.224568 7.357972 0.000000 35 H 10.730396 9.431344 7.280866 1.761601 0.000000 36 H 10.358813 9.437234 7.347678 1.762387 1.763057 37 H 5.738323 4.244455 2.758253 5.069068 5.366331 38 H 6.600675 4.639395 2.660121 5.516407 5.240903 39 H 6.992140 5.125983 3.831170 5.250903 5.364391 36 37 38 39 36 H 0.000000 37 H 5.566458 0.000000 38 H 5.826952 1.773432 0.000000 39 H 6.079226 1.774329 1.773352 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2811784 0.2149269 0.1485018 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2044.2826700186 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2044.2515404568 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46731821 A.U. after 5 cycles Convg = 0.8389D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12466784D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047436 0.000014885 -0.000035563 2 16 0.000219683 -0.000017185 -0.000240015 3 7 0.000078043 -0.000015446 -0.000179713 4 6 0.000062140 0.000054505 -0.000098450 5 6 0.000068414 0.000100270 -0.000072665 6 13 -0.000209091 -0.000191292 -0.000031156 7 8 0.000017834 0.000020242 -0.000092337 8 6 0.000174986 0.000020216 -0.000063456 9 6 0.000104402 0.000026247 0.000002156 10 6 -0.000103132 0.000022321 0.000105065 11 6 -0.000223675 0.000017665 0.000131497 12 6 -0.000135770 0.000012582 0.000056267 13 6 0.000082805 0.000198462 0.000020740 14 6 0.000090603 0.000254883 0.000072069 15 6 0.000086822 0.000214188 0.000030102 16 6 0.000073686 0.000117464 -0.000064361 17 6 0.000064931 0.000060265 -0.000116792 18 6 -0.000130911 0.000080047 -0.000102398 19 8 -0.000369201 -0.000289161 0.000120995 20 6 0.000275635 -0.000202976 0.000154685 21 7 0.000134880 -0.000216261 0.000052514 22 6 -0.000314085 -0.000314652 0.000278403 23 1 0.000004916 0.000007813 -0.000003933 24 1 0.000026769 0.000001461 -0.000011511 25 1 0.000017275 0.000002485 -0.000002040 26 1 -0.000014170 0.000002094 0.000013620 27 1 -0.000031606 0.000001760 0.000017788 28 1 -0.000018260 0.000000944 0.000007002 29 1 0.000007461 0.000019732 0.000004588 30 1 0.000008445 0.000027788 0.000012094 31 1 0.000007823 0.000021748 0.000005961 32 1 0.000005929 0.000007216 -0.000007963 33 1 0.000004792 -0.000000908 -0.000015240 34 1 -0.000012450 0.000003533 -0.000006083 35 1 -0.000019597 0.000012848 -0.000010571 36 1 -0.000002321 0.000011171 -0.000014132 37 1 -0.000015210 -0.000025678 0.000032360 38 1 -0.000035014 -0.000031974 0.000025709 39 1 -0.000031219 -0.000029306 0.000024763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369201 RMS 0.000110356 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000085 Magnitude of corrector gradient = 0.0011932500 Magnitude of analytic gradient = 0.0011936864 Magnitude of difference = 0.0000042521 Angle between gradients (degrees)= 0.2031 Pt 93 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870081 -1.397120 -0.617501 2 16 0 1.189232 -0.023203 -1.553954 3 7 0 -0.476368 -0.010313 -1.249471 4 6 0 -0.990290 -0.770748 -0.357428 5 6 0 -2.420430 -0.775118 -0.080006 6 13 0 1.219597 2.505046 0.443581 7 8 0 1.741586 1.221506 -0.861332 8 6 0 1.790013 -2.651413 -1.215686 9 6 0 2.313937 -3.749095 -0.548720 10 6 0 2.920179 -3.579584 0.691965 11 6 0 3.000640 -2.318818 1.271075 12 6 0 2.471719 -1.212085 0.618705 13 6 0 -2.902416 -1.641917 0.902585 14 6 0 -4.261270 -1.697843 1.174403 15 6 0 -5.137785 -0.882309 0.469503 16 6 0 -4.659589 -0.003985 -0.501140 17 6 0 -3.305275 0.052266 -0.778732 18 6 0 2.901552 3.227874 1.100794 19 8 0 0.067639 3.548462 -0.291422 20 6 0 -0.183986 0.582512 2.374946 21 7 0 0.353844 1.335552 1.657801 22 6 0 -1.256388 3.342390 -0.672867 23 1 0 -0.386810 -1.467344 0.231155 24 1 0 1.325984 -2.769751 -2.189699 25 1 0 2.257758 -4.731833 -1.000936 26 1 0 3.337312 -4.436758 1.207426 27 1 0 3.473788 -2.191442 2.236963 28 1 0 2.523487 -0.227358 1.063464 29 1 0 -2.207050 -2.257704 1.462468 30 1 0 -4.634624 -2.370138 1.937322 31 1 0 -6.200535 -0.924915 0.679676 32 1 0 -5.348273 0.635762 -1.039947 33 1 0 -2.913972 0.729975 -1.527862 34 1 0 2.740055 3.947938 1.909632 35 1 0 3.451457 3.748785 0.310419 36 1 0 3.560940 2.445241 1.492431 37 1 0 -1.806358 2.709661 0.041123 38 1 0 -1.323141 2.857985 -1.658749 39 1 0 -1.780111 4.303336 -0.738463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796704 0.000000 3 N 2.797935 1.693251 0.000000 4 C 2.939677 2.596309 1.279890 0.000000 5 C 4.368555 3.970839 2.394150 1.456806 0.000000 6 Al 4.095842 3.222284 3.474155 4.031879 4.927821 7 O 2.633090 1.527783 2.566582 3.418500 4.681811 8 C 1.391937 2.717141 3.480379 3.464620 4.747429 9 C 2.394478 4.019667 4.717557 4.452534 5.610567 10 C 2.753282 4.548426 5.295791 4.927734 6.081372 11 C 2.386296 4.065936 4.875646 4.579963 5.796243 12 C 1.387232 2.789026 3.691281 3.623965 4.961075 13 C 5.014710 5.039485 3.630315 2.450060 1.396115 14 C 6.394905 6.321102 4.800876 3.728984 2.411153 15 C 7.110329 6.698029 5.044211 4.230600 2.774431 16 C 6.677645 5.942852 4.249633 3.751310 2.405375 17 C 5.376897 4.561498 2.868489 2.492790 1.398475 18 C 5.040540 4.533126 5.236405 5.767306 6.763263 19 O 5.273889 3.950791 3.725410 4.447375 4.992847 20 C 4.134352 4.205815 3.684199 3.153935 3.587705 21 N 3.865678 3.586009 3.309506 3.210038 3.895060 22 C 5.678101 4.252598 3.490203 4.133790 4.319763 23 H 2.412199 2.784973 2.079234 1.093556 2.170624 24 H 2.156841 2.822481 3.427390 3.566280 4.739724 25 H 3.378998 4.859914 5.461681 5.162762 6.195898 26 H 3.836994 5.631956 6.338289 5.883582 6.943823 27 H 3.369093 4.928642 5.702305 5.355113 6.489694 28 H 2.149634 2.944961 3.794194 3.828947 5.103909 29 H 4.657239 5.062266 3.924366 2.646425 2.150074 30 H 7.055853 7.184318 5.745914 4.594028 3.393576 31 H 8.187825 7.772442 6.109353 5.314697 3.858594 32 H 7.511038 6.590706 4.919021 4.629915 3.388853 33 H 5.314175 4.171840 2.562703 2.706038 2.145968 34 H 5.976027 5.492853 5.999421 6.428144 7.272999 35 H 5.462795 4.777179 5.656136 6.371917 7.422748 36 H 4.698357 4.582431 5.463298 5.871819 6.972808 37 H 5.551183 4.357336 3.291316 3.596951 3.540542 38 H 5.420957 3.824166 3.018553 3.869358 4.110463 39 H 6.770061 5.310458 4.535244 5.149304 5.160839 6 7 8 9 10 6 Al 0.000000 7 O 1.903352 0.000000 8 C 5.446799 3.889397 0.000000 9 C 6.426237 5.013200 1.387171 0.000000 10 C 6.322689 5.181919 2.403728 1.391245 0.000000 11 C 5.208313 4.320448 2.785716 2.414312 1.389738 12 C 3.926263 2.940403 2.429275 2.797176 2.410713 13 C 5.865064 5.733877 5.246432 5.810062 6.140158 14 C 6.945378 6.978617 6.575701 7.100009 7.439551 15 C 7.203551 7.315935 7.346018 8.048813 8.500328 16 C 6.461622 6.527373 7.008339 7.915691 8.465299 17 C 5.290052 5.181192 5.784702 6.788136 7.355921 18 C 1.945091 3.036606 6.416199 7.193350 6.819749 19 O 1.719289 2.922605 6.500714 7.639790 7.740354 20 C 3.065346 3.819638 5.219921 5.792258 5.458142 21 N 1.895145 2.878345 5.120097 5.879143 5.628275 22 C 2.842201 3.677162 6.745435 7.940516 8.198794 23 H 4.290170 3.599099 2.869482 3.620584 3.950960 24 H 5.896522 4.226986 1.085370 2.151273 3.391353 25 H 7.452303 5.977304 2.143140 1.083250 2.152300 26 H 7.297727 6.232339 3.384237 2.145746 1.083718 27 H 5.509500 4.924243 3.868779 3.395816 2.149521 28 H 3.090375 2.532867 3.407132 3.878876 3.395997 29 H 5.955151 5.752971 4.827425 5.168022 5.350657 30 H 7.763413 7.835077 7.162160 7.507624 7.751692 31 H 8.177942 8.370132 8.391785 9.054346 9.499203 32 H 6.987989 7.116256 7.860759 8.841817 9.441184 33 H 4.911605 4.728646 5.801614 6.953548 7.585333 34 H 2.557935 4.013554 7.363533 8.091315 7.627499 35 H 2.558480 3.268609 6.786157 7.632187 7.357502 36 H 2.566232 3.216796 6.037049 6.640113 6.111451 37 H 3.059451 3.951827 6.576820 7.683766 7.894198 38 H 3.318113 3.564616 6.343619 7.623254 8.060640 39 H 3.691791 4.681359 7.832117 9.035423 9.288664 11 12 13 14 15 11 C 0.000000 12 C 1.389317 0.000000 13 C 5.953155 5.398766 0.000000 14 C 7.289053 6.773323 1.386902 0.000000 15 C 8.303013 7.618107 2.400299 1.389337 0.000000 16 C 8.196237 7.319092 2.782250 2.415628 1.393654 17 C 7.041897 6.076601 2.420615 2.791334 2.406161 18 C 5.550190 4.486692 7.578931 8.693338 9.051136 19 O 6.743061 5.410244 6.098107 6.957860 6.878021 20 C 4.447257 3.654823 3.808647 4.823439 5.506045 21 N 4.528742 3.472113 4.476483 5.543865 6.040608 22 C 7.345099 6.025794 5.480399 6.151884 5.849644 23 H 3.644346 2.895953 2.609515 3.994281 4.792790 24 H 3.871016 3.409717 5.358507 6.609355 7.239758 25 H 3.396549 3.880418 6.308595 7.512318 8.466113 26 H 2.145476 3.390333 6.843849 8.077202 9.219864 27 H 1.083067 2.140570 6.537471 7.823286 8.888022 28 H 2.155222 1.081747 5.609571 6.943166 7.712123 29 H 5.211564 4.867868 1.084526 2.148544 3.386280 30 H 7.664449 7.319833 2.145118 1.083244 2.149720 31 H 9.324931 8.677222 3.382509 2.145442 1.084171 32 H 9.152852 8.204751 3.865677 3.395679 2.151112 33 H 7.218852 6.114330 3.396039 3.874501 3.396215 34 H 6.304593 5.325817 8.006129 9.024076 9.352305 35 H 6.159701 5.066080 8.353564 9.481476 9.759479 36 H 4.801999 3.914822 7.669925 8.857384 9.369460 37 H 7.064390 5.832292 4.569430 5.170784 4.917740 38 H 7.353791 6.012756 5.413285 6.116774 5.750719 39 H 8.411108 7.095057 6.268862 6.769738 6.294765 16 17 18 19 20 16 C 0.000000 17 C 1.383613 0.000000 18 C 8.377467 7.220928 0.000000 19 O 5.916971 4.882357 3.173658 0.000000 20 C 5.352277 4.468701 4.259336 3.996209 0.000000 21 N 5.620489 4.579593 3.222104 2.962829 1.170737 22 C 4.775928 3.877379 4.521886 1.393203 4.249251 23 H 4.575403 3.441878 5.797816 5.063390 2.973027 24 H 6.806451 5.603853 7.020062 6.716153 5.861200 25 H 8.393570 7.340593 8.257643 8.594377 6.752848 26 H 9.301564 8.259547 7.677749 8.757913 6.241451 27 H 8.856297 7.751409 5.566625 7.137302 4.592731 28 H 7.354893 6.119342 3.476055 4.703586 3.115491 29 H 3.866516 3.400740 7.504677 6.477801 3.604474 30 H 3.397852 3.874552 9.425044 7.880888 5.358903 31 H 2.148710 3.385907 10.013540 7.761710 6.430019 32 H 1.083455 2.140687 8.908503 6.194853 6.191460 33 H 2.154074 1.083331 6.853441 4.285167 4.765132 34 H 8.728358 7.677863 1.094893 3.485115 4.482479 35 H 8.973906 7.778428 1.094732 3.442756 5.244426 36 H 8.806255 7.617705 1.095758 4.074602 4.274700 37 H 3.974777 3.159219 4.853438 2.079913 3.550152 38 H 4.545637 3.546174 5.059637 2.068963 4.769292 39 H 5.186591 4.516564 5.143680 2.045448 5.107392 21 22 23 24 25 21 N 0.000000 22 C 3.471637 0.000000 23 H 3.231116 4.970610 0.000000 24 H 5.709801 6.806445 3.238899 0.000000 25 H 6.892527 8.811920 4.378205 2.476110 0.000000 26 H 6.513330 9.227824 4.862058 4.285418 2.475757 27 H 4.744382 7.839960 4.410420 4.954073 4.291423 28 H 2.739210 5.481369 3.271106 4.298935 4.962122 29 H 4.416765 6.068317 2.335396 5.107137 5.667820 30 H 6.220537 7.131518 4.665829 7.260912 7.855946 31 H 7.001880 6.669622 5.856176 8.263487 9.426547 32 H 6.346785 4.919766 5.536683 7.580577 9.309366 33 H 4.603672 3.209877 3.782711 5.537449 7.540278 34 H 3.547109 4.796618 6.474554 7.995715 9.167466 35 H 4.151427 4.826574 6.476619 7.297914 8.664032 36 H 3.397679 5.357242 5.699462 6.763819 7.708797 37 H 3.027919 1.101179 4.415722 6.694183 8.542760 38 H 4.016166 1.100485 4.812164 6.242691 8.417891 39 H 4.370765 1.096360 6.015164 7.860183 9.899876 26 27 28 29 30 26 H 0.000000 27 H 2.473867 0.000000 28 H 4.289765 2.477458 0.000000 29 H 5.962657 5.733774 5.163283 0.000000 30 H 8.267734 8.115915 7.522878 2.476134 0.000000 31 H 10.177528 9.880373 8.760276 4.282174 2.474353 32 H 10.306334 9.826494 8.193529 4.949899 4.290555 33 H 8.558942 7.969446 6.098969 4.285796 4.957706 34 H 8.435220 6.191728 4.265677 7.948823 9.711063 35 H 8.235337 6.244867 4.151858 8.332097 10.269993 36 H 6.891527 4.696887 2.898811 7.442331 9.515938 37 H 8.881942 7.531431 5.330930 5.182228 6.115474 38 H 9.118555 7.980214 5.632613 6.057521 7.157578 39 H 10.313279 8.867849 6.503467 6.933514 7.735847 31 32 33 34 35 31 H 0.000000 32 H 2.473695 0.000000 33 H 4.291082 2.484503 0.000000 34 H 10.256297 9.224509 7.357966 0.000000 35 H 10.730367 9.431312 7.280878 1.761601 0.000000 36 H 10.358809 9.437225 7.347707 1.762387 1.763057 37 H 5.738178 4.244400 2.758202 5.068976 5.366276 38 H 6.600571 4.639276 2.660132 5.516420 5.240986 39 H 6.991844 5.125795 3.831148 5.250772 5.364418 36 37 38 39 36 H 0.000000 37 H 5.566336 0.000000 38 H 5.827052 1.773433 0.000000 39 H 6.079163 1.774329 1.773355 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2811797 0.2149276 0.1485010 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2044.2848283508 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2044.2536986251 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46731822 A.U. after 5 cycles Convg = 0.2920D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12468846D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047250 0.000014732 -0.000035757 2 16 0.000219805 -0.000017117 -0.000240459 3 7 0.000078390 -0.000015497 -0.000180399 4 6 0.000061989 0.000054397 -0.000098579 5 6 0.000068465 0.000100470 -0.000073098 6 13 -0.000208169 -0.000191914 -0.000030794 7 8 0.000018086 0.000020201 -0.000092325 8 6 0.000174441 0.000019970 -0.000064423 9 6 0.000103881 0.000026019 0.000001778 10 6 -0.000102584 0.000022776 0.000105200 11 6 -0.000223040 0.000018238 0.000132458 12 6 -0.000136694 0.000013389 0.000057137 13 6 0.000082725 0.000198190 0.000020606 14 6 0.000090777 0.000254674 0.000072728 15 6 0.000086760 0.000213368 0.000030021 16 6 0.000073354 0.000116861 -0.000064698 17 6 0.000065219 0.000061408 -0.000116497 18 6 -0.000130064 0.000079509 -0.000102210 19 8 -0.000369168 -0.000288045 0.000120243 20 6 0.000275801 -0.000202874 0.000156485 21 7 0.000135654 -0.000218475 0.000052957 22 6 -0.000314929 -0.000314089 0.000276786 23 1 0.000004872 0.000007917 -0.000004167 24 1 0.000026880 0.000001468 -0.000011571 25 1 0.000017299 0.000002475 -0.000002049 26 1 -0.000014165 0.000002152 0.000013780 27 1 -0.000031757 0.000001810 0.000017926 28 1 -0.000018664 0.000000622 0.000007066 29 1 0.000007485 0.000019925 0.000004543 30 1 0.000008553 0.000028045 0.000012231 31 1 0.000007890 0.000021841 0.000005987 32 1 0.000005890 0.000007318 -0.000008090 33 1 0.000004919 -0.000000469 -0.000015296 34 1 -0.000012511 0.000003562 -0.000006121 35 1 -0.000019638 0.000012905 -0.000010652 36 1 -0.000002323 0.000011198 -0.000014218 37 1 -0.000015710 -0.000025467 0.000032658 38 1 -0.000035282 -0.000032176 0.000026359 39 1 -0.000031688 -0.000029316 0.000024454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369168 RMS 0.000110364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000059 Magnitude of corrector gradient = 0.0011924495 Magnitude of analytic gradient = 0.0011937703 Magnitude of difference = 0.0000032348 Angle between gradients (degrees)= 0.1418 Pt 93 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17236 NET REACTION COORDINATE UP TO THIS POINT = 8.96005 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.871123 -1.396781 -0.618287 2 16 0 1.191063 -0.023348 -1.555984 3 7 0 -0.474888 -0.010608 -1.252939 4 6 0 -0.988914 -0.769519 -0.359640 5 6 0 -2.418909 -0.772870 -0.081636 6 13 0 1.217528 2.503131 0.443275 7 8 0 1.741866 1.221851 -0.862906 8 6 0 1.793952 -2.650949 -1.217119 9 6 0 2.316307 -3.748487 -0.548661 10 6 0 2.917875 -3.579046 0.694327 11 6 0 2.995588 -2.318396 1.274057 12 6 0 2.468596 -1.211780 0.619988 13 6 0 -2.900563 -1.637512 0.903026 14 6 0 -4.259232 -1.692196 1.176007 15 6 0 -5.135850 -0.877583 0.470175 16 6 0 -4.657965 -0.001382 -0.502558 17 6 0 -3.303840 0.053642 -0.781303 18 6 0 2.898665 3.229600 1.098504 19 8 0 0.061485 3.543642 -0.289387 20 6 0 -0.177767 0.578034 2.378471 21 7 0 0.356436 1.331335 1.658842 22 6 0 -1.263379 3.335416 -0.666735 23 1 0 -0.385511 -1.465254 0.230040 24 1 0 1.333219 -2.769336 -2.192701 25 1 0 2.262442 -4.731105 -1.001431 26 1 0 3.333550 -4.436157 1.211075 27 1 0 3.465239 -2.190958 2.241656 28 1 0 2.518538 -0.227264 1.065299 29 1 0 -2.205054 -2.252471 1.463641 30 1 0 -4.632354 -2.362792 1.940539 31 1 0 -6.198461 -0.919199 0.681261 32 1 0 -5.346737 0.637691 -1.042052 33 1 0 -2.912723 0.729780 -1.531949 34 1 0 2.736808 3.948807 1.908026 35 1 0 3.446271 3.752160 0.307607 36 1 0 3.560339 2.448126 1.488622 37 1 0 -1.810520 2.703062 0.049772 38 1 0 -1.332315 2.849500 -1.651728 39 1 0 -1.788428 4.295647 -0.732219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796685 0.000000 3 N 2.797861 1.693338 0.000000 4 C 2.939416 2.596211 1.279902 0.000000 5 C 4.368252 3.970816 2.394203 1.456771 0.000000 6 Al 4.094315 3.221930 3.472794 4.027815 4.922538 7 O 2.633207 1.527829 2.566141 3.417014 4.679886 8 C 1.391938 2.717092 3.481425 3.466900 4.750232 9 C 2.394485 4.019644 4.717894 4.453591 5.612012 10 C 2.753348 4.548490 5.294944 4.926184 6.079310 11 C 2.386370 4.066040 4.873992 4.576488 5.791660 12 C 1.387272 2.789143 3.689820 3.620724 4.957078 13 C 5.014112 5.039212 3.630274 2.449926 1.396122 14 C 6.394373 6.320961 4.800914 3.728877 2.411144 15 C 7.109991 6.698124 5.044336 4.230526 2.774388 16 C 6.677538 5.943174 4.249857 3.751319 2.405357 17 C 5.376852 4.561821 2.868716 2.492845 1.398484 18 C 5.040498 4.532536 5.235369 5.764755 6.759370 19 O 5.271693 3.950144 3.721401 4.439778 4.982749 20 C 4.132603 4.208954 3.690788 3.157706 3.591627 21 N 3.862927 3.587042 3.312156 3.209021 3.893517 22 C 5.676366 4.253980 3.487295 4.125545 4.307621 23 H 2.411793 2.784701 2.079232 1.093556 2.170540 24 H 2.156856 2.822422 3.429721 3.570950 4.745623 25 H 3.379001 4.859872 5.462539 5.165015 6.199089 26 H 3.837064 5.632028 6.337274 5.881758 6.941293 27 H 3.369153 4.928740 5.700063 5.350393 6.483198 28 H 2.149739 2.945317 3.792330 3.824488 5.098188 29 H 4.656376 5.061693 3.924185 2.646223 2.150078 30 H 7.055208 7.184069 5.745919 4.593908 3.393580 31 H 8.187496 7.772573 6.109497 5.314627 3.858554 32 H 7.511069 6.591201 4.919317 4.629962 3.388843 33 H 5.314341 4.172390 2.563018 2.706150 2.145977 34 H 5.975532 5.492423 5.998638 6.425411 7.268727 35 H 5.463513 4.776337 5.654133 6.368804 7.418068 36 H 4.698492 4.581624 5.463020 5.870690 6.970791 37 H 5.550632 4.361338 3.293171 3.591862 3.531219 38 H 5.418572 3.824900 3.012380 3.858071 4.094806 39 H 6.768237 5.311278 4.532149 5.141395 5.148847 6 7 8 9 10 6 Al 0.000000 7 O 1.903344 0.000000 8 C 5.445522 3.889313 0.000000 9 C 6.424483 5.013282 1.387185 0.000000 10 C 6.320370 5.182334 2.403787 1.391263 0.000000 11 C 5.205653 4.321086 2.785763 2.414308 1.389735 12 C 3.923897 2.941033 2.429262 2.797108 2.410669 13 C 5.857897 5.731196 5.249813 5.812000 6.137371 14 C 6.937764 6.975816 6.579309 7.102150 7.436605 15 C 7.196899 7.313529 7.349418 8.050762 8.497684 16 C 6.456671 6.525640 7.011279 7.917284 8.463189 17 C 5.286052 5.179818 5.787247 6.789430 7.354158 18 C 1.945072 3.035848 6.415867 7.193469 6.820659 19 O 1.719271 2.922895 6.498853 7.637185 7.736882 20 C 3.065588 3.821782 5.219414 5.788549 5.449831 21 N 1.895307 2.879343 5.118221 5.875266 5.621663 22 C 2.842485 3.679285 6.744387 7.937870 8.194215 23 H 4.285240 3.597332 2.872317 3.622065 3.949183 24 H 5.895817 4.226691 1.085381 2.151295 3.391415 25 H 7.450718 5.977280 2.143142 1.083255 2.152308 26 H 7.295258 6.232809 3.384295 2.145773 1.083722 27 H 5.506437 4.924996 3.868839 3.395852 2.149563 28 H 3.087815 2.533995 3.407155 3.878760 3.395811 29 H 5.947349 5.749949 4.830871 5.170119 5.347527 30 H 7.755006 7.831963 7.165979 7.510004 7.748437 31 H 8.171039 8.367636 8.395325 9.056427 9.496449 32 H 6.983956 7.114888 7.863539 8.843316 9.439264 33 H 4.909710 4.728102 5.803554 6.954459 7.584073 34 H 2.558063 4.013012 7.362899 8.090764 7.627215 35 H 2.558471 3.267654 6.786365 7.633461 7.360390 36 H 2.566036 3.215631 6.036697 6.640493 6.113138 37 H 3.060048 3.955555 6.577436 7.681883 7.889110 38 H 3.318238 3.566800 6.341716 7.619885 8.055699 39 H 3.691974 4.682764 7.830950 9.032754 9.284133 11 12 13 14 15 11 C 0.000000 12 C 1.389289 0.000000 13 C 5.946920 5.393443 0.000000 14 C 7.282456 6.767838 1.386900 0.000000 15 C 8.297135 7.613260 2.400284 1.389335 0.000000 16 C 8.191568 7.315261 2.782274 2.415661 1.393668 17 C 7.038029 6.073378 2.420660 2.791377 2.406167 18 C 5.551619 4.487739 7.573508 8.687092 9.045285 19 O 6.739199 5.406958 6.086044 6.944781 6.865600 20 C 4.436127 3.646771 3.807781 4.822678 5.508448 21 N 4.520367 3.465238 4.471392 5.538886 6.038001 22 C 7.339691 6.021652 5.465759 6.135773 5.834205 23 H 3.640008 2.891754 2.609227 3.994004 4.792571 24 H 3.871076 3.409733 5.365581 6.616943 7.246964 25 H 3.396545 3.880354 6.312994 7.517210 8.470536 26 H 2.145483 3.390300 6.840429 8.073469 9.216459 27 H 1.083079 2.140535 6.528527 7.813567 8.879292 28 H 2.154992 1.081697 5.601944 6.935160 7.704982 29 H 5.204514 4.861871 1.084526 2.148556 3.386275 30 H 7.657132 7.313834 2.145126 1.083249 2.149726 31 H 9.318782 8.672211 3.382498 2.145438 1.084173 32 H 9.148617 8.201363 3.865701 3.395706 2.151129 33 H 7.216175 6.112208 3.396074 3.874542 3.396235 34 H 6.304500 5.325658 7.999808 9.016725 9.345598 35 H 6.163505 5.068938 8.347777 9.474698 9.752628 36 H 4.804655 3.916802 7.666720 8.853569 9.365964 37 H 7.057804 5.827691 4.555965 5.155860 4.904648 38 H 7.348341 6.008462 5.396244 6.098355 5.732408 39 H 8.405803 7.091014 6.254058 6.752812 6.278001 16 17 18 19 20 16 C 0.000000 17 C 1.383612 0.000000 18 C 8.372891 7.217440 0.000000 19 O 5.906425 4.873140 3.174028 0.000000 20 C 5.358006 4.475655 4.258351 3.996191 0.000000 21 N 5.620676 4.580876 3.221850 2.962583 1.170769 22 C 4.762813 3.866089 4.522154 1.393204 4.249116 23 H 4.575312 3.441874 5.794972 5.055556 2.972195 24 H 6.812667 5.609239 7.019251 6.715177 5.863752 25 H 8.397094 7.343416 8.257563 8.592012 6.750210 26 H 9.298821 8.257288 7.678908 8.754141 6.231716 27 H 8.849373 7.745769 5.568685 7.132836 4.577940 28 H 7.349244 6.114648 3.477860 4.700214 3.105316 29 H 3.866538 3.400774 7.498958 6.465697 3.599801 30 H 3.397886 3.874600 9.418074 7.867062 5.355706 31 H 2.148707 3.385904 10.007214 7.748938 6.432028 32 H 1.083455 2.140686 8.904304 6.185461 6.198531 33 H 2.154092 1.083331 6.851322 4.278749 4.774348 34 H 8.723392 7.674257 1.094889 3.485704 4.480867 35 H 8.967948 7.773593 1.094742 3.443349 5.243778 36 H 8.803715 7.615974 1.095768 4.074733 4.273466 37 H 3.965732 3.152795 4.853196 2.079906 3.550277 38 H 4.528584 3.530067 5.060577 2.068933 4.768128 39 H 5.172181 4.504830 5.143622 2.045432 5.107962 21 22 23 24 25 21 N 0.000000 22 C 3.471088 0.000000 23 H 3.226898 4.961984 0.000000 24 H 5.709990 6.807267 3.244124 0.000000 25 H 6.889346 8.809779 4.381092 2.476110 0.000000 26 H 6.505971 9.222541 4.860053 4.285476 2.475772 27 H 4.734012 7.833222 4.404716 4.954145 4.291467 28 H 2.730606 5.476817 3.265544 4.299032 4.962010 29 H 4.409421 6.053902 2.334998 5.114232 5.672630 30 H 6.214012 7.114593 4.665517 7.268907 7.861445 31 H 6.999089 6.653861 5.855951 8.270966 9.431277 32 H 6.348398 4.908400 5.536638 7.586412 9.312639 33 H 4.607647 3.202853 3.782800 5.541519 7.542219 34 H 3.546748 4.796576 6.471211 7.994965 9.166834 35 H 4.151303 4.827403 6.473792 7.297016 8.664919 36 H 3.397233 5.357341 5.698096 6.762700 7.708843 37 H 3.027614 1.101188 4.408855 6.697681 8.541716 38 H 4.014546 1.100490 4.801520 6.242519 8.414912 39 H 4.370900 1.096362 6.006838 7.860768 9.897691 26 27 28 29 30 26 H 0.000000 27 H 2.473936 0.000000 28 H 4.289554 2.477126 0.000000 29 H 5.958893 5.723750 5.154848 0.000000 30 H 8.263569 8.105012 7.514105 2.476164 0.000000 31 H 10.173934 9.871135 8.752847 4.282177 2.474355 32 H 10.303781 9.820128 8.188506 4.949920 4.290581 33 H 8.557278 7.965501 6.095919 4.285812 4.957752 34 H 8.435014 6.191820 4.265841 7.941997 9.702674 35 H 8.238780 6.249925 4.155792 8.326433 10.262713 36 H 6.893607 4.700766 2.902113 7.438816 9.511539 37 H 8.875727 7.522595 5.325303 5.168365 6.099231 38 H 9.112998 7.973781 5.628302 6.041301 7.138811 39 H 10.308029 8.861208 6.499058 6.919049 7.717925 31 32 33 34 35 31 H 0.000000 32 H 2.473691 0.000000 33 H 4.291096 2.484533 0.000000 34 H 10.248974 9.220095 7.356137 0.000000 35 H 10.722969 9.425417 7.277056 1.761633 0.000000 36 H 10.354945 9.434935 7.346910 1.762426 1.763041 37 H 5.724821 4.238239 2.758719 5.067858 5.366651 38 H 6.582197 4.623786 2.646743 5.517072 5.242964 39 H 6.974306 5.112554 3.823482 5.250615 5.364577 36 37 38 39 36 H 0.000000 37 H 5.566095 0.000000 38 H 5.827603 1.773479 0.000000 39 H 6.079044 1.774352 1.773380 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2814528 0.2149734 0.1486698 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2044.6865806637 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2044.6554148104 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46737546 A.U. after 9 cycles Convg = 0.6047D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12372914D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053614 0.000009645 -0.000025595 2 16 0.000219551 -0.000013565 -0.000216794 3 7 0.000074158 -0.000016645 -0.000164071 4 6 0.000062553 0.000051759 -0.000090928 5 6 0.000066047 0.000093599 -0.000066337 6 13 -0.000206984 -0.000172468 -0.000033337 7 8 0.000023451 0.000017454 -0.000079761 8 6 0.000160305 0.000017778 -0.000056992 9 6 0.000095548 0.000022369 0.000011710 10 6 -0.000100758 0.000014912 0.000084621 11 6 -0.000200518 0.000008529 0.000116404 12 6 -0.000118329 0.000005076 0.000040456 13 6 0.000078000 0.000197728 0.000021887 14 6 0.000085668 0.000253967 0.000071976 15 6 0.000085290 0.000217180 0.000024978 16 6 0.000073347 0.000112713 -0.000064638 17 6 0.000064807 0.000054149 -0.000115192 18 6 -0.000129625 0.000088272 -0.000099473 19 8 -0.000365090 -0.000289606 0.000108286 20 6 0.000270399 -0.000173119 0.000108452 21 7 0.000106522 -0.000221644 0.000071071 22 6 -0.000307841 -0.000316242 0.000284654 23 1 0.000004222 0.000007998 -0.000004904 24 1 0.000028116 0.000002371 -0.000003020 25 1 0.000016302 0.000004534 0.000001113 26 1 -0.000014964 0.000002333 0.000009981 27 1 -0.000033000 -0.000000089 0.000007102 28 1 -0.000013606 -0.000003088 0.000003481 29 1 0.000006616 0.000020042 0.000004537 30 1 0.000009230 0.000030391 0.000009596 31 1 0.000008748 0.000022591 0.000004888 32 1 0.000005966 0.000006622 -0.000007928 33 1 -0.000005299 -0.000022781 -0.000015020 34 1 -0.000012703 0.000004132 -0.000006460 35 1 -0.000021839 0.000011081 -0.000006727 36 1 -0.000005905 0.000015982 -0.000014785 37 1 -0.000008334 -0.000022097 0.000026159 38 1 -0.000022967 -0.000011639 0.000031770 39 1 -0.000030701 -0.000030222 0.000028840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365090 RMS 0.000106376 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.871157 -1.396803 -0.618283 2 16 0 1.191088 -0.023343 -1.555945 3 7 0 -0.474868 -0.010608 -1.252892 4 6 0 -0.988899 -0.769540 -0.359617 5 6 0 -2.418900 -0.772893 -0.081631 6 13 0 1.217514 2.503158 0.443275 7 8 0 1.741908 1.221838 -0.862847 8 6 0 1.793890 -2.650970 -1.217088 9 6 0 2.316235 -3.748528 -0.548659 10 6 0 2.917886 -3.579108 0.694269 11 6 0 2.995704 -2.318458 1.273968 12 6 0 2.468733 -1.211821 0.619928 13 6 0 -2.900572 -1.637452 0.903085 14 6 0 -4.259246 -1.692097 1.176046 15 6 0 -5.135848 -0.877489 0.470191 16 6 0 -4.657951 -0.001386 -0.502609 17 6 0 -3.303836 0.053525 -0.781391 18 6 0 2.898599 3.229715 1.098508 19 8 0 0.061457 3.543610 -0.289391 20 6 0 -0.177852 0.578010 2.378318 21 7 0 0.356392 1.331390 1.658832 22 6 0 -1.263422 3.335399 -0.666630 23 1 0 -0.385501 -1.465281 0.230055 24 1 0 1.333093 -2.769346 -2.192628 25 1 0 2.262298 -4.731146 -1.001409 26 1 0 3.333543 -4.436237 1.210995 27 1 0 3.465419 -2.191033 2.241522 28 1 0 2.518788 -0.227301 1.065207 29 1 0 -2.205081 -2.252378 1.463756 30 1 0 -4.632382 -2.362645 1.940605 31 1 0 -6.198457 -0.919057 0.681292 32 1 0 -5.346704 0.637646 -1.042175 33 1 0 -2.912771 0.729377 -1.532290 34 1 0 2.736682 3.948947 1.907994 35 1 0 3.446195 3.752268 0.307608 36 1 0 3.560298 2.448298 1.488676 37 1 0 -1.810349 2.702527 0.049556 38 1 0 -1.332336 2.850147 -1.651920 39 1 0 -1.788651 4.295578 -0.731454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796690 0.000000 3 N 2.797874 1.693344 0.000000 4 C 2.939437 2.596219 1.279901 0.000000 5 C 4.368277 3.970823 2.394199 1.456773 0.000000 6 Al 4.094368 3.221923 3.472774 4.027834 4.922554 7 O 2.633210 1.527829 2.566156 3.417035 4.679911 8 C 1.391932 2.717098 3.481388 3.466836 4.750161 9 C 2.394484 4.019649 4.717864 4.453540 5.611953 10 C 2.753342 4.548490 5.294943 4.926188 6.079322 11 C 2.386350 4.066030 4.874020 4.576550 5.791748 12 C 1.387257 2.789136 3.689872 3.620821 4.957196 13 C 5.014167 5.039232 3.630275 2.449935 1.396115 14 C 6.394424 6.320969 4.800902 3.728879 2.411133 15 C 7.110035 6.698128 5.044327 4.230534 2.774393 16 C 6.677561 5.943169 4.249846 3.751326 2.405368 17 C 5.376858 4.561818 2.868707 2.492842 1.398479 18 C 5.040602 4.532560 5.235366 5.764790 6.759393 19 O 5.271704 3.950112 3.721351 4.439757 4.982724 20 C 4.132547 4.208806 3.690580 3.157527 3.591460 21 N 3.863005 3.587034 3.312113 3.209026 3.893516 22 C 5.676413 4.254016 3.487304 4.125548 4.307600 23 H 2.411820 2.784711 2.079229 1.093553 2.170543 24 H 2.156838 2.822421 3.429645 3.570827 4.745480 25 H 3.378997 4.859877 5.462490 5.164930 6.198981 26 H 3.837055 5.632025 6.337265 5.881751 6.941294 27 H 3.369118 4.928713 5.700092 5.350469 6.483314 28 H 2.149720 2.945305 3.792429 3.824659 5.098399 29 H 4.656459 5.061734 3.924200 2.646242 2.150074 30 H 7.055267 7.184080 5.745905 4.593906 3.393561 31 H 8.187540 7.772574 6.109485 5.314634 3.858558 32 H 7.511071 6.591175 4.919290 4.629959 3.388850 33 H 5.314322 4.172386 2.563008 2.706140 2.145957 34 H 5.975638 5.492433 5.998611 6.425428 7.268728 35 H 5.463602 4.776356 5.654125 6.368830 7.418081 36 H 4.698646 4.581690 5.463057 5.870763 6.970850 37 H 5.550135 4.360806 3.292565 3.591302 3.530735 38 H 5.419165 3.825418 3.013037 3.858773 4.095467 39 H 6.768324 5.311470 4.532236 5.141331 5.148678 6 7 8 9 10 6 Al 0.000000 7 O 1.903346 0.000000 8 C 5.445554 3.889323 0.000000 9 C 6.424539 5.013292 1.387182 0.000000 10 C 6.320461 5.182337 2.403766 1.391243 0.000000 11 C 5.205766 4.321074 2.785728 2.414280 1.389729 12 C 3.924006 2.941019 2.429237 2.797094 2.410667 13 C 5.857876 5.731202 5.249793 5.811994 6.137434 14 C 6.937724 6.975811 6.579284 7.102145 7.436676 15 C 7.196854 7.313528 7.349382 8.050743 8.497741 16 C 6.456665 6.525660 7.011207 7.917225 8.463210 17 C 5.286125 5.179876 5.787135 6.789327 7.354143 18 C 1.945061 3.035855 6.415982 7.193621 6.820840 19 O 1.719246 2.922909 6.498829 7.637180 7.736918 20 C 3.065556 3.821668 5.219294 5.788488 5.449886 21 N 1.895297 2.879327 5.118253 5.875336 5.621800 22 C 2.842456 3.679355 6.744389 7.937877 8.194254 23 H 4.285281 3.597348 2.872251 3.622014 3.949194 24 H 5.895815 4.226700 1.085368 2.151278 3.391380 25 H 7.450761 5.977292 2.143141 1.083249 2.152280 26 H 7.295353 6.232811 3.384271 2.145750 1.083718 27 H 5.506560 4.924965 3.868790 3.395810 2.149544 28 H 3.087964 2.533957 3.407128 3.878741 3.395805 29 H 5.947324 5.749954 4.830897 5.170162 5.347627 30 H 7.754955 7.831950 7.165970 7.510019 7.748528 31 H 8.170975 8.367627 8.395295 9.056415 9.496513 32 H 6.983957 7.114904 7.863439 8.843229 9.439264 33 H 4.910031 4.728287 5.803340 6.954254 7.584008 34 H 2.558042 4.013011 7.363009 8.090923 7.627423 35 H 2.558456 3.267665 6.786477 7.633606 7.360550 36 H 2.566030 3.215651 6.036878 6.640714 6.113379 37 H 3.059856 3.955180 6.576843 7.681319 7.888651 38 H 3.318430 3.567212 6.342291 7.620483 8.056321 39 H 3.691854 4.682947 7.831026 9.032781 9.284119 11 12 13 14 15 11 C 0.000000 12 C 1.389285 0.000000 13 C 5.947049 5.393587 0.000000 14 C 7.282596 6.767986 1.386899 0.000000 15 C 8.297264 7.613400 2.400292 1.389334 0.000000 16 C 8.191671 7.315386 2.782277 2.415647 1.393658 17 C 7.038111 6.073495 2.420637 2.791337 2.406141 18 C 5.551796 4.487880 7.573499 8.687059 9.045234 19 O 6.739269 5.407029 6.085970 6.944682 6.865498 20 C 4.436280 3.646896 3.807597 4.822512 5.508280 21 N 4.520562 3.465434 4.471353 5.538832 6.037940 22 C 7.339767 6.021746 5.465667 6.135644 5.834078 23 H 3.640084 2.891867 2.609251 3.994026 4.792595 24 H 3.871028 3.409696 5.365496 6.616849 7.246857 25 H 3.396511 3.880334 6.312944 7.517158 8.470469 26 H 2.145481 3.390297 6.840482 8.073535 9.216511 27 H 1.083065 2.140515 6.528683 7.813745 8.879460 28 H 2.154987 1.081693 5.602167 6.935392 7.705209 29 H 5.204666 4.862031 1.084525 2.148555 3.386280 30 H 7.657287 7.313988 2.145115 1.083244 2.149718 31 H 9.318915 8.672350 3.382503 2.145440 1.084172 32 H 9.148707 8.201474 3.865704 3.395699 2.151126 33 H 7.216263 6.112354 3.396038 3.874482 3.396177 34 H 6.304716 5.325827 7.999771 9.016658 9.345506 35 H 6.163644 5.069039 8.347762 9.474656 9.752566 36 H 4.804876 3.916977 7.666754 8.853580 9.365956 37 H 7.057452 5.827348 4.555493 5.155462 4.904324 38 H 7.348961 6.009077 5.396847 6.098867 5.732829 39 H 8.405786 7.091051 6.253714 6.752381 6.277603 16 17 18 19 20 16 C 0.000000 17 C 1.383605 0.000000 18 C 8.372875 7.217507 0.000000 19 O 5.906376 4.873188 3.173983 0.000000 20 C 5.357866 4.475558 4.258404 3.996088 0.000000 21 N 5.620654 4.580927 3.221866 2.962512 1.170751 22 C 4.762758 3.866156 4.522091 1.393186 4.248925 23 H 4.575326 3.441870 5.795042 5.055551 2.972069 24 H 6.812516 5.609037 7.019338 6.715116 5.863557 25 H 8.396980 7.343250 8.257713 8.591988 6.750113 26 H 9.298834 8.257261 7.679105 8.754180 6.231791 27 H 8.849516 7.745892 5.568866 7.132924 4.578180 28 H 7.349467 6.114878 3.477977 4.700338 3.105585 29 H 3.866540 3.400755 7.498953 6.465617 3.599608 30 H 3.397866 3.874555 9.418031 7.866948 5.355547 31 H 2.148697 3.385881 10.007138 7.748816 6.431857 32 H 1.083455 2.140681 8.904289 6.185428 6.198416 33 H 2.154045 1.083308 6.851628 4.279105 4.774468 34 H 8.723344 7.674305 1.094888 3.485631 4.480951 35 H 8.967918 7.773643 1.094735 3.443312 5.243802 36 H 8.803737 7.616067 1.095760 4.074693 4.273547 37 H 3.965459 3.152489 4.853084 2.079896 3.549894 38 H 4.529004 3.530684 5.060607 2.068825 4.768465 39 H 5.171959 4.504808 5.143456 2.045428 5.107413 21 22 23 24 25 21 N 0.000000 22 C 3.470969 0.000000 23 H 3.226946 4.961988 0.000000 24 H 5.709967 6.807237 3.244001 0.000000 25 H 6.889391 8.809763 4.381006 2.476102 0.000000 26 H 6.506114 9.222575 4.860053 4.285437 2.475736 27 H 4.734241 7.833309 4.404804 4.954083 4.291419 28 H 2.730910 5.476970 3.265727 4.298994 4.961986 29 H 4.409375 6.053802 2.335039 5.114203 5.672636 30 H 6.213949 7.114442 4.665538 7.268832 7.861416 31 H 6.999010 6.653710 5.855974 8.270866 9.431218 32 H 6.348387 4.908370 5.536642 7.586226 9.312491 33 H 4.607939 3.203291 3.782786 5.541161 7.541915 34 H 3.546754 4.796453 6.471273 7.995037 9.166988 35 H 4.151305 4.827361 6.473850 7.297111 8.665070 36 H 3.397271 5.357291 5.698207 6.762858 7.709069 37 H 3.027301 1.101172 4.408333 6.697015 8.541105 38 H 4.014910 1.100462 4.802213 6.243042 8.415495 39 H 4.370479 1.096363 6.006732 7.860882 9.897717 26 27 28 29 30 26 H 0.000000 27 H 2.473928 0.000000 28 H 4.289549 2.477109 0.000000 29 H 5.958983 5.723919 5.155067 0.000000 30 H 8.263660 8.105207 7.514337 2.476154 0.000000 31 H 10.173994 9.871308 8.753072 4.282178 2.474350 32 H 10.303773 9.820264 8.188721 4.949922 4.290569 33 H 8.557196 7.965660 6.096232 4.285788 4.957687 34 H 8.435245 6.192063 4.266006 7.941964 9.702596 35 H 8.238957 6.250057 4.155840 8.326426 10.262663 36 H 6.893863 4.700975 2.902223 7.438855 9.511542 37 H 8.875276 7.522325 5.325117 5.167868 6.098845 38 H 9.113622 7.974386 5.628909 6.041927 7.139310 39 H 10.307986 8.861149 6.499112 6.918677 7.717425 31 32 33 34 35 31 H 0.000000 32 H 2.473690 0.000000 33 H 4.291038 2.484483 0.000000 34 H 10.248852 9.220051 7.356460 0.000000 35 H 10.722883 9.425383 7.277330 1.761625 0.000000 36 H 10.354914 9.434954 7.347214 1.762418 1.763031 37 H 5.724548 4.238091 2.758784 5.067825 5.366545 38 H 6.582546 4.624079 2.647594 5.516997 5.242893 39 H 6.973855 5.112412 3.823974 5.250284 5.364555 36 37 38 39 36 H 0.000000 37 H 5.565928 0.000000 38 H 5.827752 1.773502 0.000000 39 H 6.078872 1.774334 1.773345 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2814530 0.2149740 0.1486685 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2044.6891249718 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2044.6579595456 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46737551 A.U. after 5 cycles Convg = 0.9975D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12375962D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048678 0.000011873 -0.000033920 2 16 0.000217292 -0.000014955 -0.000218117 3 7 0.000077925 -0.000015055 -0.000166640 4 6 0.000060989 0.000049892 -0.000091792 5 6 0.000065892 0.000092983 -0.000069842 6 13 -0.000202609 -0.000176689 -0.000029414 7 8 0.000023635 0.000017247 -0.000079110 8 6 0.000159745 0.000016405 -0.000058256 9 6 0.000091281 0.000020372 0.000001278 10 6 -0.000096648 0.000014572 0.000094239 11 6 -0.000200392 0.000010544 0.000116767 12 6 -0.000115552 0.000007806 0.000048373 13 6 0.000078267 0.000196681 0.000026432 14 6 0.000085181 0.000255174 0.000075083 15 6 0.000083231 0.000214527 0.000030368 16 6 0.000071885 0.000110231 -0.000068580 17 6 0.000062960 0.000046233 -0.000122694 18 6 -0.000131484 0.000089323 -0.000097403 19 8 -0.000357070 -0.000279029 0.000114262 20 6 0.000253791 -0.000196951 0.000133557 21 7 0.000124183 -0.000201798 0.000048322 22 6 -0.000305975 -0.000301037 0.000277638 23 1 0.000004768 0.000007239 -0.000003470 24 1 0.000024175 0.000001252 -0.000010520 25 1 0.000014981 0.000001884 -0.000001889 26 1 -0.000013433 0.000001324 0.000012229 27 1 -0.000028289 0.000001040 0.000015889 28 1 -0.000015338 0.000000541 0.000005974 29 1 0.000006891 0.000019769 0.000005414 30 1 0.000007862 0.000028062 0.000012319 31 1 0.000007572 0.000022001 0.000005960 32 1 0.000005909 0.000006269 -0.000008659 33 1 0.000005263 -0.000001836 -0.000015944 34 1 -0.000012942 0.000004645 -0.000006003 35 1 -0.000019409 0.000013278 -0.000010027 36 1 -0.000002489 0.000012312 -0.000013060 37 1 -0.000013364 -0.000030062 0.000029458 38 1 -0.000035839 -0.000027607 0.000021363 39 1 -0.000031521 -0.000028458 0.000030413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357070 RMS 0.000105394 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000170 Magnitude of corrector gradient = 0.0011400259 Magnitude of analytic gradient = 0.0011400112 Magnitude of difference = 0.0000068456 Angle between gradients (degrees)= 0.3440 Pt 94 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.871179 -1.396819 -0.618283 2 16 0 1.191105 -0.023339 -1.555914 3 7 0 -0.474851 -0.010611 -1.252859 4 6 0 -0.988889 -0.769556 -0.359598 5 6 0 -2.418896 -0.772914 -0.081635 6 13 0 1.217508 2.503179 0.443276 7 8 0 1.741940 1.221826 -0.862798 8 6 0 1.793831 -2.650989 -1.217072 9 6 0 2.316173 -3.748562 -0.548667 10 6 0 2.917902 -3.579155 0.694225 11 6 0 2.995804 -2.318502 1.273906 12 6 0 2.468836 -1.211849 0.619889 13 6 0 -2.900581 -1.637412 0.903128 14 6 0 -4.259257 -1.692022 1.176089 15 6 0 -5.135848 -0.877431 0.470199 16 6 0 -4.657939 -0.001402 -0.502660 17 6 0 -3.303825 0.053460 -0.781457 18 6 0 2.898560 3.229800 1.098516 19 8 0 0.061440 3.543601 -0.289406 20 6 0 -0.177924 0.577992 2.378217 21 7 0 0.356360 1.331424 1.658818 22 6 0 -1.263461 3.335384 -0.666562 23 1 0 -0.385496 -1.465297 0.230079 24 1 0 1.332971 -2.769356 -2.192583 25 1 0 2.262168 -4.731181 -1.001405 26 1 0 3.333557 -4.436296 1.210933 27 1 0 3.465584 -2.191088 2.241429 28 1 0 2.518954 -0.227323 1.065152 29 1 0 -2.205100 -2.252313 1.463840 30 1 0 -4.632404 -2.362528 1.940680 31 1 0 -6.198455 -0.918966 0.681310 32 1 0 -5.346683 0.637609 -1.042263 33 1 0 -2.912749 0.729263 -1.532394 34 1 0 2.736601 3.949052 1.907977 35 1 0 3.446153 3.752349 0.307612 36 1 0 3.560280 2.448421 1.488723 37 1 0 -1.810235 2.702180 0.049449 38 1 0 -1.332437 2.850484 -1.652026 39 1 0 -1.788806 4.295528 -0.730962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796692 0.000000 3 N 2.797877 1.693344 0.000000 4 C 2.939450 2.596225 1.279901 0.000000 5 C 4.368294 3.970827 2.394197 1.456775 0.000000 6 Al 4.094408 3.221918 3.472765 4.027852 4.922576 7 O 2.633210 1.527831 2.566166 3.417052 4.679932 8 C 1.391932 2.717101 3.481350 3.466783 4.750101 9 C 2.394485 4.019653 4.717836 4.453499 5.611905 10 C 2.753343 4.548492 5.294942 4.926196 6.079339 11 C 2.386348 4.066029 4.874048 4.576609 5.791831 12 C 1.387255 2.789135 3.689912 3.620895 4.957290 13 C 5.014207 5.039247 3.630279 2.449942 1.396115 14 C 6.394463 6.320980 4.800902 3.728885 2.411132 15 C 7.110061 6.698129 5.044323 4.230539 2.774396 16 C 6.677570 5.943159 4.249837 3.751327 2.405371 17 C 5.376858 4.561806 2.868696 2.492839 1.398479 18 C 5.040687 4.532585 5.235373 5.764826 6.759425 19 O 5.271723 3.950095 3.721327 4.439757 4.982724 20 C 4.132519 4.208709 3.690438 3.157401 3.591347 21 N 3.863052 3.587016 3.312073 3.209021 3.893515 22 C 5.676447 4.254041 3.487310 4.125549 4.307584 23 H 2.411843 2.784724 2.079231 1.093553 2.170548 24 H 2.156837 2.822424 3.429573 3.570724 4.745354 25 H 3.378998 4.859880 5.462443 5.164859 6.198889 26 H 3.837055 5.632027 6.337264 5.881759 6.941312 27 H 3.369116 4.928712 5.700136 5.350554 6.483437 28 H 2.149718 2.945298 3.792493 3.824773 5.098544 29 H 4.656517 5.061763 3.924212 2.646254 2.150075 30 H 7.055315 7.184096 5.745908 4.593914 3.393561 31 H 8.187568 7.772575 6.109482 5.314639 3.858560 32 H 7.511071 6.591157 4.919277 4.629958 3.388852 33 H 5.314301 4.172359 2.562987 2.706131 2.145956 34 H 5.975724 5.492448 5.998602 6.425452 7.268746 35 H 5.463677 4.776379 5.654132 6.368862 7.418108 36 H 4.698767 4.581747 5.463093 5.870827 6.970909 37 H 5.549817 4.360469 3.292187 3.590945 3.530430 38 H 5.419535 3.825750 3.013412 3.859156 4.095795 39 H 6.768383 5.311594 4.532294 5.141290 5.148567 6 7 8 9 10 6 Al 0.000000 7 O 1.903346 0.000000 8 C 5.445582 3.889332 0.000000 9 C 6.424584 5.013300 1.387181 0.000000 10 C 6.320531 5.182338 2.403764 1.391242 0.000000 11 C 5.205852 4.321065 2.785724 2.414278 1.389728 12 C 3.924086 2.941006 2.429235 2.797095 2.410669 13 C 5.857868 5.731208 5.249772 5.811986 6.137488 14 C 6.937700 6.975811 6.579265 7.102142 7.436739 15 C 7.196831 7.313530 7.349343 8.050719 8.497787 16 C 6.456671 6.525676 7.011137 7.917169 8.463228 17 C 5.286165 5.179907 5.787047 6.789251 7.354143 18 C 1.945059 3.035867 6.416079 7.193742 6.820975 19 O 1.719243 2.922926 6.498823 7.637190 7.736961 20 C 3.065546 3.821595 5.219219 5.788457 5.449940 21 N 1.895291 2.879304 5.118270 5.875382 5.621897 22 C 2.842449 3.679412 6.744388 7.937882 8.194290 23 H 4.285310 3.597360 2.872209 3.621982 3.949211 24 H 5.895822 4.226715 1.085368 2.151277 3.391378 25 H 7.450798 5.977302 2.143140 1.083249 2.152280 26 H 7.295428 6.232812 3.384270 2.145749 1.083718 27 H 5.506663 4.924953 3.868785 3.395807 2.149542 28 H 3.088063 2.533925 3.407126 3.878744 3.395810 29 H 5.947310 5.749958 4.830909 5.170188 5.347707 30 H 7.754921 7.831945 7.165969 7.510037 7.748610 31 H 8.170939 8.367625 8.395261 9.056398 9.496565 32 H 6.983966 7.114920 7.863357 8.843160 9.439272 33 H 4.910099 4.728330 5.803226 6.954154 7.583983 34 H 2.558034 4.013017 7.363103 8.091051 7.627579 35 H 2.558454 3.267683 6.786573 7.633724 7.360671 36 H 2.566036 3.215672 6.037024 6.640885 6.113555 37 H 3.059727 3.954945 6.576458 7.680954 7.888358 38 H 3.318603 3.567520 6.342629 7.620837 8.056708 39 H 3.691785 4.683076 7.831073 9.032800 9.284121 11 12 13 14 15 11 C 0.000000 12 C 1.389285 0.000000 13 C 5.947160 5.393697 0.000000 14 C 7.282716 6.768098 1.386899 0.000000 15 C 8.297372 7.613504 2.400295 1.389334 0.000000 16 C 8.191760 7.315478 2.782279 2.415646 1.393657 17 C 7.038184 6.073581 2.420636 2.791334 2.406140 18 C 5.551926 4.487984 7.573505 8.687042 9.045211 19 O 6.739339 5.407095 6.085935 6.944627 6.865444 20 C 4.436409 3.646997 3.807461 4.822380 5.508157 21 N 4.520706 3.465569 4.471322 5.538788 6.037897 22 C 7.339835 6.021821 5.465600 6.135549 5.833988 23 H 3.640154 2.891954 2.609266 3.994041 4.792607 24 H 3.871024 3.409695 5.365416 6.616768 7.246751 25 H 3.396510 3.880336 6.312895 7.517111 8.470398 26 H 2.145481 3.390299 6.840539 8.073604 9.216562 27 H 1.083065 2.140515 6.528834 7.813910 8.879616 28 H 2.154993 1.081694 5.602317 6.935545 7.705361 29 H 5.204791 4.862149 1.084525 2.148555 3.386282 30 H 7.657420 7.314107 2.145115 1.083244 2.149717 31 H 9.319027 8.672456 3.382505 2.145440 1.084172 32 H 9.148788 8.201559 3.865706 3.395698 2.151125 33 H 7.216314 6.112421 3.396037 3.874479 3.396176 34 H 6.304876 5.325952 7.999757 9.016618 9.345458 35 H 6.163747 5.069116 8.347766 9.474638 9.752540 36 H 4.805033 3.917103 7.666791 8.853596 9.365966 37 H 7.057234 5.827133 4.555182 5.155195 4.904116 38 H 7.349365 6.009478 5.397138 6.099088 5.732986 39 H 8.405795 7.091087 6.253485 6.752091 6.277339 16 17 18 19 20 16 C 0.000000 17 C 1.383605 0.000000 18 C 8.372880 7.217549 0.000000 19 O 5.906358 4.873213 3.173965 0.000000 20 C 5.357769 4.475481 4.258460 3.996042 0.000000 21 N 5.620641 4.580948 3.221887 2.962479 1.170750 22 C 4.762718 3.866175 4.522065 1.393184 4.248798 23 H 4.575333 3.441870 5.795097 5.055559 2.971971 24 H 6.812372 5.608872 7.019422 6.715080 5.863425 25 H 8.396872 7.343123 8.257838 8.591983 6.750053 26 H 9.298854 8.257261 7.679250 8.754228 6.231864 27 H 8.849655 7.746014 5.569003 7.133020 4.578391 28 H 7.349617 6.115027 3.478062 4.700433 3.105772 29 H 3.866542 3.400756 7.498958 6.465577 3.599466 30 H 3.397865 3.874552 9.418005 7.866881 5.355417 31 H 2.148697 3.385880 10.007098 7.748747 6.431732 32 H 1.083454 2.140682 8.904293 6.185416 6.198331 33 H 2.154046 1.083308 6.851692 4.279172 4.774414 34 H 8.723329 7.674336 1.094888 3.485595 4.481030 35 H 8.967915 7.773677 1.094735 3.443296 5.243843 36 H 8.803770 7.616134 1.095760 4.074684 4.273626 37 H 3.965300 3.152290 4.853007 2.079899 3.549617 38 H 4.529157 3.530950 5.060701 2.068824 4.768645 39 H 5.171813 4.504772 5.143362 2.045428 5.107055 21 22 23 24 25 21 N 0.000000 22 C 3.470888 0.000000 23 H 3.226964 4.961989 0.000000 24 H 5.709943 6.807206 3.243916 0.000000 25 H 6.889418 8.809748 4.380945 2.476100 0.000000 26 H 6.506220 9.222612 4.860068 4.285435 2.475736 27 H 4.734427 7.833401 4.404897 4.954079 4.291417 28 H 2.731107 5.477077 3.265847 4.298991 4.961989 29 H 4.409338 6.053730 2.335062 5.114167 5.672628 30 H 6.213896 7.114330 4.665556 7.268774 7.861394 31 H 6.998955 6.653602 5.855987 8.270767 9.431154 32 H 6.348379 4.908344 5.536646 7.586067 9.312368 33 H 4.607982 3.203386 3.782779 5.540968 7.541762 34 H 3.546774 4.796387 6.471322 7.995109 9.167117 35 H 4.151320 4.827353 6.473900 7.297202 8.665197 36 H 3.397311 5.357279 5.698291 6.762996 7.709249 37 H 3.027073 1.101172 4.407990 6.696578 8.540704 38 H 4.015129 1.100466 4.802602 6.243333 8.415827 39 H 4.370206 1.096363 6.006662 7.860943 9.897728 26 27 28 29 30 26 H 0.000000 27 H 2.473927 0.000000 28 H 4.289555 2.477117 0.000000 29 H 5.959065 5.724077 5.155213 0.000000 30 H 8.263751 8.105385 7.514491 2.476152 0.000000 31 H 10.174053 9.871470 8.753223 4.282179 2.474349 32 H 10.303784 9.820398 8.188867 4.949924 4.290568 33 H 8.557171 7.965760 6.096367 4.285788 4.957685 34 H 8.435418 6.192246 4.266126 7.941951 9.702543 35 H 8.239088 6.250157 4.155883 8.326433 10.262637 36 H 6.894047 4.701124 2.902306 7.438893 9.511550 37 H 8.874992 7.522175 5.324990 5.167536 6.098579 38 H 9.114010 7.974800 5.629313 6.042243 7.139525 39 H 10.307973 8.861146 6.499154 6.918430 7.717088 31 32 33 34 35 31 H 0.000000 32 H 2.473691 0.000000 33 H 4.291039 2.484484 0.000000 34 H 10.248782 9.220035 7.356517 0.000000 35 H 10.722840 9.425377 7.277383 1.761625 0.000000 36 H 10.354908 9.434984 7.347296 1.762417 1.763031 37 H 5.724371 4.238013 2.758653 5.067793 5.366481 38 H 6.582655 4.624154 2.647881 5.517022 5.242944 39 H 6.973555 5.112315 3.824106 5.250081 5.364557 36 37 38 39 36 H 0.000000 37 H 5.565819 0.000000 38 H 5.827919 1.773500 0.000000 39 H 6.078777 1.774333 1.773354 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2814526 0.2149741 0.1486673 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2044.6882012961 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2044.6570360040 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46737551 A.U. after 5 cycles Convg = 0.3626D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12378097D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048239 0.000011790 -0.000033982 2 16 0.000217084 -0.000015071 -0.000218634 3 7 0.000078051 -0.000015090 -0.000167044 4 6 0.000060828 0.000049717 -0.000091874 5 6 0.000065990 0.000093239 -0.000070295 6 13 -0.000202000 -0.000177050 -0.000029176 7 8 0.000023432 0.000017069 -0.000079155 8 6 0.000159073 0.000016553 -0.000058962 9 6 0.000090885 0.000020330 0.000000892 10 6 -0.000096149 0.000015009 0.000094341 11 6 -0.000199865 0.000011010 0.000117601 12 6 -0.000116362 0.000008390 0.000048951 13 6 0.000078136 0.000196294 0.000026045 14 6 0.000085558 0.000255181 0.000075819 15 6 0.000083402 0.000213140 0.000029704 16 6 0.000071838 0.000109632 -0.000069145 17 6 0.000063766 0.000048763 -0.000121045 18 6 -0.000130589 0.000088743 -0.000096950 19 8 -0.000357180 -0.000278365 0.000112712 20 6 0.000253994 -0.000197016 0.000134886 21 7 0.000124724 -0.000203493 0.000048705 22 6 -0.000307188 -0.000302488 0.000275927 23 1 0.000004725 0.000007378 -0.000003776 24 1 0.000024317 0.000001269 -0.000010616 25 1 0.000015067 0.000001883 -0.000001923 26 1 -0.000013443 0.000001340 0.000012445 27 1 -0.000028439 0.000001075 0.000016145 28 1 -0.000015664 0.000000324 0.000006036 29 1 0.000006948 0.000020029 0.000005341 30 1 0.000008019 0.000028502 0.000012499 31 1 0.000007641 0.000022106 0.000005918 32 1 0.000005913 0.000006467 -0.000008850 33 1 0.000005194 -0.000001741 -0.000016279 34 1 -0.000012972 0.000004723 -0.000006011 35 1 -0.000019402 0.000013369 -0.000010146 36 1 -0.000002483 0.000012291 -0.000013131 37 1 -0.000013755 -0.000028984 0.000030085 38 1 -0.000035409 -0.000027470 0.000023389 39 1 -0.000031921 -0.000028850 0.000029551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357180 RMS 0.000105417 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000106 Magnitude of corrector gradient = 0.0011389348 Magnitude of analytic gradient = 0.0011402560 Magnitude of difference = 0.0000042594 Angle between gradients (degrees)= 0.2036 Pt 94 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17233 NET REACTION COORDINATE UP TO THIS POINT = 9.13238 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.872294 -1.396537 -0.619061 2 16 0 1.192994 -0.023473 -1.557842 3 7 0 -0.473313 -0.010912 -1.256210 4 6 0 -0.987474 -0.768372 -0.361740 5 6 0 -2.417353 -0.770711 -0.083256 6 13 0 1.215415 2.501337 0.442967 7 8 0 1.742329 1.222132 -0.864213 8 6 0 1.797581 -2.650585 -1.218443 9 6 0 2.318341 -3.748063 -0.548622 10 6 0 2.915647 -3.578773 0.696434 11 6 0 2.991078 -2.318231 1.276671 12 6 0 2.466056 -1.211643 0.621035 13 6 0 -2.898757 -1.632874 0.903700 14 6 0 -4.257258 -1.686137 1.177798 15 6 0 -5.133906 -0.872504 0.470878 16 6 0 -4.656266 0.001194 -0.504222 17 6 0 -3.302345 0.054650 -0.784204 18 6 0 2.895532 3.231816 1.096249 19 8 0 0.055215 3.538716 -0.287441 20 6 0 -0.171943 0.573455 2.381381 21 7 0 0.358845 1.327331 1.659819 22 6 0 -1.270598 3.328294 -0.660159 23 1 0 -0.384175 -1.463260 0.229035 24 1 0 1.339823 -2.768968 -2.195422 25 1 0 2.266442 -4.730565 -1.001871 26 1 0 3.329824 -4.435891 1.214371 27 1 0 3.457558 -2.190790 2.245799 28 1 0 2.514581 -0.227314 1.066789 29 1 0 -2.203173 -2.246877 1.465268 30 1 0 -4.630215 -2.354819 1.944085 31 1 0 -6.196374 -0.912942 0.682921 32 1 0 -5.345056 0.639461 -1.044646 33 1 0 -2.911471 0.728551 -1.536934 34 1 0 2.733067 3.950269 1.906312 35 1 0 3.440810 3.756003 0.304817 36 1 0 3.559602 2.451724 1.485060 37 1 0 -1.814044 2.694520 0.057892 38 1 0 -1.341897 2.842961 -1.645233 39 1 0 -1.797636 4.287607 -0.723220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796681 0.000000 3 N 2.797818 1.693433 0.000000 4 C 2.939231 2.596146 1.279916 0.000000 5 C 4.368045 3.970815 2.394245 1.456747 0.000000 6 Al 4.093020 3.221553 3.471368 4.023838 4.917338 7 O 2.633328 1.527882 2.565760 3.415613 4.678062 8 C 1.391932 2.717063 3.482278 3.468890 4.752709 9 C 2.394493 4.019640 4.718083 4.454425 5.613198 10 C 2.753410 4.548566 5.294100 4.924677 6.077336 11 C 2.386420 4.066139 4.872495 4.573328 5.787516 12 C 1.387292 2.789255 3.688590 3.617901 4.953598 13 C 5.013740 5.039026 3.630255 2.449837 1.396123 14 C 6.394058 6.320872 4.800939 3.728801 2.411123 15 C 7.109812 6.698225 5.044433 4.230484 2.774363 16 C 6.677494 5.943446 4.250027 3.751341 2.405365 17 C 5.376812 4.562092 2.868887 2.492883 1.398485 18 C 5.040928 4.532079 5.234354 5.762376 6.755605 19 O 5.269580 3.949386 3.717218 4.432125 4.972569 20 C 4.130669 4.211515 3.696536 3.160744 3.594869 21 N 3.860477 3.588010 3.314605 3.207998 3.891962 22 C 5.674812 4.255521 3.484428 4.117267 4.295312 23 H 2.411508 2.784489 2.079235 1.093552 2.170476 24 H 2.156851 2.822377 3.431684 3.575065 4.750858 25 H 3.379000 4.859847 5.463156 5.166886 6.201792 26 H 3.837127 5.632109 6.336250 5.879957 6.938835 27 H 3.369172 4.928813 5.698042 5.346105 6.477322 28 H 2.149816 2.945647 3.790866 3.820711 5.093315 29 H 4.655849 5.061290 3.924079 2.646101 2.150085 30 H 7.054831 7.183900 5.745922 4.593822 3.393563 31 H 8.187333 7.772704 6.109609 5.314589 3.858531 32 H 7.511095 6.591581 4.919515 4.629997 3.388849 33 H 5.314404 4.172841 2.563245 2.706219 2.145954 34 H 5.975515 5.492069 5.997781 6.422777 7.264493 35 H 5.464656 4.775627 5.652151 6.365844 7.413489 36 H 4.699302 4.581123 5.462924 5.869889 6.969053 37 H 5.548343 4.363526 3.292991 3.584820 3.520189 38 H 5.418246 3.827499 3.008383 3.848987 4.081054 39 H 6.766737 5.312803 4.529368 5.133221 5.136164 6 7 8 9 10 6 Al 0.000000 7 O 1.903345 0.000000 8 C 5.444400 3.889276 0.000000 9 C 6.422982 5.013405 1.387195 0.000000 10 C 6.318447 5.182758 2.403822 1.391258 0.000000 11 C 5.203487 4.321681 2.785765 2.414268 1.389724 12 C 3.921993 2.941598 2.429217 2.797025 2.410627 13 C 5.850674 5.728547 5.253077 5.813896 6.134882 14 C 6.930012 6.973011 6.582797 7.104265 7.433999 15 C 7.190095 7.311127 7.352611 8.052590 8.495297 16 C 6.451706 6.523978 7.013856 7.918588 8.461181 17 C 5.282270 5.178624 5.789310 6.790305 7.352379 18 C 1.945037 3.035147 6.416068 7.194266 6.822345 19 O 1.719219 2.923283 6.496926 7.634599 7.733611 20 C 3.065770 3.823493 5.218447 5.784631 5.441806 21 N 1.895450 2.880248 5.116460 5.871666 5.615621 22 C 2.842710 3.681750 6.743322 7.935223 8.189784 23 H 4.280477 3.595628 2.874890 3.623350 3.947490 24 H 5.895141 4.226465 1.085378 2.151296 3.391436 25 H 7.449337 5.977311 2.143141 1.083253 2.152285 26 H 7.293211 6.233288 3.384327 2.145775 1.083722 27 H 5.503950 4.925669 3.868837 3.395836 2.149580 28 H 3.085859 2.534962 3.407142 3.878626 3.395629 29 H 5.939476 5.746954 4.834389 5.172369 5.344844 30 H 7.746418 7.828820 7.169771 7.512466 7.745625 31 H 8.163914 8.365116 8.398685 9.058420 9.493985 32 H 6.979925 7.113584 7.865867 8.844437 9.437376 33 H 4.908560 4.728005 5.804754 6.954694 7.582630 34 H 2.558134 4.012493 7.362778 8.090922 7.627819 35 H 2.558448 3.266799 6.787112 7.635398 7.363974 36 H 2.565859 3.214570 6.037151 6.641833 6.115840 37 H 3.059939 3.958029 6.575942 7.677978 7.882381 38 H 3.319206 3.570648 6.341728 7.618497 8.052872 39 H 3.691778 4.684909 7.830028 9.030158 9.279568 11 12 13 14 15 11 C 0.000000 12 C 1.389260 0.000000 13 C 5.941294 5.388743 0.000000 14 C 7.276517 6.762994 1.386900 0.000000 15 C 8.291851 7.609007 2.400290 1.389333 0.000000 16 C 8.187379 7.311952 2.782312 2.415674 1.393667 17 C 7.034553 6.070638 2.420670 2.791353 2.406130 18 C 5.553801 4.489388 7.568095 8.680744 9.039270 19 O 6.735694 5.404016 6.073723 6.931337 6.852801 20 C 4.425713 3.639290 3.806171 4.821220 5.510163 21 N 4.512823 3.459161 4.466151 5.533692 6.035162 22 C 7.334605 6.017896 5.450665 6.119048 5.818170 23 H 3.636048 2.888042 2.609036 3.993820 4.792435 24 H 3.871077 3.409706 5.372228 6.624082 7.253613 25 H 3.396499 3.880269 6.317133 7.521846 8.474596 26 H 2.145488 3.390269 6.837299 8.070088 9.213319 27 H 1.083075 2.140482 6.520371 7.804722 8.871385 28 H 2.154770 1.081644 5.595215 6.928080 7.698750 29 H 5.198163 4.856555 1.084525 2.148566 3.386283 30 H 7.650547 7.308513 2.145122 1.083249 2.149722 31 H 9.313251 8.667799 3.382502 2.145437 1.084175 32 H 9.144811 8.198448 3.865738 3.395727 2.151147 33 H 7.213829 6.110563 3.396054 3.874484 3.396160 34 H 6.305324 5.326215 7.993382 9.009132 9.338570 35 H 6.167908 5.072243 8.341988 9.467800 9.745584 36 H 4.808234 3.919520 7.663701 8.849837 9.362486 37 H 7.049986 5.821898 4.540741 5.139420 4.890368 38 H 7.345073 6.006354 5.380890 6.081247 5.715063 39 H 8.400502 7.087160 6.237903 6.734183 6.259658 16 17 18 19 20 16 C 0.000000 17 C 1.383600 0.000000 18 C 8.368278 7.214164 0.000000 19 O 5.895685 4.864020 3.174301 0.000000 20 C 5.363146 4.482132 4.257682 3.995872 0.000000 21 N 5.620770 4.582279 3.221716 2.962133 1.170777 22 C 4.749386 3.854884 4.522268 1.393188 4.248194 23 H 4.575266 3.441864 5.792433 5.047730 2.970832 24 H 6.818140 5.613741 7.018885 6.713978 5.865523 25 H 8.400064 7.345546 8.258171 8.589584 6.747203 26 H 9.296178 8.254995 7.680905 8.750593 6.222366 27 H 8.843163 7.740750 5.571535 7.128849 4.564287 28 H 7.344477 6.110835 3.480168 4.697383 3.096255 29 H 3.866572 3.400784 7.493266 6.453323 3.594360 30 H 3.397894 3.874576 9.410961 7.852816 5.351841 31 H 2.148694 3.385867 10.000631 7.735711 6.433344 32 H 1.083455 2.140678 8.900057 6.175918 6.205087 33 H 2.154032 1.083295 6.849910 4.273111 4.783541 34 H 8.718263 7.670784 1.094884 3.486090 4.479693 35 H 8.961907 7.768920 1.094744 3.443870 5.243350 36 H 8.801297 7.614581 1.095769 4.074806 4.272671 37 H 3.955781 3.145326 4.852523 2.079916 3.548805 38 H 4.512493 3.515595 5.061890 2.068718 4.767922 39 H 5.156846 4.492860 5.143052 2.045433 5.106501 21 22 23 24 25 21 N 0.000000 22 C 3.470048 0.000000 23 H 3.222828 4.953323 0.000000 24 H 5.710067 6.807932 3.248851 0.000000 25 H 6.886336 8.807533 4.383626 2.476095 0.000000 26 H 6.499221 9.217393 4.858108 4.285490 2.475751 27 H 4.724677 7.826898 4.399493 4.954143 4.291453 28 H 2.723197 5.472867 3.260703 4.299080 4.961875 29 H 4.401903 6.039012 2.334754 5.121137 5.677405 30 H 6.207234 7.096963 4.665311 7.276564 7.866809 31 H 6.996003 6.637411 5.855811 8.277920 9.435678 32 H 6.349943 4.896822 5.536609 7.591395 9.315251 33 H 4.612237 3.196852 3.782844 5.544344 7.543144 34 H 3.546476 4.796140 6.468134 7.994592 9.166905 35 H 4.151263 4.828196 6.471241 7.296615 8.666511 36 H 3.397005 5.357347 5.697199 6.762321 7.709887 37 H 3.026025 1.101181 4.400109 6.698807 8.538464 38 H 4.014103 1.100456 4.793085 6.244044 8.413818 39 H 4.369498 1.096370 5.998095 7.861698 9.895545 26 27 28 29 30 26 H 0.000000 27 H 2.473992 0.000000 28 H 4.289351 2.476794 0.000000 29 H 5.955568 5.714564 5.147293 0.000000 30 H 8.259877 8.095060 7.506266 2.476177 0.000000 31 H 10.170647 9.862752 8.746324 4.282185 2.474348 32 H 10.301257 9.814446 8.184336 4.949953 4.290597 33 H 8.555402 7.962170 6.093857 4.285799 4.957696 34 H 8.435793 6.192960 4.266701 7.935087 9.693992 35 H 8.242982 6.255561 4.159966 8.320802 10.255281 36 H 6.896761 4.705536 2.905901 7.435510 9.507190 37 H 8.867897 7.512855 5.319021 5.152624 6.081477 38 H 9.109556 7.969539 5.626196 6.026895 7.121317 39 H 10.302647 8.854477 6.494910 6.903145 7.698042 31 32 33 34 35 31 H 0.000000 32 H 2.473699 0.000000 33 H 4.291019 2.484476 0.000000 34 H 10.241212 9.215512 7.355013 0.000000 35 H 10.715285 9.419412 7.273856 1.761654 0.000000 36 H 10.351013 9.432743 7.346874 1.762457 1.763017 37 H 5.710452 4.231654 2.759139 5.066536 5.366676 38 H 6.564531 4.608840 2.635531 5.517693 5.245057 39 H 6.954987 5.098674 3.817020 5.249334 5.364772 36 37 38 39 36 H 0.000000 37 H 5.565235 0.000000 38 H 5.828936 1.773582 0.000000 39 H 6.078402 1.774353 1.773361 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2817278 0.2150192 0.1488326 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2045.0882956078 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2045.0570945536 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46743028 A.U. after 9 cycles Convg = 0.5761D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12291395D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053227 0.000008069 -0.000024705 2 16 0.000215018 -0.000013055 -0.000194640 3 7 0.000077115 -0.000018953 -0.000150977 4 6 0.000061013 0.000047508 -0.000086078 5 6 0.000061739 0.000084060 -0.000064830 6 13 -0.000203125 -0.000159758 -0.000030146 7 8 0.000027917 0.000014214 -0.000065815 8 6 0.000144406 0.000014156 -0.000051801 9 6 0.000081864 0.000016717 0.000008982 10 6 -0.000093930 0.000007748 0.000074410 11 6 -0.000177425 0.000003177 0.000101700 12 6 -0.000098056 0.000000030 0.000033777 13 6 0.000075494 0.000197614 0.000028363 14 6 0.000081432 0.000255654 0.000077858 15 6 0.000081642 0.000215657 0.000026212 16 6 0.000070231 0.000100497 -0.000070557 17 6 0.000062630 0.000037471 -0.000123929 18 6 -0.000129077 0.000096339 -0.000093684 19 8 -0.000352869 -0.000278649 0.000103991 20 6 0.000246640 -0.000170259 0.000093338 21 7 0.000101549 -0.000206975 0.000061782 22 6 -0.000296619 -0.000295579 0.000280441 23 1 0.000003842 0.000008191 -0.000004088 24 1 0.000024990 0.000002117 -0.000002591 25 1 0.000014049 0.000003299 0.000000834 26 1 -0.000014197 0.000001662 0.000008691 27 1 -0.000029050 -0.000000417 0.000006617 28 1 -0.000014147 -0.000000652 0.000003835 29 1 0.000006432 0.000020925 0.000004983 30 1 0.000009030 0.000031640 0.000009823 31 1 0.000008592 0.000022785 0.000004996 32 1 0.000005930 0.000005095 -0.000008864 33 1 -0.000003775 -0.000018001 -0.000015306 34 1 -0.000012989 0.000005223 -0.000006239 35 1 -0.000021641 0.000011265 -0.000006367 36 1 -0.000006158 0.000016837 -0.000013912 37 1 -0.000005088 -0.000024918 0.000021225 38 1 -0.000027093 -0.000010250 0.000027263 39 1 -0.000029543 -0.000030481 0.000035409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352869 RMS 0.000101442 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.872322 -1.396558 -0.619054 2 16 0 1.193016 -0.023470 -1.557797 3 7 0 -0.473289 -0.010922 -1.256167 4 6 0 -0.987464 -0.768395 -0.361719 5 6 0 -2.417350 -0.770745 -0.083268 6 13 0 1.215399 2.501362 0.442972 7 8 0 1.742367 1.222116 -0.864145 8 6 0 1.797507 -2.650606 -1.218410 9 6 0 2.318261 -3.748104 -0.548624 10 6 0 2.915666 -3.578831 0.696368 11 6 0 2.991204 -2.318288 1.276578 12 6 0 2.466185 -1.211680 0.620980 13 6 0 -2.898760 -1.632802 0.903768 14 6 0 -4.257261 -1.686021 1.177866 15 6 0 -5.133904 -0.872424 0.470899 16 6 0 -4.656262 0.001150 -0.504296 17 6 0 -3.302350 0.054517 -0.784315 18 6 0 2.895468 3.231927 1.096257 19 8 0 0.055198 3.538695 -0.287442 20 6 0 -0.172036 0.573438 2.381239 21 7 0 0.358811 1.327368 1.659801 22 6 0 -1.270626 3.328331 -0.660075 23 1 0 -0.384170 -1.463274 0.229069 24 1 0 1.339675 -2.768976 -2.195344 25 1 0 2.266284 -4.730608 -1.001849 26 1 0 3.329834 -4.435965 1.214278 27 1 0 3.457753 -2.190861 2.245660 28 1 0 2.514769 -0.227347 1.066718 29 1 0 -2.203180 -2.246749 1.465399 30 1 0 -4.630222 -2.354626 1.944211 31 1 0 -6.196367 -0.912811 0.682967 32 1 0 -5.345041 0.639365 -1.044794 33 1 0 -2.911523 0.728203 -1.537238 34 1 0 2.732954 3.950408 1.906283 35 1 0 3.440732 3.756100 0.304816 36 1 0 3.559561 2.451887 1.485114 37 1 0 -1.813862 2.694000 0.057616 38 1 0 -1.341944 2.843693 -1.645468 39 1 0 -1.797830 4.287599 -0.722405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796682 0.000000 3 N 2.797819 1.693432 0.000000 4 C 2.939249 2.596153 1.279913 0.000000 5 C 4.368066 3.970819 2.394243 1.456749 0.000000 6 Al 4.093071 3.221545 3.471355 4.023859 4.917365 7 O 2.633327 1.527882 2.565774 3.415632 4.678088 8 C 1.391927 2.717064 3.482223 3.468818 4.752625 9 C 2.394491 4.019640 4.718040 4.454370 5.613131 10 C 2.753401 4.548557 5.294090 4.924684 6.077355 11 C 2.386400 4.066122 4.872520 4.573399 5.787619 12 C 1.387278 2.789242 3.688633 3.617995 4.953717 13 C 5.013783 5.039036 3.630251 2.449839 1.396115 14 C 6.394099 6.320874 4.800929 3.728798 2.411112 15 C 7.109847 6.698228 5.044430 4.230490 2.774366 16 C 6.677512 5.943444 4.250025 3.751348 2.405371 17 C 5.376817 4.562091 2.868887 2.492884 1.398481 18 C 5.041031 4.532103 5.234357 5.762415 6.755642 19 O 5.269595 3.949361 3.717191 4.432120 4.972571 20 C 4.130623 4.211374 3.696342 3.160578 3.594726 21 N 3.860528 3.587980 3.314556 3.207994 3.891971 22 C 5.674891 4.255586 3.484491 4.117325 4.295359 23 H 2.411539 2.784500 2.079229 1.093549 2.170478 24 H 2.156834 2.822371 3.431583 3.574924 4.750688 25 H 3.378997 4.859849 5.463092 5.166795 6.201672 26 H 3.837114 5.632096 6.336233 5.879957 6.938846 27 H 3.369139 4.928783 5.698072 5.346194 6.477459 28 H 2.149796 2.945619 3.790926 3.820837 5.093481 29 H 4.655909 5.061307 3.924075 2.646102 2.150075 30 H 7.054877 7.183902 5.745907 4.593814 3.393545 31 H 8.187369 7.772704 6.109604 5.314593 3.858532 32 H 7.511096 6.591564 4.919504 4.629996 3.388852 33 H 5.314400 4.172850 2.563258 2.706226 2.145946 34 H 5.975623 5.492083 5.997768 6.422807 7.264519 35 H 5.464736 4.775637 5.652140 6.365866 7.413506 36 H 4.699450 4.581183 5.462960 5.869961 6.969121 37 H 5.547838 4.362972 3.292380 3.584266 3.519731 38 H 5.418926 3.828098 3.009143 3.849786 4.081805 39 H 6.766856 5.313037 4.529524 5.133212 5.136063 6 7 8 9 10 6 Al 0.000000 7 O 1.903345 0.000000 8 C 5.444430 3.889283 0.000000 9 C 6.423036 5.013411 1.387191 0.000000 10 C 6.318533 5.182752 2.403800 1.391240 0.000000 11 C 5.203596 4.321660 2.785734 2.414247 1.389719 12 C 3.922096 2.941576 2.429197 2.797016 2.410626 13 C 5.850636 5.728537 5.253046 5.813884 6.134949 14 C 6.929953 6.972991 6.582764 7.104256 7.434074 15 C 7.190053 7.311125 7.352561 8.052560 8.495355 16 C 6.451726 6.524009 7.013765 7.918512 8.461203 17 C 5.282361 5.178690 5.789186 6.790194 7.352371 18 C 1.945030 3.035154 6.416183 7.194416 6.822517 19 O 1.719195 2.923297 6.496907 7.634600 7.733650 20 C 3.065738 3.823381 5.218336 5.784582 5.441877 21 N 1.895436 2.880210 5.116466 5.871712 5.615737 22 C 2.842694 3.681836 6.743358 7.935267 8.189863 23 H 4.280503 3.595635 2.874834 3.623311 3.947514 24 H 5.895136 4.226472 1.085367 2.151281 3.391402 25 H 7.449380 5.977321 2.143142 1.083249 2.152261 26 H 7.293302 6.233279 3.384303 2.145753 1.083718 27 H 5.504071 4.925632 3.868794 3.395802 2.149564 28 H 3.085980 2.534911 3.407119 3.878617 3.395633 29 H 5.939410 5.746924 4.834401 5.172406 5.344945 30 H 7.746329 7.828782 7.169761 7.512484 7.745722 31 H 8.163850 8.365104 8.398642 9.058399 9.494050 32 H 6.979960 7.113620 7.865751 8.844335 9.437378 33 H 4.908850 4.728181 5.804564 6.954518 7.582590 34 H 2.558123 4.012495 7.362891 8.091083 7.628022 35 H 2.558430 3.266801 6.787215 7.635534 7.364117 36 H 2.565854 3.214584 6.037327 6.642048 6.116067 37 H 3.059744 3.957633 6.575337 7.677413 7.881932 38 H 3.319453 3.571128 6.342386 7.619183 8.053586 39 H 3.691652 4.685112 7.830145 9.030223 9.279584 11 12 13 14 15 11 C 0.000000 12 C 1.389256 0.000000 13 C 5.941427 5.388873 0.000000 14 C 7.276659 6.763125 1.386899 0.000000 15 C 8.291986 7.609138 2.400296 1.389332 0.000000 16 C 8.187493 7.312076 2.782311 2.415660 1.393657 17 C 7.034650 6.070758 2.420652 2.791322 2.406112 18 C 5.553968 4.489523 7.568072 8.680692 9.039225 19 O 6.735766 5.404087 6.073651 6.931240 6.852725 20 C 4.425883 3.639419 3.805974 4.821029 5.509995 21 N 4.512999 3.459327 4.466090 5.533615 6.035105 22 C 7.334720 6.018020 5.450621 6.118966 5.818107 23 H 3.636134 2.888151 2.609046 3.993829 4.792449 24 H 3.871035 3.409674 5.372124 6.623974 7.253481 25 H 3.396472 3.880256 6.317076 7.521789 8.474512 26 H 2.145486 3.390266 6.837362 8.070163 9.213376 27 H 1.083063 2.140464 6.520534 7.804903 8.871563 28 H 2.154777 1.081644 5.595369 6.928238 7.698917 29 H 5.198307 4.856684 1.084524 2.148567 3.386287 30 H 7.650698 7.308643 2.145113 1.083243 2.149713 31 H 9.313388 8.667928 3.382507 2.145439 1.084173 32 H 9.144914 8.198562 3.865737 3.395718 2.151142 33 H 7.213935 6.110712 3.396030 3.874439 3.396116 34 H 6.305535 5.326381 7.993340 9.009053 9.338496 35 H 6.168029 5.072331 8.341953 9.467735 9.745523 36 H 4.808439 3.919684 7.663717 8.849825 9.362479 37 H 7.049650 5.821557 4.540286 5.139041 4.890078 38 H 7.345786 6.007053 5.381570 6.081825 5.715549 39 H 8.400507 7.087213 6.237598 6.733793 6.259329 16 17 18 19 20 16 C 0.000000 17 C 1.383595 0.000000 18 C 8.368292 7.214252 0.000000 19 O 5.895685 4.864105 3.174250 0.000000 20 C 5.363031 4.482061 4.257737 3.995779 0.000000 21 N 5.620776 4.582353 3.221732 2.962078 1.170761 22 C 4.749414 3.855023 4.522204 1.393168 4.248050 23 H 4.575274 3.441862 5.792491 5.047724 2.970695 24 H 6.817955 5.613512 7.018972 6.713918 5.865331 25 H 8.399924 7.345367 8.258322 8.589567 6.747117 26 H 9.296193 8.254978 7.681092 8.750635 6.222460 27 H 8.843326 7.740896 5.571707 7.128942 4.564549 28 H 7.344656 6.111026 3.480284 4.697479 3.096473 29 H 3.866569 3.400766 7.493221 6.453223 3.594128 30 H 3.397873 3.874540 9.410877 7.852685 5.351632 31 H 2.148684 3.385849 10.000556 7.735610 6.433166 32 H 1.083454 2.140673 8.900082 6.175943 6.205000 33 H 2.153994 1.083278 6.850188 4.273440 4.783639 34 H 8.718259 7.670866 1.094883 3.486018 4.479786 35 H 8.961898 7.768982 1.094737 3.443817 5.243374 36 H 8.801341 7.614691 1.095760 4.074760 4.272755 37 H 3.955556 3.145047 4.852415 2.079895 3.548465 38 H 4.512984 3.516288 5.061960 2.068639 4.768345 39 H 5.156728 4.492928 5.142862 2.045425 5.105958 21 22 23 24 25 21 N 0.000000 22 C 3.469977 0.000000 23 H 3.222840 4.953368 0.000000 24 H 5.710016 6.807928 3.248735 0.000000 25 H 6.886356 8.807556 4.383553 2.476092 0.000000 26 H 6.499344 9.217468 4.858122 4.285453 2.475716 27 H 4.724893 7.827027 4.399591 4.954088 4.291413 28 H 2.723425 5.473013 3.260831 4.299043 4.961862 29 H 4.401807 6.038941 2.334768 5.121092 5.677409 30 H 6.207126 7.096844 4.665316 7.276487 7.866787 31 H 6.995925 6.637317 5.855824 8.277799 9.435604 32 H 6.349969 4.896877 5.536611 7.591178 9.315080 33 H 4.612499 3.197285 3.782846 5.544011 7.542874 34 H 3.546498 4.796022 6.468189 7.994667 9.167064 35 H 4.151260 4.828136 6.471281 7.296702 8.666655 36 H 3.397037 5.357303 5.697293 6.762476 7.710109 37 H 3.025755 1.101164 4.399585 6.698115 8.537849 38 H 4.014550 1.100436 4.793869 6.244638 8.414487 39 H 4.369093 1.096369 5.998023 7.861854 9.895614 26 27 28 29 30 26 H 0.000000 27 H 2.473986 0.000000 28 H 4.289356 2.476795 0.000000 29 H 5.955667 5.714726 5.147424 0.000000 30 H 8.259979 8.095247 7.506410 2.476172 0.000000 31 H 10.170713 9.862934 8.746486 4.282188 2.474344 32 H 10.301254 9.814604 8.184515 4.949951 4.290582 33 H 8.555350 7.962345 6.094121 4.285781 4.957645 34 H 8.436018 6.193198 4.266863 7.935021 9.693877 35 H 8.243140 6.255679 4.160018 8.320751 10.255188 36 H 6.897002 4.705732 2.906018 7.435506 9.507149 37 H 8.867462 7.512612 5.318797 5.152128 6.081097 38 H 9.110273 7.970239 5.626853 6.027588 7.121874 39 H 10.302633 8.854435 6.494937 6.902789 7.697560 31 32 33 34 35 31 H 0.000000 32 H 2.473695 0.000000 33 H 4.290972 2.484432 0.000000 34 H 10.241103 9.215523 7.355309 0.000000 35 H 10.715196 9.419411 7.274096 1.761648 0.000000 36 H 10.350979 9.432794 7.347151 1.762449 1.763007 37 H 5.710210 4.231555 2.759127 5.066525 5.366557 38 H 6.564934 4.609193 2.636398 5.517658 5.245006 39 H 6.954600 5.098652 3.817534 5.248972 5.364719 36 37 38 39 36 H 0.000000 37 H 5.565074 0.000000 38 H 5.829134 1.773587 0.000000 39 H 6.078208 1.774330 1.773342 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2817272 0.2150197 0.1488312 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2045.0900735766 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2045.0588730685 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46743033 A.U. after 5 cycles Convg = 0.8835D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12293593D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048888 0.000008991 -0.000031958 2 16 0.000214220 -0.000013390 -0.000196618 3 7 0.000077247 -0.000015306 -0.000154960 4 6 0.000059659 0.000045616 -0.000085777 5 6 0.000063293 0.000085801 -0.000068072 6 13 -0.000196764 -0.000163270 -0.000026769 7 8 0.000027963 0.000014086 -0.000066022 8 6 0.000144291 0.000013328 -0.000053107 9 6 0.000078558 0.000015129 0.000000090 10 6 -0.000089666 0.000008012 0.000083497 11 6 -0.000177830 0.000004389 0.000102747 12 6 -0.000097653 0.000003910 0.000041482 13 6 0.000074747 0.000196068 0.000032191 14 6 0.000081163 0.000256677 0.000080080 15 6 0.000080344 0.000212689 0.000030125 16 6 0.000069436 0.000100155 -0.000074291 17 6 0.000060628 0.000033190 -0.000128220 18 6 -0.000131766 0.000096875 -0.000092057 19 8 -0.000344319 -0.000268700 0.000107048 20 6 0.000232499 -0.000191219 0.000115309 21 7 0.000115309 -0.000189477 0.000043112 22 6 -0.000297839 -0.000285712 0.000274689 23 1 0.000004515 0.000006968 -0.000003009 24 1 0.000021604 0.000001069 -0.000009689 25 1 0.000012814 0.000001308 -0.000001822 26 1 -0.000012590 0.000000651 0.000010911 27 1 -0.000025075 0.000000403 0.000014264 28 1 -0.000012909 -0.000000034 0.000005124 29 1 0.000006479 0.000020117 0.000006183 30 1 0.000007590 0.000028840 0.000012784 31 1 0.000007381 0.000022050 0.000005909 32 1 0.000005771 0.000005057 -0.000009516 33 1 0.000005216 -0.000003751 -0.000016897 34 1 -0.000013330 0.000005601 -0.000005924 35 1 -0.000019155 0.000013572 -0.000009531 36 1 -0.000002663 0.000013239 -0.000012052 37 1 -0.000011481 -0.000032237 0.000026299 38 1 -0.000035680 -0.000022394 0.000019355 39 1 -0.000030898 -0.000028299 0.000035092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344319 RMS 0.000100719 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000180 Magnitude of corrector gradient = 0.0010897682 Magnitude of analytic gradient = 0.0010894415 Magnitude of difference = 0.0000081912 Angle between gradients (degrees)= 0.4304 Pt 95 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.872338 -1.396575 -0.619051 2 16 0 1.193031 -0.023467 -1.557764 3 7 0 -0.473274 -0.010927 -1.256138 4 6 0 -0.987456 -0.768411 -0.361703 5 6 0 -2.417349 -0.770769 -0.083277 6 13 0 1.215393 2.501382 0.442977 7 8 0 1.742396 1.222103 -0.864092 8 6 0 1.797441 -2.650625 -1.218393 9 6 0 2.318196 -3.748137 -0.548632 10 6 0 2.915688 -3.578875 0.696319 11 6 0 2.991309 -2.318330 1.276513 12 6 0 2.466284 -1.211708 0.620944 13 6 0 -2.898764 -1.632752 0.903820 14 6 0 -4.257266 -1.685936 1.177926 15 6 0 -5.133903 -0.872377 0.470908 16 6 0 -4.656257 0.001111 -0.504362 17 6 0 -3.302346 0.054438 -0.784394 18 6 0 2.895431 3.232007 1.096269 19 8 0 0.055190 3.538694 -0.287456 20 6 0 -0.172113 0.573422 2.381145 21 7 0 0.358782 1.327392 1.659784 22 6 0 -1.270655 3.328348 -0.660019 23 1 0 -0.384166 -1.463282 0.229098 24 1 0 1.339541 -2.768986 -2.195296 25 1 0 2.266150 -4.730643 -1.001845 26 1 0 3.329860 -4.436020 1.214208 27 1 0 3.457929 -2.190914 2.245563 28 1 0 2.514926 -0.227370 1.066668 29 1 0 -2.203189 -2.246662 1.465497 30 1 0 -4.630231 -2.354484 1.944318 31 1 0 -6.196364 -0.912734 0.682988 32 1 0 -5.345032 0.639291 -1.044905 33 1 0 -2.911510 0.728075 -1.537356 34 1 0 2.732879 3.950509 1.906270 35 1 0 3.440693 3.756173 0.304822 36 1 0 3.559543 2.452003 1.485163 37 1 0 -1.813758 2.693699 0.057493 38 1 0 -1.342038 2.844057 -1.645582 39 1 0 -1.797954 4.287590 -0.721931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796682 0.000000 3 N 2.797820 1.693431 0.000000 4 C 2.939258 2.596157 1.279914 0.000000 5 C 4.368077 3.970821 2.394241 1.456750 0.000000 6 Al 4.093110 3.221541 3.471351 4.023878 4.917390 7 O 2.633326 1.527883 2.565786 3.415646 4.678108 8 C 1.391927 2.717065 3.482180 3.468760 4.752557 9 C 2.394492 4.019640 4.718009 4.454329 5.613080 10 C 2.753399 4.548556 5.294091 4.924698 6.077377 11 C 2.386397 4.066119 4.872552 4.573464 5.787708 12 C 1.387276 2.789240 3.688673 3.618069 4.953809 13 C 5.013814 5.039046 3.630253 2.449843 1.396115 14 C 6.394130 6.320882 4.800929 3.728802 2.411111 15 C 7.109866 6.698228 5.044427 4.230493 2.774367 16 C 6.677516 5.943436 4.250018 3.751348 2.405373 17 C 5.376814 4.562081 2.868878 2.492883 1.398481 18 C 5.041112 4.532126 5.234368 5.762450 6.755677 19 O 5.269617 3.949348 3.717180 4.432130 4.972586 20 C 4.130598 4.211283 3.696213 3.160462 3.594623 21 N 3.860562 3.587953 3.314516 3.207983 3.891972 22 C 5.674943 4.255627 3.484527 4.117357 4.295381 23 H 2.411559 2.784510 2.079231 1.093549 2.170480 24 H 2.156834 2.822372 3.431502 3.574812 4.750549 25 H 3.378998 4.859849 5.463042 5.166721 6.201574 26 H 3.837112 5.632095 6.336236 5.879972 6.938872 27 H 3.369137 4.928781 5.698123 5.346288 6.477593 28 H 2.149792 2.945611 3.790991 3.820949 5.093623 29 H 4.655954 5.061326 3.924081 2.646109 2.150076 30 H 7.054917 7.183913 5.745909 4.593818 3.393544 31 H 8.187390 7.772704 6.109601 5.314596 3.858532 32 H 7.511094 6.591551 4.919495 4.629996 3.388853 33 H 5.314379 4.172828 2.563240 2.706218 2.145944 34 H 5.975707 5.492098 5.997767 6.422834 7.264545 35 H 5.464805 4.775656 5.652148 6.365895 7.413534 36 H 4.699567 4.581237 5.463000 5.870024 6.969183 37 H 5.547554 4.362663 3.292040 3.583952 3.519472 38 H 5.419312 3.828444 3.009543 3.850195 4.082164 39 H 6.766931 5.313174 4.529614 5.133208 5.136004 6 7 8 9 10 6 Al 0.000000 7 O 1.903344 0.000000 8 C 5.444456 3.889290 0.000000 9 C 6.423079 5.013416 1.387191 0.000000 10 C 6.318600 5.182749 2.403798 1.391240 0.000000 11 C 5.203680 4.321648 2.785731 2.414246 1.389719 12 C 3.922172 2.941561 2.429196 2.797018 2.410628 13 C 5.850617 5.728533 5.253018 5.813876 6.135007 14 C 6.929918 6.972982 6.582739 7.104251 7.434140 15 C 7.190034 7.311126 7.352512 8.052530 8.495402 16 C 6.451750 6.524032 7.013684 7.918447 8.461222 17 C 5.282417 5.178727 5.789089 6.790114 7.352375 18 C 1.945027 3.035164 6.416276 7.194533 6.822645 19 O 1.719191 2.923314 6.496903 7.634612 7.733695 20 C 3.065729 3.823310 5.218266 5.784558 5.441941 21 N 1.895430 2.880178 5.116469 5.871746 5.615825 22 C 2.842693 3.681900 6.743375 7.935294 8.189923 23 H 4.280525 3.595640 2.874791 3.623284 3.947539 24 H 5.895139 4.226486 1.085367 2.151280 3.391400 25 H 7.449415 5.977330 2.143142 1.083249 2.152261 26 H 7.293374 6.233276 3.384301 2.145752 1.083718 27 H 5.504174 4.925616 3.868791 3.395800 2.149562 28 H 3.086076 2.534879 3.407118 3.878620 3.395637 29 H 5.939374 5.746909 4.834408 5.172434 5.345029 30 H 7.746275 7.828763 7.169756 7.512503 7.745807 31 H 8.163818 8.365101 8.398598 9.058374 9.494102 32 H 6.979996 7.113649 7.865657 8.844257 9.437387 33 H 4.908936 4.728233 5.804444 6.954414 7.582569 34 H 2.558116 4.012501 7.362983 8.091208 7.628173 35 H 2.558427 3.266816 6.787306 7.635644 7.364227 36 H 2.565859 3.214604 6.037468 6.642213 6.116233 37 H 3.059631 3.957417 6.574986 7.677088 7.881684 38 H 3.319632 3.571442 6.342740 7.619556 8.053992 39 H 3.691586 4.685243 7.830209 9.030262 9.279608 11 12 13 14 15 11 C 0.000000 12 C 1.389257 0.000000 13 C 5.941539 5.388974 0.000000 14 C 7.276777 6.763227 1.386899 0.000000 15 C 8.292096 7.609237 2.400297 1.389332 0.000000 16 C 8.187587 7.312170 2.782312 2.415660 1.393657 17 C 7.034732 6.070847 2.420651 2.791321 2.406111 18 C 5.554090 4.489621 7.568065 8.680662 9.039206 19 O 6.735838 5.404154 6.073618 6.931188 6.852689 20 C 4.426023 3.639524 3.805828 4.820883 5.509873 21 N 4.513135 3.459448 4.466043 5.533555 6.035064 22 C 7.334812 6.018113 5.450582 6.118899 5.818056 23 H 3.636210 2.888235 2.609056 3.993839 4.792456 24 H 3.871032 3.409673 5.372037 6.623887 7.253361 25 H 3.396473 3.880258 6.317027 7.521742 8.474432 26 H 2.145486 3.390268 6.837428 8.070239 9.213432 27 H 1.083063 2.140465 6.520688 7.805068 8.871726 28 H 2.154783 1.081645 5.595504 6.928375 7.699062 29 H 5.198429 4.856787 1.084524 2.148568 3.386288 30 H 7.650827 7.308747 2.145113 1.083244 2.149712 31 H 9.313502 8.668028 3.382508 2.145439 1.084173 32 H 9.145004 8.198653 3.865738 3.395716 2.151140 33 H 7.213995 6.110784 3.396029 3.874438 3.396116 34 H 6.305689 5.326501 7.993316 9.009002 9.338455 35 H 6.168121 5.072401 8.341944 9.467705 9.745499 36 H 4.808586 3.919804 7.663740 8.849827 9.362490 37 H 7.049477 5.821378 4.540010 5.138804 4.889905 38 H 7.346208 6.007469 5.381883 6.082071 5.715738 39 H 8.400536 7.087264 6.237412 6.733550 6.259129 16 17 18 19 20 16 C 0.000000 17 C 1.383595 0.000000 18 C 8.368315 7.214310 0.000000 19 O 5.895699 4.864158 3.174227 0.000000 20 C 5.362951 4.482002 4.257793 3.995739 0.000000 21 N 5.620779 4.582387 3.221753 2.962055 1.170761 22 C 4.749425 3.855091 4.522178 1.393166 4.247951 23 H 4.575278 3.441862 5.792537 5.047735 2.970596 24 H 6.817792 5.613331 7.019053 6.713883 5.865203 25 H 8.399803 7.345231 8.258442 8.589564 6.747063 26 H 9.296218 8.254985 7.681229 8.750687 6.222545 27 H 8.843476 7.741031 5.571836 7.129041 4.564772 28 H 7.344808 6.111178 3.480366 4.697573 3.096659 29 H 3.866570 3.400767 7.493201 6.453174 3.593961 30 H 3.397872 3.874539 9.410826 7.852613 5.351474 31 H 2.148684 3.385849 10.000521 7.735561 6.433040 32 H 1.083454 2.140674 8.900114 6.175975 6.204938 33 H 2.153996 1.083279 6.850271 4.273539 4.783604 34 H 8.718269 7.670917 1.094884 3.485978 4.479865 35 H 8.961912 7.769029 1.094737 3.443794 5.243413 36 H 8.801389 7.614770 1.095760 4.074747 4.272833 37 H 3.955441 3.144895 4.852349 2.079897 3.548230 38 H 4.513178 3.516593 5.062054 2.068640 4.768547 39 H 5.156660 4.492959 5.142758 2.045423 5.105633 21 22 23 24 25 21 N 0.000000 22 C 3.469924 0.000000 23 H 3.222840 4.953394 0.000000 24 H 5.709977 6.807913 3.248649 0.000000 25 H 6.886371 8.807563 4.383497 2.476091 0.000000 26 H 6.499443 9.217531 4.858148 4.285451 2.475717 27 H 4.725075 7.827143 4.399690 4.954085 4.291412 28 H 2.723606 5.473134 3.260941 4.299040 4.961865 29 H 4.401738 6.038888 2.334783 5.121052 5.677405 30 H 6.207046 7.096753 4.665328 7.276427 7.866770 31 H 6.995873 6.637248 5.855832 8.277685 9.435530 32 H 6.349986 4.896909 5.536613 7.590999 9.314941 33 H 4.612558 3.197428 3.782839 5.543803 7.542714 34 H 3.546524 4.795957 6.468230 7.994738 9.167189 35 H 4.151274 4.828120 6.471321 7.296789 8.666774 36 H 3.397075 5.357294 5.697368 6.762611 7.710283 37 H 3.025568 1.101164 4.399281 6.697707 8.537488 38 H 4.014786 1.100440 4.794279 6.244942 8.414837 39 H 4.368850 1.096368 5.997982 7.861930 9.895646 26 27 28 29 30 26 H 0.000000 27 H 2.473984 0.000000 28 H 4.289361 2.476803 0.000000 29 H 5.955760 5.714882 5.147545 0.000000 30 H 8.260079 8.095421 7.506541 2.476172 0.000000 31 H 10.170776 9.863101 8.746629 4.282188 2.474343 32 H 10.301268 9.814753 8.184668 4.949951 4.290581 33 H 8.555331 7.962457 6.094262 4.285780 4.957644 34 H 8.436184 6.193375 4.266979 7.934984 9.693800 35 H 8.243258 6.255767 4.160057 8.320733 10.255140 36 H 6.897175 4.705870 2.906097 7.435517 9.507131 37 H 8.867226 7.512509 5.318702 5.151825 6.080854 38 H 9.110683 7.970673 5.627267 6.027920 7.122108 39 H 10.302645 8.854454 6.494989 6.902573 7.697262 31 32 33 34 35 31 H 0.000000 32 H 2.473694 0.000000 33 H 4.290974 2.484436 0.000000 34 H 10.241041 9.215543 7.355390 0.000000 35 H 10.715156 9.419431 7.274165 1.761647 0.000000 36 H 10.350974 9.432848 7.347249 1.762449 1.763006 37 H 5.710065 4.231521 2.759036 5.066503 5.366496 38 H 6.565074 4.609314 2.636728 5.517684 5.245050 39 H 6.954365 5.098644 3.817731 5.248762 5.364703 36 37 38 39 36 H 0.000000 37 H 5.564982 0.000000 38 H 5.829303 1.773582 0.000000 39 H 6.078110 1.774328 1.773353 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2817262 0.2150197 0.1488299 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2045.0884804964 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2045.0572802471 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46743032 A.U. after 5 cycles Convg = 0.3658D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12295644D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048383 0.000008960 -0.000031982 2 16 0.000214017 -0.000013200 -0.000197585 3 7 0.000077108 -0.000014971 -0.000155526 4 6 0.000059410 0.000045654 -0.000085736 5 6 0.000063600 0.000086512 -0.000068126 6 13 -0.000196156 -0.000163193 -0.000026787 7 8 0.000027756 0.000014119 -0.000066488 8 6 0.000143839 0.000013367 -0.000053686 9 6 0.000078442 0.000015120 -0.000000072 10 6 -0.000089248 0.000008277 0.000083651 11 6 -0.000177598 0.000004621 0.000103505 12 6 -0.000097950 0.000003638 0.000041872 13 6 0.000074532 0.000195581 0.000032035 14 6 0.000081457 0.000256467 0.000080269 15 6 0.000080359 0.000211386 0.000029443 16 6 0.000069500 0.000100204 -0.000074696 17 6 0.000061490 0.000035369 -0.000126439 18 6 -0.000130842 0.000096198 -0.000091569 19 8 -0.000344507 -0.000268266 0.000105546 20 6 0.000233018 -0.000191098 0.000116266 21 7 0.000115140 -0.000190958 0.000044151 22 6 -0.000298908 -0.000288080 0.000273283 23 1 0.000004601 0.000007031 -0.000003321 24 1 0.000021775 0.000001103 -0.000009724 25 1 0.000012943 0.000001360 -0.000001819 26 1 -0.000012619 0.000000639 0.000011123 27 1 -0.000025249 0.000000429 0.000014460 28 1 -0.000012976 -0.000000123 0.000005305 29 1 0.000006527 0.000020322 0.000006221 30 1 0.000007655 0.000029129 0.000013010 31 1 0.000007386 0.000022161 0.000005882 32 1 0.000005843 0.000005244 -0.000009706 33 1 0.000005026 -0.000003834 -0.000017503 34 1 -0.000013400 0.000005644 -0.000005963 35 1 -0.000019184 0.000013699 -0.000009661 36 1 -0.000002658 0.000013204 -0.000012089 37 1 -0.000011779 -0.000031193 0.000027171 38 1 -0.000035065 -0.000022146 0.000021350 39 1 -0.000031670 -0.000028379 0.000033934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344507 RMS 0.000100755 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000103 Magnitude of corrector gradient = 0.0010886014 Magnitude of analytic gradient = 0.0010898275 Magnitude of difference = 0.0000051253 Angle between gradients (degrees)= 0.2618 Pt 95 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.872329 -1.396566 -0.619052 2 16 0 1.193022 -0.023469 -1.557781 3 7 0 -0.473282 -0.010925 -1.256153 4 6 0 -0.987460 -0.768399 -0.361707 5 6 0 -2.417349 -0.770752 -0.083268 6 13 0 1.215396 2.501374 0.442972 7 8 0 1.742379 1.222111 -0.864122 8 6 0 1.797474 -2.650615 -1.218403 9 6 0 2.318230 -3.748119 -0.548629 10 6 0 2.915679 -3.578851 0.696344 11 6 0 2.991257 -2.318306 1.276548 12 6 0 2.466232 -1.211693 0.620964 13 6 0 -2.898764 -1.632786 0.903783 14 6 0 -4.257265 -1.685991 1.177882 15 6 0 -5.133904 -0.872409 0.470894 16 6 0 -4.656257 0.001139 -0.504320 17 6 0 -3.302343 0.054501 -0.784333 18 6 0 2.895453 3.231957 1.096265 19 8 0 0.055195 3.538693 -0.287458 20 6 0 -0.172070 0.573434 2.381199 21 7 0 0.358796 1.327382 1.659791 22 6 0 -1.270637 3.328321 -0.660051 23 1 0 -0.384168 -1.463270 0.229092 24 1 0 1.339608 -2.768982 -2.195322 25 1 0 2.266219 -4.730625 -1.001849 26 1 0 3.329850 -4.435990 1.214244 27 1 0 3.457841 -2.190884 2.245615 28 1 0 2.514842 -0.227357 1.066698 29 1 0 -2.203186 -2.246724 1.465427 30 1 0 -4.630229 -2.354576 1.944241 31 1 0 -6.196367 -0.912787 0.682960 32 1 0 -5.345034 0.639346 -1.044828 33 1 0 -2.911500 0.728203 -1.537234 34 1 0 2.732925 3.950450 1.906279 35 1 0 3.440723 3.756121 0.304822 36 1 0 3.559546 2.451929 1.485141 37 1 0 -1.813830 2.693930 0.057621 38 1 0 -1.342006 2.843722 -1.645469 39 1 0 -1.797856 4.287582 -0.722294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796682 0.000000 3 N 2.797819 1.693431 0.000000 4 C 2.939254 2.596154 1.279914 0.000000 5 C 4.368071 3.970819 2.394242 1.456749 0.000000 6 Al 4.093091 3.221544 3.471355 4.023866 4.917375 7 O 2.633328 1.527883 2.565779 3.415636 4.678095 8 C 1.391928 2.717065 3.482201 3.468792 4.752594 9 C 2.394492 4.019640 4.718024 4.454353 5.613109 10 C 2.753400 4.548557 5.294090 4.924693 6.077368 11 C 2.386400 4.066122 4.872536 4.573431 5.787663 12 C 1.387278 2.789242 3.688653 3.618030 4.953760 13 C 5.013796 5.039039 3.630250 2.449839 1.396113 14 C 6.394112 6.320875 4.800927 3.728798 2.411110 15 C 7.109853 6.698225 5.044426 4.230489 2.774364 16 C 6.677513 5.943438 4.250021 3.751346 2.405371 17 C 5.376816 4.562085 2.868882 2.492883 1.398481 18 C 5.041064 4.532111 5.234361 5.762425 6.755653 19 O 5.269603 3.949350 3.717183 4.432120 4.972573 20 C 4.130615 4.211334 3.696287 3.160524 3.594679 21 N 3.860544 3.587966 3.314536 3.207983 3.891966 22 C 5.674899 4.255588 3.484491 4.117319 4.295349 23 H 2.411550 2.784506 2.079230 1.093549 2.170479 24 H 2.156836 2.822373 3.431543 3.574873 4.750623 25 H 3.378999 4.859849 5.463067 5.166763 6.201628 26 H 3.837113 5.632096 6.336235 5.879966 6.938862 27 H 3.369141 4.928785 5.698099 5.346241 6.477525 28 H 2.149797 2.945618 3.790958 3.820888 5.093546 29 H 4.655926 5.061313 3.924074 2.646101 2.150073 30 H 7.054893 7.183904 5.745905 4.593813 3.393542 31 H 8.187376 7.772701 6.109600 5.314592 3.858530 32 H 7.511095 6.591557 4.919500 4.629995 3.388851 33 H 5.314388 4.172833 2.563245 2.706218 2.145943 34 H 5.975659 5.492089 5.997769 6.422816 7.264528 35 H 5.464759 4.775641 5.652143 6.365874 7.413515 36 H 4.699494 4.581202 5.462971 5.869977 6.969136 37 H 5.547776 4.362905 3.292311 3.584194 3.519674 38 H 5.418997 3.828164 3.009196 3.849827 4.081821 39 H 6.766864 5.313054 4.529532 5.133197 5.136036 6 7 8 9 10 6 Al 0.000000 7 O 1.903344 0.000000 8 C 5.444444 3.889288 0.000000 9 C 6.423058 5.013415 1.387191 0.000000 10 C 6.318567 5.182752 2.403800 1.391242 0.000000 11 C 5.203637 4.321656 2.785736 2.414249 1.389720 12 C 3.922134 2.941572 2.429199 2.797019 2.410627 13 C 5.850635 5.728536 5.253027 5.813876 6.134976 14 C 6.929945 6.972988 6.582746 7.104249 7.434105 15 C 7.190048 7.311125 7.352532 8.052542 8.495377 16 C 6.451732 6.524015 7.013726 7.918483 8.461213 17 C 5.282370 5.178697 5.789146 6.790164 7.352377 18 C 1.945028 3.035157 6.416222 7.194465 6.822569 19 O 1.719194 2.923300 6.496902 7.634604 7.733671 20 C 3.065735 3.823350 5.218307 5.784575 5.441911 21 N 1.895433 2.880194 5.116469 5.871730 5.615781 22 C 2.842686 3.681852 6.743348 7.935262 8.189876 23 H 4.280508 3.595634 2.874820 3.623305 3.947530 24 H 5.895140 4.226481 1.085368 2.151281 3.391404 25 H 7.449399 5.977327 2.143142 1.083250 2.152264 26 H 7.293338 6.233279 3.384303 2.145754 1.083718 27 H 5.504122 4.925628 3.868797 3.395805 2.149566 28 H 3.086027 2.534900 3.407122 3.878621 3.395635 29 H 5.939406 5.746921 4.834393 5.172409 5.344982 30 H 7.746314 7.828775 7.169750 7.512486 7.745761 31 H 8.163842 8.365102 8.398614 9.058382 9.494074 32 H 6.979968 7.113628 7.865710 8.844302 9.437385 33 H 4.908831 4.728173 5.804525 6.954487 7.582585 34 H 2.558121 4.012497 7.362932 8.091138 7.628087 35 H 2.558429 3.266804 6.787250 7.635575 7.364155 36 H 2.565853 3.214589 6.037384 6.642115 6.116132 37 H 3.059704 3.957586 6.575251 7.677334 7.881878 38 H 3.319502 3.571213 6.342434 7.619237 8.053658 39 H 3.691622 4.685135 7.830140 9.030217 9.279585 11 12 13 14 15 11 C 0.000000 12 C 1.389256 0.000000 13 C 5.941484 5.388923 0.000000 14 C 7.276718 6.763175 1.386899 0.000000 15 C 8.292040 7.609185 2.400295 1.389331 0.000000 16 C 8.187538 7.312119 2.782310 2.415658 1.393655 17 C 7.034689 6.070797 2.420651 2.791321 2.406111 18 C 5.554017 4.489562 7.568072 8.680683 9.039219 19 O 6.735801 5.404118 6.073642 6.931223 6.852712 20 C 4.425952 3.639470 3.805920 4.820975 5.509948 21 N 4.513066 3.459385 4.466076 5.533595 6.035089 22 C 7.334749 6.018049 5.450592 6.118927 5.818075 23 H 3.636171 2.888189 2.609049 3.993832 4.792450 24 H 3.871038 3.409678 5.372074 6.623923 7.253416 25 H 3.396477 3.880260 6.317047 7.521759 8.474468 26 H 2.145486 3.390267 6.837394 8.070200 9.213403 27 H 1.083065 2.140466 6.520614 7.804988 8.871645 28 H 2.154780 1.081645 5.595435 6.928305 7.698985 29 H 5.198369 4.856735 1.084523 2.148568 3.386287 30 H 7.650763 7.308694 2.145112 1.083242 2.149711 31 H 9.313445 8.667976 3.382506 2.145438 1.084172 32 H 9.144957 8.198603 3.865735 3.395714 2.151138 33 H 7.213954 6.110730 3.396027 3.874438 3.396118 34 H 6.305601 5.326432 7.993337 9.009039 9.338485 35 H 6.168058 5.072352 8.341952 9.467726 9.745517 36 H 4.808493 3.919727 7.663722 8.849821 9.362478 37 H 7.049621 5.821527 4.540214 5.138975 4.890036 38 H 7.345875 6.007145 5.381571 6.081805 5.715515 39 H 8.400519 7.087229 6.237538 6.733716 6.259266 16 17 18 19 20 16 C 0.000000 17 C 1.383595 0.000000 18 C 8.368296 7.214260 0.000000 19 O 5.895684 4.864108 3.174246 0.000000 20 C 5.362992 4.482019 4.257757 3.995765 0.000000 21 N 5.620770 4.582347 3.221738 2.962068 1.170763 22 C 4.749401 3.855019 4.522194 1.393167 4.247994 23 H 4.575274 3.441861 5.792500 5.047722 2.970642 24 H 6.817877 5.613435 7.019008 6.713898 5.865276 25 H 8.399869 7.345313 8.258374 8.589564 6.747096 26 H 9.296208 8.254987 7.681148 8.750659 6.222504 27 H 8.843398 7.740958 5.571759 7.128991 4.564657 28 H 7.344723 6.111088 3.480316 4.697524 3.096558 29 H 3.866568 3.400765 7.493220 6.453211 3.594074 30 H 3.397870 3.874538 9.410861 7.852662 5.351575 31 H 2.148682 3.385848 10.000545 7.735593 6.433119 32 H 1.083453 2.140675 8.900087 6.175945 6.204964 33 H 2.153998 1.083279 6.850168 4.273415 4.783571 34 H 8.718260 7.670872 1.094884 3.486010 4.479819 35 H 8.961902 7.768989 1.094737 3.443817 5.243387 36 H 8.801349 7.614703 1.095760 4.074757 4.272776 37 H 3.955539 3.145019 4.852381 2.079894 3.548365 38 H 4.512955 3.516281 5.062004 2.068659 4.768335 39 H 5.156700 4.492917 5.142825 2.045413 5.105854 21 22 23 24 25 21 N 0.000000 22 C 3.469939 0.000000 23 H 3.222829 4.953357 0.000000 24 H 5.709998 6.807902 3.248703 0.000000 25 H 6.886365 8.807541 4.383534 2.476092 0.000000 26 H 6.499394 9.217482 4.858139 4.285454 2.475720 27 H 4.724983 7.827070 4.399639 4.954092 4.291418 28 H 2.723510 5.473057 3.260877 4.299047 4.961866 29 H 4.401791 6.038909 2.334770 5.121057 5.677394 30 H 6.207100 7.096795 4.665318 7.276445 7.866768 31 H 6.995907 6.637280 5.855825 8.277734 9.435561 32 H 6.349964 4.896872 5.536611 7.591098 9.315020 33 H 4.612464 3.197263 3.782839 5.543943 7.542826 34 H 3.546510 4.795999 6.468198 7.994700 9.167120 35 H 4.151263 4.828137 6.471288 7.296738 8.666701 36 H 3.397044 5.357293 5.697308 6.762533 7.710181 37 H 3.025675 1.101165 4.399505 6.698010 8.537757 38 H 4.014568 1.100444 4.793914 6.244665 8.414528 39 H 4.369011 1.096365 5.997995 7.861843 9.895600 26 27 28 29 30 26 H 0.000000 27 H 2.473986 0.000000 28 H 4.289358 2.476799 0.000000 29 H 5.955709 5.714809 5.147486 0.000000 30 H 8.260026 8.095338 7.506475 2.476172 0.000000 31 H 10.170743 9.863019 8.746555 4.282187 2.474343 32 H 10.301265 9.814675 8.184581 4.949948 4.290577 33 H 8.555348 7.962382 6.094156 4.285776 4.957643 34 H 8.436089 6.193274 4.266911 7.935018 9.693855 35 H 8.243180 6.255705 4.160025 8.320749 10.255173 36 H 6.897070 4.705781 2.906042 7.435510 9.507138 37 H 8.867411 7.512606 5.318793 5.152045 6.081023 38 H 9.110346 7.970341 5.626958 6.027599 7.121849 39 H 10.302633 8.854454 6.494962 6.902721 7.697467 31 32 33 34 35 31 H 0.000000 32 H 2.473688 0.000000 33 H 4.290974 2.484441 0.000000 34 H 10.241085 9.215524 7.355283 0.000000 35 H 10.715185 9.419415 7.274077 1.761648 0.000000 36 H 10.350973 9.432802 7.347137 1.762448 1.763006 37 H 5.710173 4.231561 2.759080 5.066494 5.366534 38 H 6.564888 4.609152 2.636370 5.517683 5.245055 39 H 6.954528 5.098640 3.817526 5.248908 5.364712 36 37 38 39 36 H 0.000000 37 H 5.565030 0.000000 38 H 5.829188 1.773576 0.000000 39 H 6.078170 1.774330 1.773353 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2817271 0.2150198 0.1488307 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2045.0900792127 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2045.0588786909 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46743030 A.U. after 5 cycles Convg = 0.2802D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12294394D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048896 0.000008876 -0.000031231 2 16 0.000214451 -0.000013239 -0.000197054 3 7 0.000076933 -0.000015400 -0.000155164 4 6 0.000059638 0.000046103 -0.000085494 5 6 0.000064199 0.000086975 -0.000068352 6 13 -0.000196446 -0.000163651 -0.000027020 7 8 0.000027942 0.000013959 -0.000066358 8 6 0.000144043 0.000013888 -0.000053472 9 6 0.000078902 0.000015078 0.000000953 10 6 -0.000089735 0.000008346 0.000082899 11 6 -0.000177635 0.000003817 0.000103229 12 6 -0.000098202 0.000003816 0.000040784 13 6 0.000074232 0.000195043 0.000032529 14 6 0.000081666 0.000256276 0.000079805 15 6 0.000079965 0.000211349 0.000030342 16 6 0.000069840 0.000101597 -0.000074861 17 6 0.000061589 0.000035058 -0.000126742 18 6 -0.000131495 0.000096806 -0.000091746 19 8 -0.000343989 -0.000269710 0.000105216 20 6 0.000234301 -0.000188865 0.000113321 21 7 0.000113637 -0.000192354 0.000046150 22 6 -0.000299345 -0.000290390 0.000273301 23 1 0.000004599 0.000006848 -0.000003341 24 1 0.000022046 0.000001271 -0.000008900 25 1 0.000012990 0.000001781 -0.000001396 26 1 -0.000012648 0.000000613 0.000010931 27 1 -0.000025543 0.000000206 0.000013488 28 1 -0.000012915 -0.000000479 0.000004847 29 1 0.000006490 0.000020034 0.000006423 30 1 0.000007336 0.000028464 0.000013412 31 1 0.000007155 0.000022029 0.000006033 32 1 0.000005721 0.000005625 -0.000009991 33 1 0.000003972 -0.000005562 -0.000018421 34 1 -0.000013365 0.000005675 -0.000006012 35 1 -0.000019086 0.000013804 -0.000009674 36 1 -0.000002510 0.000013005 -0.000011989 37 1 -0.000011516 -0.000030903 0.000027368 38 1 -0.000032761 -0.000018751 0.000022353 39 1 -0.000033350 -0.000027038 0.000033833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343989 RMS 0.000100832 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000062 Magnitude of corrector gradient = 0.0010909075 Magnitude of analytic gradient = 0.0010906595 Magnitude of difference = 0.0000035557 Angle between gradients (degrees)= 0.1863 Pt 95 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17228 NET REACTION COORDINATE UP TO THIS POINT = 9.30466 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.873513 -1.396351 -0.619813 2 16 0 1.194976 -0.023589 -1.559579 3 7 0 -0.471680 -0.011243 -1.259386 4 6 0 -0.986014 -0.767282 -0.363793 5 6 0 -2.415799 -0.768647 -0.084928 6 13 0 1.213270 2.499609 0.442683 7 8 0 1.742886 1.222368 -0.865331 8 6 0 1.800976 -2.650280 -1.219694 9 6 0 2.320147 -3.747749 -0.548608 10 6 0 2.913499 -3.578649 0.698357 11 6 0 2.986935 -2.318211 1.279049 12 6 0 2.463845 -1.211603 0.621960 13 6 0 -2.896953 -1.628029 0.904577 14 6 0 -4.255281 -1.679748 1.179836 15 6 0 -5.131956 -0.867270 0.471624 16 6 0 -4.654566 0.003579 -0.506144 17 6 0 -3.300859 0.055329 -0.787422 18 6 0 2.892262 3.234307 1.094036 19 8 0 0.048924 3.533785 -0.285525 20 6 0 -0.166385 0.568830 2.383972 21 7 0 0.361172 1.323382 1.660738 22 6 0 -1.277893 3.321310 -0.653403 23 1 0 -0.382830 -1.461279 0.228138 24 1 0 1.345964 -2.768623 -2.197956 25 1 0 2.269982 -4.730142 -1.002283 26 1 0 3.326191 -4.435813 1.217403 27 1 0 3.450469 -2.190809 2.249589 28 1 0 2.511081 -0.227452 1.068133 29 1 0 -2.201289 -2.240899 1.467280 30 1 0 -4.628070 -2.346265 1.948091 31 1 0 -6.194270 -0.906409 0.684687 32 1 0 -5.343367 0.640885 -1.047688 33 1 0 -2.910260 0.726718 -1.542485 34 1 0 2.729069 3.952076 1.904554 35 1 0 3.435181 3.760097 0.302041 36 1 0 3.558796 2.455721 1.481649 37 1 0 -1.817182 2.684924 0.065461 38 1 0 -1.351741 2.837952 -1.639218 39 1 0 -1.807256 4.279617 -0.712444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796677 0.000000 3 N 2.797769 1.693520 0.000000 4 C 2.939076 2.596093 1.279930 0.000000 5 C 4.367873 3.970819 2.394287 1.456727 0.000000 6 Al 4.091860 3.221167 3.469939 4.019929 4.912231 7 O 2.633445 1.527938 2.565420 3.414256 4.676305 8 C 1.391926 2.717032 3.482967 3.470671 4.754937 9 C 2.394499 4.019632 4.718154 4.455113 5.614199 10 C 2.753465 4.548632 5.293258 4.923225 6.075447 11 C 2.386464 4.066229 4.871117 4.570408 5.783694 12 C 1.387308 2.789358 3.687497 3.615336 4.950436 13 C 5.013461 5.038867 3.630245 2.449762 1.396126 14 C 6.393838 6.320803 4.800973 3.728738 2.411104 15 C 7.109695 6.698332 5.044536 4.230456 2.774344 16 C 6.677465 5.943703 4.250191 3.751369 2.405376 17 C 5.376764 4.562344 2.869047 2.492922 1.398487 18 C 5.041638 4.531704 5.233383 5.760122 6.751971 19 O 5.267553 3.948615 3.713039 4.424523 4.962461 20 C 4.128661 4.213771 3.701858 3.163416 3.597802 21 N 3.858113 3.588872 3.316925 3.206947 3.890438 22 C 5.673518 4.257298 3.481825 4.109215 4.283193 23 H 2.411291 2.784306 2.079237 1.093547 2.170417 24 H 2.156844 2.822328 3.433349 3.578776 4.755592 25 H 3.379000 4.859821 5.463590 5.168504 6.204154 26 H 3.837182 5.632178 6.335229 5.878214 6.936470 27 H 3.369188 4.928880 5.696198 5.342151 6.471910 28 H 2.149879 2.945940 3.789585 3.817263 5.088869 29 H 4.655452 5.060925 3.923980 2.645991 2.150091 30 H 7.054577 7.183762 5.745939 4.593753 3.393551 31 H 8.187240 7.772841 6.109728 5.314565 3.858514 32 H 7.511109 6.591926 4.919697 4.630030 3.388856 33 H 5.314436 4.173274 2.563474 2.706303 2.145945 34 H 5.975790 5.491773 5.996933 6.420247 7.260367 35 H 5.466038 4.774979 5.650188 6.362976 7.408997 36 H 4.700508 4.580796 5.462960 5.869302 6.967532 37 H 5.545055 4.364618 3.291643 3.576706 3.508292 38 H 5.419481 3.831518 3.006110 3.841638 4.068857 39 H 6.765593 5.314943 4.527073 5.125153 5.123385 6 7 8 9 10 6 Al 0.000000 7 O 1.903349 0.000000 8 C 5.443368 3.889261 0.000000 9 C 6.421629 5.013542 1.387203 0.000000 10 C 6.316753 5.183167 2.403851 1.391252 0.000000 11 C 5.201614 4.322236 2.785765 2.414232 1.389712 12 C 3.920354 2.942114 2.429172 2.796947 2.410587 13 C 5.843345 5.725858 5.256240 5.815762 6.132601 14 C 6.922100 6.970150 6.586191 7.106363 7.431625 15 C 7.183217 7.308727 7.355625 8.054308 8.493075 16 C 6.446855 6.522412 7.016134 7.919652 8.459243 17 C 5.278733 5.177587 5.791018 6.790886 7.350617 18 C 1.945008 3.034482 6.416590 7.195464 6.824469 19 O 1.719160 2.923753 6.495000 7.632064 7.730494 20 C 3.065936 3.824971 5.217240 5.780633 5.434019 21 N 1.895584 2.881035 5.114677 5.868148 5.609854 22 C 2.842972 3.684505 6.742403 7.932746 8.185625 23 H 4.275769 3.593926 2.877316 3.624550 3.945902 24 H 5.894476 4.226280 1.085374 2.151295 3.391451 25 H 7.448079 5.977371 2.143143 1.083252 2.152261 26 H 7.291413 6.233751 3.384354 2.145775 1.083722 27 H 5.501817 4.926291 3.868834 3.395821 2.149595 28 H 3.084212 2.535820 3.407125 3.878504 3.395467 29 H 5.931394 5.743850 4.837928 5.174725 5.342459 30 H 7.737571 7.825571 7.173556 7.515010 7.743117 31 H 8.156665 8.362577 8.401887 9.060327 9.491707 32 H 6.976070 7.112409 7.867845 8.845260 9.435516 33 H 4.907905 4.728210 5.805519 6.954552 7.581142 34 H 2.558197 4.011997 7.362974 8.091509 7.628941 35 H 2.558417 3.265990 6.788169 7.637713 7.367931 36 H 2.565711 3.213566 6.038082 6.643736 6.119115 37 H 3.059457 3.959738 6.573210 7.672930 7.874785 38 H 3.320854 3.575714 6.343211 7.618638 8.051664 39 H 3.691385 4.687606 7.829439 9.027785 9.275140 11 12 13 14 15 11 C 0.000000 12 C 1.389234 0.000000 13 C 5.936052 5.384369 0.000000 14 C 7.270981 6.758478 1.386902 0.000000 15 C 8.286951 7.605087 2.400301 1.389332 0.000000 16 C 8.183530 7.308971 2.782352 2.415687 1.393668 17 C 7.031383 6.068218 2.420681 2.791329 2.406097 18 C 5.556406 4.491382 7.562620 8.674253 9.033183 19 O 6.732434 5.401304 6.061259 6.917686 6.839888 20 C 4.415800 3.632181 3.804051 4.819244 5.511475 21 N 4.505721 3.453468 4.460716 5.528263 6.032197 22 C 7.329893 6.014520 5.435496 6.102145 5.802041 23 H 3.632363 2.884613 2.608867 3.993661 4.792320 24 H 3.871075 3.409676 5.378570 6.630918 7.259838 25 H 3.396456 3.880189 6.321110 7.526327 8.478376 26 H 2.145491 3.390239 6.834400 8.066971 9.210371 27 H 1.083072 2.140432 6.512722 7.796418 8.864025 28 H 2.154576 1.081599 5.588846 6.921365 7.692932 29 H 5.192213 4.851545 1.084524 2.148580 3.386295 30 H 7.644391 7.303515 2.145122 1.083251 2.149717 31 H 9.308114 8.663719 3.382513 2.145438 1.084177 32 H 9.141329 8.195852 3.865780 3.395752 2.151171 33 H 7.211765 6.109248 3.396046 3.874427 3.396081 34 H 6.306683 5.327192 7.986842 9.001322 9.331404 35 H 6.172625 5.075790 8.336118 9.460742 9.738435 36 H 4.812328 3.922659 7.660726 8.846072 9.359038 37 H 7.041569 5.815479 4.524554 5.122160 4.875529 38 H 7.343461 6.005874 5.366895 6.065247 5.698627 39 H 8.395335 7.083532 6.221132 6.714729 6.240680 16 17 18 19 20 16 C 0.000000 17 C 1.383589 0.000000 18 C 8.363779 7.211139 0.000000 19 O 5.885053 4.855162 3.174500 0.000000 20 C 5.368058 4.488468 4.257232 3.995439 0.000000 21 N 5.620933 4.583875 3.221677 2.961642 1.170783 22 C 4.736131 3.844083 4.522312 1.393170 4.247027 23 H 4.575228 3.441853 5.790038 5.039933 2.969143 24 H 6.823027 5.617586 7.018790 6.712678 5.866844 25 H 8.402597 7.347187 8.259191 8.587161 6.744013 26 H 9.293616 8.252724 7.683375 8.747214 6.213326 27 H 8.837477 7.736214 5.574835 7.125187 4.551406 28 H 7.340178 6.107511 3.482779 4.694839 3.087770 29 H 3.866607 3.400794 7.487420 6.440711 3.588277 30 H 3.397902 3.874555 9.403595 7.838259 5.347374 31 H 2.148685 3.385835 9.993907 7.722313 6.434229 32 H 1.083455 2.140667 8.895977 6.166568 6.211492 33 H 2.153959 1.083259 6.848978 4.268060 4.792791 34 H 8.713217 7.667554 1.094880 3.486344 4.478822 35 H 8.955925 7.764435 1.094747 3.444298 5.243081 36 H 8.799071 7.613503 1.095769 4.074842 4.272180 37 H 3.945516 3.137431 4.851664 2.079929 3.546615 38 H 4.497353 3.502514 5.063530 2.068460 4.768652 39 H 5.141424 4.481192 5.142131 2.045465 5.103939 21 22 23 24 25 21 N 0.000000 22 C 3.468933 0.000000 23 H 3.218730 4.944836 0.000000 24 H 5.709977 6.808638 3.253277 0.000000 25 H 6.883342 8.805397 4.385979 2.476086 0.000000 26 H 6.492781 9.212516 4.856267 4.285499 2.475725 27 H 4.715935 7.821012 4.394617 4.954137 4.291438 28 H 2.716317 5.469343 3.256170 4.299114 4.961751 29 H 4.394057 6.023962 2.334539 5.127909 5.682195 30 H 6.200114 7.079044 4.665136 7.284035 7.872146 31 H 6.992744 6.620790 5.855694 8.284480 9.439829 32 H 6.351625 4.885511 5.536583 7.595723 9.317353 33 H 4.617241 3.191707 3.782901 5.546395 7.543477 34 H 3.546324 4.795493 6.465191 7.994458 9.167408 35 H 4.151285 4.828920 6.468805 7.296506 8.668513 36 H 3.396920 5.357355 5.696543 6.762388 7.711523 37 H 3.023893 1.101174 4.390311 6.698487 8.533943 38 H 4.014686 1.100418 4.786355 6.246878 8.414192 39 H 4.367310 1.096387 5.989288 7.863029 9.893616 26 27 28 29 30 26 H 0.000000 27 H 2.474044 0.000000 28 H 4.289171 2.476502 0.000000 29 H 5.952572 5.705864 5.140011 0.000000 30 H 8.256535 8.085658 7.498744 2.476196 0.000000 31 H 10.167579 9.854928 8.740203 4.282198 2.474340 32 H 10.298773 9.809286 8.180651 4.949990 4.290619 33 H 8.553480 7.959313 6.092348 4.285799 4.957642 34 H 8.437144 6.194715 4.267970 7.927962 9.684962 35 H 8.247588 6.261506 4.164301 8.315018 10.247592 36 H 6.900519 4.710807 2.910003 7.432162 9.502706 37 H 8.859240 7.502755 5.312357 5.135793 6.062859 38 H 9.107743 7.966962 5.625642 6.013883 7.104873 39 H 10.297344 8.847809 6.490929 6.886479 7.677093 31 32 33 34 35 31 H 0.000000 32 H 2.473718 0.000000 33 H 4.290935 2.484392 0.000000 34 H 10.233227 9.211077 7.354389 0.000000 35 H 10.707429 9.413509 7.271058 1.761674 0.000000 36 H 10.347047 9.430784 7.347348 1.762490 1.762996 37 H 5.695614 4.225066 2.759507 5.065208 5.366496 38 H 6.547585 4.594572 2.625957 5.518387 5.247233 39 H 6.934893 5.084962 3.811650 5.247304 5.364906 36 37 38 39 36 H 0.000000 37 H 5.564105 0.000000 38 H 5.830891 1.773692 0.000000 39 H 6.077430 1.774339 1.773358 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2819996 0.2150630 0.1489910 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2045.4809374004 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2045.4497025011 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46748284 A.U. after 8 cycles Convg = 0.9979D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12270969D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052191 0.000005687 -0.000023643 2 16 0.000210856 -0.000011696 -0.000175345 3 7 0.000076679 -0.000019753 -0.000141768 4 6 0.000059285 0.000042850 -0.000080280 5 6 0.000058569 0.000076276 -0.000062326 6 13 -0.000194704 -0.000145751 -0.000026902 7 8 0.000030965 0.000012920 -0.000052693 8 6 0.000129146 0.000010024 -0.000047694 9 6 0.000069227 0.000011694 0.000006296 10 6 -0.000085170 0.000000592 0.000066148 11 6 -0.000156320 -0.000001802 0.000088159 12 6 -0.000079690 -0.000003817 0.000029422 13 6 0.000071476 0.000198029 0.000034071 14 6 0.000077909 0.000258049 0.000084562 15 6 0.000079238 0.000213627 0.000024548 16 6 0.000066450 0.000086011 -0.000076411 17 6 0.000056950 0.000021419 -0.000132422 18 6 -0.000129168 0.000101389 -0.000088436 19 8 -0.000339825 -0.000263811 0.000098679 20 6 0.000223702 -0.000167262 0.000082451 21 7 0.000096571 -0.000193918 0.000052645 22 6 -0.000285838 -0.000272950 0.000277625 23 1 0.000003694 0.000007813 -0.000003374 24 1 0.000022005 0.000001266 -0.000003752 25 1 0.000011578 0.000002150 0.000000014 26 1 -0.000013207 0.000001183 0.000007557 27 1 -0.000025383 -0.000000790 0.000006345 28 1 -0.000014036 0.000001628 0.000004138 29 1 0.000006083 0.000021398 0.000005889 30 1 0.000009425 0.000033355 0.000009568 31 1 0.000008823 0.000022851 0.000004639 32 1 0.000005846 0.000002757 -0.000009208 33 1 0.000000655 -0.000009200 -0.000013315 34 1 -0.000013334 0.000005929 -0.000006003 35 1 -0.000021902 0.000010827 -0.000005745 36 1 -0.000006380 0.000018015 -0.000012868 37 1 -0.000003376 -0.000026664 0.000016812 38 1 -0.000034373 -0.000016864 0.000022864 39 1 -0.000024618 -0.000033462 0.000039755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339825 RMS 0.000096757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.873535 -1.396373 -0.619805 2 16 0 1.194995 -0.023586 -1.559534 3 7 0 -0.471660 -0.011260 -1.259348 4 6 0 -0.986006 -0.767302 -0.363767 5 6 0 -2.415800 -0.768676 -0.084938 6 13 0 1.213260 2.499638 0.442686 7 8 0 1.742917 1.222354 -0.865262 8 6 0 1.800898 -2.650304 -1.219665 9 6 0 2.320068 -3.747789 -0.548612 10 6 0 2.913529 -3.578702 0.698287 11 6 0 2.987065 -2.318262 1.278956 12 6 0 2.463963 -1.211638 0.621911 13 6 0 -2.896959 -1.627967 0.904633 14 6 0 -4.255284 -1.679638 1.179900 15 6 0 -5.131955 -0.867213 0.471627 16 6 0 -4.654565 0.003526 -0.506221 17 6 0 -3.300861 0.055233 -0.787506 18 6 0 2.892204 3.234404 1.094049 19 8 0 0.048921 3.533774 -0.285548 20 6 0 -0.166485 0.568833 2.383848 21 7 0 0.361142 1.323412 1.660713 22 6 0 -1.277911 3.321326 -0.653318 23 1 0 -0.382829 -1.461283 0.228185 24 1 0 1.345815 -2.768637 -2.197885 25 1 0 2.269822 -4.730185 -1.002265 26 1 0 3.326221 -4.435879 1.217305 27 1 0 3.450670 -2.190874 2.249453 28 1 0 2.511216 -0.227481 1.068078 29 1 0 -2.201298 -2.240786 1.467390 30 1 0 -4.628073 -2.346072 1.948218 31 1 0 -6.194266 -0.906309 0.684703 32 1 0 -5.343361 0.640789 -1.047818 33 1 0 -2.910271 0.726565 -1.542612 34 1 0 2.728970 3.952207 1.904526 35 1 0 3.435114 3.760167 0.302042 36 1 0 3.558752 2.455867 1.481714 37 1 0 -1.817043 2.684634 0.065367 38 1 0 -1.351856 2.838315 -1.639293 39 1 0 -1.807352 4.279604 -0.711919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796678 0.000000 3 N 2.797766 1.693518 0.000000 4 C 2.939092 2.596100 1.279928 0.000000 5 C 4.367892 3.970822 2.394284 1.456729 0.000000 6 Al 4.091914 3.221161 3.469941 4.019954 4.912265 7 O 2.633447 1.527939 2.565436 3.414271 4.676327 8 C 1.391923 2.717034 3.482908 3.470604 4.754858 9 C 2.394497 4.019632 4.718108 4.455065 5.614139 10 C 2.753455 4.548623 5.293249 4.923242 6.075479 11 C 2.386445 4.066212 4.871143 4.570482 5.783803 12 C 1.387296 2.789345 3.687537 3.615422 4.950549 13 C 5.013497 5.038873 3.630238 2.449760 1.396117 14 C 6.393872 6.320803 4.800961 3.728733 2.411093 15 C 7.109721 6.698329 5.044530 4.230457 2.774342 16 C 6.677477 5.943698 4.250189 3.751372 2.405378 17 C 5.376770 4.562341 2.869047 2.492924 1.398485 18 C 5.041734 4.531724 5.233393 5.760155 6.752005 19 O 5.267570 3.948587 3.713026 4.424527 4.962476 20 C 4.128638 4.213650 3.701691 3.163267 3.597673 21 N 3.858151 3.588831 3.316877 3.206932 3.890442 22 C 5.673573 4.257338 3.481874 4.109249 4.283219 23 H 2.411323 2.784320 2.079233 1.093544 2.170420 24 H 2.156834 2.822329 3.433248 3.578648 4.755432 25 H 3.378997 4.859823 5.463522 5.168418 6.204039 26 H 3.837168 5.632165 6.335216 5.878226 6.936499 27 H 3.369158 4.928853 5.696234 5.342244 6.472055 28 H 2.149860 2.945905 3.789620 3.817348 5.088991 29 H 4.655500 5.060934 3.923970 2.645984 2.150080 30 H 7.054613 7.183757 5.745919 4.593739 3.393530 31 H 8.187265 7.772835 6.109719 5.314564 3.858509 32 H 7.511113 6.591915 4.919693 4.630031 3.388856 33 H 5.314437 4.173274 2.563483 2.706309 2.145941 34 H 5.975896 5.491787 5.996933 6.420277 7.260397 35 H 5.466099 4.774975 5.650176 6.362985 7.409006 36 H 4.700649 4.580855 5.463000 5.869365 6.967593 37 H 5.544768 4.364302 3.291318 3.576400 3.508056 38 H 5.419879 3.831878 3.006523 3.842042 4.069199 39 H 6.765659 5.315071 4.527170 5.125142 5.123324 6 7 8 9 10 6 Al 0.000000 7 O 1.903344 0.000000 8 C 5.443403 3.889273 0.000000 9 C 6.421685 5.013551 1.387200 0.000000 10 C 6.316840 5.183161 2.403833 1.391238 0.000000 11 C 5.201721 4.322214 2.785741 2.414215 1.389709 12 C 3.920452 2.942092 2.429160 2.796944 2.410589 13 C 5.843323 5.725845 5.256203 5.815749 6.132677 14 C 6.922053 6.970126 6.586156 7.106353 7.431708 15 C 7.183195 7.308723 7.355565 8.054270 8.493137 16 C 6.446889 6.522440 7.016040 7.919575 8.459270 17 C 5.278805 5.177635 5.790910 6.790795 7.350627 18 C 1.944995 3.034486 6.416698 7.195602 6.824624 19 O 1.719142 2.923757 6.494984 7.632069 7.730539 20 C 3.065912 3.824868 5.217159 5.780614 5.434120 21 N 1.895575 2.880983 5.114675 5.868185 5.609962 22 C 2.842944 3.684563 6.742417 7.932768 8.185683 23 H 4.275793 3.593929 2.877274 3.624525 3.945940 24 H 5.894482 4.226297 1.085366 2.151282 3.391423 25 H 7.448124 5.977384 2.143142 1.083249 2.152244 26 H 7.291504 6.233741 3.384333 2.145757 1.083718 27 H 5.501937 4.926256 3.868799 3.395793 2.149582 28 H 3.084312 2.535766 3.407110 3.878504 3.395480 29 H 5.931345 5.743817 4.837928 5.174754 5.342565 30 H 7.737487 7.825524 7.173542 7.515027 7.743221 31 H 8.156623 8.362563 8.401832 9.060296 9.491776 32 H 6.976117 7.112445 7.867735 8.845167 9.435530 33 H 4.908025 4.728294 5.805398 6.954447 7.581135 34 H 2.558184 4.011998 7.363086 8.091664 7.629133 35 H 2.558388 3.265980 6.788254 7.637824 7.368044 36 H 2.565702 3.213582 6.038252 6.643938 6.119322 37 H 3.059302 3.959501 6.572851 7.672596 7.874534 38 H 3.321018 3.576042 6.343570 7.619015 8.052075 39 H 3.691272 4.687718 7.829489 9.027808 9.275149 11 12 13 14 15 11 C 0.000000 12 C 1.389231 0.000000 13 C 5.936191 5.384491 0.000000 14 C 7.271126 6.758599 1.386899 0.000000 15 C 8.287087 7.605208 2.400302 1.389330 0.000000 16 C 8.183646 7.309086 2.782347 2.415672 1.393656 17 C 7.031483 6.068328 2.420668 2.791306 2.406082 18 C 5.556554 4.491502 7.562601 8.674202 9.033151 19 O 6.732510 5.401374 6.061213 6.917614 6.839845 20 C 4.415992 3.632321 3.803879 4.819065 5.511325 21 N 4.505886 3.453613 4.460663 5.528190 6.032154 22 C 7.329984 6.014615 5.435442 6.102056 5.801984 23 H 3.632453 2.884712 2.608872 3.993664 4.792326 24 H 3.871042 3.409656 5.378464 6.630811 7.259698 25 H 3.396437 3.880183 6.321048 7.526267 8.478279 26 H 2.145490 3.390238 6.834479 8.067061 9.210437 27 H 1.083062 2.140418 6.512895 7.796604 8.864209 28 H 2.154593 1.081602 5.588956 6.921473 7.693054 29 H 5.192362 4.851664 1.084522 2.148580 3.386296 30 H 7.644541 7.303629 2.145111 1.083243 2.149707 31 H 9.308254 8.663838 3.382513 2.145439 1.084174 32 H 9.141436 8.195961 3.865772 3.395736 2.151157 33 H 7.211851 6.109352 3.396027 3.874396 3.396052 34 H 6.306880 5.327347 7.986814 9.001254 9.331353 35 H 6.172715 5.075854 8.336081 9.460674 9.738382 36 H 4.812510 3.922807 7.660739 8.846053 9.359035 37 H 7.041394 5.815298 4.524280 5.121922 4.875378 38 H 7.343889 6.006299 5.367175 6.065447 5.698778 39 H 8.395348 7.083570 6.220922 6.714456 6.240473 16 17 18 19 20 16 C 0.000000 17 C 1.383585 0.000000 18 C 8.363801 7.211202 0.000000 19 O 5.885076 4.855228 3.174456 0.000000 20 C 5.367954 4.488383 4.257280 3.995365 0.000000 21 N 5.620945 4.583920 3.221688 2.961606 1.170770 22 C 4.736162 3.844177 4.522246 1.393152 4.246865 23 H 4.575232 3.441854 5.790080 5.039932 2.969016 24 H 6.822841 5.617384 7.018878 6.712626 5.866689 25 H 8.402453 7.347031 8.259333 8.587148 6.743957 26 H 9.293643 8.252731 7.683541 8.747264 6.213450 27 H 8.837645 7.736362 5.574987 7.125288 4.551688 28 H 7.340313 6.107648 3.482883 4.694916 3.087952 29 H 3.866600 3.400780 7.487380 6.440638 3.588080 30 H 3.397879 3.874524 9.403503 7.838147 5.347168 31 H 2.148670 3.385817 9.993849 7.722247 6.434072 32 H 1.083453 2.140664 8.896009 6.166613 6.211405 33 H 2.153939 1.083251 6.849085 4.268190 4.792737 34 H 8.713229 7.667614 1.094879 3.486284 4.478909 35 H 8.955922 7.764471 1.094739 3.444245 5.243095 36 H 8.799116 7.613586 1.095760 4.074802 4.272252 37 H 3.945451 3.137333 4.851540 2.079903 3.546309 38 H 4.497529 3.502814 5.063605 2.068445 4.768785 39 H 5.141379 4.481249 5.141964 2.045435 5.103532 21 22 23 24 25 21 N 0.000000 22 C 3.468847 0.000000 23 H 3.218719 4.944853 0.000000 24 H 5.709924 6.808618 3.253183 0.000000 25 H 6.883354 8.805397 4.385919 2.476079 0.000000 26 H 6.492899 9.212573 4.856298 4.285467 2.475699 27 H 4.716143 7.821120 4.394717 4.954094 4.291407 28 H 2.716488 5.469435 3.256253 4.299088 4.961748 29 H 4.393971 6.023881 2.334542 5.127853 5.682184 30 H 6.200002 7.078910 4.665132 7.283959 7.872121 31 H 6.992684 6.620706 5.855699 8.284346 9.439739 32 H 6.351651 4.885570 5.536585 7.595519 9.317188 33 H 4.617322 3.191901 3.782904 5.546177 7.543305 34 H 3.546352 4.795380 6.465236 7.994538 9.167562 35 H 4.151273 4.828861 6.468824 7.296581 8.668634 36 H 3.396941 5.357303 5.696618 6.762543 7.711734 37 H 3.023664 1.101158 4.390001 6.698070 8.533572 38 H 4.014889 1.100415 4.786756 6.247188 8.414544 39 H 4.367015 1.096375 5.989227 7.863095 9.893632 26 27 28 29 30 26 H 0.000000 27 H 2.474038 0.000000 28 H 4.289186 2.476517 0.000000 29 H 5.952683 5.706037 5.140101 0.000000 30 H 8.256653 8.085846 7.498834 2.476189 0.000000 31 H 10.167654 9.855118 8.740321 4.282198 2.474338 32 H 10.298786 9.809449 8.180788 4.949980 4.290594 33 H 8.553467 7.959446 6.092490 4.285782 4.957603 34 H 8.437355 6.194939 4.268120 7.927912 9.684848 35 H 8.247711 6.261593 4.164341 8.314964 10.247489 36 H 6.900735 4.710978 2.910117 7.432156 9.502649 37 H 8.858997 7.502641 5.312219 5.135474 6.062592 38 H 9.108153 7.967393 5.626037 6.014175 7.105047 39 H 10.297336 8.847803 6.490935 6.886224 7.676742 31 32 33 34 35 31 H 0.000000 32 H 2.473697 0.000000 33 H 4.290901 2.484372 0.000000 34 H 10.233146 9.211099 7.354493 0.000000 35 H 10.707352 9.413515 7.271135 1.761668 0.000000 36 H 10.347020 9.430836 7.347469 1.762482 1.762984 37 H 5.695484 4.225092 2.759489 5.065124 5.366371 38 H 6.547679 4.594679 2.626308 5.518383 5.247254 39 H 6.934642 5.084994 3.811899 5.247017 5.364828 36 37 38 39 36 H 0.000000 37 H 5.563951 0.000000 38 H 5.831040 1.773663 0.000000 39 H 6.077262 1.774316 1.773362 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2819992 0.2150635 0.1489896 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2045.4831580822 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2045.4519234788 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46748287 A.U. after 5 cycles Convg = 0.6550D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12282189D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048352 0.000006219 -0.000030097 2 16 0.000210574 -0.000011842 -0.000177214 3 7 0.000076118 -0.000016320 -0.000145155 4 6 0.000058041 0.000042255 -0.000079588 5 6 0.000060863 0.000079985 -0.000065983 6 13 -0.000190704 -0.000150200 -0.000024478 7 8 0.000031149 0.000011466 -0.000054080 8 6 0.000129707 0.000010269 -0.000048472 9 6 0.000066923 0.000010339 -0.000001301 10 6 -0.000082189 0.000002122 0.000073272 11 6 -0.000156622 -0.000001151 0.000089676 12 6 -0.000081554 0.000000001 0.000035460 13 6 0.000071238 0.000195378 0.000037501 14 6 0.000077835 0.000258080 0.000084664 15 6 0.000077283 0.000208674 0.000028534 16 6 0.000066795 0.000089937 -0.000080452 17 6 0.000058714 0.000023131 -0.000130933 18 6 -0.000131526 0.000102724 -0.000086209 19 8 -0.000331870 -0.000258623 0.000097825 20 6 0.000212582 -0.000184582 0.000100365 21 7 0.000106880 -0.000178525 0.000037921 22 6 -0.000289479 -0.000274671 0.000271772 23 1 0.000004288 0.000006962 -0.000002557 24 1 0.000019313 0.000000927 -0.000008847 25 1 0.000010888 0.000000788 -0.000001776 26 1 -0.000011681 -0.000000005 0.000009736 27 1 -0.000022171 -0.000000162 0.000012828 28 1 -0.000010934 -0.000000506 0.000004456 29 1 0.000006049 0.000020541 0.000006880 30 1 0.000007364 0.000029721 0.000013326 31 1 0.000007145 0.000021910 0.000005676 32 1 0.000005595 0.000003984 -0.000010501 33 1 0.000004571 -0.000005805 -0.000018104 34 1 -0.000013641 0.000006525 -0.000005795 35 1 -0.000018852 0.000013769 -0.000009197 36 1 -0.000002774 0.000013859 -0.000010975 37 1 -0.000009529 -0.000031744 0.000024656 38 1 -0.000034282 -0.000017567 0.000020308 39 1 -0.000030462 -0.000027862 0.000036857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331870 RMS 0.000096457 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000106 Magnitude of corrector gradient = 0.0010431122 Magnitude of analytic gradient = 0.0010433418 Magnitude of difference = 0.0000076603 Angle between gradients (degrees)= 0.4205 Pt 96 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.873546 -1.396391 -0.619800 2 16 0 1.195007 -0.023584 -1.559502 3 7 0 -0.471649 -0.011270 -1.259325 4 6 0 -0.986000 -0.767311 -0.363745 5 6 0 -2.415800 -0.768694 -0.084942 6 13 0 1.213257 2.499659 0.442690 7 8 0 1.742941 1.222341 -0.865210 8 6 0 1.800832 -2.650323 -1.219649 9 6 0 2.320008 -3.747821 -0.548622 10 6 0 2.913557 -3.578744 0.698237 11 6 0 2.987169 -2.318302 1.278893 12 6 0 2.464053 -1.211665 0.621878 13 6 0 -2.896964 -1.627918 0.904682 14 6 0 -4.255289 -1.679561 1.179955 15 6 0 -5.131956 -0.867180 0.471627 16 6 0 -4.654563 0.003483 -0.506287 17 6 0 -3.300858 0.055168 -0.787570 18 6 0 2.892171 3.234475 1.094065 19 8 0 0.048921 3.533775 -0.285572 20 6 0 -0.166563 0.568831 2.383768 21 7 0 0.361112 1.323435 1.660693 22 6 0 -1.277933 3.321336 -0.653260 23 1 0 -0.382825 -1.461275 0.228228 24 1 0 1.345684 -2.768646 -2.197840 25 1 0 2.269696 -4.730219 -1.002265 26 1 0 3.326258 -4.435929 1.217232 27 1 0 3.450842 -2.190924 2.249359 28 1 0 2.511358 -0.227505 1.068035 29 1 0 -2.201307 -2.240702 1.467483 30 1 0 -4.628081 -2.345939 1.948318 31 1 0 -6.194267 -0.906255 0.684708 32 1 0 -5.343357 0.640711 -1.047928 33 1 0 -2.910261 0.726456 -1.542712 34 1 0 2.728901 3.952301 1.904516 35 1 0 3.435082 3.760227 0.302052 36 1 0 3.558733 2.455970 1.481769 37 1 0 -1.816966 2.684464 0.065340 38 1 0 -1.351945 2.838521 -1.639327 39 1 0 -1.807429 4.279598 -0.711609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796679 0.000000 3 N 2.797766 1.693517 0.000000 4 C 2.939100 2.596104 1.279929 0.000000 5 C 4.367902 3.970824 2.394282 1.456730 0.000000 6 Al 4.091952 3.221158 3.469946 4.019970 4.912288 7 O 2.633447 1.527940 2.565450 3.414279 4.676341 8 C 1.391923 2.717035 3.482864 3.470553 4.754795 9 C 2.394497 4.019633 4.718078 4.455031 5.614096 10 C 2.753453 4.548621 5.293254 4.923261 6.075508 11 C 2.386443 4.066210 4.871178 4.570548 5.783892 12 C 1.387295 2.789343 3.687577 3.615491 4.950635 13 C 5.013523 5.038880 3.630238 2.449762 1.396117 14 C 6.393897 6.320807 4.800959 3.728734 2.411092 15 C 7.109736 6.698328 5.044526 4.230458 2.774342 16 C 6.677480 5.943691 4.250183 3.751373 2.405379 17 C 5.376767 4.562333 2.869040 2.492923 1.398486 18 C 5.041810 4.531747 5.233411 5.760183 6.752035 19 O 5.267590 3.948571 3.713022 4.424535 4.962493 20 C 4.128627 4.213573 3.701583 3.163160 3.597578 21 N 3.858181 3.588801 3.316841 3.206911 3.890435 22 C 5.673613 4.257369 3.481906 4.109267 4.283231 23 H 2.411342 2.784329 2.079235 1.093544 2.170422 24 H 2.156834 2.822330 3.433167 3.578546 4.755303 25 H 3.378997 4.859823 5.463473 5.168356 6.203953 26 H 3.837167 5.632164 6.335222 5.878249 6.936534 27 H 3.369157 4.928851 5.696287 5.342336 6.472186 28 H 2.149857 2.945898 3.789682 3.817446 5.089118 29 H 4.655538 5.060948 3.923973 2.645988 2.150079 30 H 7.054645 7.183765 5.745918 4.593741 3.393528 31 H 8.187281 7.772834 6.109715 5.314565 3.858509 32 H 7.511109 6.591904 4.919685 4.630031 3.388857 33 H 5.314420 4.173256 2.563470 2.706305 2.145940 34 H 5.975977 5.491803 5.996941 6.420298 7.260418 35 H 5.466161 4.774992 5.650189 6.363007 7.409029 36 H 4.700758 4.580908 5.463044 5.869417 6.967645 37 H 5.544608 4.364128 3.291139 3.576223 3.507918 38 H 5.420120 3.832099 3.006764 3.842271 4.069385 39 H 6.765712 5.315159 4.527234 5.125138 5.123287 6 7 8 9 10 6 Al 0.000000 7 O 1.903342 0.000000 8 C 5.443429 3.889280 0.000000 9 C 6.421729 5.013556 1.387200 0.000000 10 C 6.316906 5.183158 2.403832 1.391238 0.000000 11 C 5.201803 4.322203 2.785739 2.414215 1.389709 12 C 3.920526 2.942078 2.429160 2.796946 2.410590 13 C 5.843307 5.725837 5.256175 5.815743 6.132739 14 C 6.922025 6.970115 6.586128 7.106349 7.431776 15 C 7.183187 7.308724 7.355513 8.054239 8.493186 16 C 6.446918 6.522461 7.015960 7.919514 8.459295 17 C 5.278855 5.177667 5.790821 6.790725 7.350639 18 C 1.944993 3.034497 6.416785 7.195710 6.824741 19 O 1.719139 2.923767 6.494980 7.632082 7.730585 20 C 3.065906 3.824806 5.217107 5.780608 5.434200 21 N 1.895570 2.880948 5.114676 5.868218 5.610049 22 C 2.842936 3.684614 6.742425 7.932787 8.185733 23 H 4.275800 3.593924 2.877245 3.624513 3.945975 24 H 5.894487 4.226310 1.085366 2.151281 3.391422 25 H 7.448160 5.977393 2.143142 1.083249 2.152245 26 H 7.291575 6.233737 3.384332 2.145757 1.083718 27 H 5.502037 4.926241 3.868797 3.395793 2.149581 28 H 3.084403 2.535736 3.407109 3.878507 3.395485 29 H 5.931312 5.743798 4.837932 5.174782 5.342652 30 H 7.737438 7.825502 7.173533 7.515046 7.743307 31 H 8.156606 8.362562 8.401783 9.060269 9.491830 32 H 6.976160 7.112475 7.867644 8.845093 9.435545 33 H 4.908102 4.728340 5.805291 6.954357 7.581125 34 H 2.558179 4.012004 7.363175 8.091783 7.629275 35 H 2.558382 3.265993 6.788335 7.637920 7.368137 36 H 2.565707 3.213604 6.038385 6.644091 6.119472 37 H 3.059215 3.959377 6.572641 7.672404 7.874400 38 H 3.321127 3.576257 6.343779 7.619237 8.052329 39 H 3.691224 4.687808 7.829524 9.027832 9.275177 11 12 13 14 15 11 C 0.000000 12 C 1.389231 0.000000 13 C 5.936302 5.384584 0.000000 14 C 7.271243 6.758693 1.386899 0.000000 15 C 8.287197 7.605302 2.400302 1.389330 0.000000 16 C 8.183742 7.309175 2.782348 2.415671 1.393655 17 C 7.031566 6.068411 2.420667 2.791304 2.406081 18 C 5.556665 4.491593 7.562593 8.674175 9.033140 19 O 6.732582 5.401438 6.061190 6.917577 6.839828 20 C 4.416142 3.632432 3.803747 4.818933 5.511220 21 N 4.506018 3.453727 4.460616 5.528132 6.032120 22 C 7.330064 6.014694 5.435399 6.101991 5.801942 23 H 3.632527 2.884785 2.608880 3.993671 4.792331 24 H 3.871040 3.409656 5.378379 6.630724 7.259576 25 H 3.396438 3.880185 6.321004 7.526222 8.478201 26 H 2.145490 3.390239 6.834552 8.067143 9.210499 27 H 1.083062 2.140419 6.513046 7.796767 8.864370 28 H 2.154598 1.081603 5.589077 6.921596 7.693188 29 H 5.192482 4.851757 1.084522 2.148580 3.386296 30 H 7.644667 7.303724 2.145110 1.083243 2.149706 31 H 9.308367 8.663933 3.382513 2.145439 1.084174 32 H 9.141527 8.196048 3.865773 3.395734 2.151156 33 H 7.211913 6.109421 3.396026 3.874394 3.396052 34 H 6.307026 5.327461 7.986793 9.001209 9.331326 35 H 6.172793 5.075914 8.336071 9.460645 9.738368 36 H 4.812642 3.922917 7.660756 8.846052 9.359049 37 H 7.041314 5.815211 4.524106 5.121768 4.875286 38 H 7.344164 6.006571 5.367322 6.065544 5.698845 39 H 8.395389 7.083623 6.220790 6.714283 6.240341 16 17 18 19 20 16 C 0.000000 17 C 1.383585 0.000000 18 C 8.363828 7.211252 0.000000 19 O 5.885103 4.855279 3.174437 0.000000 20 C 5.367884 4.488323 4.257328 3.995335 0.000000 21 N 5.620949 4.583941 3.221708 2.961590 1.170770 22 C 4.736177 3.844232 4.522218 1.393150 4.246759 23 H 4.575235 3.441855 5.790107 5.039933 2.968914 24 H 6.822684 5.617218 7.018955 6.712591 5.866581 25 H 8.402339 7.346910 8.259444 8.587147 6.743923 26 H 9.293675 8.252748 7.683665 8.747316 6.213552 27 H 8.837794 7.736493 5.575103 7.125386 4.551915 28 H 7.340454 6.107784 3.482959 4.695005 3.088132 29 H 3.866601 3.400779 7.487357 6.440599 3.587930 30 H 3.397877 3.874522 9.403454 7.838090 5.347022 31 H 2.148669 3.385816 9.993826 7.722221 6.433965 32 H 1.083453 2.140665 8.896047 6.166658 6.211352 33 H 2.153940 1.083251 6.849158 4.268279 4.792700 34 H 8.713246 7.667657 1.094879 3.486250 4.478980 35 H 8.955942 7.764511 1.094739 3.444222 5.243128 36 H 8.799164 7.613655 1.095760 4.074793 4.272320 37 H 3.945424 3.137291 4.851469 2.079904 3.546103 38 H 4.497611 3.502971 5.063668 2.068443 4.768848 39 H 5.141350 4.481284 5.141885 2.045433 5.103292 21 22 23 24 25 21 N 0.000000 22 C 3.468783 0.000000 23 H 3.218697 4.944857 0.000000 24 H 5.709885 6.808596 3.253117 0.000000 25 H 6.883368 8.805397 4.385883 2.476078 0.000000 26 H 6.492998 9.212626 4.856335 4.285466 2.475701 27 H 4.716320 7.821223 4.394811 4.954092 4.291408 28 H 2.716655 5.469539 3.256341 4.299085 4.961751 29 H 4.393904 6.023822 2.334552 5.127812 5.682184 30 H 6.199925 7.078821 4.665140 7.283898 7.872106 31 H 6.992643 6.620651 5.855705 8.284228 9.439663 32 H 6.351669 4.885609 5.536587 7.595345 9.317056 33 H 4.617366 3.192024 3.782900 5.545990 7.543165 34 H 3.546380 4.795316 6.465260 7.994607 9.167682 35 H 4.151284 4.828847 6.468845 7.296659 8.668739 36 H 3.396974 5.357289 5.696670 6.762671 7.711897 37 H 3.023504 1.101157 4.389812 6.697817 8.533353 38 H 4.014995 1.100416 4.786983 6.247356 8.414746 39 H 4.366840 1.096374 5.989191 7.863126 9.893646 26 27 28 29 30 26 H 0.000000 27 H 2.474036 0.000000 28 H 4.289191 2.476524 0.000000 29 H 5.952782 5.706189 5.140207 0.000000 30 H 8.256758 8.086016 7.498949 2.476188 0.000000 31 H 10.167722 9.855285 8.740454 4.282198 2.474336 32 H 10.298807 9.809597 8.180931 4.949981 4.290593 33 H 8.553460 7.959557 6.092618 4.285781 4.957601 34 H 8.437511 6.195105 4.268232 7.927877 9.684778 35 H 8.247811 6.261666 4.164374 8.314942 10.247441 36 H 6.900891 4.711099 2.910190 7.432159 9.502626 37 H 8.858872 7.502610 5.312188 5.135269 6.062420 38 H 9.108410 7.967682 5.626316 6.014332 7.105131 39 H 10.297358 8.847847 6.490996 6.886065 7.676524 31 32 33 34 35 31 H 0.000000 32 H 2.473697 0.000000 33 H 4.290902 2.484375 0.000000 34 H 10.233104 9.211128 7.354563 0.000000 35 H 10.707326 9.413544 7.271197 1.761668 0.000000 36 H 10.347022 9.430892 7.347556 1.762482 1.762983 37 H 5.695406 4.225130 2.759515 5.065065 5.366312 38 H 6.547714 4.594724 2.626500 5.518390 5.247296 39 H 6.934487 5.085016 3.812058 5.246858 5.364809 36 37 38 39 36 H 0.000000 37 H 5.563867 0.000000 38 H 5.831153 1.773659 0.000000 39 H 6.077189 1.774314 1.773366 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2819984 0.2150634 0.1489883 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2045.4816953775 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2045.4504610036 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46748287 A.U. after 5 cycles Convg = 0.3289D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12288251D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047996 0.000006290 -0.000029959 2 16 0.000210402 -0.000011708 -0.000178183 3 7 0.000075924 -0.000015923 -0.000145641 4 6 0.000058110 0.000042705 -0.000079810 5 6 0.000061097 0.000080927 -0.000065826 6 13 -0.000190110 -0.000150899 -0.000024433 7 8 0.000031098 0.000011084 -0.000054605 8 6 0.000129424 0.000010435 -0.000048891 9 6 0.000067182 0.000010363 -0.000001233 10 6 -0.000082106 0.000002347 0.000073372 11 6 -0.000156745 -0.000001114 0.000090388 12 6 -0.000081874 -0.000000015 0.000035566 13 6 0.000071293 0.000195217 0.000037746 14 6 0.000077717 0.000257422 0.000084602 15 6 0.000077229 0.000207985 0.000028210 16 6 0.000066946 0.000090433 -0.000080566 17 6 0.000059306 0.000024236 -0.000130625 18 6 -0.000130617 0.000102246 -0.000085902 19 8 -0.000331713 -0.000258305 0.000097282 20 6 0.000213579 -0.000183986 0.000100548 21 7 0.000106140 -0.000179915 0.000039512 22 6 -0.000290241 -0.000275693 0.000270862 23 1 0.000004352 0.000006855 -0.000002744 24 1 0.000019397 0.000000956 -0.000008857 25 1 0.000011010 0.000000901 -0.000001721 26 1 -0.000011715 0.000000001 0.000009840 27 1 -0.000022292 -0.000000151 0.000012861 28 1 -0.000010905 -0.000000328 0.000004467 29 1 0.000006178 0.000020567 0.000007072 30 1 0.000007321 0.000029663 0.000013580 31 1 0.000007072 0.000021951 0.000005702 32 1 0.000005677 0.000004072 -0.000010635 33 1 0.000004434 -0.000006031 -0.000018276 34 1 -0.000013680 0.000006485 -0.000005841 35 1 -0.000018825 0.000013860 -0.000009185 36 1 -0.000002814 0.000013867 -0.000011021 37 1 -0.000009956 -0.000031487 0.000025362 38 1 -0.000034021 -0.000017798 0.000020753 39 1 -0.000031269 -0.000027518 0.000036228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331713 RMS 0.000096492 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000070 Magnitude of corrector gradient = 0.0010426328 Magnitude of analytic gradient = 0.0010437221 Magnitude of difference = 0.0000049543 Angle between gradients (degrees)= 0.2655 Pt 96 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17236 NET REACTION COORDINATE UP TO THIS POINT = 9.47702 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.874763 -1.396224 -0.620544 2 16 0 1.196996 -0.023697 -1.561210 3 7 0 -0.470012 -0.011617 -1.262494 4 6 0 -0.984534 -0.766211 -0.365766 5 6 0 -2.414247 -0.766627 -0.086608 6 13 0 1.211115 2.497953 0.442408 7 8 0 1.743514 1.222565 -0.866277 8 6 0 1.804152 -2.650039 -1.220888 9 6 0 2.321756 -3.747536 -0.548622 10 6 0 2.911453 -3.578654 0.700104 11 6 0 2.983136 -2.318316 1.281208 12 6 0 2.461917 -1.211650 0.622777 13 6 0 -2.895163 -1.623022 0.905605 14 6 0 -4.253314 -1.673098 1.182046 15 6 0 -5.130008 -0.861947 0.472342 16 6 0 -4.652863 0.005811 -0.508286 17 6 0 -3.299363 0.055830 -0.790821 18 6 0 2.888877 3.237016 1.091879 19 8 0 0.042645 3.528855 -0.283715 20 6 0 -0.161080 0.564226 2.386318 21 7 0 0.363408 1.319494 1.661586 22 6 0 -1.285246 3.314320 -0.646439 23 1 0 -0.381474 -1.459248 0.227403 24 1 0 1.351688 -2.768315 -2.200338 25 1 0 2.273115 -4.729827 -1.002685 26 1 0 3.322690 -4.435891 1.220183 27 1 0 3.443929 -2.190986 2.253061 28 1 0 2.507942 -0.227663 1.069353 29 1 0 -2.199427 -2.234633 1.469583 30 1 0 -4.625937 -2.337244 1.952433 31 1 0 -6.192167 -0.899716 0.686428 32 1 0 -5.341672 0.642043 -1.051079 33 1 0 -2.908997 0.724716 -1.548186 34 1 0 2.724850 3.954178 1.902759 35 1 0 3.429430 3.764356 0.299295 36 1 0 3.557909 2.460043 1.478421 37 1 0 -1.820099 2.675046 0.073170 38 1 0 -1.361958 2.833173 -1.633098 39 1 0 -1.817002 4.271580 -0.700974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796678 0.000000 3 N 2.797714 1.693604 0.000000 4 C 2.938947 2.596053 1.279948 0.000000 5 C 4.367732 3.970828 2.394326 1.456711 0.000000 6 Al 4.090833 3.220777 3.468547 4.016066 4.907198 7 O 2.633565 1.528000 2.565129 3.412914 4.674585 8 C 1.391923 2.717007 3.483507 3.472292 4.756965 9 C 2.394503 4.019626 4.718122 4.455703 5.615069 10 C 2.753514 4.548695 5.292433 4.921853 6.073672 11 C 2.386505 4.066314 4.869857 4.567708 5.780173 12 C 1.387324 2.789455 3.686535 3.612985 4.947550 13 C 5.013259 5.038729 3.630240 2.449697 1.396130 14 C 6.393693 6.320748 4.801007 3.728684 2.411087 15 C 7.109618 6.698431 5.044629 4.230430 2.774323 16 C 6.677440 5.943936 4.250339 3.751395 2.405385 17 C 5.376712 4.562573 2.869190 2.492961 1.398493 18 C 5.042592 4.531401 5.232478 5.757939 6.748416 19 O 5.265597 3.947803 3.708876 4.416946 4.952407 20 C 4.126650 4.215805 3.706868 3.165771 3.600458 21 N 3.855832 3.589631 3.319140 3.205818 3.888889 22 C 5.672350 4.259189 3.479366 4.101212 4.271087 23 H 2.411140 2.784154 2.079247 1.093541 2.170366 24 H 2.156847 2.822294 3.434753 3.582180 4.759924 25 H 3.378998 4.859798 5.463859 5.169932 6.206248 26 H 3.837231 5.632244 6.334230 5.876561 6.934237 27 H 3.369204 4.928946 5.694533 5.338495 6.466922 28 H 2.149931 2.946191 3.788455 3.814051 5.084749 29 H 4.655168 5.060597 3.923892 2.645891 2.150098 30 H 7.054419 7.183644 5.745956 4.593692 3.393537 31 H 8.187189 7.772968 6.109835 5.314544 3.858494 32 H 7.511114 6.592240 4.919862 4.630063 3.388860 33 H 5.314440 4.173665 2.563681 2.706389 2.145948 34 H 5.976329 5.491531 5.996124 6.417773 7.256301 35 H 5.467603 4.774368 5.648257 6.360143 7.404545 36 H 4.702067 4.580637 5.463137 5.868861 6.966159 37 H 5.541523 4.365464 3.290120 3.568344 3.496234 38 H 5.421201 3.836029 3.004288 3.834598 4.056785 39 H 6.764584 5.317292 4.524982 5.117099 5.110546 6 7 8 9 10 6 Al 0.000000 7 O 1.903344 0.000000 8 C 5.442432 3.889278 0.000000 9 C 6.420421 5.013699 1.387212 0.000000 10 C 6.315276 5.183564 2.403883 1.391251 0.000000 11 C 5.200009 4.322753 2.785773 2.414202 1.389703 12 C 3.918953 2.942582 2.429140 2.796881 2.410554 13 C 5.835967 5.723133 5.259306 5.817610 6.130540 14 C 6.914095 6.967240 6.589491 7.108449 7.429488 15 C 7.176326 7.306325 7.358455 8.055915 8.491023 16 C 6.442114 6.520911 7.018147 7.920515 8.457392 17 C 5.275342 5.176637 5.792456 6.791261 7.348916 18 C 1.944971 3.033850 6.417393 7.197002 6.826958 19 O 1.719108 2.924261 6.493067 7.629573 7.727525 20 C 3.066106 3.826259 5.215896 5.776646 5.426531 21 N 1.895724 2.881697 5.112885 5.864720 5.604359 22 C 2.843213 3.687432 6.741509 7.930312 8.181599 23 H 4.271067 3.592190 2.879669 3.625732 3.944452 24 H 5.893849 4.226153 1.085373 2.151295 3.391471 25 H 7.446942 5.977462 2.143142 1.083252 2.152246 26 H 7.289848 6.234199 3.384384 2.145780 1.083722 27 H 5.500007 4.926866 3.868840 3.395813 2.149612 28 H 3.082824 2.536567 3.407114 3.878404 3.395336 29 H 5.923197 5.740666 4.841471 5.177173 5.340374 30 H 7.728549 7.822228 7.177314 7.517621 7.740909 31 H 8.149374 8.360024 8.404915 9.062136 9.489615 32 H 6.972369 7.111330 7.869526 8.845846 9.433716 33 H 4.907358 4.728500 5.806020 6.954204 7.579674 34 H 2.558244 4.011520 7.363460 8.092475 7.630516 35 H 2.558355 3.265207 6.789473 7.640316 7.372160 36 H 2.565581 3.212630 6.039443 6.646128 6.122871 37 H 3.058750 3.961262 6.570107 7.667538 7.866981 38 H 3.322770 3.581344 6.345059 7.619158 8.050926 39 H 3.690875 4.690532 7.828912 9.025450 9.270786 11 12 13 14 15 11 C 0.000000 12 C 1.389212 0.000000 13 C 5.931182 5.380291 0.000000 14 C 7.265834 6.754261 1.386903 0.000000 15 C 8.282414 7.601464 2.400308 1.389330 0.000000 16 C 8.179996 7.306273 2.782390 2.415698 1.393665 17 C 7.028490 6.066063 2.420699 2.791311 2.406066 18 C 5.559356 4.493659 7.557102 8.667655 9.027061 19 O 6.729404 5.398795 6.048721 6.903914 6.826939 20 C 4.406406 3.625455 3.801549 4.816874 5.512488 21 N 4.499036 3.448123 4.455131 5.522653 6.029146 22 C 7.325401 6.011368 5.420149 6.084992 5.785765 23 H 3.628926 2.881406 2.608718 3.993522 4.792216 24 H 3.871083 3.409662 5.384638 6.637475 7.265662 25 H 3.396422 3.880122 6.324944 7.530665 8.481888 26 H 2.145494 3.390214 6.831756 8.064137 9.207629 27 H 1.083070 2.140390 6.505561 7.788635 8.857184 28 H 2.154419 1.081563 5.582776 6.914952 7.687458 29 H 5.186661 4.846825 1.084522 2.148592 3.386305 30 H 7.638644 7.298810 2.145119 1.083251 2.149711 31 H 9.303353 8.659939 3.382520 2.145439 1.084178 32 H 9.138146 8.193533 3.865816 3.395769 2.151185 33 H 7.209907 6.108136 3.396050 3.874386 3.396015 34 H 6.308504 5.328533 7.980227 8.993355 9.324159 35 H 6.177558 5.079503 8.330182 9.453555 9.731218 36 H 4.816842 3.926150 7.657786 8.842279 9.355625 37 H 7.033070 5.808970 4.508004 5.104556 4.860571 38 H 7.342401 6.005963 5.352888 6.049088 5.681989 39 H 8.390298 7.080062 6.204020 6.694817 6.221397 16 17 18 19 20 16 C 0.000000 17 C 1.383579 0.000000 18 C 8.359369 7.208247 0.000000 19 O 5.874527 4.846450 3.174660 0.000000 20 C 5.372772 4.494608 4.256949 3.994947 0.000000 21 N 5.621129 4.585525 3.221715 2.961142 1.170792 22 C 4.722940 3.833442 4.522281 1.393157 4.245513 23 H 4.575194 3.441848 5.787695 5.032125 2.967143 24 H 6.827405 5.620926 7.018949 6.711288 5.867855 25 H 8.404753 7.348463 8.260566 8.584739 6.740746 26 H 9.291166 8.250532 7.686231 8.744002 6.204651 27 H 8.832271 7.732101 5.578497 7.121835 4.539278 28 H 7.336251 6.104540 3.485630 4.692537 3.079799 29 H 3.866640 3.400810 7.481473 6.427965 3.581742 30 H 3.397906 3.874538 9.396028 7.823498 5.342446 31 H 2.148669 3.385801 9.987107 7.708846 6.434809 32 H 1.083454 2.140656 8.892024 6.157386 6.217740 33 H 2.153900 1.083234 6.848134 4.263129 4.801784 34 H 8.708237 7.664440 1.094876 3.486516 4.478191 35 H 8.949989 7.760037 1.094748 3.444659 5.242924 36 H 8.796991 7.612614 1.095767 4.074870 4.271918 37 H 3.935411 3.129696 4.850570 2.079945 3.543805 38 H 4.482102 3.489499 5.065391 2.068264 4.769270 39 H 5.126014 4.469678 5.141005 2.045490 5.100776 21 22 23 24 25 21 N 0.000000 22 C 3.467618 0.000000 23 H 3.214520 4.936330 0.000000 24 H 5.709759 6.809294 3.257520 0.000000 25 H 6.880379 8.803247 4.388240 2.476071 0.000000 26 H 6.486651 9.207775 4.854570 4.285513 2.475712 27 H 4.707751 7.815407 4.390039 4.954144 4.291434 28 H 2.709882 5.466064 3.251831 4.299153 4.961650 29 H 4.385979 6.008674 2.334349 5.134546 5.686980 30 H 6.192729 7.060774 4.664983 7.291319 7.877442 31 H 6.989378 6.603977 5.855590 8.290648 9.443721 32 H 6.353380 4.874361 5.536561 7.599501 9.319030 33 H 4.622233 3.186811 3.782961 5.547974 7.543468 34 H 3.546284 4.794653 6.462295 7.994554 9.168294 35 H 4.151346 4.829608 6.466390 7.296641 8.670834 36 H 3.396946 5.357329 5.696019 6.762870 7.713677 37 H 3.021306 1.101171 4.380161 6.697705 8.529010 38 H 4.015353 1.100402 4.779926 6.249985 8.414877 39 H 4.364709 1.096396 5.980386 7.864402 9.891684 26 27 28 29 30 26 H 0.000000 27 H 2.474092 0.000000 28 H 4.289026 2.476262 0.000000 29 H 5.949917 5.697650 5.132975 0.000000 30 H 8.253555 8.076788 7.491487 2.476211 0.000000 31 H 10.164740 9.847643 8.734425 4.282208 2.474335 32 H 10.296369 9.804600 8.177350 4.950021 4.290630 33 H 8.551589 7.956788 6.091122 4.285811 4.957602 34 H 8.438992 6.197002 4.269592 7.920703 9.675667 35 H 8.252483 6.267655 4.168734 8.309120 10.239693 36 H 6.904775 4.716474 2.914367 7.428795 9.498104 37 H 8.850386 7.492675 5.305660 5.118477 6.043790 38 H 9.106395 7.964983 5.625663 6.000888 7.088216 39 H 10.292100 8.841293 6.487093 6.869380 7.655536 31 32 33 34 35 31 H 0.000000 32 H 2.473720 0.000000 33 H 4.290861 2.484322 0.000000 34 H 10.225114 9.206746 7.353821 0.000000 35 H 10.699466 9.407687 7.268305 1.761692 0.000000 36 H 10.343077 9.429000 7.347966 1.762524 1.762974 37 H 5.680668 4.218829 2.760124 5.063609 5.366123 38 H 6.530359 4.580167 2.616511 5.519143 5.249632 39 H 6.914424 5.071431 3.806634 5.244862 5.364966 36 37 38 39 36 H 0.000000 37 H 5.562727 0.000000 38 H 5.833170 1.773768 0.000000 39 H 6.076273 1.774325 1.773397 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2822709 0.2151048 0.1491456 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2045.8682656577 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2045.8369973538 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46753346 A.U. after 9 cycles Convg = 0.5529D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12371307D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050864 0.000003367 -0.000022514 2 16 0.000207152 -0.000010304 -0.000156715 3 7 0.000074756 -0.000020157 -0.000133253 4 6 0.000058116 0.000040776 -0.000074798 5 6 0.000055303 0.000072127 -0.000059902 6 13 -0.000190066 -0.000134710 -0.000024392 7 8 0.000033555 0.000008631 -0.000042542 8 6 0.000115679 0.000006939 -0.000043109 9 6 0.000058921 0.000007285 0.000004384 10 6 -0.000078265 -0.000004011 0.000056257 11 6 -0.000136226 -0.000006756 0.000076956 12 6 -0.000066430 -0.000006815 0.000023613 13 6 0.000069503 0.000198876 0.000039426 14 6 0.000074754 0.000258515 0.000088281 15 6 0.000076651 0.000208521 0.000022366 16 6 0.000063584 0.000076285 -0.000082358 17 6 0.000057823 0.000014324 -0.000133233 18 6 -0.000128654 0.000106284 -0.000082555 19 8 -0.000329673 -0.000254605 0.000088584 20 6 0.000206305 -0.000159630 0.000069094 21 7 0.000088479 -0.000185467 0.000049047 22 6 -0.000278350 -0.000266418 0.000274018 23 1 0.000003070 0.000008577 -0.000002936 24 1 0.000019616 0.000001327 -0.000002682 25 1 0.000009750 0.000001784 0.000000222 26 1 -0.000012164 0.000000518 0.000006459 27 1 -0.000022507 -0.000001196 0.000005125 28 1 -0.000012316 0.000000965 0.000003265 29 1 0.000005632 0.000022454 0.000005987 30 1 0.000009358 0.000034258 0.000009850 31 1 0.000008591 0.000022568 0.000004329 32 1 0.000005571 0.000001705 -0.000010250 33 1 0.000001562 -0.000007701 -0.000014744 34 1 -0.000013535 0.000006782 -0.000005822 35 1 -0.000020601 0.000011540 -0.000005450 36 1 -0.000006418 0.000018082 -0.000011728 37 1 -0.000000471 -0.000022928 0.000014545 38 1 -0.000035997 -0.000017801 0.000027171 39 1 -0.000022922 -0.000033992 0.000040002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329673 RMS 0.000093168 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.874775 -1.396249 -0.620534 2 16 0 1.197011 -0.023695 -1.561163 3 7 0 -0.469997 -0.011632 -1.262460 4 6 0 -0.984529 -0.766218 -0.365735 5 6 0 -2.414249 -0.766642 -0.086612 6 13 0 1.211105 2.497984 0.442412 7 8 0 1.743542 1.222546 -0.866204 8 6 0 1.804062 -2.650065 -1.220855 9 6 0 2.321674 -3.747577 -0.548628 10 6 0 2.911494 -3.578705 0.700026 11 6 0 2.983276 -2.318365 1.281109 12 6 0 2.462033 -1.211685 0.622727 13 6 0 -2.895166 -1.622950 0.905663 14 6 0 -4.253313 -1.672993 1.182108 15 6 0 -5.130006 -0.861909 0.472330 16 6 0 -4.652862 0.005750 -0.508370 17 6 0 -3.299361 0.055756 -0.790892 18 6 0 2.888825 3.237104 1.091902 19 8 0 0.042648 3.528843 -0.283757 20 6 0 -0.161186 0.564240 2.386202 21 7 0 0.363377 1.319523 1.661563 22 6 0 -1.285261 3.314315 -0.646351 23 1 0 -0.381475 -1.459230 0.227463 24 1 0 1.351514 -2.768331 -2.200258 25 1 0 2.272949 -4.729871 -1.002666 26 1 0 3.322740 -4.435953 1.220071 27 1 0 3.444151 -2.191047 2.252914 28 1 0 2.508077 -0.227692 1.069294 29 1 0 -2.199427 -2.234505 1.469693 30 1 0 -4.625933 -2.337053 1.952559 31 1 0 -6.192164 -0.899649 0.686417 32 1 0 -5.341672 0.641933 -1.051217 33 1 0 -2.909001 0.724614 -1.548278 34 1 0 2.724757 3.954300 1.902744 35 1 0 3.429391 3.764415 0.299318 36 1 0 3.557854 2.460169 1.478503 37 1 0 -1.820020 2.675018 0.073274 38 1 0 -1.362101 2.833182 -1.633001 39 1 0 -1.817011 4.271566 -0.700773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796677 0.000000 3 N 2.797711 1.693601 0.000000 4 C 2.938959 2.596055 1.279945 0.000000 5 C 4.367746 3.970827 2.394322 1.456712 0.000000 6 Al 4.090888 3.220773 3.468554 4.016084 4.907224 7 O 2.633565 1.528000 2.565145 3.412920 4.674597 8 C 1.391920 2.717009 3.483447 3.472225 4.756883 9 C 2.394501 4.019625 4.718079 4.455662 5.615015 10 C 2.753503 4.548683 5.292432 4.921882 6.073716 11 C 2.386487 4.066296 4.869893 4.567793 5.780292 12 C 1.387312 2.789440 3.686578 3.613072 4.947661 13 C 5.013283 5.038726 3.630228 2.449689 1.396121 14 C 6.393714 6.320740 4.800992 3.728674 2.411075 15 C 7.109630 6.698421 5.044617 4.230425 2.774316 16 C 6.677442 5.943926 4.250332 3.751393 2.405382 17 C 5.376712 4.562565 2.869185 2.492960 1.398490 18 C 5.042687 4.531424 5.232494 5.757966 6.748442 19 O 5.265609 3.947765 3.708858 4.416941 4.952414 20 C 4.126635 4.215692 3.706714 3.165623 3.600326 21 N 3.855867 3.589588 3.319096 3.205792 3.888882 22 C 5.672381 4.259210 3.479392 4.101212 4.271082 23 H 2.411168 2.784163 2.079243 1.093537 2.170366 24 H 2.156835 2.822293 3.434641 3.582042 4.759751 25 H 3.378995 4.859799 5.463792 5.169853 6.206138 26 H 3.837217 5.632229 6.334227 5.876589 6.934284 27 H 3.369176 4.928918 5.694581 5.338601 6.467082 28 H 2.149911 2.946152 3.788494 3.814133 5.084867 29 H 4.655196 5.060589 3.923870 2.645873 2.150082 30 H 7.054440 7.183630 5.745932 4.593673 3.393516 31 H 8.187200 7.772954 6.109820 5.314536 3.858485 32 H 7.511110 6.592229 4.919856 4.630061 3.388857 33 H 5.314441 4.173664 2.563687 2.706396 2.145948 34 H 5.976435 5.491548 5.996131 6.417795 7.256322 35 H 5.467669 4.774379 5.648266 6.360159 7.404563 36 H 4.702198 4.580691 5.463173 5.868904 6.966197 37 H 5.541488 4.365422 3.290112 3.568316 3.496240 38 H 5.421304 3.836139 3.004349 3.834606 4.056731 39 H 6.764602 5.317318 4.525011 5.117083 5.110521 6 7 8 9 10 6 Al 0.000000 7 O 1.903341 0.000000 8 C 5.442468 3.889287 0.000000 9 C 6.420479 5.013703 1.387208 0.000000 10 C 6.315365 5.183551 2.403864 1.391237 0.000000 11 C 5.200117 4.322725 2.785749 2.414187 1.389700 12 C 3.919053 2.942554 2.429127 2.796877 2.410555 13 C 5.835937 5.723109 5.259257 5.817596 6.130624 14 C 6.914049 6.967210 6.589439 7.108432 7.429576 15 C 7.176313 7.306319 7.358375 8.055866 8.491086 16 C 6.442153 6.520938 7.018038 7.920432 8.457424 17 C 5.275398 5.176674 5.792345 6.791176 7.348936 18 C 1.944963 3.033858 6.417501 7.197136 6.827103 19 O 1.719094 2.924259 6.493045 7.629574 7.727570 20 C 3.066084 3.826161 5.215824 5.776641 5.426651 21 N 1.895716 2.881643 5.112879 5.864757 5.604470 22 C 2.843175 3.687476 6.741498 7.930312 8.181638 23 H 4.271072 3.592176 2.879633 3.625723 3.944506 24 H 5.893852 4.226167 1.085364 2.151282 3.391443 25 H 7.446990 5.977472 2.143142 1.083249 2.152228 26 H 7.289941 6.234182 3.384362 2.145761 1.083718 27 H 5.500129 4.926823 3.868806 3.395787 2.149599 28 H 3.082925 2.536505 3.407097 3.878402 3.395348 29 H 5.923131 5.740612 4.841453 5.177196 5.340484 30 H 7.728463 7.822173 7.177281 7.517630 7.741016 31 H 8.149346 8.360011 8.404836 9.062090 9.489684 32 H 6.972427 7.111371 7.869405 8.845748 9.433736 33 H 4.907440 4.728564 5.805913 6.954118 7.579682 34 H 2.558235 4.011525 7.363572 8.092626 7.630699 35 H 2.558342 3.265214 6.789564 7.640423 7.372258 36 H 2.565568 3.212645 6.039604 6.646315 6.123055 37 H 3.058648 3.961221 6.570026 7.667471 7.866962 38 H 3.322814 3.581501 6.345112 7.619216 8.051020 39 H 3.690793 4.690567 7.828897 9.025437 9.270800 11 12 13 14 15 11 C 0.000000 12 C 1.389210 0.000000 13 C 5.931327 5.380407 0.000000 14 C 7.265985 6.754376 1.386900 0.000000 15 C 8.282557 7.601581 2.400307 1.389328 0.000000 16 C 8.180120 7.306386 2.782382 2.415685 1.393654 17 C 7.028597 6.066168 2.420687 2.791295 2.406055 18 C 5.559493 4.493773 7.557074 8.667603 9.027039 19 O 6.729483 5.398865 6.048673 6.903850 6.826912 20 C 4.406619 3.625608 3.801373 4.816695 5.512348 21 N 4.499205 3.448268 4.455068 5.522577 6.029111 22 C 7.325476 6.011443 5.420067 6.084886 5.785704 23 H 3.629027 2.881502 2.608716 3.993516 4.792213 24 H 3.871051 3.409640 5.384509 6.637338 7.265485 25 H 3.396404 3.880115 6.324879 7.530594 8.481774 26 H 2.145493 3.390213 6.831851 8.064241 9.207705 27 H 1.083060 2.140377 6.505748 7.788836 8.857384 28 H 2.154436 1.081566 5.582880 6.915057 7.687581 29 H 5.186811 4.846929 1.084520 2.148593 3.386303 30 H 7.638800 7.298916 2.145108 1.083243 2.149701 31 H 9.303500 8.660055 3.382518 2.145440 1.084175 32 H 9.138264 8.193644 3.865807 3.395754 2.151172 33 H 7.209999 6.108234 3.396038 3.874365 3.395994 34 H 6.308692 5.328683 7.980189 8.993287 9.324123 35 H 6.177632 5.079561 8.330149 9.453501 9.731192 36 H 4.817000 3.926281 7.657772 8.842240 9.355613 37 H 7.033093 5.808988 4.507919 5.104471 4.860566 38 H 7.342532 6.006102 5.352776 6.048930 5.681833 39 H 8.390340 7.080106 6.203899 6.694669 6.221308 16 17 18 19 20 16 C 0.000000 17 C 1.383577 0.000000 18 C 8.359400 7.208297 0.000000 19 O 5.874560 4.846499 3.174630 0.000000 20 C 5.372673 4.494511 4.256993 3.994885 0.000000 21 N 5.621144 4.585553 3.221726 2.961120 1.170778 22 C 4.722963 3.833497 4.522221 1.393140 4.245331 23 H 4.575190 3.441844 5.787717 5.032107 2.967003 24 H 6.827192 5.620714 7.019038 6.711223 5.867700 25 H 8.404600 7.348314 8.260703 8.584721 6.740701 26 H 9.291204 8.250555 7.686385 8.744054 6.204799 27 H 8.832453 7.732259 5.578634 7.121942 4.539585 28 H 7.336386 6.104668 3.485727 4.692616 3.079995 29 H 3.866630 3.400794 7.481413 6.427882 3.581534 30 H 3.397885 3.874513 9.395933 7.823394 5.342238 31 H 2.148654 3.385786 9.987067 7.708804 6.434666 32 H 1.083453 2.140655 8.892073 6.157446 6.217661 33 H 2.153886 1.083229 6.848208 4.263209 4.801702 34 H 8.708260 7.664485 1.094875 3.486475 4.478271 35 H 8.950014 7.760079 1.094741 3.444633 5.242943 36 H 8.797028 7.612671 1.095759 4.074837 4.271970 37 H 3.935517 3.129819 4.850440 2.079909 3.543551 38 H 4.481994 3.489444 5.065435 2.068267 4.769097 39 H 5.126037 4.469736 5.140884 2.045451 5.100533 21 22 23 24 25 21 N 0.000000 22 C 3.467516 0.000000 23 H 3.214485 4.936305 0.000000 24 H 5.709696 6.809244 3.257427 0.000000 25 H 6.880389 8.803224 4.388198 2.476066 0.000000 26 H 6.486775 9.207815 4.854623 4.285481 2.475684 27 H 4.707969 7.815503 4.390150 4.954101 4.291404 28 H 2.710054 5.466138 3.251903 4.299123 4.961645 29 H 4.385874 6.008556 2.334338 5.134461 5.686964 30 H 6.192612 7.060622 4.664971 7.291211 7.877404 31 H 6.989331 6.603897 5.855585 8.290473 9.443608 32 H 6.353415 4.874424 5.536557 7.599272 9.318856 33 H 4.622277 3.186936 3.782964 5.547768 7.543321 34 H 3.546313 4.794550 6.462318 7.994635 9.168444 35 H 4.151343 4.829578 6.466400 7.296727 8.670953 36 H 3.396950 5.357269 5.696060 6.763019 7.713875 37 H 3.021134 1.101149 4.380090 6.697584 8.528917 38 H 4.015294 1.100397 4.779932 6.249995 8.414908 39 H 4.364547 1.096380 5.980335 7.864360 9.891652 26 27 28 29 30 26 H 0.000000 27 H 2.474087 0.000000 28 H 4.289041 2.476278 0.000000 29 H 5.950043 5.697832 5.133050 0.000000 30 H 8.253685 8.076991 7.491572 2.476208 0.000000 31 H 10.164823 9.847852 8.734547 4.282209 2.474333 32 H 10.296393 9.804781 8.177491 4.950009 4.290607 33 H 8.551597 7.956926 6.091248 4.285794 4.957571 34 H 8.439193 6.197212 4.269736 7.920633 9.675549 35 H 8.252587 6.267717 4.168765 8.309056 10.239598 36 H 6.904967 4.716615 2.914461 7.428750 9.498023 37 H 8.850369 7.492724 5.305676 5.118335 6.043651 38 H 9.106486 7.965128 5.625800 6.000773 7.088030 39 H 10.292112 8.841349 6.487129 6.869215 7.655328 31 32 33 34 35 31 H 0.000000 32 H 2.473699 0.000000 33 H 4.290833 2.484309 0.000000 34 H 10.225055 9.206787 7.353887 0.000000 35 H 10.699423 9.407730 7.268371 1.761686 0.000000 36 H 10.343047 9.429052 7.348045 1.762515 1.762962 37 H 5.680654 4.218998 2.760323 5.063450 5.366023 38 H 6.530178 4.580068 2.616512 5.519132 5.249710 39 H 6.914313 5.071517 3.806780 5.244674 5.364897 36 37 38 39 36 H 0.000000 37 H 5.562585 0.000000 38 H 5.833229 1.773719 0.000000 39 H 6.076147 1.774295 1.773398 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2822711 0.2151054 0.1491443 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2045.8715939954 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2045.8403258633 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46753348 A.U. after 5 cycles Convg = 0.5006D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12377056D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047252 0.000003747 -0.000028332 2 16 0.000206935 -0.000010794 -0.000159861 3 7 0.000074831 -0.000017151 -0.000137009 4 6 0.000056819 0.000041217 -0.000073601 5 6 0.000058785 0.000076838 -0.000063278 6 13 -0.000185025 -0.000138928 -0.000022820 7 8 0.000033966 0.000008461 -0.000043104 8 6 0.000115889 0.000007403 -0.000044089 9 6 0.000056597 0.000005962 -0.000002595 10 6 -0.000074889 -0.000002893 0.000063871 11 6 -0.000137245 -0.000005898 0.000077546 12 6 -0.000067404 -0.000002884 0.000030198 13 6 0.000068766 0.000195933 0.000042431 14 6 0.000074649 0.000258763 0.000087772 15 6 0.000074736 0.000204481 0.000025767 16 6 0.000064196 0.000081252 -0.000086005 17 6 0.000057394 0.000016081 -0.000132997 18 6 -0.000131413 0.000107286 -0.000080399 19 8 -0.000320784 -0.000251296 0.000086994 20 6 0.000194824 -0.000177708 0.000087528 21 7 0.000099615 -0.000168724 0.000033360 22 6 -0.000281812 -0.000268457 0.000270599 23 1 0.000004168 0.000006980 -0.000001960 24 1 0.000016996 0.000000709 -0.000008349 25 1 0.000009141 0.000000279 -0.000001792 26 1 -0.000010748 -0.000000551 0.000008623 27 1 -0.000019410 -0.000000624 0.000011590 28 1 -0.000009130 -0.000000812 0.000003838 29 1 0.000005859 0.000020893 0.000007621 30 1 0.000007137 0.000030278 0.000013750 31 1 0.000006816 0.000021568 0.000005313 32 1 0.000005502 0.000002889 -0.000011232 33 1 0.000004055 -0.000006985 -0.000018272 34 1 -0.000013920 0.000007177 -0.000005651 35 1 -0.000018388 0.000013945 -0.000008812 36 1 -0.000002890 0.000014223 -0.000009907 37 1 -0.000008298 -0.000030310 0.000025182 38 1 -0.000033110 -0.000016087 0.000021623 39 1 -0.000030460 -0.000026260 0.000036457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320784 RMS 0.000092926 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000041 Magnitude of corrector gradient = 0.0010043325 Magnitude of analytic gradient = 0.0010051467 Magnitude of difference = 0.0000087310 Angle between gradients (degrees)= 0.4957 Pt 97 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.874781 -1.396267 -0.620527 2 16 0 1.197021 -0.023693 -1.561131 3 7 0 -0.469988 -0.011640 -1.262441 4 6 0 -0.984524 -0.766216 -0.365709 5 6 0 -2.414248 -0.766648 -0.086609 6 13 0 1.211104 2.498005 0.442415 7 8 0 1.743566 1.222532 -0.866152 8 6 0 1.803989 -2.650084 -1.220837 9 6 0 2.321613 -3.747608 -0.548638 10 6 0 2.911527 -3.578744 0.699972 11 6 0 2.983386 -2.318402 1.281043 12 6 0 2.462123 -1.211711 0.622694 13 6 0 -2.895169 -1.622896 0.905714 14 6 0 -4.253317 -1.672921 1.182157 15 6 0 -5.130009 -0.861887 0.472321 16 6 0 -4.652863 0.005707 -0.508435 17 6 0 -3.299360 0.055703 -0.790947 18 6 0 2.888795 3.237167 1.091925 19 8 0 0.042654 3.528841 -0.283794 20 6 0 -0.161266 0.564246 2.386128 21 7 0 0.363348 1.319547 1.661542 22 6 0 -1.285281 3.314311 -0.646290 23 1 0 -0.381472 -1.459206 0.227517 24 1 0 1.351372 -2.768343 -2.200208 25 1 0 2.272822 -4.729905 -1.002666 26 1 0 3.322789 -4.436000 1.219993 27 1 0 3.444332 -2.191094 2.252814 28 1 0 2.508218 -0.227715 1.069250 29 1 0 -2.199432 -2.234414 1.469786 30 1 0 -4.625939 -2.336931 1.952649 31 1 0 -6.192167 -0.899617 0.686405 32 1 0 -5.341672 0.641852 -1.051327 33 1 0 -2.908995 0.724524 -1.548363 34 1 0 2.724692 3.954384 1.902741 35 1 0 3.429371 3.764466 0.299339 36 1 0 3.557831 2.460258 1.478565 37 1 0 -1.819975 2.674982 0.073355 38 1 0 -1.362189 2.833209 -1.632949 39 1 0 -1.817045 4.271557 -0.700639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796677 0.000000 3 N 2.797710 1.693600 0.000000 4 C 2.938965 2.596057 1.279946 0.000000 5 C 4.367752 3.970827 2.394320 1.456712 0.000000 6 Al 4.090925 3.220770 3.468561 4.016091 4.907240 7 O 2.633563 1.528000 2.565160 3.412922 4.674606 8 C 1.391920 2.717009 3.483402 3.472176 4.756819 9 C 2.394501 4.019625 4.718051 4.455637 5.614978 10 C 2.753501 4.548681 5.292442 4.921910 6.073753 11 C 2.386485 4.066293 4.869934 4.567864 5.780387 12 C 1.387311 2.789437 3.686621 3.613140 4.947746 13 C 5.013301 5.038729 3.630226 2.449690 1.396120 14 C 6.393731 6.320741 4.800989 3.728674 2.411073 15 C 7.109638 6.698418 5.044612 4.230425 2.774316 16 C 6.677442 5.943920 4.250326 3.751393 2.405383 17 C 5.376708 4.562557 2.869179 2.492959 1.398490 18 C 5.042760 4.531447 5.232514 5.757984 6.748463 19 O 5.265621 3.947741 3.708848 4.416936 4.952422 20 C 4.126630 4.215622 3.706616 3.165515 3.600227 21 N 3.855894 3.589558 3.319063 3.205762 3.888866 22 C 5.672406 4.259229 3.479409 4.101205 4.271069 23 H 2.411185 2.784169 2.079244 1.093537 2.170367 24 H 2.156836 2.822294 3.434555 3.581942 4.759619 25 H 3.378995 4.859800 5.463745 5.169801 6.206061 26 H 3.837215 5.632227 6.334240 5.876623 6.934331 27 H 3.369174 4.928915 5.694641 5.338699 6.467219 28 H 2.149908 2.946144 3.788559 3.814228 5.084991 29 H 4.655224 5.060596 3.923871 2.645874 2.150082 30 H 7.054463 7.183633 5.745930 4.593673 3.393514 31 H 8.187209 7.772951 6.109815 5.314536 3.858485 32 H 7.511105 6.592219 4.919850 4.630061 3.388858 33 H 5.314427 4.173651 2.563678 2.706394 2.145948 34 H 5.976512 5.491565 5.996140 6.417804 7.256333 35 H 5.467730 4.774399 5.648285 6.360176 7.404582 36 H 4.702300 4.580740 5.463214 5.868940 6.966234 37 H 5.541458 4.365393 3.290099 3.568277 3.496222 38 H 5.421387 3.836223 3.004407 3.834631 4.056718 39 H 6.764630 5.317351 4.525037 5.117073 5.110499 6 7 8 9 10 6 Al 0.000000 7 O 1.903338 0.000000 8 C 5.442494 3.889294 0.000000 9 C 6.420521 5.013705 1.387207 0.000000 10 C 6.315429 5.183543 2.403863 1.391237 0.000000 11 C 5.200198 4.322709 2.785748 2.414188 1.389700 12 C 3.919125 2.942536 2.429128 2.796880 2.410556 13 C 5.835919 5.723096 5.259222 5.817590 6.130692 14 C 6.914025 6.967196 6.589399 7.108423 7.429647 15 C 7.176314 7.306322 7.358312 8.055831 8.491139 16 C 6.442187 6.520961 7.017954 7.920373 8.457455 17 C 5.275443 5.176702 5.792259 6.791113 7.348957 18 C 1.944961 3.033870 6.417585 7.197238 6.827209 19 O 1.719093 2.924262 6.493033 7.629581 7.727613 20 C 3.066079 3.826101 5.215778 5.776645 5.426744 21 N 1.895712 2.881606 5.112879 5.864790 5.604560 22 C 2.843162 3.687518 6.741491 7.930316 8.181676 23 H 4.271065 3.592160 2.879610 3.625722 3.944553 24 H 5.893857 4.226181 1.085365 2.151282 3.391442 25 H 7.447025 5.977478 2.143142 1.083249 2.152230 26 H 7.290011 6.234174 3.384360 2.145761 1.083718 27 H 5.500227 4.926803 3.868805 3.395788 2.149599 28 H 3.083014 2.536472 3.407097 3.878406 3.395352 29 H 5.923093 5.740585 4.841447 5.177223 5.340575 30 H 7.728420 7.822149 7.177259 7.517641 7.741105 31 H 8.149343 8.360013 8.404774 9.062055 9.489740 32 H 6.972477 7.111404 7.869310 8.845676 9.433757 33 H 4.907509 4.728609 5.805813 6.954040 7.579683 34 H 2.558230 4.011532 7.363656 8.092738 7.630830 35 H 2.558340 3.265231 6.789644 7.640514 7.372340 36 H 2.565571 3.212665 6.039729 6.646456 6.123190 37 H 3.058589 3.961200 6.569960 7.667417 7.866947 38 H 3.322851 3.581617 6.345158 7.619270 8.051106 39 H 3.690765 4.690619 7.828896 9.025442 9.270832 11 12 13 14 15 11 C 0.000000 12 C 1.389210 0.000000 13 C 5.931443 5.380497 0.000000 14 C 7.266107 6.754469 1.386900 0.000000 15 C 8.282672 7.601675 2.400307 1.389328 0.000000 16 C 8.180222 7.306476 2.782383 2.415684 1.393653 17 C 7.028685 6.066251 2.420687 2.791293 2.406054 18 C 5.559592 4.493856 7.557059 8.667577 9.027036 19 O 6.729553 5.398925 6.048647 6.903819 6.826906 20 C 4.406781 3.625727 3.801242 4.816570 5.512252 21 N 4.499340 3.448381 4.455017 5.522524 6.029085 22 C 7.325543 6.011508 5.420006 6.084812 5.785660 23 H 3.629105 2.881571 2.608720 3.993520 4.792215 24 H 3.871050 3.409640 5.384413 6.637234 7.265348 25 H 3.396406 3.880118 6.324835 7.530544 8.481689 26 H 2.145493 3.390214 6.831934 8.064330 9.207773 27 H 1.083060 2.140378 6.505905 7.789007 8.857555 28 H 2.154441 1.081566 5.582998 6.915181 7.687718 29 H 5.186934 4.847018 1.084519 2.148593 3.386303 30 H 7.638929 7.299009 2.145107 1.083242 2.149700 31 H 9.303620 8.660150 3.382518 2.145439 1.084175 32 H 9.138361 8.193732 3.865808 3.395753 2.151171 33 H 7.210069 6.108306 3.396037 3.874362 3.395993 34 H 6.308825 5.328789 7.980160 8.993243 9.324103 35 H 6.177697 5.079613 8.330136 9.453478 9.731189 36 H 4.817114 3.926378 7.657774 8.842231 9.355626 37 H 7.033113 5.809003 4.507840 5.104396 4.860550 38 H 7.342648 6.006219 5.352729 6.048855 5.681757 39 H 8.390398 7.080164 6.203814 6.694563 6.221239 16 17 18 19 20 16 C 0.000000 17 C 1.383577 0.000000 18 C 8.359432 7.208341 0.000000 19 O 5.874591 4.846540 3.174618 0.000000 20 C 5.372607 4.494447 4.257035 3.994858 0.000000 21 N 5.621152 4.585567 3.221742 2.961108 1.170779 22 C 4.722973 3.833532 4.522195 1.393139 4.245211 23 H 4.575192 3.441844 5.787726 5.032091 2.966893 24 H 6.827026 5.620548 7.019114 6.711178 5.867598 25 H 8.404487 7.348202 8.260809 8.584714 6.740678 26 H 9.291246 8.250583 7.686498 8.744104 6.204915 27 H 8.832611 7.732397 5.578737 7.122040 4.539825 28 H 7.336529 6.104803 3.485794 4.692702 3.080181 29 H 3.866630 3.400793 7.481379 6.427839 3.581382 30 H 3.397883 3.874510 9.395885 7.823345 5.342101 31 H 2.148653 3.385785 9.987057 7.708795 6.434572 32 H 1.083452 2.140655 8.892119 6.157497 6.217614 33 H 2.153886 1.083229 6.848274 4.263280 4.801658 34 H 8.708280 7.664520 1.094875 3.486453 4.478331 35 H 8.950043 7.760120 1.094741 3.444621 5.242973 36 H 8.797072 7.612728 1.095759 4.074831 4.272027 37 H 3.935577 3.129891 4.850366 2.079908 3.543366 38 H 4.481945 3.489432 5.065471 2.068262 4.769003 39 H 5.126040 4.469769 5.140835 2.045450 5.100381 21 22 23 24 25 21 N 0.000000 22 C 3.467441 0.000000 23 H 3.214445 4.936281 0.000000 24 H 5.709654 6.809205 3.257366 0.000000 25 H 6.880404 8.803210 4.388176 2.476066 0.000000 26 H 6.486877 9.207857 4.854673 4.285480 2.475686 27 H 4.708149 7.815595 4.390247 4.954101 4.291405 28 H 2.710221 5.466229 3.251983 4.299121 4.961649 29 H 4.385800 6.008477 2.334344 5.134408 5.686963 30 H 6.192540 7.060525 4.664975 7.291130 7.877380 31 H 6.989303 6.603847 5.855588 8.290335 9.443522 32 H 6.353438 4.874464 5.536558 7.599091 9.318726 33 H 4.622312 3.187033 3.782962 5.547589 7.543196 34 H 3.546335 4.794490 6.462321 7.994702 9.168557 35 H 4.151353 4.829574 6.466408 7.296808 8.671053 36 H 3.396973 5.357251 5.696088 6.763142 7.714025 37 H 3.021000 1.101148 4.380020 6.697485 8.528842 38 H 4.015262 1.100396 4.779955 6.250006 8.414942 39 H 4.364445 1.096379 5.980301 7.864335 9.891640 26 27 28 29 30 26 H 0.000000 27 H 2.474086 0.000000 28 H 4.289045 2.476285 0.000000 29 H 5.950151 5.697989 5.133151 0.000000 30 H 8.253796 8.077169 7.491688 2.476208 0.000000 31 H 10.164896 9.848029 8.734685 4.282209 2.474332 32 H 10.296424 9.804937 8.177638 4.950009 4.290605 33 H 8.551604 7.957043 6.091375 4.285793 4.957569 34 H 8.439337 6.197364 4.269838 7.920585 9.675480 35 H 8.252673 6.267773 4.168789 8.309027 10.239556 36 H 6.905105 4.716716 2.914519 7.428734 9.497993 37 H 8.850359 7.492774 5.305724 5.118221 6.043547 38 H 9.106574 7.965264 5.625939 6.000729 7.087942 39 H 10.292146 8.841427 6.487207 6.869107 7.655191 31 32 33 34 35 31 H 0.000000 32 H 2.473698 0.000000 33 H 4.290832 2.484310 0.000000 34 H 10.225027 9.206824 7.353947 0.000000 35 H 10.699415 9.407773 7.268433 1.761686 0.000000 36 H 10.343052 9.429109 7.348122 1.762515 1.762962 37 H 5.680639 4.219109 2.760474 5.063351 5.365973 38 H 6.530090 4.580023 2.616546 5.519125 5.249764 39 H 6.914234 5.071562 3.806893 5.244575 5.364883 36 37 38 39 36 H 0.000000 37 H 5.562509 0.000000 38 H 5.833285 1.773718 0.000000 39 H 6.076103 1.774296 1.773398 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2822708 0.2151052 0.1491432 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2045.8708108600 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2045.8395428889 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46753349 A.U. after 5 cycles Convg = 0.2856D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12380326D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047025 0.000003754 -0.000028190 2 16 0.000206861 -0.000010701 -0.000161085 3 7 0.000074737 -0.000016766 -0.000137599 4 6 0.000056822 0.000041693 -0.000073589 5 6 0.000059089 0.000077680 -0.000063114 6 13 -0.000184437 -0.000139742 -0.000022932 7 8 0.000034113 0.000008303 -0.000043692 8 6 0.000115830 0.000007520 -0.000044537 9 6 0.000056927 0.000006055 -0.000002403 10 6 -0.000074944 -0.000002699 0.000063969 11 6 -0.000137519 -0.000005900 0.000078328 12 6 -0.000067729 -0.000003153 0.000030103 13 6 0.000068587 0.000195664 0.000042800 14 6 0.000074563 0.000258123 0.000087604 15 6 0.000074451 0.000203927 0.000025788 16 6 0.000064538 0.000081844 -0.000085982 17 6 0.000057513 0.000016665 -0.000133098 18 6 -0.000130511 0.000106876 -0.000080225 19 8 -0.000320377 -0.000250886 0.000087295 20 6 0.000195983 -0.000176978 0.000087525 21 7 0.000098861 -0.000170096 0.000035097 22 6 -0.000282489 -0.000268279 0.000269928 23 1 0.000004214 0.000006976 -0.000002073 24 1 0.000017154 0.000000759 -0.000008185 25 1 0.000009261 0.000000454 -0.000001685 26 1 -0.000010784 -0.000000538 0.000008707 27 1 -0.000019552 -0.000000619 0.000011473 28 1 -0.000009054 -0.000000590 0.000003861 29 1 0.000005928 0.000020951 0.000007775 30 1 0.000007033 0.000030093 0.000014004 31 1 0.000006769 0.000021599 0.000005359 32 1 0.000005532 0.000003004 -0.000011383 33 1 0.000004114 -0.000007136 -0.000018437 34 1 -0.000013950 0.000007140 -0.000005678 35 1 -0.000018453 0.000013961 -0.000008730 36 1 -0.000002979 0.000014321 -0.000009970 37 1 -0.000008961 -0.000030568 0.000025361 38 1 -0.000033286 -0.000016388 0.000021184 39 1 -0.000030879 -0.000026320 0.000036426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320377 RMS 0.000092943 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000032 Magnitude of corrector gradient = 0.0010040077 Magnitude of analytic gradient = 0.0010053366 Magnitude of difference = 0.0000057485 Angle between gradients (degrees)= 0.3190 Pt 97 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17238 NET REACTION COORDINATE UP TO THIS POINT = 9.64940 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.876020 -1.396160 -0.621248 2 16 0 1.199046 -0.023800 -1.562730 3 7 0 -0.468319 -0.012015 -1.265541 4 6 0 -0.983042 -0.765114 -0.367644 5 6 0 -2.412698 -0.764607 -0.088273 6 13 0 1.208951 2.496369 0.442143 7 8 0 1.744217 1.222708 -0.867044 8 6 0 1.807073 -2.649864 -1.222006 9 6 0 2.323158 -3.747425 -0.548664 10 6 0 2.909530 -3.578784 0.701656 11 6 0 2.979711 -2.318542 1.283129 12 6 0 2.460283 -1.211784 0.623477 13 6 0 -2.893378 -1.617813 0.906807 14 6 0 -4.251352 -1.666204 1.184416 15 6 0 -5.128066 -0.856571 0.473008 16 6 0 -4.651167 0.007880 -0.510657 17 6 0 -3.297863 0.056171 -0.794393 18 6 0 2.885391 3.239926 1.089805 19 8 0 0.036389 3.523907 -0.282046 20 6 0 -0.156043 0.559661 2.388417 21 7 0 0.365558 1.315675 1.662373 22 6 0 -1.292651 3.307286 -0.639260 23 1 0 -0.380111 -1.457101 0.226865 24 1 0 1.356922 -2.768048 -2.202530 25 1 0 2.275826 -4.729622 -1.003068 26 1 0 3.319364 -4.436120 1.222679 27 1 0 3.437999 -2.191312 2.256175 28 1 0 2.505226 -0.227949 1.070421 29 1 0 -2.197561 -2.228015 1.472205 30 1 0 -4.623807 -2.327788 1.957087 31 1 0 -6.190074 -0.892938 0.688097 32 1 0 -5.339988 0.642897 -1.054855 33 1 0 -2.907728 0.722467 -1.554136 34 1 0 2.720415 3.956544 1.900969 35 1 0 3.423626 3.768775 0.296646 36 1 0 3.556918 2.464643 1.475410 37 1 0 -1.822909 2.665344 0.081362 38 1 0 -1.372513 2.828073 -1.626592 39 1 0 -1.826743 4.263500 -0.689389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796678 0.000000 3 N 2.797658 1.693685 0.000000 4 C 2.938838 2.596014 1.279967 0.000000 5 C 4.367610 3.970833 2.394360 1.456696 0.000000 6 Al 4.089934 3.220383 3.467191 4.012214 4.902208 7 O 2.633678 1.528062 2.564889 3.411566 4.672884 8 C 1.391919 2.716984 3.483899 3.473753 4.758783 9 C 2.394504 4.019619 4.718002 4.456221 5.615825 10 C 2.753556 4.548748 5.291651 4.920595 6.072041 11 C 2.386541 4.066390 4.868747 4.565261 5.776983 12 C 1.387335 2.789538 3.685721 3.610861 4.944946 13 C 5.013107 5.038594 3.630233 2.449633 1.396137 14 C 6.393593 6.320692 4.801038 3.728633 2.411072 15 C 7.109555 6.698514 5.044707 4.230400 2.774297 16 C 6.677404 5.944144 4.250466 3.751415 2.405387 17 C 5.376644 4.562776 2.869311 2.492994 1.398499 18 C 5.043791 4.531182 5.231649 5.755804 6.744916 19 O 5.263683 3.946917 3.704692 4.409339 4.942360 20 C 4.124633 4.217613 3.711568 3.167780 3.602800 21 N 3.853630 3.590291 3.321264 3.204587 3.887292 22 C 5.671261 4.261161 3.476998 4.093175 4.258921 23 H 2.411045 2.784015 2.079261 1.093532 2.170315 24 H 2.156847 2.822262 3.435865 3.585245 4.763810 25 H 3.378994 4.859777 5.463976 5.171199 6.208095 26 H 3.837274 5.632301 6.333284 5.875041 6.932181 27 H 3.369216 4.929002 5.693079 5.335174 6.462398 28 H 2.149967 2.946399 3.787521 3.811114 5.080998 29 H 4.654953 5.060271 3.923798 2.645786 2.150103 30 H 7.054324 7.183529 5.745974 4.593636 3.393529 31 H 8.187153 7.773077 6.109927 5.314519 3.858470 32 H 7.511094 6.592525 4.920006 4.630090 3.388861 33 H 5.314423 4.174036 2.563877 2.706487 2.145972 34 H 5.977125 5.491349 5.995354 6.415315 7.252255 35 H 5.469384 4.773852 5.646418 6.357370 7.400161 36 H 4.703955 4.580634 5.463441 5.868511 6.964874 37 H 5.538190 4.366549 3.288969 3.560201 3.484421 38 H 5.422899 3.840596 3.002337 3.827223 4.044226 39 H 6.763641 5.319687 4.522974 5.109042 5.097700 6 7 8 9 10 6 Al 0.000000 7 O 1.903337 0.000000 8 C 5.441586 3.889315 0.000000 9 C 6.419355 5.013858 1.387218 0.000000 10 C 6.314016 5.183928 2.403909 1.391249 0.000000 11 C 5.198674 4.323210 2.785778 2.414174 1.389693 12 C 3.917793 2.942984 2.429108 2.796819 2.410524 13 C 5.828508 5.720349 5.262245 5.819441 6.128722 14 C 6.906004 6.964276 6.592646 7.110502 7.427601 15 C 7.169446 7.303931 7.361056 8.057394 8.489151 16 C 6.437498 6.519490 7.019864 7.921172 8.455649 17 C 5.272093 5.175775 5.793605 6.791436 7.347298 18 C 1.944941 3.033266 6.418479 7.198872 6.829791 19 O 1.719066 2.924793 6.491094 7.627101 7.724690 20 C 3.066273 3.827355 5.214407 5.772684 5.419375 21 N 1.895866 2.882237 5.111077 5.861388 5.599152 22 C 2.843420 3.690517 6.740588 7.927877 8.177674 23 H 4.266308 3.590373 2.881960 3.626940 3.943185 24 H 5.893240 4.226068 1.085371 2.151293 3.391486 25 H 7.445924 5.977570 2.143141 1.083251 2.152229 26 H 7.288516 6.234611 3.384408 2.145783 1.083722 27 H 5.498520 4.927366 3.868842 3.395804 2.149625 28 H 3.081715 2.537186 3.407097 3.878311 3.395224 29 H 5.914825 5.737351 4.844980 5.179712 5.338605 30 H 7.719366 7.818789 7.180988 7.520271 7.739009 31 H 8.142080 8.357475 8.407714 9.063818 9.487715 32 H 6.968857 7.110373 7.870877 8.846184 9.431992 33 H 4.907026 4.728945 5.806227 6.953637 7.578248 34 H 2.558282 4.011074 7.364224 8.093804 7.632515 35 H 2.558314 3.264513 6.791059 7.643222 7.376649 36 H 2.565462 3.211757 6.041208 6.648972 6.127056 37 H 3.057924 3.962961 6.567114 7.662272 7.859382 38 H 3.324704 3.587216 6.346752 7.619521 8.050122 39 H 3.690333 4.693583 7.828340 9.023104 9.266537 11 12 13 14 15 11 C 0.000000 12 C 1.389194 0.000000 13 C 5.926704 5.376506 0.000000 14 C 7.261100 6.750348 1.386904 0.000000 15 C 8.278268 7.598148 2.400313 1.389329 0.000000 16 C 8.176809 7.303872 2.782427 2.415716 1.393666 17 C 7.025902 6.064182 2.420726 2.791309 2.406045 18 C 5.562628 4.496209 7.551509 8.660956 9.020933 19 O 6.726598 5.396480 6.036074 6.890028 6.813978 20 C 4.397575 3.619142 3.798626 4.814109 5.513213 21 N 4.492789 3.443141 4.449370 5.516875 6.026040 22 C 7.321107 6.008412 5.404559 6.067562 5.769338 23 H 3.625766 2.878423 2.608574 3.993387 4.792108 24 H 3.871088 3.409644 5.390368 6.643659 7.270992 25 H 3.396389 3.880059 6.328637 7.534830 8.485101 26 H 2.145496 3.390193 6.829407 8.061615 9.205121 27 H 1.083067 2.140353 6.498926 7.781422 8.850916 28 H 2.154288 1.081531 5.577044 6.908902 7.682397 29 H 5.181515 4.842373 1.084520 2.148607 3.386313 30 H 7.633334 7.294403 2.145119 1.083253 2.149709 31 H 9.298998 8.656472 3.382526 2.145440 1.084180 32 H 9.135299 8.191512 3.865854 3.395793 2.151205 33 H 7.208311 6.107279 3.396079 3.874370 3.395965 34 H 6.310758 5.330222 7.973487 8.985226 9.316857 35 H 6.182688 5.083386 8.324192 9.446291 9.724010 36 H 4.821721 3.929950 7.654807 8.838419 9.352231 37 H 7.024851 5.802736 4.491402 5.086882 4.845754 38 H 7.341389 6.006129 5.338262 6.032247 5.664724 39 H 8.385470 7.076789 6.186711 6.674673 6.202018 16 17 18 19 20 16 C 0.000000 17 C 1.383572 0.000000 18 C 8.355076 7.205493 0.000000 19 O 5.864119 4.837864 3.174812 0.000000 20 C 5.377288 4.500535 4.256822 3.994391 0.000000 21 N 5.621380 4.587233 3.221822 2.960643 1.170797 22 C 4.709803 3.822916 4.522194 1.393153 4.243602 23 H 4.575153 3.441836 5.785346 5.024231 2.964766 24 H 6.831204 5.623707 7.019361 6.709751 5.868518 25 H 8.406522 7.349378 8.262286 8.582289 6.737408 26 H 9.288862 8.248452 7.689451 8.740947 6.196388 27 H 8.827594 7.728453 5.582485 7.118796 4.527967 28 H 7.332761 6.101975 3.488704 4.690495 3.072425 29 H 3.866672 3.400830 7.475361 6.415025 3.574686 30 H 3.397919 3.874537 9.388273 7.808552 5.337070 31 H 2.148655 3.385775 9.980281 7.695358 6.435111 32 H 1.083454 2.140646 8.888250 6.148405 6.223852 33 H 2.153848 1.083219 6.847500 4.258416 4.810613 34 H 8.703339 7.661433 1.094873 3.486649 4.477771 35 H 8.944180 7.755785 1.094751 3.445028 5.242895 36 H 8.795044 7.611883 1.095766 4.074901 4.271840 37 H 3.925766 3.122534 4.849247 2.079949 3.540459 38 H 4.466360 3.476056 5.067365 2.068090 4.769255 39 H 5.110735 4.458344 5.139790 2.045529 5.097308 21 22 23 24 25 21 N 0.000000 22 C 3.466077 0.000000 23 H 3.210138 4.927706 0.000000 24 H 5.709384 6.809827 3.261568 0.000000 25 H 6.877449 8.801038 4.390459 2.476058 0.000000 26 H 6.480852 9.203143 4.853073 4.285522 2.475695 27 H 4.700155 7.810070 4.385788 4.954146 4.291425 28 H 2.703953 5.463037 3.247702 4.299175 4.961555 29 H 4.377612 5.993056 2.334161 5.140979 5.691766 30 H 6.185099 7.042136 4.664839 7.298312 7.882655 31 H 6.985950 6.586996 5.855483 8.296319 9.447308 32 H 6.355251 4.863396 5.536531 7.602652 9.320261 33 H 4.627335 3.182258 3.783031 5.548995 7.543087 34 H 3.546332 4.793642 6.459368 7.994870 9.169545 35 H 4.151468 4.830338 6.463982 7.297068 8.673491 36 H 3.397037 5.357257 5.695536 6.763747 7.716313 37 H 3.018376 1.101163 4.370056 6.696957 8.524150 38 H 4.015661 1.100385 4.773142 6.252847 8.415338 39 H 4.361954 1.096408 5.971393 7.865620 9.889676 26 27 28 29 30 26 H 0.000000 27 H 2.474136 0.000000 28 H 4.288905 2.476060 0.000000 29 H 5.947643 5.689947 5.126198 0.000000 30 H 8.250963 8.068507 7.484558 2.476234 0.000000 31 H 10.162152 9.840957 8.729068 4.282221 2.474333 32 H 10.294074 9.800446 8.174506 4.950053 4.290651 33 H 8.549759 7.954674 6.090292 4.285840 4.957587 34 H 8.441305 6.199777 4.271546 7.913224 9.666105 35 H 8.257645 6.273962 4.173247 8.303083 10.231634 36 H 6.909474 4.722463 2.918925 7.425300 9.493349 37 H 8.841740 7.482920 5.299258 5.100958 6.024511 38 H 9.104975 7.963112 5.625835 5.987260 7.070825 39 H 10.286973 8.835070 6.483518 6.851990 7.633641 31 32 33 34 35 31 H 0.000000 32 H 2.473726 0.000000 33 H 4.290797 2.484251 0.000000 34 H 10.216915 9.202568 7.353435 0.000000 35 H 10.691493 9.402053 7.265771 1.761708 0.000000 36 H 10.339104 9.427404 7.348808 1.762557 1.762956 37 H 5.665829 4.213208 2.761604 5.061617 5.365636 38 H 6.512496 4.565384 2.606859 5.519891 5.252306 39 H 6.893836 5.058183 3.802004 5.242215 5.365016 36 37 38 39 36 H 0.000000 37 H 5.561133 0.000000 38 H 5.835563 1.773822 0.000000 39 H 6.075035 1.774310 1.773450 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2825435 0.2151445 0.1492966 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2046.2527028947 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2046.2214015498 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46758251 A.U. after 9 cycles Convg = 0.5581D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12485717D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049044 0.000000980 -0.000021005 2 16 0.000202902 -0.000009813 -0.000143390 3 7 0.000073506 -0.000020399 -0.000126425 4 6 0.000057586 0.000042468 -0.000067593 5 6 0.000053842 0.000069560 -0.000056175 6 13 -0.000183551 -0.000123973 -0.000023648 7 8 0.000035538 0.000005212 -0.000033183 8 6 0.000102674 0.000004112 -0.000039119 9 6 0.000049444 0.000003382 0.000001832 10 6 -0.000070614 -0.000008415 0.000048774 11 6 -0.000119139 -0.000009725 0.000066006 12 6 -0.000051959 -0.000010599 0.000019853 13 6 0.000068571 0.000202414 0.000042760 14 6 0.000071589 0.000259409 0.000089833 15 6 0.000074458 0.000204172 0.000018162 16 6 0.000061002 0.000067922 -0.000086617 17 6 0.000055026 0.000009451 -0.000132507 18 6 -0.000128710 0.000108604 -0.000076727 19 8 -0.000319465 -0.000247545 0.000078773 20 6 0.000188330 -0.000156231 0.000060058 21 7 0.000083299 -0.000173813 0.000042762 22 6 -0.000271622 -0.000258748 0.000274181 23 1 0.000002806 0.000009339 -0.000001848 24 1 0.000017144 0.000000909 -0.000002991 25 1 0.000008031 0.000000796 -0.000000361 26 1 -0.000011273 0.000000322 0.000005339 27 1 -0.000019280 -0.000001476 0.000005048 28 1 -0.000010508 0.000001454 0.000003046 29 1 0.000005136 0.000023189 0.000006485 30 1 0.000009294 0.000035291 0.000009280 31 1 0.000008399 0.000022138 0.000003611 32 1 0.000005334 0.000000483 -0.000010524 33 1 0.000005297 -0.000004374 -0.000013801 34 1 -0.000013782 0.000007288 -0.000005505 35 1 -0.000020640 0.000011321 -0.000005062 36 1 -0.000006895 0.000018885 -0.000010896 37 1 0.000001430 -0.000019921 0.000013800 38 1 -0.000042384 -0.000027827 0.000028750 39 1 -0.000019859 -0.000036242 0.000039022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319465 RMS 0.000090101 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.876026 -1.396185 -0.621235 2 16 0 1.199055 -0.023800 -1.562685 3 7 0 -0.468308 -0.012030 -1.265510 4 6 0 -0.983034 -0.765097 -0.367592 5 6 0 -2.412696 -0.764602 -0.088260 6 13 0 1.208947 2.496402 0.442142 7 8 0 1.744241 1.222687 -0.866974 8 6 0 1.806975 -2.649891 -1.221972 9 6 0 2.323077 -3.747465 -0.548672 10 6 0 2.909578 -3.578830 0.701576 11 6 0 2.979860 -2.318586 1.283029 12 6 0 2.460403 -1.211816 0.623426 13 6 0 -2.893380 -1.617742 0.906857 14 6 0 -4.251354 -1.666117 1.184454 15 6 0 -5.128067 -0.856553 0.472972 16 6 0 -4.651163 0.007833 -0.510731 17 6 0 -3.297853 0.056146 -0.794422 18 6 0 2.885344 3.239996 1.089837 19 8 0 0.036400 3.523889 -0.282125 20 6 0 -0.156158 0.559684 2.388301 21 7 0 0.365520 1.315715 1.662348 22 6 0 -1.292669 3.307225 -0.639154 23 1 0 -0.380106 -1.457037 0.226967 24 1 0 1.356732 -2.768066 -2.202446 25 1 0 2.275661 -4.729665 -1.003053 26 1 0 3.319429 -4.436176 1.222561 27 1 0 3.438237 -2.191369 2.256025 28 1 0 2.505371 -0.227973 1.070358 29 1 0 -2.197563 -2.227897 1.472300 30 1 0 -4.623809 -2.327631 1.957171 31 1 0 -6.190076 -0.892910 0.688042 32 1 0 -5.339986 0.642814 -1.054966 33 1 0 -2.907688 0.722488 -1.554105 34 1 0 2.720333 3.956647 1.900964 35 1 0 3.423599 3.768812 0.296680 36 1 0 3.556857 2.464743 1.475499 37 1 0 -1.822891 2.665620 0.081756 38 1 0 -1.372744 2.827554 -1.626250 39 1 0 -1.826658 4.263446 -0.689592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796680 0.000000 3 N 2.797655 1.693680 0.000000 4 C 2.938848 2.596013 1.279965 0.000000 5 C 4.367619 3.970827 2.394354 1.456695 0.000000 6 Al 4.089987 3.220380 3.467202 4.012209 4.902221 7 O 2.633676 1.528062 2.564904 3.411554 4.672884 8 C 1.391916 2.716985 3.483836 3.473696 4.758702 9 C 2.394501 4.019618 4.717961 4.456196 5.615782 10 C 2.753543 4.548737 5.291654 4.920635 6.072095 11 C 2.386524 4.066374 4.868790 4.565348 5.777107 12 C 1.387325 2.789527 3.685772 3.610947 4.945058 13 C 5.013121 5.038583 3.630216 2.449622 1.396124 14 C 6.393603 6.320676 4.801017 3.728619 2.411056 15 C 7.109557 6.698497 5.044690 4.230391 2.774288 16 C 6.677400 5.944128 4.250455 3.751410 2.405384 17 C 5.376641 4.562762 2.869302 2.492992 1.398497 18 C 5.043874 4.531204 5.231665 5.755799 6.744920 19 O 5.263682 3.946860 3.704659 4.409303 4.942349 20 C 4.124621 4.217505 3.711419 3.167604 3.602645 21 N 3.853671 3.590254 3.321224 3.204533 3.887265 22 C 5.671244 4.261142 3.476974 4.093095 4.258840 23 H 2.411075 2.784022 2.079258 1.093528 2.170313 24 H 2.156838 2.822260 3.435747 3.585120 4.763638 25 H 3.378991 4.859777 5.463911 5.171141 6.208000 26 H 3.837258 5.632286 6.333287 5.875083 6.932242 27 H 3.369191 4.928980 5.693138 5.335285 6.462566 28 H 2.149949 2.946365 3.787569 3.811190 5.081117 29 H 4.654972 5.060257 3.923773 2.645764 2.150084 30 H 7.054333 7.183507 5.745944 4.593612 3.393503 31 H 8.187153 7.773055 6.109905 5.314506 3.858458 32 H 7.511089 6.592512 4.920000 4.630089 3.388858 33 H 5.314408 4.174010 2.563860 2.706476 2.145962 34 H 5.977220 5.491367 5.995364 6.415305 7.252254 35 H 5.469437 4.773859 5.646427 6.357358 7.400159 36 H 4.704067 4.580681 5.463468 5.868514 6.964881 37 H 5.538451 4.366844 3.289351 3.560490 3.484709 38 H 5.422594 3.840366 3.001895 3.826648 4.043575 39 H 6.763576 5.319559 4.522885 5.108975 5.097676 6 7 8 9 10 6 Al 0.000000 7 O 1.903332 0.000000 8 C 5.441621 3.889321 0.000000 9 C 6.419413 5.013859 1.387214 0.000000 10 C 6.314103 5.183911 2.403892 1.391237 0.000000 11 C 5.198782 4.323180 2.785759 2.414163 1.389692 12 C 3.917893 2.942955 2.429098 2.796817 2.410523 13 C 5.828485 5.720319 5.262184 5.819425 6.128812 14 C 6.905974 6.964246 6.592575 7.110477 7.427692 15 C 7.169449 7.303925 7.360958 8.057337 8.489217 16 C 6.437533 6.519507 7.019751 7.921094 8.455688 17 C 5.272114 5.175789 5.793504 6.791369 7.347330 18 C 1.944929 3.033276 6.418575 7.198991 6.829915 19 O 1.719058 2.924774 6.491056 7.627092 7.724730 20 C 3.066255 3.827258 5.214339 5.772690 5.419510 21 N 1.895862 2.882186 5.111078 5.861436 5.599276 22 C 2.843364 3.690532 6.740526 7.927828 8.177665 23 H 4.266271 3.590332 2.881952 3.626965 3.943258 24 H 5.893242 4.226081 1.085363 2.151281 3.391461 25 H 7.445972 5.977576 2.143141 1.083249 2.152215 26 H 7.288610 6.234590 3.384387 2.145765 1.083718 27 H 5.498646 4.927325 3.868814 3.395783 2.149615 28 H 3.081816 2.537123 3.407083 3.878313 3.395236 29 H 5.914772 5.737295 4.844946 5.179730 5.338720 30 H 7.719303 7.818735 7.180931 7.520266 7.739118 31 H 8.142078 8.357465 8.407613 9.063758 9.487785 32 H 6.968905 7.110406 7.870758 8.846096 9.432021 33 H 4.906980 4.728931 5.806142 6.953580 7.578259 34 H 2.558274 4.011081 7.364326 8.093940 7.632678 35 H 2.558294 3.264518 6.791135 7.643309 7.376720 36 H 2.565446 3.211769 6.041350 6.649135 6.127210 37 H 3.057868 3.963153 6.567365 7.662516 7.859619 38 H 3.324610 3.587157 6.346373 7.619129 8.049771 39 H 3.690279 4.693506 7.828214 9.023018 9.266530 11 12 13 14 15 11 C 0.000000 12 C 1.389191 0.000000 13 C 5.926857 5.376626 0.000000 14 C 7.261260 6.750469 1.386901 0.000000 15 C 8.278418 7.598272 2.400310 1.389326 0.000000 16 C 8.176938 7.303987 2.782418 2.415700 1.393654 17 C 7.026011 6.064283 2.420713 2.791291 2.406032 18 C 5.562742 4.496304 7.551475 8.660910 9.020920 19 O 6.726677 5.396547 6.036031 6.889982 6.813969 20 C 4.397803 3.619308 3.798454 4.813946 5.513084 21 N 4.492973 3.443299 4.449311 5.516813 6.026016 22 C 7.321137 6.008444 5.404418 6.067412 5.769242 23 H 3.625866 2.878508 2.608567 3.993377 4.792101 24 H 3.871061 3.409627 5.390219 6.643495 7.270789 25 H 3.396376 3.880055 6.328570 7.534749 8.484977 26 H 2.145495 3.390190 6.829513 8.061728 9.205204 27 H 1.083059 2.140342 6.499130 7.781644 8.851135 28 H 2.154305 1.081535 5.577159 6.909024 7.682536 29 H 5.181675 4.842485 1.084517 2.148607 3.386310 30 H 7.633500 7.294517 2.145107 1.083243 2.149696 31 H 9.299155 8.656597 3.382523 2.145440 1.084177 32 H 9.135422 8.191625 3.865843 3.395774 2.151187 33 H 7.208375 6.107337 3.396059 3.874348 3.395953 34 H 6.310923 5.330354 7.973446 8.985170 9.316837 35 H 6.182734 5.083420 8.324152 9.446242 9.723994 36 H 4.821847 3.930054 7.654776 8.838375 9.352218 37 H 7.025083 5.802976 4.491540 5.086975 4.845920 38 H 7.341105 6.005878 5.337567 6.031545 5.664082 39 H 8.385523 7.076822 6.186673 6.674647 6.202036 16 17 18 19 20 16 C 0.000000 17 C 1.383569 0.000000 18 C 8.355096 7.205502 0.000000 19 O 5.864142 4.837865 3.174800 0.000000 20 C 5.377174 4.500392 4.256855 3.994342 0.000000 21 N 5.621382 4.587214 3.221823 2.960629 1.170785 22 C 4.709773 3.822877 4.522137 1.393140 4.243362 23 H 4.575147 3.441831 5.785312 5.024170 2.964571 24 H 6.830983 5.623510 7.019444 6.709666 5.868366 25 H 8.406376 7.349256 8.262409 8.582260 6.737376 26 H 9.288911 8.248491 7.689582 8.740996 6.196554 27 H 8.827787 7.728613 5.582599 7.118910 4.528296 28 H 7.332900 6.102093 3.488778 4.690576 3.072639 29 H 3.866659 3.400811 7.475298 6.414955 3.574493 30 H 3.397893 3.874508 9.388191 7.808475 5.336888 31 H 2.148638 3.385758 9.980261 7.695345 6.434989 32 H 1.083452 2.140647 8.888284 6.148447 6.223750 33 H 2.153849 1.083216 6.847444 4.258337 4.810404 34 H 8.703353 7.661434 1.094872 3.486639 4.477840 35 H 8.944196 7.755791 1.094743 3.445013 5.242903 36 H 8.795061 7.611894 1.095757 4.074880 4.271877 37 H 3.926066 3.122908 4.849084 2.079904 3.540214 38 H 4.465785 3.475440 5.067401 2.068149 4.768641 39 H 5.110778 4.458338 5.139726 2.045473 5.097239 21 22 23 24 25 21 N 0.000000 22 C 3.465922 0.000000 23 H 3.210052 4.927589 0.000000 24 H 5.709326 6.809726 3.261511 0.000000 25 H 6.877472 8.800966 4.390460 2.476054 0.000000 26 H 6.480991 9.203135 4.853147 4.285492 2.475671 27 H 4.700392 7.810127 4.385894 4.954110 4.291401 28 H 2.704143 5.463073 3.247751 4.299150 4.961555 29 H 4.377522 5.992883 2.334144 5.140871 5.691744 30 H 6.185006 7.041946 4.664820 7.298169 7.882599 31 H 6.985924 6.586894 5.855474 8.296110 9.447179 32 H 6.355264 4.863410 5.536527 7.602424 9.320102 33 H 4.627242 3.182183 3.783017 5.548837 7.542992 34 H 3.546351 4.793552 6.459332 7.994945 9.169682 35 H 4.151455 4.830324 6.463941 7.297146 8.673590 36 H 3.397030 5.357186 5.695513 6.763883 7.716488 37 H 3.018221 1.101138 4.370242 6.697203 8.524387 38 H 4.015232 1.100388 4.772574 6.252440 8.414914 39 H 4.361924 1.096379 5.971308 7.865422 9.889556 26 27 28 29 30 26 H 0.000000 27 H 2.474131 0.000000 28 H 4.288919 2.476079 0.000000 29 H 5.947779 5.690150 5.126289 0.000000 30 H 8.251100 8.068734 7.484665 2.476230 0.000000 31 H 10.162241 9.841188 8.729210 4.282220 2.474329 32 H 10.294112 9.800635 8.174649 4.950038 4.290620 33 H 8.549776 7.954773 6.090352 4.285811 4.957555 34 H 8.441483 6.199964 4.271670 7.913156 9.666009 35 H 8.257720 6.273994 4.173249 8.303015 10.231550 36 H 6.909633 4.722570 2.918986 7.425243 9.493269 37 H 8.841968 7.483132 5.299440 5.101029 6.024523 38 H 9.104613 7.962863 5.625630 5.986562 7.070096 39 H 10.286981 8.835181 6.483575 6.851925 7.633590 31 32 33 34 35 31 H 0.000000 32 H 2.473697 0.000000 33 H 4.290781 2.484263 0.000000 34 H 10.216886 9.202595 7.353360 0.000000 35 H 10.691471 9.402086 7.265719 1.761702 0.000000 36 H 10.339082 9.427433 7.348761 1.762547 1.762943 37 H 5.665953 4.213530 2.761990 5.061339 5.365527 38 H 6.511872 4.564916 2.606254 5.519907 5.252478 39 H 6.893859 5.058255 3.801893 5.242159 5.364941 36 37 38 39 36 H 0.000000 37 H 5.560986 0.000000 38 H 5.835533 1.773736 0.000000 39 H 6.074964 1.774272 1.773458 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2825454 0.2151452 0.1492956 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2046.2586805553 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2046.2273790013 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46758255 A.U. after 5 cycles Convg = 0.6282D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12482201D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045986 0.000001351 -0.000026798 2 16 0.000203586 -0.000010223 -0.000145447 3 7 0.000073774 -0.000018745 -0.000130482 4 6 0.000056386 0.000043011 -0.000066179 5 6 0.000057602 0.000076508 -0.000059372 6 13 -0.000179975 -0.000129057 -0.000022869 7 8 0.000036258 0.000005949 -0.000033621 8 6 0.000103109 0.000004695 -0.000039997 9 6 0.000047426 0.000002034 -0.000003908 10 6 -0.000067856 -0.000007143 0.000055308 11 6 -0.000119410 -0.000009957 0.000066565 12 6 -0.000054143 -0.000006079 0.000024959 13 6 0.000066586 0.000197290 0.000046971 14 6 0.000071805 0.000259088 0.000088765 15 6 0.000072227 0.000199627 0.000021689 16 6 0.000062901 0.000075221 -0.000090759 17 6 0.000056866 0.000013166 -0.000131400 18 6 -0.000131651 0.000110774 -0.000074837 19 8 -0.000312189 -0.000248262 0.000072844 20 6 0.000178801 -0.000171596 0.000076059 21 7 0.000092559 -0.000159068 0.000029232 22 6 -0.000274582 -0.000270138 0.000273038 23 1 0.000003959 0.000007740 -0.000001105 24 1 0.000014899 0.000000565 -0.000007777 25 1 0.000007590 -0.000000110 -0.000001792 26 1 -0.000009827 -0.000001026 0.000007639 27 1 -0.000016811 -0.000000998 0.000010530 28 1 -0.000007517 -0.000001007 0.000003287 29 1 0.000005618 0.000021331 0.000008215 30 1 0.000006825 0.000030550 0.000013969 31 1 0.000006431 0.000021035 0.000004730 32 1 0.000005394 0.000002210 -0.000011940 33 1 0.000004562 -0.000005682 -0.000018789 34 1 -0.000014187 0.000007676 -0.000005462 35 1 -0.000017970 0.000014055 -0.000008377 36 1 -0.000003046 0.000014494 -0.000008927 37 1 -0.000007617 -0.000027303 0.000028211 38 1 -0.000032783 -0.000019198 0.000024095 39 1 -0.000031584 -0.000022780 0.000033732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312189 RMS 0.000090236 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000029 Magnitude of corrector gradient = 0.0009748009 Magnitude of analytic gradient = 0.0009760557 Magnitude of difference = 0.0000118521 Angle between gradients (degrees)= 0.6923 Pt 98 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.876027 -1.396203 -0.621228 2 16 0 1.199062 -0.023799 -1.562655 3 7 0 -0.468301 -0.012042 -1.265493 4 6 0 -0.983027 -0.765076 -0.367547 5 6 0 -2.412694 -0.764587 -0.088241 6 13 0 1.208948 2.496423 0.442139 7 8 0 1.744263 1.222672 -0.866924 8 6 0 1.806896 -2.649911 -1.221951 9 6 0 2.323016 -3.747495 -0.548682 10 6 0 2.909618 -3.578867 0.701519 11 6 0 2.979975 -2.318621 1.282960 12 6 0 2.460495 -1.211841 0.623391 13 6 0 -2.893385 -1.617693 0.906901 14 6 0 -4.251362 -1.666064 1.184481 15 6 0 -5.128072 -0.856546 0.472945 16 6 0 -4.651161 0.007805 -0.510784 17 6 0 -3.297844 0.056130 -0.794444 18 6 0 2.885318 3.240048 1.089864 19 8 0 0.036410 3.523876 -0.282192 20 6 0 -0.156243 0.559700 2.388227 21 7 0 0.365484 1.315749 1.662327 22 6 0 -1.292693 3.307182 -0.639077 23 1 0 -0.380099 -1.456979 0.227055 24 1 0 1.356580 -2.768080 -2.202393 25 1 0 2.275535 -4.729698 -1.003052 26 1 0 3.319488 -4.436219 1.222479 27 1 0 3.438429 -2.191411 2.255922 28 1 0 2.505516 -0.227994 1.070311 29 1 0 -2.197571 -2.227818 1.472379 30 1 0 -4.623823 -2.327547 1.957221 31 1 0 -6.190085 -0.892909 0.687995 32 1 0 -5.339981 0.642757 -1.055055 33 1 0 -2.907669 0.722471 -1.554125 34 1 0 2.720275 3.956715 1.900971 35 1 0 3.423591 3.768852 0.296711 36 1 0 3.556829 2.464811 1.475564 37 1 0 -1.822887 2.665778 0.082031 38 1 0 -1.372858 2.827270 -1.626048 39 1 0 -1.826641 4.263417 -0.689717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796680 0.000000 3 N 2.797652 1.693678 0.000000 4 C 2.938855 2.596014 1.279966 0.000000 5 C 4.367624 3.970824 2.394350 1.456695 0.000000 6 Al 4.090023 3.220375 3.467214 4.012197 4.902222 7 O 2.633673 1.528062 2.564920 3.411543 4.672883 8 C 1.391916 2.716985 3.483787 3.473656 4.758643 9 C 2.394501 4.019617 4.717932 4.456182 5.615754 10 C 2.753541 4.548735 5.291665 4.920671 6.072141 11 C 2.386522 4.066372 4.868833 4.565420 5.777205 12 C 1.387324 2.789525 3.685817 3.611011 4.945141 13 C 5.013136 5.038584 3.630213 2.449621 1.396123 14 C 6.393615 6.320674 4.801012 3.728617 2.411054 15 C 7.109561 6.698490 5.044683 4.230389 2.774287 16 C 6.677396 5.944118 4.250447 3.751409 2.405383 17 C 5.376637 4.562752 2.869295 2.492990 1.398497 18 C 5.043940 4.531226 5.231688 5.755793 6.744921 19 O 5.263679 3.946814 3.704636 4.409268 4.942332 20 C 4.124621 4.217438 3.711326 3.167474 3.602526 21 N 3.853706 3.590229 3.321198 3.204481 3.887230 22 C 5.671238 4.261136 3.476962 4.093032 4.258771 23 H 2.411095 2.784028 2.079260 1.093528 2.170313 24 H 2.156838 2.822260 3.435654 3.585031 4.763512 25 H 3.378991 4.859777 5.463862 5.171104 6.207936 26 H 3.837256 5.632284 6.333301 5.875127 6.932300 27 H 3.369191 4.928979 5.693203 5.335381 6.462705 28 H 2.149946 2.946357 3.787638 3.811275 5.081236 29 H 4.654995 5.060262 3.923772 2.645763 2.150083 30 H 7.054349 7.183507 5.745939 4.593610 3.393501 31 H 8.187156 7.773048 6.109898 5.314505 3.858457 32 H 7.511082 6.592499 4.919991 4.630088 3.388858 33 H 5.314398 4.173995 2.563851 2.706476 2.145964 34 H 5.977288 5.491382 5.995376 6.415288 7.252242 35 H 5.469493 4.773884 5.646456 6.357359 7.400167 36 H 4.704154 4.580723 5.463504 5.868520 6.964891 37 H 5.538613 4.367036 3.289597 3.560653 3.484863 38 H 5.422421 3.840233 3.001652 3.826322 4.043210 39 H 6.763560 5.319505 4.522848 5.108935 5.097652 6 7 8 9 10 6 Al 0.000000 7 O 1.903326 0.000000 8 C 5.441645 3.889327 0.000000 9 C 6.419454 5.013860 1.387213 0.000000 10 C 6.314167 5.183902 2.403891 1.391238 0.000000 11 C 5.198862 4.323164 2.785758 2.414165 1.389692 12 C 3.917964 2.942937 2.429099 2.796819 2.410524 13 C 5.828473 5.720306 5.262141 5.819418 6.128885 14 C 6.905966 6.964236 6.592523 7.110461 7.427766 15 C 7.169462 7.303929 7.360884 8.057297 8.489272 16 C 6.437559 6.519523 7.019666 7.921039 8.455724 17 C 5.272130 5.175801 5.793427 6.791321 7.347360 18 C 1.944927 3.033288 6.418653 7.199082 6.830007 19 O 1.719058 2.924758 6.491025 7.627084 7.724763 20 C 3.066252 3.827200 5.214298 5.772702 5.419614 21 N 1.895859 2.882152 5.111085 5.861479 5.599378 22 C 2.843338 3.690555 6.740486 7.927799 8.177670 23 H 4.266230 3.590296 2.881953 3.626991 3.943319 24 H 5.893245 4.226094 1.085363 2.151281 3.391461 25 H 7.446006 5.977582 2.143140 1.083249 2.152217 26 H 7.288679 6.234580 3.384386 2.145765 1.083718 27 H 5.498744 4.927304 3.868814 3.395784 2.149614 28 H 3.081905 2.537088 3.407083 3.878315 3.395240 29 H 5.914747 5.737271 4.844929 5.179751 5.338814 30 H 7.719286 7.818718 7.180891 7.520264 7.739207 31 H 8.142095 8.357471 8.407536 9.063714 9.487842 32 H 6.968942 7.110429 7.870666 8.846031 9.432049 33 H 4.906987 4.728944 5.806068 6.953530 7.578276 34 H 2.558270 4.011089 7.364401 8.094039 7.632793 35 H 2.558293 3.264540 6.791211 7.643391 7.376788 36 H 2.565446 3.211785 6.041460 6.649257 6.127322 37 H 3.057840 3.963285 6.567515 7.662662 7.859769 38 H 3.324543 3.587122 6.346152 7.618907 8.049582 39 H 3.690281 4.693494 7.828153 9.022985 9.266559 11 12 13 14 15 11 C 0.000000 12 C 1.389192 0.000000 13 C 5.926979 5.376721 0.000000 14 C 7.261389 6.750568 1.386900 0.000000 15 C 8.278540 7.598370 2.400310 1.389325 0.000000 16 C 8.177042 7.304077 2.782418 2.415699 1.393654 17 C 7.026100 6.064362 2.420712 2.791289 2.406032 18 C 5.562827 4.496375 7.551459 8.660895 9.020926 19 O 6.726741 5.396599 6.036006 6.889964 6.813972 20 C 4.397978 3.619436 3.798330 4.813838 5.512998 21 N 4.493120 3.443424 4.449267 5.516776 6.025999 22 C 7.321174 6.008479 5.404319 6.067312 5.769174 23 H 3.625943 2.878567 2.608568 3.993378 4.792101 24 H 3.871060 3.409627 5.390111 6.643370 7.270633 25 H 3.396378 3.880057 6.328525 7.534689 8.484885 26 H 2.145495 3.390191 6.829603 8.061822 9.205278 27 H 1.083059 2.140344 6.499298 7.781829 8.851317 28 H 2.154310 1.081535 5.577284 6.909160 7.682682 29 H 5.181806 4.842579 1.084516 2.148607 3.386310 30 H 7.633639 7.294618 2.145106 1.083242 2.149695 31 H 9.299282 8.656698 3.382523 2.145440 1.084177 32 H 9.135522 8.191712 3.865842 3.395772 2.151185 33 H 7.208443 6.107399 3.396060 3.874349 3.395953 34 H 6.311040 5.330447 7.973416 8.985139 9.316828 35 H 6.182783 5.083461 8.324144 9.446235 9.724007 36 H 4.821937 3.930130 7.654769 8.838366 9.352229 37 H 7.025238 5.803134 4.491604 5.087018 4.846012 38 H 7.340959 6.005746 5.337183 6.031162 5.663736 39 H 8.385598 7.076881 6.186646 6.674627 6.202036 16 17 18 19 20 16 C 0.000000 17 C 1.383569 0.000000 18 C 8.355117 7.205515 0.000000 19 O 5.864156 4.837862 3.174803 0.000000 20 C 5.377094 4.500293 4.256889 3.994319 0.000000 21 N 5.621375 4.587193 3.221832 2.960619 1.170786 22 C 4.709741 3.822841 4.522115 1.393140 4.243200 23 H 4.575147 3.441831 5.785278 5.024114 2.964417 24 H 6.830815 5.623357 7.019515 6.709599 5.868265 25 H 8.406270 7.349165 8.262504 8.582237 6.737362 26 H 9.288961 8.248532 7.689679 8.741038 6.196683 27 H 8.827949 7.728749 5.582685 7.119007 4.528552 28 H 7.333041 6.102215 3.488832 4.690658 3.072837 29 H 3.866659 3.400810 7.475269 6.414918 3.574361 30 H 3.397891 3.874506 9.388164 7.808450 5.336781 31 H 2.148638 3.385758 9.980269 7.695355 6.434913 32 H 1.083452 2.140648 8.888315 6.148475 6.223683 33 H 2.153851 1.083218 6.847450 4.258319 4.810299 34 H 8.703362 7.661434 1.094872 3.486643 4.477888 35 H 8.944223 7.755812 1.094743 3.445016 5.242928 36 H 8.795087 7.611914 1.095757 4.074883 4.271920 37 H 3.926243 3.123135 4.848991 2.079898 3.540029 38 H 4.465475 3.475105 5.067409 2.068150 4.768273 39 H 5.110789 4.458326 5.139723 2.045473 5.097204 21 22 23 24 25 21 N 0.000000 22 C 3.465807 0.000000 23 H 3.209972 4.927499 0.000000 24 H 5.709289 6.809655 3.261480 0.000000 25 H 6.877497 8.800919 4.390472 2.476053 0.000000 26 H 6.481107 9.203145 4.853214 4.285492 2.475673 27 H 4.700587 7.810190 4.385983 4.954110 4.291403 28 H 2.704323 5.463137 3.247808 4.299148 4.961558 29 H 4.377465 5.992769 2.334145 5.140800 5.691734 30 H 6.184961 7.041830 4.664821 7.298060 7.882556 31 H 6.985912 6.586831 5.855474 8.295948 9.447079 32 H 6.355267 4.863409 5.536527 7.602245 9.319982 33 H 4.627210 3.182168 3.783017 5.548695 7.542906 34 H 3.546363 4.793500 6.459287 7.995005 9.169782 35 H 4.151462 4.830338 6.463916 7.297227 8.673682 36 H 3.397044 5.357160 5.695491 6.763993 7.716619 37 H 3.018093 1.101137 4.370332 6.697344 8.524526 38 H 4.014964 1.100387 4.772248 6.252195 8.414669 39 H 4.361911 1.096381 5.971255 7.865306 9.889497 26 27 28 29 30 26 H 0.000000 27 H 2.474129 0.000000 28 H 4.288923 2.476087 0.000000 29 H 5.947893 5.690322 5.126401 0.000000 30 H 8.251214 8.068931 7.484798 2.476230 0.000000 31 H 10.162318 9.841381 8.729361 4.282220 2.474327 32 H 10.294153 9.800794 8.174791 4.950037 4.290617 33 H 8.549801 7.954881 6.090453 4.285811 4.957554 34 H 8.441608 6.200096 4.271757 7.913112 9.665965 35 H 8.257789 6.274030 4.173259 8.302994 10.231531 36 H 6.909747 4.722646 2.919022 7.425221 9.493248 37 H 8.842116 7.483284 5.299594 5.101053 6.024523 38 H 9.104422 7.962747 5.625547 5.986177 7.069705 39 H 10.287022 8.835302 6.483677 6.851889 7.633565 31 32 33 34 35 31 H 0.000000 32 H 2.473696 0.000000 33 H 4.290782 2.484264 0.000000 34 H 10.216881 9.202615 7.353351 0.000000 35 H 10.691486 9.402124 7.265734 1.761702 0.000000 36 H 10.339095 9.427468 7.348776 1.762547 1.762943 37 H 5.666027 4.213731 2.762282 5.061164 5.365482 38 H 6.511543 4.564668 2.605954 5.519895 5.252571 39 H 6.893869 5.058281 3.801858 5.242154 5.364939 36 37 38 39 36 H 0.000000 37 H 5.560906 0.000000 38 H 5.835511 1.773736 0.000000 39 H 6.074964 1.774277 1.773458 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2825463 0.2151452 0.1492947 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2046.2597947397 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2046.2284931138 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46758256 A.U. after 5 cycles Convg = 0.3647D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12480269D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045962 0.000001349 -0.000026651 2 16 0.000203763 -0.000010305 -0.000146610 3 7 0.000073348 -0.000018907 -0.000131267 4 6 0.000056624 0.000043759 -0.000066421 5 6 0.000057946 0.000077725 -0.000059092 6 13 -0.000179525 -0.000130061 -0.000023149 7 8 0.000037239 0.000005666 -0.000034193 8 6 0.000103193 0.000004783 -0.000040415 9 6 0.000047733 0.000002125 -0.000003525 10 6 -0.000067984 -0.000007091 0.000055316 11 6 -0.000119657 -0.000009973 0.000067273 12 6 -0.000054493 -0.000006270 0.000024796 13 6 0.000066295 0.000196934 0.000047295 14 6 0.000071583 0.000258161 0.000088462 15 6 0.000071973 0.000199357 0.000021766 16 6 0.000063124 0.000076312 -0.000090522 17 6 0.000057114 0.000014090 -0.000132110 18 6 -0.000130703 0.000110580 -0.000074786 19 8 -0.000311869 -0.000247759 0.000073555 20 6 0.000180094 -0.000170548 0.000075874 21 7 0.000091655 -0.000160554 0.000031207 22 6 -0.000276242 -0.000268533 0.000272856 23 1 0.000004116 0.000007655 -0.000001124 24 1 0.000015077 0.000000555 -0.000007558 25 1 0.000007706 0.000000050 -0.000001635 26 1 -0.000009896 -0.000001012 0.000007654 27 1 -0.000016993 -0.000001023 0.000010304 28 1 -0.000007408 -0.000000815 0.000003314 29 1 0.000005712 0.000021309 0.000008431 30 1 0.000006660 0.000030217 0.000014287 31 1 0.000006392 0.000021084 0.000004785 32 1 0.000005462 0.000002337 -0.000012046 33 1 0.000004230 -0.000006687 -0.000018513 34 1 -0.000014237 0.000007659 -0.000005497 35 1 -0.000018057 0.000014092 -0.000008274 36 1 -0.000003167 0.000014621 -0.000009008 37 1 -0.000008404 -0.000027912 0.000027953 38 1 -0.000033197 -0.000018936 0.000023169 39 1 -0.000031167 -0.000024033 0.000034100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311869 RMS 0.000090274 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000014 Magnitude of corrector gradient = 0.0009745982 Magnitude of analytic gradient = 0.0009764618 Magnitude of difference = 0.0000077878 Angle between gradients (degrees)= 0.4441 Pt 98 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17236 NET REACTION COORDINATE UP TO THIS POINT = 9.82176 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.877275 -1.396161 -0.621921 2 16 0 1.201113 -0.023905 -1.564151 3 7 0 -0.466609 -0.012460 -1.268542 4 6 0 -0.981521 -0.763905 -0.369336 5 6 0 -2.411137 -0.762509 -0.089851 6 13 0 1.206796 2.494860 0.441860 7 8 0 1.744987 1.222793 -0.867646 8 6 0 1.809725 -2.649761 -1.223045 9 6 0 2.324358 -3.747415 -0.548735 10 6 0 2.907748 -3.579031 0.703013 11 6 0 2.976680 -2.318880 1.284810 12 6 0 2.458960 -1.212000 0.624052 13 6 0 -2.891607 -1.612429 0.908146 14 6 0 -4.249418 -1.659151 1.186842 15 6 0 -5.126143 -0.851195 0.473547 16 6 0 -4.649459 0.009869 -0.513194 17 6 0 -3.296324 0.056527 -0.797982 18 6 0 2.881815 3.242989 1.087828 19 8 0 0.030172 3.518893 -0.280651 20 6 0 -0.151302 0.555167 2.390255 21 7 0 0.367586 1.311983 1.663095 22 6 0 -1.300136 3.300034 -0.631786 23 1 0 -0.378712 -1.454666 0.226699 24 1 0 1.361639 -2.767831 -2.204525 25 1 0 2.278123 -4.729525 -1.003437 26 1 0 3.316243 -4.436488 1.224886 27 1 0 3.432714 -2.191777 2.258929 28 1 0 2.502966 -0.228300 1.071322 29 1 0 -2.195718 -2.221120 1.475078 30 1 0 -4.621722 -2.318067 1.961862 31 1 0 -6.188012 -0.886191 0.689551 32 1 0 -5.338289 0.643593 -1.058889 33 1 0 -2.906334 0.720360 -1.559954 34 1 0 2.715790 3.959112 1.899212 35 1 0 3.417786 3.773306 0.294114 36 1 0 3.555816 2.469451 1.472613 37 1 0 -1.825769 2.656605 0.090878 38 1 0 -1.383651 2.821255 -1.619031 39 1 0 -1.836271 4.255263 -0.678725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796685 0.000000 3 N 2.797595 1.693757 0.000000 4 C 2.938752 2.595973 1.279990 0.000000 5 C 4.367504 3.970825 2.394384 1.456679 0.000000 6 Al 4.089158 3.219983 3.465893 4.008281 4.897204 7 O 2.633780 1.528128 2.564708 3.410151 4.671162 8 C 1.391914 2.716961 3.484124 3.475101 4.760412 9 C 2.394501 4.019611 4.717786 4.456720 5.616507 10 C 2.753588 4.548797 5.290911 4.919480 6.070582 11 C 2.386572 4.066463 4.867794 4.563059 5.774128 12 C 1.387343 2.789620 3.685073 3.608951 4.942625 13 C 5.012994 5.038454 3.630218 2.449567 1.396142 14 C 6.393524 6.320624 4.801056 3.728579 2.411055 15 C 7.109494 6.698567 5.044760 4.230362 2.774264 16 C 6.677350 5.944312 4.250562 3.751425 2.405384 17 C 5.376563 4.562941 2.869403 2.493022 1.398509 18 C 5.045201 4.531042 5.230905 5.753599 6.741386 19 O 5.261750 3.945870 3.700429 4.401563 4.932221 20 C 4.122622 4.219204 3.715968 3.169316 3.604726 21 N 3.851558 3.590888 3.323330 3.203151 3.885567 22 C 5.670122 4.263112 3.474600 4.084850 4.246442 23 H 2.411028 2.783894 2.079286 1.093521 2.170262 24 H 2.156848 2.822229 3.436659 3.588041 4.767284 25 H 3.378986 4.859754 5.463930 5.172379 6.209752 26 H 3.837306 5.632352 6.332391 5.873686 6.930334 27 H 3.369228 4.929062 5.691853 5.332173 6.458341 28 H 2.149991 2.946577 3.786810 3.808415 5.077609 29 H 4.654807 5.059953 3.923703 2.645678 2.150105 30 H 7.054276 7.183409 5.745981 4.593579 3.393520 31 H 8.187117 7.773152 6.109991 5.314484 3.858439 32 H 7.511052 6.592771 4.920124 4.630114 3.388861 33 H 5.314365 4.174335 2.564021 2.706569 2.146002 34 H 5.978140 5.491224 5.994640 6.412746 7.248134 35 H 5.471351 4.773426 5.644682 6.354554 7.395768 36 H 4.706116 4.580762 5.463855 5.868117 6.963576 37 H 5.535840 4.368783 3.289262 3.553089 3.473566 38 H 5.423510 3.844340 2.998958 3.817960 4.029576 39 H 6.762562 5.321744 4.520765 5.100820 5.084809 6 7 8 9 10 6 Al 0.000000 7 O 1.903316 0.000000 8 C 5.440823 3.889366 0.000000 9 C 6.418428 5.014014 1.387222 0.000000 10 C 6.312970 5.184254 2.403933 1.391248 0.000000 11 C 5.197609 4.323607 2.785786 2.414152 1.389684 12 C 3.916877 2.943321 2.429079 2.796762 2.410493 13 C 5.821009 5.717510 5.265031 5.821251 6.127162 14 C 6.897903 6.961280 6.595610 7.112497 7.425971 15 C 7.162625 7.301552 7.363391 8.058729 8.487470 16 C 6.432964 6.518110 7.021294 7.921652 8.454037 17 C 5.268848 5.174925 5.794515 6.791478 7.345800 18 C 1.944907 3.032729 6.419814 7.201031 6.832914 19 O 1.719043 2.925274 6.489006 7.624592 7.721953 20 C 3.066444 3.828257 5.212785 5.768776 5.412593 21 N 1.896018 2.882679 5.109303 5.858213 5.594300 22 C 2.843542 3.693689 6.739502 7.925301 8.173709 23 H 4.261324 3.588380 2.884313 3.628303 3.942159 24 H 5.892643 4.226024 1.085368 2.151290 3.391500 25 H 7.445023 5.977688 2.143139 1.083250 2.152216 26 H 7.287419 6.234981 3.384429 2.145784 1.083722 27 H 5.497364 4.927796 3.868848 3.395798 2.149637 28 H 3.080889 2.537675 3.407077 3.878229 3.395129 29 H 5.906361 5.733938 4.848419 5.182324 5.337168 30 H 7.710142 7.815293 7.184509 7.522910 7.737419 31 H 8.134866 8.354948 8.410232 9.065341 9.486012 32 H 6.965455 7.109490 7.871926 8.846319 9.430375 33 H 4.906521 4.729325 5.806240 6.952964 7.576894 34 H 2.558314 4.010660 7.365231 8.095444 7.634876 35 H 2.558267 3.263902 6.792894 7.646386 7.381341 36 H 2.565345 3.210929 6.043321 6.652200 6.131591 37 H 3.057090 3.965461 6.565114 7.657945 7.852645 38 H 3.326292 3.592776 6.347162 7.618549 8.048083 39 H 3.689849 4.696486 7.827447 9.020565 9.262347 11 12 13 14 15 11 C 0.000000 12 C 1.389178 0.000000 13 C 5.922646 5.373046 0.000000 14 C 7.256813 6.746778 1.386905 0.000000 15 C 8.274539 7.595172 2.400314 1.389327 0.000000 16 C 8.173976 7.301775 2.782463 2.415736 1.393670 17 C 7.023615 6.062561 2.420761 2.791319 2.406031 18 C 5.566164 4.498981 7.545845 8.654205 9.014826 19 O 6.724000 5.394336 6.023330 6.876087 6.801035 20 C 4.389354 3.613285 3.795312 4.811025 5.513681 21 N 4.487052 3.438597 4.443475 5.511005 6.022908 22 C 7.316877 6.005530 5.388549 6.049726 5.752634 23 H 3.622861 2.875614 2.608429 3.993251 4.791995 24 H 3.871095 3.409629 5.395718 6.649399 7.275773 25 H 3.396361 3.880000 6.332183 7.538787 8.487997 26 H 2.145497 3.390170 6.827374 8.059422 9.202865 27 H 1.083065 2.140323 6.492865 7.774845 8.845269 28 H 2.154183 1.081506 5.571702 6.903287 7.677802 29 H 5.176819 4.838243 1.084518 2.148622 3.386318 30 H 7.628507 7.290349 2.145121 1.083254 2.149706 31 H 9.295081 8.653357 3.382528 2.145440 1.084181 32 H 9.132791 8.189787 3.865891 3.395817 2.151222 33 H 7.206907 6.106577 3.396121 3.874382 3.395948 34 H 6.313377 5.332203 7.966629 8.976996 9.309537 35 H 6.187954 5.087385 8.318149 9.438991 9.716837 36 H 4.826881 3.933984 7.651773 8.834517 9.348863 37 H 7.017438 5.797352 4.475331 5.069611 4.831518 38 H 7.339330 6.005350 5.321476 6.013283 5.645531 39 H 8.380891 7.073699 6.169417 6.654615 6.182791 16 17 18 19 20 16 C 0.000000 17 C 1.383566 0.000000 18 C 8.350833 7.202723 0.000000 19 O 5.853740 4.829202 3.175016 0.000000 20 C 5.381522 4.506070 4.256818 3.993789 0.000000 21 N 5.621607 4.588824 3.221966 2.960144 1.170802 22 C 4.696510 3.812181 4.522062 1.393168 4.241091 23 H 4.575105 3.441822 5.782780 5.016063 2.961777 24 H 6.834436 5.626010 7.020006 6.707980 5.868843 25 H 8.407948 7.350032 8.264310 8.579750 6.734035 26 H 9.286734 8.246528 7.692976 8.738020 6.188584 27 H 8.823459 7.725253 5.586739 7.116074 4.517535 28 H 7.329707 6.099770 3.491940 4.688710 3.065705 29 H 3.866702 3.400855 7.469123 6.401947 3.567206 30 H 3.397935 3.874548 9.380424 7.793530 5.331384 31 H 2.148643 3.385754 9.973491 7.681919 6.435199 32 H 1.083455 2.140639 8.884557 6.139494 6.229707 33 H 2.153831 1.083221 6.846683 4.253407 4.818884 34 H 8.698454 7.658364 1.094870 3.486852 4.477519 35 H 8.938436 7.751541 1.094752 3.445433 5.242958 36 H 8.793151 7.611152 1.095764 4.074976 4.271917 37 H 3.917057 3.116570 4.847587 2.079926 3.536526 38 H 4.448850 3.460659 5.069432 2.068056 4.767412 39 H 5.095566 4.446949 5.138652 2.045560 5.093965 21 22 23 24 25 21 N 0.000000 22 C 3.464120 0.000000 23 H 3.205392 4.918658 0.000000 24 H 5.708897 6.810106 3.265589 0.000000 25 H 6.874617 8.798630 4.392801 2.476045 0.000000 26 H 6.475455 9.198476 4.851838 4.285528 2.475679 27 H 4.693225 7.804877 4.381810 4.954151 4.291419 28 H 2.698613 5.460156 3.243676 4.299188 4.961472 29 H 4.369061 5.976963 2.333969 5.147150 5.696524 30 H 6.177356 7.023034 4.664697 7.304908 7.887712 31 H 6.982523 6.569760 5.855371 8.301414 9.450549 32 H 6.357118 4.852399 5.536500 7.605217 9.321116 33 H 4.632128 3.177434 3.783086 5.549643 7.542516 34 H 3.546421 4.792494 6.456178 7.995382 9.171114 35 H 4.151619 4.831156 6.461395 7.297767 8.676439 36 H 3.397179 5.357111 5.694867 6.764974 7.719364 37 H 3.015075 1.101151 4.360616 6.697234 8.520233 38 H 4.014609 1.100390 4.764464 6.254382 8.414381 39 H 4.359359 1.096406 5.962178 7.866292 9.887370 26 27 28 29 30 26 H 0.000000 27 H 2.474174 0.000000 28 H 4.288805 2.475901 0.000000 29 H 5.945768 5.682828 5.119764 0.000000 30 H 8.248766 8.060903 7.478060 2.476259 0.000000 31 H 10.159826 9.834932 8.724201 4.282232 2.474331 32 H 10.291927 9.796823 8.172104 4.950083 4.290669 33 H 8.548033 7.952857 6.089671 4.285872 4.957599 34 H 8.444012 6.202967 4.273770 7.905571 9.656396 35 H 8.263011 6.280361 4.177774 8.296942 10.223498 36 H 6.914532 4.728688 2.923591 7.421698 9.488511 37 H 8.833925 7.473881 5.293571 5.083805 6.005439 38 H 9.102290 7.960304 5.625262 5.971474 7.051279 39 H 10.281959 8.829289 6.480276 6.834589 7.611840 31 32 33 34 35 31 H 0.000000 32 H 2.473724 0.000000 33 H 4.290768 2.484223 0.000000 34 H 10.208718 9.198435 7.352796 0.000000 35 H 10.683569 9.396519 7.263094 1.761721 0.000000 36 H 10.335169 9.425888 7.349501 1.762589 1.762938 37 H 5.651458 4.208560 2.764401 5.058888 5.364997 38 H 6.492810 4.549190 2.595344 5.520703 5.255504 39 H 6.873454 5.045078 3.796991 5.239726 5.365055 36 37 38 39 36 H 0.000000 37 H 5.559287 0.000000 38 H 5.837839 1.773800 0.000000 39 H 6.073878 1.774291 1.773533 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2828229 0.2151826 0.1494448 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2046.6423562016 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2046.6110209917 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46763055 A.U. after 9 cycles Convg = 0.5877D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12596124D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047233 -0.000000856 -0.000021367 2 16 0.000202127 -0.000009739 -0.000131425 3 7 0.000070249 -0.000023842 -0.000122162 4 6 0.000056957 0.000046280 -0.000060073 5 6 0.000053035 0.000074272 -0.000050327 6 13 -0.000180083 -0.000116469 -0.000025649 7 8 0.000039624 0.000002282 -0.000024719 8 6 0.000091224 0.000000430 -0.000035730 9 6 0.000040834 -0.000000025 0.000000053 10 6 -0.000063610 -0.000012383 0.000041583 11 6 -0.000102097 -0.000013322 0.000055979 12 6 -0.000041612 -0.000010165 0.000017211 13 6 0.000066932 0.000204454 0.000045636 14 6 0.000068460 0.000258448 0.000088861 15 6 0.000073704 0.000200513 0.000011658 16 6 0.000059738 0.000065221 -0.000089539 17 6 0.000057202 0.000010741 -0.000126885 18 6 -0.000128782 0.000112052 -0.000071458 19 8 -0.000318925 -0.000249583 0.000060634 20 6 0.000173651 -0.000151171 0.000053322 21 7 0.000079285 -0.000163224 0.000038231 22 6 -0.000262822 -0.000263860 0.000280393 23 1 0.000002865 0.000010079 -0.000001652 24 1 0.000014857 0.000000403 -0.000003377 25 1 0.000006592 0.000000112 -0.000000575 26 1 -0.000010196 -0.000000249 0.000004799 27 1 -0.000016887 -0.000001378 0.000004595 28 1 -0.000008087 0.000000613 0.000002709 29 1 0.000004480 0.000023840 0.000006055 30 1 0.000009037 0.000035865 0.000008433 31 1 0.000007954 0.000021678 0.000002563 32 1 0.000005930 -0.000000286 -0.000010186 33 1 0.000006618 -0.000004647 -0.000013030 34 1 -0.000014295 0.000007504 -0.000005373 35 1 -0.000019806 0.000011379 -0.000004711 36 1 -0.000007084 0.000018812 -0.000009972 37 1 0.000001685 -0.000016372 0.000018133 38 1 -0.000045748 -0.000035038 0.000032457 39 1 -0.000020236 -0.000032365 0.000034907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318925 RMS 0.000088399 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.877274 -1.396184 -0.621909 2 16 0 1.201119 -0.023906 -1.564109 3 7 0 -0.466606 -0.012478 -1.268514 4 6 0 -0.981515 -0.763876 -0.369271 5 6 0 -2.411133 -0.762482 -0.089812 6 13 0 1.206795 2.494893 0.441850 7 8 0 1.745015 1.222768 -0.867578 8 6 0 1.809622 -2.649788 -1.223010 9 6 0 2.324280 -3.747452 -0.548742 10 6 0 2.907803 -3.579070 0.702932 11 6 0 2.976832 -2.318915 1.284709 12 6 0 2.459074 -1.212025 0.624002 13 6 0 -2.891614 -1.612376 0.908181 14 6 0 -4.249429 -1.659098 1.186845 15 6 0 -5.126146 -0.851194 0.473490 16 6 0 -4.649448 0.009848 -0.513244 17 6 0 -3.296303 0.056546 -0.797963 18 6 0 2.881777 3.243043 1.087865 19 8 0 0.030184 3.518853 -0.280774 20 6 0 -0.151416 0.555215 2.390157 21 7 0 0.367551 1.312037 1.663075 22 6 0 -1.300162 3.299945 -0.631666 23 1 0 -0.378705 -1.454593 0.226807 24 1 0 1.361444 -2.767855 -2.204441 25 1 0 2.277963 -4.729567 -1.003421 26 1 0 3.316323 -4.436534 1.224769 27 1 0 3.432957 -2.191819 2.258777 28 1 0 2.503116 -0.228317 1.071259 29 1 0 -2.195729 -2.221041 1.475136 30 1 0 -4.621742 -2.317975 1.961879 31 1 0 -6.188020 -0.886195 0.689452 32 1 0 -5.338275 0.643551 -1.058959 33 1 0 -2.906266 0.720448 -1.559846 34 1 0 2.715717 3.959193 1.899215 35 1 0 3.417793 3.773318 0.294165 36 1 0 3.555741 2.469517 1.472714 37 1 0 -1.825808 2.657118 0.091487 38 1 0 -1.383954 2.820396 -1.618521 39 1 0 -1.836115 4.255212 -0.679211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796684 0.000000 3 N 2.797591 1.693757 0.000000 4 C 2.938761 2.595974 1.279987 0.000000 5 C 4.367510 3.970820 2.394375 1.456677 0.000000 6 Al 4.089206 3.219976 3.465909 4.008265 4.897199 7 O 2.633773 1.528128 2.564732 3.410137 4.671157 8 C 1.391913 2.716962 3.484062 3.475051 4.760340 9 C 2.394499 4.019609 4.717748 4.456704 5.616475 10 C 2.753577 4.548785 5.290918 4.919526 6.070642 11 C 2.386557 4.066446 4.867839 4.563146 5.774250 12 C 1.387336 2.789607 3.685123 3.609028 4.942726 13 C 5.013005 5.038444 3.630198 2.449554 1.396127 14 C 6.393528 6.320607 4.801030 3.728563 2.411038 15 C 7.109487 6.698544 5.044733 4.230347 2.774252 16 C 6.677338 5.944290 4.250541 3.751415 2.405378 17 C 5.376553 4.562921 2.869384 2.493012 1.398502 18 C 5.045273 4.531062 5.230928 5.753579 6.741369 19 O 5.261721 3.945779 3.700368 4.401492 4.932172 20 C 4.122631 4.219116 3.715843 3.169149 3.604565 21 N 3.851607 3.590862 3.323307 3.203096 3.885527 22 C 5.670082 4.263078 3.474556 4.084731 4.246313 23 H 2.411052 2.783898 2.079280 1.093517 2.170260 24 H 2.156842 2.822231 3.436543 3.587929 4.767128 25 H 3.378986 4.859755 5.463869 5.172335 6.209675 26 H 3.837291 5.632336 6.332399 5.873737 6.930406 27 H 3.369205 4.929037 5.691915 5.332281 6.458503 28 H 2.149979 2.946548 3.786868 3.808491 5.077722 29 H 4.654819 5.059939 3.923676 2.645654 2.150083 30 H 7.054280 7.183387 5.745947 4.593554 3.393491 31 H 8.187108 7.773124 6.109959 5.314466 3.858424 32 H 7.511037 6.592749 4.920106 4.630106 3.388855 33 H 5.314331 4.174289 2.563980 2.706539 2.145982 34 H 5.978221 5.491238 5.994652 6.412717 7.248106 35 H 5.471393 4.773440 5.644712 6.354541 7.395762 36 H 4.706203 4.580796 5.463873 5.868086 6.963540 37 H 5.536335 4.369344 3.289951 3.553636 3.474067 38 H 5.422951 3.843906 2.998201 3.817014 4.028532 39 H 6.762456 5.321529 4.520620 5.100750 5.084810 6 7 8 9 10 6 Al 0.000000 7 O 1.903309 0.000000 8 C 5.440855 3.889370 0.000000 9 C 6.418482 5.014010 1.387218 0.000000 10 C 6.313051 5.184229 2.403918 1.391237 0.000000 11 C 5.197710 4.323567 2.785769 2.414142 1.389683 12 C 3.916966 2.943282 2.429074 2.796763 2.410495 13 C 5.821003 5.717490 5.264962 5.821231 6.127256 14 C 6.897901 6.961262 6.595525 7.112462 7.426064 15 C 7.162641 7.301550 7.363282 8.058667 8.487538 16 C 6.432980 6.518120 7.021183 7.921581 8.454080 17 C 5.268829 5.174921 5.794426 6.791425 7.345837 18 C 1.944899 3.032737 6.419900 7.201132 6.833013 19 O 1.719038 2.925233 6.488940 7.624557 7.721974 20 C 3.066428 3.828173 5.212742 5.768807 5.412750 21 N 1.896014 2.882634 5.109316 5.858272 5.594433 22 C 2.843480 3.693700 6.739419 7.925229 8.173676 23 H 4.261278 3.588333 2.884308 3.628333 3.942237 24 H 5.892647 4.226039 1.085362 2.151279 3.391477 25 H 7.445067 5.977690 2.143138 1.083249 2.152204 26 H 7.287506 6.234952 3.384409 2.145769 1.083718 27 H 5.497480 4.927743 3.868823 3.395781 2.149629 28 H 3.080987 2.537608 3.407070 3.878233 3.395141 29 H 5.906342 5.733899 4.848365 5.182325 5.337282 30 H 7.710124 7.815260 7.184431 7.522887 7.737529 31 H 8.134885 8.354946 8.410116 9.065272 9.486083 32 H 6.965474 7.109509 7.871812 8.846241 9.430408 33 H 4.906395 4.729268 5.806164 6.952917 7.576900 34 H 2.558307 4.010664 7.365320 8.095561 7.635012 35 H 2.558260 3.263914 6.792962 7.646453 7.381381 36 H 2.565321 3.210931 6.043438 6.652329 6.131704 37 H 3.057082 3.965847 6.565630 7.658435 7.853087 38 H 3.326118 3.592601 6.346517 7.617877 8.047453 39 H 3.689824 4.696348 7.827269 9.020451 9.262346 11 12 13 14 15 11 C 0.000000 12 C 1.389177 0.000000 13 C 5.922806 5.373165 0.000000 14 C 7.256981 6.746901 1.386901 0.000000 15 C 8.274692 7.595289 2.400309 1.389323 0.000000 16 C 8.174101 7.301876 2.782452 2.415720 1.393656 17 C 7.023714 6.062641 2.420743 2.791298 2.406015 18 C 5.566252 4.499053 7.545822 8.654183 9.014825 19 O 6.724062 5.394380 6.023290 6.876057 6.801026 20 C 4.389598 3.613461 3.795180 4.810910 5.513577 21 N 4.487240 3.438754 4.443446 5.510983 6.022905 22 C 7.316882 6.005534 5.388390 6.049567 5.752519 23 H 3.622960 2.875690 2.608425 3.993244 4.791987 24 H 3.871071 3.409617 5.395559 6.649214 7.275557 25 H 3.396350 3.880001 6.332112 7.538692 8.487866 26 H 2.145496 3.390170 6.827487 8.059540 9.202954 27 H 1.083057 2.140312 6.493079 7.775081 8.845495 28 H 2.154197 1.081508 5.571833 6.903430 7.677951 29 H 5.176990 4.838361 1.084513 2.148621 3.386314 30 H 7.628688 7.290473 2.145108 1.083242 2.149691 31 H 9.295242 8.653478 3.382524 2.145441 1.084178 32 H 9.132907 8.189882 3.865876 3.395795 2.151200 33 H 7.206945 6.106596 3.396092 3.874357 3.395936 34 H 6.313513 5.332311 7.966598 8.976966 9.309529 35 H 6.187966 5.087395 8.318133 9.438978 9.716849 36 H 4.826962 3.934050 7.651728 8.834470 9.348836 37 H 7.017837 5.797763 4.475657 5.069859 4.831812 38 H 7.338782 6.004848 5.320407 6.012229 5.644562 39 H 8.380965 7.073733 6.169479 6.654721 6.182912 16 17 18 19 20 16 C 0.000000 17 C 1.383564 0.000000 18 C 8.350836 7.202693 0.000000 19 O 5.853726 4.829137 3.175032 0.000000 20 C 5.381399 4.505895 4.256835 3.993745 0.000000 21 N 5.621596 4.588767 3.221954 2.960135 1.170792 22 C 4.696433 3.812069 4.522017 1.393149 4.240822 23 H 4.575097 3.441812 5.782729 5.015974 2.961600 24 H 6.834223 5.625835 7.020084 6.707864 5.868719 25 H 8.407815 7.349934 8.264416 8.579694 6.734031 26 H 9.286792 8.246576 7.693079 8.738051 6.188771 27 H 8.823645 7.725396 5.586819 7.116175 4.517874 28 H 7.329839 6.099868 3.491991 4.688781 3.065934 29 H 3.866686 3.400830 7.469087 6.401897 3.567083 30 H 3.397905 3.874514 9.380385 7.793488 5.331271 31 H 2.148622 3.385734 9.973493 7.681917 6.435111 32 H 1.083452 2.140641 8.884563 6.139485 6.229584 33 H 2.153837 1.083218 6.846554 4.253214 4.818612 34 H 8.698445 7.658316 1.094869 3.486881 4.477560 35 H 8.938456 7.751530 1.094744 3.445461 5.242959 36 H 8.793130 7.611104 1.095754 4.074970 4.271916 37 H 3.917485 3.117123 4.847415 2.079872 3.536307 38 H 4.447951 3.459663 5.069479 2.068138 4.766518 39 H 5.095636 4.446914 5.138633 2.045494 5.094036 21 22 23 24 25 21 N 0.000000 22 C 3.463940 0.000000 23 H 3.205309 4.918505 0.000000 24 H 5.708854 6.809990 3.265538 0.000000 25 H 6.874653 8.798536 4.392812 2.476040 0.000000 26 H 6.475603 9.198445 4.851920 4.285501 2.475659 27 H 4.693461 7.804905 4.381915 4.954120 4.291400 28 H 2.698810 5.460175 3.243723 4.299172 4.961475 29 H 4.369023 5.976784 2.333955 5.147016 5.696478 30 H 6.177322 7.022848 4.664683 7.304733 7.887630 31 H 6.982526 6.569648 5.855362 8.301185 9.450407 32 H 6.357105 4.852356 5.536492 7.605002 9.320974 33 H 4.631962 3.177246 3.783054 5.549513 7.542446 34 H 3.546419 4.792416 6.456120 7.995450 9.171231 35 H 4.151602 4.831184 6.461346 7.297845 8.676520 36 H 3.397139 5.357034 5.694804 6.765092 7.719506 37 H 3.014955 1.101126 4.361030 6.697775 8.520732 38 H 4.013949 1.100396 4.763538 6.253724 8.413675 39 H 4.359441 1.096376 5.962112 7.866013 9.887214 26 27 28 29 30 26 H 0.000000 27 H 2.474171 0.000000 28 H 4.288817 2.475912 0.000000 29 H 5.945907 5.683050 5.119883 0.000000 30 H 8.248909 8.061156 7.478199 2.476258 0.000000 31 H 10.159921 9.835174 8.724358 4.282231 2.474326 32 H 10.291975 9.797000 8.172233 4.950063 4.290632 33 H 8.548049 7.952919 6.089686 4.285830 4.957562 34 H 8.444160 6.203118 4.273869 7.905532 9.656348 35 H 8.263049 6.280349 4.177750 8.296907 10.223465 36 H 6.914646 4.728744 2.923610 7.421641 9.488445 37 H 8.834349 7.474218 5.293890 5.084070 6.005594 38 H 9.101645 7.959798 5.624845 5.970409 7.050205 39 H 10.281984 8.829445 6.480363 6.834646 7.611955 31 32 33 34 35 31 H 0.000000 32 H 2.473688 0.000000 33 H 4.290752 2.484244 0.000000 34 H 10.208714 9.198427 7.352637 0.000000 35 H 10.683584 9.396547 7.262995 1.761717 0.000000 36 H 10.335143 9.425871 7.349367 1.762578 1.762925 37 H 5.651683 4.208967 2.764956 5.058530 5.364916 38 H 6.491888 4.548452 2.594352 5.520745 5.255778 39 H 6.873600 5.045138 3.796748 5.239760 5.365000 36 37 38 39 36 H 0.000000 37 H 5.559141 0.000000 38 H 5.837760 1.773703 0.000000 39 H 6.073845 1.774256 1.773541 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2828260 0.2151835 0.1494441 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2046.6497638590 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2046.6184282690 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46763061 A.U. after 5 cycles Convg = 0.7199D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12586993D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044806 -0.000000959 -0.000025619 2 16 0.000201972 -0.000010462 -0.000134012 3 7 0.000072687 -0.000021042 -0.000126271 4 6 0.000056625 0.000046695 -0.000058521 5 6 0.000057673 0.000079359 -0.000054330 6 13 -0.000176525 -0.000121240 -0.000025591 7 8 0.000040066 0.000001967 -0.000025376 8 6 0.000091635 0.000002002 -0.000036364 9 6 0.000039367 -0.000001572 -0.000004845 10 6 -0.000061270 -0.000010808 0.000047731 11 6 -0.000103228 -0.000013257 0.000056701 12 6 -0.000042505 -0.000008492 0.000020181 13 6 0.000064462 0.000198808 0.000050448 14 6 0.000068931 0.000258570 0.000087151 15 6 0.000070336 0.000195774 0.000016385 16 6 0.000062926 0.000073410 -0.000094057 17 6 0.000058254 0.000015272 -0.000127129 18 6 -0.000132730 0.000114104 -0.000069927 19 8 -0.000308075 -0.000250554 0.000054666 20 6 0.000165578 -0.000164561 0.000067517 21 7 0.000086986 -0.000150039 0.000026520 22 6 -0.000271235 -0.000276676 0.000279931 23 1 0.000003997 0.000008386 -0.000000150 24 1 0.000012973 0.000000302 -0.000007274 25 1 0.000006225 -0.000000473 -0.000001726 26 1 -0.000008938 -0.000001392 0.000006730 27 1 -0.000014463 -0.000001302 0.000009447 28 1 -0.000005977 -0.000001115 0.000002775 29 1 0.000005405 0.000021428 0.000008745 30 1 0.000006276 0.000030210 0.000014052 31 1 0.000006021 0.000020426 0.000003957 32 1 0.000005458 0.000002029 -0.000012375 33 1 0.000005377 -0.000004169 -0.000018458 34 1 -0.000014508 0.000008073 -0.000005285 35 1 -0.000017395 0.000014244 -0.000008090 36 1 -0.000003124 0.000014441 -0.000007900 37 1 -0.000007478 -0.000023543 0.000032711 38 1 -0.000033918 -0.000024743 0.000027896 39 1 -0.000032667 -0.000019101 0.000029753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308075 RMS 0.000088669 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000078 Magnitude of corrector gradient = 0.0009574094 Magnitude of analytic gradient = 0.0009591045 Magnitude of difference = 0.0000168002 Angle between gradients (degrees)= 0.9994 Pt 99 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.877272 -1.396203 -0.621902 2 16 0 1.201123 -0.023907 -1.564080 3 7 0 -0.466602 -0.012492 -1.268498 4 6 0 -0.981506 -0.763846 -0.369215 5 6 0 -2.411128 -0.762454 -0.089777 6 13 0 1.206799 2.494914 0.441839 7 8 0 1.745040 1.222747 -0.867530 8 6 0 1.809540 -2.649810 -1.222987 9 6 0 2.324220 -3.747481 -0.548750 10 6 0 2.907849 -3.579101 0.702877 11 6 0 2.976951 -2.318944 1.284639 12 6 0 2.459163 -1.212047 0.623966 13 6 0 -2.891624 -1.612342 0.908213 14 6 0 -4.249444 -1.659076 1.186844 15 6 0 -5.126153 -0.851199 0.473448 16 6 0 -4.649440 0.009842 -0.513278 17 6 0 -3.296286 0.056568 -0.797948 18 6 0 2.881757 3.243082 1.087894 19 8 0 0.030195 3.518823 -0.280874 20 6 0 -0.151500 0.555253 2.390096 21 7 0 0.367516 1.312083 1.663058 22 6 0 -1.300195 3.299884 -0.631576 23 1 0 -0.378695 -1.454524 0.226906 24 1 0 1.361286 -2.767873 -2.204385 25 1 0 2.277841 -4.729600 -1.003416 26 1 0 3.316392 -4.436569 1.224687 27 1 0 3.433154 -2.191852 2.258672 28 1 0 2.503259 -0.228334 1.071208 29 1 0 -2.195746 -2.220998 1.475187 30 1 0 -4.621769 -2.317946 1.961876 31 1 0 -6.188034 -0.886219 0.689377 32 1 0 -5.338261 0.643534 -1.059014 33 1 0 -2.906230 0.720501 -1.559799 34 1 0 2.715666 3.959246 1.899227 35 1 0 3.417806 3.773341 0.294207 36 1 0 3.555704 2.469562 1.472785 37 1 0 -1.825840 2.657426 0.091904 38 1 0 -1.384111 2.819903 -1.618211 39 1 0 -1.836061 4.255185 -0.679512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796684 0.000000 3 N 2.797586 1.693755 0.000000 4 C 2.938765 2.595975 1.279988 0.000000 5 C 4.367513 3.970816 2.394370 1.456676 0.000000 6 Al 4.089239 3.219970 3.465921 4.008242 4.897188 7 O 2.633765 1.528128 2.564751 3.410121 4.671151 8 C 1.391913 2.716962 3.484012 3.475015 4.760285 9 C 2.394499 4.019608 4.717719 4.456696 5.616455 10 C 2.753575 4.548781 5.290930 4.919565 6.070693 11 C 2.386555 4.066443 4.867882 4.563216 5.774346 12 C 1.387335 2.789603 3.685166 3.609086 4.942803 13 C 5.013016 5.038446 3.630196 2.449554 1.396126 14 C 6.393536 6.320604 4.801024 3.728561 2.411036 15 C 7.109486 6.698534 5.044723 4.230344 2.774250 16 C 6.677330 5.944276 4.250529 3.751412 2.405377 17 C 5.376545 4.562907 2.869373 2.493009 1.398502 18 C 5.045330 4.531083 5.230951 5.753559 6.741354 19 O 5.261699 3.945710 3.700323 4.401431 4.932130 20 C 4.122648 4.219067 3.715768 3.169026 3.604447 21 N 3.851651 3.590848 3.323292 3.203042 3.885485 22 C 5.670064 4.263067 3.474533 4.084642 4.246211 23 H 2.411071 2.783904 2.079283 1.093516 2.170261 24 H 2.156843 2.822231 3.436449 3.587847 4.767010 25 H 3.378985 4.859754 5.463821 5.172307 6.209622 26 H 3.837289 5.632333 6.332415 5.873785 6.930471 27 H 3.369204 4.929035 5.691980 5.332375 6.458639 28 H 2.149977 2.946539 3.786936 3.808567 5.077831 29 H 4.654841 5.059948 3.923677 2.645654 2.150082 30 H 7.054293 7.183387 5.745942 4.593552 3.393489 31 H 8.187105 7.773114 6.109948 5.314463 3.858422 32 H 7.511026 6.592732 4.920094 4.630103 3.388854 33 H 5.314318 4.174268 2.563966 2.706536 2.145984 34 H 5.978280 5.491252 5.994665 6.412684 7.248076 35 H 5.471443 4.773470 5.644750 6.354538 7.395766 36 H 4.706271 4.580829 5.463897 5.868064 6.963520 37 H 5.536647 4.369707 3.290392 3.553960 3.474356 38 H 5.422620 3.843647 2.997763 3.816457 4.027922 39 H 6.762422 5.321427 4.520552 5.100708 5.084800 6 7 8 9 10 6 Al 0.000000 7 O 1.903302 0.000000 8 C 5.440876 3.889372 0.000000 9 C 6.418520 5.014005 1.387218 0.000000 10 C 6.313111 5.184212 2.403917 1.391238 0.000000 11 C 5.197786 4.323542 2.785769 2.414144 1.389683 12 C 3.917033 2.943256 2.429076 2.796766 2.410496 13 C 5.821007 5.717486 5.264911 5.821219 6.127331 14 C 6.897916 6.961263 6.595462 7.112439 7.426140 15 C 7.162664 7.301560 7.363202 8.058623 8.487595 16 C 6.432991 6.518129 7.021102 7.921533 8.454121 17 C 5.268811 5.174918 5.794359 6.791390 7.345873 18 C 1.944898 3.032748 6.419969 7.201210 6.833088 19 O 1.719040 2.925204 6.488889 7.624532 7.721993 20 C 3.066426 3.828125 5.212722 5.768841 5.412874 21 N 1.896012 2.882608 5.109333 5.858325 5.594543 22 C 2.843451 3.693728 6.739368 7.925188 8.173667 23 H 4.261227 3.588290 2.884315 3.628367 3.942302 24 H 5.892647 4.226050 1.085363 2.151279 3.391477 25 H 7.445099 5.977690 2.143138 1.083249 2.152206 26 H 7.287572 6.234933 3.384409 2.145770 1.083718 27 H 5.497574 4.927713 3.868824 3.395782 2.149629 28 H 3.081071 2.537566 3.407070 3.878236 3.395144 29 H 5.906348 5.733890 4.848333 5.182332 5.337376 30 H 7.710145 7.815261 7.184374 7.522871 7.737618 31 H 8.134918 8.354960 8.410029 9.065222 9.486141 32 H 6.965485 7.109522 7.871726 8.846186 9.430442 33 H 4.906333 4.729249 5.806111 6.952891 7.576925 34 H 2.558306 4.010671 7.365386 8.095645 7.635108 35 H 2.558266 3.263941 6.793031 7.646521 7.381428 36 H 2.565317 3.210939 6.043529 6.652427 6.131786 37 H 3.057084 3.966106 6.565949 7.658738 7.853367 38 H 3.325994 3.592494 6.346131 7.617481 8.047088 39 H 3.689848 4.696308 7.827179 9.020405 9.262382 11 12 13 14 15 11 C 0.000000 12 C 1.389177 0.000000 13 C 5.922934 5.373263 0.000000 14 C 7.257118 6.747005 1.386901 0.000000 15 C 8.274817 7.595387 2.400309 1.389323 0.000000 16 C 8.174203 7.301957 2.782452 2.415719 1.393656 17 C 7.023797 6.062707 2.420743 2.791297 2.406014 18 C 5.566318 4.499109 7.545817 8.654187 9.014838 19 O 6.724115 5.394419 6.023272 6.876055 6.801031 20 C 4.389788 3.613603 3.795092 4.810843 5.513512 21 N 4.487394 3.438885 4.443427 5.510978 6.022904 22 C 7.316904 6.005554 5.388280 6.049463 5.752437 23 H 3.623034 2.875742 2.608428 3.993246 4.791988 24 H 3.871072 3.409618 5.395439 6.649072 7.275390 25 H 3.396353 3.880003 6.332060 7.538621 8.487771 26 H 2.145496 3.390170 6.827582 8.059639 9.203033 27 H 1.083058 2.140313 6.493257 7.775280 8.845684 28 H 2.154202 1.081509 5.571966 6.903577 7.678099 29 H 5.177131 4.838464 1.084513 2.148621 3.386313 30 H 7.628839 7.290584 2.145108 1.083241 2.149690 31 H 9.295374 8.653581 3.382523 2.145440 1.084178 32 H 9.133002 8.189959 3.865875 3.395793 2.151199 33 H 7.207001 6.106637 3.396093 3.874358 3.395938 34 H 6.313609 5.332388 7.966581 8.976959 9.309531 35 H 6.187992 5.087419 8.318143 9.438998 9.716880 36 H 4.827022 3.934099 7.651714 8.834463 9.348839 37 H 7.018096 5.798031 4.475843 5.070003 4.831987 38 H 7.338470 6.004560 5.319794 6.011632 5.644016 39 H 8.381058 7.073799 6.169519 6.654786 6.182976 16 17 18 19 20 16 C 0.000000 17 C 1.383563 0.000000 18 C 8.350840 7.202672 0.000000 19 O 5.853712 4.829083 3.175054 0.000000 20 C 5.381312 4.505772 4.256854 3.993725 0.000000 21 N 5.621576 4.588716 3.221952 2.960128 1.170792 22 C 4.696362 3.811975 4.522005 1.393149 4.240637 23 H 4.575096 3.441811 5.782677 5.015896 2.961454 24 H 6.834060 5.625701 7.020150 6.707774 5.868640 25 H 8.407721 7.349865 8.264499 8.579653 6.734039 26 H 9.286850 8.246627 7.693157 8.738082 6.188921 27 H 8.823803 7.725521 5.586883 7.116265 4.518141 28 H 7.329968 6.099970 3.492029 4.688855 3.066140 29 H 3.866686 3.400829 7.469083 6.401883 3.567011 30 H 3.397904 3.874513 9.380393 7.793495 5.331224 31 H 2.148622 3.385733 9.973518 7.681937 6.435062 32 H 1.083451 2.140642 8.884569 6.139471 6.229498 33 H 2.153840 1.083221 6.846494 4.253098 4.818455 34 H 8.698435 7.658278 1.094869 3.486914 4.477585 35 H 8.938480 7.751531 1.094744 3.445491 5.242976 36 H 8.793126 7.611080 1.095755 4.074983 4.271932 37 H 3.917737 3.117452 4.847315 2.079864 3.536133 38 H 4.447437 3.459085 5.069489 2.068144 4.765973 39 H 5.095653 4.446872 5.138665 2.045495 5.094088 21 22 23 24 25 21 N 0.000000 22 C 3.463807 0.000000 23 H 3.205227 4.918389 0.000000 24 H 5.708829 6.809910 3.265516 0.000000 25 H 6.874689 8.798478 4.392834 2.476040 0.000000 26 H 6.475727 9.198440 4.851993 4.285502 2.475661 27 H 4.693661 7.804953 4.382000 4.954121 4.291402 28 H 2.698994 5.460225 3.243771 4.299171 4.961479 29 H 4.369012 5.976671 2.333958 5.146921 5.696449 30 H 6.177327 7.022739 4.664686 7.304596 7.887563 31 H 6.982537 6.569577 5.855362 8.301007 9.450299 32 H 6.357085 4.852306 5.536491 7.604835 9.320873 33 H 4.631867 3.177131 3.783051 5.549408 7.542397 34 H 3.546415 4.792376 6.456055 7.995505 9.171318 35 H 4.151604 4.831229 6.461311 7.297925 8.676598 36 H 3.397132 5.357008 5.694749 6.765188 7.719613 37 H 3.014844 1.101126 4.361260 6.698103 8.521037 38 H 4.013533 1.100396 4.762987 6.253323 8.413255 39 H 4.359499 1.096381 5.962071 7.865851 9.887136 26 27 28 29 30 26 H 0.000000 27 H 2.474169 0.000000 28 H 4.288821 2.475919 0.000000 29 H 5.946022 5.683240 5.120015 0.000000 30 H 8.249025 8.061376 7.478354 2.476258 0.000000 31 H 10.160003 9.835376 8.724516 4.282230 2.474324 32 H 10.292025 9.797152 8.172358 4.950062 4.290629 33 H 8.548085 7.953006 6.089750 4.285830 4.957563 34 H 8.444264 6.203225 4.273940 7.905517 9.656346 35 H 8.263093 6.280357 4.177743 8.296914 10.223486 36 H 6.914728 4.728785 2.923619 7.421626 9.488441 37 H 8.834621 7.474450 5.294124 5.084223 6.005692 38 H 9.101275 7.959520 5.624622 5.969803 7.049606 39 H 10.282040 8.829600 6.480483 6.834695 7.612040 31 32 33 34 35 31 H 0.000000 32 H 2.473687 0.000000 33 H 4.290755 2.484248 0.000000 34 H 10.208729 9.198417 7.352554 0.000000 35 H 10.683625 9.396575 7.262961 1.761718 0.000000 36 H 10.335155 9.425869 7.349311 1.762577 1.762925 37 H 5.651826 4.209213 2.765329 5.058303 5.364888 38 H 6.491378 4.548032 2.593791 5.520746 5.255929 39 H 6.873687 5.045142 3.796599 5.239818 5.365018 36 37 38 39 36 H 0.000000 37 H 5.559060 0.000000 38 H 5.837703 1.773701 0.000000 39 H 6.073876 1.774267 1.773541 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2828277 0.2151835 0.1494432 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2046.6517371694 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2046.6204013799 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46763062 A.U. after 5 cycles Convg = 0.4574D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12582376D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044843 -0.000001002 -0.000025328 2 16 0.000202322 -0.000010949 -0.000135204 3 7 0.000073044 -0.000020829 -0.000126780 4 6 0.000057027 0.000047386 -0.000058518 5 6 0.000057937 0.000080266 -0.000054132 6 13 -0.000176104 -0.000122206 -0.000026065 7 8 0.000040439 0.000001745 -0.000025908 8 6 0.000091712 0.000002060 -0.000036658 9 6 0.000039737 -0.000001561 -0.000004310 10 6 -0.000061445 -0.000010765 0.000047664 11 6 -0.000103494 -0.000013402 0.000057313 12 6 -0.000042706 -0.000008786 0.000019850 13 6 0.000064191 0.000198268 0.000050578 14 6 0.000068823 0.000257518 0.000086795 15 6 0.000069961 0.000195619 0.000016469 16 6 0.000063158 0.000074728 -0.000093553 17 6 0.000058457 0.000016638 -0.000127941 18 6 -0.000131903 0.000113888 -0.000070150 19 8 -0.000307087 -0.000250101 0.000055757 20 6 0.000166997 -0.000163246 0.000067033 21 7 0.000086036 -0.000151814 0.000028323 22 6 -0.000274307 -0.000274109 0.000280131 23 1 0.000004117 0.000008392 -0.000000132 24 1 0.000013205 0.000000367 -0.000006962 25 1 0.000006343 -0.000000332 -0.000001567 26 1 -0.000009042 -0.000001402 0.000006743 27 1 -0.000014681 -0.000001355 0.000009218 28 1 -0.000005891 -0.000000985 0.000002765 29 1 0.000005492 0.000021486 0.000008937 30 1 0.000006188 0.000029956 0.000014330 31 1 0.000006032 0.000020552 0.000004010 32 1 0.000005514 0.000002203 -0.000012509 33 1 0.000004842 -0.000005370 -0.000018060 34 1 -0.000014580 0.000008124 -0.000005327 35 1 -0.000017612 0.000014284 -0.000007915 36 1 -0.000003435 0.000014755 -0.000008089 37 1 -0.000008366 -0.000024153 0.000032047 38 1 -0.000034332 -0.000023980 0.000026710 39 1 -0.000031432 -0.000021891 0.000030434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307087 RMS 0.000088699 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000046 Magnitude of corrector gradient = 0.0009569202 Magnitude of analytic gradient = 0.0009594265 Magnitude of difference = 0.0000109144 Angle between gradients (degrees)= 0.6352 Pt 99 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17233 NET REACTION COORDINATE UP TO THIS POINT = 9.99409 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.878514 -1.396226 -0.622567 2 16 0 1.203192 -0.024021 -1.565480 3 7 0 -0.464895 -0.012957 -1.271493 4 6 0 -0.979973 -0.762572 -0.370818 5 6 0 -2.409555 -0.760283 -0.091273 6 13 0 1.204653 2.493423 0.441523 7 8 0 1.745846 1.222797 -0.868089 8 6 0 1.812098 -2.649735 -1.223997 9 6 0 2.325362 -3.747502 -0.548823 10 6 0 2.906125 -3.579375 0.704179 11 6 0 2.974051 -2.319304 1.286247 12 6 0 2.457930 -1.212281 0.624503 13 6 0 -2.889872 -1.606948 0.909566 14 6 0 -4.247542 -1.652061 1.189209 15 6 0 -5.124243 -0.845853 0.473912 16 6 0 -4.647712 0.011878 -0.515808 17 6 0 -3.294710 0.057028 -0.801445 18 6 0 2.878170 3.246167 1.085948 19 8 0 0.023982 3.513735 -0.279654 20 6 0 -0.146844 0.550843 2.391903 21 7 0 0.369515 1.308458 1.663769 22 6 0 -1.307745 3.292533 -0.623976 23 1 0 -0.377275 -1.451971 0.226880 24 1 0 1.365828 -2.767685 -2.206316 25 1 0 2.280020 -4.729538 -1.003773 26 1 0 3.313365 -4.436965 1.226814 27 1 0 3.428086 -2.192337 2.261314 28 1 0 2.501164 -0.228697 1.072052 29 1 0 -2.193936 -2.214112 1.478068 30 1 0 -4.619746 -2.308311 1.966537 31 1 0 -6.185999 -0.879546 0.690686 32 1 0 -5.336526 0.644292 -1.063038 33 1 0 -2.904758 0.718564 -1.565453 34 1 0 2.710992 3.961831 1.897497 35 1 0 3.412012 3.777890 0.291741 36 1 0 3.554555 2.474379 1.470057 37 1 0 -1.828805 2.649267 0.102121 38 1 0 -1.395543 2.812200 -1.610125 39 1 0 -1.845476 4.246925 -0.669440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796689 0.000000 3 N 2.797517 1.693832 0.000000 4 C 2.938681 2.595936 1.280017 0.000000 5 C 4.367406 3.970807 2.394393 1.456658 0.000000 6 Al 4.088489 3.219563 3.464643 4.004247 4.892133 7 O 2.633850 1.528196 2.564605 3.408674 4.669411 8 C 1.391910 2.716937 3.484185 3.476343 4.761874 9 C 2.394496 4.019598 4.717479 4.457212 5.617141 10 C 2.753612 4.548832 5.290217 4.918512 6.069306 11 C 2.386597 4.066523 4.866993 4.561095 5.771596 12 C 1.387351 2.789687 3.684574 3.607227 4.940551 13 C 5.012917 5.038321 3.630198 2.449503 1.396146 14 C 6.393477 6.320549 4.801056 3.728523 2.411038 15 C 7.109415 6.698579 5.044768 4.230305 2.774219 16 C 6.677258 5.944424 4.250604 3.751413 2.405371 17 C 5.376448 4.563052 2.869442 2.493028 1.398514 18 C 5.046796 4.530977 5.230249 5.751298 6.737769 19 O 5.259714 3.944566 3.695984 4.393522 4.921871 20 C 4.120701 4.220656 3.720147 3.170455 3.606254 21 N 3.849640 3.591458 3.325378 3.201535 3.883695 22 C 5.668925 4.265064 3.472166 4.076199 4.233565 23 H 2.411068 2.783787 2.079317 1.093508 2.170211 24 H 2.156851 2.822200 3.437145 3.590587 4.770386 25 H 3.378978 4.859729 5.463732 5.173491 6.211260 26 H 3.837330 5.632390 6.331559 5.872508 6.928720 27 H 3.369234 4.929107 5.690846 5.329478 6.454727 28 H 2.150011 2.946726 3.786324 3.805944 5.074551 29 H 4.654724 5.059660 3.923615 2.645573 2.150103 30 H 7.054271 7.183295 5.745979 4.593526 3.393511 31 H 8.187061 7.773182 6.110005 5.314431 3.858395 32 H 7.510961 6.592951 4.920185 4.630117 3.388852 33 H 5.314232 4.174529 2.564072 2.706605 2.146024 34 H 5.979341 5.491146 5.993971 6.410028 7.243863 35 H 5.473487 4.773121 5.643105 6.351718 7.391370 36 H 4.708479 4.580982 5.464331 5.867591 6.962140 37 H 5.534925 4.372684 3.291580 3.547510 3.464058 38 H 5.422690 3.847020 2.993708 3.806254 4.012202 39 H 6.761320 5.323368 4.518304 5.092478 5.071942 6 7 8 9 10 6 Al 0.000000 7 O 1.903277 0.000000 8 C 5.440130 3.889417 0.000000 9 C 6.417625 5.014144 1.387225 0.000000 10 C 6.312121 5.184510 2.403953 1.391247 0.000000 11 C 5.196794 4.323903 2.785793 2.414131 1.389675 12 C 3.916175 2.943553 2.429058 2.796715 2.410469 13 C 5.813539 5.714664 5.267638 5.823017 6.125866 14 C 6.889884 6.958304 6.598345 7.114401 7.424605 15 C 7.155889 7.299206 7.365440 8.059911 8.485988 16 C 6.428431 6.516748 7.022453 7.921981 8.452569 17 C 5.265478 5.174037 5.795222 6.791426 7.344432 18 C 1.944883 3.032235 6.421372 7.203435 6.836268 19 O 1.719045 2.925656 6.486717 7.621966 7.719254 20 C 3.066618 3.829014 5.211130 5.765018 5.406268 21 N 1.896176 2.883042 5.107595 5.855223 5.589823 22 C 2.843591 3.697001 6.738248 7.922576 8.169690 23 H 4.256136 3.586221 2.886699 3.629797 3.941368 24 H 5.892052 4.226016 1.085367 2.151286 3.391510 25 H 7.444223 5.977796 2.143136 1.083250 2.152204 26 H 7.286538 6.235275 3.384445 2.145786 1.083722 27 H 5.496512 4.928107 3.868853 3.395793 2.149648 28 H 3.080332 2.538009 3.407062 3.878160 3.395050 29 H 5.897942 5.730505 4.851724 5.184943 5.336054 30 H 7.701035 7.811824 7.187815 7.525479 7.736142 31 H 8.127776 8.352472 8.412439 9.066687 9.484513 32 H 6.962040 7.108633 7.872696 8.846288 9.428877 33 H 4.905643 4.729554 5.806097 6.952225 7.575611 34 H 2.558347 4.010272 7.366446 8.097345 7.637531 35 H 2.558266 3.263406 6.794965 7.649764 7.386162 36 H 2.565207 3.210112 6.045711 6.655719 6.136365 37 H 3.056362 3.969162 6.564616 7.655030 7.847167 38 H 3.327446 3.597935 6.345926 7.615850 8.044413 39 H 3.689484 4.699192 7.826193 9.017832 9.258268 11 12 13 14 15 11 C 0.000000 12 C 1.389167 0.000000 13 C 5.919031 5.369917 0.000000 14 C 7.253002 6.743565 1.386905 0.000000 15 C 8.271234 7.592516 2.400307 1.389326 0.000000 16 C 8.171480 7.299933 2.782497 2.415763 1.393675 17 C 7.021593 6.061134 2.420799 2.791340 2.406018 18 C 5.569900 4.501921 7.540169 8.647490 9.008765 19 O 6.721554 5.392294 6.010506 6.862138 6.788085 20 C 4.381804 3.607930 3.791778 4.807804 5.513978 21 N 4.481829 3.434484 4.437569 5.505188 6.019817 22 C 7.312691 6.002696 5.372131 6.031506 5.735613 23 H 3.620208 2.872968 2.608298 3.993130 4.791880 24 H 3.871101 3.409620 5.400649 6.654633 7.279978 25 H 3.396336 3.879952 6.335551 7.542486 8.490564 26 H 2.145497 3.390153 6.825671 8.057569 9.200879 27 H 1.083063 2.140295 6.487411 7.768950 8.840258 28 H 2.154098 1.081483 5.566798 6.898168 7.673688 29 H 5.172616 4.834470 1.084513 2.148636 3.386320 30 H 7.624216 7.286689 2.145126 1.083254 2.149705 31 H 9.291615 8.650584 3.382525 2.145441 1.084182 32 H 9.130594 8.188297 3.865924 3.395842 2.151235 33 H 7.205639 6.105939 3.396166 3.874416 3.395957 34 H 6.316287 5.334415 7.959709 8.968760 9.302222 35 H 6.193273 5.091445 8.312155 9.431787 9.709781 36 H 4.832201 3.938148 7.648661 8.830578 9.345469 37 H 7.011154 5.793146 4.460179 5.053066 4.818092 38 H 7.335847 6.003271 5.301955 5.991644 5.623857 39 H 8.376629 7.070822 6.152386 6.634948 6.163924 16 17 18 19 20 16 C 0.000000 17 C 1.383561 0.000000 18 C 8.346565 7.199813 0.000000 19 O 5.843244 4.820250 3.175350 0.000000 20 C 5.385450 4.511140 4.256877 3.993135 0.000000 21 N 5.621765 4.590196 3.222103 2.959651 1.170806 22 C 4.682924 3.801055 4.521933 1.393193 4.237934 23 H 4.575049 3.441796 5.780002 5.007576 2.958324 24 H 6.837137 5.627901 7.020869 6.705879 5.868937 25 H 8.409078 7.350494 8.266595 8.577039 6.730728 26 H 9.284809 8.244784 7.696737 8.735166 6.181319 27 H 8.819835 7.722443 5.591174 7.113628 4.508017 28 H 7.327046 6.097851 3.495284 4.687146 3.059679 29 H 3.866728 3.400876 7.462886 6.388817 3.559586 30 H 3.397955 3.874568 9.372641 7.778548 5.325650 31 H 2.148626 3.385732 9.966790 7.668530 6.435180 32 H 1.083455 2.140636 8.880829 6.130452 6.235234 33 H 2.153845 1.083236 6.845507 4.247797 4.826477 34 H 8.693486 7.655079 1.094867 3.487233 4.477332 35 H 8.932757 7.747257 1.094752 3.446014 5.243088 36 H 8.791175 7.610240 1.095762 4.075131 4.272019 37 H 3.909462 3.112075 4.845598 2.079875 3.532064 38 H 4.428988 3.442640 5.071663 2.068177 4.763319 39 H 5.080527 4.435419 5.137678 2.045575 5.090991 21 22 23 24 25 21 N 0.000000 22 C 3.461724 0.000000 23 H 3.200361 4.909180 0.000000 24 H 5.708340 6.810142 3.269550 0.000000 25 H 6.871915 8.796018 4.395244 2.476030 0.000000 26 H 6.470477 9.193760 4.850864 4.285532 2.475665 27 H 4.686949 7.799795 4.378109 4.954155 4.291414 28 H 2.693864 5.457414 3.239772 4.299203 4.961403 29 H 4.360535 5.960459 2.333793 5.152965 5.701156 30 H 6.169717 7.003539 4.664578 7.311007 7.892518 31 H 6.979184 6.552247 5.855259 8.305888 9.453417 32 H 6.358891 4.841181 5.536459 7.607248 9.321660 33 H 4.636455 3.172088 3.783101 5.550004 7.541832 34 H 3.546481 4.791245 6.452720 7.996070 9.172949 35 H 4.151788 4.832206 6.458665 7.298747 8.679637 36 H 3.397261 5.356895 5.693944 6.766497 7.722739 37 H 3.011499 1.101141 4.352316 6.699099 8.517758 38 H 4.011864 1.100417 4.753379 6.254256 8.411613 39 H 4.357136 1.096397 5.952850 7.866334 9.884755 26 27 28 29 30 26 H 0.000000 27 H 2.474208 0.000000 28 H 4.288723 2.475765 0.000000 29 H 5.944289 5.676362 5.113774 0.000000 30 H 8.246975 8.054064 7.472098 2.476293 0.000000 31 H 10.157784 9.829594 8.719853 4.282242 2.474331 32 H 10.289957 9.793682 8.170074 4.950108 4.290684 33 H 8.546420 7.951252 6.089148 4.285893 4.957632 34 H 8.447038 6.206478 4.276203 7.897880 9.646717 35 H 8.268491 6.286739 4.182257 8.290846 10.215475 36 H 6.919828 4.735010 2.928253 7.418030 9.483660 37 H 8.827318 7.465799 5.288863 5.067446 5.986901 38 H 9.097935 7.956182 5.623651 5.952997 7.029056 39 H 10.277129 8.824051 6.477443 6.817493 7.590525 31 32 33 34 35 31 H 0.000000 32 H 2.473710 0.000000 33 H 4.290765 2.484237 0.000000 34 H 10.200577 9.194203 7.351697 0.000000 35 H 10.675799 9.391048 7.260181 1.761736 0.000000 36 H 10.331245 9.424284 7.349826 1.762617 1.762921 37 H 5.637736 4.204952 2.768770 5.055290 5.364318 38 H 6.470795 4.531057 2.581286 5.521656 5.259490 39 H 6.853524 5.032029 3.791339 5.237541 5.365170 36 37 38 39 36 H 0.000000 37 H 5.557194 0.000000 38 H 5.839959 1.773711 0.000000 39 H 6.072866 1.774287 1.773631 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2831116 0.2152195 0.1495905 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2047.0392912847 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2047.0079211843 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46767778 A.U. after 9 cycles Convg = 0.6263D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12692607D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046232 -0.000003711 -0.000020376 2 16 0.000199998 -0.000011299 -0.000123424 3 7 0.000070600 -0.000025553 -0.000118303 4 6 0.000058886 0.000050788 -0.000050925 5 6 0.000053496 0.000077385 -0.000043415 6 13 -0.000176535 -0.000111392 -0.000030379 7 8 0.000043283 -0.000000506 -0.000017312 8 6 0.000081132 -0.000002288 -0.000032583 9 6 0.000033324 -0.000003517 -0.000001576 10 6 -0.000056493 -0.000016167 0.000036433 11 6 -0.000088548 -0.000015324 0.000047160 12 6 -0.000032033 -0.000013558 0.000012553 13 6 0.000064006 0.000203924 0.000048355 14 6 0.000065228 0.000257156 0.000084005 15 6 0.000072247 0.000198173 0.000005624 16 6 0.000060771 0.000065964 -0.000089150 17 6 0.000059648 0.000018923 -0.000126800 18 6 -0.000131604 0.000115683 -0.000067662 19 8 -0.000322337 -0.000260409 0.000035884 20 6 0.000162106 -0.000145090 0.000049939 21 7 0.000075655 -0.000151728 0.000032882 22 6 -0.000267742 -0.000286664 0.000295005 23 1 0.000003132 0.000011396 -0.000001695 24 1 0.000012744 0.000000202 -0.000003451 25 1 0.000005314 -0.000000447 -0.000000781 26 1 -0.000009274 -0.000000524 0.000004193 27 1 -0.000014296 -0.000001571 0.000004558 28 1 -0.000006176 0.000000667 0.000002040 29 1 0.000004134 0.000023827 0.000006570 30 1 0.000008671 0.000035401 0.000007825 31 1 0.000007499 0.000020946 0.000001815 32 1 0.000005930 -0.000000219 -0.000010550 33 1 -0.000012158 -0.000033242 -0.000009533 34 1 -0.000014789 0.000007572 -0.000005404 35 1 -0.000019352 0.000011982 -0.000004681 36 1 -0.000007470 0.000018915 -0.000009154 37 1 0.000000702 -0.000013063 0.000023702 38 1 -0.000012974 0.000004842 0.000039481 39 1 -0.000022958 -0.000027477 0.000029131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322337 RMS 0.000088400 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.878516 -1.396251 -0.622563 2 16 0 1.203201 -0.024023 -1.565450 3 7 0 -0.464892 -0.012968 -1.271477 4 6 0 -0.979966 -0.762537 -0.370765 5 6 0 -2.409554 -0.760268 -0.091241 6 13 0 1.204652 2.493437 0.441520 7 8 0 1.745876 1.222773 -0.868036 8 6 0 1.812013 -2.649765 -1.223971 9 6 0 2.325297 -3.747538 -0.548830 10 6 0 2.906172 -3.579412 0.704113 11 6 0 2.974176 -2.319335 1.286162 12 6 0 2.458026 -1.212306 0.624456 13 6 0 -2.889874 -1.606868 0.909632 14 6 0 -4.247551 -1.651994 1.189230 15 6 0 -5.124257 -0.845826 0.473902 16 6 0 -4.647729 0.011831 -0.515855 17 6 0 -3.294737 0.056922 -0.801505 18 6 0 2.878121 3.246231 1.085973 19 8 0 0.023983 3.513693 -0.279667 20 6 0 -0.146918 0.550880 2.391844 21 7 0 0.369493 1.308490 1.663754 22 6 0 -1.307726 3.292571 -0.623927 23 1 0 -0.377258 -1.451877 0.226982 24 1 0 1.365667 -2.767712 -2.206252 25 1 0 2.279889 -4.729579 -1.003760 26 1 0 3.313430 -4.437006 1.226721 27 1 0 3.428283 -2.192371 2.261190 28 1 0 2.501291 -0.228714 1.071990 29 1 0 -2.193942 -2.213980 1.478187 30 1 0 -4.619755 -2.308213 1.966567 31 1 0 -6.186012 -0.879519 0.690665 32 1 0 -5.336538 0.644181 -1.063161 33 1 0 -2.904878 0.718189 -1.565749 34 1 0 2.710886 3.961911 1.897494 35 1 0 3.411980 3.777941 0.291777 36 1 0 3.554501 2.474475 1.470133 37 1 0 -1.828693 2.648961 0.101892 38 1 0 -1.395406 2.812815 -1.610316 39 1 0 -1.845524 4.246954 -0.668950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796690 0.000000 3 N 2.797521 1.693835 0.000000 4 C 2.938692 2.595937 1.280014 0.000000 5 C 4.367415 3.970811 2.394394 1.456661 0.000000 6 Al 4.088525 3.219555 3.464650 4.004213 4.892127 7 O 2.633845 1.528197 2.564628 3.408658 4.669418 8 C 1.391909 2.716942 3.484142 3.476310 4.761816 9 C 2.394494 4.019599 4.717456 4.457208 5.617115 10 C 2.753604 4.548825 5.290232 4.918558 6.069358 11 C 2.386584 4.066509 4.867036 4.561169 5.771696 12 C 1.387344 2.789676 3.684620 3.607290 4.940637 13 C 5.012935 5.038322 3.630192 2.449502 1.396133 14 C 6.393488 6.320541 4.801040 3.728516 2.411019 15 C 7.109432 6.698585 5.044768 4.230314 2.774225 16 C 6.677271 5.944436 4.250612 3.751425 2.405382 17 C 5.376455 4.563070 2.869456 2.493033 1.398507 18 C 5.046874 4.531000 5.230266 5.751272 6.737757 19 O 5.259698 3.944519 3.695947 4.393445 4.921824 20 C 4.120722 4.220605 3.720074 3.170337 3.606153 21 N 3.849677 3.591437 3.325361 3.201478 3.883667 22 C 5.668967 4.265093 3.472215 4.076201 4.233589 23 H 2.411086 2.783780 2.079307 1.093503 2.170211 24 H 2.156847 2.822207 3.437058 3.590506 4.770261 25 H 3.378977 4.859733 5.463691 5.173466 6.211199 26 H 3.837319 5.632380 6.331574 5.872557 6.928778 27 H 3.369216 4.929087 5.690901 5.329566 6.454858 28 H 2.150001 2.946698 3.786374 3.806003 5.074648 29 H 4.654755 5.059666 3.923610 2.645571 2.150086 30 H 7.054275 7.183278 5.745952 4.593507 3.393479 31 H 8.187075 7.773185 6.110002 5.314437 3.858398 32 H 7.510958 6.592949 4.920181 4.630118 3.388856 33 H 5.314255 4.174589 2.564121 2.706626 2.146009 34 H 5.979417 5.491154 5.993964 6.409976 7.243821 35 H 5.473554 4.773147 5.643128 6.351699 7.391366 36 H 4.708591 4.581034 5.464368 5.867584 6.962141 37 H 5.534616 4.372328 3.291194 3.547120 3.463746 38 H 5.423140 3.847391 2.994280 3.806864 4.012855 39 H 6.761390 5.323503 4.518420 5.092456 5.071898 6 7 8 9 10 6 Al 0.000000 7 O 1.903272 0.000000 8 C 5.440153 3.889423 0.000000 9 C 6.417664 5.014141 1.387222 0.000000 10 C 6.312180 5.184488 2.403942 1.391240 0.000000 11 C 5.196866 4.323866 2.785781 2.414125 1.389675 12 C 3.916241 2.943518 2.429054 2.796716 2.410471 13 C 5.813499 5.714644 5.267602 5.823023 6.125954 14 C 6.889861 6.958290 6.598287 7.114386 7.424690 15 C 7.155894 7.299222 7.365379 8.059887 8.486064 16 C 6.428476 6.516794 7.022377 7.921934 8.452619 17 C 5.265568 5.174110 5.795129 6.791358 7.344459 18 C 1.944869 3.032244 6.421463 7.203540 6.836373 19 O 1.719014 2.925647 6.486676 7.621940 7.719260 20 C 3.066599 3.828959 5.211108 5.765050 5.406394 21 N 1.896165 2.883008 5.107602 5.855264 5.589922 22 C 2.843560 3.697045 6.738262 7.922602 8.169747 23 H 4.256051 3.586157 2.886711 3.629841 3.941442 24 H 5.892055 4.226033 1.085362 2.151278 3.391495 25 H 7.444255 5.977800 2.143136 1.083249 2.152196 26 H 7.286599 6.235249 3.384432 2.145776 1.083719 27 H 5.496593 4.928058 3.868836 3.395782 2.149644 28 H 3.080401 2.537945 3.407056 3.878164 3.395061 29 H 5.897872 5.730463 4.851726 5.184990 5.336175 30 H 7.700995 7.811793 7.187756 7.525466 7.736234 31 H 8.127781 8.352487 8.412372 9.066657 9.484589 32 H 6.962110 7.108688 7.872593 8.846212 9.428906 33 H 4.906003 4.729791 5.805943 6.952091 7.575615 34 H 2.558324 4.010271 7.366530 8.097455 7.637659 35 H 2.558256 3.263426 6.795056 7.649858 7.386237 36 H 2.565189 3.210127 6.045850 6.655870 6.136503 37 H 3.056258 3.968919 6.564232 7.654689 7.846925 38 H 3.327511 3.598175 6.346382 7.616338 8.044918 39 H 3.689382 4.699305 7.826260 9.017876 9.258289 11 12 13 14 15 11 C 0.000000 12 C 1.389165 0.000000 13 C 5.919161 5.370013 0.000000 14 C 7.253143 6.743667 1.386902 0.000000 15 C 8.271373 7.592627 2.400315 1.389321 0.000000 16 C 8.171600 7.300039 2.782491 2.415734 1.393655 17 C 7.021696 6.061236 2.420764 2.791285 2.405985 18 C 5.569994 4.502002 7.540121 8.647454 9.008752 19 O 6.721583 5.392316 6.010420 6.862069 6.788052 20 C 4.381997 3.608076 3.791653 4.807715 5.513909 21 N 4.481971 3.434606 4.437509 5.505156 6.019811 22 C 7.312771 6.002771 5.372103 6.031486 5.735631 23 H 3.620284 2.873014 2.608309 3.993136 4.791896 24 H 3.871084 3.409611 5.400548 6.654497 7.279834 25 H 3.396329 3.879953 6.335522 7.542427 8.490489 26 H 2.145496 3.390152 6.825775 8.057675 9.200971 27 H 1.083058 2.140286 6.487576 7.769140 8.840448 28 H 2.154110 1.081486 5.566896 6.898285 7.673821 29 H 5.172758 4.834564 1.084509 2.148635 3.386322 30 H 7.624360 7.286786 2.145107 1.083242 2.149685 31 H 9.291757 8.650695 3.382530 2.145441 1.084180 32 H 9.130702 8.188396 3.865915 3.395818 2.151220 33 H 7.205777 6.106107 3.396120 3.874332 3.395875 34 H 6.316415 5.334518 7.959628 8.968691 9.302173 35 H 6.193323 5.091490 8.312116 9.431756 9.709775 36 H 4.832313 3.938246 7.648627 8.830553 9.345465 37 H 7.010992 5.792962 4.459891 5.052859 4.817953 38 H 7.336334 6.003727 5.302562 5.992220 5.624407 39 H 8.376642 7.070853 6.152221 6.634769 6.163815 16 17 18 19 20 16 C 0.000000 17 C 1.383553 0.000000 18 C 8.346593 7.199891 0.000000 19 O 5.843263 4.820320 3.175312 0.000000 20 C 5.385405 4.511123 4.256885 3.993048 0.000000 21 N 5.621792 4.590262 3.222092 2.959591 1.170798 22 C 4.683007 3.801206 4.521860 1.393148 4.237831 23 H 4.575060 3.441794 5.779928 5.007452 2.958161 24 H 6.836975 5.627720 7.020952 6.705811 5.868854 25 H 8.408978 7.350371 8.266705 8.577002 6.730733 26 H 9.284868 8.244814 7.696845 8.735175 6.181466 27 H 8.820004 7.722591 5.591262 7.113676 4.508277 28 H 7.327183 6.097992 3.495345 4.687178 3.059868 29 H 3.866718 3.400843 7.462811 6.388699 3.559428 30 H 3.397912 3.874501 9.372590 7.778462 5.325556 31 H 2.148607 3.385701 9.966774 7.668501 6.435116 32 H 1.083452 2.140629 8.880882 6.130510 6.235216 33 H 2.153776 1.083205 6.845853 4.248186 4.826684 34 H 8.693481 7.655131 1.094866 3.487173 4.477338 35 H 8.932792 7.747341 1.094746 3.445997 5.243087 36 H 8.791209 7.610319 1.095753 4.075086 4.272034 37 H 3.909352 3.111924 4.845538 2.079846 3.531882 38 H 4.429556 3.443338 5.071573 2.067976 4.763649 39 H 5.080558 4.435556 5.137511 2.045549 5.090647 21 22 23 24 25 21 N 0.000000 22 C 3.461665 0.000000 23 H 3.200247 4.909135 0.000000 24 H 5.708303 6.810126 3.269531 0.000000 25 H 6.871937 8.796030 4.395280 2.476027 0.000000 26 H 6.470586 9.193820 4.850943 4.285513 2.475652 27 H 4.687127 7.799889 4.378182 4.954134 4.291402 28 H 2.694019 5.457489 3.239786 4.299189 4.961406 29 H 4.360440 5.960399 2.333807 5.152914 5.701181 30 H 6.169671 7.003497 4.664574 7.310871 7.892461 31 H 6.979179 6.552264 5.855273 8.305736 9.453334 32 H 6.358944 4.841304 5.536460 7.607051 9.321523 33 H 4.636772 3.172596 3.783112 5.549712 7.541605 34 H 3.546462 4.791119 6.452623 7.996135 9.173060 35 H 4.151774 4.832155 6.458600 7.298844 8.679743 36 H 3.397247 5.356829 5.693891 6.766634 7.722900 37 H 3.011361 1.101114 4.351917 6.698642 8.517380 38 H 4.012156 1.100372 4.753934 6.254673 8.412098 39 H 4.356877 1.096404 5.952746 7.866422 9.884801 26 27 28 29 30 26 H 0.000000 27 H 2.474208 0.000000 28 H 4.288734 2.475775 0.000000 29 H 5.944428 5.676529 5.113853 0.000000 30 H 8.247094 8.054263 7.472208 2.476280 0.000000 31 H 10.157877 9.829792 8.719989 4.282242 2.474319 32 H 10.289994 9.793847 8.170213 4.950095 4.290648 33 H 8.546419 7.951463 6.089414 4.285859 4.957537 34 H 8.447177 6.206619 4.276297 7.897771 9.646633 35 H 8.268566 6.286770 4.182268 8.290781 10.215428 36 H 6.919967 4.735099 2.928310 7.417970 9.483619 37 H 8.827094 7.465713 5.288749 5.067128 5.986703 38 H 9.098451 7.956659 5.624047 5.953585 7.029612 39 H 10.277137 8.824040 6.477444 6.817277 7.590292 31 32 33 34 35 31 H 0.000000 32 H 2.473696 0.000000 33 H 4.290678 2.484159 0.000000 34 H 10.200524 9.194229 7.352047 0.000000 35 H 10.675791 9.391106 7.260522 1.761734 0.000000 36 H 10.331237 9.424337 7.350150 1.762608 1.762911 37 H 5.637646 4.204934 2.768949 5.055275 5.364262 38 H 6.471302 4.531542 2.582237 5.521484 5.259314 39 H 6.853403 5.032153 3.791921 5.237247 5.365102 36 37 38 39 36 H 0.000000 37 H 5.557095 0.000000 38 H 5.839967 1.773765 0.000000 39 H 6.072695 1.774279 1.773565 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2831114 0.2152189 0.1495892 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2047.0413148246 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2047.0099453557 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46767782 A.U. after 5 cycles Convg = 0.9747D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12710172D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043756 -0.000003414 -0.000024254 2 16 0.000198691 -0.000011039 -0.000124215 3 7 0.000071190 -0.000020457 -0.000121860 4 6 0.000055980 0.000049560 -0.000051517 5 6 0.000055499 0.000078983 -0.000050657 6 13 -0.000171660 -0.000116203 -0.000026132 7 8 0.000043148 -0.000001264 -0.000018911 8 6 0.000081459 -0.000001017 -0.000033282 9 6 0.000032807 -0.000004982 -0.000004842 10 6 -0.000055508 -0.000014111 0.000040669 11 6 -0.000089041 -0.000016287 0.000048174 12 6 -0.000032727 -0.000010935 0.000015247 13 6 0.000062829 0.000201603 0.000054967 14 6 0.000065798 0.000257283 0.000087741 15 6 0.000067551 0.000193729 0.000014317 16 6 0.000059948 0.000066824 -0.000096842 17 6 0.000056037 0.000009611 -0.000133252 18 6 -0.000132761 0.000117049 -0.000066260 19 8 -0.000294305 -0.000244841 0.000054612 20 6 0.000156071 -0.000155237 0.000060140 21 7 0.000081169 -0.000144785 0.000025742 22 6 -0.000271492 -0.000255880 0.000277313 23 1 0.000003987 0.000008980 0.000000615 24 1 0.000011368 0.000000103 -0.000006203 25 1 0.000004997 -0.000000665 -0.000001442 26 1 -0.000008176 -0.000001659 0.000005694 27 1 -0.000012538 -0.000001643 0.000007728 28 1 -0.000004459 -0.000001349 0.000002112 29 1 0.000005107 0.000022150 0.000009239 30 1 0.000005948 0.000029996 0.000014060 31 1 0.000005904 0.000020100 0.000003630 32 1 0.000005343 0.000000583 -0.000012391 33 1 0.000004516 -0.000008564 -0.000014601 34 1 -0.000014842 0.000008258 -0.000005178 35 1 -0.000017425 0.000014068 -0.000007162 36 1 -0.000003689 0.000015368 -0.000007362 37 1 -0.000007476 -0.000026687 0.000027790 38 1 -0.000038439 -0.000024150 0.000022313 39 1 -0.000024567 -0.000029079 0.000034261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294305 RMS 0.000086183 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000106 Magnitude of corrector gradient = 0.0009322209 Magnitude of analytic gradient = 0.0009322164 Magnitude of difference = 0.0000132130 Angle between gradients (degrees)= 0.8121 Pt100 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.878512 -1.396270 -0.622559 2 16 0 1.203204 -0.024024 -1.565427 3 7 0 -0.464892 -0.012970 -1.271463 4 6 0 -0.979963 -0.762510 -0.370724 5 6 0 -2.409557 -0.760260 -0.091225 6 13 0 1.204657 2.493445 0.441519 7 8 0 1.745901 1.222755 -0.867998 8 6 0 1.811942 -2.649787 -1.223953 9 6 0 2.325247 -3.747566 -0.548837 10 6 0 2.906210 -3.579441 0.704066 11 6 0 2.974277 -2.319362 1.286101 12 6 0 2.458102 -1.212327 0.624422 13 6 0 -2.889880 -1.606817 0.909683 14 6 0 -4.247560 -1.651949 1.189260 15 6 0 -5.124267 -0.845821 0.473890 16 6 0 -4.647738 0.011788 -0.515908 17 6 0 -3.294743 0.056875 -0.801547 18 6 0 2.878097 3.246275 1.085996 19 8 0 0.023996 3.513683 -0.279694 20 6 0 -0.146977 0.550907 2.391809 21 7 0 0.369472 1.308513 1.663742 22 6 0 -1.307730 3.292583 -0.623904 23 1 0 -0.377251 -1.451811 0.227063 24 1 0 1.365531 -2.767733 -2.206204 25 1 0 2.279784 -4.729611 -1.003755 26 1 0 3.313489 -4.437039 1.226652 27 1 0 3.428452 -2.192400 2.261097 28 1 0 2.501418 -0.228730 1.071942 29 1 0 -2.193948 -2.213891 1.478278 30 1 0 -4.619768 -2.308140 1.966620 31 1 0 -6.186024 -0.879514 0.690644 32 1 0 -5.336549 0.644103 -1.063250 33 1 0 -2.904874 0.718112 -1.565807 34 1 0 2.710824 3.961965 1.897500 35 1 0 3.411969 3.777982 0.291807 36 1 0 3.554484 2.474542 1.470191 37 1 0 -1.828622 2.648801 0.101816 38 1 0 -1.395478 2.813007 -1.610383 39 1 0 -1.845560 4.246954 -0.668689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796692 0.000000 3 N 2.797524 1.693836 0.000000 4 C 2.938699 2.595938 1.280015 0.000000 5 C 4.367420 3.970812 2.394394 1.456662 0.000000 6 Al 4.088548 3.219548 3.464653 4.004191 4.892131 7 O 2.633841 1.528197 2.564645 3.408649 4.669427 8 C 1.391909 2.716946 3.484112 3.476284 4.761769 9 C 2.394494 4.019602 4.717443 4.457207 5.617097 10 C 2.753603 4.548826 5.290251 4.918598 6.069403 11 C 2.386583 4.066508 4.867079 4.561235 5.771784 12 C 1.387344 2.789673 3.684662 3.607345 4.940710 13 C 5.012949 5.038326 3.630194 2.449505 1.396132 14 C 6.393499 6.320544 4.801041 3.728518 2.411019 15 C 7.109438 6.698586 5.044767 4.230316 2.774226 16 C 6.677271 5.944434 4.250609 3.751426 2.405383 17 C 5.376452 4.563067 2.869452 2.493032 1.398507 18 C 5.046935 4.531023 5.230284 5.751262 6.737763 19 O 5.259698 3.944491 3.695930 4.393409 4.921817 20 C 4.120742 4.220575 3.720025 3.170254 3.606089 21 N 3.849705 3.591420 3.325343 3.201431 3.883649 22 C 5.668993 4.265107 3.472231 4.076188 4.233592 23 H 2.411101 2.783780 2.079309 1.093502 2.170212 24 H 2.156848 2.822212 3.436991 3.590438 4.770154 25 H 3.378977 4.859737 5.463663 5.173448 6.211149 26 H 3.837318 5.632380 6.331597 5.872605 6.928835 27 H 3.369215 4.929085 5.690961 5.329652 6.454983 28 H 2.149999 2.946690 3.786436 3.806076 5.074756 29 H 4.654777 5.059673 3.923615 2.645576 2.150086 30 H 7.054290 7.183282 5.745953 4.593510 3.393478 31 H 8.187081 7.773185 6.110001 5.314440 3.858400 32 H 7.510955 6.592946 4.920176 4.630118 3.388857 33 H 5.314237 4.174574 2.564104 2.706612 2.145999 34 H 5.979476 5.491166 5.993965 6.409947 7.243807 35 H 5.473613 4.773176 5.643153 6.351699 7.391381 36 H 4.708681 4.581084 5.464409 5.867596 6.962165 37 H 5.534452 4.372146 3.291000 3.546908 3.463588 38 H 5.423359 3.847586 2.994496 3.807064 4.013033 39 H 6.761422 5.323566 4.518466 5.092424 5.071859 6 7 8 9 10 6 Al 0.000000 7 O 1.903269 0.000000 8 C 5.440168 3.889428 0.000000 9 C 6.417690 5.014140 1.387221 0.000000 10 C 6.312223 5.184476 2.403942 1.391240 0.000000 11 C 5.196921 4.323846 2.785780 2.414126 1.389675 12 C 3.916290 2.943497 2.429055 2.796717 2.410471 13 C 5.813480 5.714637 5.267572 5.823026 6.126025 14 C 6.889854 6.958291 6.598246 7.114379 7.424761 15 C 7.155908 7.299238 7.365322 8.059861 8.486120 16 C 6.428516 6.516826 7.022306 7.921890 8.452656 17 C 5.265614 5.174145 5.795057 6.791312 7.344486 18 C 1.944867 3.032259 6.421534 7.203619 6.836450 19 O 1.719010 2.925646 6.486658 7.621937 7.719284 20 C 3.066594 3.828930 5.211098 5.765081 5.406496 21 N 1.896161 2.882987 5.107606 5.855296 5.590001 22 C 2.843560 3.697083 6.738262 7.922617 8.169792 23 H 4.255992 3.586117 2.886722 3.629877 3.941504 24 H 5.892055 4.226047 1.085362 2.151277 3.391494 25 H 7.444276 5.977802 2.143135 1.083249 2.152197 26 H 7.286646 6.235235 3.384431 2.145776 1.083719 27 H 5.496661 4.928033 3.868835 3.395782 2.149643 28 H 3.080464 2.537909 3.407056 3.878165 3.395063 29 H 5.897829 5.730441 4.851723 5.185024 5.336267 30 H 7.700979 7.811787 7.187724 7.525470 7.736316 31 H 8.127797 8.352504 8.412314 9.066630 9.484646 32 H 6.962167 7.108730 7.872513 8.846157 9.428934 33 H 4.906058 4.729831 5.805856 6.952026 7.575617 34 H 2.558315 4.010278 7.366596 8.097537 7.637753 35 H 2.558256 3.263451 6.795133 7.649936 7.386299 36 H 2.565192 3.210151 6.045959 6.655984 6.136605 37 H 3.056192 3.968798 6.564024 7.654508 7.846804 38 H 3.327630 3.598374 6.346574 7.616548 8.045159 39 H 3.689333 4.699372 7.826282 9.017891 9.258306 11 12 13 14 15 11 C 0.000000 12 C 1.389165 0.000000 13 C 5.919268 5.370093 0.000000 14 C 7.253258 6.743754 1.386902 0.000000 15 C 8.271483 7.592714 2.400316 1.389321 0.000000 16 C 8.171695 7.300122 2.782491 2.415732 1.393654 17 C 7.021779 6.061311 2.420762 2.791282 2.405984 18 C 5.570063 4.502063 7.540102 8.647442 9.008760 19 O 6.721628 5.392353 6.010391 6.862053 6.788061 20 C 4.382152 3.608197 3.791567 4.807648 5.513863 21 N 4.482086 3.434704 4.437468 5.505130 6.019807 22 C 7.312840 6.002834 5.372076 6.031465 5.735634 23 H 3.620351 2.873060 2.608314 3.993141 4.791901 24 H 3.871084 3.409611 5.400462 6.654393 7.279706 25 H 3.396330 3.879954 6.335496 7.542383 8.490420 26 H 2.145496 3.390152 6.825863 8.057765 9.201045 27 H 1.083058 2.140287 6.487723 7.769305 8.840611 28 H 2.154113 1.081486 5.567004 6.898407 7.673952 29 H 5.172872 4.834643 1.084509 2.148635 3.386322 30 H 7.624483 7.286875 2.145107 1.083242 2.149684 31 H 9.291870 8.650784 3.382531 2.145441 1.084180 32 H 9.130794 8.188477 3.865915 3.395815 2.151217 33 H 7.205833 6.106161 3.396110 3.874325 3.395873 34 H 6.316509 5.334594 7.959585 8.968654 9.302157 35 H 6.193367 5.091530 8.312106 9.431753 9.709790 36 H 4.832395 3.938322 7.648626 8.830558 9.345488 37 H 7.010920 5.792877 4.459730 5.052747 4.817893 38 H 7.336593 6.003978 5.302717 5.992346 5.624507 39 H 8.376666 7.070884 6.152113 6.634655 6.163746 16 17 18 19 20 16 C 0.000000 17 C 1.383553 0.000000 18 C 8.346628 7.199934 0.000000 19 O 5.843301 4.820361 3.175297 0.000000 20 C 5.385380 4.511100 4.256903 3.993019 0.000000 21 N 5.621812 4.590285 3.222097 2.959573 1.170798 22 C 4.683048 3.801261 4.521841 1.393147 4.237766 23 H 4.575062 3.441792 5.779885 5.007387 2.958044 24 H 6.836830 5.627577 7.021021 6.705769 5.868796 25 H 8.408889 7.350284 8.266788 8.576988 6.730742 26 H 9.284918 8.244851 7.696925 8.735205 6.181587 27 H 8.820151 7.722719 5.591327 7.113742 4.508494 28 H 7.327315 6.098115 3.495389 4.687237 3.060045 29 H 3.866718 3.400842 7.462770 6.388649 3.559317 30 H 3.397910 3.874498 9.372567 7.778438 5.325485 31 H 2.148607 3.385700 9.966782 7.668512 6.435072 32 H 1.083451 2.140630 8.880933 6.130569 6.235204 33 H 2.153777 1.083201 6.845905 4.248244 4.826663 34 H 8.693497 7.655157 1.094866 3.487145 4.477353 35 H 8.932832 7.747389 1.094746 3.445987 5.243102 36 H 8.791257 7.610376 1.095754 4.075078 4.272068 37 H 3.909327 3.111858 4.845492 2.079847 3.531735 38 H 4.429661 3.443499 5.071650 2.067990 4.763758 39 H 5.080569 4.435601 5.137433 2.045542 5.090442 21 22 23 24 25 21 N 0.000000 22 C 3.461627 0.000000 23 H 3.200161 4.909095 0.000000 24 H 5.708274 6.810097 3.269515 0.000000 25 H 6.871955 8.796029 4.395306 2.476026 0.000000 26 H 6.470676 9.193871 4.851012 4.285513 2.475653 27 H 4.687280 7.799981 4.378258 4.954133 4.291403 28 H 2.694167 5.457577 3.239827 4.299188 4.961408 29 H 4.360372 5.960353 2.333815 5.152867 5.701194 30 H 6.169638 7.003465 4.664580 7.310779 7.892430 31 H 6.979177 6.552266 5.855278 8.305605 9.453261 32 H 6.358978 4.841369 5.536461 7.606894 9.321419 33 H 4.636798 3.172688 3.783098 5.549557 7.541502 34 H 3.546460 4.791067 6.452561 7.996189 9.173144 35 H 4.151779 4.832152 6.458569 7.298928 8.679830 36 H 3.397261 5.356822 5.693870 6.766746 7.723023 37 H 3.011246 1.101115 4.351687 6.698388 8.517173 38 H 4.012287 1.100378 4.754122 6.254825 8.412291 39 H 4.356723 1.096400 5.952666 7.866441 9.884809 26 27 28 29 30 26 H 0.000000 27 H 2.474206 0.000000 28 H 4.288736 2.475780 0.000000 29 H 5.944541 5.676677 5.113945 0.000000 30 H 8.247201 8.054437 7.472328 2.476280 0.000000 31 H 10.157954 9.829962 8.720124 4.282242 2.474318 32 H 10.290034 9.793992 8.170349 4.950094 4.290645 33 H 8.546428 7.951559 6.089517 4.285849 4.957530 34 H 8.447279 6.206723 4.276368 7.897704 9.646584 35 H 8.268627 6.286799 4.182279 8.290751 10.215414 36 H 6.920068 4.735163 2.928350 7.417947 9.483611 37 H 8.826986 7.465692 5.288721 5.066940 5.986590 38 H 9.098698 7.956932 5.624307 5.953745 7.029733 39 H 10.277151 8.824066 6.477481 6.817137 7.590148 31 32 33 34 35 31 H 0.000000 32 H 2.473694 0.000000 33 H 4.290679 2.484166 0.000000 34 H 10.200507 9.194262 7.352084 0.000000 35 H 10.675805 9.391162 7.260580 1.761734 0.000000 36 H 10.331258 9.424399 7.350213 1.762607 1.762911 37 H 5.637613 4.204966 2.768907 5.055240 5.364227 38 H 6.471381 4.531615 2.582411 5.521510 5.259377 39 H 6.853327 5.032218 3.792057 5.237097 5.365081 36 37 38 39 36 H 0.000000 37 H 5.557035 0.000000 38 H 5.840087 1.773754 0.000000 39 H 6.072621 1.774277 1.773574 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2831109 0.2152182 0.1495881 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2047.0397894869 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2047.0084202010 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46767782 A.U. after 5 cycles Convg = 0.3101D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12719575D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043532 -0.000003453 -0.000024092 2 16 0.000198350 -0.000011398 -0.000124777 3 7 0.000071350 -0.000020057 -0.000122098 4 6 0.000055633 0.000049239 -0.000051575 5 6 0.000055653 0.000079003 -0.000050595 6 13 -0.000170763 -0.000117011 -0.000025647 7 8 0.000043202 -0.000001125 -0.000019218 8 6 0.000081345 -0.000000744 -0.000033416 9 6 0.000032877 -0.000004925 -0.000004675 10 6 -0.000055682 -0.000013977 0.000040588 11 6 -0.000089230 -0.000016355 0.000048387 12 6 -0.000032787 -0.000010963 0.000014986 13 6 0.000062528 0.000200728 0.000055067 14 6 0.000066099 0.000257232 0.000088608 15 6 0.000067565 0.000192401 0.000013960 16 6 0.000060357 0.000066847 -0.000097214 17 6 0.000056218 0.000010234 -0.000130253 18 6 -0.000131630 0.000116613 -0.000066045 19 8 -0.000295759 -0.000244183 0.000051971 20 6 0.000156608 -0.000155349 0.000060425 21 7 0.000080858 -0.000145838 0.000026758 22 6 -0.000272393 -0.000261087 0.000275851 23 1 0.000004088 0.000008928 0.000000539 24 1 0.000011532 0.000000146 -0.000006154 25 1 0.000005121 -0.000000582 -0.000001381 26 1 -0.000008252 -0.000001679 0.000005797 27 1 -0.000012661 -0.000001639 0.000007856 28 1 -0.000004533 -0.000001184 0.000002188 29 1 0.000005142 0.000022169 0.000009352 30 1 0.000006087 0.000030348 0.000014108 31 1 0.000005965 0.000020195 0.000003561 32 1 0.000005268 0.000001075 -0.000012899 33 1 0.000004686 -0.000006860 -0.000017488 34 1 -0.000014857 0.000008394 -0.000005164 35 1 -0.000017491 0.000014153 -0.000007174 36 1 -0.000003770 0.000015401 -0.000007456 37 1 -0.000007531 -0.000025286 0.000029055 38 1 -0.000036003 -0.000022117 0.000025097 39 1 -0.000026722 -0.000027288 0.000033165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295759 RMS 0.000086245 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000059 Magnitude of corrector gradient = 0.0009320375 Magnitude of analytic gradient = 0.0009328771 Magnitude of difference = 0.0000068691 Angle between gradients (degrees)= 0.4189 Pt100 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17238 NET REACTION COORDINATE UP TO THIS POINT = 10.16647 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879746 -1.396357 -0.623210 2 16 0 1.205286 -0.024141 -1.566748 3 7 0 -0.463179 -0.013445 -1.274405 4 6 0 -0.978411 -0.761136 -0.372175 5 6 0 -2.407980 -0.758032 -0.092635 6 13 0 1.202522 2.491994 0.441188 7 8 0 1.746791 1.222742 -0.868422 8 6 0 1.814253 -2.649788 -1.224894 9 6 0 2.326207 -3.747682 -0.548929 10 6 0 2.904618 -3.579814 0.705196 11 6 0 2.971729 -2.319811 1.287485 12 6 0 2.457137 -1.212630 0.624835 13 6 0 -2.888144 -1.601253 0.911188 14 6 0 -4.245693 -1.644799 1.191677 15 6 0 -5.122387 -0.840450 0.474283 16 6 0 -4.646026 0.013726 -0.518579 17 6 0 -3.293181 0.057206 -0.805134 18 6 0 2.874420 3.249506 1.084128 19 8 0 0.017805 3.508516 -0.278607 20 6 0 -0.142525 0.546602 2.393474 21 7 0 0.371399 1.304987 1.664414 22 6 0 -1.315305 3.285192 -0.616157 23 1 0 -0.375794 -1.449029 0.227310 24 1 0 1.369599 -2.767614 -2.207959 25 1 0 2.281592 -4.729656 -1.004084 26 1 0 3.310658 -4.437547 1.228529 27 1 0 3.423964 -2.192984 2.263404 28 1 0 2.499739 -0.229144 1.072613 29 1 0 -2.192166 -2.206729 1.481427 30 1 0 -4.617796 -2.298302 1.971365 31 1 0 -6.184027 -0.872835 0.691825 32 1 0 -5.334822 0.644647 -1.067554 33 1 0 -2.903473 0.715772 -1.571768 34 1 0 2.705930 3.964736 1.895785 35 1 0 3.406146 3.782646 0.289452 36 1 0 3.553229 2.479571 1.467672 37 1 0 -1.831434 2.640394 0.112081 38 1 0 -1.407019 2.805637 -1.602286 39 1 0 -1.855011 4.238638 -0.658118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796702 0.000000 3 N 2.797463 1.693917 0.000000 4 C 2.938636 2.595900 1.280049 0.000000 5 C 4.367329 3.970806 2.394419 1.456647 0.000000 6 Al 4.087891 3.219123 3.463386 4.000110 4.887061 7 O 2.633911 1.528269 2.564556 3.407163 4.667701 8 C 1.391905 2.716933 3.484171 3.477514 4.763192 9 C 2.394488 4.019599 4.717151 4.457712 5.617716 10 C 2.753636 4.548876 5.289600 4.917681 6.068170 11 C 2.386619 4.066579 4.866333 4.559335 5.769329 12 C 1.387355 2.789745 3.684210 3.605671 4.938703 13 C 5.012897 5.038216 3.630208 2.449469 1.396152 14 C 6.393476 6.320492 4.801072 3.728489 2.411017 15 C 7.109387 6.698628 5.044806 4.230286 2.774201 16 C 6.677199 5.944573 4.250674 3.751433 2.405387 17 C 5.376347 4.563209 2.869515 2.493050 1.398516 18 C 5.048607 4.530996 5.229636 5.748945 6.734159 19 O 5.257695 3.943233 3.691499 4.385331 4.911461 20 C 4.118866 4.222050 3.724219 3.171387 3.607644 21 N 3.847804 3.591986 3.327378 3.199773 3.881781 22 C 5.667918 4.267164 3.469930 4.067652 4.220862 23 H 2.411145 2.783660 2.079348 1.093492 2.170166 24 H 2.156855 2.822196 3.437447 3.592938 4.773166 25 H 3.378968 4.859721 5.463468 5.174560 6.212618 26 H 3.837354 5.632435 6.330814 5.871487 6.927274 27 H 3.369239 4.929146 5.690024 5.327042 6.451480 28 H 2.150022 2.946840 3.786014 3.803676 5.071808 29 H 4.654747 5.059422 3.923584 2.645521 2.150110 30 H 7.054316 7.183198 5.745994 4.593494 3.393496 31 H 8.187052 7.773248 6.110051 5.314416 3.858379 32 H 7.510867 6.593140 4.920242 4.630130 3.388861 33 H 5.314135 4.174853 2.564219 2.706685 2.146030 34 H 5.980739 5.491103 5.993270 6.407174 7.239505 35 H 5.475849 4.772933 5.641598 6.348861 7.387003 36 H 4.711173 4.581388 5.464947 5.867110 6.960794 37 H 5.532528 4.374915 3.292009 3.540135 3.453058 38 H 5.423852 3.851370 2.990913 3.797203 3.997588 39 H 6.760384 5.325628 4.516327 5.084086 5.058879 6 7 8 9 10 6 Al 0.000000 7 O 1.903236 0.000000 8 C 5.439482 3.889487 0.000000 9 C 6.416896 5.014271 1.387226 0.000000 10 C 6.311393 5.184726 2.403974 1.391248 0.000000 11 C 5.196131 4.324129 2.785800 2.414111 1.389666 12 C 3.915613 2.943713 2.429037 2.796668 2.410448 13 C 5.805955 5.711793 5.270181 5.824822 6.124805 14 C 6.881812 6.955333 6.600967 7.116298 7.423469 15 C 7.149178 7.296932 7.367352 8.061049 8.484706 16 C 6.424055 6.515537 7.023417 7.922193 8.451236 17 C 5.262399 5.173373 5.795679 6.791195 7.343141 18 C 1.944850 3.031794 6.423177 7.206113 6.839892 19 O 1.719004 2.926095 6.484395 7.619331 7.716604 20 C 3.066777 3.829706 5.209460 5.761358 5.400247 21 N 1.896321 2.883354 5.105896 5.852318 5.585569 22 C 2.843693 3.700509 6.737111 7.920002 8.165906 23 H 4.250704 3.583903 2.889121 3.631413 3.940777 24 H 5.891465 4.226059 1.085365 2.151282 3.391523 25 H 7.443482 5.977914 2.143132 1.083249 2.152194 26 H 7.285786 6.235524 3.384464 2.145790 1.083721 27 H 5.495844 4.928330 3.868858 3.395788 2.149658 28 H 3.079945 2.538213 3.407044 3.878096 3.394984 29 H 5.889313 5.726993 4.855086 5.187733 5.335270 30 H 7.691845 7.808336 7.191027 7.528065 7.735126 31 H 8.120714 8.350071 8.414503 9.067982 9.483216 32 H 6.958869 7.107960 7.873203 8.846066 9.427464 33 H 4.905726 4.730398 5.805536 6.951128 7.574335 34 H 2.558332 4.009903 7.367880 8.099519 7.640499 35 H 2.558274 3.263011 6.797321 7.653430 7.391224 36 H 2.565083 3.209388 6.048493 6.659650 6.141516 37 H 3.055359 3.971752 6.562359 7.650518 7.840469 38 H 3.329243 3.604252 6.346706 7.615283 8.042927 39 H 3.688867 4.702428 7.825288 9.015310 9.254236 11 12 13 14 15 11 C 0.000000 12 C 1.389158 0.000000 13 C 5.915745 5.367034 0.000000 14 C 7.249551 6.740623 1.386906 0.000000 15 C 8.268284 7.590149 2.400322 1.389325 0.000000 16 C 8.169299 7.298374 2.782542 2.415771 1.393668 17 C 7.019854 6.059987 2.420806 2.791300 2.405969 18 C 5.573878 4.505079 7.534383 8.640706 9.002698 19 O 6.719204 5.390340 5.997490 6.848051 6.775095 20 C 4.374713 3.602946 3.787991 4.804429 5.514184 21 N 4.476936 3.430659 4.431502 5.499296 6.016727 22 C 7.308800 6.000148 5.355739 6.013339 5.718728 23 H 3.617754 2.870437 2.608211 3.993050 4.791816 24 H 3.871108 3.409609 5.405354 6.659560 7.283835 25 H 3.396311 3.879905 6.338876 7.546069 8.492961 26 H 2.145496 3.390138 6.824252 8.056006 9.199144 27 H 1.083061 2.140271 6.482388 7.763553 8.835747 28 H 2.154027 1.081464 5.562196 6.893410 7.669974 29 H 5.168772 4.830942 1.084509 2.148649 3.386333 30 H 7.620304 7.283303 2.145122 1.083254 2.149698 31 H 9.288510 8.648102 3.382537 2.145442 1.084183 32 H 9.128691 8.187080 3.865969 3.395863 2.151255 33 H 7.204727 6.105730 3.396160 3.874335 3.395839 34 H 6.319510 5.336884 7.952568 8.960341 9.294785 35 H 6.198772 5.095673 8.306083 9.424532 9.702734 36 H 4.837838 3.942606 7.645527 8.826652 9.342145 37 H 7.003968 5.787965 4.443734 5.035578 4.803939 38 H 7.334468 6.003186 5.285069 5.972494 5.604466 39 H 8.372337 7.068020 6.134689 6.614524 6.144527 16 17 18 19 20 16 C 0.000000 17 C 1.383545 0.000000 18 C 8.342425 7.197179 0.000000 19 O 5.832878 4.811589 3.175592 0.000000 20 C 5.389391 4.516329 4.256999 3.992325 0.000000 21 N 5.622044 4.591816 3.222266 2.959037 1.170810 22 C 4.669659 3.790461 4.521729 1.393196 4.234756 23 H 4.575028 3.441777 5.777047 4.998812 2.954526 24 H 6.839415 5.629302 7.021970 6.703697 5.868878 25 H 8.409951 7.350627 8.269166 8.574294 6.727454 26 H 9.283051 8.243135 7.700775 8.732368 6.174408 27 H 8.816675 7.720060 5.595837 7.111318 4.499122 28 H 7.324810 6.096380 3.498789 4.685711 3.054180 29 H 3.866766 3.400882 7.456450 6.375399 3.551576 30 H 3.397954 3.874528 9.364757 7.763395 5.319746 31 H 2.148607 3.385684 9.960074 7.655109 6.435072 32 H 1.083455 2.140619 8.877313 6.121666 6.240855 33 H 2.153733 1.083193 6.845264 4.243295 4.834728 34 H 8.688550 7.651999 1.094865 3.487425 4.477168 35 H 8.927214 7.743255 1.094752 3.446548 5.243277 36 H 8.789390 7.609653 1.095759 4.075223 4.272245 37 H 3.901160 3.106581 4.843651 2.079893 3.527198 38 H 4.411390 3.427379 5.073910 2.067919 4.761122 39 H 5.065483 4.424287 5.136275 2.045616 5.086841 21 22 23 24 25 21 N 0.000000 22 C 3.459362 0.000000 23 H 3.195024 4.899690 0.000000 24 H 5.707693 6.810213 3.273468 0.000000 25 H 6.869253 8.793516 4.397789 2.476016 0.000000 26 H 6.465751 9.189292 4.850115 4.285538 2.475655 27 H 4.681105 7.795059 4.374622 4.954160 4.291410 28 H 2.689538 5.455003 3.235947 4.299209 4.961338 29 H 4.351724 5.943899 2.333694 5.158714 5.705912 30 H 6.161979 6.984062 4.664501 7.316823 7.897236 31 H 6.975848 6.534865 5.855198 8.310006 9.456103 32 H 6.360869 4.830399 5.536434 7.608765 9.321852 33 H 4.641642 3.168184 3.783147 5.549582 7.540547 34 H 3.546524 4.789777 6.449007 7.996939 9.175062 35 H 4.151988 4.833185 6.455800 7.300033 8.683153 36 H 3.397410 5.356677 5.692945 6.768416 7.726551 37 H 3.007577 1.101129 4.342297 6.698936 8.513544 38 H 4.010742 1.100379 4.744790 6.256003 8.410965 39 H 4.354005 1.096404 5.943199 7.866872 9.882381 26 27 28 29 30 26 H 0.000000 27 H 2.474241 0.000000 28 H 4.288655 2.475650 0.000000 29 H 5.943196 5.670326 5.108028 0.000000 30 H 8.245517 8.047751 7.466490 2.476309 0.000000 31 H 10.155997 9.824773 8.715913 4.282254 2.474320 32 H 10.288101 9.791005 8.168487 4.950145 4.290699 33 H 8.544810 7.950212 6.089361 4.285904 4.957553 34 H 8.450402 6.210333 4.278873 7.889869 9.636822 35 H 8.274210 6.293247 4.186809 8.284595 10.207370 36 H 6.925500 4.741589 2.933095 7.414254 9.478788 37 H 8.819570 7.457140 5.283552 5.049736 5.967534 38 H 9.095807 7.954130 5.623855 5.937134 7.009298 39 H 10.272281 8.818652 6.474592 6.799565 7.568272 31 32 33 34 35 31 H 0.000000 32 H 2.473724 0.000000 33 H 4.290636 2.484099 0.000000 34 H 10.192299 9.190107 7.351537 0.000000 35 H 10.668028 9.385788 7.258178 1.761750 0.000000 36 H 10.327377 9.422938 7.351067 1.762643 1.762907 37 H 5.623517 4.200985 2.772866 5.052045 5.363622 38 H 6.450884 4.514804 2.570573 5.522351 5.263057 39 H 6.832999 5.019312 3.787428 5.234465 5.365220 36 37 38 39 36 H 0.000000 37 H 5.555005 0.000000 38 H 5.842518 1.773834 0.000000 39 H 6.071438 1.774302 1.773595 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833972 0.2152507 0.1497319 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2047.4247005541 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2047.3932974755 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46772339 A.U. after 9 cycles Convg = 0.6505D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12866649D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 114 vectors produced by pass 0 Test12= 3.68D-10 1.00D-07 XBig12= 1.24D-01 9.79D-02. AX will form 114 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 1 Test12= 3.68D-10 1.00D-07 XBig12= 3.95D-02 3.47D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 2 Test12= 3.68D-10 1.00D-07 XBig12= 7.43D-04 5.79D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 3 Test12= 3.68D-10 1.00D-07 XBig12= 8.04D-06 3.67D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 4 Test12= 3.68D-10 1.00D-07 XBig12= 7.55D-08 3.10D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 64 vectors produced by pass 5 Test12= 3.68D-10 1.00D-07 XBig12= 6.04D-10 2.17D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 6 Test12= 3.68D-10 1.00D-07 XBig12= 3.83D-12 1.90D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 638 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037369 0.000021678 -0.000003939 2 16 0.000196664 -0.000012733 -0.000094502 3 7 0.000088205 -0.000030890 -0.000098776 4 6 0.000021327 0.000072765 -0.000033735 5 6 0.000059756 0.000078007 -0.000033635 6 13 -0.000145113 -0.000095817 -0.000042145 7 8 0.000004545 -0.000040322 -0.000008581 8 6 0.000050600 0.000017593 -0.000022591 9 6 0.000029705 0.000001175 -0.000001223 10 6 -0.000057766 -0.000018854 0.000039097 11 6 -0.000066611 -0.000017968 0.000045873 12 6 -0.000060809 -0.000007266 -0.000025013 13 6 0.000082864 0.000213615 0.000038010 14 6 0.000089746 0.000259577 0.000073151 15 6 0.000056974 0.000193454 0.000004632 16 6 0.000124005 0.000047874 -0.000087618 17 6 0.000032070 -0.000018642 -0.000136157 18 6 -0.000156510 0.000096389 -0.000066913 19 8 -0.000308453 -0.000238579 0.000037360 20 6 0.000155177 -0.000146919 0.000049256 21 7 0.000063335 -0.000157092 0.000006075 22 6 -0.000252086 -0.000274190 0.000290896 23 1 0.000004928 0.000008330 -0.000006898 24 1 0.000005427 -0.000003533 -0.000009792 25 1 0.000001767 -0.000002572 -0.000004389 26 1 -0.000004739 -0.000007965 0.000007459 27 1 -0.000012279 -0.000001308 0.000008281 28 1 -0.000009604 0.000002236 -0.000000362 29 1 0.000013182 0.000020347 0.000011641 30 1 0.000010468 0.000032584 0.000009928 31 1 0.000001606 0.000019492 0.000003658 32 1 0.000004550 0.000000993 -0.000012742 33 1 -0.000014693 -0.000040710 -0.000014833 34 1 -0.000016693 0.000011800 -0.000001277 35 1 -0.000016542 0.000016063 -0.000006628 36 1 -0.000005242 0.000012940 -0.000006232 37 1 0.000008854 -0.000013540 0.000018960 38 1 0.000003130 0.000027387 0.000037142 39 1 -0.000019114 -0.000025401 0.000036562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308453 RMS 0.000085965 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879606 -1.396323 -0.623180 2 16 0 1.205243 -0.024173 -1.566711 3 7 0 -0.463152 -0.013432 -1.274369 4 6 0 -0.978392 -0.761053 -0.372106 5 6 0 -2.407894 -0.758010 -0.092612 6 13 0 1.202538 2.491999 0.441121 7 8 0 1.746665 1.222648 -0.868330 8 6 0 1.814012 -2.649758 -1.224829 9 6 0 2.326072 -3.747636 -0.548914 10 6 0 2.904607 -3.579782 0.705168 11 6 0 2.971755 -2.319764 1.287431 12 6 0 2.457031 -1.212603 0.624801 13 6 0 -2.887963 -1.601129 0.911270 14 6 0 -4.245516 -1.644734 1.191705 15 6 0 -5.122273 -0.840450 0.474311 16 6 0 -4.645901 0.013584 -0.518653 17 6 0 -3.293144 0.056937 -0.805332 18 6 0 2.874300 3.249438 1.084218 19 8 0 0.017908 3.508646 -0.278550 20 6 0 -0.142495 0.546546 2.393410 21 7 0 0.371280 1.304874 1.664190 22 6 0 -1.315162 3.285344 -0.616071 23 1 0 -0.375764 -1.448957 0.227340 24 1 0 1.369247 -2.767631 -2.207849 25 1 0 2.281381 -4.729611 -1.004076 26 1 0 3.310723 -4.437523 1.228450 27 1 0 3.424031 -2.192905 2.263330 28 1 0 2.499586 -0.229108 1.072569 29 1 0 -2.191927 -2.206469 1.481597 30 1 0 -4.617574 -2.298215 1.971422 31 1 0 -6.183911 -0.872820 0.691887 32 1 0 -5.334716 0.644409 -1.067720 33 1 0 -2.903551 0.715117 -1.572308 34 1 0 2.705691 3.964618 1.895906 35 1 0 3.406100 3.782673 0.289650 36 1 0 3.553093 2.479502 1.467790 37 1 0 -1.830999 2.639661 0.111535 38 1 0 -1.406698 2.806968 -1.602733 39 1 0 -1.855092 4.238708 -0.656950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796610 0.000000 3 N 2.797310 1.693848 0.000000 4 C 2.938495 2.595830 1.280035 0.000000 5 C 4.367104 3.970673 2.394362 1.456573 0.000000 6 Al 4.087811 3.219087 3.463324 4.000017 4.886988 7 O 2.633777 1.528214 2.564381 3.406941 4.667452 8 C 1.391900 2.716832 3.483984 3.477336 4.762890 9 C 2.394478 4.019495 4.717026 4.457625 5.617518 10 C 2.753658 4.548805 5.289539 4.917665 6.068074 11 C 2.386623 4.066501 4.866269 4.559309 5.769248 12 C 1.387310 2.789635 3.684063 3.605530 4.938505 13 C 5.012604 5.038008 3.630085 2.449336 1.396100 14 C 6.393171 6.320273 4.800932 3.728337 2.410934 15 C 7.109134 6.698473 5.044725 4.230186 2.774175 16 C 6.676900 5.944387 4.250557 3.751288 2.405315 17 C 5.376103 4.563087 2.869460 2.492964 1.398490 18 C 5.048536 4.530972 5.229516 5.748752 6.733955 19 O 5.257699 3.943341 3.691626 4.385395 4.911562 20 C 4.118671 4.221928 3.724111 3.171217 3.607521 21 N 3.847541 3.591739 3.327062 3.199401 3.881450 22 C 5.667856 4.267208 3.470043 4.067710 4.220993 23 H 2.410985 2.783561 2.079303 1.093484 2.170099 24 H 2.156879 2.822147 3.437249 3.592731 4.772798 25 H 3.378951 4.859606 5.463319 5.174452 6.212381 26 H 3.837386 5.632373 6.330783 5.871517 6.927237 27 H 3.369233 4.929060 5.689957 5.327011 6.451414 28 H 2.149961 2.946714 3.785823 3.803470 5.071563 29 H 4.654439 5.059186 3.923446 2.645394 2.150072 30 H 7.053985 7.182956 5.745835 4.593325 3.393399 31 H 8.186804 7.773099 6.109975 5.314320 3.858357 32 H 7.510568 6.592955 4.920121 4.629985 3.388790 33 H 5.313907 4.174778 2.564195 2.706622 2.145991 34 H 5.980627 5.491040 5.993086 6.406895 7.239211 35 H 5.475896 4.773042 5.641602 6.348790 7.386911 36 H 4.711129 4.581374 5.464831 5.866921 6.960583 37 H 5.531506 4.373933 3.290994 3.539167 3.452340 38 H 5.424663 3.852129 2.992116 3.798508 3.998991 39 H 6.760375 5.325925 4.516569 5.084029 5.058780 6 7 8 9 10 6 Al 0.000000 7 O 1.903152 0.000000 8 C 5.439389 3.889365 0.000000 9 C 6.416817 5.014127 1.387228 0.000000 10 C 6.311361 5.184599 2.404003 1.391259 0.000000 11 C 5.196098 4.323984 2.785806 2.414102 1.389670 12 C 3.915554 2.943554 2.428995 2.796632 2.410461 13 C 5.805768 5.711434 5.269831 5.824585 6.124656 14 C 6.881659 6.954988 6.600575 7.116018 7.423300 15 C 7.149095 7.296668 7.367002 8.060803 8.484576 16 C 6.424014 6.515291 7.023002 7.921874 8.451046 17 C 5.262540 5.173251 5.795276 6.790884 7.342986 18 C 1.944756 3.031811 6.423116 7.206020 6.839798 19 O 1.718967 2.926128 6.484395 7.619340 7.716640 20 C 3.066811 3.829489 5.209216 5.761171 5.400146 21 N 1.896352 2.883072 5.105588 5.852085 5.585457 22 C 2.843566 3.700423 6.737043 7.919969 8.165909 23 H 4.250633 3.583668 2.888916 3.631310 3.940757 24 H 5.891396 4.226001 1.085375 2.151276 3.391547 25 H 7.443396 5.977770 2.143117 1.083256 2.152215 26 H 7.285781 6.235407 3.384498 2.145811 1.083731 27 H 5.495798 4.928170 3.868866 3.395795 2.149674 28 H 3.079851 2.538026 3.406992 3.878061 3.395003 29 H 5.889023 5.726562 4.854770 5.187531 5.335118 30 H 7.691663 7.807958 7.190612 7.527757 7.734921 31 H 8.120623 8.349808 8.414160 9.067743 9.483089 32 H 6.958870 7.107747 7.872772 8.845727 9.427267 33 H 4.906238 4.730505 5.805043 6.950716 7.574150 34 H 2.558216 4.009879 7.367771 8.099390 7.640379 35 H 2.558216 3.263184 6.797393 7.653444 7.391204 36 H 2.565017 3.209412 6.048464 6.659575 6.141421 37 H 3.054960 3.970862 6.561245 7.649510 7.839632 38 H 3.329363 3.604596 6.347570 7.616229 8.043900 39 H 3.688612 4.702547 7.825329 9.015292 9.254128 11 12 13 14 15 11 C 0.000000 12 C 1.389182 0.000000 13 C 5.915592 5.366748 0.000000 14 C 7.249402 6.740345 1.386901 0.000000 15 C 8.268181 7.589927 2.400355 1.389327 0.000000 16 C 8.169158 7.298127 2.782503 2.415708 1.393657 17 C 7.019781 6.059828 2.420759 2.791210 2.405931 18 C 5.573760 4.504995 7.534029 8.640385 9.002463 19 O 6.719217 5.390320 5.997463 6.848048 6.775167 20 C 4.374640 3.602793 3.787723 4.804226 5.514063 21 N 4.476876 3.430507 4.431074 5.498930 6.016424 22 C 7.308776 6.000060 5.355753 6.013377 5.718847 23 H 3.617731 2.870290 2.608076 3.992907 4.791724 24 H 3.871124 3.409588 5.404949 6.659086 7.283394 25 H 3.396318 3.879876 6.338617 7.545747 8.492660 26 H 2.145525 3.390176 6.824181 8.055915 9.199080 27 H 1.083063 2.140294 6.482248 7.763429 8.835668 28 H 2.154055 1.081467 5.561848 6.893083 7.669706 29 H 5.168573 4.830598 1.084517 2.148677 3.386378 30 H 7.620119 7.282992 2.145088 1.083247 2.149684 31 H 9.288409 8.647880 3.382578 2.145470 1.084188 32 H 9.128555 8.186845 3.865933 3.395811 2.151232 33 H 7.204709 6.105671 3.396086 3.874214 3.395757 34 H 6.319374 5.336774 7.952108 8.959911 9.294440 35 H 6.198706 5.095668 8.305840 9.424313 9.702603 36 H 4.837710 3.942540 7.645160 8.826315 9.341898 37 H 7.003219 5.787105 4.443090 5.035146 4.803672 38 H 7.335345 6.003937 5.286367 5.973727 5.605646 39 H 8.372134 7.067820 6.134316 6.614116 6.144271 16 17 18 19 20 16 C 0.000000 17 C 1.383480 0.000000 18 C 8.342264 7.197209 0.000000 19 O 5.833029 4.811949 3.175421 0.000000 20 C 5.389325 4.516443 4.256837 3.992384 0.000000 21 N 5.621774 4.591719 3.222236 2.959007 1.170807 22 C 4.669875 3.790890 4.521489 1.393147 4.234753 23 H 4.574888 3.441691 5.776857 4.998873 2.954371 24 H 6.838899 5.628776 7.021966 6.703728 5.868622 25 H 8.409564 7.350228 8.269083 8.574297 6.727251 26 H 9.282919 8.243027 7.700690 8.732427 6.174366 27 H 8.816565 7.720033 5.595677 7.111294 4.499069 28 H 7.324539 6.096233 3.498689 4.685622 3.053990 29 H 3.866733 3.400842 7.455970 6.375267 3.551151 30 H 3.397895 3.874431 9.364388 7.763356 5.319499 31 H 2.148626 3.385653 9.959825 7.655165 6.434943 32 H 1.083458 2.140558 8.877215 6.121864 6.240845 33 H 2.153631 1.083161 6.845690 4.244117 4.835159 34 H 8.688306 7.651971 1.094874 3.487168 4.476928 35 H 8.927156 7.743382 1.094755 3.446417 5.243172 36 H 8.789210 7.609656 1.095759 4.075092 4.272056 37 H 3.900909 3.106280 4.843323 2.079846 3.526915 38 H 4.412557 3.428877 5.073700 2.067684 4.762024 39 H 5.065512 4.424615 5.135900 2.045558 5.086231 21 22 23 24 25 21 N 0.000000 22 C 3.459181 0.000000 23 H 3.194715 4.899737 0.000000 24 H 5.707357 6.810163 3.273241 0.000000 25 H 6.868998 8.793473 4.397668 2.475969 0.000000 26 H 6.465703 9.189328 4.850148 4.285560 2.475688 27 H 4.681102 7.795005 4.374604 4.954179 4.291441 28 H 2.689387 5.454831 3.235751 4.299176 4.961309 29 H 4.351196 5.943816 2.333545 5.158379 5.705724 30 H 6.161599 6.984066 4.664334 7.316330 7.896888 31 H 6.975547 6.534968 5.855109 8.309571 9.455807 32 H 6.360655 4.830666 5.536295 7.608221 9.321430 33 H 4.641902 3.169138 3.783075 5.548896 7.539991 34 H 3.546463 4.789435 6.448742 7.996878 9.174941 35 H 4.151985 4.833009 6.455721 7.300189 8.683184 36 H 3.397390 5.356469 5.692752 6.768450 7.726492 37 H 3.007063 1.101093 4.341419 6.697755 8.512486 38 H 4.011269 1.100329 4.746040 6.256851 8.411916 39 H 4.353367 1.096402 5.943056 7.867047 9.882390 26 27 28 29 30 26 H 0.000000 27 H 2.474293 0.000000 28 H 4.288706 2.475684 0.000000 29 H 5.943134 5.670122 5.107598 0.000000 30 H 8.245395 8.047590 7.466131 2.476309 0.000000 31 H 10.155938 9.824694 8.715642 4.282312 2.474343 32 H 10.287956 9.790909 8.168241 4.950116 4.290655 33 H 8.544656 7.950283 6.089403 4.285839 4.957426 34 H 8.450298 6.210161 4.278750 7.889273 9.636336 35 H 8.274180 6.293112 4.186778 8.284230 10.207100 36 H 6.925407 4.741406 2.933026 7.413756 9.478397 37 H 8.818806 7.456491 5.282745 5.048992 5.967143 38 H 9.096830 7.954943 5.624416 5.938369 7.010506 39 H 10.272164 8.818323 6.474244 6.799055 7.567761 31 32 33 34 35 31 H 0.000000 32 H 2.473729 0.000000 33 H 4.290558 2.483983 0.000000 34 H 10.191932 9.189940 7.351962 0.000000 35 H 10.667883 9.385788 7.258683 1.761742 0.000000 36 H 10.327116 9.422819 7.351428 1.762652 1.762917 37 H 5.623359 4.200916 2.773006 5.051836 5.363340 38 H 6.451967 4.515775 2.572418 5.521989 5.262712 39 H 6.832697 5.019511 3.788514 5.233826 5.365088 36 37 38 39 36 H 0.000000 37 H 5.554595 0.000000 38 H 5.842506 1.773905 0.000000 39 H 6.071062 1.774289 1.773539 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2834013 0.2152648 0.1497382 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2047.4693517354 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2047.4379485355 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46772357 A.U. after 6 cycles Convg = 0.7525D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12964081D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040352 -0.000031234 -0.000036188 2 16 0.000181079 -0.000011799 -0.000134338 3 7 0.000047080 -0.000012485 -0.000131917 4 6 0.000090261 0.000030135 -0.000057964 5 6 0.000050259 0.000071796 -0.000056257 6 13 -0.000189248 -0.000127243 -0.000015060 7 8 0.000079077 0.000033171 -0.000015991 8 6 0.000083456 -0.000024830 -0.000034654 9 6 0.000017834 -0.000012505 -0.000003543 10 6 -0.000047502 -0.000011024 0.000025835 11 6 -0.000090621 -0.000013893 0.000034984 12 6 0.000004533 -0.000018005 0.000046218 13 6 0.000050108 0.000197541 0.000079526 14 6 0.000045388 0.000250894 0.000106358 15 6 0.000082871 0.000184220 0.000018461 16 6 -0.000007876 0.000056205 -0.000107280 17 6 0.000073947 0.000009820 -0.000141745 18 6 -0.000106887 0.000130499 -0.000051839 19 8 -0.000281658 -0.000236109 0.000059671 20 6 0.000148553 -0.000142443 0.000047648 21 7 0.000076605 -0.000135331 0.000038376 22 6 -0.000253390 -0.000232018 0.000260166 23 1 0.000003352 0.000010215 0.000005668 24 1 0.000015229 0.000003427 0.000001832 25 1 0.000006115 0.000001289 0.000002698 26 1 -0.000011360 0.000005691 0.000000856 27 1 -0.000011486 -0.000001967 0.000001961 28 1 0.000001221 -0.000003591 0.000003542 29 1 -0.000003442 0.000026637 0.000005995 30 1 0.000004650 0.000033235 0.000012866 31 1 0.000011729 0.000020387 0.000002396 32 1 0.000006074 -0.000003604 -0.000012411 33 1 0.000002057 -0.000010075 -0.000015350 34 1 -0.000013613 0.000003895 -0.000007965 35 1 -0.000019721 0.000009768 -0.000003776 36 1 -0.000005910 0.000020503 -0.000008359 37 1 -0.000011920 -0.000034749 0.000021502 38 1 -0.000034262 -0.000010826 0.000018334 39 1 -0.000032931 -0.000025597 0.000039742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281658 RMS 0.000084005 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000019 Magnitude of corrector gradient = 0.0008891873 Magnitude of analytic gradient = 0.0009086579 Magnitude of difference = 0.0001511678 Angle between gradients (degrees)= 9.5666 Pt101 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879721 -1.396394 -0.623200 2 16 0 1.205287 -0.024143 -1.566710 3 7 0 -0.463185 -0.013433 -1.274385 4 6 0 -0.978412 -0.761120 -0.372155 5 6 0 -2.407987 -0.758063 -0.092647 6 13 0 1.202522 2.491993 0.441211 7 8 0 1.746823 1.222714 -0.868358 8 6 0 1.814091 -2.649835 -1.224850 9 6 0 2.326081 -3.747737 -0.548931 10 6 0 2.904674 -3.579863 0.705106 11 6 0 2.971906 -2.319853 1.287365 12 6 0 2.457260 -1.212665 0.624771 13 6 0 -2.888111 -1.601067 0.911358 14 6 0 -4.245661 -1.644621 1.191833 15 6 0 -5.122394 -0.840424 0.474326 16 6 0 -4.646083 0.013507 -0.518742 17 6 0 -3.293260 0.056877 -0.805380 18 6 0 2.874351 3.249582 1.084195 19 8 0 0.017843 3.508572 -0.278475 20 6 0 -0.142607 0.546613 2.393404 21 7 0 0.371358 1.304983 1.664379 22 6 0 -1.315175 3.285440 -0.616230 23 1 0 -0.375784 -1.448981 0.227345 24 1 0 1.369309 -2.767662 -2.207855 25 1 0 2.281358 -4.729720 -1.004056 26 1 0 3.310757 -4.437600 1.228395 27 1 0 3.424271 -2.193028 2.263220 28 1 0 2.499940 -0.229169 1.072525 29 1 0 -2.192113 -2.206388 1.481728 30 1 0 -4.617736 -2.297991 1.971633 31 1 0 -6.184025 -0.872782 0.691905 32 1 0 -5.334900 0.644260 -1.067876 33 1 0 -2.903679 0.715027 -1.572383 34 1 0 2.705765 3.964839 1.895806 35 1 0 3.406080 3.782716 0.289523 36 1 0 3.553186 2.479717 1.467816 37 1 0 -1.830989 2.639007 0.110738 38 1 0 -1.406588 2.807956 -1.603335 39 1 0 -1.855286 4.238767 -0.656245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796704 0.000000 3 N 2.797469 1.693921 0.000000 4 C 2.938626 2.595889 1.280044 0.000000 5 C 4.367310 3.970800 2.394417 1.456646 0.000000 6 Al 4.087925 3.219115 3.463382 4.000098 4.887089 7 O 2.633912 1.528270 2.564577 3.407157 4.667724 8 C 1.391907 2.716941 3.484114 3.477414 4.763048 9 C 2.394487 4.019602 4.717130 4.457669 5.617628 10 C 2.753627 4.548869 5.289639 4.917739 6.068223 11 C 2.386609 4.066567 4.866414 4.559460 5.769478 12 C 1.387350 2.789733 3.684284 3.605773 4.938824 13 C 5.012882 5.038196 3.630195 2.449462 1.396137 14 C 6.393455 6.320471 4.801055 3.728478 2.411000 15 C 7.109380 6.698633 5.044812 4.230296 2.774211 16 C 6.677189 5.944593 4.250689 3.751445 2.405400 17 C 5.376330 4.563236 2.869536 2.493055 1.398508 18 C 5.048720 4.531042 5.229657 5.748953 6.734186 19 O 5.257767 3.943304 3.691578 4.385381 4.911553 20 C 4.118858 4.221977 3.724124 3.171285 3.607572 21 N 3.847807 3.591929 3.327314 3.199708 3.881760 22 C 5.668067 4.267258 3.470104 4.067878 4.221173 23 H 2.411120 2.783628 2.079334 1.093487 2.170164 24 H 2.156856 2.822209 3.437321 3.592743 4.772899 25 H 3.378968 4.859728 5.463419 5.174475 6.212462 26 H 3.837343 5.632426 6.330861 5.871562 6.927350 27 H 3.369226 4.929129 5.690132 5.327211 6.451702 28 H 2.150016 2.946816 3.786111 3.803814 5.071992 29 H 4.654744 5.059396 3.923570 2.645515 2.150093 30 H 7.054288 7.183165 5.745966 4.593473 3.393467 31 H 8.187043 7.773254 6.110056 5.314424 3.858387 32 H 7.510843 6.593151 4.920245 4.630130 3.388864 33 H 5.314129 4.174926 2.564267 2.706697 2.146002 34 H 5.980849 5.491122 5.993246 6.407143 7.239489 35 H 5.475949 4.772973 5.641611 6.348861 7.387023 36 H 4.711376 4.581516 5.465044 5.867188 6.960879 37 H 5.531049 4.373234 3.290121 3.538493 3.451721 38 H 5.425593 3.852794 2.993068 3.799664 4.000184 39 H 6.760651 5.326205 4.516774 5.084140 5.058797 6 7 8 9 10 6 Al 0.000000 7 O 1.903236 0.000000 8 C 5.439501 3.889504 0.000000 9 C 6.416931 5.014275 1.387224 0.000000 10 C 6.311450 5.184704 2.403966 1.391244 0.000000 11 C 5.196207 4.324090 2.785794 2.414109 1.389666 12 C 3.915681 2.943675 2.429037 2.796672 2.410448 13 C 5.805812 5.711719 5.270104 5.824812 6.124910 14 C 6.881694 6.955276 6.600864 7.116259 7.423567 15 C 7.149172 7.296950 7.367224 8.060974 8.484787 16 C 6.424218 6.515647 7.023234 7.922054 8.451274 17 C 5.262683 5.173546 5.795453 6.791013 7.343149 18 C 1.944834 3.031827 6.423313 7.206259 6.840025 19 O 1.718965 2.926172 6.484451 7.619391 7.716679 20 C 3.066747 3.829641 5.209387 5.761354 5.400378 21 N 1.896303 2.883302 5.105850 5.852321 5.585662 22 C 2.843684 3.700573 6.737226 7.920155 8.166116 23 H 4.250655 3.583850 2.889026 3.631385 3.940852 24 H 5.891464 4.226093 1.085363 2.151277 3.391513 25 H 7.443509 5.977927 2.143131 1.083250 2.152191 26 H 7.285848 6.235496 3.384454 2.145783 1.083720 27 H 5.495936 4.928276 3.868848 3.395782 2.149654 28 H 3.080029 2.538144 3.407043 3.878100 3.394990 29 H 5.889058 5.726854 4.855087 5.187813 5.335430 30 H 7.691654 7.808234 7.190945 7.528054 7.735240 31 H 8.120692 8.350083 8.414376 9.067908 9.483296 32 H 6.959119 7.108109 7.872977 8.845879 9.427473 33 H 4.906429 4.730810 5.805206 6.950835 7.574298 34 H 2.558292 4.009915 7.368004 8.099674 7.640671 35 H 2.558250 3.263040 6.797460 7.653570 7.391325 36 H 2.565091 3.209472 6.048736 6.659898 6.141727 37 H 3.054997 3.970548 6.560659 7.648980 7.839268 38 H 3.329783 3.605162 6.348505 7.617198 8.044882 39 H 3.688605 4.702845 7.825629 9.015519 9.254267 11 12 13 14 15 11 C 0.000000 12 C 1.389157 0.000000 13 C 5.915897 5.367120 0.000000 14 C 7.249713 6.740720 1.386905 0.000000 15 C 8.268461 7.590280 2.400332 1.389320 0.000000 16 C 8.169477 7.298534 2.782535 2.415739 1.393648 17 C 7.020024 6.060161 2.420767 2.791240 2.405935 18 C 5.573993 4.505184 7.534230 8.640566 9.002667 19 O 6.719292 5.390425 5.997389 6.847969 6.775139 20 C 4.374946 3.603115 3.787714 4.804199 5.514073 21 N 4.477101 3.430791 4.431287 5.499121 6.016669 22 C 7.309040 6.000359 5.355894 6.013514 5.719002 23 H 3.617885 2.870528 2.608216 3.993051 4.791831 24 H 3.871100 3.409608 5.405189 6.659354 7.283581 25 H 3.396310 3.879909 6.338824 7.545975 8.492807 26 H 2.145495 3.390136 6.824397 8.056148 9.199257 27 H 1.083057 2.140266 6.482600 7.763792 8.836015 28 H 2.154035 1.081466 5.562299 6.893538 7.670166 29 H 5.168921 4.830997 1.084504 2.148646 3.386335 30 H 7.620457 7.283374 2.145108 1.083245 2.149677 31 H 9.288685 8.648228 3.382545 2.145442 1.084181 32 H 9.128864 8.187245 3.865959 3.395836 2.151240 33 H 7.204940 6.105993 3.396101 3.874242 3.395753 34 H 6.319682 5.337024 7.952351 8.960131 9.294688 35 H 6.198835 5.095732 8.305940 9.424399 9.702703 36 H 4.838008 3.942774 7.645439 8.826570 9.342164 37 H 7.003039 5.786941 4.442604 5.034768 4.803331 38 H 7.336334 6.004930 5.287540 5.974843 5.606653 39 H 8.372270 7.068038 6.134147 6.613890 6.144132 16 17 18 19 20 16 C 0.000000 17 C 1.383535 0.000000 18 C 8.342572 7.197450 0.000000 19 O 5.833130 4.811988 3.175465 0.000000 20 C 5.389442 4.516489 4.257007 3.992227 0.000000 21 N 5.622156 4.592048 3.222274 2.958962 1.170796 22 C 4.670117 3.791071 4.521599 1.393128 4.234854 23 H 4.575037 3.441772 5.777029 4.998813 2.954417 24 H 6.839075 5.628900 7.022105 6.703736 5.868722 25 H 8.409706 7.350330 8.269322 8.574346 6.727409 26 H 9.283111 8.243156 7.700909 8.732444 6.174573 27 H 8.816956 7.720337 5.595937 7.111413 4.499467 28 H 7.325071 6.096681 3.498861 4.685799 3.054442 29 H 3.866753 3.400846 7.456184 6.375185 3.551146 30 H 3.397910 3.874460 9.364533 7.763231 5.319440 31 H 2.148591 3.385653 9.960018 7.655134 6.434945 32 H 1.083451 2.140611 8.877550 6.122033 6.240985 33 H 2.153662 1.083157 6.845947 4.244217 4.835219 34 H 8.688655 7.652246 1.094863 3.487205 4.477175 35 H 8.927348 7.743504 1.094748 3.446436 5.243268 36 H 8.789573 7.609954 1.095753 4.075134 4.272293 37 H 3.900545 3.105625 4.843618 2.079858 3.526941 38 H 4.413571 3.429971 5.073883 2.067637 4.762903 39 H 5.065597 4.424727 5.135862 2.045607 5.085826 21 22 23 24 25 21 N 0.000000 22 C 3.459449 0.000000 23 H 3.194935 4.899880 0.000000 24 H 5.707587 6.810270 3.273297 0.000000 25 H 6.869228 8.793649 4.397726 2.476013 0.000000 26 H 6.465865 9.189518 4.850209 4.285526 2.475648 27 H 4.681343 7.795332 4.374793 4.954149 4.291404 28 H 2.689754 5.455225 3.236056 4.299205 4.961343 29 H 4.351376 5.943957 2.333707 5.158661 5.705985 30 H 6.161728 6.984171 4.664495 7.316654 7.897184 31 H 6.975774 6.535116 5.855210 8.309756 9.455948 32 H 6.361065 4.830942 5.536432 7.608363 9.321540 33 H 4.642256 3.169321 3.783147 5.548997 7.540084 34 H 3.546526 4.789558 6.448965 7.997044 9.175220 35 H 4.151979 4.833003 6.455774 7.300191 8.683313 36 H 3.397449 5.356620 5.692999 6.768668 7.726816 37 H 3.007283 1.101100 4.340837 6.697003 8.511892 38 H 4.012229 1.100329 4.747154 6.257681 8.412886 39 H 4.353197 1.096427 5.943074 7.867372 9.882639 26 27 28 29 30 26 H 0.000000 27 H 2.474238 0.000000 28 H 4.288660 2.475658 0.000000 29 H 5.943405 5.670509 5.108052 0.000000 30 H 8.245686 8.047975 7.466574 2.476297 0.000000 31 H 10.156114 9.825041 8.716098 4.282253 2.474305 32 H 10.288127 9.791296 8.168776 4.950130 4.290662 33 H 8.544772 7.950571 6.089839 4.285858 4.957451 34 H 8.450587 6.210521 4.279002 7.889531 9.636517 35 H 8.274308 6.293277 4.186814 8.284352 10.207160 36 H 6.925703 4.741712 2.933197 7.414056 9.478622 37 H 8.818451 7.456507 5.282842 5.048552 5.966812 38 H 9.097809 7.955960 5.625418 5.939555 7.011602 39 H 10.272254 8.818445 6.474495 6.798852 7.567435 31 32 33 34 35 31 H 0.000000 32 H 2.473714 0.000000 33 H 4.290549 2.484023 0.000000 34 H 10.192170 9.190318 7.352242 0.000000 35 H 10.667975 9.386009 7.258820 1.761748 0.000000 36 H 10.327370 9.423200 7.351737 1.762635 1.762902 37 H 5.623109 4.200660 2.772230 5.052369 5.363480 38 H 6.452896 4.516628 2.573439 5.522120 5.262589 39 H 6.832527 5.019724 3.788823 5.233659 5.365112 36 37 38 39 36 H 0.000000 37 H 5.554851 0.000000 38 H 5.842865 1.773896 0.000000 39 H 6.071034 1.774284 1.773563 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833907 0.2152498 0.1497298 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2047.4200477364 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2047.3886463163 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46772350 A.U. after 6 cycles Convg = 0.5726D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12931738D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041778 -0.000005482 -0.000023017 2 16 0.000192576 -0.000011410 -0.000115373 3 7 0.000069364 -0.000016600 -0.000117505 4 6 0.000052286 0.000047518 -0.000047504 5 6 0.000051146 0.000072758 -0.000047655 6 13 -0.000164918 -0.000112082 -0.000020218 7 8 0.000044272 -0.000000866 -0.000013085 8 6 0.000072317 -0.000004167 -0.000030412 9 6 0.000026186 -0.000007318 -0.000005645 10 6 -0.000050386 -0.000017384 0.000034299 11 6 -0.000076359 -0.000018701 0.000039759 12 6 -0.000022818 -0.000013731 0.000010478 13 6 0.000060595 0.000204089 0.000060575 14 6 0.000063129 0.000258201 0.000094428 15 6 0.000064012 0.000187603 0.000015016 16 6 0.000053039 0.000052177 -0.000102295 17 6 0.000049491 -0.000004131 -0.000138044 18 6 -0.000128816 0.000116512 -0.000061973 19 8 -0.000273490 -0.000230941 0.000063383 20 6 0.000141030 -0.000157427 0.000063708 21 7 0.000083106 -0.000132091 0.000018145 22 6 -0.000266522 -0.000231872 0.000258415 23 1 0.000003799 0.000008900 0.000000925 24 1 0.000010738 -0.000000034 -0.000004638 25 1 0.000004179 -0.000000828 -0.000001148 26 1 -0.000008005 -0.000001642 0.000004706 27 1 -0.000010785 -0.000001740 0.000007065 28 1 -0.000002840 -0.000001097 0.000001358 29 1 0.000005256 0.000023044 0.000010491 30 1 0.000006681 0.000032186 0.000013590 31 1 0.000005690 0.000019967 0.000003685 32 1 0.000004849 -0.000001050 -0.000013544 33 1 0.000005657 -0.000006967 -0.000019544 34 1 -0.000015188 0.000009198 -0.000004605 35 1 -0.000017555 0.000013641 -0.000006356 36 1 -0.000004247 0.000016360 -0.000007357 37 1 -0.000007601 -0.000030831 0.000022469 38 1 -0.000040490 -0.000019096 0.000018136 39 1 -0.000021153 -0.000034665 0.000039291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273490 RMS 0.000082668 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001514 Magnitude of corrector gradient = 0.0008973322 Magnitude of analytic gradient = 0.0008941858 Magnitude of difference = 0.0000337929 Angle between gradients (degrees)= 2.1522 Pt101 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879764 -1.396397 -0.623209 2 16 0 1.205296 -0.024145 -1.566703 3 7 0 -0.463180 -0.013433 -1.274360 4 6 0 -0.978435 -0.761134 -0.372156 5 6 0 -2.408017 -0.758048 -0.092639 6 13 0 1.202522 2.492001 0.441221 7 8 0 1.746828 1.222717 -0.868353 8 6 0 1.814170 -2.649834 -1.224876 9 6 0 2.326147 -3.747740 -0.548952 10 6 0 2.904694 -3.579877 0.705111 11 6 0 2.971919 -2.319868 1.287375 12 6 0 2.457291 -1.212676 0.624772 13 6 0 -2.888170 -1.601117 0.911291 14 6 0 -4.245722 -1.644661 1.191762 15 6 0 -5.122439 -0.840408 0.474303 16 6 0 -4.646101 0.013593 -0.518683 17 6 0 -3.293270 0.056987 -0.805288 18 6 0 2.874375 3.249609 1.084130 19 8 0 0.017804 3.508504 -0.278516 20 6 0 -0.142611 0.546650 2.393445 21 7 0 0.371411 1.305023 1.664455 22 6 0 -1.315229 3.285336 -0.616254 23 1 0 -0.375823 -1.449035 0.227315 24 1 0 1.369417 -2.767658 -2.207896 25 1 0 2.281443 -4.729719 -1.004090 26 1 0 3.310754 -4.437618 1.228410 27 1 0 3.424263 -2.193045 2.263243 28 1 0 2.499973 -0.229180 1.072528 29 1 0 -2.192189 -2.206501 1.481612 30 1 0 -4.617809 -2.298071 1.971514 31 1 0 -6.184074 -0.872769 0.691863 32 1 0 -5.334905 0.644402 -1.067766 33 1 0 -2.903654 0.715239 -1.572186 34 1 0 2.705831 3.964891 1.895729 35 1 0 3.406082 3.782710 0.289423 36 1 0 3.553211 2.479745 1.467747 37 1 0 -1.831192 2.639439 0.111077 38 1 0 -1.406717 2.807206 -1.603049 39 1 0 -1.855143 4.238698 -0.656907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796709 0.000000 3 N 2.797495 1.693928 0.000000 4 C 2.938688 2.595915 1.280045 0.000000 5 C 4.367386 3.970833 2.394432 1.456655 0.000000 6 Al 4.087947 3.219123 3.463377 4.000130 4.887108 7 O 2.633919 1.528271 2.564575 3.407188 4.667751 8 C 1.391909 2.716950 3.484162 3.477493 4.763158 9 C 2.394490 4.019613 4.717162 4.457727 5.617720 10 C 2.753633 4.548881 5.289651 4.917774 6.068280 11 C 2.386615 4.066579 4.866419 4.559494 5.769526 12 C 1.387353 2.789742 3.684296 3.605824 4.938885 13 C 5.012963 5.038230 3.630204 2.449468 1.396133 14 C 6.393539 6.320507 4.801071 3.728489 2.411002 15 C 7.109466 6.698673 5.044839 4.230313 2.774219 16 C 6.677269 5.944630 4.250718 3.751460 2.405404 17 C 5.376408 4.563270 2.869564 2.493068 1.398508 18 C 5.048726 4.531027 5.229646 5.748997 6.734224 19 O 5.257733 3.943243 3.691488 4.385323 4.911478 20 C 4.118936 4.222018 3.724144 3.171348 3.607619 21 N 3.847884 3.591996 3.327387 3.199824 3.881864 22 C 5.668038 4.267208 3.470009 4.067792 4.221056 23 H 2.411189 2.783657 2.079330 1.093487 2.170172 24 H 2.156859 2.822220 3.437391 3.592838 4.773033 25 H 3.378972 4.859738 5.463457 5.174535 6.212563 26 H 3.837350 5.632438 6.330865 5.871583 6.927391 27 H 3.369233 4.929141 5.690129 5.327237 6.451735 28 H 2.150018 2.946823 3.786120 3.803867 5.072049 29 H 4.654820 5.059428 3.923570 2.645514 2.150085 30 H 7.054365 7.183194 5.745973 4.593475 3.393461 31 H 8.187129 7.773292 6.110083 5.314441 3.858395 32 H 7.510922 6.593188 4.920277 4.630144 3.388866 33 H 5.314194 4.174948 2.564289 2.706699 2.145994 34 H 5.980873 5.491124 5.993259 6.407216 7.239558 35 H 5.475920 4.772924 5.641570 6.348873 7.387030 36 H 4.711369 4.581490 5.465024 5.867227 6.960916 37 H 5.531577 4.373772 3.290687 3.539012 3.452122 38 H 5.425065 3.852335 2.992374 3.798891 3.999373 39 H 6.760545 5.325960 4.516573 5.084095 5.058809 6 7 8 9 10 6 Al 0.000000 7 O 1.903243 0.000000 8 C 5.439527 3.889511 0.000000 9 C 6.416957 5.014287 1.387224 0.000000 10 C 6.311476 5.184723 2.403970 1.391247 0.000000 11 C 5.196231 4.324109 2.785797 2.414112 1.389667 12 C 3.915707 2.943691 2.429038 2.796672 2.410449 13 C 5.805888 5.711775 5.270200 5.824894 6.124971 14 C 6.881762 6.955328 6.600970 7.116354 7.423634 15 C 7.149208 7.296988 7.367345 8.061083 8.484858 16 C 6.424198 6.515657 7.023365 7.922171 8.451344 17 C 5.262626 5.173538 5.795591 6.791134 7.343217 18 C 1.944838 3.031806 6.423315 7.206275 6.840062 19 O 1.718970 2.926133 6.484416 7.619360 7.716657 20 C 3.066750 3.829670 5.209486 5.761445 5.400441 21 N 1.896303 2.883342 5.105946 5.852399 5.585706 22 C 2.843713 3.700560 6.737195 7.920120 8.166082 23 H 4.250728 3.583907 2.889091 3.631429 3.940884 24 H 5.891492 4.226098 1.085364 2.151276 3.391516 25 H 7.443536 5.977937 2.143131 1.083250 2.152195 26 H 7.285872 6.235518 3.384457 2.145786 1.083720 27 H 5.495958 4.928298 3.868854 3.395788 2.149658 28 H 3.080058 2.538160 3.407045 3.878102 3.394991 29 H 5.889177 5.726930 4.855155 5.187867 5.335479 30 H 7.691738 7.808290 7.191036 7.528134 7.735299 31 H 8.120733 8.350122 8.414497 9.068017 9.483370 32 H 6.959067 7.108105 7.873115 8.846004 9.427545 33 H 4.906259 4.730740 5.805360 6.950972 7.574365 34 H 2.558307 4.009907 7.368027 8.099709 7.640722 35 H 2.558251 3.262995 6.797420 7.653549 7.391338 36 H 2.565082 3.209440 6.048724 6.659905 6.141759 37 H 3.055185 3.970971 6.561238 7.649520 7.839731 38 H 3.329643 3.604889 6.347946 7.616608 8.044296 39 H 3.688652 4.702664 7.825492 9.015433 9.254256 11 12 13 14 15 11 C 0.000000 12 C 1.389158 0.000000 13 C 5.915968 5.367209 0.000000 14 C 7.249785 6.740807 1.386906 0.000000 15 C 8.268525 7.590358 2.400332 1.389317 0.000000 16 C 8.169524 7.298590 2.782524 2.415726 1.393642 17 C 7.020062 6.060204 2.420756 2.791233 2.405937 18 C 5.574038 4.505214 7.534344 8.640674 9.002731 19 O 6.719280 5.390414 5.997378 6.847954 6.775091 20 C 4.374998 3.603182 3.787846 4.804311 5.514138 21 N 4.477126 3.430837 4.431453 5.499272 6.016787 22 C 7.309018 6.000347 5.355834 6.013449 5.718909 23 H 3.617935 2.870605 2.608225 3.993063 4.791847 24 H 3.871104 3.409611 5.405292 6.659473 7.283727 25 H 3.396314 3.879910 6.338906 7.546074 8.492929 26 H 2.145496 3.390138 6.824438 8.056195 9.199312 27 H 1.083059 2.140268 6.482666 7.763857 8.836065 28 H 2.154035 1.081467 5.562399 6.893635 7.670243 29 H 5.169003 4.831100 1.084502 2.148645 3.386332 30 H 7.620530 7.283463 2.145104 1.083239 2.149668 31 H 9.288753 8.648308 3.382547 2.145442 1.084181 32 H 9.128905 8.187291 3.865946 3.395820 2.151227 33 H 7.204951 6.105998 3.396086 3.874233 3.395756 34 H 6.319738 5.337068 7.952509 8.960286 9.294792 35 H 6.198860 5.095738 8.306017 9.424472 9.702736 36 H 4.838049 3.942793 7.645552 8.826678 9.342230 37 H 7.003447 5.787379 4.442956 5.035012 4.803496 38 H 7.335795 6.004431 5.286768 5.974114 5.605985 39 H 8.372308 7.068045 6.134316 6.614103 6.144280 16 17 18 19 20 16 C 0.000000 17 C 1.383538 0.000000 18 C 8.342564 7.197401 0.000000 19 O 5.833017 4.811826 3.175505 0.000000 20 C 5.389440 4.516450 4.257052 3.992203 0.000000 21 N 5.622217 4.592071 3.222269 2.958970 1.170801 22 C 4.669960 3.790860 4.521655 1.393143 4.234822 23 H 4.575049 3.441783 5.777125 4.998799 2.954533 24 H 6.839244 5.629083 7.022096 6.703698 5.868833 25 H 8.409845 7.350476 8.269335 8.574312 6.727507 26 H 9.283166 8.243212 7.700955 8.732422 6.174623 27 H 8.816981 7.720349 5.595996 7.111411 4.499497 28 H 7.325112 6.096700 3.498898 4.685805 3.054502 29 H 3.866741 3.400834 7.456353 6.375218 3.551345 30 H 3.397893 3.874446 9.364669 7.763237 5.319573 31 H 2.148586 3.385654 9.960089 7.655094 6.435014 32 H 1.083449 2.140613 8.877502 6.121886 6.240950 33 H 2.153670 1.083157 6.845777 4.243916 4.835081 34 H 8.688673 7.652217 1.094864 3.487280 4.477244 35 H 8.927314 7.743431 1.094747 3.446473 5.243302 36 H 8.789570 7.609912 1.095751 4.075154 4.272339 37 H 3.900690 3.105875 4.843707 2.079865 3.527077 38 H 4.412905 3.429171 5.073894 2.067719 4.762357 39 H 5.065577 4.424583 5.135937 2.045555 5.086122 21 22 23 24 25 21 N 0.000000 22 C 3.459484 0.000000 23 H 3.195085 4.899832 0.000000 24 H 5.707700 6.810241 3.273359 0.000000 25 H 6.869313 8.793609 4.397761 2.476010 0.000000 26 H 6.465895 9.189479 4.850224 4.285529 2.475653 27 H 4.681339 7.795316 4.374838 4.954155 4.291411 28 H 2.689783 5.455233 3.236144 4.299210 4.961345 29 H 4.351584 5.943936 2.333711 5.158721 5.706025 30 H 6.161890 6.984125 4.664498 7.316751 7.897266 31 H 6.975894 6.535033 5.855226 8.309899 9.456072 32 H 6.361093 4.830755 5.536444 7.608546 9.321694 33 H 4.642170 3.168958 3.783149 5.549219 7.540261 34 H 3.546533 4.789653 6.449092 7.997058 9.175254 35 H 4.151973 4.833054 6.455836 7.300132 8.683285 36 H 3.397428 5.356654 5.693092 6.768644 7.726820 37 H 3.007509 1.101095 4.341339 6.697628 8.512453 38 H 4.011842 1.100337 4.746426 6.257145 8.412284 39 H 4.353472 1.096385 5.943109 7.867171 9.882529 26 27 28 29 30 26 H 0.000000 27 H 2.474241 0.000000 28 H 4.288661 2.475658 0.000000 29 H 5.943431 5.670597 5.108183 0.000000 30 H 8.245724 8.048047 7.466679 2.476291 0.000000 31 H 10.156170 9.825096 8.716179 4.282253 2.474304 32 H 10.288186 9.791310 8.168801 4.950115 4.290641 33 H 8.544832 7.950546 6.089797 4.285841 4.957436 34 H 8.450645 6.210587 4.279050 7.889751 9.636707 35 H 8.274333 6.293326 4.186831 8.284480 10.207260 36 H 6.925748 4.741773 2.933221 7.414225 9.478759 37 H 8.818888 7.456845 5.283214 5.048943 5.967032 38 H 9.097207 7.955445 5.624996 5.938802 7.010882 39 H 10.272263 8.818545 6.474559 6.799078 7.567713 31 32 33 34 35 31 H 0.000000 32 H 2.473699 0.000000 33 H 4.290552 2.484037 0.000000 34 H 10.192284 9.190288 7.352074 0.000000 35 H 10.668015 9.385936 7.258632 1.761750 0.000000 36 H 10.327443 9.423159 7.351584 1.762634 1.762899 37 H 5.623211 4.200697 2.772381 5.052364 5.363573 38 H 6.452285 4.516073 2.572567 5.522203 5.262708 39 H 6.832710 5.019613 3.788387 5.233871 5.365068 36 37 38 39 36 H 0.000000 37 H 5.554984 0.000000 38 H 5.842765 1.773852 0.000000 39 H 6.071109 1.774261 1.773539 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833923 0.2152460 0.1497281 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2047.4138306974 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2047.3824291899 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46772344 A.U. after 5 cycles Convg = 0.5497D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12908850D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041283 -0.000005680 -0.000021796 2 16 0.000191265 -0.000011685 -0.000113168 3 7 0.000068762 -0.000018165 -0.000116543 4 6 0.000052887 0.000048705 -0.000047664 5 6 0.000054511 0.000076071 -0.000050245 6 13 -0.000165596 -0.000112778 -0.000022506 7 8 0.000043633 -0.000003779 -0.000012387 8 6 0.000070397 -0.000002702 -0.000029945 9 6 0.000026892 -0.000007397 -0.000003251 10 6 -0.000050715 -0.000016551 0.000031870 11 6 -0.000075911 -0.000018678 0.000039737 12 6 -0.000024843 -0.000013379 0.000009985 13 6 0.000059764 0.000201705 0.000063253 14 6 0.000066388 0.000257345 0.000093118 15 6 0.000063179 0.000186775 0.000016236 16 6 0.000056608 0.000056401 -0.000104100 17 6 0.000049636 -0.000004780 -0.000138971 18 6 -0.000130973 0.000117726 -0.000062175 19 8 -0.000282594 -0.000237280 0.000056713 20 6 0.000145991 -0.000151009 0.000057558 21 7 0.000078193 -0.000139174 0.000022647 22 6 -0.000252151 -0.000251074 0.000262290 23 1 0.000004483 0.000008246 0.000001618 24 1 0.000010640 0.000000226 -0.000004221 25 1 0.000004279 -0.000000296 -0.000000733 26 1 -0.000007816 -0.000001619 0.000004493 27 1 -0.000011561 -0.000002000 0.000005408 28 1 -0.000003797 -0.000001291 0.000001388 29 1 0.000005670 0.000022059 0.000011440 30 1 0.000005661 0.000029489 0.000016161 31 1 0.000005705 0.000019668 0.000003961 32 1 0.000004502 0.000000487 -0.000014905 33 1 0.000001809 -0.000010975 -0.000021777 34 1 -0.000015144 0.000009065 -0.000004871 35 1 -0.000017408 0.000014059 -0.000006679 36 1 -0.000003732 0.000015521 -0.000006883 37 1 -0.000007248 -0.000031588 0.000027940 38 1 -0.000026636 -0.000006554 0.000019228 39 1 -0.000036010 -0.000015114 0.000037774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282594 RMS 0.000083227 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000258 Magnitude of corrector gradient = 0.0008995766 Magnitude of analytic gradient = 0.0009002358 Magnitude of difference = 0.0000192638 Angle between gradients (degrees)= 1.2258 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000049856 Current lowest Hessian eigenvalue = 0.0000011466 Pt101 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17211 NET REACTION COORDINATE UP TO THIS POINT = 10.33858 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.880960 -1.396546 -0.623846 2 16 0 1.207377 -0.024257 -1.567955 3 7 0 -0.461485 -0.013892 -1.277275 4 6 0 -0.976891 -0.759709 -0.373544 5 6 0 -2.406466 -0.755872 -0.094068 6 13 0 1.200395 2.490553 0.440942 7 8 0 1.747773 1.222664 -0.868661 8 6 0 1.816207 -2.649913 -1.225745 9 6 0 2.326895 -3.747951 -0.549055 10 6 0 2.903196 -3.580345 0.706081 11 6 0 2.969689 -2.320400 1.288545 12 6 0 2.456566 -1.213044 0.625063 13 6 0 -2.886391 -1.595222 0.913116 14 6 0 -4.243810 -1.637178 1.194494 15 6 0 -5.120580 -0.835013 0.474754 16 6 0 -4.644494 0.015122 -0.521686 17 6 0 -3.291837 0.056788 -0.809308 18 6 0 2.870601 3.252977 1.082377 19 8 0 0.011695 3.503445 -0.277242 20 6 0 -0.138319 0.542341 2.395001 21 7 0 0.373270 1.301479 1.665076 22 6 0 -1.322630 3.278337 -0.608630 23 1 0 -0.374348 -1.446093 0.227715 24 1 0 1.372996 -2.767614 -2.209476 25 1 0 2.282854 -4.729872 -1.004383 26 1 0 3.308077 -4.438234 1.230055 27 1 0 3.420320 -2.193718 2.265226 28 1 0 2.498702 -0.229641 1.073026 29 1 0 -2.190321 -2.198709 1.485341 30 1 0 -4.615740 -2.287624 1.976818 31 1 0 -6.182085 -0.866018 0.693162 32 1 0 -5.333327 0.644235 -1.072687 33 1 0 -2.902530 0.711816 -1.579091 34 1 0 2.700688 3.967832 1.894068 35 1 0 3.400138 3.787528 0.287183 36 1 0 3.551931 2.485031 1.465435 37 1 0 -1.833336 2.628971 0.119369 38 1 0 -1.417759 2.803235 -1.596513 39 1 0 -1.865043 4.230594 -0.643520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796728 0.000000 3 N 2.797455 1.694020 0.000000 4 C 2.938627 2.595869 1.280084 0.000000 5 C 4.367282 3.970827 2.394465 1.456642 0.000000 6 Al 4.087356 3.218693 3.462132 3.996019 4.882106 7 O 2.633995 1.528349 2.564538 3.405692 4.666080 8 C 1.391907 2.716956 3.484127 3.478579 4.764352 9 C 2.394485 4.019623 4.716838 4.458183 5.618207 10 C 2.753661 4.548934 5.289080 4.916976 6.067157 11 C 2.386646 4.066646 4.865837 4.557827 5.767357 12 C 1.387360 2.789805 3.684003 3.604352 4.937128 13 C 5.012919 5.038113 3.630232 2.449442 1.396158 14 C 6.393519 6.320450 4.801113 3.728466 2.411002 15 C 7.109417 6.698733 5.044899 4.230300 2.774209 16 C 6.677185 5.944798 4.250802 3.751483 2.405423 17 C 5.376282 4.563446 2.869648 2.493097 1.398523 18 C 5.050609 4.531097 5.229072 5.746699 6.730701 19 O 5.255872 3.942116 3.687224 4.377334 4.901310 20 C 4.117063 4.223381 3.728196 3.172283 3.609060 21 N 3.845989 3.592465 3.329331 3.198031 3.879976 22 C 5.667253 4.269469 3.468058 4.059632 4.208838 23 H 2.411229 2.783505 2.079372 1.093478 2.170127 24 H 2.156868 2.822230 3.437630 3.595037 4.775603 25 H 3.378963 4.859740 5.463180 5.175528 6.213780 26 H 3.837379 5.632494 6.330174 5.870607 6.925972 27 H 3.369250 4.929194 5.689408 5.324937 6.448651 28 H 2.150034 2.946945 3.785917 3.801748 5.069487 29 H 4.654833 5.059171 3.923563 2.645484 2.150123 30 H 7.054402 7.183101 5.746026 4.593468 3.393483 31 H 8.187104 7.773376 6.110156 5.314434 3.858389 32 H 7.510805 6.593405 4.920349 4.630161 3.388881 33 H 5.314081 4.175316 2.564457 2.706808 2.146038 34 H 5.982340 5.491116 5.992569 6.404396 7.235267 35 H 5.478366 4.772782 5.640076 6.346046 7.382715 36 H 4.714220 4.582020 5.465764 5.866891 6.959741 37 H 5.527491 4.374085 3.288968 3.529818 3.439650 38 H 5.428240 3.858351 2.992086 3.792702 3.987747 39 H 6.760002 5.328987 4.515228 5.075906 5.045778 6 7 8 9 10 6 Al 0.000000 7 O 1.903215 0.000000 8 C 5.438884 3.889606 0.000000 9 C 6.416231 5.014433 1.387227 0.000000 10 C 6.310755 5.184950 2.403997 1.391252 0.000000 11 C 5.195585 4.324340 2.785813 2.414096 1.389657 12 C 3.915163 2.943853 2.429020 2.796626 2.410426 13 C 5.798131 5.708825 5.272715 5.826709 6.123961 14 C 6.873527 6.952293 6.603560 7.118251 7.422543 15 C 7.142496 7.294729 7.369163 8.062150 8.483592 16 C 6.420058 6.514571 7.024156 7.922230 8.449995 17 C 5.259894 5.173051 5.795840 6.790723 7.341905 18 C 1.944818 3.031413 6.425207 7.209035 6.843753 19 O 1.718937 2.926723 6.482263 7.616874 7.714129 20 C 3.066925 3.830362 5.207730 5.757721 5.394424 21 N 1.896454 2.883625 5.104156 5.849425 5.581434 22 C 2.843916 3.704158 6.736266 7.917784 8.162573 23 H 4.245287 3.581578 2.891412 3.632992 3.940325 24 H 5.890910 4.226175 1.085365 2.151275 3.391536 25 H 7.442796 5.978077 2.143126 1.083251 2.152190 26 H 7.285130 6.235777 3.384482 2.145796 1.083721 27 H 5.495314 4.928521 3.868872 3.395791 2.149671 28 H 3.079706 2.538352 3.407031 3.878037 3.394920 29 H 5.880213 5.723260 4.858584 5.190776 5.334799 30 H 7.682273 7.804689 7.194276 7.530788 7.734358 31 H 8.113643 8.347727 8.416482 9.069255 9.482092 32 H 6.956255 7.107615 7.873416 8.845591 9.426103 33 H 4.906977 4.731912 5.804528 6.949631 7.573051 34 H 2.558282 4.009572 7.369537 8.101967 7.643775 35 H 2.558252 3.262639 6.799885 7.657323 7.396485 36 H 2.565022 3.208825 6.051680 6.664004 6.147053 37 H 3.053866 3.972185 6.557066 7.643261 7.831640 38 H 3.332225 3.612281 6.350813 7.618244 8.045042 39 H 3.687914 4.706461 7.825085 9.013237 9.250313 11 12 13 14 15 11 C 0.000000 12 C 1.389151 0.000000 13 C 5.912740 5.364347 0.000000 14 C 7.246392 6.737891 1.386911 0.000000 15 C 8.265656 7.588058 2.400350 1.389323 0.000000 16 C 8.167459 7.297155 2.782587 2.415765 1.393657 17 C 7.018455 6.059210 2.420799 2.791236 2.405915 18 C 5.578069 4.508427 7.528388 8.633715 8.996657 19 O 6.717037 5.388582 5.984334 6.833838 6.762246 20 C 4.367979 3.598261 3.783789 4.800685 5.514289 21 N 4.472267 3.427036 4.425122 5.493140 6.013639 22 C 7.305418 5.998068 5.339722 5.995568 5.702437 23 H 3.615571 2.868147 2.608136 3.992983 4.791781 24 H 3.871122 3.409607 5.409940 6.664338 7.287424 25 H 3.396294 3.879864 6.342233 7.549646 8.495210 26 H 2.145495 3.390123 6.823093 8.054699 9.197605 27 H 1.083061 2.140252 6.477731 7.758550 8.831695 28 H 2.153962 1.081448 5.557842 6.888932 7.666672 29 H 5.165195 4.827543 1.084505 2.148657 3.386350 30 H 7.616660 7.280073 2.145118 1.083255 2.149683 31 H 9.285724 8.645886 3.382561 2.145445 1.084185 32 H 9.127133 8.186224 3.866016 3.395881 2.151282 33 H 7.204208 6.106003 3.396141 3.874220 3.395689 34 H 6.323043 5.339611 7.945142 8.951625 9.287303 35 H 6.204418 5.100021 8.299773 9.417037 9.695653 36 H 4.843807 3.947380 7.642349 8.822675 9.338982 37 H 6.995162 5.781009 4.425241 5.016603 4.788680 38 H 7.336546 6.006355 5.272717 5.957647 5.589086 39 H 8.367976 7.065324 6.116077 6.592994 6.124494 16 17 18 19 20 16 C 0.000000 17 C 1.383526 0.000000 18 C 8.338668 7.195119 0.000000 19 O 5.823079 4.803734 3.175632 0.000000 20 C 5.393574 4.521950 4.257244 3.991431 0.000000 21 N 5.622687 4.594001 3.222506 2.958376 1.170814 22 C 4.657351 3.781061 4.521431 1.393168 4.232029 23 H 4.575030 3.441774 5.774201 4.990184 2.950713 24 H 6.841230 5.630131 7.023292 6.701704 5.868652 25 H 8.410476 7.350329 8.271995 8.571721 6.724144 26 H 9.281399 8.241546 7.705058 8.729739 6.167728 27 H 8.814027 7.718198 5.600697 7.109186 4.490742 28 H 7.323132 6.095536 3.502431 4.684480 3.049172 29 H 3.866804 3.400885 7.449577 6.361614 3.542817 30 H 3.397939 3.874466 9.356473 7.747930 5.313274 31 H 2.148593 3.385635 9.953328 7.641780 6.434815 32 H 1.083456 2.140595 8.874360 6.113679 6.246868 33 H 2.153585 1.083137 6.846163 4.240367 4.843861 34 H 8.683979 7.649501 1.094865 3.487252 4.477151 35 H 8.921963 7.739718 1.094754 3.446857 5.243549 36 H 8.788088 7.609729 1.095758 4.075212 4.272713 37 H 3.891756 3.099321 4.841879 2.079939 3.522160 38 H 4.397801 3.416845 5.076293 2.067392 4.762436 39 H 5.050782 4.414055 5.134275 2.045740 5.081082 21 22 23 24 25 21 N 0.000000 22 C 3.457424 0.000000 23 H 3.189685 4.890700 0.000000 24 H 5.706936 6.810479 3.277122 0.000000 25 H 6.866565 8.791333 4.400226 2.475995 0.000000 26 H 6.461164 9.185297 4.849520 4.285544 2.475651 27 H 4.675585 7.790893 4.371487 4.954175 4.291416 28 H 2.685575 5.453114 3.232448 4.299226 4.961280 29 H 4.342306 5.927532 2.333626 5.164547 5.710937 30 H 6.153785 6.964843 4.664433 7.322595 7.902071 31 H 6.972471 6.518025 5.855164 8.313881 9.458658 32 H 6.363377 4.820740 5.536424 7.609715 9.321582 33 H 4.647923 3.166214 3.783229 5.548327 7.538597 34 H 3.546653 4.788109 6.445398 7.998004 9.177453 35 H 4.152223 4.833869 6.452989 7.301541 8.686920 36 H 3.397725 5.356531 5.692218 6.770746 7.730807 37 H 3.003424 1.101127 4.329726 6.695312 8.506374 38 H 4.012608 1.100311 4.740602 6.260862 8.413849 39 H 4.349640 1.096459 5.933464 7.868419 9.880547 26 27 28 29 30 26 H 0.000000 27 H 2.474274 0.000000 28 H 4.288590 2.475544 0.000000 29 H 5.942476 5.664586 5.102369 0.000000 30 H 8.244371 8.041782 7.461060 2.476310 0.000000 31 H 10.154416 9.820405 8.712367 4.282265 2.474303 32 H 10.286300 9.788870 8.167522 4.950185 4.290712 33 H 8.543181 7.949800 6.090432 4.285923 4.957440 34 H 8.454098 6.214525 4.281785 7.881323 9.626406 35 H 8.280136 6.299870 4.191394 8.277913 10.198854 36 H 6.931556 4.748440 2.938149 7.410214 9.473679 37 H 8.809832 7.447411 5.277090 5.029892 5.946830 38 H 9.097356 7.955475 5.627028 5.925717 6.993756 39 H 10.267426 8.812925 6.471669 6.780398 7.544512 31 32 33 34 35 31 H 0.000000 32 H 2.473758 0.000000 33 H 4.290475 2.483906 0.000000 34 H 10.183906 9.186584 7.352586 0.000000 35 H 10.660174 9.380988 7.257176 1.761765 0.000000 36 H 10.323614 9.422229 7.353468 1.762679 1.762900 37 H 5.608547 4.196440 2.775504 5.049701 5.362804 38 H 6.434659 4.501927 2.564933 5.522866 5.265859 39 H 6.811683 5.007509 3.785957 5.230133 5.365132 36 37 38 39 36 H 0.000000 37 H 5.552812 0.000000 38 H 5.845904 1.774070 0.000000 39 H 6.069455 1.774317 1.773588 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2836682 0.2152734 0.1498675 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2047.7792173371 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2047.7477845860 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46776768 A.U. after 9 cycles Convg = 0.6304D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13207625D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040757 -0.000006705 -0.000019064 2 16 0.000185017 -0.000009115 -0.000101802 3 7 0.000063887 -0.000020438 -0.000106663 4 6 0.000052634 0.000048442 -0.000046247 5 6 0.000044695 0.000067982 -0.000043277 6 13 -0.000163691 -0.000103690 -0.000017150 7 8 0.000041987 -0.000004736 -0.000007432 8 6 0.000061078 -0.000005429 -0.000026983 9 6 0.000020762 -0.000009612 -0.000003647 10 6 -0.000046400 -0.000019409 0.000025006 11 6 -0.000063345 -0.000020339 0.000031968 12 6 -0.000015643 -0.000015735 0.000004939 13 6 0.000063137 0.000211733 0.000061460 14 6 0.000060349 0.000260798 0.000097714 15 6 0.000065349 0.000187506 0.000008835 16 6 0.000046839 0.000034899 -0.000102514 17 6 0.000045914 -0.000019494 -0.000144688 18 6 -0.000127074 0.000115411 -0.000059207 19 8 -0.000290865 -0.000227111 0.000060349 20 6 0.000145961 -0.000130674 0.000041360 21 7 0.000067166 -0.000143585 0.000035482 22 6 -0.000244312 -0.000222304 0.000258289 23 1 0.000003775 0.000008199 -0.000004132 24 1 0.000009833 -0.000000116 -0.000002683 25 1 0.000003237 -0.000000560 -0.000000517 26 1 -0.000007567 -0.000001458 0.000003176 27 1 -0.000010727 -0.000002052 0.000002987 28 1 -0.000003083 -0.000000741 0.000000672 29 1 0.000003866 0.000026845 0.000007759 30 1 0.000008873 0.000037461 0.000008897 31 1 0.000006863 0.000020362 0.000002319 32 1 0.000005342 -0.000005256 -0.000011631 33 1 0.000002613 -0.000016021 -0.000011762 34 1 -0.000014656 0.000007548 -0.000005513 35 1 -0.000019255 0.000011384 -0.000003552 36 1 -0.000007779 0.000020228 -0.000008002 37 1 0.000005952 -0.000020648 0.000000080 38 1 -0.000033592 -0.000008332 0.000030209 39 1 -0.000007895 -0.000045239 0.000044963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290865 RMS 0.000081116 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.880946 -1.396565 -0.623839 2 16 0 1.207368 -0.024257 -1.567924 3 7 0 -0.461491 -0.013871 -1.277234 4 6 0 -0.976904 -0.759733 -0.373553 5 6 0 -2.406479 -0.755895 -0.094076 6 13 0 1.200395 2.490563 0.440961 7 8 0 1.747777 1.222647 -0.868615 8 6 0 1.816121 -2.649937 -1.225721 9 6 0 2.326835 -3.747979 -0.549062 10 6 0 2.903238 -3.580372 0.706023 11 6 0 2.969797 -2.320424 1.288472 12 6 0 2.456641 -1.213064 0.625025 13 6 0 -2.886387 -1.595137 0.913181 14 6 0 -4.243804 -1.637073 1.194565 15 6 0 -5.120585 -0.835004 0.474744 16 6 0 -4.644516 0.015012 -0.521782 17 6 0 -3.291859 0.056670 -0.809397 18 6 0 2.870568 3.253019 1.082396 19 8 0 0.011722 3.503467 -0.277210 20 6 0 -0.138363 0.542376 2.394983 21 7 0 0.373258 1.301505 1.665082 22 6 0 -1.322556 3.278381 -0.608668 23 1 0 -0.374364 -1.446179 0.227629 24 1 0 1.372841 -2.767637 -2.209419 25 1 0 2.282738 -4.729904 -1.004375 26 1 0 3.308143 -4.438263 1.229971 27 1 0 3.420497 -2.193742 2.265118 28 1 0 2.498820 -0.229654 1.072972 29 1 0 -2.190305 -2.198545 1.485461 30 1 0 -4.615720 -2.287419 1.976959 31 1 0 -6.182088 -0.865987 0.693156 32 1 0 -5.333362 0.644051 -1.072840 33 1 0 -2.902532 0.711647 -1.579198 34 1 0 2.700618 3.967895 1.894058 35 1 0 3.400099 3.787554 0.287196 36 1 0 3.551906 2.485115 1.465493 37 1 0 -1.833171 2.628622 0.118992 38 1 0 -1.417703 2.803688 -1.596733 39 1 0 -1.865021 4.230577 -0.643063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796729 0.000000 3 N 2.797460 1.694018 0.000000 4 C 2.938623 2.595860 1.280079 0.000000 5 C 4.367279 3.970820 2.394460 1.456642 0.000000 6 Al 4.087385 3.218693 3.462116 3.996058 4.882140 7 O 2.633993 1.528347 2.564530 3.405701 4.666088 8 C 1.391907 2.716961 3.484109 3.478513 4.764280 9 C 2.394485 4.019626 4.716839 4.458152 5.618171 10 C 2.753657 4.548930 5.289106 4.917010 6.067201 11 C 2.386639 4.066637 4.865879 4.557909 5.767454 12 C 1.387356 2.789797 3.684039 3.604427 4.937210 13 C 5.012917 5.038093 3.630213 2.449431 1.396140 14 C 6.393513 6.320427 4.801090 3.728452 2.410982 15 C 7.109408 6.698716 5.044883 4.230292 2.774201 16 C 6.677172 5.944788 4.250793 3.751477 2.405419 17 C 5.376266 4.563437 2.869639 2.493089 1.398515 18 C 5.050666 4.531111 5.229057 5.746738 6.730728 19 O 5.255899 3.942125 3.687228 4.377389 4.901367 20 C 4.117085 4.223350 3.728136 3.172290 3.609054 21 N 3.846020 3.592452 3.329301 3.198073 3.880009 22 C 5.667255 4.269438 3.468045 4.059694 4.208928 23 H 2.411200 2.783478 2.079354 1.093473 2.170133 24 H 2.156867 2.822239 3.437583 3.594912 4.775463 25 H 3.378964 4.859746 5.463169 5.175468 6.213707 26 H 3.837373 5.632488 6.330203 5.870648 6.926026 27 H 3.369240 4.929180 5.689458 5.325045 6.448787 28 H 2.150027 2.946925 3.785957 3.801851 5.069604 29 H 4.654826 5.059137 3.923530 2.645459 2.150095 30 H 7.054392 7.183067 5.745991 4.593442 3.393449 31 H 8.187095 7.773355 6.110137 5.314424 3.858378 32 H 7.510790 6.593398 4.920342 4.630155 3.388875 33 H 5.314031 4.175279 2.564417 2.706766 2.146004 34 H 5.982399 5.491119 5.992536 6.404427 7.235282 35 H 5.478403 4.772781 5.640049 6.346066 7.382726 36 H 4.714325 4.582076 5.465788 5.866962 6.959795 37 H 5.527078 4.373594 3.288422 3.529410 3.439336 38 H 5.428604 3.858640 2.992500 3.793210 3.988268 39 H 6.759983 5.329029 4.515242 5.075882 5.045738 6 7 8 9 10 6 Al 0.000000 7 O 1.903215 0.000000 8 C 5.438905 3.889614 0.000000 9 C 6.416262 5.014434 1.387225 0.000000 10 C 6.310799 5.184936 2.403990 1.391248 0.000000 11 C 5.195638 4.324316 2.785806 2.414094 1.389657 12 C 3.915212 2.943830 2.429018 2.796628 2.410427 13 C 5.798079 5.708781 5.272674 5.826712 6.124037 14 C 6.873470 6.952248 6.603512 7.118249 7.422620 15 C 7.142501 7.294720 7.369088 8.062114 8.483648 16 C 6.420141 6.514606 7.024053 7.922158 8.450023 17 C 5.259997 5.173098 5.795732 6.790645 7.341921 18 C 1.944803 3.031421 6.425275 7.209111 6.843827 19 O 1.718920 2.926737 6.482277 7.616898 7.714168 20 C 3.066904 3.830321 5.207722 5.757756 5.394531 21 N 1.896440 2.883599 5.104164 5.849461 5.581516 22 C 2.843880 3.704127 6.736245 7.917787 8.162612 23 H 4.245387 3.581601 2.891277 3.632907 3.940344 24 H 5.890918 4.226192 1.085363 2.151269 3.391527 25 H 7.442823 5.978083 2.143126 1.083250 2.152187 26 H 7.285175 6.235760 3.384474 2.145791 1.083719 27 H 5.495372 4.928487 3.868862 3.395786 2.149669 28 H 3.079761 2.538307 3.407028 3.878039 3.394925 29 H 5.880098 5.723174 4.858571 5.190818 5.334899 30 H 7.682160 7.804611 7.194245 7.530810 7.734451 31 H 8.113636 8.347711 8.416408 9.069221 9.482152 32 H 6.956376 7.107673 7.873299 8.845502 9.426117 33 H 4.907096 4.731958 5.804384 6.949513 7.573019 34 H 2.558256 4.009570 7.369603 8.102053 7.643874 35 H 2.558228 3.262639 6.799941 7.657381 7.396528 36 H 2.565015 3.208857 6.051805 6.664135 6.147170 37 H 3.053726 3.971816 6.556582 7.642839 7.831333 38 H 3.332368 3.612494 6.351165 7.618630 8.045461 39 H 3.687754 4.706466 7.825073 9.013205 9.250257 11 12 13 14 15 11 C 0.000000 12 C 1.389150 0.000000 13 C 5.912848 5.364416 0.000000 14 C 7.246504 6.737961 1.386909 0.000000 15 C 8.265767 7.588140 2.400348 1.389317 0.000000 16 C 8.167560 7.297244 2.782574 2.415740 1.393640 17 C 7.018544 6.059294 2.420775 2.791206 2.405897 18 C 5.578134 4.508483 7.528332 8.633648 8.996649 19 O 6.717088 5.388629 5.984299 6.833797 6.762274 20 C 4.368139 3.598383 3.783694 4.800589 5.514257 21 N 4.472384 3.427136 4.425062 5.493076 6.013642 22 C 7.305480 5.998116 5.339736 5.995584 5.702521 23 H 3.615674 2.868249 2.608147 3.992990 4.791787 24 H 3.871113 3.409603 5.409845 6.664232 7.287276 25 H 3.396292 3.879865 6.342211 7.549616 8.495130 26 H 2.145494 3.390122 6.823190 8.054801 9.197679 27 H 1.083058 2.140246 6.477874 7.758704 8.831857 28 H 2.153968 1.081449 5.557926 6.889020 7.666790 29 H 5.165298 4.827590 1.084498 2.148658 3.386346 30 H 7.616769 7.280127 2.145103 1.083241 2.149662 31 H 9.285838 8.645967 3.382561 2.145444 1.084183 32 H 9.127231 8.186315 3.865997 3.395848 2.151254 33 H 7.204251 6.106049 3.396096 3.874178 3.395669 34 H 6.323143 5.339691 7.945066 8.951534 9.287277 35 H 6.204442 5.100041 8.299707 9.416961 9.695632 36 H 4.843902 3.947470 7.642324 8.822637 9.338997 37 H 6.994943 5.780752 4.424945 5.016389 4.788565 38 H 7.336967 6.006750 5.273174 5.958065 5.589493 39 H 8.367909 7.065269 6.115884 6.592784 6.124403 16 17 18 19 20 16 C 0.000000 17 C 1.383524 0.000000 18 C 8.338739 7.195209 0.000000 19 O 5.823204 4.803882 3.175570 0.000000 20 C 5.393612 4.522002 4.257245 3.991390 0.000000 21 N 5.622766 4.594099 3.222497 2.958351 1.170806 22 C 4.657527 3.781253 4.521352 1.393135 4.232015 23 H 4.575030 3.441767 5.774312 4.990283 2.950842 24 H 6.841041 5.629938 7.023357 6.701704 5.868598 25 H 8.410349 7.350200 8.272075 8.571738 6.724158 26 H 9.281438 8.241570 7.705134 8.729781 6.167854 27 H 8.814185 7.718337 5.600755 7.109245 4.490957 28 H 7.323275 6.095676 3.502470 4.684532 3.049340 29 H 3.866783 3.400852 7.449459 6.361515 3.542646 30 H 3.397899 3.874421 9.356346 7.747829 5.313117 31 H 2.148572 3.385615 9.953306 7.641795 6.434774 32 H 1.083450 2.140596 8.874470 6.113854 6.246931 33 H 2.153588 1.083127 6.846264 4.240556 4.843903 34 H 8.684041 7.649584 1.094863 3.487156 4.477155 35 H 8.922015 7.739788 1.094748 3.446789 5.243534 36 H 8.788174 7.609835 1.095747 4.075163 4.272735 37 H 3.891685 3.099131 4.841815 2.079894 3.522063 38 H 4.398245 3.417377 5.076307 2.067387 4.762776 39 H 5.050871 4.414186 5.134065 2.045654 5.080738 21 22 23 24 25 21 N 0.000000 22 C 3.457421 0.000000 23 H 3.189824 4.890801 0.000000 24 H 5.706912 6.810427 3.276916 0.000000 25 H 6.866587 8.791323 4.400099 2.475991 0.000000 26 H 6.461255 9.185345 4.849547 4.285533 2.475644 27 H 4.675731 7.790977 4.371634 4.954163 4.291410 28 H 2.685713 5.453176 3.232603 4.299218 4.961282 29 H 4.342173 5.927485 2.333632 5.164496 5.710970 30 H 6.153661 6.964806 4.664434 7.322516 7.902076 31 H 6.972462 6.518097 5.855169 8.313734 9.458581 32 H 6.363487 4.820967 5.536420 7.609507 9.321430 33 H 4.648019 3.166446 3.783183 5.548100 7.538430 34 H 3.546642 4.788005 6.445518 7.998057 9.177540 35 H 4.152201 4.833766 6.453068 7.301602 8.686988 36 H 3.397730 5.356471 5.692361 6.770872 7.730947 37 H 3.003325 1.101092 4.329425 6.694746 8.505913 38 H 4.012921 1.100300 4.741121 6.261165 8.414224 39 H 4.349355 1.096416 5.933442 7.868432 9.880520 26 27 28 29 30 26 H 0.000000 27 H 2.474273 0.000000 28 H 4.288595 2.475549 0.000000 29 H 5.942604 5.664714 5.102408 0.000000 30 H 8.244497 8.041928 7.461117 2.476309 0.000000 31 H 10.154497 9.820573 8.712483 4.282265 2.474293 32 H 10.286324 9.789029 8.167677 4.950158 4.290664 33 H 8.543154 7.949890 6.090538 4.285863 4.957384 34 H 8.454206 6.214634 4.281859 7.881184 9.626247 35 H 8.280178 6.299880 4.191385 8.277791 10.198723 36 H 6.931671 4.748512 2.938202 7.410131 9.473584 37 H 8.809554 7.447286 5.276927 5.029545 5.946602 38 H 9.097787 7.955902 5.627401 5.926142 6.994137 39 H 10.267360 8.812837 6.471595 6.780121 7.544212 31 32 33 34 35 31 H 0.000000 32 H 2.473720 0.000000 33 H 4.290456 2.483929 0.000000 34 H 10.183863 9.186689 7.352683 0.000000 35 H 10.660139 9.381079 7.257257 1.761760 0.000000 36 H 10.323615 9.422347 7.353577 1.762666 1.762889 37 H 5.608479 4.196466 2.775279 5.049728 5.362698 38 H 6.435019 4.502319 2.565474 5.522823 5.265776 39 H 6.811573 5.007721 3.786245 5.229823 5.364992 36 37 38 39 36 H 0.000000 37 H 5.552720 0.000000 38 H 5.846001 1.773970 0.000000 39 H 6.069245 1.774261 1.773581 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2836664 0.2152730 0.1498666 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2047.7804358229 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2047.7490035370 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46776770 A.U. after 5 cycles Convg = 0.6704D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13228873D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039915 -0.000006699 -0.000021247 2 16 0.000184757 -0.000009246 -0.000104194 3 7 0.000065947 -0.000015949 -0.000110097 4 6 0.000050190 0.000045573 -0.000047518 5 6 0.000050131 0.000071370 -0.000048703 6 13 -0.000160030 -0.000106985 -0.000015287 7 8 0.000043066 -0.000003801 -0.000007989 8 6 0.000061730 -0.000004657 -0.000027797 9 6 0.000020372 -0.000009800 -0.000004915 10 6 -0.000045966 -0.000018740 0.000027166 11 6 -0.000064005 -0.000020696 0.000032449 12 6 -0.000016177 -0.000014356 0.000006177 13 6 0.000058911 0.000205655 0.000067078 14 6 0.000063065 0.000260993 0.000098397 15 6 0.000060832 0.000182015 0.000013521 16 6 0.000051332 0.000042282 -0.000109618 17 6 0.000045930 -0.000015134 -0.000142220 18 6 -0.000128416 0.000117490 -0.000057566 19 8 -0.000271000 -0.000224821 0.000059189 20 6 0.000139219 -0.000141753 0.000051385 21 7 0.000072849 -0.000135434 0.000027130 22 6 -0.000245580 -0.000233592 0.000251710 23 1 0.000004025 0.000007762 0.000001028 24 1 0.000008965 -0.000000028 -0.000004189 25 1 0.000003136 -0.000000689 -0.000000888 26 1 -0.000007023 -0.000002038 0.000004009 27 1 -0.000009614 -0.000002152 0.000004845 28 1 -0.000002515 -0.000001374 0.000001033 29 1 0.000005246 0.000023136 0.000011380 30 1 0.000005891 0.000031120 0.000015851 31 1 0.000005480 0.000019162 0.000003482 32 1 0.000004271 -0.000001866 -0.000014944 33 1 0.000002653 -0.000011308 -0.000020017 34 1 -0.000014828 0.000008843 -0.000004854 35 1 -0.000016927 0.000013774 -0.000006334 36 1 -0.000003687 0.000015554 -0.000006102 37 1 -0.000004960 -0.000030129 0.000020816 38 1 -0.000030511 -0.000008504 0.000018627 39 1 -0.000026676 -0.000024978 0.000039206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271000 RMS 0.000080517 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000060 Magnitude of corrector gradient = 0.0008705869 Magnitude of analytic gradient = 0.0008709205 Magnitude of difference = 0.0000038647 Angle between gradients (degrees)= 0.2534 Pt102 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.880936 -1.396577 -0.623836 2 16 0 1.207361 -0.024253 -1.567902 3 7 0 -0.461496 -0.013859 -1.277211 4 6 0 -0.976913 -0.759743 -0.373550 5 6 0 -2.406488 -0.755908 -0.094082 6 13 0 1.200399 2.490571 0.440979 7 8 0 1.747781 1.222639 -0.868581 8 6 0 1.816055 -2.649951 -1.225707 9 6 0 2.326789 -3.747998 -0.549072 10 6 0 2.903269 -3.580392 0.705979 11 6 0 2.969879 -2.320442 1.288418 12 6 0 2.456699 -1.213077 0.624996 13 6 0 -2.886388 -1.595079 0.913238 14 6 0 -4.243805 -1.637002 1.194625 15 6 0 -5.120594 -0.835004 0.474735 16 6 0 -4.644533 0.014935 -0.521859 17 6 0 -3.291874 0.056593 -0.809466 18 6 0 2.870559 3.253046 1.082418 19 8 0 0.011747 3.503490 -0.277198 20 6 0 -0.138400 0.542393 2.394972 21 7 0 0.373246 1.301522 1.665090 22 6 0 -1.322518 3.278401 -0.608697 23 1 0 -0.374375 -1.446199 0.227624 24 1 0 1.372720 -2.767649 -2.209381 25 1 0 2.282647 -4.729925 -1.004376 26 1 0 3.308193 -4.438286 1.229907 27 1 0 3.420639 -2.193763 2.265036 28 1 0 2.498919 -0.229664 1.072933 29 1 0 -2.190301 -2.198436 1.485565 30 1 0 -4.615715 -2.287287 1.977071 31 1 0 -6.182097 -0.865985 0.693145 32 1 0 -5.333385 0.643920 -1.072970 33 1 0 -2.902548 0.711523 -1.579308 34 1 0 2.700589 3.967936 1.894063 35 1 0 3.400092 3.787572 0.287215 36 1 0 3.551903 2.485160 1.465541 37 1 0 -1.833099 2.628470 0.118832 38 1 0 -1.417646 2.803892 -1.596852 39 1 0 -1.865033 4.230573 -0.642900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796730 0.000000 3 N 2.797462 1.694017 0.000000 4 C 2.938622 2.595857 1.280078 0.000000 5 C 4.367276 3.970815 2.394457 1.456641 0.000000 6 Al 4.087404 3.218694 3.462116 3.996084 4.882167 7 O 2.633993 1.528346 2.564530 3.405709 4.666096 8 C 1.391907 2.716965 3.484088 3.478466 4.764225 9 C 2.394485 4.019629 4.716833 4.458130 5.618142 10 C 2.753656 4.548930 5.289125 4.917037 6.067233 11 C 2.386638 4.066635 4.865914 4.557970 5.767529 12 C 1.387356 2.789794 3.684071 3.604483 4.937273 13 C 5.012921 5.038088 3.630210 2.449430 1.396139 14 C 6.393516 6.320421 4.801086 3.728450 2.410980 15 C 7.109405 6.698709 5.044877 4.230289 2.774199 16 C 6.677163 5.944779 4.250786 3.751474 2.405419 17 C 5.376256 4.563428 2.869632 2.493085 1.398514 18 C 5.050708 4.531127 5.229064 5.746769 6.730757 19 O 5.255918 3.942128 3.687239 4.377429 4.901415 20 C 4.117101 4.223332 3.728102 3.172283 3.609044 21 N 3.846042 3.592445 3.329288 3.198092 3.880029 22 C 5.667253 4.269412 3.468032 4.059722 4.208975 23 H 2.411197 2.783475 2.079355 1.093473 2.170134 24 H 2.156867 2.822244 3.437535 3.594820 4.775353 25 H 3.378964 4.859749 5.463153 5.175424 6.213649 26 H 3.837372 5.632488 6.330225 5.870680 6.926069 27 H 3.369239 4.929178 5.689505 5.325130 6.448897 28 H 2.150026 2.946918 3.786001 3.801934 5.069701 29 H 4.654838 5.059134 3.923528 2.645460 2.150094 30 H 7.054400 7.183062 5.745987 4.593441 3.393447 31 H 8.187092 7.773348 6.110131 5.314421 3.858377 32 H 7.510777 6.593388 4.920334 4.630152 3.388874 33 H 5.314012 4.175266 2.564405 2.706759 2.146003 34 H 5.982445 5.491130 5.992534 6.404454 7.235307 35 H 5.478434 4.772791 5.640051 6.346089 7.382748 36 H 4.714393 4.582118 5.465817 5.867011 6.959839 37 H 5.526899 4.373375 3.288181 3.529233 3.439204 38 H 5.428751 3.858743 2.992677 3.793443 3.988522 39 H 6.759990 5.329050 4.515249 5.075880 5.045728 6 7 8 9 10 6 Al 0.000000 7 O 1.903215 0.000000 8 C 5.438919 3.889621 0.000000 9 C 6.416284 5.014436 1.387225 0.000000 10 C 6.310830 5.184930 2.403990 1.391249 0.000000 11 C 5.195677 4.324303 2.785806 2.414094 1.389657 12 C 3.915247 2.943816 2.429019 2.796629 2.410428 13 C 5.798051 5.708760 5.272648 5.826717 6.124096 14 C 6.873441 6.952227 6.603482 7.118250 7.422681 15 C 7.142517 7.294722 7.369032 8.062085 8.483690 16 C 6.420208 6.514633 7.023974 7.922104 8.450046 17 C 5.260075 5.173131 5.795651 6.790588 7.341936 18 C 1.944799 3.031432 6.425324 7.209165 6.843877 19 O 1.718917 2.926744 6.482286 7.616916 7.714202 20 C 3.066899 3.830300 5.207713 5.757778 5.394609 21 N 1.896435 2.883584 5.104169 5.849486 5.581576 22 C 2.843873 3.704111 6.736223 7.917782 8.162640 23 H 4.245420 3.581607 2.891223 3.632880 3.940374 24 H 5.890923 4.226205 1.085363 2.151269 3.391526 25 H 7.442840 5.978088 2.143126 1.083250 2.152187 26 H 7.285208 6.235753 3.384474 2.145790 1.083719 27 H 5.495419 4.928470 3.868862 3.395786 2.149668 28 H 3.079804 2.538281 3.407028 3.878041 3.394927 29 H 5.880033 5.723133 4.858575 5.190856 5.334980 30 H 7.682102 7.804576 7.194233 7.530832 7.734528 31 H 8.113650 8.347713 8.416351 9.069192 9.482196 32 H 6.956471 7.107714 7.873208 8.845432 9.426130 33 H 4.907214 4.732011 5.804287 6.949437 7.573016 34 H 2.558247 4.009577 7.369654 8.102116 7.643944 35 H 2.558223 3.262649 6.799986 7.657426 7.396559 36 H 2.565019 3.208885 6.051888 6.664220 6.147242 37 H 3.053672 3.971656 6.556359 7.642651 7.831213 38 H 3.332430 3.612571 6.351297 7.618786 8.045646 39 H 3.687720 4.706488 7.825067 9.013200 9.250262 11 12 13 14 15 11 C 0.000000 12 C 1.389151 0.000000 13 C 5.912934 5.364475 0.000000 14 C 7.246594 6.738022 1.386908 0.000000 15 C 8.265855 7.588207 2.400349 1.389317 0.000000 16 C 8.167641 7.297314 2.782574 2.415739 1.393639 17 C 7.018616 6.059360 2.420775 2.791203 2.405896 18 C 5.578178 4.508522 7.528305 8.633616 8.996664 19 O 6.717133 5.388669 5.984290 6.833786 6.762312 20 C 4.368259 3.598476 3.783618 4.800515 5.514236 21 N 4.472472 3.427211 4.425019 5.493034 6.013649 22 C 7.305530 5.998155 5.339736 5.995587 5.702570 23 H 3.615746 2.868314 2.608150 3.992992 4.791787 24 H 3.871112 3.409603 5.409775 6.664155 7.287161 25 H 3.396292 3.879867 6.342195 7.549593 8.495066 26 H 2.145494 3.390123 6.823265 8.054881 9.197738 27 H 1.083058 2.140247 6.477991 7.758831 8.831991 28 H 2.153971 1.081449 5.558002 6.889102 7.666893 29 H 5.165386 4.827641 1.084498 2.148658 3.386346 30 H 7.616862 7.280184 2.145103 1.083241 2.149661 31 H 9.285929 8.646035 3.382561 2.145444 1.084183 32 H 9.127310 8.186387 3.865997 3.395847 2.151253 33 H 7.204309 6.106109 3.396095 3.874176 3.395669 34 H 6.323213 5.339749 7.945028 8.951489 9.287283 35 H 6.204460 5.100057 8.299679 9.416929 9.695642 36 H 4.843958 3.947524 7.642315 8.822622 9.339025 37 H 6.994874 5.780663 4.424801 5.016282 4.788522 38 H 7.337163 6.006929 5.273396 5.958276 5.589711 39 H 8.367925 7.065285 6.115795 6.592685 6.124366 16 17 18 19 20 16 C 0.000000 17 C 1.383524 0.000000 18 C 8.338805 7.195284 0.000000 19 O 5.823300 4.803990 3.175544 0.000000 20 C 5.393640 4.522038 4.257260 3.991382 0.000000 21 N 5.622825 4.594169 3.222502 2.958349 1.170806 22 C 4.657632 3.781364 4.521328 1.393134 4.232009 23 H 4.575029 3.441765 5.774354 4.990326 2.950861 24 H 6.840894 5.629790 7.023406 6.701698 5.868554 25 H 8.410252 7.350104 8.272133 8.571750 6.724164 26 H 9.281472 8.241594 7.705185 8.729818 6.167945 27 H 8.814314 7.718452 5.600795 7.109303 4.491123 28 H 7.323394 6.095790 3.502496 4.684582 3.049477 29 H 3.866784 3.400851 7.449394 6.361470 3.542522 30 H 3.397898 3.874419 9.356281 7.747789 5.313011 31 H 2.148571 3.385614 9.953318 7.641831 6.434752 32 H 1.083450 2.140596 8.874566 6.113986 6.246983 33 H 2.153589 1.083127 6.846377 4.240717 4.843968 34 H 8.684107 7.649660 1.094863 3.487113 4.477177 35 H 8.922073 7.739853 1.094748 3.446758 5.243544 36 H 8.788250 7.609920 1.095747 4.075149 4.272764 37 H 3.891685 3.099083 4.841796 2.079894 3.522008 38 H 4.398488 3.417654 5.076311 2.067387 4.762931 39 H 5.050929 4.414265 5.134015 2.045652 5.080610 21 22 23 24 25 21 N 0.000000 22 C 3.457423 0.000000 23 H 3.189861 4.890833 0.000000 24 H 5.706892 6.810375 3.276822 0.000000 25 H 6.866601 8.791306 4.400051 2.475991 0.000000 26 H 6.461323 9.185380 4.849584 4.285532 2.475645 27 H 4.675848 7.791050 4.371731 4.954163 4.291410 28 H 2.685826 5.453236 3.232695 4.299218 4.961284 29 H 4.342085 5.927454 2.333637 5.164469 5.710999 30 H 6.153586 6.964785 4.664436 7.322464 7.902083 31 H 6.972467 6.518146 5.855169 8.313618 9.458515 32 H 6.363572 4.821108 5.536418 7.609341 9.321312 33 H 4.648122 3.166613 3.783177 5.547931 7.538312 34 H 3.546649 4.787970 6.445563 7.998099 9.177604 35 H 4.152202 4.833732 6.453100 7.301654 8.687039 36 H 3.397745 5.356461 5.692422 6.770959 7.731038 37 H 3.003276 1.101091 4.329277 6.694472 8.505701 38 H 4.013064 1.100299 4.741350 6.261262 8.414369 39 H 4.349259 1.096414 5.933432 7.868419 9.880508 26 27 28 29 30 26 H 0.000000 27 H 2.474272 0.000000 28 H 4.288597 2.475553 0.000000 29 H 5.942704 5.664825 5.102461 0.000000 30 H 8.244597 8.042056 7.461186 2.476310 0.000000 31 H 10.154559 9.820712 8.712588 4.282265 2.474292 32 H 10.286347 9.789160 8.167804 4.950158 4.290662 33 H 8.543157 7.949991 6.090653 4.285861 4.957382 34 H 8.454281 6.214711 4.281912 7.881105 9.626163 35 H 8.280209 6.299886 4.191378 8.277730 10.198662 36 H 6.931740 4.748551 2.938228 7.410085 9.473537 37 H 8.809451 7.447274 5.276895 5.029371 5.946484 38 H 9.097982 7.956113 5.627583 5.926346 6.994332 39 H 10.267366 8.812861 6.471620 6.779994 7.544071 31 32 33 34 35 31 H 0.000000 32 H 2.473720 0.000000 33 H 4.290457 2.483932 0.000000 34 H 10.183866 9.186789 7.352800 0.000000 35 H 10.660147 9.381165 7.257358 1.761760 0.000000 36 H 10.323639 9.422448 7.353695 1.762666 1.762889 37 H 5.608461 4.196525 2.775263 5.049747 5.362664 38 H 6.435222 4.502548 2.565784 5.522802 5.265732 39 H 6.811532 5.007844 3.786424 5.229728 5.364970 36 37 38 39 36 H 0.000000 37 H 5.552694 0.000000 38 H 5.846046 1.773964 0.000000 39 H 6.069199 1.774257 1.773584 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2836648 0.2152722 0.1498657 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2047.7780380926 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2047.7466061196 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46776770 A.U. after 5 cycles Convg = 0.2503D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13235032D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039986 -0.000006571 -0.000021317 2 16 0.000185119 -0.000008960 -0.000104933 3 7 0.000066141 -0.000016290 -0.000110619 4 6 0.000050219 0.000046066 -0.000046537 5 6 0.000050262 0.000071781 -0.000048725 6 13 -0.000159356 -0.000107035 -0.000015061 7 8 0.000043441 -0.000003737 -0.000008340 8 6 0.000061923 -0.000004436 -0.000027985 9 6 0.000020475 -0.000009620 -0.000004965 10 6 -0.000046080 -0.000018656 0.000027371 11 6 -0.000064221 -0.000020624 0.000032766 12 6 -0.000016286 -0.000014452 0.000006146 13 6 0.000058662 0.000204928 0.000067337 14 6 0.000062860 0.000260121 0.000098557 15 6 0.000060619 0.000181738 0.000013568 16 6 0.000051277 0.000043185 -0.000109611 17 6 0.000046138 -0.000014328 -0.000142278 18 6 -0.000127345 0.000117201 -0.000057233 19 8 -0.000270968 -0.000224639 0.000058270 20 6 0.000139397 -0.000142152 0.000051630 21 7 0.000072559 -0.000135921 0.000027571 22 6 -0.000246064 -0.000234262 0.000251663 23 1 0.000003974 0.000007985 0.000000921 24 1 0.000009038 -0.000000008 -0.000004164 25 1 0.000003156 -0.000000689 -0.000000874 26 1 -0.000007051 -0.000002056 0.000004058 27 1 -0.000009662 -0.000002158 0.000004879 28 1 -0.000002523 -0.000001452 0.000001008 29 1 0.000005165 0.000023194 0.000011432 30 1 0.000005864 0.000031115 0.000015972 31 1 0.000005463 0.000019218 0.000003502 32 1 0.000004282 -0.000001745 -0.000015093 33 1 0.000002785 -0.000011101 -0.000020277 34 1 -0.000014793 0.000008899 -0.000004826 35 1 -0.000016892 0.000013819 -0.000006336 36 1 -0.000003652 0.000015537 -0.000006122 37 1 -0.000005546 -0.000030149 0.000021867 38 1 -0.000030790 -0.000009837 0.000018198 39 1 -0.000027577 -0.000023908 0.000038579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270968 RMS 0.000080512 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000046 Magnitude of corrector gradient = 0.0008703463 Magnitude of analytic gradient = 0.0008708686 Magnitude of difference = 0.0000019200 Angle between gradients (degrees)= 0.1216 Pt102 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17239 NET REACTION COORDINATE UP TO THIS POINT = 10.51097 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.882132 -1.396765 -0.624467 2 16 0 1.209431 -0.024356 -1.569083 3 7 0 -0.459812 -0.014285 -1.280040 4 6 0 -0.975411 -0.758361 -0.374941 5 6 0 -2.404987 -0.753768 -0.095526 6 13 0 1.198282 2.489153 0.440765 7 8 0 1.748744 1.222560 -0.868784 8 6 0 1.817939 -2.650076 -1.226545 9 6 0 2.327430 -3.748275 -0.549211 10 6 0 2.901878 -3.580937 0.706814 11 6 0 2.967917 -2.321046 1.289422 12 6 0 2.456178 -1.213500 0.625196 13 6 0 -2.884644 -1.589004 0.915209 14 6 0 -4.241925 -1.629290 1.197517 15 6 0 -5.118787 -0.829591 0.475149 16 6 0 -4.642997 0.016250 -0.525077 17 6 0 -3.290504 0.056186 -0.813663 18 6 0 2.866758 3.256524 1.080692 19 8 0 0.005677 3.498453 -0.275891 20 6 0 -0.134226 0.538164 2.396508 21 7 0 0.375105 1.298050 1.665784 22 6 0 -1.329817 3.271422 -0.601179 23 1 0 -0.372956 -1.443388 0.227925 24 1 0 1.375993 -2.767643 -2.210861 25 1 0 2.283820 -4.730148 -1.004683 26 1 0 3.305665 -4.438992 1.231362 27 1 0 3.417124 -2.194516 2.266778 28 1 0 2.497965 -0.230170 1.073315 29 1 0 -2.188453 -2.190315 1.489563 30 1 0 -4.613660 -2.276409 1.982690 31 1 0 -6.180161 -0.859187 0.694399 32 1 0 -5.331896 0.643390 -1.078240 33 1 0 -2.901448 0.707811 -1.586423 34 1 0 2.695374 3.971049 1.892361 35 1 0 3.394104 3.792448 0.284967 36 1 0 3.550616 2.490630 1.463340 37 1 0 -1.835084 2.617653 0.126660 38 1 0 -1.428610 2.800284 -1.590575 39 1 0 -1.874849 4.222408 -0.629170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796756 0.000000 3 N 2.797451 1.694113 0.000000 4 C 2.938601 2.595818 1.280115 0.000000 5 C 4.367221 3.970822 2.394497 1.456634 0.000000 6 Al 4.086898 3.218282 3.460874 3.992075 4.877263 7 O 2.634075 1.528423 2.564495 3.404254 4.664470 8 C 1.391907 2.716987 3.484021 3.479457 4.765322 9 C 2.394483 4.019655 4.716514 4.458555 5.618600 10 C 2.753688 4.548995 5.288626 4.916351 6.066256 11 C 2.386670 4.066707 4.865451 4.556526 5.765635 12 C 1.387362 2.789857 3.683890 3.603225 4.935760 13 C 5.012955 5.037984 3.630244 2.449414 1.396165 14 C 6.393573 6.320377 4.801137 3.728439 2.410983 15 C 7.109410 6.698778 5.044944 4.230283 2.774190 16 C 6.677110 5.944956 4.250875 3.751499 2.405437 17 C 5.376154 4.563612 2.869719 2.493114 1.398530 18 C 5.052737 4.531249 5.228510 5.744600 6.727349 19 O 5.254118 3.941010 3.682978 4.369532 4.891341 20 C 4.115330 4.224660 3.732052 3.173247 3.610496 21 N 3.844270 3.592941 3.331244 3.196448 3.878284 22 C 5.666492 4.271624 3.466069 4.051658 4.196883 23 H 2.411259 2.783314 2.079385 1.093464 2.170104 24 H 2.156879 2.822276 3.437672 3.596792 4.777671 25 H 3.378958 4.859767 5.462847 5.176317 6.214747 26 H 3.837406 5.632557 6.329612 5.869827 6.924814 27 H 3.369258 4.929232 5.688933 5.323118 6.446179 28 H 2.150037 2.947023 3.785939 3.800102 5.067473 29 H 4.654944 5.058884 3.923520 2.645438 2.150131 30 H 7.054528 7.182981 5.746048 4.593447 3.393472 31 H 8.187122 7.773439 6.110210 5.314422 3.858371 32 H 7.510682 6.593615 4.920412 4.630172 3.388889 33 H 5.313873 4.175608 2.564543 2.706837 2.146034 34 H 5.984080 5.491164 5.991846 6.401768 7.231132 35 H 5.480973 4.772661 5.638540 6.343343 7.378504 36 H 4.717480 4.582782 5.466650 5.866868 6.958836 37 H 5.522449 4.373194 3.285920 3.519674 3.426461 38 H 5.432274 3.865012 2.992791 3.787757 3.977407 39 H 6.759441 5.332094 4.513926 5.067710 5.032709 6 7 8 9 10 6 Al 0.000000 7 O 1.903204 0.000000 8 C 5.438342 3.889742 0.000000 9 C 6.415647 5.014599 1.387228 0.000000 10 C 6.310231 5.185154 2.404019 1.391256 0.000000 11 C 5.195174 4.324509 2.785822 2.414080 1.389648 12 C 3.914838 2.943948 2.429001 2.796586 2.410409 13 C 5.790229 5.705770 5.275156 5.828610 6.123321 14 C 6.865137 6.949156 6.606060 7.120223 7.421836 15 C 7.135867 7.292493 7.370759 8.063137 8.482608 16 C 6.416279 6.513652 7.024602 7.922062 8.448813 17 C 5.257577 5.172763 5.795732 6.790069 7.340716 18 C 1.944782 3.031076 6.427385 7.212119 6.847765 19 O 1.718892 2.927370 6.480158 7.614480 7.711774 20 C 3.067061 3.830940 5.205990 5.754178 5.388876 21 N 1.896581 2.883855 5.102454 5.846637 5.577519 22 C 2.844095 3.707692 6.735250 7.915447 8.159223 23 H 4.240161 3.579338 2.893371 3.634353 3.939922 24 H 5.890382 4.226326 1.085364 2.151267 3.391548 25 H 7.442178 5.978253 2.143121 1.083251 2.152186 26 H 7.284593 6.236007 3.384502 2.145804 1.083721 27 H 5.494938 4.928657 3.868880 3.395790 2.149681 28 H 3.079612 2.538406 3.407013 3.877981 3.394866 29 H 5.870892 5.719356 4.862077 5.193942 5.334604 30 H 7.672469 7.800889 7.197519 7.533634 7.733884 31 H 8.106610 8.345342 8.418249 9.070419 9.481114 32 H 6.953951 7.107374 7.873312 8.844877 9.424775 33 H 4.908204 4.733314 5.803234 6.947926 7.571717 34 H 2.558209 4.009267 7.371347 8.104605 7.647265 35 H 2.558219 3.262312 6.802579 7.661341 7.401828 36 H 2.564983 3.208356 6.055123 6.668619 6.152814 37 H 3.052292 3.972532 6.551695 7.635991 7.822909 38 H 3.335222 3.620190 6.354449 7.620754 8.046808 39 H 3.686878 4.710300 7.824614 9.010956 9.246306 11 12 13 14 15 11 C 0.000000 12 C 1.389147 0.000000 13 C 5.910025 5.361856 0.000000 14 C 7.243535 6.735356 1.386915 0.000000 15 C 8.263308 7.586172 2.400366 1.389323 0.000000 16 C 8.165866 7.296143 2.782637 2.415779 1.393655 17 C 7.017266 6.058611 2.420821 2.791214 2.405880 18 C 5.582390 4.511891 7.522310 8.626599 8.990658 19 O 6.715031 5.386967 5.971172 6.819590 6.749530 20 C 4.361652 3.593893 3.779403 4.796732 5.514365 21 N 4.467905 3.423678 4.418643 5.486854 6.010600 22 C 7.302094 5.996022 5.323595 5.977680 5.686218 23 H 3.613653 2.866125 2.608092 3.992943 4.791741 24 H 3.871131 3.409601 5.414289 6.668875 7.290601 25 H 3.396275 3.879823 6.345533 7.553169 8.497225 26 H 2.145493 3.390112 6.822192 8.053675 9.196250 27 H 1.083061 2.140233 6.473459 7.753957 8.828065 28 H 2.153908 1.081432 5.553729 6.884700 7.663682 29 H 5.161908 4.824303 1.084500 2.148672 3.386364 30 H 7.613338 7.277031 2.145119 1.083257 2.149678 31 H 9.283233 8.643881 3.382576 2.145447 1.084187 32 H 9.125820 8.185587 3.866066 3.395906 2.151304 33 H 7.203743 6.106297 3.396146 3.874176 3.395626 34 H 6.326790 5.342515 7.937608 8.942747 9.279856 35 H 6.210103 5.104408 8.293366 9.409407 9.688587 36 H 4.849949 3.952323 7.639138 8.818623 9.335895 37 H 6.986528 5.774184 4.406739 4.997614 4.773640 38 H 7.338382 6.009300 5.259737 5.942165 5.573204 39 H 8.363622 7.062601 6.097320 6.571317 6.104535 16 17 18 19 20 16 C 0.000000 17 C 1.383515 0.000000 18 C 8.335123 7.193234 0.000000 19 O 5.813604 4.796165 3.175631 0.000000 20 C 5.397876 4.527647 4.257552 3.990563 0.000000 21 N 5.623542 4.596365 3.222776 2.957761 1.170812 22 C 4.645330 3.771894 4.521079 1.393161 4.229215 23 H 4.575020 3.441761 5.771666 4.981866 2.947251 24 H 6.842526 5.630485 7.024762 6.699689 5.868302 25 H 8.410654 7.349733 8.274994 8.569186 6.720875 26 H 9.279842 8.240036 7.709494 8.727242 6.161371 27 H 8.811781 7.716673 5.605670 7.107252 4.482908 28 H 7.321811 6.095002 3.506151 4.683426 3.044603 29 H 3.866845 3.400902 7.442471 6.347686 3.533694 30 H 3.397946 3.874446 9.347919 7.732302 5.306449 31 H 2.148577 3.385599 9.946609 7.628570 6.434524 32 H 1.083456 2.140582 8.871717 6.106130 6.253056 33 H 2.153533 1.083114 6.847017 4.237518 4.852838 34 H 8.679638 7.647185 1.094863 3.486995 4.477220 35 H 8.916885 7.736318 1.094755 3.447091 5.243862 36 H 8.787016 7.610005 1.095753 4.075196 4.273287 37 H 3.882838 3.092501 4.840005 2.079965 3.517016 38 H 4.383881 3.405923 5.078781 2.067127 4.763344 39 H 5.036392 4.404035 5.132192 2.045799 5.075249 21 22 23 24 25 21 N 0.000000 22 C 3.455442 0.000000 23 H 3.184731 4.881847 0.000000 24 H 5.706138 6.810491 3.280267 0.000000 25 H 6.863946 8.788988 4.402337 2.475972 0.000000 26 H 6.456822 9.181306 4.848997 4.285550 2.475649 27 H 4.670449 7.786855 4.368732 4.954184 4.291417 28 H 2.681979 5.451329 3.229360 4.299233 4.961223 29 H 4.332617 5.910924 2.333594 5.170272 5.716051 30 H 6.145320 6.945389 4.664407 7.328241 7.906988 31 H 6.969130 6.501253 5.855128 8.317343 9.460983 32 H 6.366168 4.811525 5.536407 7.610108 9.320915 33 H 4.654142 3.164307 3.783225 5.546639 7.536367 34 H 3.546817 4.786374 6.442136 7.999198 9.180037 35 H 4.152474 4.834475 6.450424 7.303200 8.690833 36 H 3.398103 5.356351 5.691851 6.773343 7.735344 37 H 2.999199 1.101117 4.317421 6.691519 8.499146 38 H 4.014221 1.100289 4.736043 6.265171 8.416223 39 H 4.345225 1.096457 5.923812 7.869596 9.878451 26 27 28 29 30 26 H 0.000000 27 H 2.474304 0.000000 28 H 4.288536 2.475453 0.000000 29 H 5.942099 5.659203 5.096856 0.000000 30 H 8.243601 8.036225 7.455821 2.476331 0.000000 31 H 10.153040 9.816484 8.709140 4.282280 2.474295 32 H 10.284567 9.787145 8.166946 4.950225 4.290732 33 H 8.541530 7.949530 6.091607 4.285929 4.957399 34 H 8.458024 6.218948 4.284862 7.872510 9.615657 35 H 8.286139 6.306493 4.195952 8.271000 10.190073 36 H 6.937829 4.755410 2.943288 7.406001 9.468357 37 H 8.800221 7.437928 5.270822 5.009883 5.925974 38 H 9.098560 7.956654 5.630093 5.913602 6.977505 39 H 10.262512 8.807293 6.468803 6.760947 7.520474 31 32 33 34 35 31 H 0.000000 32 H 2.473770 0.000000 33 H 4.290406 2.483843 0.000000 34 H 10.175530 9.183400 7.353576 0.000000 35 H 10.652319 9.376458 7.256106 1.761772 0.000000 36 H 10.319911 9.421833 7.355857 1.762708 1.762893 37 H 5.593785 4.192515 2.778360 5.047220 5.361867 38 H 6.417948 4.488910 2.558850 5.523475 5.268835 39 H 6.790446 4.996219 3.784526 5.225728 5.364921 36 37 38 39 36 H 0.000000 37 H 5.550551 0.000000 38 H 5.849357 1.774111 0.000000 39 H 6.067399 1.774289 1.773659 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2839375 0.2152927 0.1500011 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2048.1285851363 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2048.0971229170 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46781075 A.U. after 9 cycles Convg = 0.5956D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13649760D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038269 -0.000006305 -0.000018089 2 16 0.000177018 -0.000006435 -0.000094410 3 7 0.000062485 -0.000017692 -0.000101040 4 6 0.000049425 0.000044093 -0.000045197 5 6 0.000042533 0.000063164 -0.000041894 6 13 -0.000157738 -0.000097161 -0.000011325 7 8 0.000041294 -0.000003816 -0.000002160 8 6 0.000052618 -0.000007242 -0.000025572 9 6 0.000014825 -0.000010563 -0.000004340 10 6 -0.000042481 -0.000020595 0.000019454 11 6 -0.000053081 -0.000021358 0.000025602 12 6 -0.000009842 -0.000016116 0.000001723 13 6 0.000060833 0.000212851 0.000064640 14 6 0.000058478 0.000264082 0.000100311 15 6 0.000064059 0.000182132 0.000005057 16 6 0.000044006 0.000024674 -0.000107434 17 6 0.000045947 -0.000024397 -0.000141742 18 6 -0.000123865 0.000113750 -0.000054538 19 8 -0.000277373 -0.000221060 0.000056322 20 6 0.000135271 -0.000128709 0.000044608 21 7 0.000066341 -0.000132320 0.000032595 22 6 -0.000233678 -0.000225796 0.000247603 23 1 0.000003846 0.000006100 -0.000003210 24 1 0.000008228 -0.000000089 -0.000002234 25 1 0.000002285 -0.000000746 -0.000000587 26 1 -0.000006989 -0.000001463 0.000002392 27 1 -0.000008891 -0.000002306 0.000002109 28 1 -0.000000909 -0.000001472 -0.000000071 29 1 0.000003532 0.000027273 0.000008073 30 1 0.000009203 0.000039249 0.000008310 31 1 0.000006742 0.000019764 0.000001669 32 1 0.000005068 -0.000006545 -0.000012152 33 1 0.000007019 -0.000009134 -0.000012820 34 1 -0.000014326 0.000007893 -0.000004765 35 1 -0.000018574 0.000010812 -0.000003445 36 1 -0.000007897 0.000019710 -0.000007616 37 1 0.000004836 -0.000019209 0.000002283 38 1 -0.000037064 -0.000016069 0.000031884 39 1 -0.000011454 -0.000038951 0.000040006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277373 RMS 0.000078789 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000016644 Current lowest Hessian eigenvalue = 0.0000005816 Pt103 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.882120 -1.396775 -0.624464 2 16 0 1.209420 -0.024348 -1.569055 3 7 0 -0.459814 -0.014270 -1.279992 4 6 0 -0.975419 -0.758400 -0.374948 5 6 0 -2.404992 -0.753784 -0.095522 6 13 0 1.198281 2.489171 0.440787 7 8 0 1.748742 1.222553 -0.868739 8 6 0 1.817851 -2.650091 -1.226526 9 6 0 2.327365 -3.748295 -0.549222 10 6 0 2.901913 -3.580958 0.706755 11 6 0 2.968022 -2.321063 1.289347 12 6 0 2.456256 -1.213512 0.625154 13 6 0 -2.884645 -1.588935 0.915259 14 6 0 -4.241924 -1.629190 1.197565 15 6 0 -5.118790 -0.829591 0.475108 16 6 0 -4.643000 0.016166 -0.525164 17 6 0 -3.290498 0.056134 -0.813697 18 6 0 2.866738 3.256542 1.080722 19 8 0 0.005694 3.498447 -0.275909 20 6 0 -0.134274 0.538210 2.396501 21 7 0 0.375088 1.298091 1.665802 22 6 0 -1.329770 3.271380 -0.601192 23 1 0 -0.372974 -1.443514 0.227826 24 1 0 1.375833 -2.767657 -2.210807 25 1 0 2.283697 -4.730172 -1.004679 26 1 0 3.305721 -4.439016 1.231276 27 1 0 3.417306 -2.194536 2.266664 28 1 0 2.498110 -0.230174 1.073249 29 1 0 -2.188451 -2.190190 1.489654 30 1 0 -4.613654 -2.276212 1.982799 31 1 0 -6.180166 -0.859184 0.694334 32 1 0 -5.331906 0.643249 -1.078371 33 1 0 -2.901395 0.707793 -1.586397 34 1 0 2.695346 3.971087 1.892370 35 1 0 3.394100 3.792433 0.284993 36 1 0 3.550573 2.490658 1.463401 37 1 0 -1.835066 2.617787 0.126731 38 1 0 -1.428613 2.799985 -1.590443 39 1 0 -1.874730 4.222358 -0.629389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796756 0.000000 3 N 2.797444 1.694107 0.000000 4 C 2.938590 2.595813 1.280110 0.000000 5 C 4.367212 3.970812 2.394487 1.456632 0.000000 6 Al 4.086927 3.218285 3.460863 3.992131 4.877289 7 O 2.634073 1.528421 2.564484 3.404270 4.664469 8 C 1.391909 2.716991 3.483987 3.479373 4.765244 9 C 2.394483 4.019657 4.716496 4.458501 5.618553 10 C 2.753684 4.548991 5.288632 4.916362 6.066284 11 C 2.386665 4.066700 4.865477 4.556592 5.765718 12 C 1.387358 2.789850 3.683915 3.603294 4.935834 13 C 5.012956 5.037967 3.630221 2.449402 1.396146 14 C 6.393569 6.320352 4.801106 3.728422 2.410961 15 C 7.109395 6.698750 5.044916 4.230270 2.774178 16 C 6.677085 5.944928 4.250852 3.751489 2.405431 17 C 5.376125 4.563584 2.869696 2.493101 1.398522 18 C 5.052771 4.531253 5.228492 5.744641 6.727362 19 O 5.254110 3.940973 3.682942 4.369570 4.891361 20 C 4.115367 4.224644 3.731999 3.173272 3.610482 21 N 3.844317 3.592945 3.331225 3.196512 3.878311 22 C 5.666431 4.271541 3.465990 4.051650 4.196873 23 H 2.411230 2.783304 2.079374 1.093462 2.170110 24 H 2.156879 2.822283 3.437609 3.596648 4.777526 25 H 3.378959 4.859771 5.462818 5.176232 6.214663 26 H 3.837401 5.632551 6.329621 5.869843 6.924852 27 H 3.369250 4.929221 5.688971 5.323217 6.446305 28 H 2.150031 2.947008 3.785984 3.800224 5.067603 29 H 4.654949 5.058863 3.923487 2.645413 2.150101 30 H 7.054524 7.182948 5.746005 4.593417 3.393434 31 H 8.187105 7.773407 6.110178 5.314406 3.858358 32 H 7.510653 6.593588 4.920393 4.630162 3.388882 33 H 5.313806 4.175539 2.564483 2.706789 2.146003 34 H 5.984123 5.491169 5.991827 6.401820 7.231152 35 H 5.480974 4.772645 5.638512 6.343367 7.378506 36 H 4.717526 4.582798 5.466633 5.866899 6.958836 37 H 5.522543 4.373267 3.286018 3.519846 3.426617 38 H 5.432022 3.864781 2.992488 3.787468 3.977106 39 H 6.759334 5.331928 4.513788 5.067686 5.032710 6 7 8 9 10 6 Al 0.000000 7 O 1.903204 0.000000 8 C 5.438365 3.889751 0.000000 9 C 6.415678 5.014601 1.387226 0.000000 10 C 6.310274 5.185143 2.404013 1.391253 0.000000 11 C 5.195228 4.324489 2.785816 2.414077 1.389647 12 C 3.914889 2.943927 2.428999 2.796586 2.410408 13 C 5.790195 5.705733 5.275108 5.828601 6.123388 14 C 6.865088 6.949110 6.606007 7.120212 7.421906 15 C 7.135877 7.292476 7.370669 8.063083 8.482650 16 C 6.416337 6.513661 7.024488 7.921978 8.448824 17 C 5.257616 5.172765 5.795628 6.789993 7.340719 18 C 1.944769 3.031076 6.427431 7.212169 6.847809 19 O 1.718882 2.927347 6.480132 7.614468 7.711789 20 C 3.067046 3.830910 5.205994 5.754222 5.388990 21 N 1.896570 2.883840 5.102477 5.846685 5.577610 22 C 2.844048 3.707628 6.735159 7.915375 8.159190 23 H 4.240307 3.579392 2.893212 3.634232 3.939914 24 H 5.890391 4.226344 1.085362 2.151262 3.391540 25 H 7.442205 5.978260 2.143121 1.083250 2.152183 26 H 7.284638 6.235994 3.384494 2.145798 1.083719 27 H 5.494999 4.928627 3.868871 3.395785 2.149678 28 H 3.079676 2.538363 3.407010 3.877982 3.394868 29 H 5.870817 5.719294 4.862056 5.193967 5.334694 30 H 7.672370 7.800814 7.197486 7.533651 7.733976 31 H 8.106617 8.345323 8.418155 9.070363 9.481158 32 H 6.954035 7.107399 7.873186 8.844778 9.424774 33 H 4.908169 4.733263 5.803117 6.947832 7.571678 34 H 2.558198 4.009267 7.371398 8.104667 7.647335 35 H 2.558200 3.262297 6.802600 7.661359 7.401826 36 H 2.564960 3.208358 6.055190 6.668689 6.152868 37 H 3.052273 3.972571 6.551767 7.636082 7.823033 38 H 3.335127 3.620046 6.354156 7.620465 8.046553 39 H 3.686815 4.710166 7.824466 9.010845 9.246260 11 12 13 14 15 11 C 0.000000 12 C 1.389146 0.000000 13 C 5.910133 5.361933 0.000000 14 C 7.243648 6.735433 1.386911 0.000000 15 C 8.263414 7.586253 2.400362 1.389315 0.000000 16 C 8.165951 7.296217 2.782621 2.415751 1.393637 17 C 7.017331 6.058669 2.420797 2.791184 2.405864 18 C 5.582425 4.511920 7.522263 8.626535 8.990656 19 O 6.715067 5.386996 5.971131 6.819534 6.749539 20 C 4.361820 3.594029 3.779334 4.796650 5.514347 21 N 4.468031 3.423793 4.418608 5.486805 6.010614 22 C 7.302094 5.996013 5.323525 5.977604 5.686216 23 H 3.613748 2.866236 2.608104 3.992950 4.791745 24 H 3.871123 3.409597 5.414180 6.668756 7.290430 25 H 3.396272 3.879824 6.345494 7.553125 8.497124 26 H 2.145492 3.390111 6.822277 8.053769 9.196310 27 H 1.083058 2.140230 6.473611 7.754121 8.828232 28 H 2.153911 1.081432 5.553850 6.884821 7.663827 29 H 5.162021 4.824371 1.084492 2.148672 3.386358 30 H 7.613455 7.277098 2.145102 1.083242 2.149653 31 H 9.283345 8.643965 3.382573 2.145445 1.084184 32 H 9.125900 8.185660 3.866044 3.395869 2.151273 33 H 7.203744 6.106291 3.396104 3.874139 3.395614 34 H 6.326859 5.342571 7.937562 8.942683 9.279863 35 H 6.210081 5.104385 8.293311 9.409339 9.688578 36 H 4.849981 3.952349 7.639082 8.818550 9.335878 37 H 6.986672 5.774316 4.406802 4.997646 4.773743 38 H 7.338170 6.009096 5.259391 5.941826 5.572946 39 H 8.363621 7.062577 6.097293 6.571300 6.104590 16 17 18 19 20 16 C 0.000000 17 C 1.383515 0.000000 18 C 8.335171 7.193260 0.000000 19 O 5.813671 4.796209 3.175616 0.000000 20 C 5.397895 4.527639 4.257544 3.990535 0.000000 21 N 5.623600 4.596400 3.222758 2.957746 1.170808 22 C 4.645395 3.771925 4.521032 1.393138 4.229136 23 H 4.575018 3.441752 5.771801 4.981980 2.947433 24 H 6.842325 5.630306 7.024808 6.699640 5.868259 25 H 8.410517 7.349615 8.275049 8.569165 6.720897 26 H 9.279865 8.240048 7.709539 8.727263 6.161501 27 H 8.811927 7.716785 5.605697 7.107309 4.483133 28 H 7.321958 6.095123 3.506156 4.683480 3.044809 29 H 3.866822 3.400868 7.442382 6.347604 3.533579 30 H 3.397902 3.874399 9.347800 7.732194 5.306313 31 H 2.148555 3.385580 9.946606 7.628577 6.434508 32 H 1.083450 2.140585 8.871795 6.106233 6.253091 33 H 2.153545 1.083109 6.846970 4.237487 4.852751 34 H 8.679701 7.647221 1.094862 3.486983 4.477225 35 H 8.916924 7.736336 1.094749 3.447076 5.243841 36 H 8.787044 7.610015 1.095743 4.075169 4.273270 37 H 3.883027 3.092694 4.839945 2.079923 3.516987 38 H 4.383692 3.405682 5.078741 2.067144 4.763052 39 H 5.036490 4.404065 5.132134 2.045724 5.075248 21 22 23 24 25 21 N 0.000000 22 C 3.455383 0.000000 23 H 3.184929 4.881900 0.000000 24 H 5.706128 6.810368 3.280031 0.000000 25 H 6.863980 8.788901 4.402169 2.475970 0.000000 26 H 6.456920 9.181281 4.848994 4.285539 2.475641 27 H 4.670607 7.786884 4.368881 4.954173 4.291411 28 H 2.682151 5.451357 3.229560 4.299226 4.961224 29 H 4.332536 5.910813 2.333601 5.170202 5.716057 30 H 6.145216 6.945263 4.664406 7.328151 7.906984 31 H 6.969143 6.501253 5.855131 8.317165 9.460876 32 H 6.366246 4.811639 5.536402 7.609892 9.320757 33 H 4.654094 3.164271 3.783178 5.546469 7.536248 34 H 3.546806 4.786335 6.442298 7.999240 9.180101 35 H 4.152446 4.834436 6.450524 7.303232 8.690860 36 H 3.398071 5.356288 5.691975 6.773416 7.735423 37 H 2.999187 1.101081 4.317650 6.691559 8.499224 38 H 4.013995 1.100272 4.735796 6.264855 8.415916 39 H 4.345218 1.096420 5.923866 7.869393 9.878317 26 27 28 29 30 26 H 0.000000 27 H 2.474302 0.000000 28 H 4.288538 2.475456 0.000000 29 H 5.942213 5.659353 5.096951 0.000000 30 H 8.243725 8.036390 7.455920 2.476328 0.000000 31 H 10.153106 9.816663 8.709289 4.282278 2.474282 32 H 10.284576 9.787288 8.167098 4.950196 4.290676 33 H 8.541499 7.949564 6.091646 4.285870 4.957346 34 H 8.458099 6.219021 4.284910 7.872420 9.615529 35 H 8.286134 6.306454 4.195893 8.270905 10.189952 36 H 6.937883 4.755422 2.943267 7.405905 9.468232 37 H 8.800352 7.438091 5.270977 5.009899 5.925940 38 H 9.098305 7.956473 5.629945 5.913222 6.977128 39 H 10.262482 8.807343 6.468829 6.760882 7.520415 31 32 33 34 35 31 H 0.000000 32 H 2.473728 0.000000 33 H 4.290395 2.483877 0.000000 34 H 10.175536 9.183496 7.353531 0.000000 35 H 10.652308 9.376530 7.256057 1.761771 0.000000 36 H 10.319893 9.421887 7.355798 1.762696 1.762881 37 H 5.593871 4.192727 2.778478 5.047132 5.361811 38 H 6.417708 4.488811 2.558588 5.523451 5.268850 39 H 6.790514 4.996366 3.784451 5.225706 5.364839 36 37 38 39 36 H 0.000000 37 H 5.550492 0.000000 38 H 5.849269 1.774002 0.000000 39 H 6.067328 1.774242 1.773637 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2839381 0.2152929 0.1500009 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2048.1329820136 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2048.1015198281 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46781078 A.U. after 5 cycles Convg = 0.6925D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13654243D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038116 -0.000007948 -0.000020862 2 16 0.000178355 -0.000006658 -0.000095789 3 7 0.000064164 -0.000014710 -0.000103868 4 6 0.000048294 0.000042297 -0.000045347 5 6 0.000048583 0.000068760 -0.000046808 6 13 -0.000155772 -0.000100445 -0.000010570 7 8 0.000042365 -0.000004354 -0.000002979 8 6 0.000052887 -0.000005554 -0.000025648 9 6 0.000014332 -0.000011203 -0.000005875 10 6 -0.000042003 -0.000020066 0.000021644 11 6 -0.000053567 -0.000021729 0.000025481 12 6 -0.000009147 -0.000015014 0.000002618 13 6 0.000057182 0.000206134 0.000070358 14 6 0.000060927 0.000262097 0.000100241 15 6 0.000058983 0.000177616 0.000010040 16 6 0.000049560 0.000035057 -0.000114195 17 6 0.000045192 -0.000019548 -0.000142049 18 6 -0.000126102 0.000116083 -0.000053403 19 8 -0.000262681 -0.000220294 0.000054742 20 6 0.000131845 -0.000135023 0.000049934 21 7 0.000069228 -0.000128320 0.000028468 22 6 -0.000234557 -0.000232499 0.000244769 23 1 0.000003881 0.000007243 0.000000956 24 1 0.000007553 -0.000000117 -0.000003797 25 1 0.000002157 -0.000000842 -0.000000878 26 1 -0.000006438 -0.000002177 0.000003334 27 1 -0.000008023 -0.000002270 0.000004031 28 1 -0.000001446 -0.000001452 0.000000619 29 1 0.000004992 0.000023449 0.000011726 30 1 0.000005754 0.000031741 0.000015986 31 1 0.000005232 0.000018676 0.000002970 32 1 0.000004168 -0.000002791 -0.000015516 33 1 0.000003997 -0.000009852 -0.000020218 34 1 -0.000014543 0.000008849 -0.000004605 35 1 -0.000016404 0.000013426 -0.000005991 36 1 -0.000003695 0.000015269 -0.000005507 37 1 -0.000005334 -0.000029581 0.000022855 38 1 -0.000030629 -0.000013056 0.000016639 39 1 -0.000027406 -0.000021196 0.000036493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262681 RMS 0.000078450 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000001 Magnitude of corrector gradient = 0.0008488788 Magnitude of analytic gradient = 0.0008485711 Magnitude of difference = 0.0000040697 Angle between gradients (degrees)= 0.2740 Pt103 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17243 NET REACTION COORDINATE UP TO THIS POINT = 10.68340 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.883280 -1.397005 -0.625091 2 16 0 1.211463 -0.024421 -1.570138 3 7 0 -0.458141 -0.014681 -1.282707 4 6 0 -0.973932 -0.757056 -0.376276 5 6 0 -2.403508 -0.751668 -0.096936 6 13 0 1.196174 2.487811 0.440652 7 8 0 1.749720 1.222445 -0.868776 8 6 0 1.819411 -2.650273 -1.227299 9 6 0 2.327762 -3.748651 -0.549402 10 6 0 2.900653 -3.581589 0.707376 11 6 0 2.966459 -2.321742 1.290081 12 6 0 2.456033 -1.213986 0.625200 13 6 0 -2.882923 -1.582624 0.917449 14 6 0 -4.240072 -1.621186 1.200638 15 6 0 -5.117014 -0.824176 0.475401 16 6 0 -4.641486 0.017220 -0.528698 17 6 0 -3.289125 0.055514 -0.818084 18 6 0 2.862908 3.260091 1.079118 19 8 0 -0.000310 3.493410 -0.274679 20 6 0 -0.130275 0.534113 2.398024 21 7 0 0.376881 1.294750 1.666565 22 6 0 -1.336956 3.264287 -0.593762 23 1 0 -0.371576 -1.440795 0.228133 24 1 0 1.378510 -2.767697 -2.212099 25 1 0 2.284402 -4.730488 -1.004977 26 1 0 3.303405 -4.439824 1.232423 27 1 0 3.414475 -2.195378 2.268002 28 1 0 2.497676 -0.230710 1.073413 29 1 0 -2.186624 -2.181651 1.494049 30 1 0 -4.611632 -2.264793 1.988779 31 1 0 -6.178273 -0.852388 0.695395 32 1 0 -5.330447 0.642265 -1.084155 33 1 0 -2.900217 0.703811 -1.593712 34 1 0 2.690064 3.974330 1.890729 35 1 0 3.388145 3.797303 0.282866 36 1 0 3.549207 2.496221 1.461426 37 1 0 -1.836996 2.607182 0.134671 38 1 0 -1.439482 2.795794 -1.584013 39 1 0 -1.884362 4.214068 -0.616178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796786 0.000000 3 N 2.797416 1.694193 0.000000 4 C 2.938555 2.595768 1.280148 0.000000 5 C 4.367146 3.970797 2.394505 1.456622 0.000000 6 Al 4.086530 3.217891 3.459652 3.988220 4.872467 7 O 2.634149 1.528497 2.564463 3.402831 4.662849 8 C 1.391910 2.717027 3.483771 3.480126 4.766074 9 C 2.394480 4.019691 4.716093 4.458789 5.618857 10 C 2.753710 4.549052 5.288172 4.915760 6.065434 11 C 2.386692 4.066762 4.865147 4.555400 5.764156 12 C 1.387361 2.789898 3.683864 3.602278 4.934608 13 C 5.013040 5.037864 3.630248 2.449394 1.396174 14 C 6.393668 6.320292 4.801131 3.728411 2.410960 15 C 7.109383 6.698765 5.044930 4.230246 2.774156 16 C 6.676968 5.945027 4.250873 3.751492 2.405443 17 C 5.375950 4.563690 2.869716 2.493107 1.398541 18 C 5.054953 4.531430 5.227974 5.742559 6.724020 19 O 5.252319 3.939764 3.678645 4.361734 4.881357 20 C 4.113739 4.225936 3.735834 3.174212 3.611876 21 N 3.842717 3.593465 3.333178 3.194966 3.876638 22 C 5.665559 4.273565 3.463898 4.043549 4.184766 23 H 2.411283 2.783147 2.079407 1.093455 2.170095 24 H 2.156892 2.822336 3.437463 3.598181 4.779324 25 H 3.378952 4.859801 5.462373 5.176888 6.215468 26 H 3.837428 5.632615 6.329060 5.869097 6.923766 27 H 3.369265 4.929264 5.688597 5.321569 6.444079 28 H 2.150033 2.947077 3.786137 3.798777 5.065839 29 H 4.655163 5.058644 3.923492 2.645413 2.150144 30 H 7.054733 7.182868 5.746052 4.593432 3.393460 31 H 8.187120 7.773440 6.110200 5.314389 3.858339 32 H 7.510474 6.593727 4.920403 4.630163 3.388897 33 H 5.313521 4.175739 2.564506 2.706817 2.146038 34 H 5.985942 5.491255 5.991169 6.399234 7.227057 35 H 5.483598 4.772541 5.637035 6.340692 7.374323 36 H 4.720813 4.583565 5.467516 5.866834 6.957879 37 H 5.518261 4.373192 3.283956 3.510562 3.414155 38 H 5.435057 3.870570 2.992086 3.781284 3.965505 39 H 6.758650 5.334695 4.512281 5.059497 5.019727 6 7 8 9 10 6 Al 0.000000 7 O 1.903200 0.000000 8 C 5.437867 3.889902 0.000000 9 C 6.415152 5.014771 1.387228 0.000000 10 C 6.309835 5.185329 2.404038 1.391260 0.000000 11 C 5.194925 4.324625 2.785831 2.414063 1.389637 12 C 3.914666 2.943983 2.428984 2.796547 2.410391 13 C 5.782284 5.702665 5.277476 5.830486 6.122886 14 C 6.856691 6.945957 6.608421 7.122163 7.421350 15 C 7.129292 7.290233 7.372096 8.063961 8.481752 16 C 6.412623 6.512737 7.024725 7.921657 8.447672 17 C 5.255320 5.172452 5.795332 6.789204 7.339543 18 C 1.944751 3.030756 6.429685 7.215326 6.851876 19 O 1.718865 2.927941 6.477940 7.612020 7.709450 20 C 3.067199 3.831470 5.204283 5.750769 5.383662 21 N 1.896708 2.884072 5.100838 5.844001 5.573881 22 C 2.844235 3.711109 6.733947 7.912866 8.155753 23 H 4.235204 3.577143 2.895089 3.635545 3.939562 24 H 5.889881 4.226528 1.085363 2.151258 3.391559 25 H 7.441635 5.978448 2.143114 1.083250 2.152182 26 H 7.284192 6.236205 3.384518 2.145810 1.083721 27 H 5.494755 4.928722 3.868888 3.395787 2.149686 28 H 3.079717 2.538345 3.406993 3.877926 3.394814 29 H 5.861471 5.715384 4.865558 5.197198 5.334704 30 H 7.662543 7.797003 7.200699 7.536538 7.733717 31 H 8.099647 8.342939 8.419744 9.071411 9.480273 32 H 6.951824 7.107163 7.872850 8.843884 9.423456 33 H 4.909350 4.734600 5.801640 6.945990 7.570321 34 H 2.558158 4.008989 7.373297 8.107401 7.650921 35 H 2.558203 3.261995 6.805348 7.665410 7.407152 36 H 2.564920 3.207881 6.058699 6.673364 6.158651 37 H 3.050900 3.973530 6.547145 7.629534 7.814998 38 H 3.337784 3.627396 6.356671 7.621831 8.047251 39 H 3.685994 4.713828 7.823719 9.008405 9.242318 11 12 13 14 15 11 C 0.000000 12 C 1.389146 0.000000 13 C 5.907657 5.359641 0.000000 14 C 7.241054 6.733110 1.386917 0.000000 15 C 8.261291 7.584552 2.400378 1.389324 0.000000 16 C 8.164529 7.295350 2.782694 2.415804 1.393659 17 C 7.016270 6.058180 2.420862 2.791212 2.405855 18 C 5.586779 4.515413 7.516156 8.619394 8.984701 19 O 6.713135 5.385441 5.957915 6.805236 6.736826 20 C 4.355824 3.589951 3.774884 4.792649 5.514435 21 N 4.463930 3.420683 4.412117 5.480513 6.007628 22 C 7.298765 5.993961 5.307195 5.959514 5.669874 23 H 3.611963 2.864346 2.608090 3.992940 4.791716 24 H 3.871140 3.409595 5.418327 6.673059 7.293268 25 H 3.396255 3.879784 6.348702 7.556538 8.498926 26 H 2.145489 3.390101 6.821543 8.052936 9.195077 27 H 1.083059 2.140220 6.469674 7.749907 8.824960 28 H 2.153861 1.081416 5.550031 6.880905 7.661157 29 H 5.159020 4.821363 1.084496 2.148688 3.386379 30 H 7.610446 7.274300 2.145120 1.083261 2.149675 31 H 9.281097 8.642160 3.382586 2.145447 1.084188 32 H 9.124746 8.185160 3.866126 3.395940 2.151329 33 H 7.203341 6.106631 3.396177 3.874173 3.395609 34 H 6.330695 5.345555 7.930019 8.933802 9.272501 35 H 6.215708 5.108722 8.286894 9.401704 9.681574 36 H 4.856101 3.957263 7.635782 8.814415 9.332773 37 H 6.978713 5.768192 4.388756 4.978971 4.759079 38 H 7.339067 6.011156 5.245129 5.925141 5.556042 39 H 8.359492 7.060016 6.078715 6.549838 6.084857 16 17 18 19 20 16 C 0.000000 17 C 1.383507 0.000000 18 C 8.331699 7.191397 0.000000 19 O 5.804218 4.788603 3.175723 0.000000 20 C 5.402213 4.533293 4.257888 3.989695 0.000000 21 N 5.624524 4.598781 3.223041 2.957162 1.170815 22 C 4.633314 3.762646 4.520774 1.393174 4.226194 23 H 4.575012 3.441745 5.769263 4.973634 2.943963 24 H 6.843242 5.630330 7.026363 6.697477 5.867846 25 H 8.410440 7.348806 8.278133 8.566547 6.717671 26 H 9.278366 8.238574 7.714028 8.724797 6.155390 27 H 8.809974 7.715485 5.610688 7.105511 4.475743 28 H 7.320920 6.094814 3.509861 4.682559 3.040670 29 H 3.866896 3.400937 7.435220 6.333615 3.524361 30 H 3.397965 3.874447 9.339196 7.716504 5.299427 31 H 2.148565 3.385570 9.939954 7.615394 6.434253 32 H 1.083458 2.140576 8.869263 6.098741 6.259318 33 H 2.153527 1.083114 6.847788 4.234522 4.861619 34 H 8.675481 7.644965 1.094863 3.486888 4.477360 35 H 8.911938 7.732982 1.094755 3.447439 5.244195 36 H 8.785982 7.610256 1.095749 4.075232 4.273835 37 H 3.874678 3.086653 4.838116 2.079996 3.511876 38 H 4.368866 3.393664 5.081181 2.066940 4.762966 39 H 5.022243 4.394052 5.130367 2.045880 5.069941 21 22 23 24 25 21 N 0.000000 22 C 3.453317 0.000000 23 H 3.180013 4.872912 0.000000 24 H 5.705328 6.810111 3.283017 0.000000 25 H 6.861433 8.786340 4.404186 2.475950 0.000000 26 H 6.452779 9.177212 4.848531 4.285552 2.475644 27 H 4.665801 7.782913 4.366308 4.954191 4.291415 28 H 2.678923 5.449669 3.226672 4.299235 4.961168 29 H 4.322809 5.893991 2.333626 5.175824 5.721169 30 H 6.136728 6.925587 4.664432 7.333627 7.911859 31 H 6.965875 6.484388 5.855108 8.320270 9.462969 32 H 6.369128 4.802443 5.536393 7.609875 9.319800 33 H 4.660256 3.162234 3.783185 5.544482 7.533823 34 H 3.547001 4.784741 6.439056 8.000519 9.182785 35 H 4.152723 4.835201 6.447959 7.304978 8.694826 36 H 3.398421 5.356147 5.691541 6.776101 7.740038 37 H 2.995067 1.101110 4.306078 6.688507 8.492710 38 H 4.014794 1.100271 4.730009 6.268014 8.417096 39 H 4.341262 1.096467 5.914293 7.870092 9.875973 26 27 28 29 30 26 H 0.000000 27 H 2.474328 0.000000 28 H 4.288487 2.475375 0.000000 29 H 5.942071 5.654335 5.091736 0.000000 30 H 8.243218 8.031263 7.451017 2.476355 0.000000 31 H 10.151862 9.813131 8.706404 4.282295 2.474287 32 H 10.282877 9.785849 8.166805 4.950279 4.290758 33 H 8.539845 7.949433 6.092959 4.285951 4.957398 34 H 8.462124 6.223536 4.288051 7.863558 9.604741 35 H 8.292111 6.312978 4.200332 8.263952 10.181139 36 H 6.944175 4.762333 2.948291 7.401574 9.462803 37 H 8.791420 7.429241 5.265382 4.990297 5.905291 38 H 9.098431 7.956803 5.632305 5.899800 6.959664 39 H 10.257685 8.802112 6.466300 6.741635 7.496629 31 32 33 34 35 31 H 0.000000 32 H 2.473781 0.000000 33 H 4.290386 2.483838 0.000000 34 H 10.167273 9.180479 7.354514 0.000000 35 H 10.644537 9.372132 7.254981 1.761784 0.000000 36 H 10.316193 9.421538 7.358102 1.762735 1.762885 37 H 5.579402 4.189348 2.782188 5.044512 5.361012 38 H 6.400083 4.475171 2.551516 5.524123 5.272025 39 H 6.769555 4.985206 3.782782 5.221823 5.364821 36 37 38 39 36 H 0.000000 37 H 5.548312 0.000000 38 H 5.852475 1.774111 0.000000 39 H 6.065568 1.774289 1.773732 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2842108 0.2153091 0.1501339 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2048.4777815943 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2048.4462895360 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46785297 A.U. after 9 cycles Convg = 0.5624D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14227370D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036801 -0.000006799 -0.000018730 2 16 0.000172166 -0.000003758 -0.000087171 3 7 0.000060983 -0.000017431 -0.000094996 4 6 0.000050047 0.000042562 -0.000042415 5 6 0.000039937 0.000062019 -0.000038544 6 13 -0.000155721 -0.000092899 -0.000007652 7 8 0.000040917 -0.000005567 0.000002491 8 6 0.000044986 -0.000007625 -0.000023236 9 6 0.000009005 -0.000012040 -0.000006003 10 6 -0.000038652 -0.000022101 0.000015390 11 6 -0.000043751 -0.000022575 0.000019012 12 6 -0.000002839 -0.000016395 -0.000001383 13 6 0.000060253 0.000213599 0.000064159 14 6 0.000053812 0.000263627 0.000098798 15 6 0.000064275 0.000179376 -0.000000466 16 6 0.000042595 0.000020274 -0.000108331 17 6 0.000047860 -0.000026140 -0.000138265 18 6 -0.000122820 0.000111803 -0.000050780 19 8 -0.000274383 -0.000219163 0.000050155 20 6 0.000129591 -0.000120846 0.000042149 21 7 0.000063352 -0.000124689 0.000035862 22 6 -0.000224249 -0.000225186 0.000243511 23 1 0.000003849 0.000006245 -0.000003584 24 1 0.000006882 -0.000000198 -0.000002499 25 1 0.000001329 -0.000001153 -0.000000719 26 1 -0.000006467 -0.000001711 0.000001975 27 1 -0.000007288 -0.000002229 0.000002116 28 1 -0.000000661 -0.000001114 -0.000000141 29 1 0.000003179 0.000028483 0.000007133 30 1 0.000009182 0.000041058 0.000006538 31 1 0.000006380 0.000019565 0.000001045 32 1 0.000005969 -0.000008119 -0.000011066 33 1 0.000010445 -0.000005850 -0.000009564 34 1 -0.000014285 0.000007458 -0.000004997 35 1 -0.000018161 0.000010767 -0.000003397 36 1 -0.000007840 0.000019465 -0.000006928 37 1 0.000004236 -0.000017341 0.000002980 38 1 -0.000041639 -0.000026978 0.000030875 39 1 -0.000009275 -0.000038393 0.000036680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274383 RMS 0.000077227 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000004258 Current lowest Hessian eigenvalue = 0.0000026121 Pt104 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.883271 -1.397012 -0.625092 2 16 0 1.211452 -0.024412 -1.570111 3 7 0 -0.458139 -0.014667 -1.282651 4 6 0 -0.973932 -0.757096 -0.376274 5 6 0 -2.403504 -0.751675 -0.096918 6 13 0 1.196168 2.487829 0.440667 7 8 0 1.749720 1.222435 -0.868730 8 6 0 1.819329 -2.650285 -1.227283 9 6 0 2.327700 -3.748669 -0.549414 10 6 0 2.900685 -3.581607 0.707318 11 6 0 2.966559 -2.321757 1.290009 12 6 0 2.456106 -1.213995 0.625159 13 6 0 -2.882929 -1.582581 0.917472 14 6 0 -4.240079 -1.621111 1.200648 15 6 0 -5.117013 -0.824175 0.475340 16 6 0 -4.641470 0.017178 -0.528756 17 6 0 -3.289094 0.055516 -0.818066 18 6 0 2.862884 3.260103 1.079143 19 8 0 -0.000307 3.493377 -0.274731 20 6 0 -0.130329 0.534175 2.398016 21 7 0 0.376866 1.294814 1.666595 22 6 0 -1.336930 3.264190 -0.593755 23 1 0 -0.371585 -1.440928 0.228034 24 1 0 1.378363 -2.767707 -2.212052 25 1 0 2.284282 -4.730510 -1.004975 26 1 0 3.303456 -4.439846 1.232342 27 1 0 3.414644 -2.195395 2.267897 28 1 0 2.497799 -0.230713 1.073356 29 1 0 -2.186633 -2.181574 1.494092 30 1 0 -4.611648 -2.264638 1.988826 31 1 0 -6.178278 -0.852384 0.695298 32 1 0 -5.330428 0.642197 -1.084229 33 1 0 -2.900108 0.703917 -1.593557 34 1 0 2.690031 3.974355 1.890738 35 1 0 3.388140 3.797289 0.282893 36 1 0 3.549158 2.496239 1.461480 37 1 0 -1.837055 2.607557 0.134986 38 1 0 -1.439556 2.795076 -1.583688 39 1 0 -1.884188 4.213989 -0.616724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796785 0.000000 3 N 2.797403 1.694185 0.000000 4 C 2.938540 2.595762 1.280142 0.000000 5 C 4.367135 3.970783 2.394491 1.456621 0.000000 6 Al 4.086556 3.217890 3.459631 3.988266 4.872477 7 O 2.634141 1.528495 2.564449 3.402843 4.662841 8 C 1.391911 2.717030 3.483735 3.480042 4.766001 9 C 2.394480 4.019692 4.716069 4.458729 5.618809 10 C 2.753707 4.549048 5.288170 4.915760 6.065454 11 C 2.386687 4.066754 4.865162 4.555451 5.764226 12 C 1.387358 2.789890 3.683877 3.602331 4.934668 13 C 5.013044 5.037849 3.630221 2.449382 1.396151 14 C 6.393667 6.320265 4.801095 3.728394 2.410935 15 C 7.109366 6.698729 5.044893 4.230232 2.774143 16 C 6.676935 5.944985 4.250839 3.751477 2.405434 17 C 5.375913 4.563647 2.869681 2.493089 1.398529 18 C 5.054976 4.531425 5.227943 5.742586 6.724012 19 O 5.252288 3.939697 3.678572 4.361741 4.881337 20 C 4.113788 4.225924 3.735773 3.174230 3.611846 21 N 3.842787 3.593489 3.333171 3.195044 3.876668 22 C 5.665464 4.273455 3.463777 4.043489 4.184687 23 H 2.411251 2.783137 2.079394 1.093452 2.170106 24 H 2.156891 2.822342 3.437405 3.598045 4.779194 25 H 3.378954 4.859805 5.462339 5.176798 6.215386 26 H 3.837424 5.632609 6.329059 5.869101 6.923794 27 H 3.369258 4.929252 5.688621 5.321649 6.444185 28 H 2.150028 2.947061 3.786161 3.798872 5.065937 29 H 4.655169 5.058623 3.923452 2.645382 2.150106 30 H 7.054737 7.182836 5.746004 4.593403 3.393417 31 H 8.187101 7.773398 6.110158 5.314372 3.858324 32 H 7.510435 6.593682 4.920370 4.630148 3.388885 33 H 5.313430 4.175636 2.564417 2.706748 2.145995 34 H 5.985971 5.491248 5.991132 6.399265 7.227049 35 H 5.483596 4.772524 5.637002 6.340709 7.374312 36 H 4.720843 4.583568 5.467480 5.866846 6.957855 37 H 5.518616 4.373559 3.284382 3.511020 3.414541 38 H 5.434490 3.870082 2.991397 3.780552 3.964735 39 H 6.758488 5.334415 4.512052 5.059454 5.019733 6 7 8 9 10 6 Al 0.000000 7 O 1.903198 0.000000 8 C 5.437886 3.889906 0.000000 9 C 6.415180 5.014769 1.387226 0.000000 10 C 6.309876 5.185313 2.404033 1.391258 0.000000 11 C 5.194977 4.324599 2.785826 2.414062 1.389637 12 C 3.914713 2.943956 2.428982 2.796549 2.410392 13 C 5.782267 5.702638 5.277424 5.830467 6.122946 14 C 6.856657 6.945919 6.608364 7.122145 7.421418 15 C 7.129294 7.290210 7.372004 8.063903 8.481789 16 C 6.412638 6.512722 7.024615 7.921576 8.447677 17 C 5.255296 5.172419 5.795240 6.789136 7.339539 18 C 1.944737 3.030748 6.429720 7.215367 6.851911 19 O 1.718859 2.927902 6.477887 7.611985 7.709448 20 C 3.067177 3.831438 5.204301 5.750827 5.383788 21 N 1.896692 2.884067 5.100886 5.844072 5.573989 22 C 2.844179 3.711035 6.733820 7.912754 8.155680 23 H 4.235351 3.577196 2.894926 3.635414 3.939540 24 H 5.889887 4.226542 1.085361 2.151254 3.391552 25 H 7.441659 5.978451 2.143114 1.083251 2.152180 26 H 7.284235 6.236187 3.384512 2.145805 1.083719 27 H 5.494814 4.928688 3.868881 3.395784 2.149685 28 H 3.079774 2.538299 3.406991 3.877929 3.394818 29 H 5.861430 5.715337 4.865522 5.197201 5.334783 30 H 7.662471 7.796942 7.200662 7.536548 7.733810 31 H 8.099649 8.342914 8.419648 9.071352 9.480315 32 H 6.951843 7.107152 7.872733 8.843792 9.423449 33 H 4.909163 4.734462 5.801544 6.945915 7.570267 34 H 2.558142 4.008979 7.373332 8.107449 7.650975 35 H 2.558186 3.261981 6.805365 7.665426 7.407149 36 H 2.564896 3.207870 6.058751 6.673420 6.158692 37 H 3.050938 3.973785 6.547505 7.629889 7.815338 38 H 3.337582 3.627098 6.356045 7.621190 8.046644 39 H 3.685960 4.713618 7.823495 9.008244 9.242263 11 12 13 14 15 11 C 0.000000 12 C 1.389145 0.000000 13 C 5.907764 5.359720 0.000000 14 C 7.241169 6.733189 1.386914 0.000000 15 C 8.261390 7.584625 2.400373 1.389314 0.000000 16 C 8.164596 7.295402 2.782673 2.415770 1.393637 17 C 7.016310 6.058208 2.420831 2.791176 2.405835 18 C 5.586804 4.515432 7.516123 8.619345 8.984691 19 O 6.713158 5.385455 5.957869 6.805175 6.736805 20 C 4.356001 3.590093 3.774848 4.792598 5.514419 21 N 4.464069 3.420811 4.412126 5.480503 6.007655 22 C 7.298725 5.993915 5.307081 5.959390 5.669808 23 H 3.612043 2.864445 2.608111 3.992956 4.791726 24 H 3.871133 3.409592 5.418215 6.672938 7.293100 25 H 3.396254 3.879786 6.348648 7.556482 8.498821 26 H 2.145489 3.390101 6.821618 8.053024 9.195131 27 H 1.083057 2.140217 6.469824 7.750072 8.825116 28 H 2.153866 1.081416 5.550143 6.881018 7.661278 29 H 5.159136 4.821439 1.084487 2.148690 3.386372 30 H 7.610573 7.274378 2.145103 1.083242 2.149643 31 H 9.281205 8.642237 3.382583 2.145445 1.084186 32 H 9.124802 8.185204 3.866095 3.395893 2.151290 33 H 7.203293 6.106563 3.396120 3.874128 3.395596 34 H 6.330748 5.345595 7.929985 8.933750 9.272496 35 H 6.215685 5.108698 8.286857 9.401652 9.681559 36 H 4.856121 3.957275 7.635736 8.814354 9.332746 37 H 6.979035 5.768515 4.389008 4.979136 4.759280 38 H 7.338526 6.010643 5.244331 5.924371 5.555382 39 H 8.359507 7.059989 6.078772 6.549921 6.084970 16 17 18 19 20 16 C 0.000000 17 C 1.383507 0.000000 18 C 8.331701 7.191357 0.000000 19 O 5.804213 4.788551 3.175729 0.000000 20 C 5.402192 4.533221 4.257868 3.989656 0.000000 21 N 5.624555 4.598768 3.223003 2.957142 1.170809 22 C 4.633282 3.762559 4.520735 1.393149 4.226057 23 H 4.575011 3.441733 5.769391 4.973730 2.944157 24 H 6.843059 5.630181 7.026398 6.697396 5.867820 25 H 8.410313 7.348707 8.278178 8.566500 6.717708 26 H 9.278382 8.238578 7.714064 8.724801 6.155531 27 H 8.810092 7.715560 5.610707 7.105559 4.475971 28 H 7.321023 6.094878 3.509861 4.682598 3.040861 29 H 3.866865 3.400892 7.435163 6.333547 3.524309 30 H 3.397910 3.874391 9.339107 7.716404 5.299340 31 H 2.148540 3.385548 9.939945 7.615374 6.434242 32 H 1.083449 2.140579 8.869271 6.098745 6.259291 33 H 2.153545 1.083107 6.847590 4.234292 4.861392 34 H 8.675489 7.644923 1.094861 3.486906 4.477343 35 H 8.911939 7.732944 1.094749 3.447446 5.244166 36 H 8.785965 7.610201 1.095739 4.075220 4.273806 37 H 3.874966 3.087011 4.838045 2.079949 3.511855 38 H 4.368278 3.392957 5.081133 2.066986 4.762322 39 H 5.022307 4.393996 5.130357 2.045788 5.070080 21 22 23 24 25 21 N 0.000000 22 C 3.453219 0.000000 23 H 3.180240 4.872922 0.000000 24 H 5.705346 6.809954 3.282785 0.000000 25 H 6.861490 8.786211 4.404008 2.475949 0.000000 26 H 6.452893 9.177144 4.848512 4.285544 2.475639 27 H 4.665963 7.782902 4.366439 4.954183 4.291412 28 H 2.679090 5.449656 3.226849 4.299230 4.961171 29 H 4.322795 5.893848 2.333636 5.175736 5.721144 30 H 6.136677 6.925420 4.664442 7.333531 7.911840 31 H 6.965902 6.484326 5.855117 8.320093 9.462859 32 H 6.369156 4.802440 5.536385 7.609684 9.319660 33 H 4.660076 3.161981 3.783118 5.544368 7.533745 34 H 3.546958 4.784710 6.439206 8.000547 9.182835 35 H 4.152684 4.835183 6.448058 7.305006 8.694852 36 H 3.398372 5.356081 5.691652 6.776158 7.740104 37 H 2.995091 1.101071 4.306564 6.688869 8.493065 38 H 4.014289 1.100258 4.729337 6.267380 8.416431 39 H 4.341371 1.096421 5.914362 7.869777 9.875776 26 27 28 29 30 26 H 0.000000 27 H 2.474327 0.000000 28 H 4.288491 2.475380 0.000000 29 H 5.942169 5.654491 5.091834 0.000000 30 H 8.243340 8.031440 7.451118 2.476360 0.000000 31 H 10.151924 9.813301 8.706532 4.282294 2.474268 32 H 10.282879 9.785957 8.166901 4.950239 4.290687 33 H 8.539801 7.949397 6.092894 4.285869 4.957333 34 H 8.462183 6.223594 4.288084 7.863500 9.604643 35 H 8.292105 6.312939 4.200278 8.263891 10.181049 36 H 6.944216 4.762334 2.948264 7.401506 9.462705 37 H 8.791753 7.429535 5.265670 4.990506 5.905368 38 H 9.097817 7.956303 5.631877 5.898974 6.958859 39 H 10.257659 8.802208 6.466341 6.741680 7.496701 31 32 33 34 35 31 H 0.000000 32 H 2.473730 0.000000 33 H 4.290376 2.483884 0.000000 34 H 10.167270 9.180493 7.354299 0.000000 35 H 10.644523 9.372142 7.254796 1.761782 0.000000 36 H 10.316168 9.421526 7.357900 1.762723 1.762874 37 H 5.579548 4.189603 2.782406 5.044334 5.360970 38 H 6.399471 4.474732 2.550736 5.524112 5.272115 39 H 6.769693 4.985260 3.782446 5.221903 5.364736 36 37 38 39 36 H 0.000000 37 H 5.548268 0.000000 38 H 5.852317 1.773982 0.000000 39 H 6.065547 1.774236 1.773706 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2842132 0.2153100 0.1501342 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2048.4858497300 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2048.4543573676 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46785301 A.U. after 5 cycles Convg = 0.9390D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14227689D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036917 -0.000007884 -0.000020477 2 16 0.000174006 -0.000004810 -0.000088771 3 7 0.000063192 -0.000014659 -0.000098715 4 6 0.000047779 0.000041126 -0.000042012 5 6 0.000048221 0.000067988 -0.000043791 6 13 -0.000153586 -0.000096194 -0.000008291 7 8 0.000042269 -0.000005572 0.000001971 8 6 0.000045442 -0.000006455 -0.000024054 9 6 0.000009006 -0.000012588 -0.000006736 10 6 -0.000038584 -0.000021375 0.000016837 11 6 -0.000044437 -0.000022771 0.000019394 12 6 -0.000002590 -0.000015781 -0.000000726 13 6 0.000055101 0.000205239 0.000071669 14 6 0.000058403 0.000261162 0.000098620 15 6 0.000057469 0.000174363 0.000005765 16 6 0.000049742 0.000032729 -0.000116368 17 6 0.000046254 -0.000019453 -0.000138115 18 6 -0.000124900 0.000115159 -0.000050179 19 8 -0.000258243 -0.000220229 0.000047332 20 6 0.000125233 -0.000128422 0.000049203 21 7 0.000066465 -0.000120519 0.000030548 22 6 -0.000226388 -0.000235806 0.000240367 23 1 0.000003787 0.000006852 0.000001231 24 1 0.000006363 -0.000000140 -0.000003411 25 1 0.000001282 -0.000000955 -0.000000848 26 1 -0.000005952 -0.000002276 0.000002726 27 1 -0.000006691 -0.000002326 0.000003261 28 1 -0.000000572 -0.000001469 0.000000252 29 1 0.000004726 0.000023359 0.000011844 30 1 0.000005479 0.000031786 0.000015663 31 1 0.000005022 0.000018227 0.000002312 32 1 0.000004240 -0.000003008 -0.000015717 33 1 0.000007028 -0.000005824 -0.000020150 34 1 -0.000014362 0.000008782 -0.000004388 35 1 -0.000015987 0.000013100 -0.000005643 36 1 -0.000003815 0.000015016 -0.000005041 37 1 -0.000005990 -0.000028084 0.000026309 38 1 -0.000032799 -0.000021372 0.000015179 39 1 -0.000028534 -0.000016917 0.000032952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261162 RMS 0.000076987 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000067 Magnitude of corrector gradient = 0.0008338546 Magnitude of analytic gradient = 0.0008327392 Magnitude of difference = 0.0000135500 Angle between gradients (degrees)= 0.9285 Pt104 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.883267 -1.397018 -0.625092 2 16 0 1.211447 -0.024406 -1.570092 3 7 0 -0.458137 -0.014668 -1.282621 4 6 0 -0.973930 -0.757106 -0.376252 5 6 0 -2.403499 -0.751671 -0.096899 6 13 0 1.196168 2.487841 0.440675 7 8 0 1.749726 1.222428 -0.868697 8 6 0 1.819268 -2.650293 -1.227272 9 6 0 2.327653 -3.748683 -0.549423 10 6 0 2.900711 -3.581621 0.707277 11 6 0 2.966635 -2.321770 1.289958 12 6 0 2.456163 -1.214003 0.625130 13 6 0 -2.882939 -1.582562 0.917494 14 6 0 -4.240093 -1.621083 1.200651 15 6 0 -5.117017 -0.824176 0.475299 16 6 0 -4.641456 0.017169 -0.528794 17 6 0 -3.289071 0.055530 -0.818057 18 6 0 2.862877 3.260115 1.079164 19 8 0 -0.000303 3.493354 -0.274786 20 6 0 -0.130372 0.534218 2.398016 21 7 0 0.376851 1.294857 1.666615 22 6 0 -1.336933 3.264123 -0.593748 23 1 0 -0.371586 -1.440950 0.228048 24 1 0 1.378249 -2.767712 -2.212018 25 1 0 2.284192 -4.730526 -1.004974 26 1 0 3.303497 -4.439863 1.232284 27 1 0 3.414774 -2.195410 2.267822 28 1 0 2.497894 -0.230718 1.073317 29 1 0 -2.186652 -2.181551 1.494129 30 1 0 -4.611674 -2.264589 1.988837 31 1 0 -6.178287 -0.852397 0.695227 32 1 0 -5.330406 0.642180 -1.084285 33 1 0 -2.900052 0.703969 -1.593505 34 1 0 2.690019 3.974373 1.890751 35 1 0 3.388153 3.797287 0.282919 36 1 0 3.549135 2.496244 1.461519 37 1 0 -1.837103 2.607807 0.135250 38 1 0 -1.439595 2.794621 -1.583498 39 1 0 -1.884129 4.213952 -0.617094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796784 0.000000 3 N 2.797393 1.694180 0.000000 4 C 2.938534 2.595761 1.280141 0.000000 5 C 4.367130 3.970775 2.394482 1.456619 0.000000 6 Al 4.086575 3.217888 3.459628 3.988280 4.872477 7 O 2.634136 1.528494 2.564449 3.402845 4.662834 8 C 1.391911 2.717031 3.483699 3.479992 4.765950 9 C 2.394480 4.019692 4.716045 4.458696 5.618777 10 C 2.753705 4.549044 5.288167 4.915766 6.065473 11 C 2.386686 4.066750 4.865177 4.555488 5.764280 12 C 1.387357 2.789885 3.683893 3.602368 4.934713 13 C 5.013055 5.037850 3.630215 2.449382 1.396150 14 C 6.393675 6.320260 4.801083 3.728391 2.410931 15 C 7.109359 6.698710 5.044873 4.230226 2.774139 16 C 6.676916 5.944956 4.250815 3.751470 2.405431 17 C 5.375892 4.563618 2.869657 2.493080 1.398528 18 C 5.054998 4.531429 5.227941 5.742594 6.724007 19 O 5.252265 3.939644 3.678527 4.361727 4.881315 20 C 4.113830 4.225923 3.735746 3.174220 3.611817 21 N 3.842838 3.593506 3.333175 3.195070 3.876675 22 C 5.665413 4.273396 3.463711 4.043434 4.184618 23 H 2.411253 2.783145 2.079397 1.093452 2.170108 24 H 2.156891 2.822343 3.437346 3.597960 4.779097 25 H 3.378953 4.859805 5.462304 5.176747 6.215330 26 H 3.837422 5.632606 6.329059 5.869111 6.923821 27 H 3.369257 4.929248 5.688648 5.321706 6.444268 28 H 2.150027 2.947053 3.786191 3.798933 5.066010 29 H 4.655194 5.058637 3.923453 2.645385 2.150104 30 H 7.054755 7.182837 5.745995 4.593402 3.393413 31 H 8.187094 7.773378 6.110138 5.314366 3.858320 32 H 7.510410 6.593647 4.920344 4.630140 3.388884 33 H 5.313390 4.175584 2.564378 2.706732 2.145993 34 H 5.985997 5.491252 5.991129 6.399275 7.227045 35 H 5.483609 4.772529 5.637008 6.340723 7.374315 36 H 4.720864 4.583572 5.467469 5.866840 6.957836 37 H 5.518867 4.373831 3.284704 3.511317 3.414790 38 H 5.434132 3.869770 2.990968 3.780087 3.964250 39 H 6.758426 5.334274 4.511941 5.059436 5.019738 6 7 8 9 10 6 Al 0.000000 7 O 1.903196 0.000000 8 C 5.437897 3.889907 0.000000 9 C 6.415200 5.014766 1.387226 0.000000 10 C 6.309907 5.185301 2.404032 1.391258 0.000000 11 C 5.195016 4.324581 2.785826 2.414063 1.389637 12 C 3.914749 2.943937 2.428983 2.796550 2.410392 13 C 5.782271 5.702634 5.277388 5.830454 6.122993 14 C 6.856657 6.945911 6.608324 7.122130 7.421470 15 C 7.129303 7.290204 7.371940 8.063864 8.481820 16 C 6.412639 6.512710 7.024542 7.921525 8.447689 17 C 5.255274 5.172396 5.795176 6.789093 7.339544 18 C 1.944735 3.030748 6.429750 7.215400 6.851940 19 O 1.718861 2.927872 6.477845 7.611958 7.709449 20 C 3.067170 3.831425 5.204318 5.750871 5.383883 21 N 1.896687 2.884067 5.100918 5.844121 5.574069 22 C 2.844159 3.711008 6.733742 7.912686 8.155642 23 H 4.235382 3.577205 2.894876 3.635379 3.939551 24 H 5.889888 4.226550 1.085362 2.151254 3.391552 25 H 7.441675 5.978451 2.143114 1.083250 2.152181 26 H 7.284269 6.236174 3.384511 2.145805 1.083719 27 H 5.494863 4.928666 3.868881 3.395785 2.149684 28 H 3.079820 2.538268 3.406991 3.877930 3.394820 29 H 5.861439 5.715338 4.865505 5.197207 5.334847 30 H 7.662469 7.796935 7.200635 7.536549 7.733880 31 H 8.099665 8.342910 8.419580 9.071309 9.480349 32 H 6.951843 7.107139 7.872653 8.843734 9.423453 33 H 4.909084 4.734404 5.801481 6.945871 7.570253 34 H 2.558142 4.008979 7.373363 8.107487 7.651017 35 H 2.558190 3.261987 6.805392 7.665449 7.407156 36 H 2.564888 3.207864 6.058786 6.673457 6.158717 37 H 3.050969 3.973981 6.547758 7.630133 7.815569 38 H 3.337459 3.626913 6.355641 7.620781 8.046264 39 H 3.685996 4.713536 7.823384 9.008177 9.242274 11 12 13 14 15 11 C 0.000000 12 C 1.389146 0.000000 13 C 5.907849 5.359788 0.000000 14 C 7.241261 6.733260 1.386913 0.000000 15 C 8.261470 7.584687 2.400372 1.389313 0.000000 16 C 8.164652 7.295445 2.782673 2.415769 1.393637 17 C 7.016348 6.058235 2.420832 2.791175 2.405835 18 C 5.586827 4.515450 7.516120 8.619340 8.984698 19 O 6.713182 5.385470 5.957856 6.805160 6.736799 20 C 4.356135 3.590204 3.774829 4.792579 5.514409 21 N 4.464174 3.420908 4.412138 5.480511 6.007672 22 C 7.298715 5.993901 5.307009 5.959315 5.669752 23 H 3.612093 2.864497 2.608119 3.992963 4.791728 24 H 3.871133 3.409593 5.418132 6.672843 7.292975 25 H 3.396255 3.879787 6.348606 7.556435 8.498745 26 H 2.145489 3.390101 6.821676 8.053091 9.195177 27 H 1.083057 2.140217 6.469943 7.750206 8.825241 28 H 2.153869 1.081417 5.550237 6.881119 7.661377 29 H 5.159236 4.821519 1.084487 2.148691 3.386372 30 H 7.610681 7.274459 2.145102 1.083241 2.149641 31 H 9.281291 8.642303 3.382582 2.145443 1.084186 32 H 9.124851 8.185241 3.866095 3.395891 2.151288 33 H 7.203296 6.106554 3.396120 3.874130 3.395602 34 H 6.330789 5.345627 7.929983 8.933746 9.272508 35 H 6.215678 5.108692 8.286861 9.401654 9.681573 36 H 4.856130 3.957281 7.635720 8.814336 9.332739 37 H 6.979253 5.768739 4.389176 4.979251 4.759409 38 H 7.338192 6.010327 5.243847 5.923910 5.554977 39 H 8.359571 7.060025 6.078829 6.549992 6.085033 16 17 18 19 20 16 C 0.000000 17 C 1.383507 0.000000 18 C 8.331701 7.191333 0.000000 19 O 5.804196 4.788504 3.175748 0.000000 20 C 5.402170 4.533172 4.257866 3.989646 0.000000 21 N 5.624563 4.598751 3.222989 2.957139 1.170809 22 C 4.633228 3.762476 4.520736 1.393149 4.225970 23 H 4.575010 3.441730 5.769416 4.973736 2.944187 24 H 6.842928 5.630071 7.026428 6.697330 5.867802 25 H 8.410229 7.348641 8.278215 8.566463 6.717737 26 H 9.278406 8.238593 7.714094 8.724809 6.155637 27 H 8.810188 7.715628 5.610726 7.105606 4.476145 28 H 7.321102 6.094932 3.509866 4.682636 3.041009 29 H 3.866866 3.400891 7.435164 6.333540 3.524302 30 H 3.397907 3.874389 9.339099 7.716388 5.299323 31 H 2.148539 3.385547 9.939960 7.615377 6.434242 32 H 1.083449 2.140580 8.869271 6.098728 6.259268 33 H 2.153553 1.083110 6.847510 4.234175 4.861295 34 H 8.675494 7.644900 1.094861 3.486942 4.477342 35 H 8.911947 7.732930 1.094749 3.447469 5.244165 36 H 8.785952 7.610165 1.095739 4.075229 4.273798 37 H 3.875145 3.087251 4.838005 2.079942 3.511811 38 H 4.367900 3.392503 5.081113 2.067007 4.761926 39 H 5.022314 4.393941 5.130416 2.045786 5.070207 21 22 23 24 25 21 N 0.000000 22 C 3.453158 0.000000 23 H 3.180295 4.872879 0.000000 24 H 5.705354 6.809849 3.282704 0.000000 25 H 6.861529 8.786128 4.403953 2.475949 0.000000 26 H 6.452978 9.177112 4.848526 4.285544 2.475640 27 H 4.666090 7.782917 4.366510 4.954183 4.291412 28 H 2.679218 5.449671 3.226927 4.299229 4.961173 29 H 4.322814 5.893778 2.333649 5.175677 5.721122 30 H 6.136682 6.925340 4.664452 7.333451 7.911809 31 H 6.965926 6.484281 5.855120 8.319961 9.462775 32 H 6.369161 4.802399 5.536383 7.609547 9.319568 33 H 4.660003 3.161842 3.783104 5.544275 7.533690 34 H 3.546941 4.784719 6.439234 8.000573 9.182875 35 H 4.152675 4.835209 6.448083 7.305042 8.694882 36 H 3.398350 5.356064 5.691661 6.776198 7.740147 37 H 2.995081 1.101072 4.306830 6.689123 8.493310 38 H 4.013976 1.100262 4.728890 6.266964 8.416003 39 H 4.341483 1.096424 5.914387 7.869596 9.875679 26 27 28 29 30 26 H 0.000000 27 H 2.474326 0.000000 28 H 4.288493 2.475384 0.000000 29 H 5.942245 5.654624 5.091936 0.000000 30 H 8.243430 8.031593 7.451226 2.476361 0.000000 31 H 10.151974 9.813438 8.706639 4.282294 2.474266 32 H 10.282895 9.786046 8.166975 4.950239 4.290683 33 H 8.539796 7.949420 6.092898 4.285866 4.957334 34 H 8.462228 6.223638 4.288112 7.863500 9.604634 35 H 8.292110 6.312920 4.200251 8.263897 10.181048 36 H 6.944240 4.762331 2.948242 7.401493 9.462686 37 H 8.791980 7.429735 5.265871 4.990660 5.905444 38 H 9.097434 7.956002 5.631621 5.898489 6.958396 39 H 10.257689 8.802331 6.466430 6.741754 7.496791 31 32 33 34 35 31 H 0.000000 32 H 2.473727 0.000000 33 H 4.290384 2.483896 0.000000 34 H 10.167293 9.180499 7.354216 0.000000 35 H 10.644545 9.372151 7.254730 1.761782 0.000000 36 H 10.316169 9.421514 7.357816 1.762721 1.762874 37 H 5.579647 4.189763 2.782635 5.044217 5.360968 38 H 6.399104 4.474441 2.550267 5.524123 5.272191 39 H 6.769776 4.985242 3.782256 5.222023 5.364755 36 37 38 39 36 H 0.000000 37 H 5.548243 0.000000 38 H 5.852229 1.773981 0.000000 39 H 6.065601 1.774243 1.773710 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2842145 0.2153101 0.1501341 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2048.4878940533 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2048.4564015058 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46785302 A.U. after 5 cycles Convg = 0.3042D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14224580D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037200 -0.000007888 -0.000020469 2 16 0.000174922 -0.000005297 -0.000089394 3 7 0.000063489 -0.000015720 -0.000099158 4 6 0.000048423 0.000042702 -0.000040949 5 6 0.000048383 0.000069048 -0.000043577 6 13 -0.000153167 -0.000096595 -0.000008964 7 8 0.000042842 -0.000005818 0.000001849 8 6 0.000045762 -0.000006488 -0.000024191 9 6 0.000009190 -0.000012509 -0.000006659 10 6 -0.000038648 -0.000021392 0.000017035 11 6 -0.000044677 -0.000022750 0.000019660 12 6 -0.000002731 -0.000015922 -0.000000722 13 6 0.000054698 0.000204422 0.000071713 14 6 0.000058217 0.000259565 0.000098153 15 6 0.000057174 0.000174592 0.000006076 16 6 0.000050090 0.000034707 -0.000115923 17 6 0.000046510 -0.000018266 -0.000139312 18 6 -0.000124313 0.000115357 -0.000050197 19 8 -0.000258590 -0.000220434 0.000046404 20 6 0.000125458 -0.000128751 0.000049484 21 7 0.000066233 -0.000121197 0.000030718 22 6 -0.000229778 -0.000235273 0.000240903 23 1 0.000003814 0.000007133 0.000000895 24 1 0.000006484 -0.000000167 -0.000003395 25 1 0.000001310 -0.000000996 -0.000000837 26 1 -0.000005983 -0.000002334 0.000002790 27 1 -0.000006769 -0.000002355 0.000003298 28 1 -0.000000555 -0.000001469 0.000000215 29 1 0.000004752 0.000023279 0.000012014 30 1 0.000005302 0.000031332 0.000015944 31 1 0.000005009 0.000018336 0.000002387 32 1 0.000004237 -0.000002711 -0.000015878 33 1 0.000005434 -0.000008033 -0.000019876 34 1 -0.000014429 0.000008917 -0.000004376 35 1 -0.000016022 0.000013242 -0.000005667 36 1 -0.000003819 0.000015076 -0.000005066 37 1 -0.000006149 -0.000027692 0.000025435 38 1 -0.000031531 -0.000018689 0.000016583 39 1 -0.000027771 -0.000018962 0.000033053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259565 RMS 0.000077089 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000032 Magnitude of corrector gradient = 0.0008339549 Magnitude of analytic gradient = 0.0008338479 Magnitude of difference = 0.0000083426 Angle between gradients (degrees)= 0.5732 Pt104 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17239 NET REACTION COORDINATE UP TO THIS POINT = 10.85579 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.884423 -1.397260 -0.625719 2 16 0 1.213484 -0.024475 -1.571142 3 7 0 -0.456453 -0.015086 -1.285268 4 6 0 -0.972425 -0.755780 -0.377524 5 6 0 -2.401995 -0.749530 -0.098250 6 13 0 1.194050 2.486507 0.440533 7 8 0 1.750718 1.222296 -0.868672 8 6 0 1.820721 -2.650493 -1.228023 9 6 0 2.327968 -3.749066 -0.549616 10 6 0 2.899499 -3.582280 0.707824 11 6 0 2.965212 -2.322471 1.290598 12 6 0 2.456047 -1.214491 0.625122 13 6 0 -2.881241 -1.576244 0.919679 14 6 0 -4.238275 -1.613056 1.203660 15 6 0 -5.115239 -0.818764 0.475478 16 6 0 -4.639888 0.018260 -0.532354 17 6 0 -3.287617 0.055020 -0.822340 18 6 0 2.859014 3.263680 1.077586 19 8 0 -0.006322 3.488223 -0.273722 20 6 0 -0.126454 0.530229 2.399532 21 7 0 0.378612 1.291626 1.667417 22 6 0 -1.344156 3.256850 -0.586235 23 1 0 -0.370178 -1.438318 0.228336 24 1 0 1.380727 -2.767766 -2.213246 25 1 0 2.284733 -4.730873 -1.005266 26 1 0 3.301254 -4.440703 1.233326 27 1 0 3.412177 -2.196278 2.269022 28 1 0 2.497635 -0.231261 1.073407 29 1 0 -2.184871 -2.173016 1.498515 30 1 0 -4.609722 -2.253116 1.994735 31 1 0 -6.176406 -0.845617 0.696097 32 1 0 -5.328870 0.641256 -1.090079 33 1 0 -2.898662 0.700306 -1.600473 34 1 0 2.684692 3.977636 1.889129 35 1 0 3.382205 3.802150 0.280836 36 1 0 3.547695 2.501815 1.459601 37 1 0 -1.839204 2.598031 0.144039 38 1 0 -1.450739 2.788993 -1.576363 39 1 0 -1.893524 4.205570 -0.604936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796809 0.000000 3 N 2.797340 1.694255 0.000000 4 C 2.938483 2.595714 1.280178 0.000000 5 C 4.367054 3.970743 2.394484 1.456607 0.000000 6 Al 4.086215 3.217490 3.458398 3.984377 4.867624 7 O 2.634193 1.528568 2.564424 3.401400 4.661188 8 C 1.391912 2.717064 3.483414 3.480654 4.766695 9 C 2.394476 4.019722 4.715590 4.458920 5.619030 10 C 2.753730 4.549100 5.287693 4.915168 6.064657 11 C 2.386712 4.066804 4.864864 4.554353 5.762808 12 C 1.387358 2.789924 3.683859 3.601407 4.933561 13 C 5.013167 5.037751 3.630234 2.449382 1.396177 14 C 6.393796 6.320189 4.801088 3.728383 2.410927 15 C 7.109330 6.698678 5.044840 4.230188 2.774104 16 C 6.676755 5.944987 4.250779 3.751452 2.405434 17 C 5.375666 4.563654 2.869618 2.493065 1.398547 18 C 5.057217 4.531610 5.227400 5.740499 6.720615 19 O 5.250406 3.938308 3.674101 4.353814 4.871200 20 C 4.112297 4.227219 3.739521 3.175142 3.613141 21 N 3.841360 3.594077 3.335142 3.193580 3.875007 22 C 5.664452 4.275354 3.461535 4.035213 4.172317 23 H 2.411291 2.782995 2.079430 1.093447 2.170108 24 H 2.156905 2.822396 3.437095 3.599345 4.780739 25 H 3.378947 4.859833 5.461790 5.177307 6.216043 26 H 3.837448 5.632664 6.328489 5.868375 6.922782 27 H 3.369271 4.929283 5.688310 5.320147 6.442178 28 H 2.150026 2.947108 3.786386 3.797583 5.064362 29 H 4.655462 5.058442 3.923460 2.645393 2.150143 30 H 7.055012 7.182761 5.746028 4.593425 3.393437 31 H 8.187092 7.773359 6.110110 5.314334 3.858289 32 H 7.510178 6.593710 4.920297 4.630125 3.388894 33 H 5.312988 4.175633 2.564279 2.706692 2.146014 34 H 5.987854 5.491340 5.990443 6.396674 7.222891 35 H 5.486260 4.772444 5.635536 6.338057 7.370106 36 H 4.724173 4.584330 5.468299 5.866722 6.956792 37 H 5.515458 4.374733 3.283793 3.503053 3.403176 38 H 5.436152 3.874753 2.989348 3.772455 3.951057 39 H 6.757590 5.336696 4.510206 5.051251 5.006824 6 7 8 9 10 6 Al 0.000000 7 O 1.903189 0.000000 8 C 5.437422 3.890055 0.000000 9 C 6.414712 5.014923 1.387227 0.000000 10 C 6.309530 5.185459 2.404057 1.391266 0.000000 11 C 5.194795 4.324675 2.785841 2.414050 1.389626 12 C 3.914600 2.943950 2.428968 2.796512 2.410376 13 C 5.774384 5.699567 5.279685 5.832309 6.122582 14 C 6.848279 6.942753 6.610657 7.124048 7.421018 15 C 7.122722 7.287938 7.373242 8.064665 8.480981 16 C 6.408868 6.511733 7.024647 7.921114 8.446554 17 C 5.252840 5.171993 5.794782 6.788243 7.338376 18 C 1.944721 3.030427 6.432055 7.218615 6.856058 19 O 1.718863 2.928410 6.475539 7.609427 7.707090 20 C 3.067316 3.831957 5.202657 5.747524 5.378754 21 N 1.896819 2.884307 5.099368 5.841558 5.570516 22 C 2.844323 3.714489 6.732387 7.910037 8.152109 23 H 4.230377 3.574982 2.896617 3.636586 3.939196 24 H 5.889378 4.226744 1.085363 2.151250 3.391570 25 H 7.441136 5.978633 2.143108 1.083251 2.152181 26 H 7.283891 6.236354 3.384534 2.145817 1.083721 27 H 5.494718 4.928713 3.868897 3.395788 2.149693 28 H 3.079956 2.538185 3.406974 3.877878 3.394771 29 H 5.852143 5.711443 4.868959 5.200431 5.334982 30 H 7.652669 7.793125 7.203796 7.539438 7.733771 31 H 8.092712 8.340507 8.421036 9.072276 9.479531 32 H 6.949547 7.106841 7.872184 8.842748 9.422142 33 H 4.909839 4.735478 5.799927 6.943981 7.568848 34 H 2.558106 4.008699 7.375308 8.110280 7.654668 35 H 2.558210 3.261712 6.808192 7.669545 7.412497 36 H 2.564834 3.207358 6.062345 6.678188 6.164538 37 H 3.049751 3.975648 6.544052 7.624442 7.808291 38 H 3.339803 3.633827 6.357028 7.620961 8.045819 39 H 3.685281 4.716989 7.822369 9.005569 9.238344 11 12 13 14 15 11 C 0.000000 12 C 1.389146 0.000000 13 C 5.905543 5.357636 0.000000 14 C 7.238857 6.731085 1.386918 0.000000 15 C 8.259494 7.583097 2.400383 1.389322 0.000000 16 C 8.163316 7.294636 2.782747 2.415829 1.393662 17 C 7.015329 6.057762 2.420907 2.791219 2.405833 18 C 5.591220 4.518974 7.510015 8.612198 8.978730 19 O 6.711280 5.383930 5.944593 6.790812 6.724022 20 C 4.350406 3.586348 3.770417 4.788617 5.514503 21 N 4.460291 3.418002 4.405727 5.474293 6.004737 22 C 7.295339 5.991813 5.290482 5.941012 5.653223 23 H 3.610395 2.862706 2.608143 3.992989 4.791715 24 H 3.871150 3.409590 5.422113 6.676959 7.295576 25 H 3.396240 3.879750 6.351723 7.559747 8.500400 26 H 2.145486 3.390093 6.821052 8.052389 9.194027 27 H 1.083058 2.140209 6.466241 7.746261 8.822197 28 H 2.153824 1.081402 5.546613 6.877413 7.658886 29 H 5.156444 4.818682 1.084490 2.148712 3.386394 30 H 7.607907 7.271841 2.145123 1.083259 2.149664 31 H 9.279208 8.640621 3.382590 2.145445 1.084190 32 H 9.123765 8.184781 3.866176 3.395962 2.151341 33 H 7.202812 6.106770 3.396196 3.874193 3.395639 34 H 6.334689 5.348661 7.922437 8.924862 9.265138 35 H 6.221293 5.113021 8.280458 9.394028 9.674569 36 H 4.862261 3.962194 7.632384 8.810163 9.329585 37 H 6.971969 5.763328 4.371730 4.961007 4.745181 38 H 7.338062 6.011439 5.227987 5.905668 5.536653 39 H 8.355578 7.057540 6.060479 6.528804 6.065532 16 17 18 19 20 16 C 0.000000 17 C 1.383502 0.000000 18 C 8.328157 7.189318 0.000000 19 O 5.794607 4.780666 3.175942 0.000000 20 C 5.406400 4.538639 4.258206 3.988790 0.000000 21 N 5.625460 4.601013 3.223243 2.956558 1.170816 22 C 4.620954 3.752933 4.520507 1.393197 4.222803 23 H 4.575007 3.441719 5.766949 4.965407 2.940863 24 H 6.843620 5.629936 7.028033 6.695003 5.867375 25 H 8.410011 7.347742 8.281362 8.563740 6.714587 26 H 9.276945 8.237142 7.718637 8.722335 6.149747 27 H 8.808384 7.714409 5.615750 7.103888 4.469092 28 H 7.320175 6.094667 3.513578 4.681787 3.037157 29 H 3.866940 3.400965 7.428029 6.319535 3.515173 30 H 3.397976 3.874450 9.330500 7.700660 5.292501 31 H 2.148549 3.385542 9.933311 7.602148 6.434016 32 H 1.083456 2.140577 8.866641 6.091073 6.265369 33 H 2.153586 1.083131 6.847899 4.230648 4.869714 34 H 8.671200 7.642477 1.094862 3.486976 4.477461 35 H 8.906912 7.729457 1.094755 3.447927 5.244523 36 H 8.784785 7.610227 1.095744 4.075346 4.274340 37 H 3.867371 3.081996 4.836099 2.080005 3.506646 38 H 4.351734 3.378947 5.083576 2.066915 4.760619 39 H 5.008129 4.383814 5.128806 2.045928 5.065323 21 22 23 24 25 21 N 0.000000 22 C 3.450939 0.000000 23 H 3.175569 4.863822 0.000000 24 H 5.704598 6.809416 3.285486 0.000000 25 H 6.859084 8.783401 4.405819 2.475930 0.000000 26 H 6.449021 9.172947 4.848065 4.285557 2.475644 27 H 4.661536 7.778932 4.364070 4.954201 4.291418 28 H 2.676246 5.447999 3.224203 4.299236 4.961120 29 H 4.313202 5.876770 2.333719 5.181156 5.726160 30 H 6.128280 6.905437 4.664525 7.338763 7.916615 31 H 6.962724 6.467244 5.855115 8.322811 9.464709 32 H 6.371978 4.793029 5.536377 7.609312 9.318472 33 H 4.665757 3.159286 3.783053 5.542219 7.531240 34 H 3.547084 4.783155 6.436072 8.001890 9.185620 35 H 4.152939 4.836078 6.445590 7.306857 8.698907 36 H 3.398651 5.355906 5.691255 6.778941 7.744832 37 H 2.991000 1.101097 4.296191 6.687042 8.487673 38 H 4.013819 1.100275 4.721728 6.269003 8.415955 39 H 4.337886 1.096460 5.904947 7.869866 9.873100 26 27 28 29 30 26 H 0.000000 27 H 2.474351 0.000000 28 H 4.288447 2.475312 0.000000 29 H 5.942247 5.649882 5.086943 0.000000 30 H 8.243108 8.026788 7.446561 2.476400 0.000000 31 H 10.150827 9.810163 8.703952 4.282314 2.474270 32 H 10.281224 9.784736 8.166770 4.950321 4.290762 33 H 8.538112 7.949206 6.094053 4.285931 4.957414 34 H 8.466325 6.228223 4.291294 7.854663 9.593847 35 H 8.298097 6.319407 4.204645 8.256977 10.172246 36 H 6.950574 4.769234 2.953214 7.397152 9.457229 37 H 8.783771 7.421452 5.260874 4.971617 5.885106 38 H 9.096390 7.955367 5.633195 5.883482 6.939365 39 H 10.252949 8.797372 6.464100 6.722778 7.473329 31 32 33 34 35 31 H 0.000000 32 H 2.473770 0.000000 33 H 4.290421 2.483928 0.000000 34 H 10.159042 9.177378 7.354730 0.000000 35 H 10.636786 9.367682 7.253279 1.761796 0.000000 36 H 10.312437 9.421037 7.359688 1.762758 1.762880 37 H 5.565501 4.186858 2.786958 5.041258 5.360198 38 H 6.380156 4.459724 2.541589 5.524880 5.275701 39 H 6.749093 4.974062 3.779983 5.218465 5.364760 36 37 38 39 36 H 0.000000 37 H 5.546047 0.000000 38 H 5.855245 1.774022 0.000000 39 H 6.063988 1.774287 1.773815 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2844934 0.2153260 0.1502673 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2048.8390196678 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2048.8074964152 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46789472 A.U. after 9 cycles Convg = 0.5707D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.15011103D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036793 -0.000009410 -0.000018981 2 16 0.000171082 -0.000004293 -0.000082783 3 7 0.000060592 -0.000019693 -0.000091517 4 6 0.000048984 0.000041376 -0.000038633 5 6 0.000042490 0.000064358 -0.000034378 6 13 -0.000155106 -0.000087454 -0.000007683 7 8 0.000041828 -0.000006117 0.000007185 8 6 0.000038924 -0.000008592 -0.000022312 9 6 0.000004442 -0.000013593 -0.000006663 10 6 -0.000036072 -0.000023245 0.000010899 11 6 -0.000035705 -0.000023140 0.000013978 12 6 0.000003248 -0.000016814 -0.000004273 13 6 0.000058791 0.000211760 0.000063843 14 6 0.000050907 0.000260023 0.000094198 15 6 0.000062948 0.000177501 -0.000005344 16 6 0.000045853 0.000024716 -0.000108575 17 6 0.000053103 -0.000017493 -0.000130917 18 6 -0.000122028 0.000113374 -0.000048445 19 8 -0.000277034 -0.000227803 0.000035714 20 6 0.000123949 -0.000113540 0.000042303 21 7 0.000060078 -0.000117829 0.000040628 22 6 -0.000221345 -0.000237300 0.000244606 23 1 0.000003162 0.000006898 -0.000002118 24 1 0.000005826 -0.000000341 -0.000002108 25 1 0.000000515 -0.000001066 -0.000000648 26 1 -0.000005966 -0.000001842 0.000001500 27 1 -0.000006060 -0.000002387 0.000001404 28 1 0.000000699 -0.000001414 -0.000000702 29 1 0.000002480 0.000027222 0.000006895 30 1 0.000008643 0.000039571 0.000006083 31 1 0.000006032 0.000019107 0.000000176 32 1 0.000005928 -0.000006712 -0.000011478 33 1 0.000009291 -0.000006807 -0.000010012 34 1 -0.000014059 0.000007727 -0.000004693 35 1 -0.000017588 0.000010732 -0.000003045 36 1 -0.000007965 0.000018946 -0.000006564 37 1 0.000002317 -0.000015892 0.000009700 38 1 -0.000037505 -0.000028224 0.000031035 39 1 -0.000012473 -0.000032309 0.000031728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277034 RMS 0.000076783 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.884420 -1.397271 -0.625723 2 16 0 1.213478 -0.024470 -1.571119 3 7 0 -0.456451 -0.015096 -1.285229 4 6 0 -0.972419 -0.755800 -0.377497 5 6 0 -2.401984 -0.749516 -0.098214 6 13 0 1.194043 2.486528 0.440544 7 8 0 1.750717 1.222285 -0.868627 8 6 0 1.820647 -2.650507 -1.228010 9 6 0 2.327911 -3.749084 -0.549626 10 6 0 2.899529 -3.582296 0.707772 11 6 0 2.965306 -2.322484 1.290531 12 6 0 2.456120 -1.214500 0.625081 13 6 0 -2.881252 -1.576225 0.919677 14 6 0 -4.238292 -1.613029 1.203623 15 6 0 -5.115238 -0.818762 0.475410 16 6 0 -4.639859 0.018270 -0.532374 17 6 0 -3.287573 0.055072 -0.822280 18 6 0 2.858995 3.263695 1.077608 19 8 0 -0.006338 3.488158 -0.273799 20 6 0 -0.126509 0.530301 2.399537 21 7 0 0.378597 1.291700 1.667459 22 6 0 -1.344154 3.256738 -0.586226 23 1 0 -0.370179 -1.438384 0.228312 24 1 0 1.380590 -2.767780 -2.213203 25 1 0 2.284623 -4.730896 -1.005261 26 1 0 3.301301 -4.440722 1.233253 27 1 0 3.412336 -2.196292 2.268923 28 1 0 2.497764 -0.231262 1.073343 29 1 0 -2.184895 -2.173004 1.498505 30 1 0 -4.609757 -2.253066 1.994684 31 1 0 -6.176413 -0.845624 0.695978 32 1 0 -5.328829 0.641271 -1.090092 33 1 0 -2.898550 0.700452 -1.600289 34 1 0 2.684672 3.977659 1.889141 35 1 0 3.382214 3.802136 0.280867 36 1 0 3.547638 2.501822 1.459647 37 1 0 -1.839288 2.598405 0.144377 38 1 0 -1.450820 2.788278 -1.576045 39 1 0 -1.893373 4.205492 -0.605490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796808 0.000000 3 N 2.797326 1.694250 0.000000 4 C 2.938474 2.595712 1.280173 0.000000 5 C 4.367048 3.970731 2.394468 1.456604 0.000000 6 Al 4.086250 3.217496 3.458402 3.984400 4.867612 7 O 2.634188 1.528567 2.564421 3.401396 4.661165 8 C 1.391912 2.717067 3.483367 3.480590 4.766636 9 C 2.394474 4.019722 4.715555 4.458874 5.618994 10 C 2.753723 4.549092 5.287681 4.915168 6.064676 11 C 2.386706 4.066794 4.864874 4.554394 5.762868 12 C 1.387355 2.789915 3.683873 3.601451 4.933613 13 C 5.013174 5.037740 3.630207 2.449368 1.396155 14 C 6.393798 6.320167 4.801052 3.728365 2.410905 15 C 7.109316 6.698644 5.044802 4.230173 2.774092 16 C 6.676726 5.944945 4.250742 3.751437 2.405425 17 C 5.375634 4.563611 2.869581 2.493046 1.398535 18 C 5.057246 4.531613 5.227394 5.740506 6.720589 19 O 5.250355 3.938217 3.674014 4.353762 4.871122 20 C 4.112367 4.227227 3.739494 3.175144 3.613098 21 N 3.841451 3.594123 3.335174 3.193642 3.875022 22 C 5.664366 4.275257 3.461432 4.035122 4.172197 23 H 2.411282 2.782997 2.079422 1.093443 2.170113 24 H 2.156904 2.822401 3.437023 3.599241 4.780632 25 H 3.378945 4.859835 5.461743 5.177239 6.215980 26 H 3.837440 5.632655 6.328477 5.868378 6.922808 27 H 3.369264 4.929271 5.688333 5.320210 6.442268 28 H 2.150022 2.947090 3.786420 3.797664 5.064451 29 H 4.655473 5.058432 3.923425 2.645364 2.150107 30 H 7.055015 7.182733 5.745980 4.593395 3.393397 31 H 8.187077 7.773320 6.110067 5.314317 3.858276 32 H 7.510143 6.593662 4.920261 4.630108 3.388883 33 H 5.312911 4.175540 2.564200 2.706634 2.145977 34 H 5.987889 5.491343 5.990439 6.396686 7.222868 35 H 5.486267 4.772440 5.635536 6.338064 7.370087 36 H 4.724191 4.584321 5.468267 5.866695 6.956732 37 H 5.515839 4.375132 3.284265 3.503499 3.403535 38 H 5.435601 3.874282 2.988687 3.771720 3.950276 39 H 6.757445 5.336435 4.510005 5.051193 5.006807 6 7 8 9 10 6 Al 0.000000 7 O 1.903189 0.000000 8 C 5.437448 3.890060 0.000000 9 C 6.414746 5.014920 1.387225 0.000000 10 C 6.309574 5.185441 2.404052 1.391263 0.000000 11 C 5.194849 4.324648 2.785838 2.414050 1.389626 12 C 3.914652 2.943921 2.428968 2.796514 2.410375 13 C 5.774389 5.699546 5.279631 5.832285 6.122635 14 C 6.848279 6.942726 6.610593 7.124018 7.421076 15 C 7.122724 7.287911 7.373156 8.064611 8.481014 16 C 6.408844 6.511695 7.024558 7.921052 8.446561 17 C 5.252769 5.171933 5.794712 6.788196 7.338374 18 C 1.944712 3.030424 6.432094 7.218658 6.856094 19 O 1.718855 2.928352 6.475462 7.609368 7.707066 20 C 3.067300 3.831933 5.202697 5.747598 5.378887 21 N 1.896810 2.884313 5.099436 5.841643 5.570631 22 C 2.844278 3.714428 6.732265 7.909927 8.152033 23 H 4.230457 3.575001 2.896521 3.636511 3.939192 24 H 5.889391 4.226759 1.085361 2.151247 3.391563 25 H 7.441165 5.978636 2.143107 1.083251 2.152179 26 H 7.283936 6.236334 3.384527 2.145812 1.083719 27 H 5.494780 4.928678 3.868892 3.395786 2.149691 28 H 3.080018 2.538134 3.406972 3.877880 3.394773 29 H 5.852158 5.711422 4.868908 5.200412 5.335047 30 H 7.652659 7.793089 7.203736 7.539418 7.733846 31 H 8.092719 8.340481 8.420944 9.072218 9.479569 32 H 6.949509 7.106799 7.872092 8.842680 9.422139 33 H 4.909622 4.735327 5.799857 6.943930 7.568804 34 H 2.558100 4.008696 7.375348 8.110328 7.654719 35 H 2.558205 3.261710 6.808216 7.669564 7.412494 36 H 2.564803 3.207336 6.062383 6.678229 6.164564 37 H 3.049808 3.975930 6.544437 7.624816 7.808641 38 H 3.339608 3.633540 6.356415 7.620332 8.045220 39 H 3.685262 4.716795 7.822161 9.005423 9.238301 11 12 13 14 15 11 C 0.000000 12 C 1.389145 0.000000 13 C 5.905648 5.357721 0.000000 14 C 7.238971 6.731173 1.386916 0.000000 15 C 8.259588 7.583170 2.400379 1.389312 0.000000 16 C 8.163372 7.294678 2.782726 2.415797 1.393641 17 C 7.015357 6.057777 2.420876 2.791185 2.405815 18 C 5.591247 4.518996 7.510007 8.612189 8.978725 19 O 6.711286 5.383928 5.944535 6.790752 6.723967 20 C 4.350586 3.586502 3.770418 4.788615 5.514495 21 N 4.460433 3.418141 4.405768 5.474327 6.004770 22 C 7.295298 5.991770 5.290364 5.940894 5.653128 23 H 3.610458 2.862781 2.608156 3.992998 4.791719 24 H 3.871145 3.409589 5.421996 6.676825 7.295416 25 H 3.396239 3.879751 6.351661 7.559675 8.500301 26 H 2.145485 3.390091 6.821117 8.052465 9.194077 27 H 1.083056 2.140207 6.466390 7.746429 8.822347 28 H 2.153828 1.081402 5.546743 6.877551 7.659014 29 H 5.156566 4.818778 1.084481 2.148713 3.386385 30 H 7.608037 7.271935 2.145106 1.083241 2.149635 31 H 9.279312 8.640701 3.382588 2.145443 1.084188 32 H 9.123809 8.184811 3.866147 3.395919 2.151305 33 H 7.202763 6.106701 3.396144 3.874149 3.395622 34 H 6.334737 5.348700 7.922437 8.924861 9.265144 35 H 6.221271 5.113000 8.280451 9.394020 9.674567 36 H 4.862267 3.962191 7.632344 8.810122 9.329546 37 H 6.972299 5.763666 4.371993 4.961189 4.745362 38 H 7.337528 6.010937 5.227204 5.904918 5.535989 39 H 8.355604 7.057527 6.060552 6.528914 6.065632 16 17 18 19 20 16 C 0.000000 17 C 1.383502 0.000000 18 C 8.328123 7.189236 0.000000 19 O 5.794523 4.780524 3.175975 0.000000 20 C 5.406348 4.538531 4.258188 3.988744 0.000000 21 N 5.625459 4.600962 3.223207 2.956533 1.170810 22 C 4.620849 3.752767 4.520492 1.393167 4.222664 23 H 4.575002 3.441706 5.767011 4.965412 2.940972 24 H 6.843469 5.629823 7.028073 6.694895 5.867372 25 H 8.409913 7.347676 8.281409 8.563667 6.714641 26 H 9.276964 8.237150 7.718673 8.722318 6.149892 27 H 8.808484 7.714464 5.615771 7.103925 4.469317 28 H 7.320263 6.094711 3.513578 4.681817 3.037363 29 H 3.866910 3.400921 7.428034 6.319488 3.515206 30 H 3.397924 3.874397 9.330484 7.700593 5.292500 31 H 2.148525 3.385522 9.933314 7.602102 6.434021 32 H 1.083448 2.140579 8.866594 6.090978 6.265298 33 H 2.153595 1.083122 6.847676 4.230339 4.869473 34 H 8.671173 7.642394 1.094860 3.487041 4.477445 35 H 8.906888 7.729390 1.094748 3.447974 5.244502 36 H 8.784718 7.610117 1.095735 4.075346 4.274300 37 H 3.867594 3.082287 4.836052 2.079961 3.506624 38 H 4.351111 3.378200 5.083541 2.066931 4.759990 39 H 5.008129 4.383694 5.128820 2.045846 5.065473 21 22 23 24 25 21 N 0.000000 22 C 3.450846 0.000000 23 H 3.175716 4.863770 0.000000 24 H 5.704639 6.809266 3.285343 0.000000 25 H 6.859157 8.783274 4.405714 2.475928 0.000000 26 H 6.449139 9.172875 4.848063 4.285548 2.475638 27 H 4.661697 7.778920 4.364166 4.954195 4.291415 28 H 2.676426 5.447994 3.224333 4.299231 4.961122 29 H 4.313260 5.876653 2.333721 5.181044 5.726102 30 H 6.128305 6.905302 4.664525 7.338630 7.916551 31 H 6.962765 6.467159 5.855120 8.322639 9.464601 32 H 6.371959 4.792931 5.536367 7.609160 9.318370 33 H 4.665560 3.158966 3.782996 5.542142 7.531194 34 H 3.547041 4.783158 6.436147 8.001925 9.185670 35 H 4.152908 4.836100 6.445639 7.306893 8.698935 36 H 3.398588 5.355849 5.691283 6.778984 7.744881 37 H 2.991033 1.101063 4.296626 6.687432 8.488049 38 H 4.013332 1.100261 4.721034 6.268384 8.415302 39 H 4.338010 1.096425 5.904970 7.869568 9.872917 26 27 28 29 30 26 H 0.000000 27 H 2.474350 0.000000 28 H 4.288449 2.475317 0.000000 29 H 5.942327 5.650052 5.087084 0.000000 30 H 8.243206 8.026980 7.446705 2.476400 0.000000 31 H 10.150884 9.810329 8.704091 4.282312 2.474255 32 H 10.281232 9.784820 8.166843 4.950283 4.290698 33 H 8.538079 7.949164 6.093982 4.285858 4.957351 34 H 8.466378 6.228274 4.291326 7.854676 9.593840 35 H 8.298090 6.319369 4.204589 8.256976 10.172229 36 H 6.950601 4.769225 2.953170 7.397124 9.457183 37 H 8.784112 7.421750 5.261181 4.971866 5.885228 38 H 9.095782 7.954873 5.632779 5.882690 6.938597 39 H 10.252933 8.797479 6.464159 6.722871 7.473460 31 32 33 34 35 31 H 0.000000 32 H 2.473722 0.000000 33 H 4.290405 2.483960 0.000000 34 H 10.159061 9.177337 7.354493 0.000000 35 H 10.636792 9.367650 7.253081 1.761795 0.000000 36 H 10.312408 9.420960 7.359449 1.762746 1.762869 37 H 5.565631 4.187025 2.787135 5.041107 5.360195 38 H 6.379542 4.459232 2.540773 5.524892 5.275817 39 H 6.749224 4.974020 3.779591 5.218580 5.364713 36 37 38 39 36 H 0.000000 37 H 5.546011 0.000000 38 H 5.855089 1.773925 0.000000 39 H 6.063982 1.774247 1.773788 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2844963 0.2153270 0.1502676 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2048.8467915839 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2048.8152679344 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46789476 A.U. after 5 cycles Convg = 0.7379D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.15020490D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036582 -0.000008901 -0.000020578 2 16 0.000172492 -0.000004638 -0.000083560 3 7 0.000063040 -0.000016646 -0.000094720 4 6 0.000048599 0.000041218 -0.000037804 5 6 0.000049061 0.000069550 -0.000040082 6 13 -0.000153479 -0.000091839 -0.000007819 7 8 0.000042696 -0.000007353 0.000006796 8 6 0.000039243 -0.000007804 -0.000022695 9 6 0.000004344 -0.000014150 -0.000007361 10 6 -0.000035652 -0.000022833 0.000012789 11 6 -0.000036152 -0.000023893 0.000013995 12 6 0.000003631 -0.000016543 -0.000004025 13 6 0.000053043 0.000203365 0.000071004 14 6 0.000055792 0.000258561 0.000093595 15 6 0.000056554 0.000172887 0.000000737 16 6 0.000052182 0.000036069 -0.000116334 17 6 0.000049558 -0.000013594 -0.000132173 18 6 -0.000125206 0.000115950 -0.000048236 19 8 -0.000258185 -0.000226142 0.000036399 20 6 0.000119536 -0.000121275 0.000049714 21 7 0.000064181 -0.000112523 0.000033801 22 6 -0.000225517 -0.000242896 0.000239933 23 1 0.000003802 0.000006766 0.000001196 24 1 0.000005360 -0.000000281 -0.000003125 25 1 0.000000507 -0.000001147 -0.000000807 26 1 -0.000005536 -0.000002427 0.000002248 27 1 -0.000005474 -0.000002428 0.000002610 28 1 0.000000328 -0.000001488 -0.000000124 29 1 0.000004499 0.000022808 0.000011814 30 1 0.000004890 0.000031009 0.000015290 31 1 0.000004822 0.000017897 0.000001565 32 1 0.000004462 -0.000002437 -0.000015683 33 1 0.000007716 -0.000004890 -0.000019097 34 1 -0.000014335 0.000008860 -0.000004253 35 1 -0.000015676 0.000013026 -0.000005433 36 1 -0.000003978 0.000014843 -0.000004674 37 1 -0.000006405 -0.000025662 0.000028745 38 1 -0.000032934 -0.000025116 0.000016939 39 1 -0.000028392 -0.000015904 0.000029411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258561 RMS 0.000076379 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000050 Magnitude of corrector gradient = 0.0008273504 Magnitude of analytic gradient = 0.0008261678 Magnitude of difference = 0.0000145767 Angle between gradients (degrees)= 1.0069 Pt105 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.884419 -1.397279 -0.625725 2 16 0 1.213476 -0.024468 -1.571103 3 7 0 -0.456447 -0.015107 -1.285206 4 6 0 -0.972411 -0.755800 -0.377464 5 6 0 -2.401975 -0.749501 -0.098185 6 13 0 1.194040 2.486541 0.440548 7 8 0 1.750722 1.222273 -0.868593 8 6 0 1.820592 -2.650519 -1.228000 9 6 0 2.327869 -3.749100 -0.549632 10 6 0 2.899553 -3.582311 0.707735 11 6 0 2.965379 -2.322496 1.290484 12 6 0 2.456176 -1.214508 0.625051 13 6 0 -2.881266 -1.576227 0.919680 14 6 0 -4.238312 -1.613031 1.203595 15 6 0 -5.115241 -0.818762 0.475364 16 6 0 -4.639836 0.018296 -0.532385 17 6 0 -3.287540 0.055120 -0.822242 18 6 0 2.858986 3.263709 1.077623 19 8 0 -0.006344 3.488116 -0.273870 20 6 0 -0.126551 0.530355 2.399546 21 7 0 0.378583 1.291751 1.667486 22 6 0 -1.344171 3.256665 -0.586215 23 1 0 -0.370173 -1.438384 0.228349 24 1 0 1.380486 -2.767790 -2.213171 25 1 0 2.284539 -4.730915 -1.005257 26 1 0 3.301340 -4.440739 1.233202 27 1 0 3.412459 -2.196306 2.268853 28 1 0 2.497857 -0.231266 1.073303 29 1 0 -2.184924 -2.173024 1.498507 30 1 0 -4.609797 -2.253079 1.994636 31 1 0 -6.176423 -0.845639 0.695897 32 1 0 -5.328793 0.641310 -1.090104 33 1 0 -2.898482 0.700549 -1.600197 34 1 0 2.684661 3.977678 1.889151 35 1 0 3.382229 3.802137 0.280888 36 1 0 3.547611 2.501827 1.459679 37 1 0 -1.839343 2.598641 0.144642 38 1 0 -1.450887 2.787837 -1.575859 39 1 0 -1.893327 4.205454 -0.605835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796807 0.000000 3 N 2.797315 1.694246 0.000000 4 C 2.938470 2.595713 1.280173 0.000000 5 C 4.367045 3.970724 2.394459 1.456602 0.000000 6 Al 4.086272 3.217497 3.458407 3.984398 4.867599 7 O 2.634182 1.528567 2.564424 3.401387 4.661149 8 C 1.391912 2.717067 3.483329 3.480552 4.766595 9 C 2.394472 4.019721 4.715526 4.458849 5.618969 10 C 2.753720 4.549088 5.287674 4.915173 6.064694 11 C 2.386704 4.066789 4.864886 4.554424 5.762916 12 C 1.387354 2.789909 3.683887 3.601480 4.933653 13 C 5.013187 5.037745 3.630202 2.449369 1.396154 14 C 6.393808 6.320164 4.801041 3.728364 2.410902 15 C 7.109312 6.698627 5.044783 4.230168 2.774089 16 C 6.676710 5.944916 4.250717 3.751430 2.405424 17 C 5.375615 4.563581 2.869556 2.493038 1.398535 18 C 5.057271 4.531618 5.227398 5.740500 6.720572 19 O 5.250321 3.938150 3.673958 4.353717 4.871069 20 C 4.112424 4.227240 3.739487 3.175131 3.613066 21 N 3.841515 3.594153 3.335198 3.193661 3.875023 22 C 5.664323 4.275208 3.461377 4.035054 4.172108 23 H 2.411289 2.783007 2.079425 1.093444 2.170116 24 H 2.156904 2.822403 3.436962 3.599173 4.780551 25 H 3.378944 4.859835 5.461705 5.177198 6.215935 26 H 3.837437 5.632651 6.328473 5.868387 6.922834 27 H 3.369263 4.929266 5.688357 5.320257 6.442341 28 H 2.150020 2.947080 3.786450 3.797713 5.064514 29 H 4.655501 5.058450 3.923429 2.645369 2.150105 30 H 7.055035 7.182737 5.745972 4.593394 3.393394 31 H 8.187072 7.773302 6.110047 5.314312 3.858272 32 H 7.510121 6.593626 4.920234 4.630101 3.388882 33 H 5.312873 4.175488 2.564160 2.706618 2.145974 34 H 5.987917 5.491349 5.990445 6.396682 7.222852 35 H 5.486284 4.772449 5.635551 6.338068 7.370082 36 H 4.724208 4.584320 5.468257 5.866671 6.956698 37 H 5.516089 4.375407 3.284592 3.503775 3.403759 38 H 5.435275 3.874005 2.988291 3.771267 3.949791 39 H 6.757394 5.336311 4.509911 5.051166 5.006796 6 7 8 9 10 6 Al 0.000000 7 O 1.903187 0.000000 8 C 5.437463 3.890061 0.000000 9 C 6.414767 5.014916 1.387224 0.000000 10 C 6.309606 5.185426 2.404051 1.391264 0.000000 11 C 5.194889 4.324626 2.785838 2.414051 1.389626 12 C 3.914690 2.943899 2.428969 2.796515 2.410375 13 C 5.774407 5.699547 5.279593 5.832267 6.122676 14 C 6.848297 6.942725 6.610549 7.123996 7.421122 15 C 7.122729 7.287901 7.373098 8.064576 8.481045 16 C 6.408817 6.511668 7.024499 7.921015 8.446576 17 C 5.252714 5.171893 5.794664 6.788167 7.338382 18 C 1.944711 3.030424 6.432127 7.218693 6.856125 19 O 1.718856 2.928314 6.475408 7.609329 7.707057 20 C 3.067295 3.831924 5.202731 5.747657 5.378991 21 N 1.896805 2.884318 5.099482 5.841704 5.570717 22 C 2.844266 3.714412 6.732194 7.909865 8.151999 23 H 4.230464 3.574992 2.896494 3.636495 3.939206 24 H 5.889396 4.226768 1.085361 2.151247 3.391563 25 H 7.441183 5.978635 2.143107 1.083251 2.152179 26 H 7.283971 6.236318 3.384526 2.145812 1.083719 27 H 5.494829 4.928653 3.868892 3.395786 2.149691 28 H 3.080065 2.538099 3.406973 3.877882 3.394775 29 H 5.852198 5.711437 4.868881 5.200402 5.335102 30 H 7.652693 7.793096 7.203696 7.539402 7.733906 31 H 8.092734 8.340474 8.420880 9.072177 9.479602 32 H 6.949469 7.106766 7.872031 8.842640 9.422148 33 H 4.909495 4.735244 5.799815 6.943904 7.568795 34 H 2.558103 4.008697 7.375380 8.110367 7.654760 35 H 2.558213 3.261721 6.808246 7.669590 7.412506 36 H 2.564792 3.207323 6.062415 6.678262 6.164586 37 H 3.049842 3.976129 6.544689 7.625056 7.808865 38 H 3.339508 3.633389 6.356044 7.619952 8.044869 39 H 3.685297 4.716726 7.822062 9.005364 9.238314 11 12 13 14 15 11 C 0.000000 12 C 1.389146 0.000000 13 C 5.905732 5.357792 0.000000 14 C 7.239064 6.731248 1.386916 0.000000 15 C 8.259665 7.583230 2.400378 1.389312 0.000000 16 C 8.163421 7.294713 2.782726 2.415796 1.393641 17 C 7.015388 6.057795 2.420877 2.791184 2.405815 18 C 5.591272 4.519016 7.510021 8.612206 8.978730 19 O 6.711301 5.383934 5.944520 6.790740 6.723942 20 C 4.350725 3.586622 3.770431 4.788630 5.514492 21 N 4.460541 3.418245 4.405806 5.474365 6.004792 22 C 7.295291 5.991761 5.290296 5.940825 5.653055 23 H 3.610498 2.862821 2.608165 3.993007 4.791724 24 H 3.871145 3.409589 5.421910 6.676724 7.295300 25 H 3.396240 3.879752 6.351612 7.559617 8.500231 26 H 2.145485 3.390091 6.821168 8.052525 9.194122 27 H 1.083057 2.140207 6.466509 7.746566 8.822466 28 H 2.153831 1.081402 5.546845 6.877661 7.659109 29 H 5.156669 4.818867 1.084481 2.148713 3.386386 30 H 7.608149 7.272026 2.145105 1.083240 2.149633 31 H 9.279396 8.640767 3.382587 2.145442 1.084188 32 H 9.123850 8.184837 3.866147 3.395917 2.151304 33 H 7.202757 6.106680 3.396143 3.874150 3.395627 34 H 6.334777 5.348734 7.922454 8.924884 9.265156 35 H 6.221268 5.112998 8.280472 9.394044 9.674581 36 H 4.862274 3.962194 7.632338 8.810120 9.329534 37 H 6.972510 5.763886 4.372163 4.961311 4.745475 38 H 7.337222 6.010650 5.226735 5.904467 5.535573 39 H 8.355668 7.057567 6.060615 6.528993 6.065680 16 17 18 19 20 16 C 0.000000 17 C 1.383502 0.000000 18 C 8.328094 7.189180 0.000000 19 O 5.794457 4.780421 3.176004 0.000000 20 C 5.406307 4.538460 4.258185 3.988729 0.000000 21 N 5.625446 4.600919 3.223190 2.956527 1.170810 22 C 4.620750 3.752636 4.520502 1.393166 4.222575 23 H 4.575003 3.441703 5.767011 4.965380 2.940983 24 H 6.843361 5.629740 7.028106 6.694816 5.867374 25 H 8.409850 7.347631 8.281448 8.563617 6.714685 26 H 9.276991 8.237168 7.718705 8.722316 6.150006 27 H 8.808567 7.714517 5.615792 7.103964 4.469491 28 H 7.320326 6.094746 3.513586 4.681849 3.037517 29 H 3.866910 3.400921 7.428070 6.319497 3.515256 30 H 3.397923 3.874396 9.330518 7.700599 5.292537 31 H 2.148525 3.385522 9.933331 7.602089 6.434029 32 H 1.083448 2.140580 8.866551 6.090896 6.265245 33 H 2.153603 1.083124 6.847550 4.230147 4.869344 34 H 8.671147 7.642336 1.094860 3.487096 4.477438 35 H 8.906872 7.729349 1.094748 3.448012 5.244502 36 H 8.784675 7.610048 1.095736 4.075359 4.274286 37 H 3.867726 3.082473 4.836017 2.079953 3.506573 38 H 4.350700 3.377717 5.083545 2.066948 4.759615 39 H 5.008092 4.383598 5.128878 2.045845 5.065586 21 22 23 24 25 21 N 0.000000 22 C 3.450788 0.000000 23 H 3.175750 4.863709 0.000000 24 H 5.704663 6.809171 3.285292 0.000000 25 H 6.859207 8.783198 4.405683 2.475929 0.000000 26 H 6.449229 9.172845 4.848080 4.285548 2.475638 27 H 4.661822 7.778936 4.364220 4.954195 4.291415 28 H 2.676557 5.448014 3.224388 4.299230 4.961124 29 H 4.313326 5.876602 2.333735 5.180970 5.726058 30 H 6.128359 6.905243 4.664537 7.338532 7.916495 31 H 6.962796 6.467098 5.855125 8.322512 9.464522 32 H 6.371932 4.792827 5.536367 7.609052 9.318306 33 H 4.665450 3.158761 3.782983 5.542083 7.531166 34 H 3.547018 4.783178 6.436148 8.001953 9.185711 35 H 4.152900 4.836142 6.445645 7.306931 8.698969 36 H 3.398559 5.355838 5.691262 6.779020 7.744921 37 H 2.991022 1.101065 4.296863 6.687688 8.488289 38 H 4.013044 1.100265 4.720598 6.268001 8.414904 39 H 4.338113 1.096429 5.904978 7.869404 9.872831 26 27 28 29 30 26 H 0.000000 27 H 2.474349 0.000000 28 H 4.288451 2.475321 0.000000 29 H 5.942391 5.650192 5.087205 0.000000 30 H 8.243283 8.027142 7.446833 2.476401 0.000000 31 H 10.150932 9.810461 8.704196 4.282312 2.474253 32 H 10.281253 9.784894 8.166895 4.950283 4.290695 33 H 8.538079 7.949170 6.093961 4.285855 4.957352 34 H 8.466423 6.228317 4.291354 7.854718 9.593882 35 H 8.298099 6.319354 4.204566 8.257017 10.172268 36 H 6.950623 4.769222 2.953145 7.397140 9.457199 37 H 8.784330 7.421941 5.261377 4.972038 5.885327 38 H 9.095427 7.954598 5.632550 5.882234 6.938153 39 H 10.252964 8.797598 6.464247 6.722965 7.473573 31 32 33 34 35 31 H 0.000000 32 H 2.473721 0.000000 33 H 4.290413 2.483972 0.000000 34 H 10.159087 9.177296 7.354360 0.000000 35 H 10.636817 9.367622 7.252976 1.761796 0.000000 36 H 10.312406 9.420906 7.359318 1.762744 1.762868 37 H 5.565717 4.187123 2.787291 5.040999 5.360203 38 H 6.379162 4.458889 2.540254 5.524923 5.275919 39 H 6.749292 4.973938 3.779345 5.218699 5.364740 36 37 38 39 36 H 0.000000 37 H 5.545987 0.000000 38 H 5.855021 1.773927 0.000000 39 H 6.064034 1.774254 1.773792 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2844977 0.2153272 0.1502675 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2048.8489192997 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2048.8173954073 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46789476 A.U. after 5 cycles Convg = 0.3067D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.15025839D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036742 -0.000008754 -0.000020624 2 16 0.000173156 -0.000005163 -0.000083945 3 7 0.000063431 -0.000016943 -0.000095018 4 6 0.000049230 0.000042287 -0.000037256 5 6 0.000049172 0.000070142 -0.000040011 6 13 -0.000153046 -0.000092629 -0.000008612 7 8 0.000043437 -0.000007755 0.000006825 8 6 0.000039419 -0.000007682 -0.000022778 9 6 0.000004535 -0.000014228 -0.000007236 10 6 -0.000035651 -0.000022898 0.000012974 11 6 -0.000036263 -0.000024016 0.000014326 12 6 0.000003474 -0.000016680 -0.000003952 13 6 0.000052620 0.000202509 0.000071077 14 6 0.000055741 0.000257310 0.000093462 15 6 0.000056308 0.000173086 0.000000928 16 6 0.000052394 0.000037520 -0.000115919 17 6 0.000049734 -0.000012767 -0.000133391 18 6 -0.000124839 0.000116023 -0.000048416 19 8 -0.000258157 -0.000225389 0.000035742 20 6 0.000119726 -0.000121638 0.000050131 21 7 0.000064032 -0.000113277 0.000033708 22 6 -0.000229053 -0.000241660 0.000240514 23 1 0.000003794 0.000006971 0.000000980 24 1 0.000005444 -0.000000239 -0.000003061 25 1 0.000000530 -0.000001158 -0.000000779 26 1 -0.000005576 -0.000002480 0.000002315 27 1 -0.000005564 -0.000002460 0.000002625 28 1 0.000000317 -0.000001455 -0.000000197 29 1 0.000004493 0.000022815 0.000011960 30 1 0.000004796 0.000030727 0.000015517 31 1 0.000004838 0.000018044 0.000001625 32 1 0.000004482 -0.000002198 -0.000015846 33 1 0.000006222 -0.000006802 -0.000018837 34 1 -0.000014481 0.000008996 -0.000004277 35 1 -0.000015744 0.000013205 -0.000005484 36 1 -0.000004039 0.000014988 -0.000004732 37 1 -0.000006495 -0.000025138 0.000027486 38 1 -0.000032012 -0.000022532 0.000018563 39 1 -0.000027149 -0.000018684 0.000029612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258157 RMS 0.000076440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000019 Magnitude of corrector gradient = 0.0008269796 Magnitude of analytic gradient = 0.0008268284 Magnitude of difference = 0.0000088652 Angle between gradients (degrees)= 0.6142 Pt105 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17239 NET REACTION COORDINATE UP TO THIS POINT = 11.02818 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.885571 -1.397553 -0.626358 2 16 0 1.215509 -0.024533 -1.572097 3 7 0 -0.454748 -0.015555 -1.287766 4 6 0 -0.970880 -0.754487 -0.378634 5 6 0 -2.400439 -0.747312 -0.099437 6 13 0 1.191908 2.485250 0.440412 7 8 0 1.751738 1.222098 -0.868453 8 6 0 1.821855 -2.650760 -1.228712 9 6 0 2.328036 -3.749537 -0.549846 10 6 0 2.898424 -3.583020 0.708155 11 6 0 2.964208 -2.323240 1.290958 12 6 0 2.456256 -1.215026 0.624942 13 6 0 -2.879610 -1.569898 0.921870 14 6 0 -4.236556 -1.604990 1.206501 15 6 0 -5.113470 -0.813344 0.475381 16 6 0 -4.638188 0.019461 -0.535984 17 6 0 -3.285974 0.054755 -0.826394 18 6 0 2.855080 3.267325 1.076093 19 8 0 -0.012391 3.482833 -0.273039 20 6 0 -0.122774 0.526550 2.401087 21 7 0 0.380296 1.288696 1.668376 22 6 0 -1.351445 3.249154 -0.578648 23 1 0 -0.368749 -1.435805 0.228699 24 1 0 1.382606 -2.767881 -2.214284 25 1 0 2.284790 -4.731327 -1.005533 26 1 0 3.299225 -4.441640 1.234066 27 1 0 3.410285 -2.197222 2.269808 28 1 0 2.497931 -0.231824 1.073245 29 1 0 -2.183229 -2.164519 1.502893 30 1 0 -4.607970 -2.241601 2.000370 31 1 0 -6.174570 -0.838888 0.696483 32 1 0 -5.327137 0.640495 -1.095936 33 1 0 -2.896850 0.697201 -1.606824 34 1 0 2.679274 3.981003 1.887559 35 1 0 3.376308 3.807007 0.278880 36 1 0 3.546062 2.507427 1.457864 37 1 0 -1.841644 2.589721 0.154320 38 1 0 -1.462290 2.780665 -1.568018 39 1 0 -1.902484 4.196940 -0.594862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796827 0.000000 3 N 2.797226 1.694309 0.000000 4 C 2.938403 2.595667 1.280209 0.000000 5 C 4.366960 3.970670 2.394433 1.456585 0.000000 6 Al 4.085991 3.217104 3.457181 3.980501 4.862700 7 O 2.634215 1.528641 2.564407 3.399920 4.659456 8 C 1.391912 2.717101 3.482918 3.481071 4.767195 9 C 2.394464 4.019747 4.714980 4.458978 5.619137 10 C 2.753736 4.549130 5.287180 4.914593 6.063942 11 C 2.386724 4.066827 4.864615 4.553398 5.761613 12 C 1.387352 2.789929 3.683900 3.600628 4.932643 13 C 5.013348 5.037660 3.630210 2.449378 1.396180 14 C 6.393969 6.320085 4.801015 3.728357 2.410894 15 C 7.109268 6.698534 5.044685 4.230113 2.774042 16 C 6.676491 5.944850 4.250597 3.751387 2.405418 17 C 5.375322 4.563519 2.869433 2.492994 1.398553 18 C 5.059581 4.531823 5.226862 5.738394 6.717116 19 O 5.248358 3.936611 3.669341 4.345656 4.860765 20 C 4.111088 4.228579 3.743223 3.176033 3.614291 21 N 3.840258 3.594831 3.337235 3.192259 3.873367 22 C 5.663253 4.277058 3.459081 4.026659 4.159540 23 H 2.411336 2.782881 2.079464 1.093439 2.170129 24 H 2.156916 2.822461 3.436510 3.600315 4.781915 25 H 3.378935 4.859863 5.461065 5.177610 6.216491 26 H 3.837455 5.632695 6.327888 5.867682 6.921882 27 H 3.369272 4.929284 5.688100 5.318866 6.440503 28 H 2.150014 2.947101 3.786747 3.796548 5.063095 29 H 4.655865 5.058313 3.923452 2.645397 2.150144 30 H 7.055366 7.182675 5.745987 4.593428 3.393417 31 H 8.187056 7.773217 6.109950 5.314262 3.858230 32 H 7.509813 6.593574 4.920099 4.630061 3.388890 33 H 5.312330 4.175357 2.563919 2.706512 2.145986 34 H 5.989874 5.491460 5.989762 6.394068 7.218628 35 H 5.489006 4.772406 5.634123 6.335423 7.365850 36 H 4.727587 4.585080 5.469040 5.866479 6.955529 37 H 5.513614 4.377331 3.284898 3.496570 3.392998 38 H 5.436212 3.878113 2.985385 3.762103 3.934904 39 H 6.756383 5.338324 4.507901 5.042943 4.993899 6 7 8 9 10 6 Al 0.000000 7 O 1.903179 0.000000 8 C 5.437041 3.890210 0.000000 9 C 6.414356 5.015056 1.387223 0.000000 10 C 6.309342 5.185532 2.404072 1.391271 0.000000 11 C 5.194810 4.324646 2.785853 2.414041 1.389616 12 C 3.914674 2.943832 2.428956 2.796482 2.410360 13 C 5.766566 5.696479 5.281765 5.834068 6.122418 14 C 6.839970 6.939562 6.612734 7.125848 7.420842 15 C 7.116160 7.285601 7.374196 8.065254 8.480314 16 C 6.404958 6.510609 7.024395 7.920468 8.445489 17 C 5.250098 5.171363 5.794100 6.787210 7.337236 18 C 1.944703 3.030111 6.434548 7.222035 6.860356 19 O 1.718872 2.928753 6.472923 7.606668 7.704666 20 C 3.067432 3.832424 5.201185 5.744510 5.374219 21 N 1.896932 2.884578 5.098090 5.839348 5.567460 22 C 2.844412 3.717888 6.730632 7.907028 8.148366 23 H 4.225535 3.572765 2.898087 3.637600 3.938887 24 H 5.888902 4.226991 1.085362 2.151242 3.391579 25 H 7.440708 5.978813 2.143099 1.083251 2.152180 26 H 7.283713 6.236443 3.384545 2.145823 1.083721 27 H 5.494855 4.928611 3.868908 3.395790 2.149698 28 H 3.080367 2.537890 3.406955 3.877834 3.394732 29 H 5.843011 5.707576 4.872248 5.203608 5.335443 30 H 7.642982 7.789303 7.206735 7.542257 7.734027 31 H 8.085818 8.338048 8.422118 9.073011 9.478904 32 H 6.947045 7.106369 7.871345 8.841508 9.420864 33 H 4.909810 4.736040 5.798102 6.941910 7.567339 34 H 2.558078 4.008426 7.377438 8.113295 7.658555 35 H 2.558268 3.261496 6.811161 7.673787 7.417894 36 H 2.564711 3.206778 6.066093 6.683119 6.170499 37 H 3.048803 3.978549 6.541915 7.620254 7.802418 38 H 3.341531 3.639848 6.356187 7.618843 8.043213 39 H 3.684690 4.719945 7.820708 9.002545 9.234412 11 12 13 14 15 11 C 0.000000 12 C 1.389148 0.000000 13 C 5.903723 5.355890 0.000000 14 C 7.236989 6.729340 1.386921 0.000000 15 C 8.257955 7.581850 2.400387 1.389322 0.000000 16 C 8.162254 7.294028 2.782804 2.415865 1.393670 17 C 7.014471 6.057385 2.420962 2.791241 2.405817 18 C 5.595757 4.522617 7.503943 8.605101 8.972764 19 O 6.709450 5.382422 5.931175 6.776323 6.711056 20 C 4.345475 3.583180 3.766075 4.784736 5.514590 21 N 4.457031 3.415697 4.399524 5.468279 6.001939 22 C 7.291904 5.989668 5.273528 5.922275 5.636284 23 H 3.608952 2.861189 2.608235 3.993076 4.791731 24 H 3.871161 3.409587 5.425597 6.680499 7.297500 25 H 3.396227 3.879718 6.354568 7.562740 8.501643 26 H 2.145481 3.390083 6.820730 8.052039 9.193126 27 H 1.083057 2.140202 6.463223 7.743097 8.819834 28 H 2.153796 1.081388 5.543581 6.874348 7.656959 29 H 5.154243 4.816343 1.084485 2.148737 3.386408 30 H 7.605774 7.269727 2.145129 1.083259 2.149660 31 H 9.277605 8.639314 3.382594 2.145444 1.084192 32 H 9.122904 8.184472 3.866234 3.395995 2.151357 33 H 7.202235 6.106810 3.396222 3.874235 3.395692 34 H 6.338817 5.351883 7.914937 8.916045 9.257800 35 H 6.226882 5.117330 8.274119 9.386474 9.667604 36 H 4.868446 3.967127 7.628966 8.805925 9.326322 37 H 6.966014 5.759300 4.355334 4.943511 4.731678 38 H 7.336039 6.010792 5.209197 5.884597 5.515750 39 H 8.351872 7.055205 6.042489 6.508087 6.046387 16 17 18 19 20 16 C 0.000000 17 C 1.383499 0.000000 18 C 8.324451 7.186974 0.000000 19 O 5.784642 4.772238 3.176318 0.000000 20 C 5.410406 4.543683 4.258529 3.987824 0.000000 21 N 5.626308 4.603044 3.223403 2.955932 1.170816 22 C 4.608191 3.742721 4.520326 1.393222 4.219126 23 H 4.575003 3.441685 5.764597 4.956988 2.937790 24 H 6.843678 5.629312 7.029827 6.692225 5.866949 25 H 8.409405 7.346570 8.284734 8.560725 6.711683 26 H 9.275615 8.235770 7.723364 8.719830 6.144504 27 H 8.807047 7.713479 5.620896 7.102380 4.463035 28 H 7.319628 6.094613 3.517329 4.681119 3.034203 29 H 3.866990 3.401000 7.421027 6.305479 3.506292 30 H 3.398000 3.874470 9.321999 7.684847 5.285850 31 H 2.148535 3.385519 9.926714 7.588787 6.433842 32 H 1.083457 2.140582 8.863781 6.082973 6.271167 33 H 2.153669 1.083155 6.847501 4.225970 4.877290 34 H 8.666754 7.639708 1.094861 3.487323 4.477547 35 H 8.901778 7.725737 1.094753 3.448621 5.244877 36 H 8.783357 7.609872 1.095742 4.075541 4.274798 37 H 3.860495 3.077977 4.834049 2.080012 3.501307 38 H 4.333090 3.362501 5.086044 2.066934 4.757008 39 H 4.993884 4.373253 5.127445 2.045964 5.061110 21 22 23 24 25 21 N 0.000000 22 C 3.448397 0.000000 23 H 3.171221 4.854518 0.000000 24 H 5.703989 6.808455 3.287831 0.000000 25 H 6.856935 8.780235 4.407387 2.475911 0.000000 26 H 6.445581 9.168586 4.847663 4.285559 2.475641 27 H 4.657701 7.775010 4.361992 4.954212 4.291420 28 H 2.674049 5.446435 3.221906 4.299231 4.961076 29 H 4.303921 5.859398 2.333867 5.186196 5.730960 30 H 6.120131 6.885105 4.664667 7.343519 7.921131 31 H 6.959702 6.449851 5.855142 8.324931 9.466188 32 H 6.374666 4.783180 5.536361 7.608441 9.316978 33 H 4.670811 3.155612 3.782876 5.539814 7.528603 34 H 3.547091 4.781681 6.433045 8.003368 9.188595 35 H 4.153153 4.837169 6.443217 7.308890 8.703118 36 H 3.398779 5.355662 5.690841 6.781895 7.749754 37 H 2.986980 1.101085 4.287169 6.686552 8.483541 38 H 4.011900 1.100283 4.711968 6.268768 8.413502 39 H 4.334884 1.096451 5.895627 7.869122 9.869948 26 27 28 29 30 26 H 0.000000 27 H 2.474370 0.000000 28 H 4.288413 2.475266 0.000000 29 H 5.942630 5.645940 5.082634 0.000000 30 H 8.243246 8.022903 7.442619 2.476447 0.000000 31 H 10.149956 9.807643 8.701881 4.282335 2.474260 32 H 10.279646 9.783834 8.166882 4.950370 4.290779 33 H 8.536374 7.948956 6.095040 4.285911 4.957452 34 H 8.470673 6.233053 4.294636 7.845976 9.583185 35 H 8.304125 6.325797 4.208885 8.250199 10.163556 36 H 6.957050 4.776129 2.958041 7.392827 9.451762 37 H 8.776926 7.414370 5.257133 4.953598 5.865333 38 H 9.093150 7.953002 5.633356 5.865585 6.917503 39 H 10.248308 8.793018 6.462212 6.704294 7.450483 31 32 33 34 35 31 H 0.000000 32 H 2.473758 0.000000 33 H 4.290482 2.484053 0.000000 34 H 10.150889 9.174031 7.354401 0.000000 35 H 10.629110 9.363058 7.251157 1.761811 0.000000 36 H 10.308647 9.420244 7.360730 1.762777 1.762875 37 H 5.551896 4.184648 2.792260 5.037706 5.359507 38 H 6.358829 4.442998 2.529879 5.525792 5.279814 39 H 6.728881 4.962623 3.776374 5.215511 5.364804 36 37 38 39 36 H 0.000000 37 H 5.543769 0.000000 38 H 5.857833 1.773927 0.000000 39 H 6.062573 1.774296 1.773877 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2847831 0.2153425 0.1504001 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2049.2054317381 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2049.1738763494 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46793597 A.U. after 9 cycles Convg = 0.5791D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.15768687D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037221 -0.000010286 -0.000019302 2 16 0.000170705 -0.000002157 -0.000076199 3 7 0.000062578 -0.000021466 -0.000087242 4 6 0.000050845 0.000043566 -0.000033714 5 6 0.000042523 0.000065089 -0.000030474 6 13 -0.000156608 -0.000085764 -0.000009864 7 8 0.000043151 -0.000009235 0.000011513 8 6 0.000034104 -0.000010434 -0.000021184 9 6 0.000000247 -0.000015346 -0.000007181 10 6 -0.000033044 -0.000024752 0.000008504 11 6 -0.000028424 -0.000024449 0.000008684 12 6 0.000009581 -0.000018410 -0.000007334 13 6 0.000055991 0.000207821 0.000061528 14 6 0.000048352 0.000257604 0.000086015 15 6 0.000062969 0.000177187 -0.000010174 16 6 0.000049613 0.000031326 -0.000105803 17 6 0.000056587 -0.000010082 -0.000123809 18 6 -0.000125033 0.000114129 -0.000047946 19 8 -0.000279865 -0.000235313 0.000023670 20 6 0.000118924 -0.000106498 0.000044468 21 7 0.000059257 -0.000110275 0.000040095 22 6 -0.000218991 -0.000251552 0.000245322 23 1 0.000003482 0.000008047 -0.000000783 24 1 0.000004746 -0.000000499 -0.000002313 25 1 -0.000000226 -0.000001351 -0.000000634 26 1 -0.000005600 -0.000002001 0.000001251 27 1 -0.000004811 -0.000002494 0.000001265 28 1 0.000001160 -0.000001813 -0.000000895 29 1 0.000001477 0.000025978 0.000006071 30 1 0.000007948 0.000038805 0.000005092 31 1 0.000005934 0.000018880 -0.000000499 32 1 0.000006662 -0.000005913 -0.000010959 33 1 -0.000009450 -0.000032931 -0.000011074 34 1 -0.000014363 0.000007544 -0.000004830 35 1 -0.000017472 0.000010783 -0.000003209 36 1 -0.000007953 0.000019108 -0.000006242 37 1 0.000000640 -0.000015417 0.000014182 38 1 -0.000015856 -0.000001437 0.000034968 39 1 -0.000017000 -0.000025993 0.000029040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279865 RMS 0.000076617 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000017897 Current lowest Hessian eigenvalue = 0.0000076970 Pt106 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.885576 -1.397566 -0.626363 2 16 0 1.215512 -0.024528 -1.572075 3 7 0 -0.454742 -0.015562 -1.287736 4 6 0 -0.970871 -0.754488 -0.378603 5 6 0 -2.400433 -0.747314 -0.099415 6 13 0 1.191896 2.485258 0.440424 7 8 0 1.751746 1.222086 -0.868411 8 6 0 1.821796 -2.650778 -1.228703 9 6 0 2.327986 -3.749559 -0.549854 10 6 0 2.898449 -3.583042 0.708111 11 6 0 2.964294 -2.323258 1.290899 12 6 0 2.456327 -1.215040 0.624902 13 6 0 -2.879621 -1.569867 0.921881 14 6 0 -4.236574 -1.604955 1.206472 15 6 0 -5.113478 -0.813311 0.475362 16 6 0 -4.638183 0.019455 -0.535994 17 6 0 -3.285974 0.054694 -0.826405 18 6 0 2.855043 3.267348 1.076101 19 8 0 -0.012406 3.482789 -0.273035 20 6 0 -0.122809 0.526616 2.401107 21 7 0 0.380291 1.288741 1.668403 22 6 0 -1.351411 3.249153 -0.578685 23 1 0 -0.368737 -1.435801 0.228727 24 1 0 1.382490 -2.767899 -2.214249 25 1 0 2.284689 -4.731354 -1.005525 26 1 0 3.299261 -4.441664 1.234007 27 1 0 3.410428 -2.197240 2.269722 28 1 0 2.498047 -0.231832 1.073190 29 1 0 -2.183259 -2.164494 1.502903 30 1 0 -4.608001 -2.241562 2.000312 31 1 0 -6.174580 -0.838849 0.696445 32 1 0 -5.327118 0.640463 -1.095976 33 1 0 -2.896912 0.696932 -1.607001 34 1 0 2.679222 3.981036 1.887553 35 1 0 3.376282 3.807010 0.278890 36 1 0 3.546013 2.507466 1.457899 37 1 0 -1.841619 2.589547 0.154086 38 1 0 -1.462151 2.780944 -1.568166 39 1 0 -1.902456 4.196937 -0.594705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796828 0.000000 3 N 2.797220 1.694307 0.000000 4 C 2.938405 2.595667 1.280205 0.000000 5 C 4.366964 3.970669 2.394428 1.456587 0.000000 6 Al 4.086019 3.217100 3.457174 3.980492 4.862692 7 O 2.634212 1.528638 2.564409 3.399912 4.659451 8 C 1.391913 2.717108 3.482883 3.481031 4.767147 9 C 2.394462 4.019751 4.714953 4.458950 5.619103 10 C 2.753732 4.549126 5.287174 4.914601 6.063959 11 C 2.386720 4.066819 4.864630 4.553438 5.761672 12 C 1.387349 2.789920 3.683919 3.600669 4.932699 13 C 5.013367 5.037658 3.630194 2.449372 1.396158 14 C 6.393982 6.320072 4.800989 3.728347 2.410871 15 C 7.109283 6.698528 5.044674 4.230118 2.774046 16 C 6.676492 5.944842 4.250591 3.751391 2.405424 17 C 5.375315 4.563516 2.869432 2.492991 1.398541 18 C 5.059612 4.531815 5.226845 5.738375 6.717096 19 O 5.248337 3.936567 3.669297 4.345609 4.860719 20 C 4.111163 4.228598 3.743221 3.176039 3.614288 21 N 3.840323 3.594853 3.337251 3.192281 3.873387 22 C 5.663247 4.277021 3.459066 4.026660 4.159555 23 H 2.411341 2.782881 2.079456 1.093436 2.170134 24 H 2.156916 2.822473 3.436452 3.600240 4.781819 25 H 3.378934 4.859869 5.461027 5.177563 6.216428 26 H 3.837449 5.632690 6.327883 5.867692 6.921903 27 H 3.369267 4.929273 5.688125 5.318923 6.440590 28 H 2.150009 2.947083 3.786781 3.796613 5.063184 29 H 4.655896 5.058318 3.923435 2.645385 2.150112 30 H 7.055373 7.182652 5.745946 4.593401 3.393373 31 H 8.187069 7.773207 6.109936 5.314266 3.858232 32 H 7.509797 6.593549 4.920080 4.630054 3.388885 33 H 5.312322 4.175375 2.563937 2.706513 2.145962 34 H 5.989909 5.491448 5.989740 6.394046 7.218603 35 H 5.489016 4.772387 5.634103 6.335401 7.365828 36 H 4.727629 4.585081 5.469024 5.866458 6.955505 37 H 5.513452 4.377107 3.284642 3.496360 3.392813 38 H 5.436379 3.878217 2.985626 3.762406 3.935253 39 H 6.756379 5.338327 4.507917 5.042932 4.993888 6 7 8 9 10 6 Al 0.000000 7 O 1.903177 0.000000 8 C 5.437060 3.890218 0.000000 9 C 6.414382 5.015056 1.387222 0.000000 10 C 6.309377 5.185518 2.404069 1.391270 0.000000 11 C 5.194856 4.324622 2.785851 2.414040 1.389615 12 C 3.914719 2.943807 2.428956 2.796481 2.410358 13 C 5.766549 5.696464 5.281733 5.834058 6.122472 14 C 6.839952 6.939544 6.612690 7.125830 7.420899 15 C 7.116144 7.285592 7.374154 8.065234 8.480363 16 C 6.404951 6.510608 7.024338 7.920428 8.445509 17 C 5.250125 5.171382 5.794026 6.787148 7.337231 18 C 1.944688 3.030097 6.434589 7.222084 6.860404 19 O 1.718847 2.928734 6.472885 7.606637 7.704654 20 C 3.067410 3.832412 5.201235 5.744583 5.374339 21 N 1.896916 2.884573 5.098134 5.839404 5.567544 22 C 2.844386 3.717866 6.730599 7.907008 8.148377 23 H 4.225528 3.572747 2.898052 3.637579 3.938903 24 H 5.888911 4.227009 1.085361 2.151240 3.391575 25 H 7.440729 5.978818 2.143099 1.083251 2.152179 26 H 7.283750 6.236427 3.384540 2.145819 1.083720 27 H 5.494907 4.928579 3.868905 3.395788 2.149696 28 H 3.080422 2.537845 3.406953 3.877834 3.394733 29 H 5.843006 5.707566 4.872228 5.203611 5.335516 30 H 7.642962 7.789275 7.206683 7.542235 7.734090 31 H 8.085802 8.338037 8.422073 9.072988 9.478955 32 H 6.947037 7.106362 7.871268 8.841446 9.420864 33 H 4.910031 4.736172 5.797972 6.941787 7.567307 34 H 2.558060 4.008410 7.377478 8.113347 7.658616 35 H 2.558255 3.261479 6.811188 7.673817 7.417912 36 H 2.564687 3.206761 6.066155 6.683189 6.170559 37 H 3.048782 3.978407 6.541691 7.620066 7.802310 38 H 3.341530 3.639894 6.356347 7.619027 8.043419 39 H 3.684610 4.719941 7.820691 9.002525 9.234397 11 12 13 14 15 11 C 0.000000 12 C 1.389146 0.000000 13 C 5.903821 5.355972 0.000000 14 C 7.237097 6.729426 1.386919 0.000000 15 C 8.258052 7.581932 2.400390 1.389311 0.000000 16 C 8.162322 7.294089 2.782784 2.415820 1.393644 17 C 7.014519 6.057437 2.420914 2.791176 2.405784 18 C 5.595797 4.522649 7.503919 8.605077 8.972735 19 O 6.709457 5.382428 5.931111 6.776258 6.710998 20 C 4.345635 3.583324 3.766080 4.784747 5.514587 21 N 4.457142 3.415807 4.399540 5.468299 6.001955 22 C 7.291942 5.989701 5.273526 5.922273 5.636290 23 H 3.609000 2.861237 2.608251 3.993089 4.791752 24 H 3.871159 3.409586 5.425512 6.680393 7.297398 25 H 3.396226 3.879718 6.354525 7.562682 8.501585 26 H 2.145480 3.390081 6.820793 8.052110 9.193185 27 H 1.083056 2.140200 6.463357 7.743251 8.819974 28 H 2.153798 1.081388 5.543694 6.874471 7.657077 29 H 5.154362 4.816441 1.084475 2.148734 3.386402 30 H 7.605891 7.269816 2.145107 1.083240 2.149624 31 H 9.277707 8.639397 3.382597 2.145440 1.084190 32 H 9.122956 8.184518 3.866206 3.395947 2.151326 33 H 7.202299 6.106898 3.396162 3.874146 3.395619 34 H 6.338878 5.351931 7.914908 8.916018 9.257764 35 H 6.226884 5.117326 8.274090 9.386445 9.667574 36 H 4.868488 3.967159 7.628940 8.805900 9.326292 37 H 6.965974 5.759244 4.355190 4.943397 4.731566 38 H 7.336248 6.010982 5.209522 5.884909 5.516055 39 H 8.351868 7.055206 6.042427 6.508018 6.046345 16 17 18 19 20 16 C 0.000000 17 C 1.383492 0.000000 18 C 8.324428 7.186986 0.000000 19 O 5.784604 4.772243 3.176294 0.000000 20 C 5.410396 4.543694 4.258504 3.987754 0.000000 21 N 5.626325 4.603090 3.223369 2.955882 1.170811 22 C 4.608214 3.742789 4.520277 1.393177 4.219103 23 H 4.575013 3.441679 5.764582 4.956941 2.937822 24 H 6.843566 5.629183 7.029866 6.692171 5.866964 25 H 8.409328 7.346470 8.284787 8.560685 6.711739 26 H 9.275641 8.235767 7.723414 8.719820 6.144631 27 H 8.807151 7.713560 5.620934 7.102403 4.463229 28 H 7.319727 6.094708 3.517345 4.681144 3.034386 29 H 3.866961 3.400948 7.421021 6.305423 3.506322 30 H 3.397935 3.874387 9.321978 7.684777 5.285867 31 H 2.148513 3.385488 9.926685 7.588730 6.433840 32 H 1.083449 2.140575 8.863758 6.082944 6.271155 33 H 2.153614 1.083129 6.847705 4.226209 4.877457 34 H 8.666724 7.639717 1.094859 3.487298 4.477513 35 H 8.901756 7.725750 1.094747 3.448615 5.244848 36 H 8.783330 7.609874 1.095733 4.075504 4.274770 37 H 3.860357 3.077825 4.834062 2.079984 3.501299 38 H 4.333403 3.362883 5.085951 2.066812 4.757201 39 H 4.993897 4.373327 5.127331 2.045915 5.060957 21 22 23 24 25 21 N 0.000000 22 C 3.448393 0.000000 23 H 3.171252 4.854519 0.000000 24 H 5.704009 6.808392 3.287767 0.000000 25 H 6.856979 8.780200 4.407348 2.475910 0.000000 26 H 6.445667 9.168603 4.847681 4.285553 2.475637 27 H 4.657829 7.775071 4.362056 4.954208 4.291417 28 H 2.674194 5.446493 3.221973 4.299227 4.961076 29 H 4.303952 5.859399 2.333882 5.186124 5.730928 30 H 6.120151 6.885097 4.664667 7.343401 7.921066 31 H 6.959717 6.449858 5.855162 8.324823 9.466125 32 H 6.374682 4.783210 5.536357 7.608305 9.316877 33 H 4.671036 3.155922 3.782871 5.539593 7.528416 34 H 3.547050 4.781629 6.433030 8.003400 9.188650 35 H 4.153118 4.837119 6.443194 7.308924 8.703157 36 H 3.398735 5.355609 5.690825 6.781960 7.749833 37 H 2.986994 1.101062 4.287001 6.686264 8.483319 38 H 4.012062 1.100253 4.712252 6.268897 8.413679 39 H 4.334766 1.096449 5.895598 7.869100 9.869921 26 27 28 29 30 26 H 0.000000 27 H 2.474369 0.000000 28 H 4.288414 2.475269 0.000000 29 H 5.942712 5.646097 5.082761 0.000000 30 H 8.243328 8.023075 7.442748 2.476435 0.000000 31 H 10.150020 9.807792 8.702004 4.282330 2.474236 32 H 10.279652 9.783925 8.166969 4.950334 4.290711 33 H 8.536337 7.949072 6.095212 4.285856 4.957346 34 H 8.470740 6.233121 4.294679 7.845967 9.583165 35 H 8.304143 6.325788 4.208854 8.250185 10.163527 36 H 6.957113 4.776159 2.958037 7.392820 9.451742 37 H 8.776833 7.414394 5.257151 4.953477 5.865240 38 H 9.093365 7.953221 5.633538 5.865903 6.917802 39 H 10.248291 8.793018 6.462221 6.704224 7.450394 31 32 33 34 35 31 H 0.000000 32 H 2.473727 0.000000 33 H 4.290406 2.483996 0.000000 34 H 10.150853 9.174003 7.354625 0.000000 35 H 10.629079 9.363036 7.251354 1.761810 0.000000 36 H 10.308616 9.420214 7.360906 1.762764 1.762863 37 H 5.551811 4.184530 2.792323 5.037771 5.359504 38 H 6.359116 4.443264 2.530446 5.525683 5.279664 39 H 6.728838 4.962670 3.776735 5.215360 5.364726 36 37 38 39 36 H 0.000000 37 H 5.543757 0.000000 38 H 5.857778 1.773917 0.000000 39 H 6.062451 1.774287 1.773847 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2847834 0.2153423 0.1503997 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2049.2087918001 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2049.1772368029 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46793598 A.U. after 5 cycles Convg = 0.6464D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.15770896D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036408 -0.000009898 -0.000020577 2 16 0.000170531 -0.000004511 -0.000077733 3 7 0.000062786 -0.000016752 -0.000090741 4 6 0.000048630 0.000041144 -0.000033980 5 6 0.000048221 0.000068362 -0.000038393 6 13 -0.000152285 -0.000089688 -0.000006768 7 8 0.000043914 -0.000008810 0.000011164 8 6 0.000033919 -0.000009272 -0.000021408 9 6 0.000000354 -0.000015991 -0.000007668 10 6 -0.000032856 -0.000024473 0.000009354 11 6 -0.000028420 -0.000025281 0.000009279 12 6 0.000009498 -0.000017622 -0.000006832 13 6 0.000050768 0.000201473 0.000070102 14 6 0.000053143 0.000255319 0.000090070 15 6 0.000054952 0.000173198 -0.000001381 16 6 0.000052240 0.000035879 -0.000115550 17 6 0.000050339 -0.000014127 -0.000134345 18 6 -0.000125475 0.000116331 -0.000046965 19 8 -0.000252704 -0.000224407 0.000034631 20 6 0.000114691 -0.000114184 0.000051277 21 7 0.000062374 -0.000106924 0.000035283 22 6 -0.000229146 -0.000235848 0.000233384 23 1 0.000003848 0.000006884 0.000001324 24 1 0.000004570 -0.000000395 -0.000002865 25 1 -0.000000172 -0.000001313 -0.000000748 26 1 -0.000005267 -0.000002598 0.000001853 27 1 -0.000004464 -0.000002567 0.000002096 28 1 0.000001082 -0.000001502 -0.000000461 29 1 0.000004324 0.000022683 0.000011949 30 1 0.000004480 0.000030609 0.000015299 31 1 0.000004821 0.000018130 0.000001365 32 1 0.000004668 -0.000002683 -0.000015524 33 1 0.000002514 -0.000012701 -0.000015707 34 1 -0.000014597 0.000009025 -0.000004302 35 1 -0.000015754 0.000013055 -0.000005357 36 1 -0.000004251 0.000015163 -0.000004515 37 1 -0.000005601 -0.000024793 0.000023175 38 1 -0.000029351 -0.000015559 0.000020092 39 1 -0.000022731 -0.000025355 0.000030122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255319 RMS 0.000075188 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000070 Magnitude of corrector gradient = 0.0008124338 Magnitude of analytic gradient = 0.0008132803 Magnitude of difference = 0.0000070625 Angle between gradients (degrees)= 0.4942 Pt106 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17244 NET REACTION COORDINATE UP TO THIS POINT = 11.20062 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.886733 -1.397888 -0.627004 2 16 0 1.217548 -0.024578 -1.572988 3 7 0 -0.453033 -0.016018 -1.290201 4 6 0 -0.969329 -0.753176 -0.379675 5 6 0 -2.398898 -0.745141 -0.100624 6 13 0 1.189742 2.483995 0.440340 7 8 0 1.752801 1.221866 -0.868120 8 6 0 1.822834 -2.651080 -1.229376 9 6 0 2.327971 -3.750078 -0.550098 10 6 0 2.897419 -3.583838 0.708372 11 6 0 2.963442 -2.324078 1.291164 12 6 0 2.456665 -1.215614 0.624664 13 6 0 -2.878014 -1.563451 0.924145 14 6 0 -4.234885 -1.596800 1.209373 15 6 0 -5.111739 -0.807818 0.475308 16 6 0 -4.636526 0.020575 -0.539707 17 6 0 -3.284398 0.054193 -0.830639 18 6 0 2.851059 3.271072 1.074618 19 8 0 -0.018460 3.477434 -0.272245 20 6 0 -0.119163 0.523010 2.402742 21 7 0 0.381969 1.285815 1.669392 22 6 0 -1.358622 3.241597 -0.571283 23 1 0 -0.367297 -1.433196 0.229199 24 1 0 1.384179 -2.768042 -2.215231 25 1 0 2.284572 -4.731859 -1.005788 26 1 0 3.297288 -4.442667 1.234650 27 1 0 3.408786 -2.198242 2.270370 28 1 0 2.498544 -0.232430 1.072956 29 1 0 -2.181653 -2.155869 1.507428 30 1 0 -4.606280 -2.229908 2.006050 31 1 0 -6.172766 -0.831992 0.696922 32 1 0 -5.325418 0.639536 -1.102019 33 1 0 -2.895325 0.693149 -1.613930 34 1 0 2.673701 3.984508 1.885958 35 1 0 3.370294 3.811950 0.276917 36 1 0 3.544390 2.513229 1.456208 37 1 0 -1.843801 2.580061 0.163129 38 1 0 -1.473317 2.774406 -1.560793 39 1 0 -1.911650 4.188317 -0.583328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796851 0.000000 3 N 2.797123 1.694368 0.000000 4 C 2.938352 2.595628 1.280242 0.000000 5 C 4.366897 3.970611 2.394391 1.456573 0.000000 6 Al 4.085833 3.216706 3.455944 3.976592 4.857808 7 O 2.634234 1.528711 2.564413 3.398435 4.657765 8 C 1.391914 2.717159 3.482358 3.481408 4.767569 9 C 2.394452 4.019788 4.714333 4.458996 5.619160 10 C 2.753742 4.549165 5.286696 4.914085 6.063304 11 C 2.386734 4.066844 4.864451 4.552595 5.760626 12 C 1.387343 2.789920 3.684030 3.599997 4.931925 13 C 5.013610 5.037602 3.630208 2.449403 1.396185 14 C 6.394220 6.320003 4.800952 3.728355 2.410863 15 C 7.109281 6.698422 5.044553 4.230076 2.774010 16 C 6.676268 5.944736 4.250435 3.751351 2.405429 17 C 5.374998 4.563421 2.869278 2.492942 1.398559 18 C 5.062078 4.532051 5.226313 5.736280 6.713659 19 O 5.246368 3.934937 3.664600 4.337482 4.850369 20 C 4.110089 4.230021 3.746978 3.176992 3.615555 21 N 3.839272 3.595601 3.339339 3.190950 3.871816 22 C 5.662177 4.278780 3.456731 4.018268 4.147020 23 H 2.411427 2.782772 2.079500 1.093434 2.170163 24 H 2.156930 2.822559 3.435791 3.601103 4.782820 25 H 3.378923 4.859913 5.460268 5.177819 6.216763 26 H 3.837460 5.632731 6.327321 5.867061 6.921069 27 H 3.369272 4.929274 5.688006 5.317785 6.439123 28 H 2.149994 2.947062 3.787235 3.795715 5.062124 29 H 4.656405 5.058255 3.923496 2.645456 2.150158 30 H 7.055809 7.182616 5.745958 4.593455 3.393396 31 H 8.187096 7.773105 6.109814 5.314230 3.858199 32 H 7.509451 6.593426 4.919889 4.630005 3.388900 33 H 5.311735 4.175228 2.563691 2.706419 2.145976 34 H 5.992035 5.491581 5.989045 6.391433 7.214385 35 H 5.491852 4.772359 5.632675 6.332757 7.361603 36 H 4.731220 4.585923 5.469848 5.866304 6.954378 37 H 5.510469 4.378368 3.284209 3.488525 3.381519 38 H 5.437824 3.882681 2.983398 3.754048 3.921225 39 H 6.755392 5.340393 4.505960 5.034660 4.980906 6 7 8 9 10 6 Al 0.000000 7 O 1.903174 0.000000 8 C 5.436704 3.890389 0.000000 9 C 6.414062 5.015195 1.387220 0.000000 10 C 6.309247 5.185583 2.404088 1.391277 0.000000 11 C 5.194947 4.324567 2.785864 2.414030 1.389604 12 C 3.914866 2.943661 2.428944 2.796450 2.410343 13 C 5.758691 5.693387 5.283802 5.835838 6.122430 14 C 6.831608 6.936371 6.614753 7.127651 7.420854 15 C 7.109565 7.283291 7.375084 8.065831 8.479812 16 C 6.401119 6.509567 7.024010 7.919731 8.444514 17 C 5.247596 5.170904 5.793213 6.786005 7.336122 18 C 1.944678 3.029793 6.437198 7.225639 6.864844 19 O 1.718852 2.929167 6.470328 7.603937 7.702306 20 C 3.067526 3.832909 5.199854 5.741690 5.369996 21 N 1.897024 2.884829 5.096870 5.837231 5.564581 22 C 2.844557 3.721341 6.728922 7.904108 8.144812 23 H 4.220585 3.570474 2.899544 3.638642 3.938685 24 H 5.888442 4.227287 1.085361 2.151233 3.391588 25 H 7.440328 5.979012 2.143090 1.083251 2.152180 26 H 7.283633 6.236507 3.384556 2.145828 1.083721 27 H 5.495135 4.928443 3.868918 3.395790 2.149700 28 H 3.080929 2.537496 3.406932 3.877789 3.394696 29 H 5.833809 5.703706 4.875577 5.206882 5.336156 30 H 7.633230 7.785468 7.209637 7.545107 7.734506 31 H 8.078870 8.335605 8.423143 9.073743 9.478452 32 H 6.944654 7.105984 7.870317 8.840118 9.419631 33 H 4.910695 4.737177 5.795927 6.939511 7.565817 34 H 2.558024 4.008141 7.379723 8.116509 7.662678 35 H 2.558315 3.261277 6.814272 7.678193 7.423439 36 H 2.564607 3.206230 6.070108 6.688344 6.176735 37 H 3.047697 3.980416 6.538205 7.614659 7.795519 38 H 3.343764 3.646644 6.356913 7.618410 8.042370 39 H 3.683918 4.723256 7.819278 8.999645 9.230495 11 12 13 14 15 11 C 0.000000 12 C 1.389150 0.000000 13 C 5.902192 5.354389 0.000000 14 C 7.235436 6.727854 1.386926 0.000000 15 C 8.256707 7.580854 2.400409 1.389322 0.000000 16 C 8.161434 7.293646 2.782869 2.415884 1.393671 17 C 7.013824 6.057237 2.420988 2.791209 2.405771 18 C 5.600467 4.526407 7.497835 8.597961 8.966753 19 O 6.707722 5.381021 5.917678 6.761750 6.698037 20 C 4.340964 3.580400 3.761758 4.780888 5.514700 21 N 4.454031 3.413644 4.393313 5.462272 5.999163 22 C 7.288737 5.987774 5.256742 5.903703 5.619520 23 H 3.607668 2.859807 2.608374 3.993212 4.791805 24 H 3.871173 3.409583 5.428905 6.683831 7.299207 25 H 3.396212 3.879686 6.357339 7.565636 8.502774 26 H 2.145475 3.390073 6.820606 8.051908 9.192414 27 H 1.083056 2.140196 6.460583 7.740358 8.817872 28 H 2.153773 1.081375 5.540861 6.871621 7.655368 29 H 5.152385 4.814286 1.084480 2.148757 3.386431 30 H 7.603987 7.267889 2.145130 1.083261 2.149651 31 H 9.276301 8.638256 3.382611 2.145442 1.084194 32 H 9.122256 8.184366 3.866300 3.396026 2.151384 33 H 7.201971 6.107248 3.396228 3.874187 3.395631 34 H 6.343185 5.355301 7.907368 8.907150 9.250373 35 H 6.232581 5.121723 8.267720 9.378848 9.660564 36 H 4.874862 3.972265 7.625594 8.801726 9.323094 37 H 6.959356 5.754492 4.337907 4.925249 4.717478 38 H 7.335737 6.011759 5.192792 5.865791 5.496921 39 H 8.348146 7.052936 6.024049 6.486815 6.026827 16 17 18 19 20 16 C 0.000000 17 C 1.383481 0.000000 18 C 8.320799 7.184856 0.000000 19 O 5.774767 4.764109 3.176596 0.000000 20 C 5.414519 4.548984 4.258870 3.986767 0.000000 21 N 5.627276 4.605355 3.223571 2.955248 1.170815 22 C 4.595719 3.733018 4.520096 1.393225 4.215661 23 H 4.575039 3.441665 5.762177 4.948476 2.934723 24 H 6.843438 5.628296 7.031766 6.689436 5.866577 25 H 8.408594 7.345094 8.288299 8.557718 6.708924 26 H 9.274388 8.234425 7.728292 8.717391 6.139587 27 H 8.806061 7.712874 5.626214 7.101000 4.457483 28 H 7.319420 6.094936 3.521192 4.680594 3.031733 29 H 3.867049 3.401026 7.413988 6.291323 3.497406 30 H 3.398009 3.874440 9.313444 7.668928 5.279217 31 H 2.148524 3.385474 9.920041 7.575350 6.433659 32 H 1.083458 2.140569 8.861011 6.075031 6.277103 33 H 2.153623 1.083139 6.847985 4.222406 4.885660 34 H 8.662334 7.637161 1.094861 3.487505 4.477625 35 H 8.896660 7.722199 1.094751 3.449222 5.245242 36 H 8.782049 7.609788 1.095739 4.075676 4.275339 37 H 3.852825 3.072931 4.832185 2.080071 3.495955 38 H 4.316490 3.348537 5.088447 2.066692 4.755221 39 H 4.979651 4.363094 5.125771 2.046045 5.056096 21 22 23 24 25 21 N 0.000000 22 C 3.446065 0.000000 23 H 3.166792 4.845326 0.000000 24 H 5.703373 6.807443 3.290094 0.000000 25 H 6.854844 8.777110 4.408943 2.475892 0.000000 26 H 6.442328 9.164431 4.847374 4.285561 2.475638 27 H 4.654186 7.771423 4.360101 4.954222 4.291419 28 H 2.672207 5.445192 3.219753 4.299222 4.961031 29 H 4.294599 5.842180 2.334098 5.191156 5.735778 30 H 6.111977 6.864932 4.664860 7.348087 7.925577 31 H 6.956677 6.432609 5.855227 8.326844 9.467564 32 H 6.377513 4.773665 5.536364 7.607202 9.315208 33 H 4.676763 3.153277 3.782776 5.536746 7.525416 34 H 3.547095 4.780123 6.429933 8.004970 9.191772 35 H 4.153364 4.838119 6.440762 7.311070 8.707514 36 H 3.398956 5.355442 5.690441 6.785116 7.754990 37 H 2.982944 1.101085 4.276758 6.684209 8.477854 38 H 4.011494 1.100251 4.704388 6.269952 8.412715 39 H 4.331277 1.096479 5.886140 7.868706 9.866930 26 27 28 29 30 26 H 0.000000 27 H 2.474387 0.000000 28 H 4.288384 2.475229 0.000000 29 H 5.943286 5.642418 5.078645 0.000000 30 H 8.243649 8.019485 7.439025 2.476473 0.000000 31 H 10.149289 9.805535 8.700143 4.282354 2.474241 32 H 10.278126 9.783267 8.167327 4.950431 4.290800 33 H 8.534604 7.949197 6.096710 4.285920 4.957407 34 H 8.475278 6.238151 4.298165 7.837218 9.572435 35 H 8.310311 6.332278 4.213150 8.243370 10.154786 36 H 6.963809 4.783222 2.962992 7.388550 9.446327 37 H 8.769131 7.406910 5.252985 4.934605 5.844951 38 H 9.091717 7.952356 5.635013 5.850071 6.897896 39 H 10.243631 8.788559 6.460348 6.685273 7.426946 31 32 33 34 35 31 H 0.000000 32 H 2.473779 0.000000 33 H 4.290421 2.484005 0.000000 34 H 10.142607 9.170756 7.355019 0.000000 35 H 10.621328 9.358477 7.249841 1.761826 0.000000 36 H 10.304860 9.419594 7.362633 1.762795 1.762870 37 H 5.537778 4.181854 2.797155 5.034723 5.358851 38 H 6.339416 4.427960 2.521221 5.526499 5.283394 39 H 6.708178 4.951435 3.774382 5.211944 5.364757 36 37 38 39 36 H 0.000000 37 H 5.541581 0.000000 38 H 5.860707 1.773960 0.000000 39 H 6.060858 1.774342 1.773900 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2850673 0.2153533 0.1505292 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2049.5566254445 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2049.5250398093 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46797620 A.U. after 9 cycles Convg = 0.5758D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.15641776D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035717 -0.000010437 -0.000020248 2 16 0.000167585 -0.000002958 -0.000070423 3 7 0.000059913 -0.000020908 -0.000085047 4 6 0.000050351 0.000040297 -0.000032375 5 6 0.000041283 0.000062075 -0.000030596 6 13 -0.000153533 -0.000080858 -0.000005200 7 8 0.000042585 -0.000009670 0.000015047 8 6 0.000028588 -0.000011128 -0.000019912 9 6 -0.000003413 -0.000017208 -0.000008641 10 6 -0.000030467 -0.000025946 0.000005806 11 6 -0.000021503 -0.000026091 0.000005027 12 6 0.000014392 -0.000018953 -0.000008437 13 6 0.000055607 0.000208153 0.000061489 14 6 0.000044399 0.000255206 0.000086200 15 6 0.000061871 0.000176957 -0.000008938 16 6 0.000045251 0.000025193 -0.000105261 17 6 0.000053796 -0.000020534 -0.000126954 18 6 -0.000124507 0.000113378 -0.000046755 19 8 -0.000269816 -0.000228629 0.000031996 20 6 0.000114102 -0.000102166 0.000048652 21 7 0.000058126 -0.000106274 0.000041059 22 6 -0.000214530 -0.000231472 0.000230203 23 1 0.000003097 0.000008904 -0.000000347 24 1 0.000003869 -0.000000549 -0.000002315 25 1 -0.000000866 -0.000001549 -0.000000815 26 1 -0.000005217 -0.000002203 0.000001136 27 1 -0.000003757 -0.000002340 0.000001252 28 1 0.000002336 -0.000001566 -0.000000860 29 1 0.000000764 0.000027054 0.000005325 30 1 0.000008224 0.000040206 0.000003632 31 1 0.000005953 0.000019268 -0.000000358 32 1 0.000006725 -0.000007791 -0.000010179 33 1 -0.000018511 -0.000046361 -0.000012199 34 1 -0.000014502 0.000007746 -0.000004876 35 1 -0.000017433 0.000010833 -0.000003340 36 1 -0.000008501 0.000019265 -0.000006197 37 1 0.000002696 -0.000016987 0.000004586 38 1 -0.000009913 0.000012716 0.000035556 39 1 -0.000010761 -0.000034674 0.000033305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269816 RMS 0.000074603 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.886736 -1.397901 -0.627008 2 16 0 1.217552 -0.024575 -1.572969 3 7 0 -0.453036 -0.016026 -1.290191 4 6 0 -0.969328 -0.753186 -0.379671 5 6 0 -2.398905 -0.745174 -0.100636 6 13 0 1.189733 2.483996 0.440369 7 8 0 1.752801 1.221858 -0.868083 8 6 0 1.822777 -2.651098 -1.229367 9 6 0 2.327922 -3.750101 -0.550106 10 6 0 2.897438 -3.583862 0.708334 11 6 0 2.963522 -2.324099 1.291111 12 6 0 2.456734 -1.215629 0.624630 13 6 0 -2.878017 -1.563384 0.924183 14 6 0 -4.234890 -1.596725 1.209397 15 6 0 -5.111753 -0.807767 0.475343 16 6 0 -4.636555 0.020502 -0.539741 17 6 0 -3.284447 0.054007 -0.830741 18 6 0 2.851020 3.271105 1.074617 19 8 0 -0.018453 3.477435 -0.272151 20 6 0 -0.119182 0.523060 2.402787 21 7 0 0.381973 1.285830 1.669423 22 6 0 -1.358534 3.241714 -0.571398 23 1 0 -0.367288 -1.433173 0.229225 24 1 0 1.384069 -2.768058 -2.215198 25 1 0 2.284474 -4.731886 -1.005784 26 1 0 3.297313 -4.442695 1.234598 27 1 0 3.408916 -2.198263 2.270294 28 1 0 2.498666 -0.232439 1.072906 29 1 0 -2.181660 -2.155761 1.507495 30 1 0 -4.606278 -2.229788 2.006085 31 1 0 -6.172773 -0.831903 0.696983 32 1 0 -5.325448 0.639388 -1.102119 33 1 0 -2.895504 0.692595 -1.614359 34 1 0 2.673637 3.984561 1.885932 35 1 0 3.370239 3.811965 0.276901 36 1 0 3.544361 2.513299 1.456235 37 1 0 -1.843668 2.579460 0.162364 38 1 0 -1.473041 2.775439 -1.561326 39 1 0 -1.911671 4.188381 -0.582618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796852 0.000000 3 N 2.797128 1.694373 0.000000 4 C 2.938356 2.595627 1.280238 0.000000 5 C 4.366902 3.970615 2.394390 1.456576 0.000000 6 Al 4.085858 3.216711 3.455956 3.976601 4.857833 7 O 2.634235 1.528709 2.564420 3.398431 4.657773 8 C 1.391915 2.717165 3.482331 3.481365 4.767512 9 C 2.394452 4.019791 4.714315 4.458969 5.619119 10 C 2.753739 4.549164 5.286703 4.914098 6.063318 11 C 2.386732 4.066839 4.864482 4.552647 5.760693 12 C 1.387342 2.789915 3.684067 3.600053 4.931994 13 C 5.013626 5.037598 3.630194 2.449398 1.396163 14 C 6.394233 6.319995 4.800934 3.728349 2.410844 15 C 7.109309 6.698438 5.044562 4.230095 2.774025 16 C 6.676287 5.944759 4.250451 3.751368 2.405442 17 C 5.375005 4.563449 2.869301 2.492950 1.398545 18 C 5.062113 4.532046 5.226311 5.736282 6.713674 19 O 5.246386 3.934959 3.664632 4.337496 4.850401 20 C 4.110165 4.230059 3.747020 3.177047 3.615616 21 N 3.839312 3.595617 3.339369 3.190985 3.871869 22 C 5.662234 4.278785 3.456798 4.018391 4.147199 23 H 2.411432 2.782763 2.079491 1.093430 2.170165 24 H 2.156931 2.822567 3.435735 3.601021 4.782711 25 H 3.378923 4.859918 5.460237 5.177770 6.216688 26 H 3.837457 5.632728 6.327328 5.867075 6.921084 27 H 3.369268 4.929267 5.688048 5.317856 6.439221 28 H 2.149992 2.947052 3.787295 3.795806 5.062243 29 H 4.656426 5.058247 3.923475 2.645442 2.150125 30 H 7.055809 7.182589 5.745920 4.593428 3.393354 31 H 8.187124 7.773118 6.109821 5.314247 3.858212 32 H 7.509452 6.593435 4.919892 4.630007 3.388898 33 H 5.311766 4.175317 2.563763 2.706453 2.145961 34 H 5.992076 5.491571 5.989034 6.391432 7.214397 35 H 5.491862 4.772329 5.632648 6.332735 7.361594 36 H 4.731290 4.585948 5.469873 5.866333 6.954415 37 H 5.509848 4.377608 3.283340 3.487808 3.380924 38 H 5.438549 3.883233 2.984325 3.755160 3.922442 39 H 6.755473 5.340583 4.506142 5.034708 4.980931 6 7 8 9 10 6 Al 0.000000 7 O 1.903178 0.000000 8 C 5.436722 3.890399 0.000000 9 C 6.414084 5.015201 1.387219 0.000000 10 C 6.309276 5.185579 2.404086 1.391277 0.000000 11 C 5.194985 4.324555 2.785864 2.414031 1.389604 12 C 3.914904 2.943647 2.428945 2.796451 2.410343 13 C 5.758641 5.693353 5.283783 5.835842 6.122483 14 C 6.831560 6.936337 6.614725 7.127648 7.420908 15 C 7.109546 7.283287 7.375066 8.065831 8.479865 16 C 6.401175 6.509603 7.023958 7.919690 8.444535 17 C 5.247747 5.170990 5.793119 6.785917 7.336112 18 C 1.944656 3.029783 6.437244 7.225696 6.864903 19 O 1.718813 2.929182 6.470340 7.603946 7.702317 20 C 3.067509 3.832914 5.199906 5.741759 5.370100 21 N 1.897011 2.884822 5.096891 5.837261 5.564634 22 C 2.844552 3.721324 6.728959 7.904169 8.144906 23 H 4.220558 3.570442 2.899520 3.638635 3.938711 24 H 5.888452 4.227305 1.085360 2.151232 3.391586 25 H 7.440347 5.979022 2.143090 1.083251 2.152181 26 H 7.283662 6.236501 3.384553 2.145827 1.083720 27 H 5.495175 4.928423 3.868917 3.395792 2.149701 28 H 3.080978 2.537465 3.406933 3.877791 3.394697 29 H 5.833729 5.703654 4.875581 5.206916 5.336232 30 H 7.633149 7.785409 7.209604 7.545103 7.734560 31 H 8.078832 8.335592 8.423130 9.073749 9.478509 32 H 6.944741 7.106029 7.870235 8.840045 9.419629 33 H 4.911231 4.737488 5.795746 6.939334 7.565789 34 H 2.557991 4.008125 7.379771 8.116575 7.662757 35 H 2.558287 3.261250 6.814299 7.678230 7.423472 36 H 2.564588 3.206237 6.070198 6.688445 6.176831 37 H 3.047609 3.979887 6.537467 7.614008 7.795044 38 H 3.343962 3.646951 6.357665 7.619222 8.043204 39 H 3.683767 4.723358 7.819390 8.999706 9.230485 11 12 13 14 15 11 C 0.000000 12 C 1.389150 0.000000 13 C 5.902279 5.354459 0.000000 14 C 7.235529 6.727928 1.386925 0.000000 15 C 8.256803 7.580939 2.400415 1.389309 0.000000 16 C 8.161515 7.293732 2.782845 2.415831 1.393642 17 C 7.013897 6.057330 2.420930 2.791133 2.405734 18 C 5.600521 4.526449 7.497785 8.597910 8.966720 19 O 6.707739 5.381043 5.917616 6.761688 6.698015 20 C 4.341106 3.580535 3.761740 4.780870 5.514699 21 N 4.454110 3.413726 4.393283 5.462250 5.999166 22 C 7.288853 5.987876 5.256858 5.903824 5.619662 23 H 3.607720 2.859856 2.608386 3.993223 4.791831 24 H 3.871172 3.409584 5.428843 6.683754 7.299141 25 H 3.396214 3.879688 6.357318 7.565604 8.502742 26 H 2.145474 3.390072 6.820666 8.051972 9.192473 27 H 1.083055 2.140194 6.460698 7.740486 8.818000 28 H 2.153775 1.081376 5.540962 6.871731 7.655492 29 H 5.152481 4.814354 1.084470 2.148752 3.386424 30 H 7.604074 7.267949 2.145108 1.083240 2.149609 31 H 9.276396 8.638338 3.382618 2.145440 1.084192 32 H 9.122325 8.184443 3.866267 3.395971 2.151350 33 H 7.202110 6.107442 3.396167 3.874085 3.395541 34 H 6.343267 5.355363 7.907308 8.907087 9.250322 35 H 6.232602 5.121730 8.267651 9.378777 9.660512 36 H 4.874942 3.972330 7.625573 8.801702 9.323085 37 H 6.959026 5.754116 4.337442 4.924910 4.717164 38 H 7.336536 6.012500 5.193948 5.866901 5.497964 39 H 8.348100 7.052925 6.023876 6.486611 6.026715 16 17 18 19 20 16 C 0.000000 17 C 1.383474 0.000000 18 C 8.320838 7.184988 0.000000 19 O 5.774846 4.764304 3.176512 0.000000 20 C 5.414582 4.549134 4.258860 3.986700 0.000000 21 N 5.627351 4.605523 3.223554 2.955196 1.170810 22 C 4.595935 3.733346 4.520019 1.393173 4.215786 23 H 4.575054 3.441664 5.762155 4.948448 2.934754 24 H 6.843328 5.628127 7.031808 6.689445 5.866601 25 H 8.408509 7.344950 8.288360 8.557724 6.708977 26 H 9.274409 8.234411 7.728356 8.717399 6.139692 27 H 8.806181 7.712992 5.626267 7.101017 4.457649 28 H 7.319562 6.095106 3.521218 4.680623 3.031912 29 H 3.867015 3.400965 7.413914 6.291224 3.497349 30 H 3.397933 3.874344 9.313364 7.668826 5.279164 31 H 2.148499 3.385441 9.919986 7.575307 6.433635 32 H 1.083449 2.140561 8.861080 6.075158 6.277189 33 H 2.153548 1.083110 6.848492 4.223065 4.886121 34 H 8.662364 7.637299 1.094859 3.487385 4.477607 35 H 8.896676 7.722303 1.094746 3.449145 5.245222 36 H 8.782103 7.609927 1.095730 4.075600 4.275343 37 H 3.852458 3.072460 4.832253 2.080042 3.496016 38 H 4.317538 3.349796 5.088357 2.066542 4.756084 39 H 4.979764 4.363385 5.125529 2.045998 5.055714 21 22 23 24 25 21 N 0.000000 22 C 3.446176 0.000000 23 H 3.166787 4.845424 0.000000 24 H 5.703375 6.807445 3.290041 0.000000 25 H 6.854863 8.777158 4.408922 2.475890 0.000000 26 H 6.442381 9.164533 4.847401 4.285557 2.475639 27 H 4.654281 7.771560 4.360166 4.954221 4.291421 28 H 2.672333 5.445316 3.219823 4.299223 4.961033 29 H 4.294530 5.842265 2.334107 5.191125 5.735796 30 H 6.111919 6.865026 4.664853 7.348008 7.925548 31 H 6.956661 6.432732 5.855252 8.326786 9.467540 32 H 6.377616 4.773905 5.536364 7.607053 9.315083 33 H 4.677287 3.154053 3.782799 5.536414 7.525127 34 H 3.547076 4.780032 6.429911 8.005005 9.191839 35 H 4.153337 4.837985 6.440719 7.311097 8.707558 36 H 3.398944 5.355396 5.690448 6.785205 7.755099 37 H 2.982983 1.101064 4.276143 6.683341 8.477141 38 H 4.012200 1.100219 4.705441 6.270644 8.413529 39 H 4.330970 1.096479 5.886092 7.868880 9.867009 26 27 28 29 30 26 H 0.000000 27 H 2.474387 0.000000 28 H 4.288384 2.475229 0.000000 29 H 5.943374 5.642537 5.078730 0.000000 30 H 8.243719 8.019610 7.439117 2.476457 0.000000 31 H 10.149353 9.805663 8.700261 4.282348 2.474214 32 H 10.278123 9.783381 8.167470 4.950388 4.290723 33 H 8.534562 7.949422 6.097061 4.285869 4.957286 34 H 8.475367 6.238244 4.298222 7.837135 9.572342 35 H 8.310350 6.332295 4.213131 8.243282 10.154688 36 H 6.963907 4.783289 2.963021 7.388509 9.446275 37 H 8.768696 7.406730 5.252783 4.934160 5.844671 38 H 9.092575 7.953145 5.635686 5.851199 6.898977 39 H 10.243596 8.788458 6.460301 6.685029 7.426654 31 32 33 34 35 31 H 0.000000 32 H 2.473747 0.000000 33 H 4.290325 2.483918 0.000000 34 H 10.142529 9.170823 7.355570 0.000000 35 H 10.621255 9.358521 7.250302 1.761824 0.000000 36 H 10.304830 9.419672 7.363109 1.762785 1.762862 37 H 5.537541 4.181577 2.797028 5.034982 5.358826 38 H 6.340376 4.428840 2.522787 5.526346 5.283069 39 H 6.708027 4.951677 3.775307 5.211558 5.364609 36 37 38 39 36 H 0.000000 37 H 5.541600 0.000000 38 H 5.860777 1.773945 0.000000 39 H 6.060619 1.774331 1.773886 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2850636 0.2153519 0.1505280 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2049.5535364028 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2049.5219518714 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46797625 A.U. after 6 cycles Convg = 0.4638D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.15665049D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035319 -0.000010525 -0.000019962 2 16 0.000166262 -0.000003478 -0.000071750 3 7 0.000060773 -0.000015985 -0.000088451 4 6 0.000046315 0.000038662 -0.000032809 5 6 0.000045270 0.000063454 -0.000039091 6 13 -0.000148649 -0.000087143 -0.000000350 7 8 0.000042503 -0.000009086 0.000014730 8 6 0.000028555 -0.000010033 -0.000020065 9 6 -0.000003385 -0.000017137 -0.000008284 10 6 -0.000030491 -0.000025753 0.000006079 11 6 -0.000021805 -0.000026417 0.000005129 12 6 0.000014185 -0.000018364 -0.000008886 13 6 0.000049869 0.000201973 0.000071449 14 6 0.000051474 0.000254819 0.000092588 15 6 0.000053044 0.000172494 -0.000000138 16 6 0.000047968 0.000027180 -0.000116767 17 6 0.000046729 -0.000024512 -0.000142230 18 6 -0.000123648 0.000115959 -0.000045149 19 8 -0.000240775 -0.000213812 0.000041739 20 6 0.000110640 -0.000108892 0.000053755 21 7 0.000060988 -0.000103705 0.000037029 22 6 -0.000227029 -0.000218984 0.000218343 23 1 0.000003611 0.000006979 0.000001179 24 1 0.000003728 -0.000000449 -0.000002576 25 1 -0.000000742 -0.000001342 -0.000000670 26 1 -0.000004908 -0.000002751 0.000001486 27 1 -0.000003501 -0.000002664 0.000001592 28 1 0.000001765 -0.000001502 -0.000000674 29 1 0.000003937 0.000023264 0.000011725 30 1 0.000004661 0.000031234 0.000015027 31 1 0.000004893 0.000018192 0.000001552 32 1 0.000004437 -0.000004188 -0.000015348 33 1 0.000001741 -0.000014729 -0.000012853 34 1 -0.000014412 0.000009054 -0.000004271 35 1 -0.000015658 0.000012687 -0.000005139 36 1 -0.000004290 0.000015374 -0.000004321 37 1 -0.000004065 -0.000025905 0.000014318 38 1 -0.000029175 -0.000009089 0.000019425 39 1 -0.000016135 -0.000034882 0.000032641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254819 RMS 0.000073230 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000178 Magnitude of corrector gradient = 0.0007905265 Magnitude of analytic gradient = 0.0007921058 Magnitude of difference = 0.0000239525 Angle between gradients (degrees)= 1.7306 Pt107 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.886733 -1.397909 -0.627008 2 16 0 1.217549 -0.024570 -1.572954 3 7 0 -0.453042 -0.016025 -1.290183 4 6 0 -0.969336 -0.753195 -0.379671 5 6 0 -2.398917 -0.745202 -0.100655 6 13 0 1.189733 2.483997 0.440396 7 8 0 1.752799 1.221854 -0.868055 8 6 0 1.822732 -2.651107 -1.229359 9 6 0 2.327886 -3.750115 -0.550112 10 6 0 2.897453 -3.583879 0.708304 11 6 0 2.963580 -2.324115 1.291073 12 6 0 2.456781 -1.215640 0.624607 13 6 0 -2.878022 -1.563351 0.924215 14 6 0 -4.234893 -1.596674 1.209442 15 6 0 -5.111761 -0.807750 0.475358 16 6 0 -4.636573 0.020442 -0.539791 17 6 0 -3.284468 0.053921 -0.830812 18 6 0 2.851012 3.271127 1.074627 19 8 0 -0.018436 3.477460 -0.272108 20 6 0 -0.119198 0.523088 2.402821 21 7 0 0.381973 1.285837 1.669447 22 6 0 -1.358490 3.241757 -0.571493 23 1 0 -0.367293 -1.433170 0.229235 24 1 0 1.383986 -2.768065 -2.215173 25 1 0 2.284404 -4.731902 -1.005784 26 1 0 3.297337 -4.442715 1.234557 27 1 0 3.409015 -2.198281 2.270237 28 1 0 2.498744 -0.232447 1.072876 29 1 0 -2.181663 -2.155692 1.507559 30 1 0 -4.606274 -2.229689 2.006172 31 1 0 -6.172778 -0.831862 0.697019 32 1 0 -5.325471 0.639295 -1.102197 33 1 0 -2.895525 0.692477 -1.614445 34 1 0 2.673622 3.984597 1.885928 35 1 0 3.370221 3.811977 0.276898 36 1 0 3.544365 2.513339 1.456259 37 1 0 -1.843587 2.579120 0.161944 38 1 0 -1.472936 2.775911 -1.561631 39 1 0 -1.911704 4.188372 -0.582292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796853 0.000000 3 N 2.797133 1.694375 0.000000 4 C 2.938361 2.595628 1.280239 0.000000 5 C 4.366906 3.970617 2.394390 1.456576 0.000000 6 Al 4.085873 3.216716 3.455969 3.976620 4.857867 7 O 2.634236 1.528708 2.564424 3.398435 4.657785 8 C 1.391916 2.717168 3.482313 3.481334 4.767470 9 C 2.394452 4.019793 4.714307 4.458951 5.619090 10 C 2.753739 4.549164 5.286714 4.914115 6.063336 11 C 2.386732 4.066839 4.864511 4.552692 5.760750 12 C 1.387342 2.789914 3.684097 3.600099 4.932050 13 C 5.013637 5.037599 3.630194 2.449399 1.396162 14 C 6.394244 6.319997 4.800935 3.728351 2.410843 15 C 7.109320 6.698442 5.044565 4.230099 2.774028 16 C 6.676290 5.944762 4.250453 3.751370 2.405443 17 C 5.375004 4.563453 2.869302 2.492950 1.398545 18 C 5.062142 4.532053 5.226324 5.736306 6.713712 19 O 5.246412 3.934981 3.664669 4.337537 4.850460 20 C 4.110213 4.230084 3.747048 3.177089 3.615670 21 N 3.839335 3.595625 3.339387 3.191015 3.871916 22 C 5.662248 4.278761 3.456804 4.018442 4.147290 23 H 2.411437 2.782763 2.079491 1.093430 2.170166 24 H 2.156931 2.822571 3.435695 3.600957 4.782626 25 H 3.378923 4.859921 5.460218 5.177735 6.216633 26 H 3.837456 5.632729 6.327340 5.867094 6.921106 27 H 3.369268 4.929266 5.688086 5.317918 6.439305 28 H 2.149992 2.947048 3.787338 3.795874 5.062329 29 H 4.656443 5.058249 3.923476 2.645444 2.150124 30 H 7.055823 7.182591 5.745920 4.593430 3.393353 31 H 8.187135 7.773123 6.109823 5.314250 3.858215 32 H 7.509454 6.593439 4.919893 4.630009 3.388899 33 H 5.311754 4.175315 2.563756 2.706443 2.145950 34 H 5.992112 5.491578 5.989046 6.391459 7.214441 35 H 5.491875 4.772320 5.632644 6.332743 7.361615 36 H 4.731343 4.585978 5.469908 5.866378 6.954472 37 H 5.509491 4.377172 3.282845 3.487404 3.380602 38 H 5.438903 3.883495 2.984757 3.755694 3.923026 39 H 6.755490 5.340647 4.506191 5.034699 4.980914 6 7 8 9 10 6 Al 0.000000 7 O 1.903180 0.000000 8 C 5.436733 3.890406 0.000000 9 C 6.414098 5.015206 1.387218 0.000000 10 C 6.309296 5.185578 2.404086 1.391278 0.000000 11 C 5.195010 4.324549 2.785864 2.414032 1.389604 12 C 3.914928 2.943639 2.428946 2.796452 2.410343 13 C 5.758623 5.693339 5.283766 5.835842 6.122521 14 C 6.831535 6.936321 6.614711 7.127650 7.420949 15 C 7.109546 7.283285 7.375041 8.065819 8.479898 16 C 6.401227 6.509625 7.023909 7.919652 8.444550 17 C 5.247829 5.171027 5.793058 6.785867 7.336118 18 C 1.944652 3.029786 6.437279 7.225737 6.864944 19 O 1.718808 2.929195 6.470360 7.603969 7.702345 20 C 3.067504 3.832920 5.199936 5.741802 5.370172 21 N 1.897005 2.884818 5.096900 5.837279 5.564672 22 C 2.844566 3.721300 6.728953 7.904182 8.144952 23 H 4.220559 3.570433 2.899496 3.638626 3.938734 24 H 5.888458 4.227316 1.085360 2.151231 3.391586 25 H 7.440359 5.979029 2.143090 1.083251 2.152181 26 H 7.283683 6.236499 3.384553 2.145827 1.083720 27 H 5.495205 4.928414 3.868917 3.395792 2.149701 28 H 3.081008 2.537448 3.406934 3.877792 3.394699 29 H 5.833683 5.703626 4.875586 5.206940 5.336286 30 H 7.633098 7.785380 7.209603 7.545121 7.734611 31 H 8.078821 8.335585 8.423109 9.073743 9.478545 32 H 6.944811 7.106061 7.870179 8.839999 9.419639 33 H 4.911338 4.737536 5.795670 6.939268 7.565777 34 H 2.557985 4.008127 7.379809 8.116624 7.662814 35 H 2.558279 3.261243 6.814322 7.678258 7.423497 36 H 2.564593 3.206257 6.070261 6.688513 6.176893 37 H 3.047558 3.979580 6.537040 7.613634 7.794776 38 H 3.344118 3.647123 6.358015 7.619608 8.043621 39 H 3.683706 4.723395 7.819410 8.999707 9.230466 11 12 13 14 15 11 C 0.000000 12 C 1.389150 0.000000 13 C 5.902343 5.354511 0.000000 14 C 7.235596 6.727980 1.386926 0.000000 15 C 8.256869 7.580995 2.400416 1.389308 0.000000 16 C 8.161577 7.293792 2.782844 2.415829 1.393641 17 C 7.013954 6.057390 2.420927 2.791130 2.405734 18 C 5.600557 4.526478 7.497775 8.597889 8.966723 19 O 6.707773 5.381076 5.917618 6.761682 6.698037 20 C 4.341205 3.580626 3.761730 4.780846 5.514701 21 N 4.454168 3.413781 4.393269 5.462227 5.999173 22 C 7.288921 5.987932 5.256917 5.903883 5.619737 23 H 3.607769 2.859901 2.608391 3.993228 4.791837 24 H 3.871172 3.409585 5.428794 6.683707 7.299076 25 H 3.396214 3.879689 6.357299 7.565587 8.502706 26 H 2.145473 3.390072 6.820712 8.052023 9.192513 27 H 1.083056 2.140195 6.460786 7.740578 8.818095 28 H 2.153777 1.081376 5.541031 6.871800 7.655573 29 H 5.152548 4.814402 1.084469 2.148751 3.386424 30 H 7.604141 7.267996 2.145109 1.083241 2.149609 31 H 9.276462 8.638392 3.382619 2.145440 1.084191 32 H 9.122385 8.184503 3.866265 3.395967 2.151346 33 H 7.202150 6.107491 3.396154 3.874075 3.395536 34 H 6.343324 5.355409 7.907298 8.907064 9.250323 35 H 6.232618 5.121738 8.267630 9.378747 9.660501 36 H 4.874993 3.972376 7.625584 8.801704 9.323108 37 H 6.958843 5.753905 4.337186 4.924718 4.716999 38 H 7.336951 6.012886 5.194507 5.867432 5.498455 39 H 8.348075 7.052915 6.023757 6.486468 6.026627 16 17 18 19 20 16 C 0.000000 17 C 1.383474 0.000000 18 C 8.320890 7.185070 0.000000 19 O 5.774930 4.764424 3.176476 0.000000 20 C 5.414637 4.549223 4.258868 3.986692 0.000000 21 N 5.627411 4.605616 3.223559 2.955194 1.170810 22 C 4.596052 3.733488 4.520009 1.393174 4.215868 23 H 4.575056 3.441664 5.762168 4.948468 2.934786 24 H 6.843230 5.628012 7.031841 6.689459 5.866610 25 H 8.408439 7.344866 8.288402 8.557743 6.709009 26 H 9.274428 8.234419 7.728398 8.717429 6.139768 27 H 8.806275 7.713083 5.626302 7.101055 4.457771 28 H 7.319658 6.095210 3.521239 4.680661 3.032030 29 H 3.867013 3.400963 7.413879 6.291197 3.497301 30 H 3.397931 3.874341 9.313316 7.668792 5.279106 31 H 2.148499 3.385441 9.919974 7.575315 6.433621 32 H 1.083448 2.140562 8.861149 6.075266 6.277255 33 H 2.153546 1.083103 6.848593 4.223226 4.886216 34 H 8.662423 7.637390 1.094858 3.487331 4.477618 35 H 8.896711 7.722363 1.094746 3.449101 5.245225 36 H 8.782170 7.610020 1.095730 4.075578 4.275369 37 H 3.852276 3.072187 4.832300 2.080047 3.496042 38 H 4.318028 3.350370 5.088381 2.066546 4.756543 39 H 4.979794 4.363476 5.125444 2.045990 5.055520 21 22 23 24 25 21 N 0.000000 22 C 3.446251 0.000000 23 H 3.166798 4.845470 0.000000 24 H 5.703369 6.807409 3.289993 0.000000 25 H 6.854873 8.777158 4.408900 2.475890 0.000000 26 H 6.442421 9.164587 4.847427 4.285558 2.475639 27 H 4.654355 7.771651 4.360228 4.954221 4.291421 28 H 2.672415 5.445392 3.219882 4.299223 4.961034 29 H 4.294480 5.842304 2.334114 5.191106 5.735809 30 H 6.111867 6.865069 4.664858 7.347980 7.925552 31 H 6.956654 6.432796 5.855258 8.326729 9.467511 32 H 6.377691 4.774033 5.536366 7.606946 9.315001 33 H 4.677394 3.154212 3.782788 5.536283 7.525025 34 H 3.547086 4.780026 6.429929 8.005037 9.191889 35 H 4.153336 4.837936 6.440718 7.311121 8.707590 36 H 3.398961 5.355405 5.690483 6.785270 7.755171 37 H 2.982995 1.101061 4.275798 6.682836 8.476729 38 H 4.012589 1.100220 4.705955 6.270948 8.413906 39 H 4.330818 1.096468 5.886044 7.868918 9.867013 26 27 28 29 30 26 H 0.000000 27 H 2.474387 0.000000 28 H 4.288385 2.475232 0.000000 29 H 5.943437 5.642621 5.078782 0.000000 30 H 8.243782 8.019699 7.439173 2.476455 0.000000 31 H 10.149398 9.805758 8.700337 4.282348 2.474214 32 H 10.278135 9.783476 8.167571 4.950385 4.290719 33 H 8.534550 7.949495 6.097157 4.285857 4.957276 34 H 8.475429 6.238307 4.298266 7.837097 9.572287 35 H 8.310377 6.332307 4.213124 8.243240 10.154634 36 H 6.963969 4.783330 2.963047 7.388496 9.446250 37 H 8.768453 7.406639 5.252670 4.933905 5.844507 38 H 9.093005 7.953569 5.636053 5.851746 6.899497 39 H 10.243569 8.788419 6.460284 6.684871 7.426464 31 32 33 34 35 31 H 0.000000 32 H 2.473744 0.000000 33 H 4.290322 2.483921 0.000000 34 H 10.142513 9.170900 7.355682 0.000000 35 H 10.621232 9.358572 7.250381 1.761824 0.000000 36 H 10.304838 9.419753 7.363216 1.762784 1.762861 37 H 5.537418 4.181446 2.796704 5.035142 5.358819 38 H 6.340824 4.429248 2.523341 5.526348 5.282971 39 H 6.707916 4.951773 3.775516 5.211414 5.364569 36 37 38 39 36 H 0.000000 37 H 5.541625 0.000000 38 H 5.860880 1.773929 0.000000 39 H 6.060538 1.774322 1.773885 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2850608 0.2153507 0.1505271 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2049.5488345327 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2049.5172504287 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46797624 A.U. after 5 cycles Convg = 0.4156D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.15678208D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035119 -0.000010429 -0.000019862 2 16 0.000165606 -0.000003047 -0.000071787 3 7 0.000060589 -0.000015819 -0.000088161 4 6 0.000046335 0.000039099 -0.000033528 5 6 0.000045105 0.000063652 -0.000038769 6 13 -0.000148055 -0.000087347 -0.000000098 7 8 0.000042517 -0.000009002 0.000014586 8 6 0.000028545 -0.000009854 -0.000020099 9 6 -0.000003267 -0.000016950 -0.000008163 10 6 -0.000030463 -0.000025613 0.000006035 11 6 -0.000021974 -0.000026290 0.000005339 12 6 0.000013711 -0.000018254 -0.000008696 13 6 0.000049657 0.000200491 0.000071761 14 6 0.000051462 0.000254961 0.000093747 15 6 0.000053227 0.000170379 -0.000000622 16 6 0.000048571 0.000027617 -0.000117498 17 6 0.000046329 -0.000023517 -0.000136376 18 6 -0.000122359 0.000115634 -0.000044653 19 8 -0.000243206 -0.000213837 0.000039128 20 6 0.000110944 -0.000109485 0.000053339 21 7 0.000060534 -0.000104548 0.000037337 22 6 -0.000222879 -0.000224620 0.000217573 23 1 0.000003661 0.000006777 0.000001186 24 1 0.000003803 -0.000000425 -0.000002557 25 1 -0.000000745 -0.000001397 -0.000000719 26 1 -0.000004948 -0.000002741 0.000001490 27 1 -0.000003572 -0.000002690 0.000001565 28 1 0.000001726 -0.000001540 -0.000000710 29 1 0.000004047 0.000023236 0.000011858 30 1 0.000004827 0.000031627 0.000014921 31 1 0.000004825 0.000018155 0.000001442 32 1 0.000004341 -0.000003567 -0.000015895 33 1 0.000003931 -0.000010545 -0.000017811 34 1 -0.000014383 0.000009225 -0.000004208 35 1 -0.000015625 0.000012802 -0.000005154 36 1 -0.000004261 0.000015335 -0.000004292 37 1 -0.000004795 -0.000026096 0.000017396 38 1 -0.000028714 -0.000012112 0.000019106 39 1 -0.000020166 -0.000029267 0.000031849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254961 RMS 0.000073126 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000124 Magnitude of corrector gradient = 0.0007902335 Magnitude of analytic gradient = 0.0007909811 Magnitude of difference = 0.0000120478 Angle between gradients (degrees)= 0.8714 Pt107 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17233 NET REACTION COORDINATE UP TO THIS POINT = 11.37295 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.887882 -1.398240 -0.627646 2 16 0 1.219579 -0.024607 -1.573840 3 7 0 -0.451349 -0.016471 -1.292638 4 6 0 -0.967812 -0.751900 -0.380761 5 6 0 -2.397407 -0.743080 -0.101901 6 13 0 1.187579 2.482741 0.440369 7 8 0 1.753842 1.221636 -0.867717 8 6 0 1.823696 -2.651420 -1.230021 9 6 0 2.327810 -3.750654 -0.550372 10 6 0 2.896445 -3.584703 0.708514 11 6 0 2.962820 -2.324961 1.291276 12 6 0 2.457192 -1.216231 0.624336 13 6 0 -2.876418 -1.556841 0.926538 14 6 0 -4.233202 -1.588398 1.212420 15 6 0 -5.110042 -0.802209 0.475355 16 6 0 -4.634970 0.021431 -0.543573 17 6 0 -3.282967 0.053191 -0.835188 18 6 0 2.847004 3.274895 1.073151 19 8 0 -0.024463 3.472151 -0.271174 20 6 0 -0.115561 0.519525 2.404522 21 7 0 0.383664 1.282915 1.670480 22 6 0 -1.365556 3.234268 -0.564319 23 1 0 -0.365862 -1.430557 0.229701 24 1 0 1.385538 -2.768214 -2.216117 25 1 0 2.284171 -4.732429 -1.006054 26 1 0 3.295398 -4.443752 1.235129 27 1 0 3.407528 -2.199315 2.270796 28 1 0 2.499371 -0.233059 1.072600 29 1 0 -2.180050 -2.146896 1.512189 30 1 0 -4.604527 -2.217810 2.012052 31 1 0 -6.170973 -0.824904 0.697591 32 1 0 -5.323840 0.638131 -1.108389 33 1 0 -2.894134 0.688130 -1.621806 34 1 0 2.668059 3.988139 1.884311 35 1 0 3.364168 3.816943 0.274901 36 1 0 3.542746 2.519197 1.454595 37 1 0 -1.845513 2.568582 0.169775 38 1 0 -1.483665 2.770754 -1.555095 39 1 0 -1.920993 4.179655 -0.569931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796880 0.000000 3 N 2.797052 1.694444 0.000000 4 C 2.938314 2.595587 1.280277 0.000000 5 C 4.366846 3.970567 2.394360 1.456566 0.000000 6 Al 4.085718 3.216342 3.454774 3.972766 4.853051 7 O 2.634264 1.528780 2.564436 3.396965 4.656120 8 C 1.391919 2.717226 3.481768 3.481657 4.767822 9 C 2.394444 4.019837 4.713683 4.458970 5.619102 10 C 2.753752 4.549209 5.286267 4.913632 6.062711 11 C 2.386749 4.066867 4.864390 4.551933 5.759802 12 C 1.387336 2.789915 3.684267 3.599510 4.931372 13 C 5.013900 5.037541 3.630212 2.449436 1.396189 14 C 6.394503 6.319929 4.800904 3.728368 2.410839 15 C 7.109346 6.698356 5.044463 4.230075 2.774006 16 C 6.676086 5.944688 4.250320 3.751346 2.405460 17 C 5.374700 4.563396 2.869177 2.492914 1.398562 18 C 5.064663 4.532305 5.225819 5.734262 6.710344 19 O 5.244505 3.933433 3.660069 4.329494 4.840216 20 C 4.109215 4.231553 3.750871 3.178153 3.617063 21 N 3.838313 3.596384 3.341514 3.189757 3.870445 22 C 5.661183 4.280458 3.454493 4.010165 4.134954 23 H 2.411524 2.782638 2.079534 1.093427 2.170198 24 H 2.156946 2.822665 3.434975 3.601709 4.783488 25 H 3.378914 4.859972 5.459438 5.177934 6.216878 26 H 3.837470 5.632776 6.326811 5.866501 6.920307 27 H 3.369275 4.929269 5.688040 5.316894 6.437980 28 H 2.149977 2.947026 3.787877 3.795104 5.061424 29 H 4.656979 5.058178 3.923541 2.645524 2.150169 30 H 7.056278 7.182546 5.745934 4.593489 3.393376 31 H 8.187192 7.773039 6.109720 5.314232 3.858197 32 H 7.509118 6.593345 4.919718 4.629969 3.388919 33 H 5.311211 4.175276 2.563594 2.706399 2.145976 34 H 5.994304 5.491724 5.988373 6.388902 7.210299 35 H 5.494738 4.772276 5.631200 6.330109 7.357414 36 H 4.735041 4.586879 5.470804 5.866323 6.953456 37 H 5.505433 4.377170 3.280982 3.478369 3.368308 38 H 5.441323 3.888692 2.983821 3.748901 3.910720 39 H 6.754537 5.342925 4.504402 5.026388 4.967831 6 7 8 9 10 6 Al 0.000000 7 O 1.903189 0.000000 8 C 5.436401 3.890592 0.000000 9 C 6.413806 5.015358 1.387216 0.000000 10 C 6.309200 5.185648 2.404106 1.391287 0.000000 11 C 5.195144 4.324492 2.785879 2.414023 1.389593 12 C 3.915119 2.943488 2.428935 2.796423 2.410330 13 C 5.750709 5.690219 5.285822 5.837641 6.122557 14 C 6.823130 6.933106 6.616762 7.129492 7.420986 15 C 7.102968 7.280982 7.375948 8.066417 8.479415 16 C 6.397521 6.508646 7.023511 7.918899 8.443586 17 C 5.245526 5.170664 5.792134 6.784628 7.335014 18 C 1.944636 3.029496 6.439951 7.229366 6.869461 19 O 1.718799 2.929684 6.467859 7.601319 7.700044 20 C 3.067619 3.833429 5.198607 5.738980 5.365941 21 N 1.897112 2.885063 5.095644 5.835127 5.561758 22 C 2.844766 3.724698 6.727244 7.901283 8.141445 23 H 4.215622 3.568137 2.900940 3.639674 3.938560 24 H 5.888008 4.227615 1.085361 2.151225 3.391601 25 H 7.439982 5.979237 2.143081 1.083251 2.152184 26 H 7.283601 6.236584 3.384571 2.145839 1.083721 27 H 5.495478 4.928270 3.868933 3.395796 2.149705 28 H 3.081571 2.537081 3.406915 3.877750 3.394665 29 H 5.824368 5.699690 4.878959 5.210278 5.337040 30 H 7.623245 7.781498 7.212565 7.548040 7.735127 31 H 8.071863 8.333139 8.424166 9.074510 9.478116 32 H 6.942609 7.105771 7.869130 8.838584 9.418416 33 H 4.912594 4.738877 5.793445 6.936820 7.564278 34 H 2.557931 4.007866 7.382124 8.119875 7.666981 35 H 2.558323 3.261035 6.817446 7.682685 7.429075 36 H 2.564526 3.205773 6.074338 6.693803 6.183199 37 H 3.046349 3.980705 6.532300 7.607100 7.787126 38 H 3.346697 3.654273 6.359582 7.620077 8.043702 39 H 3.682858 4.726835 7.818056 8.996806 9.226451 11 12 13 14 15 11 C 0.000000 12 C 1.389155 0.000000 13 C 5.900825 5.353012 0.000000 14 C 7.234050 6.726494 1.386935 0.000000 15 C 8.255641 7.580016 2.400440 1.389319 0.000000 16 C 8.160799 7.293461 2.782925 2.415881 1.393661 17 C 7.013367 6.057316 2.420984 2.791140 2.405709 18 C 5.605299 4.530298 7.491643 8.590712 8.960732 19 O 6.706088 5.379728 5.904144 6.747124 6.685101 20 C 4.336687 3.577845 3.757401 4.776967 5.514844 21 N 4.451136 3.411696 4.387003 5.456162 5.996405 22 C 7.285815 5.986087 5.240237 5.885431 5.603146 23 H 3.606525 2.858550 2.608528 3.993366 4.791911 24 H 3.871188 3.409584 5.432124 6.687083 7.300805 25 H 3.396202 3.879659 6.360106 7.568535 8.503858 26 H 2.145468 3.390066 6.820615 8.051918 9.191818 27 H 1.083056 2.140192 6.458156 7.737838 8.816151 28 H 2.153755 1.081364 5.538307 6.869064 7.654006 29 H 5.150691 4.812321 1.084472 2.148770 3.386452 30 H 7.602350 7.266140 2.145130 1.083260 2.149630 31 H 9.275171 8.637346 3.382639 2.145444 1.084195 32 H 9.121789 8.184464 3.866355 3.396038 2.151403 33 H 7.201991 6.108063 3.396213 3.874083 3.395504 34 H 6.347740 5.358868 7.899706 8.898123 9.242913 35 H 6.238356 5.126164 8.261180 9.371056 9.653445 36 H 4.881481 3.977585 7.622243 8.797520 9.319946 37 H 6.951589 5.748452 4.319093 4.905980 4.702420 38 H 7.337532 6.014676 5.179415 5.849897 5.480821 39 H 8.344205 7.050558 6.004968 6.464791 6.006799 16 17 18 19 20 16 C 0.000000 17 C 1.383459 0.000000 18 C 8.317377 7.183152 0.000000 19 O 5.765279 4.756600 3.176703 0.000000 20 C 5.418894 4.554739 4.259272 3.985679 0.000000 21 N 5.628504 4.608121 3.223791 2.954546 1.170814 22 C 4.583865 3.724122 4.519803 1.393217 4.212639 23 H 4.575096 3.441657 5.759791 4.940038 2.931778 24 H 6.842955 5.626920 7.033799 6.686782 5.866245 25 H 8.407591 7.343323 8.291991 8.554822 6.706249 26 H 9.273207 8.233080 7.733356 8.715041 6.134839 27 H 8.805348 7.712564 5.631652 7.099697 4.452205 28 H 7.319536 6.095657 3.525136 4.680175 3.029566 29 H 3.867096 3.401028 7.406743 6.276992 3.488291 30 H 3.397992 3.874370 9.304657 7.652827 5.272366 31 H 2.148506 3.385416 9.913289 7.561929 6.433437 32 H 1.083456 2.140550 8.858574 6.067619 6.283373 33 H 2.153505 1.083100 6.849439 4.220188 4.894916 34 H 8.658153 7.635064 1.094860 3.487410 4.477772 35 H 8.891683 7.718973 1.094751 3.449623 5.245643 36 H 8.781033 7.610168 1.095735 4.075706 4.276010 37 H 3.844205 3.066499 4.830599 2.080168 3.490767 38 H 4.302636 3.337799 5.090829 2.066321 4.755871 39 H 4.965601 4.353509 5.123681 2.046129 5.050099 21 22 23 24 25 21 N 0.000000 22 C 3.444107 0.000000 23 H 3.162367 4.836367 0.000000 24 H 5.702721 6.806375 3.292226 0.000000 25 H 6.852746 8.774047 4.410456 2.475871 0.000000 26 H 6.439133 9.160485 4.847169 4.285567 2.475644 27 H 4.650813 7.768142 4.358386 4.954238 4.291427 28 H 2.670553 5.444219 3.217770 4.299220 4.960993 29 H 4.285008 5.825136 2.334352 5.196125 5.740714 30 H 6.103588 6.844982 4.665064 7.352634 7.930096 31 H 6.953609 6.415710 5.855344 8.328686 9.468930 32 H 6.380710 4.764867 5.536380 7.605656 9.313175 33 H 4.683681 3.152403 3.782734 5.533093 7.521733 34 H 3.547171 4.778510 6.426872 8.006664 9.195101 35 H 4.153595 4.838811 6.438279 7.313306 8.712004 36 H 3.399235 5.355256 5.690180 6.788548 7.760470 37 H 2.978973 1.101087 4.264513 6.679339 8.470043 38 H 4.013093 1.100196 4.699575 6.272914 8.414024 39 H 4.326891 1.096494 5.876421 7.868670 9.864018 26 27 28 29 30 26 H 0.000000 27 H 2.474404 0.000000 28 H 4.288358 2.475194 0.000000 29 H 5.944143 5.639083 5.074742 0.000000 30 H 8.244224 8.016253 7.435535 2.476485 0.000000 31 H 10.148753 9.803655 8.698608 4.282371 2.474217 32 H 10.276618 9.782984 8.168128 4.950476 4.290799 33 H 8.532795 7.949882 6.099042 4.285932 4.957303 34 H 8.480081 6.243458 4.301841 7.828237 9.561413 35 H 8.316601 6.338836 4.217429 8.236299 10.145740 36 H 6.970797 4.790493 2.968074 7.384182 9.440765 37 H 8.759952 7.398754 5.248076 4.914236 5.823717 38 H 9.092519 7.953792 5.638462 5.837505 6.881140 39 H 10.238756 8.783742 6.458295 6.665402 7.402402 31 32 33 34 35 31 H 0.000000 32 H 2.473797 0.000000 33 H 4.290286 2.483862 0.000000 34 H 10.134208 9.167838 7.356691 0.000000 35 H 10.613404 9.354134 7.249367 1.761839 0.000000 36 H 10.301088 9.419323 7.365492 1.762817 1.762871 37 H 5.523037 4.178409 2.800976 5.032604 5.358194 38 H 6.322516 4.415266 2.516186 5.527057 5.286293 39 H 6.686895 4.940820 3.774148 5.207627 5.364534 36 37 38 39 36 H 0.000000 37 H 5.539543 0.000000 38 H 5.863986 1.773975 0.000000 39 H 6.058735 1.774379 1.773924 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2853406 0.2153576 0.1506550 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2049.8861498828 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2049.8545361082 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46801543 A.U. after 9 cycles Convg = 0.5210D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.15047474D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034449 -0.000011134 -0.000018434 2 16 0.000160870 -0.000001363 -0.000065236 3 7 0.000056993 -0.000018204 -0.000081248 4 6 0.000046338 0.000037601 -0.000033594 5 6 0.000036489 0.000055334 -0.000032662 6 13 -0.000150017 -0.000080003 0.000004398 7 8 0.000040379 -0.000008464 0.000018102 8 6 0.000023439 -0.000011267 -0.000018699 9 6 -0.000006863 -0.000017600 -0.000008340 10 6 -0.000028521 -0.000026861 0.000001977 11 6 -0.000015722 -0.000026735 0.000001241 12 6 0.000017820 -0.000019115 -0.000011112 13 6 0.000053855 0.000208168 0.000064333 14 6 0.000045252 0.000257419 0.000092058 15 6 0.000059044 0.000173374 -0.000005485 16 6 0.000039722 0.000013198 -0.000109405 17 6 0.000047716 -0.000034065 -0.000135081 18 6 -0.000119904 0.000113379 -0.000043150 19 8 -0.000257147 -0.000213826 0.000043431 20 6 0.000111902 -0.000097151 0.000050016 21 7 0.000056899 -0.000104339 0.000043223 22 6 -0.000200052 -0.000217929 0.000210450 23 1 0.000002500 0.000008093 -0.000000054 24 1 0.000003203 -0.000000624 -0.000001777 25 1 -0.000001308 -0.000001568 -0.000000684 26 1 -0.000004965 -0.000002222 0.000000474 27 1 -0.000002983 -0.000002684 0.000000257 28 1 0.000002455 -0.000001787 -0.000001306 29 1 0.000000657 0.000026430 0.000006047 30 1 0.000008449 0.000040337 0.000004489 31 1 0.000005771 0.000018994 0.000000178 32 1 0.000006346 -0.000008670 -0.000011002 33 1 -0.000007866 -0.000031446 -0.000011618 34 1 -0.000013847 0.000008087 -0.000004555 35 1 -0.000017000 0.000010404 -0.000002981 36 1 -0.000008053 0.000019160 -0.000005834 37 1 0.000004032 -0.000019582 -0.000001370 38 1 -0.000020377 0.000001578 0.000027422 39 1 -0.000009954 -0.000034915 0.000035533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257419 RMS 0.000072133 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.887876 -1.398249 -0.627647 2 16 0 1.219573 -0.024600 -1.573819 3 7 0 -0.451360 -0.016469 -1.292622 4 6 0 -0.967825 -0.751921 -0.380771 5 6 0 -2.397424 -0.743122 -0.101926 6 13 0 1.187573 2.482746 0.440410 7 8 0 1.753831 1.221636 -0.867683 8 6 0 1.823636 -2.651433 -1.230011 9 6 0 2.327761 -3.750672 -0.550380 10 6 0 2.896464 -3.584723 0.708473 11 6 0 2.962893 -2.324978 1.291224 12 6 0 2.457250 -1.216243 0.624304 13 6 0 -2.876419 -1.556779 0.926574 14 6 0 -4.233198 -1.588304 1.212474 15 6 0 -5.110053 -0.802180 0.475381 16 6 0 -4.635003 0.021330 -0.543633 17 6 0 -3.283011 0.053036 -0.835283 18 6 0 2.846982 3.274921 1.073167 19 8 0 -0.024444 3.472175 -0.271088 20 6 0 -0.115565 0.519563 2.404567 21 7 0 0.383670 1.282925 1.670511 22 6 0 -1.365450 3.234344 -0.564464 23 1 0 -0.365873 -1.430568 0.229695 24 1 0 1.385430 -2.768226 -2.216084 25 1 0 2.284079 -4.732450 -1.006052 26 1 0 3.295426 -4.443775 1.235073 27 1 0 3.407653 -2.199334 2.270719 28 1 0 2.499473 -0.233066 1.072555 29 1 0 -2.180052 -2.146793 1.512248 30 1 0 -4.604506 -2.217636 2.012150 31 1 0 -6.170977 -0.824840 0.697644 32 1 0 -5.323881 0.637960 -1.108500 33 1 0 -2.894235 0.687787 -1.622057 34 1 0 2.668029 3.988189 1.884302 35 1 0 3.364134 3.816943 0.274898 36 1 0 3.542728 2.519252 1.454636 37 1 0 -1.845407 2.568173 0.169157 38 1 0 -1.483422 2.771400 -1.555506 39 1 0 -1.920961 4.179682 -0.569545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796882 0.000000 3 N 2.797058 1.694448 0.000000 4 C 2.938319 2.595586 1.280272 0.000000 5 C 4.366849 3.970568 2.394358 1.456567 0.000000 6 Al 4.085743 3.216353 3.454791 3.972801 4.853098 7 O 2.634271 1.528779 2.564438 3.396972 4.656133 8 C 1.391919 2.717232 3.481747 3.481610 4.767765 9 C 2.394444 4.019841 4.713672 4.458942 5.619061 10 C 2.753749 4.549208 5.286278 4.913649 6.062730 11 C 2.386745 4.066864 4.864422 4.551991 5.759873 12 C 1.387334 2.789911 3.684301 3.599571 4.931442 13 C 5.013905 5.037528 3.630193 2.449424 1.396168 14 C 6.394506 6.319913 4.800882 3.728354 2.410818 15 C 7.109359 6.698359 5.044462 4.230080 2.774009 16 C 6.676093 5.944700 4.250328 3.751351 2.405463 17 C 5.374701 4.563411 2.869188 2.492914 1.398550 18 C 5.064699 4.532310 5.225827 5.734295 6.710389 19 O 5.244534 3.933462 3.660113 4.329548 4.840287 20 C 4.109270 4.231579 3.750906 3.178227 3.617149 21 N 3.838341 3.596391 3.341535 3.189811 3.870515 22 C 5.661187 4.280404 3.454499 4.010256 4.135111 23 H 2.411527 2.782633 2.079527 1.093425 2.170197 24 H 2.156947 2.822675 3.434930 3.601620 4.783377 25 H 3.378914 4.859978 5.459416 5.177883 6.216804 26 H 3.837466 5.632774 6.326822 5.866519 6.920328 27 H 3.369270 4.929263 5.688082 5.316974 6.438084 28 H 2.149974 2.947015 3.787927 3.795197 5.061538 29 H 4.656984 5.058158 3.923513 2.645503 2.150140 30 H 7.056270 7.182512 5.745893 4.593457 3.393335 31 H 8.187204 7.773040 6.109717 5.314234 3.858197 32 H 7.509115 6.593352 4.919720 4.629966 3.388912 33 H 5.311213 4.175313 2.563619 2.706400 2.145954 34 H 5.994351 5.491731 5.988382 6.388946 7.210356 35 H 5.494739 4.772248 5.631178 6.330109 7.357428 36 H 4.735108 4.586913 5.470836 5.866376 6.953515 37 H 5.504980 4.376589 3.280326 3.477871 3.367919 38 H 5.441741 3.888975 2.984372 3.749617 3.911542 39 H 6.754549 5.342986 4.504470 5.026411 4.967865 6 7 8 9 10 6 Al 0.000000 7 O 1.903196 0.000000 8 C 5.436422 3.890606 0.000000 9 C 6.413829 5.015369 1.387215 0.000000 10 C 6.309227 5.185649 2.404103 1.391285 0.000000 11 C 5.195176 4.324486 2.785877 2.414022 1.389593 12 C 3.915152 2.943480 2.428935 2.796423 2.410330 13 C 5.750665 5.690181 5.285797 5.837641 6.122606 14 C 6.823070 6.933060 6.616737 7.129493 7.421036 15 C 7.102961 7.280972 7.375916 8.066404 8.479457 16 C 6.397602 6.508682 7.023446 7.918846 8.443600 17 C 5.245666 5.170730 5.792047 6.784550 7.335010 18 C 1.944624 3.029498 6.439996 7.229416 6.869510 19 O 1.718775 2.929695 6.467883 7.601342 7.700068 20 C 3.067600 3.833427 5.198642 5.739030 5.366024 21 N 1.897097 2.885052 5.095656 5.835148 5.561802 22 C 2.844749 3.724627 6.727228 7.901294 8.141495 23 H 4.215640 3.568132 2.900897 3.639652 3.938585 24 H 5.888023 4.227636 1.085360 2.151223 3.391597 25 H 7.440002 5.979251 2.143081 1.083251 2.152183 26 H 7.283627 6.236583 3.384567 2.145835 1.083720 27 H 5.495513 4.928258 3.868930 3.395794 2.149704 28 H 3.081611 2.537057 3.406914 3.877751 3.394666 29 H 5.824291 5.699633 4.878951 5.210301 5.337106 30 H 7.623132 7.781419 7.212545 7.548052 7.735183 31 H 8.071837 8.333120 8.424140 9.074503 9.478162 32 H 6.942722 7.105820 7.869045 8.838507 9.418413 33 H 4.912923 4.739050 5.793306 6.936689 7.564252 34 H 2.557916 4.007867 7.382177 8.119941 7.667056 35 H 2.558299 3.261010 6.817461 7.682705 7.429088 36 H 2.564515 3.205795 6.074421 6.693892 6.183278 37 H 3.046284 3.980290 6.531756 7.606633 7.786804 38 H 3.346822 3.654405 6.360008 7.620552 8.044208 39 H 3.682742 4.726840 7.818079 8.996806 9.226423 11 12 13 14 15 11 C 0.000000 12 C 1.389155 0.000000 13 C 5.900904 5.353070 0.000000 14 C 7.234128 6.726549 1.386932 0.000000 15 C 8.255724 7.580086 2.400441 1.389307 0.000000 16 C 8.160876 7.293540 2.782904 2.415839 1.393639 17 C 7.013437 6.057397 2.420942 2.791086 2.405684 18 C 5.605342 4.530334 7.491604 8.590652 8.960720 19 O 6.706116 5.379758 5.904111 6.747074 6.685113 20 C 4.336802 3.577951 3.757389 4.776933 5.514860 21 N 4.451204 3.411763 4.386974 5.456118 5.996415 22 C 7.285890 5.986145 5.240331 5.885526 5.603289 23 H 3.606591 2.858615 2.608526 3.993361 4.791918 24 H 3.871185 3.409583 5.432058 6.687017 7.300727 25 H 3.396202 3.879660 6.360084 7.568514 8.503814 26 H 2.145467 3.390065 6.820674 8.051981 9.191867 27 H 1.083055 2.140191 6.458263 7.737948 8.816269 28 H 2.153757 1.081364 5.538388 6.869141 7.654109 29 H 5.150775 4.812373 1.084462 2.148763 3.386442 30 H 7.602420 7.266176 2.145109 1.083241 2.149595 31 H 9.275254 8.637412 3.382641 2.145441 1.084193 32 H 9.121859 8.184539 3.866326 3.395992 2.151372 33 H 7.202077 6.108180 3.396161 3.874012 3.395452 34 H 6.347816 5.358930 7.899672 8.898065 9.242903 35 H 6.238358 5.126157 8.261118 9.370976 9.653411 36 H 4.881545 3.977642 7.622225 8.797481 9.319950 37 H 6.951382 5.748201 4.318783 4.905747 4.702229 38 H 7.338028 6.015128 5.180182 5.850640 5.481553 39 H 8.344165 7.050533 6.004852 6.464649 6.006756 16 17 18 19 20 16 C 0.000000 17 C 1.383455 0.000000 18 C 8.317452 7.183282 0.000000 19 O 5.765403 4.756794 3.176637 0.000000 20 C 5.418989 4.554887 4.259262 3.985643 0.000000 21 N 5.628600 4.608273 3.223783 2.954518 1.170810 22 C 4.584089 3.724393 4.519742 1.393173 4.212766 23 H 4.575097 3.441649 5.759819 4.940066 2.931848 24 H 6.842830 5.626763 7.033842 6.686805 5.866256 25 H 8.407494 7.343195 8.292045 8.554842 6.706285 26 H 9.273223 8.233074 7.733407 8.715063 6.134924 27 H 8.805467 7.712678 5.631692 7.099725 4.452345 28 H 7.319667 6.095803 3.525158 4.680208 3.029708 29 H 3.867065 3.400981 7.406676 6.276921 3.488237 30 H 3.397930 3.874297 9.304545 7.652718 5.272271 31 H 2.148484 3.385392 9.913256 7.561920 6.433430 32 H 1.083448 2.140546 8.858682 6.067789 6.283488 33 H 2.153471 1.083083 6.849750 4.220620 4.895203 34 H 8.658240 7.635211 1.094858 3.487318 4.477772 35 H 8.891730 7.719070 1.094746 3.449555 5.245618 36 H 8.781114 7.610299 1.095726 4.075647 4.276006 37 H 3.843998 3.066189 4.830657 2.080130 3.490876 38 H 4.303398 3.338674 5.090762 2.066260 4.756467 39 H 4.965741 4.353734 5.123513 2.046074 5.049878 21 22 23 24 25 21 N 0.000000 22 C 3.444208 0.000000 23 H 3.162406 4.836449 0.000000 24 H 5.702716 6.806323 3.292146 0.000000 25 H 6.852757 8.774045 4.410413 2.475869 0.000000 26 H 6.439179 9.160546 4.847196 4.285561 2.475641 27 H 4.650898 7.768245 4.358472 4.954234 4.291425 28 H 2.670656 5.444299 3.217861 4.299218 4.960993 29 H 4.284937 5.825199 2.334345 5.196085 5.740724 30 H 6.103487 6.845035 4.665044 7.352581 7.930097 31 H 6.953599 6.415838 5.855349 8.328616 9.468894 32 H 6.380832 4.765119 5.536372 7.605504 9.313047 33 H 4.684000 3.152878 3.782727 5.532849 7.521527 34 H 3.547176 4.778461 6.426914 8.006708 9.195168 35 H 4.153571 4.838690 6.438274 7.313324 8.712030 36 H 3.399228 5.355215 5.690230 6.788633 7.760565 37 H 2.979045 1.101064 4.264107 6.678685 8.469525 38 H 4.013573 1.100181 4.700254 6.273287 8.414495 39 H 4.326705 1.096486 5.876392 7.868718 9.864025 26 27 28 29 30 26 H 0.000000 27 H 2.474404 0.000000 28 H 4.288359 2.475197 0.000000 29 H 5.944225 5.639192 5.074804 0.000000 30 H 8.244299 8.016351 7.435582 2.476469 0.000000 31 H 10.148808 9.803773 8.698704 4.282362 2.474195 32 H 10.276615 9.783100 8.168265 4.950438 4.290733 33 H 8.532761 7.950029 6.099261 4.285880 4.957214 34 H 8.480162 6.243541 4.301900 7.828175 9.561296 35 H 8.316617 6.338831 4.217401 8.236212 10.145611 36 H 6.970876 4.790542 2.968101 7.384139 9.440675 37 H 8.759666 7.398671 5.247957 4.913938 5.823506 38 H 9.093045 7.954295 5.638880 5.838239 6.881847 39 H 10.238718 8.783682 6.458256 6.665229 7.402178 31 32 33 34 35 31 H 0.000000 32 H 2.473764 0.000000 33 H 4.290231 2.483828 0.000000 34 H 10.134172 9.167962 7.357037 0.000000 35 H 10.613350 9.354215 7.249637 1.761837 0.000000 36 H 10.301070 9.419430 7.365785 1.762806 1.762861 37 H 5.522896 4.178266 2.800774 5.032820 5.358165 38 H 6.323195 4.415938 2.517194 5.526970 5.286051 39 H 6.686825 4.941065 3.774701 5.207386 5.364411 36 37 38 39 36 H 0.000000 37 H 5.539571 0.000000 38 H 5.864018 1.773921 0.000000 39 H 6.058567 1.774359 1.773927 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2853371 0.2153564 0.1506540 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2049.8835661465 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2049.8519531600 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46801546 A.U. after 5 cycles Convg = 0.8597D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.15075954D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033646 -0.000010625 -0.000019380 2 16 0.000159982 -0.000001199 -0.000065695 3 7 0.000058378 -0.000014856 -0.000085056 4 6 0.000044280 0.000036573 -0.000032817 5 6 0.000042387 0.000059087 -0.000039204 6 13 -0.000144883 -0.000083544 0.000006722 7 8 0.000040200 -0.000008532 0.000018098 8 6 0.000023304 -0.000010412 -0.000018977 9 6 -0.000006931 -0.000017768 -0.000008939 10 6 -0.000028314 -0.000026449 0.000002839 11 6 -0.000015989 -0.000027109 0.000001276 12 6 0.000017818 -0.000018773 -0.000010654 13 6 0.000048444 0.000201396 0.000072418 14 6 0.000049836 0.000255547 0.000095020 15 6 0.000051361 0.000169411 0.000000487 16 6 0.000044381 0.000019127 -0.000118413 17 6 0.000042856 -0.000033165 -0.000142437 18 6 -0.000121056 0.000115030 -0.000042268 19 8 -0.000232261 -0.000205906 0.000046503 20 6 0.000108084 -0.000104137 0.000055257 21 7 0.000059593 -0.000100816 0.000038957 22 6 -0.000213841 -0.000214656 0.000201797 23 1 0.000003405 0.000006548 0.000001249 24 1 0.000002913 -0.000000432 -0.000002318 25 1 -0.000001302 -0.000001455 -0.000000736 26 1 -0.000004570 -0.000002788 0.000001087 27 1 -0.000002622 -0.000002716 0.000001118 28 1 0.000002282 -0.000001523 -0.000000869 29 1 0.000003920 0.000023251 0.000011754 30 1 0.000004963 0.000032229 0.000014547 31 1 0.000004718 0.000017957 0.000001607 32 1 0.000004151 -0.000005109 -0.000015506 33 1 0.000002513 -0.000013731 -0.000015525 34 1 -0.000014073 0.000009140 -0.000004095 35 1 -0.000015273 0.000012377 -0.000004999 36 1 -0.000004125 0.000015212 -0.000003939 37 1 -0.000003405 -0.000027637 0.000012076 38 1 -0.000027272 -0.000007408 0.000016240 39 1 -0.000017497 -0.000032139 0.000032776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255547 RMS 0.000071271 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000123 Magnitude of corrector gradient = 0.0007707873 Magnitude of analytic gradient = 0.0007709148 Magnitude of difference = 0.0000195437 Angle between gradients (degrees)= 1.4527 Pt108 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.887869 -1.398254 -0.627646 2 16 0 1.219566 -0.024593 -1.573803 3 7 0 -0.451368 -0.016467 -1.292614 4 6 0 -0.967836 -0.751933 -0.380776 5 6 0 -2.397438 -0.743148 -0.101944 6 13 0 1.187576 2.482752 0.440441 7 8 0 1.753822 1.221636 -0.867655 8 6 0 1.823590 -2.651439 -1.230004 9 6 0 2.327724 -3.750683 -0.550389 10 6 0 2.896479 -3.584736 0.708442 11 6 0 2.962947 -2.324991 1.291187 12 6 0 2.457291 -1.216251 0.624284 13 6 0 -2.876423 -1.556743 0.926607 14 6 0 -4.233199 -1.588246 1.212524 15 6 0 -5.110062 -0.802171 0.475389 16 6 0 -4.635023 0.021264 -0.543688 17 6 0 -3.283032 0.052960 -0.835346 18 6 0 2.846983 3.274935 1.073186 19 8 0 -0.024421 3.472205 -0.271051 20 6 0 -0.115569 0.519582 2.404599 21 7 0 0.383671 1.282932 1.670533 22 6 0 -1.365394 3.234357 -0.564573 23 1 0 -0.365883 -1.430575 0.229695 24 1 0 1.385345 -2.768229 -2.216061 25 1 0 2.284010 -4.732462 -1.006055 26 1 0 3.295451 -4.443792 1.235029 27 1 0 3.407747 -2.199350 2.270664 28 1 0 2.499542 -0.233073 1.072529 29 1 0 -2.180051 -2.146723 1.512310 30 1 0 -4.604498 -2.217522 2.012249 31 1 0 -6.170983 -0.824814 0.697667 32 1 0 -5.323908 0.637856 -1.108585 33 1 0 -2.894253 0.687693 -1.622127 34 1 0 2.668028 3.988220 1.884306 35 1 0 3.364131 3.816942 0.274904 36 1 0 3.542733 2.519279 1.454670 37 1 0 -1.845345 2.567936 0.168821 38 1 0 -1.483284 2.771679 -1.555749 39 1 0 -1.920969 4.179648 -0.569413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796883 0.000000 3 N 2.797061 1.694448 0.000000 4 C 2.938320 2.595586 1.280272 0.000000 5 C 4.366851 3.970568 2.394357 1.456567 0.000000 6 Al 4.085759 3.216361 3.454810 3.972830 4.853137 7 O 2.634274 1.528778 2.564440 3.396976 4.656141 8 C 1.391920 2.717235 3.481729 3.481576 4.767722 9 C 2.394444 4.019844 4.713664 4.458922 5.619033 10 C 2.753748 4.549210 5.286289 4.913665 6.062748 11 C 2.386745 4.066864 4.864449 4.552035 5.759928 12 C 1.387333 2.789911 3.684329 3.599615 4.931494 13 C 5.013911 5.037525 3.630190 2.449423 1.396166 14 C 6.394513 6.319911 4.800880 3.728353 2.410816 15 C 7.109363 6.698359 5.044462 4.230081 2.774009 16 C 6.676092 5.944700 4.250327 3.751351 2.405462 17 C 5.374698 4.563411 2.869187 2.492914 1.398550 18 C 5.064724 4.532320 5.225845 5.734328 6.710431 19 O 5.244557 3.933479 3.660151 4.329597 4.840352 20 C 4.109302 4.231595 3.750932 3.178273 3.617205 21 N 3.838359 3.596396 3.341552 3.189845 3.870561 22 C 5.661165 4.280341 3.454467 4.010279 4.135177 23 H 2.411530 2.782632 2.079527 1.093425 2.170198 24 H 2.156948 2.822679 3.434890 3.601553 4.783293 25 H 3.378915 4.859981 5.459398 5.177846 6.216752 26 H 3.837466 5.632776 6.326835 5.866538 6.920350 27 H 3.369270 4.929263 5.688119 5.317036 6.438165 28 H 2.149973 2.947011 3.787966 3.795262 5.061618 29 H 4.656994 5.058155 3.923510 2.645502 2.150139 30 H 7.056279 7.182509 5.745890 4.593455 3.393333 31 H 8.187209 7.773040 6.109717 5.314235 3.858198 32 H 7.509113 6.593354 4.919721 4.629966 3.388912 33 H 5.311201 4.175307 2.563612 2.706392 2.145946 34 H 5.994385 5.491742 5.988403 6.388987 7.210408 35 H 5.494744 4.772239 5.631178 6.330124 7.357453 36 H 4.735153 4.586942 5.470870 5.866423 6.953568 37 H 5.504717 4.376256 3.279954 3.477586 3.367699 38 H 5.441911 3.889069 2.984602 3.749945 3.911935 39 H 6.754526 5.342976 4.504456 5.026384 4.967844 6 7 8 9 10 6 Al 0.000000 7 O 1.903198 0.000000 8 C 5.436434 3.890614 0.000000 9 C 6.413844 5.015375 1.387215 0.000000 10 C 6.309246 5.185650 2.404103 1.391286 0.000000 11 C 5.195200 4.324483 2.785877 2.414023 1.389592 12 C 3.915175 2.943475 2.428935 2.796424 2.410330 13 C 5.750649 5.690161 5.285779 5.837640 6.122643 14 C 6.823044 6.933037 6.616722 7.129496 7.421077 15 C 7.102970 7.280966 7.375886 8.066388 8.479486 16 C 6.397663 6.508701 7.023393 7.918805 8.443612 17 C 5.245747 5.170759 5.791987 6.784503 7.335017 18 C 1.944621 3.029505 6.440026 7.229450 6.869541 19 O 1.718772 2.929700 6.467902 7.601364 7.700096 20 C 3.067595 3.833425 5.198659 5.739059 5.366079 21 N 1.897092 2.885043 5.095661 5.835162 5.561836 22 C 2.844753 3.724569 6.727185 7.901273 8.141509 23 H 4.215659 3.568130 2.900866 3.639636 3.938605 24 H 5.888031 4.227647 1.085360 2.151223 3.391597 25 H 7.440015 5.979259 2.143081 1.083251 2.152183 26 H 7.283647 6.236584 3.384567 2.145836 1.083720 27 H 5.495539 4.928252 3.868930 3.395795 2.149704 28 H 3.081638 2.537044 3.406914 3.877752 3.394667 29 H 5.824247 5.699600 4.878952 5.210322 5.337157 30 H 7.623075 7.781381 7.212545 7.548073 7.735234 31 H 8.071837 8.333110 8.424113 9.074491 9.478194 32 H 6.942806 7.105850 7.868986 8.838458 9.418420 33 H 4.913018 4.739084 5.793238 6.936631 7.564243 34 H 2.557913 4.007873 7.382214 8.119986 7.667106 35 H 2.558292 3.261004 6.817475 7.682720 7.429098 36 H 2.564519 3.205818 6.074476 6.693947 6.183325 37 H 3.046251 3.980051 6.531437 7.606360 7.786621 38 H 3.346901 3.654444 6.360168 7.620744 8.044433 39 H 3.682705 4.726824 7.818046 8.996772 9.226396 11 12 13 14 15 11 C 0.000000 12 C 1.389155 0.000000 13 C 5.900964 5.353116 0.000000 14 C 7.234190 6.726594 1.386932 0.000000 15 C 8.255785 7.580137 2.400441 1.389306 0.000000 16 C 8.160933 7.293595 2.782902 2.415836 1.393637 17 C 7.013490 6.057452 2.420940 2.791083 2.405684 18 C 5.605368 4.530356 7.491594 8.590630 8.960732 19 O 6.706149 5.379790 5.904119 6.747071 6.685149 20 C 4.336882 3.578023 3.757379 4.776908 5.514875 21 N 4.451256 3.411811 4.386957 5.456090 5.996426 22 C 7.285927 5.986169 5.240369 5.885565 5.603358 23 H 3.606640 2.858662 2.608528 3.993363 4.791920 24 H 3.871185 3.409584 5.432010 6.686972 7.300658 25 H 3.396203 3.879661 6.360067 7.568501 8.503774 26 H 2.145467 3.390065 6.820719 8.052032 9.191905 27 H 1.083055 2.140191 6.458346 7.738033 8.816360 28 H 2.153759 1.081364 5.538447 6.869199 7.654184 29 H 5.150836 4.812413 1.084462 2.148763 3.386442 30 H 7.602481 7.266214 2.145109 1.083241 2.149593 31 H 9.275316 8.637461 3.382641 2.145441 1.084193 32 H 9.121916 8.184596 3.866323 3.395986 2.151367 33 H 7.202115 6.108223 3.396153 3.874006 3.395450 34 H 6.347866 5.358972 7.899667 8.898044 9.242921 35 H 6.238359 5.126154 8.261097 9.370945 9.653411 36 H 4.881581 3.977676 7.622229 8.797471 9.319972 37 H 6.951267 5.748060 4.318603 4.905610 4.702125 38 H 7.338260 6.015336 5.180556 5.851010 5.481920 39 H 8.344148 7.050518 6.004760 6.464542 6.006700 16 17 18 19 20 16 C 0.000000 17 C 1.383456 0.000000 18 C 8.317516 7.183363 0.000000 19 O 5.765499 4.756912 3.176610 0.000000 20 C 5.419057 4.554975 4.259266 3.985648 0.000000 21 N 5.628665 4.608359 3.223788 2.954523 1.170810 22 C 4.584199 3.724505 4.519737 1.393175 4.212843 23 H 4.575097 3.441649 5.759845 4.940101 2.931889 24 H 6.842729 5.626653 7.033873 6.686817 5.866254 25 H 8.407420 7.343117 8.292080 8.554861 6.706303 26 H 9.273240 8.233084 7.733438 8.715092 6.134984 27 H 8.805558 7.712763 5.631715 7.099762 4.452447 28 H 7.319758 6.095897 3.525172 4.680243 3.029803 29 H 3.867063 3.400979 7.406638 6.276900 3.488187 30 H 3.397926 3.874294 9.304488 7.652683 5.272206 31 H 2.148483 3.385392 9.913257 7.561945 6.433433 32 H 1.083447 2.140547 8.858768 6.067913 6.283569 33 H 2.153472 1.083079 6.849841 4.220764 4.895290 34 H 8.658317 7.635306 1.094858 3.487279 4.477786 35 H 8.891779 7.719132 1.094746 3.449521 5.245617 36 H 8.781185 7.610385 1.095726 4.075631 4.276018 37 H 3.843893 3.066007 4.830700 2.080133 3.490928 38 H 4.303779 3.339088 5.090754 2.066269 4.756778 39 H 4.965774 4.353790 5.123475 2.046067 5.049782 21 22 23 24 25 21 N 0.000000 22 C 3.444269 0.000000 23 H 3.162431 4.836474 0.000000 24 H 5.702707 6.806248 3.292087 0.000000 25 H 6.852764 8.774011 4.410382 2.475868 0.000000 26 H 6.439215 9.160569 4.847219 4.285562 2.475642 27 H 4.650965 7.768309 4.358538 4.954234 4.291425 28 H 2.670728 5.444346 3.217925 4.299218 4.960995 29 H 4.284885 5.825215 2.334347 5.196063 5.740737 30 H 6.103424 6.845056 4.665045 7.352558 7.930109 31 H 6.953600 6.415902 5.855351 8.328552 9.468859 32 H 6.380916 4.765249 5.536372 7.605393 9.312961 33 H 4.684091 3.152987 3.782719 5.532731 7.521438 34 H 3.547192 4.778474 6.426951 8.006740 9.195214 35 H 4.153568 4.838650 6.438283 7.313342 8.712050 36 H 3.399238 5.355221 5.690271 6.788691 7.760625 37 H 2.979075 1.101062 4.263872 6.678299 8.469222 38 H 4.013825 1.100181 4.700568 6.273406 8.414678 39 H 4.326626 1.096477 5.876348 7.868682 9.863985 26 27 28 29 30 26 H 0.000000 27 H 2.474403 0.000000 28 H 4.288360 2.475199 0.000000 29 H 5.944286 5.639270 5.074846 0.000000 30 H 8.244365 8.016432 7.435624 2.476468 0.000000 31 H 10.148849 9.803864 8.698775 4.282362 2.474194 32 H 10.276625 9.783193 8.168363 4.950435 4.290727 33 H 8.532755 7.950097 6.099344 4.285871 4.957207 34 H 8.480215 6.243595 4.301939 7.828140 9.561237 35 H 8.316626 6.338827 4.217385 8.236166 10.145550 36 H 6.970921 4.790566 2.968117 7.384115 9.440633 37 H 8.759504 7.398631 5.247893 4.913756 5.823380 38 H 9.093282 7.954543 5.639085 5.838592 6.882203 39 H 10.238689 8.783670 6.458250 6.665108 7.402033 31 32 33 34 35 31 H 0.000000 32 H 2.473759 0.000000 33 H 4.290231 2.483835 0.000000 34 H 10.134176 9.168063 7.357141 0.000000 35 H 10.613342 9.354285 7.249710 1.761837 0.000000 36 H 10.301082 9.419520 7.365879 1.762806 1.762860 37 H 5.522823 4.178202 2.800538 5.032955 5.358163 38 H 6.323541 4.416283 2.517586 5.526965 5.285953 39 H 6.686759 4.941153 3.774816 5.207329 5.364393 36 37 38 39 36 H 0.000000 37 H 5.539599 0.000000 38 H 5.864058 1.773905 0.000000 39 H 6.058529 1.774352 1.773923 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2853347 0.2153553 0.1506534 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2049.8799411858 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2049.8483284959 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46801545 A.U. after 5 cycles Convg = 0.2880D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.15091378D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033586 -0.000010551 -0.000019281 2 16 0.000160205 -0.000000980 -0.000065842 3 7 0.000058366 -0.000015050 -0.000085057 4 6 0.000044186 0.000036804 -0.000032700 5 6 0.000042918 0.000059919 -0.000038784 6 13 -0.000144275 -0.000083614 0.000006635 7 8 0.000040376 -0.000008777 0.000017825 8 6 0.000023328 -0.000010136 -0.000018944 9 6 -0.000006867 -0.000017381 -0.000008960 10 6 -0.000028314 -0.000026324 0.000002829 11 6 -0.000016193 -0.000026948 0.000001476 12 6 0.000017457 -0.000018656 -0.000010625 13 6 0.000048132 0.000200077 0.000073175 14 6 0.000049867 0.000254880 0.000095432 15 6 0.000051316 0.000167825 0.000000431 16 6 0.000044963 0.000020623 -0.000118863 17 6 0.000042735 -0.000031944 -0.000139043 18 6 -0.000120121 0.000114630 -0.000041978 19 8 -0.000234798 -0.000206410 0.000044142 20 6 0.000108082 -0.000104669 0.000054986 21 7 0.000059342 -0.000101323 0.000039290 22 6 -0.000210278 -0.000219121 0.000202267 23 1 0.000003451 0.000006581 0.000001127 24 1 0.000002990 -0.000000439 -0.000002296 25 1 -0.000001304 -0.000001473 -0.000000734 26 1 -0.000004610 -0.000002818 0.000001080 27 1 -0.000002700 -0.000002754 0.000001039 28 1 0.000002299 -0.000001608 -0.000000933 29 1 0.000003821 0.000023416 0.000011833 30 1 0.000004944 0.000032154 0.000014681 31 1 0.000004631 0.000017964 0.000001562 32 1 0.000004063 -0.000004520 -0.000016063 33 1 0.000003581 -0.000011691 -0.000018892 34 1 -0.000014096 0.000009293 -0.000004041 35 1 -0.000015273 0.000012501 -0.000005003 36 1 -0.000004147 0.000015165 -0.000003908 37 1 -0.000004129 -0.000027880 0.000014543 38 1 -0.000026620 -0.000009560 0.000015203 39 1 -0.000020911 -0.000027202 0.000032392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254880 RMS 0.000071242 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000084 Magnitude of corrector gradient = 0.0007703526 Magnitude of analytic gradient = 0.0007705999 Magnitude of difference = 0.0000099083 Angle between gradients (degrees)= 0.7366 Pt108 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17238 NET REACTION COORDINATE UP TO THIS POINT = 11.54533 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.888998 -1.398602 -0.628281 2 16 0 1.221578 -0.024608 -1.574637 3 7 0 -0.449700 -0.016905 -1.295035 4 6 0 -0.966343 -0.750673 -0.381874 5 6 0 -2.395970 -0.741105 -0.103241 6 13 0 1.185424 2.481513 0.440511 7 8 0 1.754842 1.221418 -0.867228 8 6 0 1.824402 -2.651775 -1.230642 9 6 0 2.327527 -3.751260 -0.550675 10 6 0 2.895520 -3.585608 0.708549 11 6 0 2.962369 -2.325883 1.291264 12 6 0 2.457843 -1.216871 0.623942 13 6 0 -2.874832 -1.550101 0.929029 14 6 0 -4.231510 -1.579771 1.215644 15 6 0 -5.108371 -0.796584 0.475419 16 6 0 -4.633487 0.022041 -0.547630 17 6 0 -3.281608 0.051951 -0.839928 18 6 0 2.842958 3.278760 1.071763 19 8 0 -0.030394 3.466966 -0.269977 20 6 0 -0.111950 0.516095 2.406402 21 7 0 0.385369 1.280035 1.671641 22 6 0 -1.372257 3.226924 -0.557746 23 1 0 -0.364480 -1.427977 0.230166 24 1 0 1.386622 -2.768391 -2.216926 25 1 0 2.283549 -4.733031 -1.006333 26 1 0 3.293590 -4.444888 1.235455 27 1 0 3.406572 -2.200438 2.271037 28 1 0 2.500410 -0.233707 1.072159 29 1 0 -2.178444 -2.137689 1.517120 30 1 0 -4.602725 -2.205266 2.018398 31 1 0 -6.169196 -0.817745 0.698320 32 1 0 -5.322363 0.636344 -1.115047 33 1 0 -2.892986 0.682846 -1.629872 34 1 0 2.662440 3.991873 1.882690 35 1 0 3.358044 3.821909 0.272918 36 1 0 3.541106 2.525241 1.453110 37 1 0 -1.847023 2.556478 0.175415 38 1 0 -1.493519 2.767651 -1.550082 39 1 0 -1.930289 4.170838 -0.556394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796914 0.000000 3 N 2.796991 1.694523 0.000000 4 C 2.938282 2.595544 1.280311 0.000000 5 C 4.366798 3.970520 2.394327 1.456558 0.000000 6 Al 4.085661 3.216018 3.453671 3.969061 4.848435 7 O 2.634312 1.528849 2.564463 3.395520 4.654504 8 C 1.391924 2.717303 3.481124 3.481789 4.767938 9 C 2.394437 4.019895 4.713011 4.458878 5.618955 10 C 2.753760 4.549257 5.285876 4.913234 6.062184 11 C 2.386760 4.066891 4.864415 4.551423 5.759163 12 C 1.387325 2.789908 3.684589 3.599174 4.930988 13 C 5.014204 5.037464 3.630208 2.449465 1.396197 14 C 6.394803 6.319840 4.800848 3.728376 2.410815 15 C 7.109413 6.698278 5.044365 4.230066 2.773994 16 C 6.675893 5.944636 4.250200 3.751334 2.405484 17 C 5.374390 4.563369 2.869070 2.492883 1.398570 18 C 5.067337 4.532609 5.225394 5.732379 6.707184 19 O 5.242729 3.932005 3.655670 4.321690 4.830281 20 C 4.108426 4.233123 3.754837 3.179493 3.618786 21 N 3.837400 3.597173 3.343734 3.188703 3.869245 22 C 5.660058 4.281881 3.452120 4.002121 4.123083 23 H 2.411629 2.782506 2.079573 1.093423 2.170232 24 H 2.156965 2.822786 3.434041 3.602089 4.783885 25 H 3.378906 4.860041 5.458557 5.177926 6.216828 26 H 3.837479 5.632825 6.326344 5.866005 6.919625 27 H 3.369275 4.929264 5.688191 5.316215 6.437107 28 H 2.149954 2.946975 3.788636 3.794713 5.060984 29 H 4.657583 5.058085 3.923582 2.645597 2.150194 30 H 7.056776 7.182456 5.745900 4.593519 3.393359 31 H 8.187292 7.772961 6.109618 5.314225 3.858187 32 H 7.508773 6.593272 4.919550 4.629931 3.388937 33 H 5.310648 4.175306 2.563477 2.706368 2.145987 34 H 5.996699 5.491931 5.987791 6.386552 7.206421 35 H 5.497635 4.772173 5.629733 6.327526 7.353317 36 H 4.739008 4.587940 5.471868 5.866505 6.952705 37 H 5.499676 4.375042 3.276741 3.467480 3.354556 38 H 5.445072 3.894748 2.984688 3.744493 3.901171 39 H 6.753576 5.345358 4.502769 5.018059 4.954734 6 7 8 9 10 6 Al 0.000000 7 O 1.903223 0.000000 8 C 5.436147 3.890826 0.000000 9 C 6.413603 5.015546 1.387212 0.000000 10 C 6.309218 5.185723 2.404122 1.391294 0.000000 11 C 5.195418 4.324413 2.785890 2.414013 1.389581 12 C 3.915449 2.943306 2.428925 2.796396 2.410318 13 C 5.742668 5.686979 5.287784 5.839449 6.122815 14 C 6.814546 6.929750 6.618730 7.131355 7.421259 15 C 7.096407 7.278648 7.376701 8.066943 8.479108 16 C 6.394150 6.507794 7.022829 7.917924 8.442693 17 C 5.243727 5.170514 5.790866 6.783102 7.333929 18 C 1.944608 3.029247 6.442807 7.233198 6.874172 19 O 1.718757 2.930233 6.465457 7.598774 7.697876 20 C 3.067699 3.833933 5.197399 5.736347 5.362047 21 N 1.897187 2.885264 5.094427 5.833060 5.559037 22 C 2.844976 3.727812 6.725363 7.898322 8.138060 23 H 4.210768 3.565823 2.902214 3.640639 3.938504 24 H 5.887610 4.227984 1.085360 2.151215 3.391610 25 H 7.439683 5.979494 2.143072 1.083251 2.152187 26 H 7.283634 6.236669 3.384583 2.145846 1.083721 27 H 5.495907 4.928084 3.868943 3.395798 2.149707 28 H 3.082303 2.536628 3.406895 3.877713 3.394638 29 H 5.814786 5.695565 4.882342 5.213748 5.338105 30 H 7.613035 7.777381 7.215510 7.551068 7.735937 31 H 8.064862 8.330636 8.425091 9.075230 9.477882 32 H 6.940872 7.105670 7.867740 8.836877 9.417217 33 H 4.914786 4.740674 5.790754 6.933954 7.562719 34 H 2.557858 4.007643 7.384659 8.123394 7.671450 35 H 2.558325 3.260789 6.820655 7.687207 7.434717 36 H 2.564470 3.205412 6.078741 6.699432 6.189801 37 H 3.044935 3.980316 6.525508 7.598791 7.778249 38 H 3.349787 3.661826 6.362454 7.622034 8.045432 39 H 3.681753 4.730315 7.816672 8.993813 9.222308 11 12 13 14 15 11 C 0.000000 12 C 1.389162 0.000000 13 C 5.899657 5.351779 0.000000 14 C 7.232862 6.725270 1.386941 0.000000 15 C 8.254768 7.579333 2.400469 1.389316 0.000000 16 C 8.160349 7.293452 2.782988 2.415890 1.393662 17 C 7.013081 6.057566 2.421001 2.791095 2.405663 18 C 5.610210 4.534265 7.485411 8.583363 8.954758 19 O 6.704566 5.378545 5.890620 6.732459 6.672280 20 C 4.332644 3.575496 3.753041 4.772981 5.515075 21 N 4.448399 3.409892 4.380644 5.449954 5.993702 22 C 7.282958 5.984427 5.223810 5.867245 5.587002 23 H 3.605562 2.857469 2.608676 3.993512 4.792005 24 H 3.871199 3.409583 5.435186 6.690199 7.302169 25 H 3.396191 3.879633 6.362826 7.571409 8.504804 26 H 2.145461 3.390061 6.820786 8.052107 9.191340 27 H 1.083055 2.140190 6.456001 7.735592 8.814721 28 H 2.153743 1.081352 5.535938 6.866676 7.652874 29 H 5.149212 4.810492 1.084466 2.148777 3.386470 30 H 7.600915 7.264506 2.145129 1.083262 2.149616 31 H 9.274240 8.636586 3.382663 2.145445 1.084196 32 H 9.121507 8.184747 3.866420 3.396064 2.151432 33 H 7.202129 6.109007 3.396226 3.874021 3.395422 34 H 6.352462 5.362585 7.892041 8.889022 9.235541 35 H 6.244111 5.130583 8.254557 9.363131 9.646329 36 H 4.888204 3.983012 7.618879 8.793240 9.316858 37 H 6.943544 5.742056 4.299804 4.886350 4.687154 38 H 7.339773 6.017978 5.166914 5.834888 5.465673 39 H 8.340223 7.048142 5.985632 6.442457 5.986662 16 17 18 19 20 16 C 0.000000 17 C 1.383441 0.000000 18 C 8.314197 7.181724 0.000000 19 O 5.756132 4.749480 3.176766 0.000000 20 C 5.423532 4.560792 4.259701 3.984633 0.000000 21 N 5.629976 4.611169 3.224050 2.953880 1.170813 22 C 4.572417 3.715602 4.519516 1.393207 4.209886 23 H 4.575144 3.441646 5.757544 4.931757 2.929026 24 H 6.842132 5.625195 7.035938 6.684177 5.865895 25 H 8.406337 7.341302 8.295795 8.551988 6.703619 26 H 9.272076 8.231768 7.738514 8.712785 6.130267 27 H 8.804933 7.712529 5.637156 7.098518 4.447232 28 H 7.319946 6.096672 3.529130 4.679881 3.027678 29 H 3.867152 3.401054 7.399375 6.262587 3.479051 30 H 3.397991 3.874327 9.295636 7.636562 5.265303 31 H 2.148496 3.385372 9.906550 7.548591 6.433266 32 H 1.083458 2.140535 8.856465 6.060652 6.289950 33 H 2.153428 1.083081 6.851179 4.218421 4.904435 34 H 8.654280 7.633304 1.094860 3.487242 4.478006 35 H 8.886893 7.715956 1.094750 3.449961 5.246048 36 H 8.780258 7.610821 1.095731 4.075719 4.276710 37 H 3.835433 3.059675 4.829187 2.080265 3.485820 38 H 4.289835 3.328154 5.093166 2.066021 4.757311 39 H 4.951755 4.344155 5.121580 2.046233 5.043973 21 22 23 24 25 21 N 0.000000 22 C 3.442353 0.000000 23 H 3.158077 4.827476 0.000000 24 H 5.702035 6.805005 3.294135 0.000000 25 H 6.850663 8.770805 4.411844 2.475848 0.000000 26 H 6.436051 9.156549 4.847043 4.285569 2.475646 27 H 4.647648 7.765016 4.356911 4.954248 4.291429 28 H 2.669118 5.443355 3.216027 4.299212 4.960955 29 H 4.275261 5.808105 2.334611 5.201017 5.745694 30 H 6.094968 6.825037 4.665262 7.357129 7.934693 31 H 6.950565 6.399036 5.855449 8.330309 9.470174 32 H 6.384213 4.756577 5.536391 7.603738 9.310848 33 H 4.690867 3.151889 3.782679 5.529079 7.517781 34 H 3.547345 4.776992 6.424005 8.008478 9.198584 35 H 4.153835 4.839397 6.435862 7.315592 8.716537 36 H 3.399554 5.355094 5.690090 6.792165 7.766133 37 H 2.975159 1.101102 4.251684 6.673379 8.461388 38 H 4.015311 1.100167 4.695457 6.275958 8.415589 39 H 4.322401 1.096529 5.866615 7.868428 9.860921 26 27 28 29 30 26 H 0.000000 27 H 2.474419 0.000000 28 H 4.288338 2.475170 0.000000 29 H 5.945222 5.636021 5.070978 0.000000 30 H 8.245041 8.013282 7.432156 2.476486 0.000000 31 H 10.148350 9.802072 8.697294 4.282381 2.474198 32 H 10.275136 9.783006 8.169250 4.950534 4.290816 33 H 8.530972 7.950776 6.101620 4.285971 4.957244 34 H 8.485057 6.248941 4.305663 7.819164 9.550160 35 H 8.322893 6.345352 4.221652 8.229068 10.136438 36 H 6.977918 4.797828 2.973208 7.379720 9.435000 37 H 8.750355 7.390544 5.243039 4.893385 5.802128 38 H 9.093753 7.955737 5.642320 5.825737 6.865210 39 H 10.233785 8.778930 6.456260 6.645191 7.377410 31 32 33 34 35 31 H 0.000000 32 H 2.473823 0.000000 33 H 4.290197 2.483763 0.000000 34 H 10.125855 9.165319 7.358703 0.000000 35 H 10.605454 9.350066 7.249118 1.761851 0.000000 36 H 10.297340 9.419365 7.368632 1.762839 1.762870 37 H 5.508175 4.174949 2.804211 5.030944 5.357569 38 H 6.306530 4.403609 2.512228 5.527624 5.288899 39 H 6.665478 4.930609 3.774286 5.203298 5.364324 36 37 38 39 36 H 0.000000 37 H 5.537636 0.000000 38 H 5.867314 1.773950 0.000000 39 H 6.056587 1.774440 1.774012 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2856083 0.2153571 0.1507789 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2050.2028886736 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2050.1712473859 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46805367 A.U. after 8 cycles Convg = 0.9731D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14683442D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032583 -0.000011309 -0.000018609 2 16 0.000154152 0.000003466 -0.000058479 3 7 0.000055316 -0.000018102 -0.000077821 4 6 0.000043611 0.000035031 -0.000032952 5 6 0.000032745 0.000051141 -0.000032027 6 13 -0.000144264 -0.000076157 0.000011740 7 8 0.000037609 -0.000008336 0.000021191 8 6 0.000018351 -0.000011007 -0.000017604 9 6 -0.000010239 -0.000017893 -0.000009446 10 6 -0.000026440 -0.000027137 -0.000000822 11 6 -0.000011210 -0.000026311 -0.000002743 12 6 0.000021645 -0.000019918 -0.000011948 13 6 0.000053459 0.000208196 0.000063770 14 6 0.000041738 0.000257018 0.000094461 15 6 0.000058401 0.000171467 -0.000006945 16 6 0.000035834 0.000004846 -0.000109229 17 6 0.000045070 -0.000041772 -0.000137650 18 6 -0.000116773 0.000110692 -0.000040224 19 8 -0.000244287 -0.000202946 0.000047652 20 6 0.000109215 -0.000095131 0.000050598 21 7 0.000056144 -0.000100140 0.000045206 22 6 -0.000199885 -0.000211275 0.000194291 23 1 0.000002366 0.000008457 -0.000000547 24 1 0.000002243 -0.000000480 -0.000001777 25 1 -0.000001848 -0.000001410 -0.000000701 26 1 -0.000004581 -0.000002343 0.000000292 27 1 -0.000002016 -0.000002639 0.000000331 28 1 0.000002732 -0.000001338 -0.000001558 29 1 0.000000496 0.000027974 0.000005102 30 1 0.000008932 0.000042194 0.000003257 31 1 0.000005640 0.000018972 0.000000006 32 1 0.000006343 -0.000010730 -0.000010205 33 1 -0.000003430 -0.000026489 -0.000007866 34 1 -0.000013829 0.000007562 -0.000004796 35 1 -0.000016875 0.000009871 -0.000002896 36 1 -0.000008137 0.000018956 -0.000005488 37 1 0.000005336 -0.000015941 -0.000007747 38 1 -0.000023764 -0.000000721 0.000028649 39 1 -0.000002383 -0.000046319 0.000033532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257018 RMS 0.000070302 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.888991 -1.398607 -0.628282 2 16 0 1.221568 -0.024595 -1.574615 3 7 0 -0.449712 -0.016908 -1.295018 4 6 0 -0.966356 -0.750691 -0.381878 5 6 0 -2.395986 -0.741139 -0.103257 6 13 0 1.185421 2.481522 0.440553 7 8 0 1.754826 1.221421 -0.867190 8 6 0 1.824342 -2.651782 -1.230635 9 6 0 2.327480 -3.751271 -0.550685 10 6 0 2.895536 -3.585621 0.708509 11 6 0 2.962434 -2.325894 1.291215 12 6 0 2.457895 -1.216878 0.623912 13 6 0 -2.874836 -1.550044 0.929056 14 6 0 -4.231510 -1.579681 1.215686 15 6 0 -5.108380 -0.796562 0.475425 16 6 0 -4.633511 0.021953 -0.547683 17 6 0 -3.281636 0.051837 -0.839989 18 6 0 2.842943 3.278771 1.071781 19 8 0 -0.030376 3.466985 -0.269914 20 6 0 -0.111946 0.516111 2.406430 21 7 0 0.385376 1.280052 1.671677 22 6 0 -1.372162 3.226942 -0.557887 23 1 0 -0.364488 -1.427983 0.230167 24 1 0 1.386513 -2.768396 -2.216896 25 1 0 2.283460 -4.733045 -1.006334 26 1 0 3.293616 -4.444904 1.235401 27 1 0 3.406685 -2.200452 2.270966 28 1 0 2.500501 -0.233709 1.072115 29 1 0 -2.178445 -2.137592 1.517162 30 1 0 -4.602712 -2.205091 2.018483 31 1 0 -6.169201 -0.817692 0.698338 32 1 0 -5.322394 0.636198 -1.115134 33 1 0 -2.893031 0.682641 -1.629985 34 1 0 2.662419 3.991905 1.882686 35 1 0 3.358021 3.821892 0.272919 36 1 0 3.541084 2.525272 1.453150 37 1 0 -1.846998 2.556337 0.175024 38 1 0 -1.493306 2.767866 -1.550302 39 1 0 -1.930182 4.170813 -0.556400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796917 0.000000 3 N 2.796991 1.694523 0.000000 4 C 2.938284 2.595544 1.280307 0.000000 5 C 4.366800 3.970519 2.394324 1.456558 0.000000 6 Al 4.085685 3.216027 3.453696 3.969098 4.848479 7 O 2.634317 1.528846 2.564465 3.395524 4.654511 8 C 1.391925 2.717309 3.481095 3.481742 4.767883 9 C 2.394436 4.019900 4.712992 4.458848 5.618916 10 C 2.753757 4.549257 5.285879 4.913245 6.062198 11 C 2.386757 4.066887 4.864438 4.551471 5.759224 12 C 1.387324 2.789904 3.684617 3.599227 4.931051 13 C 5.014208 5.037448 3.630185 2.449451 1.396172 14 C 6.394806 6.319821 4.800823 3.728360 2.410792 15 C 7.109419 6.698271 5.044356 4.230064 2.773992 16 C 6.675891 5.944636 4.250199 3.751333 2.405482 17 C 5.374383 4.563372 2.869072 2.492878 1.398556 18 C 5.067357 4.532604 5.225402 5.732404 6.707218 19 O 5.242746 3.932014 3.655707 4.321735 4.830341 20 C 4.108451 4.233124 3.754852 3.179538 3.618846 21 N 3.837432 3.597184 3.343764 3.188759 3.869312 22 C 5.660015 4.281782 3.452078 4.002152 4.123174 23 H 2.411632 2.782500 2.079564 1.093420 2.170232 24 H 2.156965 2.822796 3.433987 3.602002 4.783779 25 H 3.378906 4.860047 5.458526 5.177875 6.216758 26 H 3.837475 5.632824 6.326347 5.866017 6.919642 27 H 3.369272 4.929258 5.688225 5.316283 6.437198 28 H 2.149949 2.946961 3.788678 3.794794 5.061084 29 H 4.657582 5.058056 3.923542 2.645563 2.150155 30 H 7.056769 7.182420 5.745855 4.593484 3.393314 31 H 8.187297 7.772952 6.109606 5.314222 3.858182 32 H 7.508764 6.593270 4.919547 4.629924 3.388926 33 H 5.310625 4.175305 2.563470 2.706343 2.145949 34 H 5.996730 5.491926 5.987799 6.386585 7.206464 35 H 5.497620 4.772135 5.629711 6.327520 7.353323 36 H 4.739051 4.587956 5.471889 5.866539 6.952744 37 H 5.499499 4.374761 3.276435 3.467291 3.354426 38 H 5.445140 3.894736 2.984833 3.744748 3.901523 39 H 6.753495 5.345253 4.502706 5.018030 4.954754 6 7 8 9 10 6 Al 0.000000 7 O 1.903225 0.000000 8 C 5.436165 3.890838 0.000000 9 C 6.413624 5.015554 1.387212 0.000000 10 C 6.309241 5.185721 2.404120 1.391294 0.000000 11 C 5.195445 4.324404 2.785889 2.414014 1.389581 12 C 3.915479 2.943297 2.428925 2.796396 2.410317 13 C 5.742634 5.686940 5.287756 5.839445 6.122859 14 C 6.814495 6.929701 6.618703 7.131355 7.421308 15 C 7.096406 7.278631 7.376661 8.066922 8.479142 16 C 6.394220 6.507814 7.022759 7.917867 8.442699 17 C 5.243830 5.170552 5.790783 6.783031 7.333921 18 C 1.944592 3.029241 6.442835 7.233229 6.874200 19 O 1.718738 2.930229 6.465468 7.598786 7.697891 20 C 3.067682 3.833912 5.197402 5.736364 5.362097 21 N 1.897175 2.885252 5.094443 5.833084 5.559080 22 C 2.844953 3.727711 6.725297 7.898282 8.138060 23 H 4.210785 3.565813 2.902172 3.640617 3.938524 24 H 5.887624 4.228002 1.085359 2.151214 3.391608 25 H 7.439701 5.979505 2.143072 1.083251 2.152186 26 H 7.283656 6.236666 3.384580 2.145844 1.083720 27 H 5.495936 4.928070 3.868942 3.395797 2.149707 28 H 3.082335 2.536600 3.406893 3.877713 3.394640 29 H 5.814714 5.695500 4.882324 5.213762 5.338164 30 H 7.612929 7.777299 7.215492 7.551083 7.735995 31 H 8.064845 8.330610 8.425055 9.075215 9.477921 32 H 6.940968 7.105702 7.867655 8.836802 9.417208 33 H 4.914963 4.740750 5.790636 6.933844 7.562680 34 H 2.557837 4.007633 7.384694 8.123438 7.671501 35 H 2.558297 3.260757 6.820652 7.687206 7.434708 36 H 2.564453 3.205421 6.078798 6.699492 6.189850 37 H 3.044940 3.980118 6.525267 7.598607 7.778167 38 H 3.349787 3.661761 6.362512 7.622125 8.045556 39 H 3.681657 4.730199 7.816575 8.993728 9.222246 11 12 13 14 15 11 C 0.000000 12 C 1.389161 0.000000 13 C 5.899731 5.351834 0.000000 14 C 7.232937 6.725323 1.386939 0.000000 15 C 8.254842 7.579396 2.400466 1.389303 0.000000 16 C 8.160411 7.293516 2.782961 2.415846 1.393635 17 C 7.013134 6.057628 2.420956 2.791041 2.405637 18 C 5.610232 4.534282 7.485374 8.583307 8.954749 19 O 6.704587 5.378568 5.890591 6.732412 6.672293 20 C 4.332725 3.575571 3.753024 4.772947 5.515093 21 N 4.448463 3.409957 4.380629 5.449921 5.993722 22 C 7.282986 5.984440 5.223851 5.867287 5.587096 23 H 3.605618 2.857525 2.608676 3.993510 4.792009 24 H 3.871198 3.409583 5.435116 6.690131 7.302079 25 H 3.396191 3.879633 6.362802 7.571388 8.504752 26 H 2.145461 3.390059 6.820840 8.052168 9.191382 27 H 1.083054 2.140189 6.456102 7.735696 8.814829 28 H 2.153746 1.081353 5.536014 6.866748 7.652968 29 H 5.149286 4.810537 1.084454 2.148774 3.386458 30 H 7.600983 7.264542 2.145110 1.083241 2.149578 31 H 9.274316 8.636647 3.382663 2.145442 1.084194 32 H 9.121562 8.184808 3.866382 3.396009 2.151391 33 H 7.202164 6.109062 3.396160 3.873948 3.395374 34 H 6.352513 5.362626 7.892009 8.888966 9.235536 35 H 6.244092 5.130559 8.254497 9.363055 9.646299 36 H 4.888238 3.983042 7.618852 8.793194 9.316854 37 H 6.943536 5.742016 4.299695 4.886258 4.687087 38 H 7.339907 6.018088 5.167223 5.835205 5.466030 39 H 8.340178 7.048090 5.985579 6.442405 5.986687 16 17 18 19 20 16 C 0.000000 17 C 1.383438 0.000000 18 C 8.314258 7.181813 0.000000 19 O 5.756236 4.749623 3.176718 0.000000 20 C 5.423608 4.560890 4.259689 3.984611 0.000000 21 N 5.630062 4.611285 3.224034 2.953863 1.170809 22 C 4.572576 3.715772 4.519471 1.393176 4.209979 23 H 4.575141 3.441635 5.757557 4.931777 2.929061 24 H 6.842003 5.625051 7.035966 6.684182 5.865876 25 H 8.406239 7.341189 8.295829 8.551996 6.703623 26 H 9.272084 8.231759 7.738542 8.712800 6.130320 27 H 8.805033 7.712618 5.637174 7.098542 4.447339 28 H 7.320057 6.096785 3.529134 4.679906 3.027789 29 H 3.867114 3.400998 7.399304 6.262517 3.478988 30 H 3.397924 3.874252 9.295524 7.636456 5.265209 31 H 2.148469 3.385345 9.906524 7.548585 6.433269 32 H 1.083447 2.140532 8.856553 6.060793 6.290041 33 H 2.153405 1.083061 6.851338 4.218668 4.904570 34 H 8.654352 7.633406 1.094858 3.487172 4.478007 35 H 8.886929 7.716018 1.094745 3.449908 5.246020 36 H 8.780316 7.610905 1.095721 4.075672 4.276693 37 H 3.835370 3.059568 4.829247 2.080232 3.485985 38 H 4.290241 3.328586 5.093074 2.065993 4.757550 39 H 4.951878 4.344285 5.121468 2.046145 5.043926 21 22 23 24 25 21 N 0.000000 22 C 3.442423 0.000000 23 H 3.158117 4.827500 0.000000 24 H 5.702035 6.804901 3.294060 0.000000 25 H 6.850679 8.770750 4.411802 2.475847 0.000000 26 H 6.436095 9.156559 4.847064 4.285565 2.475644 27 H 4.647726 7.765075 4.356985 4.954247 4.291429 28 H 2.669214 5.443393 3.216105 4.299209 4.960956 29 H 4.275200 5.808110 2.334597 5.200965 5.745695 30 H 6.094876 6.825036 4.665245 7.357076 7.934698 31 H 6.950568 6.399121 5.855453 8.330225 9.470130 32 H 6.384317 4.756765 5.536381 7.603590 9.310727 33 H 4.691036 3.152127 3.782648 5.528889 7.517623 34 H 3.547337 4.776966 6.424031 8.008506 9.198630 35 H 4.153805 4.839301 6.435844 7.315594 8.716543 36 H 3.399533 5.355054 5.690115 6.792226 7.766199 37 H 2.975292 1.101063 4.251550 6.673054 8.461168 38 H 4.015494 1.100143 4.695684 6.275978 8.415671 39 H 4.322342 1.096486 5.866566 7.868312 9.860827 26 27 28 29 30 26 H 0.000000 27 H 2.474418 0.000000 28 H 4.288340 2.475175 0.000000 29 H 5.945295 5.636120 5.071033 0.000000 30 H 8.245118 8.013377 7.432200 2.476479 0.000000 31 H 10.148399 9.802182 8.697383 4.282375 2.474176 32 H 10.275127 9.783102 8.169363 4.950486 4.290737 33 H 8.530929 7.950853 6.101740 4.285893 4.957149 34 H 8.485112 6.248998 4.305700 7.819098 9.550043 35 H 8.322886 6.345328 4.221606 8.228976 10.136311 36 H 6.977966 4.797849 2.973210 7.379662 9.434901 37 H 8.750296 7.390615 5.243078 4.893276 5.802025 38 H 9.093889 7.955890 5.642430 5.825999 6.865489 39 H 10.233728 8.778905 6.456224 6.645093 7.377303 31 32 33 34 35 31 H 0.000000 32 H 2.473775 0.000000 33 H 4.290149 2.483754 0.000000 34 H 10.125829 9.165421 7.358879 0.000000 35 H 10.605408 9.350131 7.249248 1.761850 0.000000 36 H 10.297320 9.419445 7.368775 1.762828 1.762862 37 H 5.508119 4.174904 2.804100 5.031084 5.357559 38 H 6.306870 4.404009 2.512716 5.527543 5.288713 39 H 6.665496 4.930800 3.774521 5.203185 5.364197 36 37 38 39 36 H 0.000000 37 H 5.537689 0.000000 38 H 5.867254 1.773864 0.000000 39 H 6.056472 1.774383 1.773968 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2856066 0.2153564 0.1507785 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2050.2039486383 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2050.1723077841 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46805368 A.U. after 5 cycles Convg = 0.6590D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14696124D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032170 -0.000010528 -0.000018907 2 16 0.000154378 0.000001818 -0.000059862 3 7 0.000055910 -0.000015122 -0.000081887 4 6 0.000042399 0.000034976 -0.000031718 5 6 0.000040319 0.000055827 -0.000038719 6 13 -0.000141517 -0.000079909 0.000013149 7 8 0.000037919 -0.000008144 0.000021134 8 6 0.000018360 -0.000010306 -0.000017913 9 6 -0.000010248 -0.000017912 -0.000009647 10 6 -0.000026472 -0.000026587 -0.000000132 11 6 -0.000010952 -0.000027321 -0.000002204 12 6 0.000020898 -0.000018640 -0.000012381 13 6 0.000046791 0.000200127 0.000073231 14 6 0.000048007 0.000254789 0.000096066 15 6 0.000049630 0.000166179 0.000000441 16 6 0.000041850 0.000013566 -0.000119625 17 6 0.000040170 -0.000038529 -0.000141145 18 6 -0.000118237 0.000113065 -0.000039455 19 8 -0.000224834 -0.000200236 0.000048933 20 6 0.000106000 -0.000100740 0.000055363 21 7 0.000058285 -0.000097497 0.000041560 22 6 -0.000198592 -0.000214095 0.000185769 23 1 0.000003313 0.000006408 0.000001303 24 1 0.000002163 -0.000000426 -0.000002102 25 1 -0.000001815 -0.000001475 -0.000000756 26 1 -0.000004278 -0.000002818 0.000000693 27 1 -0.000001859 -0.000002750 0.000000627 28 1 0.000002789 -0.000001579 -0.000001083 29 1 0.000003709 0.000023265 0.000011767 30 1 0.000004961 0.000032725 0.000014373 31 1 0.000004539 0.000017692 0.000001530 32 1 0.000003936 -0.000005665 -0.000015764 33 1 0.000002621 -0.000013962 -0.000017618 34 1 -0.000013672 0.000009052 -0.000003978 35 1 -0.000014881 0.000011958 -0.000004772 36 1 -0.000004016 0.000014919 -0.000003563 37 1 -0.000003500 -0.000029225 0.000013411 38 1 -0.000024853 -0.000007593 0.000011933 39 1 -0.000021395 -0.000025306 0.000031946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254789 RMS 0.000069434 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000053 Magnitude of corrector gradient = 0.0007521444 Magnitude of analytic gradient = 0.0007510485 Magnitude of difference = 0.0000109370 Angle between gradients (degrees)= 0.8296 Pt109 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17243 NET REACTION COORDINATE UP TO THIS POINT = 11.71776 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.890086 -1.398965 -0.628916 2 16 0 1.223543 -0.024565 -1.575374 3 7 0 -0.448087 -0.017365 -1.297403 4 6 0 -0.964904 -0.749470 -0.382959 5 6 0 -2.394571 -0.739187 -0.104595 6 13 0 1.183273 2.480320 0.440769 7 8 0 1.755793 1.221211 -0.866623 8 6 0 1.824928 -2.652132 -1.231240 9 6 0 2.327103 -3.751885 -0.551012 10 6 0 2.894640 -3.586543 0.708466 11 6 0 2.962104 -2.326831 1.291110 12 6 0 2.458638 -1.217523 0.623466 13 6 0 -2.873270 -1.543218 0.931639 14 6 0 -4.229841 -1.570939 1.219004 15 6 0 -5.106731 -0.790936 0.475455 16 6 0 -4.632050 0.022451 -0.551870 17 6 0 -3.280289 0.050502 -0.844818 18 6 0 2.838923 3.282623 1.070464 19 8 0 -0.036253 3.461837 -0.268725 20 6 0 -0.108321 0.512658 2.408338 21 7 0 0.387072 1.277204 1.672909 22 6 0 -1.378749 3.219518 -0.551545 23 1 0 -0.363112 -1.425364 0.230704 24 1 0 1.387380 -2.768561 -2.217647 25 1 0 2.282666 -4.733656 -1.006625 26 1 0 3.291863 -4.446065 1.235616 27 1 0 3.405942 -2.201600 2.271074 28 1 0 2.501703 -0.234357 1.071608 29 1 0 -2.176852 -2.128215 1.522263 30 1 0 -4.600934 -2.192317 2.025015 31 1 0 -6.167449 -0.810521 0.699017 32 1 0 -5.320946 0.634223 -1.121998 33 1 0 -2.891850 0.677271 -1.638115 34 1 0 2.656847 3.995659 1.881108 35 1 0 3.351945 3.826795 0.270989 36 1 0 3.539438 2.531291 1.451768 37 1 0 -1.848526 2.544372 0.180531 38 1 0 -1.502880 2.764389 -1.545396 39 1 0 -1.939360 4.161895 -0.543476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796952 0.000000 3 N 2.796918 1.694600 0.000000 4 C 2.938249 2.595505 1.280346 0.000000 5 C 4.366750 3.970469 2.394288 1.456550 0.000000 6 Al 4.085665 3.215727 3.452681 3.965442 4.843925 7 O 2.634361 1.528913 2.564514 3.394069 4.652887 8 C 1.391930 2.717389 3.480370 3.481791 4.767899 9 C 2.394428 4.019960 4.712262 4.458704 5.618704 10 C 2.753764 4.549305 5.285487 4.912868 6.061704 11 C 2.386767 4.066910 4.864508 4.551040 5.758695 12 C 1.387312 2.789894 3.684993 3.598973 4.930772 13 C 5.014550 5.037391 3.630203 2.449503 1.396210 14 C 6.395146 6.319749 4.800787 3.728392 2.410798 15 C 7.109486 6.698179 5.044244 4.230050 2.773977 16 C 6.675673 5.944555 4.250052 3.751313 2.405506 17 C 5.374044 4.563316 2.868938 2.492845 1.398583 18 C 5.070054 4.532924 5.225050 5.730560 6.704116 19 O 5.240984 3.930574 3.651388 4.313995 4.820498 20 C 4.107657 4.234670 3.758841 3.180887 3.620620 21 N 3.836578 3.598003 3.346066 3.187764 3.868190 22 C 5.658768 4.283016 3.449616 3.994065 4.111326 23 H 2.411751 2.782378 2.079613 1.093420 2.170274 24 H 2.156983 2.822919 3.432909 3.602228 4.783983 25 H 3.378898 4.860119 5.457560 5.177780 6.216590 26 H 3.837483 5.632874 6.325883 5.865549 6.919006 27 H 3.369271 4.929251 5.688450 5.315719 6.436491 28 H 2.149923 2.946899 3.789533 3.794532 5.060811 29 H 4.658258 5.058003 3.923625 2.645681 2.150225 30 H 7.057344 7.182373 5.745869 4.593567 3.393356 31 H 8.187402 7.772860 6.109491 5.314214 3.858172 32 H 7.508393 6.593170 4.919358 4.629890 3.388957 33 H 5.310005 4.175281 2.563314 2.706313 2.146001 34 H 5.999176 5.492160 5.987313 6.384304 7.202680 35 H 5.500493 4.772015 5.628292 6.324954 7.349265 36 H 4.743050 4.589048 5.473020 5.866747 6.952032 37 H 5.493845 4.372671 3.272311 3.456546 3.340841 38 H 5.448456 3.900326 2.985338 3.740038 3.891794 39 H 6.752416 5.347450 4.500946 5.009675 4.941704 6 7 8 9 10 6 Al 0.000000 7 O 1.903262 0.000000 8 C 5.435936 3.891081 0.000000 9 C 6.413451 5.015744 1.387208 0.000000 10 C 6.309300 5.185786 2.404136 1.391302 0.000000 11 C 5.195769 4.324303 2.785901 2.414005 1.389569 12 C 3.915862 2.943090 2.428915 2.796371 2.410307 13 C 5.734575 5.683664 5.289688 5.841262 6.123216 14 C 6.805891 6.926309 6.620642 7.133232 7.421694 15 C 7.089884 7.276272 7.377313 8.067387 8.478895 16 C 6.390964 6.506967 7.021929 7.916780 8.441821 17 C 5.242150 5.170412 5.789369 6.781394 7.332840 18 C 1.944578 3.029009 6.445724 7.237089 6.878924 19 O 1.718721 2.930754 6.463053 7.596244 7.695759 20 C 3.067774 3.834363 5.196141 5.733704 5.358245 21 N 1.897259 2.885438 5.093250 5.831061 5.556445 22 C 2.845181 3.730665 6.723229 7.895176 8.134615 23 H 4.205924 3.563459 2.903404 3.641570 3.938515 24 H 5.887239 4.228389 1.085358 2.151204 3.391617 25 H 7.439426 5.979769 2.143063 1.083251 2.152190 26 H 7.283731 6.236740 3.384593 2.145853 1.083721 27 H 5.496422 4.927856 3.868953 3.395799 2.149708 28 H 3.083129 2.536099 3.406871 3.877677 3.394617 29 H 5.805055 5.691320 4.885746 5.217316 5.339384 30 H 7.602658 7.773140 7.218471 7.554195 7.736976 31 H 8.057880 8.328080 8.425883 9.075880 9.477756 32 H 6.939392 7.105631 7.866102 8.834965 9.416013 33 H 4.917252 4.742537 5.787786 6.930850 7.561086 34 H 2.557783 4.007429 7.387282 8.127015 7.676029 35 H 2.558313 3.260511 6.823854 7.691709 7.440302 36 H 2.564417 3.205096 6.083253 6.705161 6.196463 37 H 3.043621 3.979749 6.518514 7.590381 7.769457 38 H 3.352754 3.668935 6.364880 7.623608 8.046889 39 H 3.680661 4.733519 7.814976 8.990588 9.218092 11 12 13 14 15 11 C 0.000000 12 C 1.389169 0.000000 13 C 5.898717 5.350729 0.000000 14 C 7.231919 6.724234 1.386950 0.000000 15 C 8.254112 7.578832 2.400496 1.389319 0.000000 16 C 8.160078 7.293614 2.783060 2.415917 1.393670 17 C 7.012943 6.057973 2.421035 2.791072 2.405624 18 C 5.615143 4.538253 7.479116 8.575929 8.948817 19 O 6.703127 5.377444 5.877085 6.717764 6.659552 20 C 4.328788 3.573314 3.748628 4.768943 5.515387 21 N 4.445855 3.408281 4.374254 5.443697 5.991075 22 C 7.280135 5.982769 5.207407 5.849107 5.571025 23 H 3.604742 2.856524 2.608850 3.993686 4.792111 24 H 3.871209 3.409580 5.438070 6.693134 7.303237 25 H 3.396180 3.879608 6.365488 7.574229 8.505574 26 H 2.145454 3.390055 6.821129 8.052494 9.190985 27 H 1.083054 2.140188 6.454151 7.733678 8.813616 28 H 2.153740 1.081342 5.533810 6.864537 7.652023 29 H 5.147985 4.808843 1.084461 2.148787 3.386490 30 H 7.599753 7.263065 2.145139 1.083270 2.149613 31 H 9.273538 8.636014 3.382687 2.145448 1.084198 32 H 9.121394 8.185202 3.866495 3.396106 2.151469 33 H 7.202344 6.110050 3.396256 3.873990 3.395365 34 H 6.357291 5.366397 7.884342 8.879858 9.228245 35 H 6.249779 5.134918 8.247837 9.355092 9.639214 36 H 4.894944 3.988461 7.615444 8.788867 9.313787 37 H 6.935716 5.735827 4.280498 4.866711 4.671955 38 H 7.341823 6.021064 5.154528 5.820077 5.450864 39 H 8.336283 7.045728 5.966278 6.420127 5.966657 16 17 18 19 20 16 C 0.000000 17 C 1.383424 0.000000 18 C 8.311204 7.180506 0.000000 19 O 5.747251 4.742664 3.176819 0.000000 20 C 5.428375 4.567056 4.260148 3.983657 0.000000 21 N 5.631664 4.614465 3.224317 2.953265 1.170812 22 C 4.561272 3.707361 4.519253 1.393198 4.207373 23 H 4.575196 3.441635 5.755290 4.923515 2.926250 24 H 6.840912 5.623069 7.038145 6.681533 5.865429 25 H 8.404799 7.338993 8.299666 8.549152 6.700941 26 H 9.270983 8.230462 7.743711 8.710586 6.125803 27 H 8.804813 7.712746 5.642666 7.097451 4.442531 28 H 7.320660 6.097973 3.533110 4.679697 3.026071 29 H 3.867219 3.401096 7.391840 6.248079 3.469605 30 H 3.398014 3.874310 9.286420 7.620171 5.258079 31 H 2.148490 3.385333 9.899825 7.535326 6.433165 32 H 1.083461 2.140523 8.854624 6.054044 6.296785 33 H 2.153372 1.083072 6.853176 4.217045 4.914154 34 H 8.650652 7.631810 1.094859 3.487053 4.478328 35 H 8.882247 7.713103 1.094749 3.450272 5.246447 36 H 8.779639 7.611656 1.095726 4.075731 4.277389 37 H 3.826814 3.052979 4.827957 2.080362 3.481278 38 H 4.277502 3.318912 5.095345 2.065749 4.758898 39 H 4.938183 4.335027 5.119561 2.046310 5.038139 21 22 23 24 25 21 N 0.000000 22 C 3.440771 0.000000 23 H 3.153824 4.818544 0.000000 24 H 5.701338 6.803268 3.295879 0.000000 25 H 6.848622 8.767328 4.413153 2.475826 0.000000 26 H 6.433105 9.152580 4.846991 4.285569 2.475648 27 H 4.644723 7.762022 4.355620 4.954257 4.291431 28 H 2.667966 5.442590 3.214464 4.299198 4.960920 29 H 4.265358 5.791019 2.334905 5.205835 5.750731 30 H 6.086194 6.805078 4.665502 7.361531 7.939345 31 H 6.947576 6.382536 5.855568 8.331643 9.471254 32 H 6.387989 4.748693 5.536408 7.601382 9.308187 33 H 4.698312 3.151687 3.782602 5.524619 7.513490 34 H 3.547566 4.775587 6.421174 8.010369 9.202172 35 H 4.154066 4.839919 6.433385 7.317892 8.721066 36 H 3.399860 5.354950 5.689992 6.795910 7.771914 37 H 2.971667 1.101112 4.238842 6.667053 8.452561 38 H 4.017603 1.100132 4.691229 6.278459 8.416728 39 H 4.318112 1.096551 5.856738 7.867736 9.857527 26 27 28 29 30 26 H 0.000000 27 H 2.474432 0.000000 28 H 4.288325 2.475159 0.000000 29 H 5.946549 5.633267 5.067413 0.000000 30 H 8.246137 8.010662 7.429000 2.476497 0.000000 31 H 10.148089 9.800831 8.696263 4.282396 2.474187 32 H 10.273662 9.783323 8.170690 4.950606 4.290854 33 H 8.529080 7.951846 6.104431 4.286019 4.957219 34 H 8.490148 6.254537 4.309570 7.809946 9.538718 35 H 8.329125 6.351756 4.225738 8.221644 10.126925 36 H 6.985092 4.805137 2.978292 7.375089 9.429037 37 H 8.740882 7.382687 5.238306 4.872485 5.780492 38 H 9.094737 7.957577 5.646049 5.813979 6.849431 39 H 10.228775 8.774282 6.454345 6.624890 7.352355 31 32 33 34 35 31 H 0.000000 32 H 2.473852 0.000000 33 H 4.290135 2.483694 0.000000 34 H 10.117554 9.163137 7.361024 0.000000 35 H 10.597489 9.346227 7.249080 1.761862 0.000000 36 H 10.293590 9.419636 7.371990 1.762859 1.762874 37 H 5.493381 4.171685 2.807502 5.029571 5.357023 38 H 6.290912 4.392551 2.508764 5.528136 5.291247 39 H 6.644204 4.920801 3.774663 5.199169 5.364099 36 37 38 39 36 H 0.000000 37 H 5.535916 0.000000 38 H 5.870460 1.773896 0.000000 39 H 6.054511 1.774491 1.774087 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2858736 0.2153525 0.1509018 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2050.5125807770 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2050.4809123331 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46809101 A.U. after 9 cycles Convg = 0.5450D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14502486D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030757 -0.000010691 -0.000018818 2 16 0.000147921 0.000003935 -0.000054770 3 7 0.000054281 -0.000018680 -0.000075897 4 6 0.000041547 0.000033316 -0.000030129 5 6 0.000027935 0.000046520 -0.000028630 6 13 -0.000139593 -0.000072555 0.000017388 7 8 0.000034231 -0.000006511 0.000024966 8 6 0.000013931 -0.000010326 -0.000016742 9 6 -0.000013592 -0.000017977 -0.000011016 10 6 -0.000024314 -0.000027120 -0.000002348 11 6 -0.000006052 -0.000027562 -0.000005515 12 6 0.000024565 -0.000018913 -0.000013309 13 6 0.000053152 0.000209149 0.000060781 14 6 0.000037881 0.000258110 0.000092363 15 6 0.000059565 0.000170435 -0.000010435 16 6 0.000030222 -0.000004684 -0.000104386 17 6 0.000043437 -0.000049510 -0.000137703 18 6 -0.000114731 0.000107926 -0.000037019 19 8 -0.000227926 -0.000195016 0.000051429 20 6 0.000107377 -0.000091928 0.000050624 21 7 0.000054939 -0.000097523 0.000046834 22 6 -0.000198875 -0.000208309 0.000182042 23 1 0.000001088 0.000009432 -0.000000391 24 1 0.000001450 -0.000000599 -0.000002208 25 1 -0.000002347 -0.000001460 -0.000000828 26 1 -0.000004292 -0.000002293 0.000000164 27 1 -0.000001182 -0.000002545 0.000000405 28 1 0.000003113 -0.000001513 -0.000001314 29 1 -0.000000316 0.000030219 0.000003364 30 1 0.000010390 0.000046077 -0.000001597 31 1 0.000006013 0.000019072 -0.000000546 32 1 0.000007128 -0.000013574 -0.000007938 33 1 -0.000001881 -0.000026374 -0.000003025 34 1 -0.000013271 0.000007882 -0.000004242 35 1 -0.000016011 0.000009648 -0.000003096 36 1 -0.000008111 0.000018691 -0.000005330 37 1 0.000008616 -0.000010668 -0.000009356 38 1 -0.000027001 -0.000001963 0.000025712 39 1 -0.000000044 -0.000052116 0.000030516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258110 RMS 0.000068700 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000005447 Current lowest Hessian eigenvalue = 0.0000014399 Pt110 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.890081 -1.398967 -0.628917 2 16 0 1.223533 -0.024554 -1.575354 3 7 0 -0.448098 -0.017381 -1.297395 4 6 0 -0.964916 -0.749480 -0.382952 5 6 0 -2.394587 -0.739218 -0.104608 6 13 0 1.183273 2.480329 0.440808 7 8 0 1.755769 1.221216 -0.866587 8 6 0 1.824875 -2.652136 -1.231235 9 6 0 2.327058 -3.751894 -0.551024 10 6 0 2.894654 -3.586556 0.708430 11 6 0 2.962165 -2.326843 1.291067 12 6 0 2.458687 -1.217529 0.623441 13 6 0 -2.873278 -1.543166 0.931651 14 6 0 -4.229843 -1.570852 1.219022 15 6 0 -5.106742 -0.790915 0.475450 16 6 0 -4.632073 0.022371 -0.551908 17 6 0 -3.280315 0.050400 -0.844856 18 6 0 2.838909 3.282639 1.070480 19 8 0 -0.036226 3.461856 -0.268680 20 6 0 -0.108315 0.512672 2.408363 21 7 0 0.387084 1.277217 1.672943 22 6 0 -1.378667 3.219515 -0.551658 23 1 0 -0.363121 -1.425339 0.230738 24 1 0 1.387285 -2.768561 -2.217625 25 1 0 2.282583 -4.733666 -1.006631 26 1 0 3.291883 -4.446081 1.235566 27 1 0 3.406045 -2.201615 2.271013 28 1 0 2.501784 -0.234361 1.071575 29 1 0 -2.176856 -2.128118 1.522286 30 1 0 -4.600926 -2.192147 2.025062 31 1 0 -6.167455 -0.810469 0.699023 32 1 0 -5.320974 0.634097 -1.122050 33 1 0 -2.891871 0.677128 -1.638146 34 1 0 2.656834 3.995696 1.881103 35 1 0 3.351923 3.826781 0.270986 36 1 0 3.539420 2.531325 1.451803 37 1 0 -1.848526 2.544432 0.180344 38 1 0 -1.502733 2.764357 -1.545477 39 1 0 -1.939217 4.161856 -0.543689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796953 0.000000 3 N 2.796913 1.694598 0.000000 4 C 2.938254 2.595506 1.280342 0.000000 5 C 4.366754 3.970469 2.394286 1.456550 0.000000 6 Al 4.085686 3.215738 3.452720 3.965472 4.843970 7 O 2.634366 1.528911 2.564517 3.394064 4.652888 8 C 1.391931 2.717391 3.480333 3.481754 4.767850 9 C 2.394427 4.019960 4.712234 4.458680 5.618668 10 C 2.753763 4.549304 5.285483 4.912880 6.061718 11 C 2.386767 4.066909 4.864529 4.551085 5.758754 12 C 1.387311 2.789892 3.685019 3.599021 4.930832 13 C 5.014554 5.037371 3.630173 2.449482 1.396176 14 C 6.395146 6.319722 4.800752 3.728367 2.410763 15 C 7.109493 6.698171 5.044234 4.230047 2.773973 16 C 6.675673 5.944557 4.250055 3.751312 2.405502 17 C 5.374038 4.563320 2.868943 2.492837 1.398564 18 C 5.070075 4.532925 5.225072 5.730579 6.704151 19 O 5.240995 3.930578 3.651436 4.314033 4.820561 20 C 4.107678 4.234670 3.758862 3.180916 3.620675 21 N 3.836603 3.598012 3.346106 3.187807 3.868255 22 C 5.658715 4.282918 3.449577 3.994068 4.111389 23 H 2.411767 2.782380 2.079605 1.093415 2.170270 24 H 2.156985 2.822924 3.432848 3.602160 4.783892 25 H 3.378897 4.860121 5.457519 5.177737 6.216525 26 H 3.837480 5.632873 6.325879 5.865560 6.919020 27 H 3.369271 4.929249 5.688482 5.315780 6.436575 28 H 2.149921 2.946893 3.789578 3.794602 5.060902 29 H 4.658252 5.057964 3.923572 2.645633 2.150171 30 H 7.057330 7.182323 5.745807 4.593515 3.393291 31 H 8.187408 7.772847 6.109478 5.314208 3.858165 32 H 7.508385 6.593169 4.919359 4.629881 3.388942 33 H 5.309969 4.175266 2.563294 2.706267 2.145942 34 H 5.999208 5.492164 5.987340 6.384333 7.202729 35 H 5.500477 4.771981 5.628282 6.324943 7.349272 36 H 4.743091 4.589067 5.473052 5.866775 6.952072 37 H 5.493859 4.372609 3.272277 3.456578 3.340919 38 H 5.448351 3.900185 2.985275 3.740022 3.891856 39 H 6.752299 5.347275 4.500837 5.009623 4.941729 6 7 8 9 10 6 Al 0.000000 7 O 1.903260 0.000000 8 C 5.435952 3.891092 0.000000 9 C 6.413468 5.015752 1.387207 0.000000 10 C 6.309322 5.185788 2.404136 1.391303 0.000000 11 C 5.195796 4.324301 2.785902 2.414007 1.389568 12 C 3.915890 2.943086 2.428917 2.796372 2.410306 13 C 5.734548 5.683620 5.289662 5.841258 6.123259 14 C 6.805844 6.926251 6.620615 7.133230 7.421740 15 C 7.089889 7.276248 7.377278 8.067369 8.478928 16 C 6.391032 6.506978 7.021868 7.916728 8.441825 17 C 5.242243 5.170437 5.789296 6.781328 7.332829 18 C 1.944561 3.029008 6.445751 7.237120 6.878955 19 O 1.718704 2.930735 6.463057 7.596250 7.695772 20 C 3.067759 3.834336 5.196143 5.733719 5.358289 21 N 1.897249 2.885420 5.093261 5.831079 5.556481 22 C 2.845158 3.730559 6.723153 7.895122 8.134599 23 H 4.205914 3.563435 2.903398 3.641576 3.938546 24 H 5.887252 4.228404 1.085359 2.151204 3.391618 25 H 7.439442 5.979780 2.143062 1.083251 2.152191 26 H 7.283752 6.236742 3.384592 2.145854 1.083720 27 H 5.496451 4.927851 3.868955 3.395801 2.149709 28 H 3.083161 2.536082 3.406872 3.877678 3.394618 29 H 5.804985 5.691247 4.885727 5.217328 5.339440 30 H 7.602555 7.773045 7.218446 7.554203 7.737028 31 H 8.057868 8.328046 8.425852 9.075867 9.477794 32 H 6.939476 7.105650 7.866028 8.834896 9.416003 33 H 4.917355 4.742561 5.787682 6.930750 7.561037 34 H 2.557766 4.007426 7.387318 8.127062 7.676084 35 H 2.558283 3.260483 6.823848 7.691707 7.440297 36 H 2.564399 3.205110 6.083307 6.705220 6.196515 37 H 3.043642 3.979687 6.518493 7.590397 7.769533 38 H 3.352704 3.668788 6.364755 7.623501 8.046813 39 H 3.680586 4.733345 7.814831 8.990473 9.218026 11 12 13 14 15 11 C 0.000000 12 C 1.389169 0.000000 13 C 5.898789 5.350783 0.000000 14 C 7.231991 6.724284 1.386946 0.000000 15 C 8.254185 7.578893 2.400493 1.389299 0.000000 16 C 8.160135 7.293673 2.783022 2.415852 1.393632 17 C 7.012989 6.058027 2.420973 2.790996 2.405589 18 C 5.615170 4.538273 7.479087 8.575879 8.948814 19 O 6.703148 5.377464 5.877066 6.717725 6.659574 20 C 4.328862 3.573380 3.748622 4.768920 5.515411 21 N 4.445910 3.408336 4.374247 5.443672 5.991101 22 C 7.280147 5.982768 5.207418 5.849114 5.571090 23 H 3.604793 2.856572 2.608840 3.993672 4.792110 24 H 3.871212 3.409583 5.438007 6.693069 7.303159 25 H 3.396181 3.879609 6.365463 7.574208 8.505527 26 H 2.145453 3.390053 6.821179 8.052552 9.191024 27 H 1.083054 2.140188 6.454249 7.733779 8.813720 28 H 2.153743 1.081342 5.533881 6.864602 7.652110 29 H 5.148057 4.808883 1.084446 2.148784 3.386475 30 H 7.599818 7.263095 2.145109 1.083240 2.149557 31 H 9.273611 8.636072 3.382687 2.145442 1.084195 32 H 9.121441 8.185254 3.866443 3.396025 2.151409 33 H 7.202351 6.110071 3.396161 3.873886 3.395305 34 H 6.357347 5.366442 7.884325 8.879816 9.228251 35 H 6.249765 5.134897 8.247783 9.355020 9.639188 36 H 4.894983 3.988493 7.615427 8.788828 9.313789 37 H 6.935832 5.735920 4.280541 4.866732 4.672001 38 H 7.341771 6.021002 5.154543 5.820105 5.450962 39 H 8.336252 7.045676 5.966270 6.420129 5.966724 16 17 18 19 20 16 C 0.000000 17 C 1.383420 0.000000 18 C 8.311261 7.180584 0.000000 19 O 5.747354 4.742797 3.176771 0.000000 20 C 5.428442 4.567134 4.260138 3.983646 0.000000 21 N 5.631744 4.614565 3.224302 2.953259 1.170808 22 C 4.561401 3.707495 4.519211 1.393181 4.207436 23 H 4.575188 3.441617 5.755278 4.923511 2.926237 24 H 6.840802 5.622946 7.038172 6.681531 5.865413 25 H 8.404708 7.338889 8.299701 8.549154 6.700943 26 H 9.270987 8.230449 7.743743 8.710599 6.125850 27 H 8.804904 7.712822 5.642691 7.097476 4.442628 28 H 7.320759 6.098071 3.533121 4.679722 3.026165 29 H 3.867166 3.401019 7.391774 6.248013 3.469549 30 H 3.397916 3.874204 9.286315 7.620071 5.257995 31 H 2.148454 3.385297 9.899803 7.535329 6.433174 32 H 1.083446 2.140520 8.854697 6.054174 6.296854 33 H 2.153351 1.083045 6.853260 4.217209 4.914210 34 H 8.650723 7.631904 1.094857 3.486994 4.478337 35 H 8.882279 7.713154 1.094745 3.450212 5.246422 36 H 8.779692 7.611729 1.095716 4.075683 4.277375 37 H 3.826894 3.053072 4.827975 2.080318 3.481443 38 H 4.277667 3.319071 5.095263 2.065758 4.758921 39 H 4.938307 4.335126 5.119478 2.046218 5.038190 21 22 23 24 25 21 N 0.000000 22 C 3.440821 0.000000 23 H 3.153820 4.818522 0.000000 24 H 5.701337 6.803160 3.295853 0.000000 25 H 6.848632 8.767260 4.413146 2.475824 0.000000 26 H 6.433141 9.152573 4.847022 4.285569 2.475649 27 H 4.644791 7.762061 4.355679 4.954260 4.291433 28 H 2.668046 5.442614 3.214517 4.299199 4.960921 29 H 4.265302 5.790988 2.334873 5.205786 5.750730 30 H 6.086109 6.805037 4.665466 7.361474 7.939343 31 H 6.947586 6.382591 5.855566 8.331570 9.471213 32 H 6.388077 4.748844 5.536390 7.601257 9.308076 33 H 4.698400 3.151820 3.782548 5.524467 7.513353 34 H 3.547565 4.775568 6.421173 8.010399 9.202219 35 H 4.154038 4.839834 6.433346 7.317890 8.721069 36 H 3.399840 5.354908 5.689993 6.795968 7.771978 37 H 2.971808 1.101060 4.238874 6.666980 8.452555 38 H 4.017614 1.100108 4.691184 6.278309 8.416610 39 H 4.318134 1.096488 5.856669 7.867551 9.857395 26 27 28 29 30 26 H 0.000000 27 H 2.474431 0.000000 28 H 4.288326 2.475162 0.000000 29 H 5.946618 5.633363 5.067458 0.000000 30 H 8.246208 8.010753 7.429034 2.476488 0.000000 31 H 10.148135 9.800936 8.696344 4.282388 2.474152 32 H 10.273650 9.783404 8.170787 4.950538 4.290738 33 H 8.529027 7.951882 6.104499 4.285906 4.957086 34 H 8.490207 6.254599 4.309612 7.809892 9.538616 35 H 8.329122 6.351740 4.225702 8.221556 10.126800 36 H 6.985144 4.805166 2.978302 7.375039 9.428947 37 H 8.740971 7.382843 5.238433 4.872508 5.780472 38 H 9.094667 7.957548 5.646009 5.813943 6.849414 39 H 10.228722 8.774289 6.454324 6.624840 7.352314 31 32 33 34 35 31 H 0.000000 32 H 2.473784 0.000000 33 H 4.290077 2.483697 0.000000 34 H 10.117540 9.163225 7.361123 0.000000 35 H 10.597446 9.346279 7.249142 1.761862 0.000000 36 H 10.293575 9.419702 7.372064 1.762849 1.762864 37 H 5.493408 4.171751 2.807543 5.029614 5.356987 38 H 6.291009 4.392752 2.508947 5.528077 5.291121 39 H 6.644272 4.920962 3.774746 5.199126 5.363966 36 37 38 39 36 H 0.000000 37 H 5.535950 0.000000 38 H 5.870374 1.773809 0.000000 39 H 6.054427 1.774404 1.774007 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2858726 0.2153520 0.1509015 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2050.5151409564 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2050.4834728550 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46809103 A.U. after 5 cycles Convg = 0.6114D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14508397D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030860 -0.000010321 -0.000018364 2 16 0.000148797 0.000003740 -0.000055191 3 7 0.000053533 -0.000016524 -0.000079314 4 6 0.000040993 0.000034379 -0.000029801 5 6 0.000038442 0.000053333 -0.000037851 6 13 -0.000137499 -0.000076048 0.000018244 7 8 0.000035095 -0.000007819 0.000023886 8 6 0.000014053 -0.000010028 -0.000017024 9 6 -0.000013108 -0.000017965 -0.000010247 10 6 -0.000024748 -0.000026900 -0.000002810 11 6 -0.000006347 -0.000027500 -0.000005214 12 6 0.000023761 -0.000018660 -0.000013758 13 6 0.000044884 0.000198748 0.000073789 14 6 0.000046177 0.000253339 0.000095714 15 6 0.000047442 0.000162849 -0.000000325 16 6 0.000039599 0.000008544 -0.000120467 17 6 0.000037535 -0.000043424 -0.000139359 18 6 -0.000115272 0.000110740 -0.000036487 19 8 -0.000217524 -0.000194683 0.000048267 20 6 0.000103742 -0.000098019 0.000055998 21 7 0.000057179 -0.000093644 0.000042674 22 6 -0.000185044 -0.000212088 0.000173925 23 1 0.000003022 0.000006619 0.000001217 24 1 0.000001519 -0.000000366 -0.000001838 25 1 -0.000002258 -0.000001463 -0.000000764 26 1 -0.000004024 -0.000002817 0.000000339 27 1 -0.000001180 -0.000002776 0.000000199 28 1 0.000003182 -0.000001515 -0.000001247 29 1 0.000003451 0.000023373 0.000011756 30 1 0.000004880 0.000032946 0.000014407 31 1 0.000004387 0.000017397 0.000001376 32 1 0.000003630 -0.000006162 -0.000015991 33 1 0.000002717 -0.000014141 -0.000018981 34 1 -0.000013280 0.000008995 -0.000003739 35 1 -0.000014472 0.000011499 -0.000004547 36 1 -0.000003964 0.000014636 -0.000003224 37 1 -0.000003568 -0.000030020 0.000015010 38 1 -0.000022597 -0.000008729 0.000009104 39 1 -0.000023997 -0.000019525 0.000030635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253339 RMS 0.000067692 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000011 Magnitude of corrector gradient = 0.0007340859 Magnitude of analytic gradient = 0.0007322030 Magnitude of difference = 0.0000092400 Angle between gradients (degrees)= 0.7070 Pt110 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17244 NET REACTION COORDINATE UP TO THIS POINT = 11.89021 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.891154 -1.399327 -0.629548 2 16 0 1.225479 -0.024501 -1.576069 3 7 0 -0.446507 -0.017873 -1.299763 4 6 0 -0.963492 -0.748268 -0.383995 5 6 0 -2.393209 -0.737314 -0.105951 6 13 0 1.181141 2.479159 0.441104 7 8 0 1.756688 1.221010 -0.865937 8 6 0 1.825326 -2.652490 -1.231823 9 6 0 2.326576 -3.752524 -0.551380 10 6 0 2.893799 -3.587505 0.708294 11 6 0 2.961984 -2.327807 1.290855 12 6 0 2.459543 -1.218187 0.622937 13 6 0 -2.871741 -1.536225 0.934317 14 6 0 -4.228201 -1.561950 1.222419 15 6 0 -5.105131 -0.785274 0.475453 16 6 0 -4.630663 0.022693 -0.556231 17 6 0 -3.279018 0.048871 -0.849801 18 6 0 2.834904 3.286494 1.069235 19 8 0 -0.042013 3.456766 -0.267469 20 6 0 -0.104680 0.509252 2.410325 21 7 0 0.388779 1.274419 1.674243 22 6 0 -1.385084 3.212069 -0.545541 23 1 0 -0.361763 -1.422658 0.231373 24 1 0 1.387909 -2.768719 -2.218313 25 1 0 2.281593 -4.734297 -1.006938 26 1 0 3.290198 -4.447280 1.235651 27 1 0 3.405561 -2.202800 2.270966 28 1 0 2.503178 -0.235018 1.070995 29 1 0 -2.175288 -2.118522 1.527544 30 1 0 -4.599163 -2.179054 2.031762 31 1 0 -6.165739 -0.803248 0.699674 32 1 0 -5.319587 0.631835 -1.129132 33 1 0 -2.890728 0.671464 -1.646436 34 1 0 2.651292 3.999495 1.879562 35 1 0 3.345881 3.831626 0.269105 36 1 0 3.537757 2.537353 1.450534 37 1 0 -1.849935 2.532374 0.185469 38 1 0 -1.511994 2.760931 -1.540827 39 1 0 -1.948257 4.152847 -0.530986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796990 0.000000 3 N 2.796832 1.694676 0.000000 4 C 2.938227 2.595471 1.280383 0.000000 5 C 4.366714 3.970422 2.394249 1.456544 0.000000 6 Al 4.085715 3.215473 3.451815 3.961884 4.839520 7 O 2.634412 1.528976 2.564587 3.392595 4.651265 8 C 1.391936 2.717471 3.479519 3.481721 4.767759 9 C 2.394419 4.020020 4.711443 4.458489 5.618387 10 C 2.753769 4.549352 5.285094 4.912541 6.061274 11 C 2.386776 4.066931 4.864659 4.550761 5.758371 12 C 1.387298 2.789880 3.685466 3.598875 4.930692 13 C 5.014937 5.037317 3.630188 2.449539 1.396213 14 C 6.395525 6.319645 4.800707 3.728401 2.410765 15 C 7.109578 6.698069 5.044112 4.230035 2.773959 16 C 6.675449 5.944467 4.249899 3.751291 2.405527 17 C 5.373683 4.563260 2.868804 2.492803 1.398591 18 C 5.072814 4.533274 5.224811 5.728786 6.701139 19 O 5.239263 3.929146 3.647240 4.306392 4.810876 20 C 4.106928 4.236219 3.762905 3.182316 3.622560 21 N 3.835817 3.598858 3.348496 3.186886 3.867250 22 C 5.657364 4.283971 3.447071 3.985989 4.099657 23 H 2.411921 2.782269 2.079658 1.093415 2.170313 24 H 2.157003 2.823047 3.431614 3.602226 4.783882 25 H 3.378889 4.860192 5.456458 5.177553 6.216223 26 H 3.837487 5.632922 6.325420 5.865136 6.918443 27 H 3.369269 4.929242 5.688800 5.315365 6.436080 28 H 2.149891 2.946825 3.790552 3.794498 5.060841 29 H 4.658996 5.057920 3.923656 2.645757 2.150240 30 H 7.057958 7.182269 5.745808 4.593597 3.393326 31 H 8.187531 7.772744 6.109351 5.314201 3.858155 32 H 7.507995 6.593058 4.919160 4.629846 3.388975 33 H 5.309297 4.175222 2.563120 2.706222 2.145990 34 H 6.001726 5.492438 5.986962 6.382132 7.199071 35 H 5.503333 4.771843 5.626917 6.322394 7.345273 36 H 4.747156 4.590213 5.474274 5.867031 6.951436 37 H 5.488012 4.370217 3.267917 3.445676 3.327302 38 H 5.451568 3.905589 2.985820 3.735450 3.882413 39 H 6.751106 5.349302 4.499019 5.001229 4.928723 6 7 8 9 10 6 Al 0.000000 7 O 1.903300 0.000000 8 C 5.435759 3.891347 0.000000 9 C 6.413339 5.015950 1.387203 0.000000 10 C 6.309437 5.185850 2.404151 1.391313 0.000000 11 C 5.196191 4.324187 2.785914 2.413999 1.389556 12 C 3.916343 2.942861 2.428908 2.796348 2.410297 13 C 5.726467 5.680284 5.291564 5.843097 6.123748 14 C 6.797206 6.922789 6.622520 7.135130 7.422269 15 C 7.083426 7.273862 7.377840 8.067790 8.478773 16 C 6.387955 6.506161 7.020884 7.915520 8.440976 17 C 5.240779 5.170349 5.787713 6.779554 7.331750 18 C 1.944549 3.028806 6.448694 7.241034 6.883721 19 O 1.718691 2.931228 6.460646 7.593727 7.693690 20 C 3.067850 3.834734 5.194880 5.731094 5.354550 21 N 1.897332 2.885574 5.092101 5.829117 5.553961 22 C 2.845371 3.733324 6.720920 7.891896 8.131122 23 H 4.201037 3.561025 2.904615 3.642547 3.938616 24 H 5.886890 4.228812 1.085359 2.151194 3.391628 25 H 7.439205 5.980057 2.143052 1.083252 2.152196 26 H 7.283885 6.236812 3.384605 2.145864 1.083720 27 H 5.497016 4.927617 3.868966 3.395804 2.149710 28 H 3.084040 2.535541 3.406850 3.877646 3.394600 29 H 5.795226 5.686973 4.889186 5.220983 5.340854 30 H 7.592171 7.768780 7.221440 7.557400 7.738203 31 H 8.050944 8.325479 8.426594 9.076496 9.477731 32 H 6.938135 7.105637 7.864293 8.832905 9.414811 33 H 4.919929 4.744434 5.784612 6.927560 7.559387 34 H 2.557719 4.007251 7.389983 8.130727 7.680706 35 H 2.558290 3.260241 6.827051 7.696201 7.445856 36 H 2.564366 3.204841 6.087852 6.710975 6.203184 37 H 3.042302 3.979053 6.511457 7.581961 7.760752 38 H 3.355656 3.675747 6.366970 7.624875 8.048117 39 H 3.679582 4.736505 7.813047 8.987186 9.213814 11 12 13 14 15 11 C 0.000000 12 C 1.389179 0.000000 13 C 5.897972 5.349831 0.000000 14 C 7.231181 6.723352 1.386956 0.000000 15 C 8.253644 7.578486 2.400524 1.389313 0.000000 16 C 8.159955 7.293918 2.783122 2.415920 1.393665 17 C 7.012925 6.058504 2.421050 2.791019 2.405573 18 C 5.620110 4.542272 7.472792 8.568450 8.942932 19 O 6.701766 5.376411 5.863584 6.703093 6.646954 20 C 4.325106 3.571280 3.744222 4.764916 5.515799 21 N 4.443467 3.406815 4.367860 5.437430 5.988529 22 C 7.277333 5.981109 5.190995 5.830974 5.555172 23 H 3.604038 2.855678 2.609027 3.993860 4.792220 24 H 3.871224 3.409582 5.440840 6.695941 7.304108 25 H 3.396171 3.879586 6.368123 7.577020 8.506230 26 H 2.145445 3.390051 6.821623 8.053051 9.190742 27 H 1.083053 2.140189 6.452555 7.732041 8.812782 28 H 2.153743 1.081333 5.531869 6.862590 7.651393 29 H 5.146978 4.807345 1.084451 2.148797 3.386507 30 H 7.598817 7.261775 2.145134 1.083266 2.149587 31 H 9.273031 8.635597 3.382711 2.145447 1.084199 32 H 9.121416 8.185792 3.866556 3.396117 2.151483 33 H 7.202607 6.111157 3.396254 3.873926 3.395302 34 H 6.362221 5.370296 7.876648 8.870678 9.221043 35 H 6.255395 5.139203 8.241065 9.346988 9.632131 36 H 4.901714 3.993939 7.611977 8.784443 9.310755 37 H 6.928045 5.729719 4.261263 4.847155 4.656950 38 H 7.343715 6.023982 5.142062 5.805223 5.436137 39 H 8.332373 7.043312 5.946888 6.397772 5.946748 16 17 18 19 20 16 C 0.000000 17 C 1.383406 0.000000 18 C 8.308383 7.179481 0.000000 19 O 5.738636 4.736144 3.176858 0.000000 20 C 5.433388 4.573488 4.260605 3.982756 0.000000 21 N 5.633527 4.617954 3.224594 2.952705 1.170811 22 C 4.550386 3.699376 4.518998 1.393212 4.204973 23 H 4.575245 3.441615 5.752982 4.915268 2.923388 24 H 6.839423 5.620662 7.040410 6.678857 5.864913 25 H 8.403057 7.336469 8.303598 8.546314 6.698268 26 H 9.269926 8.229161 7.748951 8.708441 6.121459 27 H 8.804928 7.713158 5.648200 7.096486 4.438067 28 H 7.321609 6.099495 3.537102 4.679611 3.024676 29 H 3.867271 3.401115 7.384191 6.233520 3.460045 30 H 3.397998 3.874253 9.277070 7.603719 5.250778 31 H 2.148472 3.385282 9.893136 7.522174 6.433149 32 H 1.083460 2.140513 8.853009 6.047767 6.303811 33 H 2.153328 1.083060 6.855371 4.215997 4.923990 34 H 8.647248 7.630559 1.094858 3.486860 4.478715 35 H 8.877747 7.710413 1.094748 3.450545 5.246843 36 H 8.779163 7.612655 1.095720 4.075734 4.278054 37 H 3.818516 3.046613 4.826744 2.080441 3.476912 38 H 4.265380 3.309858 5.097467 2.065544 4.760482 39 H 4.924846 4.326106 5.117607 2.046395 5.032481 21 22 23 24 25 21 N 0.000000 22 C 3.439262 0.000000 23 H 3.149509 4.809519 0.000000 24 H 5.700632 6.801285 3.297604 0.000000 25 H 6.846615 8.763683 4.414487 2.475802 0.000000 26 H 6.430274 9.148581 4.847033 4.285573 2.475655 27 H 4.641993 7.759111 4.354456 4.954271 4.291437 28 H 2.667018 5.441891 3.212995 4.299187 4.960888 29 H 4.255350 5.773847 2.335200 5.210621 5.755837 30 H 6.077324 6.785058 4.665737 7.365859 7.944040 31 H 6.944652 6.366160 5.855691 8.332786 9.472227 32 H 6.391969 4.741150 5.536419 7.598722 9.305280 33 H 4.705914 3.151762 3.782483 5.519841 7.508936 34 H 3.547839 4.774254 6.418315 8.012330 9.205850 35 H 4.154295 4.840406 6.430827 7.320208 8.725596 36 H 3.400164 5.354804 5.689842 6.799756 7.777790 37 H 2.968289 1.101112 4.225996 6.660585 8.443688 38 H 4.019867 1.100103 4.686805 6.280561 8.417528 39 H 4.313945 1.096557 5.846743 7.866711 9.853907 26 27 28 29 30 26 H 0.000000 27 H 2.474444 0.000000 28 H 4.288317 2.475155 0.000000 29 H 5.948096 5.630777 5.063997 0.000000 30 H 8.247464 8.008332 7.426008 2.476504 0.000000 31 H 10.147955 9.799872 8.695451 4.282408 2.474159 32 H 10.272196 9.783866 8.172370 4.950657 4.290846 33 H 8.527122 7.953030 6.107402 4.286027 4.957151 34 H 8.495341 6.260238 4.313562 7.800636 9.527157 35 H 8.335322 6.358090 4.229748 8.214087 10.117260 36 H 6.992321 4.812447 2.983362 7.370345 9.422940 37 H 8.731519 7.375053 5.233756 4.851583 5.758872 38 H 9.095503 7.959318 5.649684 5.802062 6.833554 39 H 10.223727 8.769752 6.452516 6.604480 7.327206 31 32 33 34 35 31 H 0.000000 32 H 2.473856 0.000000 33 H 4.290070 2.483652 0.000000 34 H 10.109328 9.161239 7.363588 0.000000 35 H 10.589540 9.342594 7.249221 1.761875 0.000000 36 H 10.289861 9.420097 7.375512 1.762879 1.762876 37 H 5.478772 4.168779 2.811069 5.028264 5.356449 38 H 6.275393 4.381815 2.505580 5.528658 5.293505 39 H 6.623032 4.911331 3.775249 5.195201 5.363881 36 37 38 39 36 H 0.000000 37 H 5.534224 0.000000 38 H 5.873518 1.773849 0.000000 39 H 6.052486 1.774516 1.774130 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2861369 0.2153440 0.1510231 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2050.8157052278 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2050.7840100066 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46812752 A.U. after 9 cycles Convg = 0.5964D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14420861D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 114 vectors produced by pass 0 Test12= 3.68D-10 1.00D-07 XBig12= 1.24D-01 9.78D-02. AX will form 114 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 1 Test12= 3.68D-10 1.00D-07 XBig12= 3.93D-02 3.49D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 2 Test12= 3.68D-10 1.00D-07 XBig12= 7.44D-04 5.68D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 3 Test12= 3.68D-10 1.00D-07 XBig12= 8.05D-06 3.66D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 4 Test12= 3.68D-10 1.00D-07 XBig12= 7.41D-08 2.73D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 65 vectors produced by pass 5 Test12= 3.68D-10 1.00D-07 XBig12= 5.81D-10 2.03D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 6 Test12= 3.68D-10 1.00D-07 XBig12= 3.67D-12 1.88D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 639 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023236 0.000016909 -0.000001353 2 16 0.000143424 0.000002016 -0.000030525 3 7 0.000069949 -0.000022395 -0.000058624 4 6 0.000007894 0.000054422 -0.000013572 5 6 0.000035176 0.000053900 -0.000020076 6 13 -0.000109403 -0.000052408 0.000009234 7 8 -0.000005105 -0.000042893 0.000028929 8 6 -0.000010834 0.000013474 -0.000008436 9 6 -0.000012738 -0.000008869 -0.000008367 10 6 -0.000029763 -0.000028687 0.000002361 11 6 0.000005406 -0.000027498 -0.000002308 12 6 -0.000012065 -0.000009739 -0.000047184 13 6 0.000067896 0.000208458 0.000044804 14 6 0.000064209 0.000256416 0.000078359 15 6 0.000044318 0.000164710 -0.000013583 16 6 0.000096024 -0.000013328 -0.000102006 17 6 0.000018979 -0.000076469 -0.000137013 18 6 -0.000136267 0.000086458 -0.000037375 19 8 -0.000215152 -0.000177709 0.000047165 20 6 0.000110158 -0.000096819 0.000051636 21 7 0.000042042 -0.000111031 0.000016455 22 6 -0.000180573 -0.000213985 0.000180713 23 1 0.000001756 0.000007746 -0.000004976 24 1 -0.000004831 -0.000003795 -0.000008125 25 1 -0.000005093 -0.000002943 -0.000004179 26 1 -0.000000279 -0.000009769 0.000003722 27 1 -0.000001345 -0.000001722 0.000003323 28 1 -0.000000829 0.000000476 -0.000003296 29 1 0.000011651 0.000028850 0.000008959 30 1 0.000011379 0.000040991 0.000001842 31 1 -0.000000022 0.000017799 0.000000839 32 1 0.000006176 -0.000010300 -0.000010133 33 1 -0.000000343 -0.000026272 -0.000009015 34 1 -0.000014755 0.000011138 -0.000000484 35 1 -0.000012407 0.000014045 -0.000004665 36 1 -0.000005684 0.000012223 -0.000002688 37 1 0.000017527 -0.000001247 -0.000006087 38 1 -0.000024404 -0.000003637 0.000027008 39 1 0.000004692 -0.000048521 0.000028718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256416 RMS 0.000067287 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000004381 Current lowest Hessian eigenvalue = 0.0000190574 Pt111 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.890977 -1.399258 -0.629505 2 16 0 1.225411 -0.024519 -1.576039 3 7 0 -0.446496 -0.017856 -1.299737 4 6 0 -0.963470 -0.748166 -0.383916 5 6 0 -2.393117 -0.737282 -0.105930 6 13 0 1.181175 2.479174 0.441047 7 8 0 1.756536 1.220941 -0.865874 8 6 0 1.825072 -2.652420 -1.231756 9 6 0 2.326432 -3.752436 -0.551358 10 6 0 2.893746 -3.587436 0.708292 11 6 0 2.961928 -2.327728 1.290841 12 6 0 2.459364 -1.218127 0.622935 13 6 0 -2.871547 -1.536135 0.934338 14 6 0 -4.228006 -1.561918 1.222399 15 6 0 -5.104994 -0.785317 0.475441 16 6 0 -4.630514 0.022548 -0.556282 17 6 0 -3.278946 0.048672 -0.849922 18 6 0 2.834820 3.286381 1.069358 19 8 0 -0.041866 3.456927 -0.267475 20 6 0 -0.104554 0.509164 2.410294 21 7 0 0.388648 1.274248 1.673956 22 6 0 -1.384908 3.212050 -0.545461 23 1 0 -0.361729 -1.422536 0.231443 24 1 0 1.387563 -2.768691 -2.218212 25 1 0 2.281400 -4.734204 -1.006935 26 1 0 3.290229 -4.447216 1.235601 27 1 0 3.405520 -2.202687 2.270945 28 1 0 2.502960 -0.234955 1.070988 29 1 0 -2.175001 -2.118258 1.527624 30 1 0 -4.598923 -2.178986 2.031758 31 1 0 -6.165602 -0.803276 0.699682 32 1 0 -5.319462 0.631631 -1.129202 33 1 0 -2.890664 0.671146 -1.646625 34 1 0 2.651119 3.999293 1.879753 35 1 0 3.345876 3.831635 0.269355 36 1 0 3.537642 2.537205 1.450642 37 1 0 -1.849693 2.532704 0.185828 38 1 0 -1.511860 2.760513 -1.540533 39 1 0 -1.948032 4.152797 -0.531282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796889 0.000000 3 N 2.796651 1.694597 0.000000 4 C 2.938044 2.595384 1.280368 0.000000 5 C 4.366440 3.970264 2.394177 1.456463 0.000000 6 Al 4.085601 3.215443 3.451783 3.961791 4.839457 7 O 2.634271 1.528921 2.564411 3.392359 4.650997 8 C 1.391928 2.717349 3.479306 3.481520 4.767427 9 C 2.394405 4.019898 4.711294 4.458378 5.618158 10 C 2.753792 4.549273 5.285007 4.912483 6.061126 11 C 2.386781 4.066849 4.864561 4.550668 5.758211 12 C 1.387256 2.789771 3.685287 3.598667 4.930418 13 C 5.014576 5.037066 3.630033 2.449377 1.396144 14 C 6.395151 6.319383 4.800533 3.728221 2.410664 15 C 7.109250 6.697866 5.043993 4.229905 2.773910 16 C 6.675083 5.944239 4.249749 3.751123 2.405433 17 C 5.373377 4.563095 2.868716 2.492697 1.398550 18 C 5.072690 4.533253 5.224713 5.728576 6.700932 19 O 5.239225 3.929224 3.647383 4.306474 4.811015 20 C 4.106652 4.236092 3.762845 3.182172 3.622503 21 N 3.835434 3.598532 3.348111 3.186411 3.866841 22 C 5.657088 4.283834 3.447005 3.985852 4.099622 23 H 2.411733 2.782168 2.079622 1.093405 2.170237 24 H 2.157027 2.822970 3.431394 3.602016 4.783503 25 H 3.378868 4.860054 5.456289 5.177435 6.215971 26 H 3.837522 5.632854 6.325368 5.865131 6.918362 27 H 3.369265 4.929155 5.688697 5.315260 6.435925 28 H 2.149837 2.946721 3.790351 3.794241 5.060538 29 H 4.658577 5.057595 3.923441 2.645552 2.150154 30 H 7.057556 7.181977 5.745606 4.593392 3.393199 31 H 8.187209 7.772544 6.109234 5.314075 3.858109 32 H 7.507639 6.592842 4.919016 4.629683 3.388880 33 H 5.308973 4.175046 2.563009 2.706097 2.145919 34 H 6.001545 5.492377 5.986807 6.381834 7.198777 35 H 5.503355 4.771978 5.626963 6.322325 7.345195 36 H 4.747027 4.590168 5.474146 5.866794 6.951193 37 H 5.487960 4.370336 3.268214 3.445883 3.327648 38 H 5.450959 3.905165 2.985350 3.734879 3.881916 39 H 6.750774 5.349040 4.498831 5.001051 4.928681 6 7 8 9 10 6 Al 0.000000 7 O 1.903217 0.000000 8 C 5.435635 3.891207 0.000000 9 C 6.413225 5.015793 1.387205 0.000000 10 C 6.309365 5.185724 2.404185 1.391326 0.000000 11 C 5.196109 4.324054 2.785922 2.413990 1.389560 12 C 3.916234 2.942715 2.428868 2.796312 2.410311 13 C 5.726308 5.679911 5.291152 5.842796 6.123523 14 C 6.797071 6.922423 6.622071 7.134791 7.422020 15 C 7.083361 7.273568 7.377426 8.067478 8.478557 16 C 6.387911 6.505875 7.020422 7.915152 8.440712 17 C 5.240861 5.170159 5.787287 6.779220 7.331537 18 C 1.944453 3.028839 6.448571 7.240865 6.883546 19 O 1.718672 2.931206 6.460605 7.593704 7.693698 20 C 3.067894 3.834522 5.194574 5.730821 5.354320 21 N 1.897369 2.885255 5.091679 5.828771 5.553737 22 C 2.845187 3.733076 6.720638 7.891651 8.130916 23 H 4.200932 3.560776 2.904422 3.642447 3.938565 24 H 5.886795 4.228726 1.085371 2.151193 3.391660 25 H 7.439084 5.979894 2.143036 1.083257 2.152219 26 H 7.283839 6.236699 3.384646 2.145891 1.083732 27 H 5.496914 4.927475 3.868978 3.395813 2.149727 28 H 3.083900 2.535393 3.406802 3.877608 3.394612 29 H 5.794907 5.686481 4.888772 5.220690 5.340598 30 H 7.591993 7.768374 7.220968 7.557035 7.737919 31 H 8.050870 8.325184 8.426189 9.076193 9.477521 32 H 6.938111 7.105377 7.863834 8.832534 9.414548 33 H 4.920083 4.744294 5.784149 6.927177 7.559137 34 H 2.557610 4.007242 7.389799 8.130500 7.680472 35 H 2.558233 3.260440 6.827089 7.696166 7.445784 36 H 2.564291 3.204862 6.087722 6.710784 6.202976 37 H 3.042066 3.978906 6.511448 7.581982 7.760754 38 H 3.355331 3.675304 6.366341 7.624267 8.047548 39 H 3.679453 4.736197 7.812679 8.986888 9.213607 11 12 13 14 15 11 C 0.000000 12 C 1.389203 0.000000 13 C 5.897724 5.349459 0.000000 14 C 7.230927 6.722980 1.386948 0.000000 15 C 8.253432 7.578165 2.400542 1.389303 0.000000 16 C 8.159709 7.293572 2.783058 2.415834 1.393639 17 C 7.012749 6.058241 2.420986 2.790919 2.405531 18 C 5.619914 4.542120 7.472450 8.568135 8.942713 19 O 6.701743 5.376347 5.863626 6.703155 6.647091 20 C 4.324863 3.570974 3.744054 4.764801 5.515772 21 N 4.443284 3.406529 4.367397 5.437024 5.988184 22 C 7.277097 5.980806 5.190873 5.830892 5.555198 23 H 3.603941 2.855453 2.608860 3.993685 4.792092 24 H 3.871244 3.409564 5.440385 6.695425 7.303618 25 H 3.396177 3.879554 6.367814 7.576655 8.505878 26 H 2.145475 3.390091 6.821483 8.052886 9.190599 27 H 1.083057 2.140212 6.452315 7.731801 8.812583 28 H 2.153761 1.081332 5.531462 6.862191 7.651049 29 H 5.146648 4.806874 1.084450 2.148838 3.386544 30 H 7.598523 7.261367 2.145091 1.083242 2.149545 31 H 9.272822 8.635277 3.382742 2.145472 1.084202 32 H 9.121176 8.185458 3.866484 3.396022 2.151422 33 H 7.202416 6.110897 3.396149 3.873804 3.395248 34 H 6.361966 5.370087 7.876205 8.870261 9.220730 35 H 6.255286 5.139165 8.240843 9.346785 9.632026 36 H 4.901486 3.993783 7.611595 8.784087 9.310496 37 H 6.927955 5.729552 4.261444 4.847347 4.657266 38 H 7.343136 6.023353 5.141490 5.804709 5.435777 39 H 8.332169 7.043023 5.946836 6.397784 5.946837 16 17 18 19 20 16 C 0.000000 17 C 1.383345 0.000000 18 C 8.308221 7.179452 0.000000 19 O 5.738820 4.736468 3.176717 0.000000 20 C 5.433386 4.573601 4.260395 3.982924 0.000000 21 N 5.633179 4.617709 3.224590 2.952725 1.170809 22 C 4.550494 3.699599 4.518769 1.393199 4.204924 23 H 4.575075 3.441505 5.752732 4.915322 2.923182 24 H 6.838880 5.620147 7.040353 6.678845 5.864624 25 H 8.402639 7.336075 8.303436 8.546285 6.697995 26 H 9.269726 8.229002 7.748778 8.708477 6.121287 27 H 8.804699 7.713009 5.647953 7.096427 4.437811 28 H 7.321255 6.099244 3.536939 4.679489 3.024332 29 H 3.867203 3.401030 7.383660 6.233404 3.459654 30 H 3.397897 3.874129 9.276691 7.603733 5.250599 31 H 2.148471 3.385243 9.892904 7.522291 6.433117 32 H 1.083452 2.140455 8.852891 6.047966 6.303832 33 H 2.153278 1.083038 6.855450 4.216430 4.924149 34 H 8.647020 7.630478 1.094865 3.486677 4.478415 35 H 8.877704 7.710503 1.094753 3.450419 5.246703 36 H 8.778954 7.612573 1.095719 4.075622 4.277789 37 H 3.818976 3.047287 4.826315 2.080363 3.476848 38 H 4.265115 3.309625 5.097224 2.065563 4.760054 39 H 4.924966 4.326280 5.117460 2.046289 5.032627 21 22 23 24 25 21 N 0.000000 22 C 3.438952 0.000000 23 H 3.149056 4.809352 0.000000 24 H 5.700189 6.801026 3.297418 0.000000 25 H 6.846252 8.763431 4.414392 2.475758 0.000000 26 H 6.430123 9.148412 4.847042 4.285605 2.475694 27 H 4.641873 7.758848 4.354350 4.954296 4.291470 28 H 2.666754 5.441532 3.212729 4.299159 4.960856 29 H 4.254739 5.773570 2.334966 5.210202 5.755577 30 H 6.076900 6.784926 4.665529 7.365325 7.943654 31 H 6.944314 6.366180 5.855567 8.332302 9.471883 32 H 6.391649 4.741311 5.536252 7.598179 9.304851 33 H 4.705728 3.152151 3.782349 5.519277 7.508479 34 H 3.547816 4.773985 6.417975 8.012210 9.205630 35 H 4.154314 4.840261 6.430714 7.320334 8.725573 36 H 3.400161 5.354563 5.689560 6.799697 7.777610 37 H 2.967896 1.101054 4.226115 6.660633 8.443730 38 H 4.019185 1.100078 4.686214 6.279968 8.416907 39 H 4.313837 1.096501 5.846576 7.866316 9.853584 26 27 28 29 30 26 H 0.000000 27 H 2.474498 0.000000 28 H 4.288361 2.475173 0.000000 29 H 5.947946 5.630441 5.063464 0.000000 30 H 8.247270 8.008051 7.425570 2.476537 0.000000 31 H 10.147819 9.799672 8.695103 4.282471 2.474163 32 H 10.271990 9.783643 8.172032 4.950581 4.290736 33 H 8.526916 7.952874 6.107178 4.285884 4.957005 34 H 8.495111 6.259928 4.313340 7.799990 9.526665 35 H 8.335233 6.357905 4.229690 8.213680 10.116989 36 H 6.992110 4.812165 2.983216 7.369773 9.422518 37 H 8.731558 7.374883 5.233454 4.851565 5.758971 38 H 9.094962 7.958727 5.649039 5.801357 6.832998 39 H 10.223574 8.769559 6.452206 6.604296 7.327200 31 32 33 34 35 31 H 0.000000 32 H 2.473808 0.000000 33 H 4.290023 2.483616 0.000000 34 H 10.108996 9.161065 7.363645 0.000000 35 H 10.589418 9.342595 7.249421 1.761868 0.000000 36 H 10.289592 9.419932 7.375525 1.762884 1.762884 37 H 5.479040 4.169254 2.811922 5.027681 5.356131 38 H 6.275067 4.381686 2.505556 5.528411 5.293448 39 H 6.623128 4.911482 3.775505 5.195079 5.363732 36 37 38 39 36 H 0.000000 37 H 5.533820 0.000000 38 H 5.873199 1.773796 0.000000 39 H 6.052337 1.774434 1.774060 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2861455 0.2153615 0.1510324 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2050.8744091970 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2050.8427126500 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46812763 A.U. after 6 cycles Convg = 0.5922D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14476775D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028906 -0.000036106 -0.000032102 2 16 0.000134049 0.000008467 -0.000070914 3 7 0.000029593 -0.000012137 -0.000093442 4 6 0.000075453 0.000015010 -0.000039378 5 6 0.000034076 0.000044576 -0.000045168 6 13 -0.000156089 -0.000088892 0.000026788 7 8 0.000066552 0.000028232 0.000021791 8 6 0.000022285 -0.000031431 -0.000020318 9 6 -0.000024564 -0.000023671 -0.000010273 10 6 -0.000020452 -0.000020643 -0.000011814 11 6 -0.000016797 -0.000022178 -0.000012507 12 6 0.000057181 -0.000025177 0.000019874 13 6 0.000032874 0.000193632 0.000093730 14 6 0.000025390 0.000246747 0.000108868 15 6 0.000063466 0.000154024 0.000001994 16 6 -0.000024022 0.000006043 -0.000127288 17 6 0.000061616 -0.000026744 -0.000142040 18 6 -0.000087773 0.000119551 -0.000023110 19 8 -0.000214302 -0.000190973 0.000043657 20 6 0.000100844 -0.000090946 0.000048990 21 7 0.000057801 -0.000079730 0.000059904 22 6 -0.000174841 -0.000199888 0.000165003 23 1 0.000002980 0.000008644 0.000006059 24 1 0.000006062 0.000002871 0.000004983 25 1 -0.000000681 0.000000309 0.000002948 26 1 -0.000007634 0.000004832 -0.000003822 27 1 -0.000000534 -0.000003425 -0.000003664 28 1 0.000007463 -0.000003643 0.000000305 29 1 -0.000006118 0.000025175 0.000008312 30 1 0.000003129 0.000034726 0.000013043 31 1 0.000009841 0.000017258 0.000000073 32 1 0.000004529 -0.000009542 -0.000014936 33 1 0.000001056 -0.000014784 -0.000014063 34 1 -0.000011609 0.000004439 -0.000006296 35 1 -0.000017010 0.000006556 -0.000001213 36 1 -0.000006441 0.000019101 -0.000004560 37 1 -0.000009150 -0.000030867 0.000011696 38 1 -0.000022052 -0.000008326 0.000011344 39 1 -0.000025075 -0.000021091 0.000027540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246747 RMS 0.000067541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000009 Magnitude of corrector gradient = 0.0007046887 Magnitude of analytic gradient = 0.0007305695 Magnitude of difference = 0.0001517177 Angle between gradients (degrees)= 11.9593 Pt111 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.891123 -1.399322 -0.629544 2 16 0 1.225455 -0.024484 -1.576048 3 7 0 -0.446533 -0.017899 -1.299768 4 6 0 -0.963493 -0.748268 -0.383973 5 6 0 -2.393213 -0.737354 -0.105959 6 13 0 1.181152 2.479176 0.441146 7 8 0 1.756653 1.221016 -0.865900 8 6 0 1.825206 -2.652488 -1.231800 9 6 0 2.326475 -3.752528 -0.551381 10 6 0 2.893797 -3.587510 0.708248 11 6 0 2.962056 -2.327809 1.290794 12 6 0 2.459599 -1.218183 0.622900 13 6 0 -2.871726 -1.536137 0.934372 14 6 0 -4.228184 -1.561841 1.222469 15 6 0 -5.105130 -0.785276 0.475439 16 6 0 -4.630678 0.022551 -0.556312 17 6 0 -3.279037 0.048706 -0.849875 18 6 0 2.834897 3.286479 1.069310 19 8 0 -0.041941 3.456809 -0.267466 20 6 0 -0.104665 0.509253 2.410324 21 7 0 0.388760 1.274440 1.674255 22 6 0 -1.384957 3.212089 -0.545640 23 1 0 -0.361745 -1.422592 0.231438 24 1 0 1.387714 -2.768716 -2.218257 25 1 0 2.281429 -4.734305 -1.006923 26 1 0 3.290216 -4.447289 1.235583 27 1 0 3.405705 -2.202806 2.270872 28 1 0 2.503302 -0.235008 1.070936 29 1 0 -2.175252 -2.118324 1.527655 30 1 0 -4.599134 -2.178828 2.031870 31 1 0 -6.165734 -0.803226 0.699663 32 1 0 -5.319611 0.631616 -1.129255 33 1 0 -2.890740 0.671226 -1.646523 34 1 0 2.651271 3.999483 1.879628 35 1 0 3.345900 3.831594 0.269192 36 1 0 3.537721 2.537337 1.450636 37 1 0 -1.849928 2.532733 0.185523 38 1 0 -1.511824 2.760619 -1.540754 39 1 0 -1.948014 4.152878 -0.531479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796988 0.000000 3 N 2.796813 1.694673 0.000000 4 C 2.938198 2.595458 1.280378 0.000000 5 C 4.366677 3.970403 2.394235 1.456540 0.000000 6 Al 4.085728 3.215486 3.451887 3.961908 4.839573 7 O 2.634410 1.528971 2.564601 3.392570 4.651248 8 C 1.391936 2.717465 3.479437 3.481625 4.767632 9 C 2.394415 4.020013 4.711382 4.458419 5.618286 10 C 2.753763 4.549344 5.285079 4.912528 6.061254 11 C 2.386773 4.066925 4.864687 4.550795 5.758417 12 C 1.387297 2.789876 3.685504 3.598913 4.930742 13 C 5.014905 5.037281 3.630151 2.449515 1.396180 14 C 6.395488 6.319600 4.800658 3.728372 2.410730 15 C 7.109542 6.698037 5.044081 4.230025 2.773953 16 C 6.675400 5.944440 4.249874 3.751280 2.405519 17 C 5.373628 4.563237 2.868783 2.492784 1.398565 18 C 5.072824 4.533288 5.224867 5.728786 6.701166 19 O 5.239259 3.929132 3.647319 4.306449 4.810983 20 C 4.106899 4.236184 3.762917 3.182301 3.622590 21 N 3.835829 3.598852 3.348532 3.186885 3.867279 22 C 5.657282 4.283853 3.447052 3.985999 4.099756 23 H 2.411896 2.782251 2.079650 1.093410 2.170310 24 H 2.157005 2.823043 3.431484 3.602081 4.783685 25 H 3.378886 4.860185 5.456375 5.177459 6.216078 26 H 3.837482 5.632914 6.325409 5.865131 6.918433 27 H 3.369267 4.929237 5.688852 5.315429 6.436173 28 H 2.149889 2.946819 3.790634 3.794584 5.060958 29 H 4.658956 5.057860 3.923593 2.645701 2.150181 30 H 7.057916 7.182208 5.745740 4.593548 3.393265 31 H 8.187494 7.772707 6.109315 5.314188 3.858145 32 H 7.507936 6.593025 4.919129 4.629825 3.388955 33 H 5.309202 4.175170 2.563061 2.706155 2.145919 34 H 6.001738 5.492446 5.987011 6.382127 7.199097 35 H 5.503325 4.771848 5.626969 6.322391 7.345300 36 H 4.747180 4.590242 5.474325 5.867020 6.951443 37 H 5.488246 4.370409 3.268230 3.446020 3.327700 38 H 5.451189 3.905219 2.985478 3.735117 3.882177 39 H 6.750964 5.349054 4.498899 5.001227 4.928858 6 7 8 9 10 6 Al 0.000000 7 O 1.903296 0.000000 8 C 5.435764 3.891352 0.000000 9 C 6.413346 5.015951 1.387202 0.000000 10 C 6.309451 5.185842 2.404151 1.391313 0.000000 11 C 5.196213 4.324175 2.785916 2.414000 1.389555 12 C 3.916366 2.942848 2.428909 2.796348 2.410295 13 C 5.726414 5.680208 5.291476 5.843043 6.123767 14 C 6.797146 6.922705 6.622423 7.135069 7.422289 15 C 7.083442 7.273820 7.377717 8.067695 8.478770 16 C 6.388058 6.506163 7.020724 7.915379 8.440935 17 C 5.240916 5.170371 5.787540 6.779399 7.331691 18 C 1.944532 3.028826 6.448715 7.241047 6.883717 19 O 1.718678 2.931183 6.460626 7.593718 7.693699 20 C 3.067830 3.834678 5.194813 5.731048 5.354559 21 N 1.897322 2.885545 5.092082 5.829117 5.554002 22 C 2.845315 3.733182 6.720806 7.891809 8.131083 23 H 4.200988 3.560959 2.904560 3.642518 3.938626 24 H 5.886889 4.228824 1.085359 2.151194 3.391628 25 H 7.439208 5.980061 2.143051 1.083251 2.152196 26 H 7.283900 6.236804 3.384604 2.145864 1.083721 27 H 5.497044 4.927603 3.868967 3.395805 2.149709 28 H 3.084073 2.535512 3.406849 3.877645 3.394599 29 H 5.795080 5.686842 4.889130 5.220974 5.340899 30 H 7.592042 7.768658 7.221360 7.557366 7.738241 31 H 8.050946 8.325429 8.426474 9.076405 9.477733 32 H 6.938267 7.105650 7.864113 8.832740 9.414750 33 H 4.920097 4.744461 5.784395 6.927357 7.559276 34 H 2.557697 4.007261 7.389999 8.130742 7.680717 35 H 2.558269 3.260254 6.827064 7.696199 7.445822 36 H 2.564346 3.204878 6.087894 6.711005 6.203187 37 H 3.042311 3.979135 6.511677 7.582208 7.761027 38 H 3.355481 3.675425 6.366550 7.624467 8.047748 39 H 3.679532 4.736265 7.812852 8.987052 9.213776 11 12 13 14 15 11 C 0.000000 12 C 1.389178 0.000000 13 C 5.898033 5.349872 0.000000 14 C 7.231246 6.723394 1.386953 0.000000 15 C 8.253708 7.578540 2.400522 1.389295 0.000000 16 C 8.160000 7.293969 2.783085 2.415856 1.393628 17 C 7.012954 6.058549 2.420985 2.790941 2.405535 18 C 5.620094 4.542259 7.472709 8.568359 8.942925 19 O 6.701789 5.376431 5.863583 6.703087 6.647035 20 C 4.325164 3.571326 3.744152 4.764854 5.515817 21 N 4.443545 3.406889 4.367783 5.437349 5.988523 22 C 7.277326 5.981087 5.191008 5.830999 5.555287 23 H 3.604069 2.855698 2.609025 3.993855 4.792223 24 H 3.871226 3.409584 5.440694 6.695779 7.303907 25 H 3.396172 3.879585 6.368038 7.576924 8.506085 26 H 2.145444 3.390048 6.821661 8.053094 9.190756 27 H 1.083053 2.140189 6.452659 7.732156 8.812904 28 H 2.153744 1.081333 5.531954 6.862678 7.651513 29 H 5.147031 4.807357 1.084436 2.148799 3.386496 30 H 7.598880 7.261800 2.145109 1.083240 2.149535 31 H 9.273098 8.635650 3.382712 2.145443 1.084196 32 H 9.121450 8.185836 3.866504 3.396037 2.151424 33 H 7.202588 6.111160 3.396150 3.873817 3.395238 34 H 6.362227 5.370302 7.876553 8.870574 9.221032 35 H 6.255338 5.139152 8.240987 9.346905 9.632130 36 H 4.901692 3.993923 7.611880 8.784338 9.310727 37 H 6.928325 5.729982 4.261519 4.847359 4.657207 38 H 7.343390 6.023659 5.141760 5.804970 5.436015 39 H 8.332393 7.043291 5.947004 6.397931 5.946985 16 17 18 19 20 16 C 0.000000 17 C 1.383401 0.000000 18 C 8.308471 7.179599 0.000000 19 O 5.738820 4.736365 3.176820 0.000000 20 C 5.433470 4.573580 4.260555 3.982786 0.000000 21 N 5.633596 4.618050 3.224570 2.952714 1.170802 22 C 4.550601 3.699607 4.518934 1.393183 4.205020 23 H 4.575235 3.441590 5.752904 4.915255 2.923296 24 H 6.839172 5.620400 7.040443 6.678822 5.864813 25 H 8.402854 7.336255 8.303617 8.546297 6.698203 26 H 9.269893 8.229106 7.748944 8.708455 6.121482 27 H 8.805034 7.713245 5.648170 7.096525 4.438176 28 H 7.321745 6.099627 3.537065 4.679647 3.024794 29 H 3.867218 3.401030 7.384008 6.233425 3.459855 30 H 3.397904 3.874148 9.276903 7.603641 5.250644 31 H 2.148436 3.385244 9.893114 7.522239 6.433158 32 H 1.083445 2.140509 8.853135 6.047991 6.303908 33 H 2.153305 1.083030 6.855525 4.216269 4.924069 34 H 8.647345 7.630687 1.094855 3.486819 4.478675 35 H 8.877841 7.710535 1.094744 3.450498 5.246789 36 H 8.779221 7.612741 1.095712 4.075695 4.277978 37 H 3.818888 3.047096 4.826676 2.080368 3.477090 38 H 4.265372 3.309808 5.097347 2.065549 4.760227 39 H 4.925130 4.326341 5.117560 2.046296 5.032708 21 22 23 24 25 21 N 0.000000 22 C 3.439256 0.000000 23 H 3.149438 4.809478 0.000000 24 H 5.700585 6.801131 3.297524 0.000000 25 H 6.846600 8.763580 4.414448 2.475801 0.000000 26 H 6.430324 9.148555 4.847053 4.285573 2.475655 27 H 4.642106 7.759141 4.354505 4.954273 4.291437 28 H 2.667155 5.441907 3.213038 4.299187 4.960887 29 H 4.255173 5.773770 2.335172 5.210527 5.755819 30 H 6.077173 6.785019 4.665717 7.365724 7.943983 31 H 6.944632 6.366268 5.855693 8.332586 9.472085 32 H 6.392056 4.741408 5.536396 7.598447 9.305046 33 H 4.706012 3.152034 3.782410 5.519534 7.508674 34 H 3.547816 4.774206 6.418231 8.012350 9.205868 35 H 4.154265 4.840325 6.430749 7.320245 8.725606 36 H 3.400128 5.354733 5.689756 6.799817 7.777830 37 H 2.968391 1.101055 4.226274 6.660769 8.443925 38 H 4.019605 1.100078 4.686427 6.280118 8.417104 39 H 4.314068 1.096503 5.846722 7.866433 9.853743 26 27 28 29 30 26 H 0.000000 27 H 2.474442 0.000000 28 H 4.288316 2.475158 0.000000 29 H 5.948170 5.630861 5.064025 0.000000 30 H 8.247535 8.008442 7.426064 2.476509 0.000000 31 H 10.147976 9.799999 8.695569 4.282406 2.474125 32 H 10.272140 9.783964 8.172506 4.950589 4.290734 33 H 8.527013 7.953067 6.107499 4.285897 4.957014 34 H 8.495351 6.260242 4.313558 7.800434 9.526966 35 H 8.335281 6.358009 4.229659 8.213914 10.117103 36 H 6.992317 4.812397 2.983301 7.370154 9.422762 37 H 8.731805 7.375343 5.234019 4.851751 5.758988 38 H 9.095140 7.959031 5.649420 5.801669 6.833247 39 H 10.223719 8.769846 6.452557 6.604517 7.327326 31 32 33 34 35 31 H 0.000000 32 H 2.473790 0.000000 33 H 4.290010 2.483656 0.000000 34 H 10.109298 9.161379 7.363758 0.000000 35 H 10.589526 9.342730 7.249385 1.761874 0.000000 36 H 10.289819 9.420188 7.375628 1.762866 1.762869 37 H 5.478973 4.169123 2.811564 5.028135 5.356367 38 H 6.275296 4.381921 2.505626 5.528576 5.293427 39 H 6.623280 4.911648 3.775442 5.195228 5.363751 36 37 38 39 36 H 0.000000 37 H 5.534193 0.000000 38 H 5.873344 1.773775 0.000000 39 H 6.052441 1.774425 1.774058 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2861355 0.2153453 0.1510237 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2050.8222246884 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2050.7905298060 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46812755 A.U. after 6 cycles Convg = 0.5121D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14426313D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030521 -0.000010351 -0.000017939 2 16 0.000144140 0.000004118 -0.000052735 3 7 0.000051848 -0.000016765 -0.000077984 4 6 0.000039570 0.000032762 -0.000027462 5 6 0.000037306 0.000049343 -0.000033546 6 13 -0.000133099 -0.000071991 0.000021933 7 8 0.000033493 -0.000006094 0.000026584 8 6 0.000010947 -0.000010908 -0.000016020 9 6 -0.000016000 -0.000017712 -0.000011025 10 6 -0.000023327 -0.000027347 -0.000004695 11 6 -0.000002317 -0.000027416 -0.000008406 12 6 0.000027461 -0.000018748 -0.000015455 13 6 0.000042104 0.000197125 0.000074680 14 6 0.000044076 0.000251051 0.000096817 15 6 0.000044826 0.000157746 -0.000000421 16 6 0.000036722 0.000004545 -0.000122090 17 6 0.000033789 -0.000044476 -0.000141266 18 6 -0.000111527 0.000106766 -0.000033887 19 8 -0.000204840 -0.000189597 0.000047685 20 6 0.000096723 -0.000101503 0.000062009 21 7 0.000060299 -0.000082400 0.000038311 22 6 -0.000180868 -0.000206321 0.000163702 23 1 0.000002361 0.000006963 0.000001456 24 1 0.000001264 -0.000000416 -0.000001345 25 1 -0.000002662 -0.000001535 -0.000000756 26 1 -0.000004140 -0.000002635 -0.000000059 27 1 -0.000000515 -0.000002816 0.000000035 28 1 0.000003235 -0.000001401 -0.000001257 29 1 0.000004234 0.000022566 0.000013125 30 1 0.000005066 0.000033089 0.000013711 31 1 0.000003939 0.000017061 0.000001497 32 1 0.000003663 -0.000006330 -0.000016449 33 1 0.000002684 -0.000013128 -0.000020962 34 1 -0.000013302 0.000009494 -0.000003134 35 1 -0.000014030 0.000011092 -0.000004207 36 1 -0.000004092 0.000014576 -0.000003352 37 1 -0.000005643 -0.000030070 0.000015138 38 1 -0.000021562 -0.000007901 0.000010119 39 1 -0.000022348 -0.000020438 0.000027651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251051 RMS 0.000065983 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001533 Magnitude of corrector gradient = 0.0007176213 Magnitude of analytic gradient = 0.0007137184 Magnitude of difference = 0.0000210601 Angle between gradients (degrees)= 1.6569 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000366190 Current lowest Hessian eigenvalue = 0.0000017439 Pt111 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.891172 -1.399337 -0.629554 2 16 0 1.225467 -0.024495 -1.576035 3 7 0 -0.446527 -0.017906 -1.299741 4 6 0 -0.963519 -0.748299 -0.383982 5 6 0 -2.393247 -0.737356 -0.105965 6 13 0 1.181145 2.479179 0.441162 7 8 0 1.756657 1.221005 -0.865878 8 6 0 1.825292 -2.652498 -1.231829 9 6 0 2.326552 -3.752542 -0.551409 10 6 0 2.893842 -3.587534 0.708237 11 6 0 2.962091 -2.327836 1.290790 12 6 0 2.459636 -1.218207 0.622899 13 6 0 -2.871784 -1.536170 0.934327 14 6 0 -4.228244 -1.561852 1.222427 15 6 0 -5.105176 -0.785237 0.475441 16 6 0 -4.630705 0.022620 -0.556271 17 6 0 -3.279062 0.048758 -0.849840 18 6 0 2.834908 3.286534 1.069220 19 8 0 -0.041987 3.456756 -0.267454 20 6 0 -0.104702 0.509306 2.410367 21 7 0 0.388816 1.274480 1.674343 22 6 0 -1.385001 3.212069 -0.545685 23 1 0 -0.361791 -1.422665 0.231402 24 1 0 1.387823 -2.768721 -2.218296 25 1 0 2.281522 -4.734314 -1.006963 26 1 0 3.290246 -4.447316 1.235577 27 1 0 3.405725 -2.202838 2.270877 28 1 0 2.503313 -0.235036 1.070949 29 1 0 -2.175328 -2.118403 1.527582 30 1 0 -4.599202 -2.178865 2.031796 31 1 0 -6.165780 -0.803171 0.699669 32 1 0 -5.319624 0.631724 -1.129185 33 1 0 -2.890761 0.671298 -1.646471 34 1 0 2.651315 3.999580 1.879508 35 1 0 3.345872 3.831607 0.269048 36 1 0 3.537754 2.537415 1.450552 37 1 0 -1.849979 2.532603 0.185385 38 1 0 -1.511840 2.760737 -1.540870 39 1 0 -1.948076 4.152856 -0.531406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.796993 0.000000 3 N 2.796844 1.694681 0.000000 4 C 2.938268 2.595485 1.280378 0.000000 5 C 4.366763 3.970437 2.394250 1.456549 0.000000 6 Al 4.085763 3.215499 3.451883 3.961952 4.839600 7 O 2.634414 1.528972 2.564596 3.392601 4.651274 8 C 1.391937 2.717475 3.479489 3.481707 4.767747 9 C 2.394417 4.020023 4.711419 4.458484 5.618388 10 C 2.753767 4.549354 5.285100 4.912579 6.061333 11 C 2.386776 4.066931 4.864700 4.550848 5.758490 12 C 1.387298 2.789880 3.685519 3.598974 4.930815 13 C 5.014998 5.037315 3.630159 2.449521 1.396176 14 C 6.395584 6.319637 4.800675 3.728383 2.410732 15 C 7.109643 6.698083 5.044113 4.230046 2.773965 16 C 6.675493 5.944483 4.249910 3.751300 2.405526 17 C 5.373717 4.563278 2.868817 2.492802 1.398569 18 C 5.072855 4.533276 5.224855 5.728850 6.701220 19 O 5.239262 3.929113 3.647266 4.306424 4.810933 20 C 4.107012 4.236236 3.762937 3.182377 3.622641 21 N 3.835924 3.598927 3.348616 3.187028 3.867409 22 C 5.657333 4.283866 3.447038 3.986014 4.099740 23 H 2.411977 2.782282 2.079646 1.093409 2.170318 24 H 2.157006 2.823054 3.431554 3.602169 4.783815 25 H 3.378888 4.860195 5.456416 5.177520 6.216184 26 H 3.837486 5.632923 6.325423 5.865170 6.918499 27 H 3.369270 4.929243 5.688856 5.315473 6.436233 28 H 2.149889 2.946820 3.790629 3.794626 5.061003 29 H 4.659046 5.057894 3.923595 2.645703 2.150176 30 H 7.058003 7.182237 5.745746 4.593549 3.393259 31 H 8.187596 7.772753 6.109349 5.314210 3.858158 32 H 7.508024 6.593065 4.919165 4.629842 3.388958 33 H 5.309288 4.175215 2.563105 2.706177 2.145923 34 H 6.001793 5.492450 5.987023 6.382223 7.199186 35 H 5.503310 4.771789 5.626912 6.322408 7.345308 36 H 4.747219 4.590238 5.474328 5.867102 6.951521 37 H 5.488214 4.370322 3.268084 3.445911 3.327560 38 H 5.451349 3.905330 2.985615 3.735288 3.882330 39 H 6.751023 5.349101 4.498916 5.001240 4.928829 6 7 8 9 10 6 Al 0.000000 7 O 1.903305 0.000000 8 C 5.435801 3.891357 0.000000 9 C 6.413384 5.015959 1.387202 0.000000 10 C 6.309490 5.185853 2.404152 1.391314 0.000000 11 C 5.196251 4.324184 2.785916 2.414000 1.389556 12 C 3.916405 2.942855 2.428909 2.796348 2.410296 13 C 5.726471 5.680248 5.291592 5.843152 6.123860 14 C 6.797190 6.922741 6.622550 7.135192 7.422390 15 C 7.083461 7.273850 7.377860 8.067832 8.478877 16 C 6.388048 6.506179 7.020864 7.915510 8.441030 17 C 5.240905 5.170385 5.787671 6.779518 7.331778 18 C 1.944533 3.028802 6.448740 7.241095 6.883791 19 O 1.718676 2.931179 6.460630 7.593720 7.693704 20 C 3.067828 3.834704 5.194947 5.731183 5.354681 21 N 1.897319 2.885580 5.092196 5.829215 5.554070 22 C 2.845365 3.733212 6.720857 7.891861 8.131139 23 H 4.201076 3.561016 2.904628 3.642569 3.938677 24 H 5.886925 4.228828 1.085359 2.151193 3.391629 25 H 7.439246 5.980068 2.143051 1.083251 2.152197 26 H 7.283937 6.236816 3.384605 2.145865 1.083720 27 H 5.497080 4.927612 3.868968 3.395805 2.149709 28 H 3.084108 2.535518 3.406849 3.877646 3.394601 29 H 5.795169 5.686897 4.889229 5.221067 5.340988 30 H 7.592095 7.768692 7.221475 7.557479 7.738338 31 H 8.050960 8.325457 8.426620 9.076547 9.477843 32 H 6.938233 7.105655 7.864253 8.832872 9.414843 33 H 4.920068 4.744470 5.784523 6.927473 7.559360 34 H 2.557706 4.007249 7.390053 8.130820 7.680820 35 H 2.558266 3.260200 6.827036 7.696199 7.445863 36 H 2.564345 3.204854 6.087930 6.711067 6.203278 37 H 3.042366 3.979103 6.511634 7.582172 7.761011 38 H 3.355577 3.675521 6.366716 7.624637 8.047923 39 H 3.679553 4.736313 7.812921 8.987111 9.213822 11 12 13 14 15 11 C 0.000000 12 C 1.389178 0.000000 13 C 5.898127 5.349966 0.000000 14 C 7.231343 6.723486 1.386954 0.000000 15 C 8.253799 7.578627 2.400524 1.389291 0.000000 16 C 8.160075 7.294041 2.783075 2.415842 1.393623 17 C 7.013023 6.058615 2.420976 2.790932 2.405537 18 C 5.620179 4.542325 7.472817 8.568455 8.942975 19 O 6.701799 5.376442 5.863560 6.703052 6.646975 20 C 4.325280 3.571439 3.744250 4.764923 5.515842 21 N 4.443595 3.406952 4.367939 5.437485 5.988634 22 C 7.277389 5.981151 5.191024 5.831000 5.555254 23 H 3.604141 2.855788 2.609033 3.993865 4.792241 24 H 3.871226 3.409585 5.440815 6.695917 7.304072 25 H 3.396172 3.879586 6.368147 7.577054 8.506235 26 H 2.145444 3.390049 6.821740 8.053183 9.190851 27 H 1.083054 2.140190 6.452746 7.732243 8.812980 28 H 2.153745 1.081333 5.532024 6.862743 7.651565 29 H 5.147136 4.807463 1.084435 2.148798 3.386494 30 H 7.598977 7.261891 2.145104 1.083233 2.149523 31 H 9.273191 8.635737 3.382715 2.145442 1.084196 32 H 9.121517 8.185898 3.866492 3.396021 2.151416 33 H 7.202651 6.111221 3.396144 3.873808 3.395238 34 H 6.362340 5.370392 7.876708 8.870717 9.221119 35 H 6.255396 5.139187 8.241048 9.346954 9.632136 36 H 4.901793 3.994001 7.612014 8.784461 9.310805 37 H 6.928334 5.729989 4.261444 4.847283 4.657091 38 H 7.343564 6.023829 5.141931 5.805121 5.436130 39 H 8.332437 7.043341 5.946984 6.397889 5.946914 16 17 18 19 20 16 C 0.000000 17 C 1.383403 0.000000 18 C 8.308473 7.179597 0.000000 19 O 5.738731 4.736272 3.176822 0.000000 20 C 5.433462 4.573578 4.260631 3.982728 0.000000 21 N 5.633682 4.618140 3.224577 2.952709 1.170805 22 C 4.550526 3.699528 4.518971 1.393188 4.205038 23 H 4.575249 3.441605 5.753032 4.915270 2.923439 24 H 6.839341 5.620559 7.040450 6.678825 5.864948 25 H 8.403001 7.336387 8.303660 8.546297 6.698340 26 H 9.269979 8.229183 7.749029 8.708458 6.121593 27 H 8.805091 7.713296 5.648275 7.096537 4.438274 28 H 7.321778 6.099658 3.537147 4.679658 3.024868 29 H 3.867209 3.401023 7.384165 6.233434 3.460008 30 H 3.397885 3.874133 9.277021 7.603616 5.250725 31 H 2.148435 3.385248 9.893161 7.522177 6.433176 32 H 1.083442 2.140508 8.853100 6.047878 6.303874 33 H 2.153305 1.083030 6.855488 4.216157 4.924054 34 H 8.647373 7.630709 1.094855 3.486830 4.478779 35 H 8.877798 7.710487 1.094744 3.450498 5.246846 36 H 8.779251 7.612766 1.095712 4.075693 4.278079 37 H 3.818704 3.046876 4.826774 2.080374 3.477107 38 H 4.265447 3.309898 5.097376 2.065550 4.760384 39 H 4.925035 4.326262 5.117562 2.046314 5.032645 21 22 23 24 25 21 N 0.000000 22 C 3.439360 0.000000 23 H 3.149616 4.809530 0.000000 24 H 5.700713 6.801178 3.297580 0.000000 25 H 6.846703 8.763628 4.414484 2.475799 0.000000 26 H 6.430378 9.148607 4.847087 4.285573 2.475657 27 H 4.642126 7.759207 4.354573 4.954274 4.291438 28 H 2.667175 5.441969 3.213117 4.299188 4.960888 29 H 4.255353 5.773819 2.335177 5.210620 5.755903 30 H 6.077309 6.785032 4.665717 7.365846 7.944101 31 H 6.944736 6.366232 5.855710 8.332756 9.472243 32 H 6.392119 4.741298 5.536409 7.598621 9.305199 33 H 4.706087 3.151914 3.782430 5.519691 7.508803 34 H 3.547840 4.774263 6.418396 8.012386 9.205942 35 H 4.154267 4.840328 6.430829 7.320189 8.725598 36 H 3.400132 5.354777 5.689905 6.799833 7.777888 37 H 2.968513 1.101064 4.226224 6.660712 8.443878 38 H 4.019831 1.100082 4.686621 6.280275 8.417271 39 H 4.314097 1.096512 5.846761 7.866515 9.853804 26 27 28 29 30 26 H 0.000000 27 H 2.474442 0.000000 28 H 4.288318 2.475160 0.000000 29 H 5.948243 5.630965 5.064115 0.000000 30 H 8.247619 8.008532 7.426131 2.476501 0.000000 31 H 10.148075 9.800075 8.695620 4.282404 2.474119 32 H 10.272225 9.784011 8.172527 4.950577 4.290713 33 H 8.527089 7.953113 6.107524 4.285895 4.957000 34 H 8.495466 6.260375 4.313658 7.800645 9.527140 35 H 8.335337 6.358100 4.229721 8.214023 10.117176 36 H 6.992421 4.812522 2.983396 7.370338 9.422908 37 H 8.731786 7.375371 5.234043 4.851721 5.758940 38 H 9.095313 7.959204 5.649576 5.801864 6.833405 39 H 10.223757 8.769881 6.452596 6.604526 7.327289 31 32 33 34 35 31 H 0.000000 32 H 2.473784 0.000000 33 H 4.290010 2.483652 0.000000 34 H 10.109383 9.161363 7.363736 0.000000 35 H 10.589529 9.342651 7.249300 1.761875 0.000000 36 H 10.289894 9.420183 7.375619 1.762868 1.762868 37 H 5.478870 4.168916 2.811295 5.028293 5.356424 38 H 6.275398 4.381940 2.505660 5.528615 5.293385 39 H 6.623200 4.911522 3.775351 5.195228 5.363749 36 37 38 39 36 H 0.000000 37 H 5.534288 0.000000 38 H 5.873404 1.773792 0.000000 39 H 6.052448 1.774439 1.774067 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2861348 0.2153406 0.1510211 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2050.8114464172 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2050.7797519466 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46812751 A.U. after 5 cycles Convg = 0.3306D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14418954D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028753 -0.000010058 -0.000017243 2 16 0.000142092 0.000004429 -0.000050686 3 7 0.000051025 -0.000016342 -0.000077571 4 6 0.000039306 0.000033629 -0.000027548 5 6 0.000039173 0.000052286 -0.000038162 6 13 -0.000133339 -0.000071892 0.000021015 7 8 0.000032567 -0.000007878 0.000026871 8 6 0.000009197 -0.000009902 -0.000015867 9 6 -0.000015478 -0.000017723 -0.000010173 10 6 -0.000023023 -0.000026761 -0.000006089 11 6 -0.000002502 -0.000027016 -0.000007909 12 6 0.000025136 -0.000018566 -0.000014789 13 6 0.000042037 0.000195168 0.000077425 14 6 0.000047458 0.000250443 0.000096967 15 6 0.000043928 0.000157742 -0.000000406 16 6 0.000039835 0.000006575 -0.000124615 17 6 0.000034876 -0.000045910 -0.000141871 18 6 -0.000111744 0.000107235 -0.000033841 19 8 -0.000209641 -0.000187839 0.000045814 20 6 0.000100214 -0.000098069 0.000058333 21 7 0.000056491 -0.000087138 0.000039874 22 6 -0.000179176 -0.000206911 0.000167543 23 1 0.000003213 0.000006234 0.000002261 24 1 0.000001046 -0.000000320 -0.000001403 25 1 -0.000002626 -0.000001482 -0.000000726 26 1 -0.000003867 -0.000002722 -0.000000173 27 1 -0.000000800 -0.000002816 -0.000000511 28 1 0.000003447 -0.000001460 -0.000001456 29 1 0.000004163 0.000022303 0.000013475 30 1 0.000004034 0.000030514 0.000017041 31 1 0.000004234 0.000017046 0.000001479 32 1 0.000002820 -0.000005092 -0.000017831 33 1 0.000002473 -0.000013413 -0.000020517 34 1 -0.000013185 0.000009176 -0.000003347 35 1 -0.000014287 0.000011067 -0.000004067 36 1 -0.000004304 0.000014601 -0.000003193 37 1 -0.000003113 -0.000026293 0.000010969 38 1 -0.000021843 -0.000008104 0.000013024 39 1 -0.000018590 -0.000024742 0.000027901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250443 RMS 0.000066128 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000352 Magnitude of corrector gradient = 0.0007154897 Magnitude of analytic gradient = 0.0007152865 Magnitude of difference = 0.0000103694 Angle between gradients (degrees)= 0.8303 Pt111 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17237 NET REACTION COORDINATE UP TO THIS POINT = 12.06257 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.892216 -1.399690 -0.630183 2 16 0 1.227391 -0.024426 -1.576740 3 7 0 -0.444964 -0.018431 -1.302133 4 6 0 -0.962094 -0.747055 -0.384983 5 6 0 -2.391873 -0.735471 -0.107300 6 13 0 1.179032 2.478022 0.441495 7 8 0 1.757544 1.220810 -0.865205 8 6 0 1.825626 -2.652851 -1.232393 9 6 0 2.325965 -3.753176 -0.551760 10 6 0 2.892974 -3.588486 0.708064 11 6 0 2.961972 -2.328798 1.290522 12 6 0 2.460544 -1.218857 0.622359 13 6 0 -2.870225 -1.529115 0.937076 14 6 0 -4.226578 -1.552837 1.225888 15 6 0 -5.103564 -0.779623 0.475420 16 6 0 -4.629321 0.022772 -0.560695 17 6 0 -3.277793 0.047061 -0.854872 18 6 0 2.830904 3.290349 1.068067 19 8 0 -0.047688 3.451711 -0.266238 20 6 0 -0.101044 0.505869 2.412324 21 7 0 0.390482 1.271703 1.675643 22 6 0 -1.391294 3.204650 -0.539660 23 1 0 -0.360408 -1.419848 0.232162 24 1 0 1.388262 -2.768878 -2.218929 25 1 0 2.280362 -4.734953 -1.007248 26 1 0 3.288559 -4.448521 1.235608 27 1 0 3.405368 -2.204025 2.270745 28 1 0 2.504817 -0.235680 1.070315 29 1 0 -2.173708 -2.108558 1.532999 30 1 0 -4.597399 -2.165535 2.038627 31 1 0 -6.164061 -0.795968 0.700291 32 1 0 -5.318279 0.629192 -1.136428 33 1 0 -2.889650 0.665386 -1.654876 34 1 0 2.645753 4.003316 1.878074 35 1 0 3.339858 3.836424 0.267292 36 1 0 3.536064 2.543392 1.449373 37 1 0 -1.851418 2.520980 0.190610 38 1 0 -1.520936 2.756946 -1.536104 39 1 0 -1.956842 4.143888 -0.519281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797030 0.000000 3 N 2.796748 1.694761 0.000000 4 C 2.938220 2.595443 1.280422 0.000000 5 C 4.366694 3.970380 2.394207 1.456541 0.000000 6 Al 4.085801 3.215253 3.451069 3.958359 4.835192 7 O 2.634463 1.529038 2.564696 3.391097 4.649637 8 C 1.391942 2.717551 3.478593 3.481601 4.767545 9 C 2.394407 4.020078 4.710565 4.458240 5.618014 10 C 2.753770 4.549398 5.284696 4.912233 6.060868 11 C 2.386782 4.066952 4.864861 4.550552 5.758147 12 C 1.387284 2.789869 3.686009 3.598858 4.930722 13 C 5.015365 5.037243 3.630167 2.449575 1.396213 14 C 6.395943 6.319537 4.800614 3.728411 2.410730 15 C 7.109696 6.697961 5.043973 4.230027 2.773946 16 C 6.675228 5.944379 4.249737 3.751275 2.405550 17 C 5.373319 4.563210 2.868667 2.492765 1.398597 18 C 5.075594 4.533651 5.224671 5.727025 6.698218 19 O 5.237535 3.927693 3.643185 4.298822 4.801350 20 C 4.106225 4.237757 3.767009 3.183732 3.624545 21 N 3.835150 3.599773 3.351054 3.186067 3.866412 22 C 5.655933 4.284854 3.444584 3.977953 4.088111 23 H 2.412128 2.782164 2.079706 1.093409 2.170358 24 H 2.157026 2.823173 3.430188 3.602124 4.783633 25 H 3.378878 4.860261 5.455267 5.177264 6.215750 26 H 3.837489 5.632969 6.324952 5.864743 6.917908 27 H 3.369268 4.929237 5.689229 5.315108 6.435818 28 H 2.149859 2.946752 3.791690 3.794584 5.061042 29 H 4.659784 5.057822 3.923666 2.645818 2.150243 30 H 7.058623 7.182159 5.745733 4.593627 3.393291 31 H 8.187688 7.772626 6.109201 5.314196 3.858143 32 H 7.507588 6.592942 4.918950 4.629803 3.388991 33 H 5.308557 4.175161 2.562913 2.706121 2.145967 34 H 6.004302 5.492740 5.986709 6.379969 7.195519 35 H 5.506180 4.771701 5.625645 6.319852 7.341341 36 H 4.751282 4.591407 5.475610 5.867310 6.950872 37 H 5.482714 4.368258 3.264200 3.435441 3.314411 38 H 5.454166 3.910369 2.985830 3.730337 3.872595 39 H 6.749727 5.350926 4.497059 4.992884 4.916008 6 7 8 9 10 6 Al 0.000000 7 O 1.903345 0.000000 8 C 5.435608 3.891621 0.000000 9 C 6.413255 5.016163 1.387197 0.000000 10 C 6.309609 5.185914 2.404166 1.391323 0.000000 11 C 5.196657 4.324064 2.785927 2.413993 1.389543 12 C 3.916873 2.942623 2.428901 2.796326 2.410287 13 C 5.718324 5.676843 5.293429 5.844952 6.124371 14 C 6.788499 6.919213 6.624375 7.137039 7.422939 15 C 7.077034 7.271438 7.378298 8.068148 8.478706 16 C 6.385107 6.505387 7.019721 7.914156 8.440134 17 C 5.239601 5.170339 5.785926 6.777594 7.330644 18 C 1.944517 3.028636 6.451692 7.245002 6.888529 19 O 1.718662 2.931645 6.458207 7.591189 7.691627 20 C 3.067923 3.835060 5.193605 5.728493 5.350924 21 N 1.897403 2.885716 5.091015 5.827248 5.551586 22 C 2.845563 3.735878 6.718539 7.888568 8.127636 23 H 4.196080 3.558513 2.905850 3.643563 3.938778 24 H 5.886560 4.229249 1.085359 2.151182 3.391638 25 H 7.439004 5.980353 2.143041 1.083252 2.152202 26 H 7.284073 6.236885 3.384617 2.145874 1.083721 27 H 5.497662 4.927372 3.868979 3.395808 2.149709 28 H 3.085012 2.534959 3.406828 3.877615 3.394584 29 H 5.785236 5.682501 4.892680 5.224753 5.342469 30 H 7.581596 7.764333 7.224424 7.560666 7.739566 31 H 8.044067 8.322860 8.427241 9.077073 9.477769 32 H 6.937079 7.105691 7.862340 8.830710 9.413588 33 H 4.922864 4.746418 5.781264 6.924102 7.557622 34 H 2.557645 4.007098 7.392710 8.134465 7.685408 35 H 2.558275 3.260016 6.830274 7.700705 7.451394 36 H 2.564311 3.204626 6.092487 6.716818 6.209913 37 H 3.041121 3.978667 6.504930 7.574079 7.752586 38 H 3.358352 3.682153 6.368487 7.625567 8.048814 39 H 3.678575 4.739274 7.810971 8.983714 9.209599 11 12 13 14 15 11 C 0.000000 12 C 1.389188 0.000000 13 C 5.897367 5.349056 0.000000 14 C 7.230597 6.722602 1.386964 0.000000 15 C 8.253315 7.578274 2.400556 1.389305 0.000000 16 C 8.159940 7.294343 2.783180 2.415912 1.393657 17 C 7.012994 6.059147 2.421058 2.790955 2.405519 18 C 5.625077 4.546291 7.466409 8.560923 8.937096 19 O 6.700436 5.375410 5.850069 6.688427 6.634465 20 C 4.321556 3.569368 3.739770 4.760875 5.516275 21 N 4.441226 3.405503 4.361453 5.431165 5.986069 22 C 7.274582 5.979494 5.174603 5.812889 5.539473 23 H 3.603405 2.854894 2.609218 3.994051 4.792347 24 H 3.871238 3.409585 5.443537 6.698652 7.304824 25 H 3.396162 3.879564 6.370741 7.579777 8.506780 26 H 2.145437 3.390046 6.822219 8.053717 9.190562 27 H 1.083053 2.140193 6.451142 7.730612 8.812153 28 H 2.153747 1.081324 5.530082 6.860815 7.650963 29 H 5.146116 4.805946 1.084442 2.148818 3.386532 30 H 7.598053 7.260618 2.145128 1.083259 2.149551 31 H 9.272671 8.635318 3.382740 2.145448 1.084200 32 H 9.121532 8.186495 3.866611 3.396116 2.151492 33 H 7.202915 6.112343 3.396237 3.873847 3.395236 34 H 6.367172 5.374217 7.868880 8.861439 9.213894 35 H 6.260972 5.143456 8.234242 9.338843 9.625101 36 H 4.908467 3.999402 7.608436 8.779957 9.307749 37 H 6.920902 5.724142 4.242458 4.827957 4.642365 38 H 7.345140 6.026455 5.129086 5.789934 5.421141 39 H 8.328613 7.041000 5.927749 6.375735 5.927246 16 17 18 19 20 16 C 0.000000 17 C 1.383386 0.000000 18 C 8.305713 7.178634 0.000000 19 O 5.730243 4.729874 3.176900 0.000000 20 C 5.438521 4.580044 4.261065 3.981899 0.000000 21 N 5.635553 4.621633 3.224863 2.952174 1.170811 22 C 4.539780 3.691693 4.518748 1.393225 4.202662 23 H 4.575302 3.441598 5.750580 4.906963 2.920404 24 H 6.837715 5.618028 7.042712 6.676128 5.864342 25 H 8.401135 7.333755 8.307557 8.543441 6.695579 26 H 9.268872 8.227839 7.754201 8.706305 6.117193 27 H 8.805220 7.713722 5.653724 7.095578 4.433790 28 H 7.322767 6.101218 3.541076 4.679584 3.023474 29 H 3.867319 3.401121 7.376347 6.218827 3.450272 30 H 3.397967 3.874180 9.267596 7.587207 5.243401 31 H 2.148453 3.385229 9.886488 7.509126 6.433196 32 H 1.083456 2.140498 8.851595 6.041768 6.310973 33 H 2.153285 1.083045 6.857812 4.215290 4.933952 34 H 8.644016 7.629504 1.094858 3.486683 4.479112 35 H 8.873404 7.707906 1.094748 3.450815 5.247244 36 H 8.778804 7.613794 1.095715 4.075739 4.278707 37 H 3.810806 3.041028 4.825557 2.080483 3.472822 38 H 4.253138 3.300621 5.099484 2.065362 4.761673 39 H 4.911970 4.317583 5.115732 2.046463 5.027273 21 22 23 24 25 21 N 0.000000 22 C 3.437816 0.000000 23 H 3.145142 4.800460 0.000000 24 H 5.699961 6.799185 3.299330 0.000000 25 H 6.844667 8.759965 4.415849 2.475776 0.000000 26 H 6.427553 9.144595 4.847136 4.285575 2.475662 27 H 4.639436 7.756294 4.353370 4.954286 4.291442 28 H 2.666278 5.441284 3.211584 4.299177 4.960857 29 H 4.245183 5.756584 2.335499 5.215421 5.761037 30 H 6.068387 6.765024 4.665989 7.370139 7.948765 31 H 6.941802 6.349939 5.855831 8.333775 9.473098 32 H 6.396133 4.733954 5.536432 7.595813 9.302155 33 H 4.713729 3.152243 3.782350 5.514785 7.504139 34 H 3.548088 4.772949 6.415351 8.014320 9.209556 35 H 4.154523 4.840879 6.428188 7.322571 8.730148 36 H 3.400452 5.354659 5.689584 6.803654 7.783706 37 H 2.965153 1.101096 4.213664 6.654623 8.435344 38 H 4.021789 1.100067 4.681794 6.282071 8.417726 39 H 4.310113 1.096553 5.836817 7.865422 9.850169 26 27 28 29 30 26 H 0.000000 27 H 2.474453 0.000000 28 H 4.288310 2.475157 0.000000 29 H 5.949809 5.628452 5.060667 0.000000 30 H 8.248951 8.006225 7.423170 2.476527 0.000000 31 H 10.147893 9.799129 8.694843 4.282431 2.474123 32 H 10.270705 9.784578 8.174261 4.950702 4.290820 33 H 8.525092 7.954324 6.110553 4.286010 4.957064 34 H 8.500559 6.265962 4.317571 7.791102 9.515447 35 H 8.341498 6.364365 4.233695 8.206353 10.107481 36 H 6.999557 4.819719 2.988376 7.365401 9.416710 37 H 8.722690 7.367933 5.229708 4.830994 5.737508 38 H 9.095735 7.960641 5.652957 5.789528 6.817194 39 H 10.218775 8.765474 6.450879 6.584221 7.302345 31 32 33 34 35 31 H 0.000000 32 H 2.473857 0.000000 33 H 4.290005 2.483613 0.000000 34 H 10.101144 9.159570 7.366423 0.000000 35 H 10.581636 9.339169 7.249619 1.761889 0.000000 36 H 10.286150 9.420717 7.379232 1.762900 1.762880 37 H 5.464505 4.166415 2.815488 5.026867 5.355895 38 H 6.259654 4.371142 2.502421 5.529136 5.295737 39 H 6.602290 4.902368 3.776200 5.191430 5.363605 36 37 38 39 36 H 0.000000 37 H 5.532626 0.000000 38 H 5.876388 1.773821 0.000000 39 H 6.050554 1.774511 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2863980 0.2153319 0.1511431 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2051.1114153572 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2051.0796939850 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46816325 A.U. after 9 cycles Convg = 0.6399D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14384826D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028280 -0.000010270 -0.000017405 2 16 0.000136294 0.000006953 -0.000045020 3 7 0.000048377 -0.000020049 -0.000070615 4 6 0.000038139 0.000033799 -0.000025439 5 6 0.000027599 0.000044829 -0.000029097 6 13 -0.000131337 -0.000066864 0.000024418 7 8 0.000028538 -0.000007304 0.000029601 8 6 0.000006094 -0.000010262 -0.000015043 9 6 -0.000018133 -0.000017644 -0.000010923 10 6 -0.000021772 -0.000026948 -0.000007964 11 6 0.000001782 -0.000027093 -0.000010582 12 6 0.000028795 -0.000019340 -0.000016482 13 6 0.000047991 0.000203497 0.000064605 14 6 0.000036582 0.000253182 0.000093197 15 6 0.000052862 0.000160804 -0.000010551 16 6 0.000028994 -0.000010139 -0.000110618 17 6 0.000040514 -0.000056120 -0.000138879 18 6 -0.000108522 0.000102338 -0.000031582 19 8 -0.000223349 -0.000189873 0.000043127 20 6 0.000102836 -0.000084174 0.000046442 21 7 0.000050128 -0.000091354 0.000050760 22 6 -0.000168477 -0.000203054 0.000163733 23 1 0.000001675 0.000008756 -0.000000640 24 1 0.000000535 -0.000000230 -0.000000906 25 1 -0.000003035 -0.000001284 -0.000000681 26 1 -0.000003821 -0.000002476 -0.000000551 27 1 -0.000000324 -0.000002677 -0.000001003 28 1 0.000004151 -0.000001695 -0.000001981 29 1 0.000002789 0.000030819 0.000007038 30 1 0.000008606 0.000042165 0.000001710 31 1 0.000005140 0.000018052 -0.000000447 32 1 0.000005728 -0.000012694 -0.000009909 33 1 -0.000001024 -0.000025367 -0.000005797 34 1 -0.000012357 0.000007301 -0.000004133 35 1 -0.000015427 0.000008878 -0.000002096 36 1 -0.000007700 0.000017890 -0.000004328 37 1 0.000010615 -0.000008090 -0.000003706 38 1 -0.000024149 -0.000004976 0.000024628 39 1 -0.000003618 -0.000039289 0.000027120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253182 RMS 0.000065565 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000007941 Current lowest Hessian eigenvalue = 0.0000189516 Pt112 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.892200 -1.399692 -0.630180 2 16 0 1.227373 -0.024417 -1.576719 3 7 0 -0.444978 -0.018439 -1.302115 4 6 0 -0.962101 -0.747053 -0.384960 5 6 0 -2.391881 -0.735491 -0.107297 6 13 0 1.179037 2.478029 0.441514 7 8 0 1.757525 1.220806 -0.865169 8 6 0 1.825569 -2.652853 -1.232384 9 6 0 2.325926 -3.753180 -0.551771 10 6 0 2.892992 -3.588492 0.708028 11 6 0 2.962026 -2.328806 1.290483 12 6 0 2.460580 -1.218862 0.622338 13 6 0 -2.870222 -1.529059 0.937103 14 6 0 -4.226576 -1.552775 1.225897 15 6 0 -5.103567 -0.779621 0.475398 16 6 0 -4.629330 0.022697 -0.560738 17 6 0 -3.277802 0.046970 -0.854906 18 6 0 2.830895 3.290342 1.068092 19 8 0 -0.047644 3.451702 -0.266269 20 6 0 -0.101054 0.505885 2.412318 21 7 0 0.390473 1.271730 1.675658 22 6 0 -1.391228 3.204677 -0.539685 23 1 0 -0.360409 -1.419822 0.232195 24 1 0 1.388161 -2.768877 -2.218901 25 1 0 2.280293 -4.734958 -1.007254 26 1 0 3.288592 -4.448530 1.235555 27 1 0 3.405463 -2.204033 2.270686 28 1 0 2.504886 -0.235682 1.070284 29 1 0 -2.173682 -2.108408 1.533071 30 1 0 -4.597396 -2.165405 2.038653 31 1 0 -6.164063 -0.795951 0.700264 32 1 0 -5.318295 0.629072 -1.136486 33 1 0 -2.889647 0.665245 -1.654910 34 1 0 2.645745 4.003318 1.878088 35 1 0 3.339856 3.836397 0.267314 36 1 0 3.536041 2.543392 1.449413 37 1 0 -1.851398 2.521247 0.190715 38 1 0 -1.520923 2.756760 -1.536003 39 1 0 -1.956665 4.143942 -0.519528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797029 0.000000 3 N 2.796741 1.694757 0.000000 4 C 2.938214 2.595436 1.280417 0.000000 5 C 4.366682 3.970368 2.394198 1.456537 0.000000 6 Al 4.085811 3.215251 3.451090 3.958370 4.835221 7 O 2.634457 1.529034 2.564697 3.391081 4.649627 8 C 1.391942 2.717550 3.478561 3.481566 4.767492 9 C 2.394404 4.020076 4.710543 4.458222 5.617981 10 C 2.753766 4.549394 5.284695 4.912244 6.060879 11 C 2.386781 4.066948 4.864877 4.550584 5.758190 12 C 1.387283 2.789865 3.686028 3.598888 4.930759 13 C 5.015353 5.037214 3.630135 2.449553 1.396184 14 C 6.395926 6.319501 4.800574 3.728384 2.410698 15 C 7.109679 6.697933 5.043947 4.230014 2.773936 16 C 6.675205 5.944359 4.249721 3.751264 2.405542 17 C 5.373291 4.563191 2.868653 2.492748 1.398578 18 C 5.075598 4.533645 5.224678 5.727019 6.698228 19 O 5.237504 3.927640 3.643176 4.298822 4.801386 20 C 4.106224 4.237729 3.766990 3.183712 3.624550 21 N 3.835175 3.599772 3.351067 3.186078 3.866441 22 C 5.655908 4.284805 3.444585 3.977972 4.088177 23 H 2.412124 2.782153 2.079696 1.093403 2.170355 24 H 2.157025 2.823173 3.430131 3.602060 4.783538 25 H 3.378875 4.860260 5.455236 5.177234 6.215695 26 H 3.837485 5.632963 6.324952 5.864758 6.917924 27 H 3.369266 4.929232 5.689256 5.315154 6.435885 28 H 2.149856 2.946743 3.791724 3.794633 5.061110 29 H 4.659756 5.057765 3.923604 2.645762 2.150190 30 H 7.058600 7.182107 5.745674 4.593581 3.393236 31 H 8.187671 7.772595 6.109172 5.314180 3.858130 32 H 7.507560 6.592922 4.918935 4.629788 3.388976 33 H 5.308493 4.175117 2.562869 2.706066 2.145912 34 H 6.004311 5.492733 5.986717 6.379966 7.195535 35 H 5.506164 4.771680 5.625641 6.319835 7.341342 36 H 4.751298 4.591412 5.475618 5.867302 6.950876 37 H 5.482897 4.368416 3.264440 3.435701 3.314706 38 H 5.453991 3.910210 2.985648 3.730133 3.872413 39 H 6.749658 5.350791 4.497005 4.992905 4.916117 6 7 8 9 10 6 Al 0.000000 7 O 1.903334 0.000000 8 C 5.435613 3.891620 0.000000 9 C 6.413263 5.016157 1.387195 0.000000 10 C 6.309624 5.185902 2.404165 1.391323 0.000000 11 C 5.196677 4.324048 2.785928 2.413993 1.389543 12 C 3.916893 2.942607 2.428901 2.796325 2.410284 13 C 5.718292 5.676793 5.293396 5.844948 6.124408 14 C 6.788467 6.919159 6.624332 7.137028 7.422977 15 C 7.077043 7.271410 7.378241 8.068115 8.478728 16 C 6.385162 6.505386 7.019644 7.914095 8.440129 17 C 5.239673 5.170350 5.785839 6.777522 7.330624 18 C 1.944502 3.028630 6.451700 7.245009 6.888532 19 O 1.718646 2.931589 6.458165 7.591158 7.691614 20 C 3.067906 3.835016 5.193588 5.728498 5.350967 21 N 1.897393 2.885693 5.091028 5.827276 5.551637 22 C 2.845528 3.735817 6.718502 7.888546 8.127636 23 H 4.196064 3.558478 2.905832 3.643564 3.938803 24 H 5.886558 4.229253 1.085359 2.151181 3.391636 25 H 7.439010 5.980351 2.143039 1.083252 2.152202 26 H 7.284088 6.236872 3.384614 2.145873 1.083720 27 H 5.497686 4.927353 3.868979 3.395809 2.149710 28 H 3.085037 2.534932 3.406827 3.877613 3.394583 29 H 5.785121 5.682394 4.892666 5.224779 5.342521 30 H 7.581524 7.764252 7.224387 7.560668 7.739615 31 H 8.044067 8.322826 8.427184 9.077043 9.477794 32 H 6.937150 7.105701 7.862253 8.830636 9.413570 33 H 4.922943 4.746425 5.781139 6.923988 7.557557 34 H 2.557632 4.007089 7.392721 8.134480 7.685425 35 H 2.558251 3.260002 6.830266 7.700691 7.451369 36 H 2.564293 3.204628 6.092513 6.716840 6.209925 37 H 3.041103 3.978739 6.505122 7.574283 7.752791 38 H 3.358281 3.682037 6.368290 7.625371 8.048637 39 H 3.678518 4.739135 7.810882 8.983661 9.209593 11 12 13 14 15 11 C 0.000000 12 C 1.389187 0.000000 13 C 5.897422 5.349088 0.000000 14 C 7.230656 6.722636 1.386961 0.000000 15 C 8.253370 7.578313 2.400553 1.389290 0.000000 16 C 8.159979 7.294378 2.783151 2.415861 1.393625 17 C 7.013020 6.059175 2.421009 2.790895 2.405489 18 C 5.625076 4.546290 7.466359 8.560875 8.937090 19 O 6.700437 5.375405 5.850045 6.688409 6.634495 20 C 4.321625 3.569419 3.739726 4.760841 5.516278 21 N 4.441295 3.405565 4.361424 5.431138 5.986079 22 C 7.274596 5.979499 5.174609 5.812902 5.539538 23 H 3.603442 2.854921 2.609212 3.994041 4.792342 24 H 3.871238 3.409584 5.443466 6.698567 7.304718 25 H 3.396162 3.879562 6.370723 7.579749 8.506723 26 H 2.145436 3.390044 6.822270 8.053772 9.190596 27 H 1.083053 2.140191 6.451222 7.730701 8.812241 28 H 2.153748 1.081324 5.530131 6.860869 7.651033 29 H 5.146156 4.805945 1.084431 2.148827 3.386527 30 H 7.598112 7.260641 2.145105 1.083233 2.149505 31 H 9.272728 8.635357 3.382740 2.145443 1.084197 32 H 9.121563 8.186526 3.866569 3.396050 2.151440 33 H 7.202899 6.112335 3.396156 3.873763 3.395186 34 H 6.367189 5.374231 7.868833 8.861394 9.213895 35 H 6.260939 5.143424 8.234185 9.338787 9.625088 36 H 4.908468 3.999403 7.608385 8.779906 9.307735 37 H 6.921095 5.724322 4.242649 4.828118 4.642561 38 H 7.344987 6.026307 5.128850 5.789710 5.420983 39 H 8.328632 7.040992 5.927840 6.375859 5.927423 16 17 18 19 20 16 C 0.000000 17 C 1.383384 0.000000 18 C 8.305754 7.178688 0.000000 19 O 5.730326 4.729970 3.176876 0.000000 20 C 5.438549 4.580075 4.261041 3.981899 0.000000 21 N 5.635599 4.621692 3.224840 2.952170 1.170805 22 C 4.539906 3.691834 4.518695 1.393196 4.202659 23 H 4.575290 3.441577 5.750547 4.906938 2.920368 24 H 6.837585 5.617890 7.042722 6.676070 5.864300 25 H 8.401044 7.333653 8.307567 8.543404 6.695575 26 H 9.268873 8.227823 7.754204 8.706297 6.117246 27 H 8.805293 7.713778 5.653718 7.095593 4.433890 28 H 7.322843 6.101290 3.541064 4.679593 3.023558 29 H 3.867279 3.401054 7.376212 6.218720 3.450129 30 H 3.397887 3.874095 9.267506 7.587147 5.243330 31 H 2.148422 3.385199 9.886474 7.509149 6.433194 32 H 1.083443 2.140500 8.851656 6.041877 6.311005 33 H 2.153271 1.083021 6.857877 4.215406 4.933963 34 H 8.644068 7.629571 1.094855 3.486673 4.479100 35 H 8.873438 7.707953 1.094743 3.450777 5.247210 36 H 8.778832 7.613834 1.095706 4.075707 4.278677 37 H 3.811081 3.041381 4.825471 2.080411 3.472882 38 H 4.253050 3.300527 5.099445 2.065362 4.761481 39 H 4.912178 4.317761 5.115652 2.046386 5.027372 21 22 23 24 25 21 N 0.000000 22 C 3.437803 0.000000 23 H 3.145134 4.800456 0.000000 24 H 5.699954 6.799125 3.299290 0.000000 25 H 6.844687 8.759936 4.415843 2.475776 0.000000 26 H 6.427609 9.144603 4.847165 4.285573 2.475661 27 H 4.639521 7.756325 4.353416 4.954285 4.291442 28 H 2.666367 5.441302 3.211619 4.299173 4.960856 29 H 4.245063 5.756511 2.335463 5.215385 5.761069 30 H 6.068319 6.764992 4.665966 7.370062 7.948758 31 H 6.941804 6.349996 5.855826 8.333669 9.473043 32 H 6.396186 4.734107 5.536414 7.595671 9.302046 33 H 4.713778 3.152412 3.782290 5.514610 7.503995 34 H 3.548069 4.772902 6.415323 8.014328 9.209572 35 H 4.154493 4.840813 6.428144 7.322570 8.730139 36 H 3.400427 5.354604 5.689552 6.803684 7.783732 37 H 2.965188 1.101053 4.213881 6.654803 8.435551 38 H 4.021632 1.100045 4.681576 6.281861 8.417521 39 H 4.310162 1.096515 5.836830 7.865290 9.850104 26 27 28 29 30 26 H 0.000000 27 H 2.474453 0.000000 28 H 4.288309 2.475159 0.000000 29 H 5.949885 5.628506 5.060660 0.000000 30 H 8.249026 8.006315 7.423205 2.476539 0.000000 31 H 10.147933 9.799222 8.694912 4.282435 2.474092 32 H 10.270692 9.784644 8.174337 4.950648 4.290722 33 H 8.525029 7.954337 6.110593 4.285905 4.956954 34 H 8.500578 6.265981 4.317581 7.790963 9.515356 35 H 8.341471 6.364323 4.233647 8.206214 10.107385 36 H 6.999567 4.819708 2.988356 7.365268 9.416621 37 H 8.722900 7.368117 5.229867 4.831096 5.737602 38 H 9.095558 7.960505 5.652839 5.789228 6.816931 39 H 10.218787 8.765529 6.450895 6.584233 7.302438 31 32 33 34 35 31 H 0.000000 32 H 2.473796 0.000000 33 H 4.289958 2.483627 0.000000 34 H 10.101136 9.159646 7.366503 0.000000 35 H 10.581615 9.339227 7.249680 1.761887 0.000000 36 H 10.286129 9.420762 7.379276 1.762888 1.762870 37 H 5.464661 4.166672 2.815854 5.026734 5.355802 38 H 6.259504 4.371121 2.502394 5.529109 5.295729 39 H 6.602471 4.902601 3.776357 5.191388 5.363473 36 37 38 39 36 H 0.000000 37 H 5.532568 0.000000 38 H 5.876319 1.773763 0.000000 39 H 6.050480 1.774448 1.774082 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2863982 0.2153324 0.1511432 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2051.1172661094 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2051.0855450383 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46816327 A.U. after 5 cycles Convg = 0.6182D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14387741D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028403 -0.000010123 -0.000017270 2 16 0.000137757 0.000006078 -0.000047036 3 7 0.000048824 -0.000017575 -0.000074661 4 6 0.000038040 0.000033495 -0.000025914 5 6 0.000036445 0.000050268 -0.000036303 6 13 -0.000128870 -0.000069878 0.000024760 7 8 0.000031073 -0.000007882 0.000028485 8 6 0.000006234 -0.000010063 -0.000015238 9 6 -0.000018027 -0.000018076 -0.000010772 10 6 -0.000021793 -0.000027086 -0.000007561 11 6 0.000001739 -0.000027470 -0.000010606 12 6 0.000028694 -0.000018512 -0.000016679 13 6 0.000041685 0.000196270 0.000077203 14 6 0.000044053 0.000250494 0.000095788 15 6 0.000042640 0.000153807 -0.000002043 16 6 0.000036566 -0.000000044 -0.000124224 17 6 0.000033698 -0.000051305 -0.000139843 18 6 -0.000109204 0.000104948 -0.000030769 19 8 -0.000204682 -0.000185167 0.000041482 20 6 0.000098055 -0.000091886 0.000054111 21 7 0.000053656 -0.000085319 0.000045063 22 6 -0.000168239 -0.000200930 0.000161165 23 1 0.000003082 0.000006568 0.000001961 24 1 0.000000530 -0.000000360 -0.000001313 25 1 -0.000003024 -0.000001492 -0.000000718 26 1 -0.000003652 -0.000002888 -0.000000252 27 1 -0.000000158 -0.000002837 -0.000000682 28 1 0.000003999 -0.000001521 -0.000001610 29 1 0.000003600 0.000023336 0.000012799 30 1 0.000004042 0.000031325 0.000015855 31 1 0.000003833 0.000016623 0.000001259 32 1 0.000003070 -0.000006476 -0.000016940 33 1 0.000002544 -0.000014112 -0.000019456 34 1 -0.000012705 0.000008729 -0.000003358 35 1 -0.000013753 0.000010946 -0.000004068 36 1 -0.000003901 0.000013787 -0.000002504 37 1 -0.000003861 -0.000026452 0.000012566 38 1 -0.000020483 -0.000009780 0.000010738 39 1 -0.000019908 -0.000019443 0.000026582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250494 RMS 0.000064723 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000092 Magnitude of corrector gradient = 0.0007002337 Magnitude of analytic gradient = 0.0007000883 Magnitude of difference = 0.0000017990 Angle between gradients (degrees)= 0.1467 Pt112 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17245 NET REACTION COORDINATE UP TO THIS POINT = 12.23502 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.893235 -1.400067 -0.630812 2 16 0 1.229265 -0.024334 -1.577360 3 7 0 -0.443449 -0.018998 -1.304456 4 6 0 -0.960708 -0.745809 -0.385888 5 6 0 -2.390551 -0.733634 -0.108608 6 13 0 1.176945 2.476899 0.441924 7 8 0 1.758384 1.220584 -0.864378 8 6 0 1.825769 -2.653228 -1.232935 9 6 0 2.325245 -3.753851 -0.552167 10 6 0 2.892205 -3.589494 0.707734 11 6 0 2.962120 -2.329817 1.290073 12 6 0 2.461651 -1.219546 0.621716 13 6 0 -2.868713 -1.521859 0.939964 14 6 0 -4.224970 -1.543599 1.229426 15 6 0 -5.102018 -0.774012 0.475308 16 6 0 -4.628000 0.022669 -0.565318 17 6 0 -3.276577 0.045088 -0.860041 18 6 0 2.826916 3.294173 1.066987 19 8 0 -0.053260 3.446637 -0.265119 20 6 0 -0.097471 0.502536 2.414309 21 7 0 0.392144 1.269060 1.677081 22 6 0 -1.397388 3.197320 -0.533846 23 1 0 -0.359050 -1.416948 0.233070 24 1 0 1.388332 -2.769044 -2.219464 25 1 0 2.278936 -4.735635 -1.007569 26 1 0 3.287019 -4.449797 1.235419 27 1 0 3.405455 -2.205279 2.270352 28 1 0 2.506657 -0.236354 1.069547 29 1 0 -2.172098 -2.098254 1.538717 30 1 0 -4.595659 -2.151765 2.045623 31 1 0 -6.162412 -0.788738 0.700784 32 1 0 -5.317006 0.626247 -1.143975 33 1 0 -2.888550 0.659056 -1.663442 34 1 0 2.640225 4.007123 1.876654 35 1 0 3.333891 3.841155 0.265577 36 1 0 3.534342 2.549392 1.448344 37 1 0 -1.852876 2.510018 0.195901 38 1 0 -1.529849 2.752717 -1.531270 39 1 0 -1.965146 4.135105 -0.507968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797067 0.000000 3 N 2.796648 1.694839 0.000000 4 C 2.938202 2.595403 1.280461 0.000000 5 C 4.366653 3.970316 2.394152 1.456531 0.000000 6 Al 4.085915 3.215029 3.450365 3.954830 4.830905 7 O 2.634493 1.529096 2.564820 3.389561 4.647991 8 C 1.391947 2.717633 3.477591 3.481407 4.767212 9 C 2.394393 4.020136 4.709643 4.457965 5.617579 10 C 2.753768 4.549439 5.284311 4.911974 6.060517 11 C 2.386787 4.066966 4.865117 4.550440 5.758055 12 C 1.387268 2.789847 3.686606 3.598921 4.930857 13 C 5.015807 5.037155 3.630140 2.449616 1.396224 14 C 6.396368 6.319406 4.800507 3.728419 2.410699 15 C 7.109782 6.697805 5.043794 4.229999 2.773921 16 C 6.674951 5.944240 4.249532 3.751237 2.405567 17 C 5.372892 4.563110 2.868488 2.492707 1.398606 18 C 5.078402 4.534044 5.224570 5.725243 6.695314 19 O 5.235753 3.926129 3.639106 4.291230 4.791878 20 C 4.105553 4.239250 3.771062 3.185066 3.626492 21 N 3.834564 3.600698 3.353635 3.185238 3.865600 22 C 5.654518 4.285707 3.442171 3.969994 4.076715 23 H 2.412336 2.782045 2.079754 1.093402 2.170405 24 H 2.157044 2.823302 3.428618 3.601871 4.783154 25 H 3.378864 4.860332 5.454007 5.176919 6.215163 26 H 3.837487 5.633010 6.324503 5.864413 6.917447 27 H 3.369262 4.929221 5.689740 5.314983 6.435750 28 H 2.149822 2.946659 3.792922 3.794793 5.061421 29 H 4.660607 5.057702 3.923667 2.645879 2.150253 30 H 7.059326 7.182040 5.745656 4.593671 3.393273 31 H 8.187815 7.772460 6.109011 5.314172 3.858119 32 H 7.507120 6.592779 4.918704 4.629748 3.389011 33 H 5.307710 4.175025 2.562644 2.705987 2.145950 34 H 6.006920 5.493056 5.986497 6.377788 7.191992 35 H 5.509030 4.771569 5.624418 6.317296 7.337435 36 H 4.755455 4.592639 5.476984 5.867558 6.950304 37 H 5.477734 4.366576 3.260901 3.425617 3.301985 38 H 5.456551 3.914952 2.985651 3.724984 3.862566 39 H 6.748357 5.352457 4.495166 4.984689 4.903578 6 7 8 9 10 6 Al 0.000000 7 O 1.903371 0.000000 8 C 5.435470 3.891889 0.000000 9 C 6.413194 5.016355 1.387189 0.000000 10 C 6.309825 5.185936 2.404179 1.391333 0.000000 11 C 5.197184 4.323885 2.785940 2.413987 1.389530 12 C 3.917461 2.942328 2.428893 2.796303 2.410276 13 C 5.710119 5.673330 5.295248 5.846832 6.125131 14 C 6.779768 6.915580 6.626156 7.138950 7.423748 15 C 7.070708 7.268995 7.378603 8.068419 8.478712 16 C 6.382411 6.504640 7.018353 7.912641 8.439305 17 C 5.238575 5.170362 5.783934 6.775480 7.329527 18 C 1.944491 3.028482 6.454728 7.248998 6.893344 19 O 1.718635 2.931975 6.455678 7.588591 7.689561 20 C 3.067988 3.835307 5.192311 5.725938 5.347455 21 N 1.897473 2.885823 5.089972 5.825466 5.549368 22 C 2.845755 3.738400 6.716129 7.885247 8.124221 23 H 4.191056 3.555910 2.907060 3.644606 3.939025 24 H 5.886220 4.229696 1.085358 2.151169 3.391645 25 H 7.438821 5.980638 2.143028 1.083252 2.152208 26 H 7.284309 6.236914 3.384625 2.145883 1.083721 27 H 5.498382 4.927059 3.868991 3.395812 2.149710 28 H 3.086063 2.534293 3.406804 3.877584 3.394570 29 H 5.775039 5.677873 4.896223 5.228661 5.344296 30 H 7.570953 7.759813 7.227388 7.564000 7.741131 31 H 8.037261 8.320224 8.427730 9.077561 9.477889 32 H 6.936237 7.105812 7.860160 8.828335 9.412356 33 H 4.925989 4.748454 5.777661 6.920430 7.555778 34 H 2.557581 4.006956 7.395482 8.138249 7.690153 35 H 2.558262 3.259817 6.833519 7.705205 7.456885 36 H 2.564265 3.204440 6.097191 6.722710 6.216652 37 H 3.039973 3.978446 6.498701 7.566529 7.744793 38 H 3.360997 3.688449 6.369727 7.625997 8.049307 39 H 3.677592 4.741955 7.808846 8.980258 9.205499 11 12 13 14 15 11 C 0.000000 12 C 1.389198 0.000000 13 C 5.896947 5.348407 0.000000 14 C 7.230220 6.721996 1.386973 0.000000 15 C 8.253162 7.578194 2.400589 1.389306 0.000000 16 C 8.160060 7.294881 2.783259 2.415933 1.393663 17 C 7.013166 6.059881 2.421093 2.790922 2.405476 18 C 5.630036 4.550313 7.459926 8.553334 8.931305 19 O 6.699146 5.374432 5.836519 6.673776 6.622089 20 C 4.318243 3.567641 3.735191 4.756771 5.516773 21 N 4.439196 3.404381 4.354969 5.424867 5.983662 22 C 7.271948 5.977977 5.158252 5.794883 5.523961 23 H 3.602881 2.854184 2.609428 3.994259 4.792472 24 H 3.871250 3.409584 5.446090 6.701173 7.305244 25 H 3.396154 3.879541 6.373346 7.582482 8.507165 26 H 2.145428 3.390042 6.822987 8.054564 9.190490 27 H 1.083052 2.140195 6.449976 7.729472 8.811799 28 H 2.153756 1.081316 5.528465 6.859246 7.650760 29 H 5.145448 4.804649 1.084440 2.148857 3.386574 30 H 7.597537 7.259625 2.145135 1.083260 2.149533 31 H 9.272501 8.635179 3.382769 2.145451 1.084202 32 H 9.121778 8.187314 3.866690 3.396145 2.151516 33 H 7.203260 6.113571 3.396249 3.873809 3.395199 34 H 6.372166 5.378181 7.861007 8.852137 9.206809 35 H 6.266474 5.147653 8.227333 9.330646 9.618124 36 H 4.915198 4.004856 7.604778 8.775387 9.304757 37 H 6.914145 5.718925 4.223930 4.809035 4.628158 38 H 7.346422 6.028789 5.115814 5.774378 5.405974 39 H 8.325029 7.038821 5.908822 6.353976 5.908148 16 17 18 19 20 16 C 0.000000 17 C 1.383369 0.000000 18 C 8.303188 7.177925 0.000000 19 O 5.722055 4.723795 3.176975 0.000000 20 C 5.443724 4.586647 4.261520 3.981083 0.000000 21 N 5.637702 4.625430 3.225123 2.951672 1.170806 22 C 4.529487 3.684334 4.518494 1.393217 4.200388 23 H 4.575353 3.441570 5.748084 4.898588 2.917301 24 H 6.835650 5.615046 7.045061 6.673256 5.863676 25 H 8.398976 7.330812 8.311551 8.540489 6.692906 26 H 9.267854 8.226526 7.759454 8.704180 6.113113 27 H 8.805747 7.714471 5.659220 7.094750 4.429840 28 H 7.324152 6.103139 3.545023 4.679629 3.022553 29 H 3.867393 3.401151 7.368239 6.203960 3.440181 30 H 3.397973 3.874148 9.258001 7.570668 5.235927 31 H 2.148445 3.385186 9.879894 7.496207 6.433278 32 H 1.083457 2.140494 8.850404 6.036059 6.318246 33 H 2.153265 1.083040 6.860440 4.214829 4.943953 34 H 8.640959 7.628614 1.094857 3.486574 4.479529 35 H 8.869212 7.705545 1.094747 3.451098 5.247634 36 H 8.778552 7.615037 1.095711 4.075769 4.279342 37 H 3.803639 3.036086 4.824328 2.080484 3.468827 38 H 4.240844 3.291331 5.101521 2.065182 4.762626 39 H 4.899612 4.309529 5.113855 2.046527 5.022297 21 22 23 24 25 21 N 0.000000 22 C 3.436395 0.000000 23 H 3.140716 4.791428 0.000000 24 H 5.699275 6.796988 3.300974 0.000000 25 H 6.842783 8.756229 4.417220 2.475751 0.000000 26 H 6.425005 9.140698 4.847339 4.285575 2.475667 27 H 4.637138 7.753638 4.352411 4.954297 4.291446 28 H 2.665808 5.440822 3.210261 4.299158 4.960826 29 H 4.234770 5.739233 2.335816 5.220206 5.766373 30 H 6.059376 6.745021 4.666278 7.374289 7.953516 31 H 6.939012 6.333911 5.855973 8.334458 9.473797 32 H 6.400465 4.727164 5.536445 7.592512 9.298748 33 H 4.721668 3.153147 3.782185 5.509333 7.499052 34 H 3.548336 4.771646 6.412298 8.016349 9.213310 35 H 4.154743 4.841343 6.425459 7.324982 8.734710 36 H 3.400732 5.354516 5.689222 6.807638 7.789684 37 H 2.962091 1.101083 4.201662 6.648903 8.427319 38 H 4.023532 1.100033 4.676513 6.283251 8.417632 39 H 4.306445 1.096567 5.827004 7.863988 9.846414 26 27 28 29 30 26 H 0.000000 27 H 2.474464 0.000000 28 H 4.288308 2.475165 0.000000 29 H 5.951782 5.626353 5.057424 0.000000 30 H 8.250696 8.004448 7.420540 2.476583 0.000000 31 H 10.147952 9.798685 8.694474 4.282472 2.474096 32 H 10.269225 9.785525 8.176396 4.950776 4.290830 33 H 8.522994 7.955731 6.113857 4.286011 4.957025 34 H 8.505823 6.271724 4.321615 7.781277 9.503602 35 H 8.347614 6.370526 4.237541 8.198376 10.097594 36 H 7.006793 4.826925 2.993326 7.360179 9.410341 37 H 8.714249 7.361210 5.226025 4.810533 5.716341 38 H 9.095768 7.961864 5.656162 5.776610 6.800536 39 H 10.213970 8.761443 6.449436 6.564031 7.277716 31 32 33 34 35 31 H 0.000000 32 H 2.473869 0.000000 33 H 4.289971 2.483611 0.000000 34 H 10.093036 9.158168 7.369476 0.000000 35 H 10.573793 9.335978 7.250216 1.761899 0.000000 36 H 10.282461 9.421516 7.383097 1.762916 1.762886 37 H 5.450578 4.164620 2.820610 5.025356 5.355308 38 H 6.243766 4.360554 2.499390 5.529647 5.298049 39 H 6.581972 4.894032 3.777659 5.187701 5.363262 36 37 38 39 36 H 0.000000 37 H 5.531028 0.000000 38 H 5.879240 1.773800 0.000000 39 H 6.048637 1.774526 1.774155 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866583 0.2153177 0.1512621 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2051.4047722778 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2051.3730253125 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46819830 A.U. after 9 cycles Convg = 0.6673D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14376732D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027929 -0.000010904 -0.000016748 2 16 0.000131272 0.000007765 -0.000041492 3 7 0.000047291 -0.000021199 -0.000069435 4 6 0.000038128 0.000033214 -0.000021504 5 6 0.000025539 0.000043489 -0.000026431 6 13 -0.000127108 -0.000062905 0.000025850 7 8 0.000028029 -0.000007687 0.000030883 8 6 0.000002692 -0.000009822 -0.000014099 9 6 -0.000020217 -0.000018418 -0.000011140 10 6 -0.000020503 -0.000026895 -0.000009395 11 6 0.000004975 -0.000027242 -0.000013292 12 6 0.000030947 -0.000018581 -0.000017639 13 6 0.000048116 0.000204873 0.000063878 14 6 0.000034818 0.000252561 0.000091261 15 6 0.000053146 0.000157791 -0.000013958 16 6 0.000026350 -0.000017067 -0.000108584 17 6 0.000037907 -0.000060637 -0.000136655 18 6 -0.000106066 0.000098979 -0.000029137 19 8 -0.000206303 -0.000186114 0.000040599 20 6 0.000095655 -0.000086934 0.000048232 21 7 0.000050799 -0.000082966 0.000046906 22 6 -0.000169057 -0.000194853 0.000160146 23 1 0.000000424 0.000008473 -0.000001039 24 1 -0.000000079 -0.000000350 -0.000001151 25 1 -0.000003369 -0.000001425 -0.000000628 26 1 -0.000003617 -0.000002344 -0.000000729 27 1 0.000000315 -0.000002736 -0.000001042 28 1 0.000003923 -0.000002022 -0.000001978 29 1 0.000003314 0.000032880 0.000007293 30 1 0.000009296 0.000043700 -0.000000263 31 1 0.000005115 0.000017838 -0.000001062 32 1 0.000006041 -0.000014050 -0.000009221 33 1 -0.000000876 -0.000025412 -0.000003918 34 1 -0.000012354 0.000007171 -0.000003746 35 1 -0.000015053 0.000008427 -0.000001965 36 1 -0.000008035 0.000017689 -0.000004384 37 1 0.000007010 -0.000007933 -0.000002881 38 1 -0.000023993 -0.000006009 0.000023464 39 1 -0.000002400 -0.000040344 0.000025004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252561 RMS 0.000064077 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000002601 Current lowest Hessian eigenvalue = 0.0000159239 Pt113 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.893225 -1.400070 -0.630811 2 16 0 1.229249 -0.024328 -1.577341 3 7 0 -0.443460 -0.019009 -1.304438 4 6 0 -0.960714 -0.745808 -0.385863 5 6 0 -2.390557 -0.733645 -0.108600 6 13 0 1.176954 2.476907 0.441940 7 8 0 1.758369 1.220578 -0.864346 8 6 0 1.825718 -2.653231 -1.232928 9 6 0 2.325207 -3.753857 -0.552175 10 6 0 2.892220 -3.589500 0.707702 11 6 0 2.962171 -2.329822 1.290036 12 6 0 2.461687 -1.219549 0.621695 13 6 0 -2.868704 -1.521789 0.939996 14 6 0 -4.224963 -1.543536 1.229431 15 6 0 -5.102021 -0.774024 0.475280 16 6 0 -4.628013 0.022585 -0.565356 17 6 0 -3.276590 0.045001 -0.860064 18 6 0 2.826911 3.294160 1.067011 19 8 0 -0.053210 3.446621 -0.265158 20 6 0 -0.097506 0.502543 2.414279 21 7 0 0.392132 1.269091 1.677096 22 6 0 -1.397338 3.197366 -0.533851 23 1 0 -0.359059 -1.416937 0.233096 24 1 0 1.388241 -2.769044 -2.219438 25 1 0 2.278866 -4.735643 -1.007569 26 1 0 3.287045 -4.449804 1.235375 27 1 0 3.405545 -2.205287 2.270297 28 1 0 2.506714 -0.236356 1.069520 29 1 0 -2.172056 -2.098058 1.538812 30 1 0 -4.595644 -2.151630 2.045646 31 1 0 -6.162416 -0.788747 0.700744 32 1 0 -5.317028 0.626115 -1.144026 33 1 0 -2.888551 0.658937 -1.663449 34 1 0 2.640219 4.007114 1.876672 35 1 0 3.333894 3.841125 0.265602 36 1 0 3.534319 2.549382 1.448377 37 1 0 -1.852904 2.510355 0.196059 38 1 0 -1.529870 2.752506 -1.531128 39 1 0 -1.964953 4.135194 -0.508244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797067 0.000000 3 N 2.796640 1.694833 0.000000 4 C 2.938201 2.595398 1.280456 0.000000 5 C 4.366648 3.970305 2.394143 1.456528 0.000000 6 Al 4.085926 3.215028 3.450388 3.954841 4.830929 7 O 2.634487 1.529092 2.564822 3.389548 4.647981 8 C 1.391946 2.717633 3.477558 3.481377 4.767169 9 C 2.394391 4.020134 4.709618 4.457948 5.617550 10 C 2.753763 4.549434 5.284304 4.911982 6.060527 11 C 2.386784 4.066961 4.865128 4.550469 5.758095 12 C 1.387266 2.789842 3.686619 3.598949 4.930893 13 C 5.015797 5.037121 3.630102 2.449587 1.396190 14 C 6.396351 6.319366 4.800462 3.728386 2.410662 15 C 7.109771 6.697782 5.043773 4.229987 2.773911 16 C 6.674936 5.944226 4.249525 3.751230 2.405560 17 C 5.372874 4.563100 2.868483 2.492695 1.398586 18 C 5.078402 4.534037 5.224576 5.725232 6.695316 19 O 5.235717 3.926068 3.639092 4.291222 4.791902 20 C 4.105548 4.239210 3.771016 3.185012 3.626453 21 N 3.834598 3.600703 3.353649 3.185249 3.865620 22 C 5.654523 4.285690 3.442203 3.970033 4.076785 23 H 2.412344 2.782043 2.079745 1.093396 2.170398 24 H 2.157043 2.823302 3.428563 3.601815 4.783075 25 H 3.378863 4.860332 5.453973 5.176889 6.215114 26 H 3.837481 5.633004 6.324497 5.864423 6.917461 27 H 3.369260 4.929215 5.689761 5.315024 6.435812 28 H 2.149820 2.946650 3.792946 3.794830 5.061474 29 H 4.660575 5.057632 3.923591 2.645809 2.150193 30 H 7.059298 7.181979 5.745587 4.593614 3.393209 31 H 8.187802 7.772433 6.108986 5.314157 3.858107 32 H 7.507101 6.592767 4.918697 4.629736 3.388995 33 H 5.307658 4.174990 2.562610 2.705936 2.145889 34 H 6.006922 5.493047 5.986502 6.377777 7.191996 35 H 5.509012 4.771551 5.624417 6.317279 7.337431 36 H 4.755459 4.592636 5.476984 5.867541 6.950295 37 H 5.478012 4.366833 3.261244 3.425964 3.302336 38 H 5.456376 3.914802 2.985460 3.724751 3.862333 39 H 6.748311 5.352337 4.495139 4.984742 4.903718 6 7 8 9 10 6 Al 0.000000 7 O 1.903363 0.000000 8 C 5.435476 3.891887 0.000000 9 C 6.413203 5.016350 1.387188 0.000000 10 C 6.309838 5.185924 2.404177 1.391333 0.000000 11 C 5.197202 4.323869 2.785940 2.413988 1.389530 12 C 3.917479 2.942312 2.428894 2.796303 2.410274 13 C 5.710077 5.673274 5.295221 5.846830 6.125164 14 C 6.779735 6.915525 6.626113 7.138933 7.423776 15 C 7.070728 7.268975 7.378548 8.068382 8.478727 16 C 6.382475 6.504649 7.018283 7.912582 8.439297 17 C 5.238648 5.170379 5.783860 6.775415 7.329509 18 C 1.944473 3.028475 6.454732 7.249001 6.893340 19 O 1.718615 2.931913 6.455629 7.588553 7.689539 20 C 3.067976 3.835261 5.192285 5.725935 5.347493 21 N 1.897465 2.885808 5.089992 5.825499 5.549421 22 C 2.845735 3.738369 6.716122 7.885251 8.124242 23 H 4.191059 3.555892 2.907044 3.644603 3.939047 24 H 5.886220 4.229700 1.085358 2.151169 3.391644 25 H 7.438828 5.980636 2.143028 1.083252 2.152208 26 H 7.284322 6.236899 3.384622 2.145882 1.083720 27 H 5.498404 4.927040 3.868991 3.395813 2.149709 28 H 3.086083 2.534268 3.406803 3.877584 3.394569 29 H 5.774885 5.677743 4.896219 5.228697 5.344346 30 H 7.570873 7.759725 7.227347 7.563993 7.741167 31 H 8.037277 8.320200 8.427673 9.077523 9.477905 32 H 6.936319 7.105832 7.860079 8.828261 9.412335 33 H 4.926054 4.748460 5.777555 6.920329 7.555719 34 H 2.557564 4.006946 7.395486 8.138255 7.690158 35 H 2.558237 3.259805 6.833509 7.705191 7.456857 36 H 2.564242 3.204435 6.097204 6.722722 6.216652 37 H 3.040003 3.978603 6.498991 7.566824 7.745076 38 H 3.360930 3.688349 6.369528 7.625794 8.049116 39 H 3.677546 4.741827 7.808782 8.980230 9.205517 11 12 13 14 15 11 C 0.000000 12 C 1.389197 0.000000 13 C 5.896995 5.348432 0.000000 14 C 7.230271 6.722023 1.386969 0.000000 15 C 8.253213 7.578233 2.400587 1.389289 0.000000 16 C 8.160097 7.294918 2.783225 2.415873 1.393626 17 C 7.013191 6.059911 2.421036 2.790850 2.405440 18 C 5.630028 4.550304 7.459861 8.553280 8.931307 19 O 6.699138 5.374418 5.836480 6.673753 6.622129 20 C 4.318315 3.567692 3.735100 4.756701 5.516749 21 N 4.439268 3.404447 4.354926 5.424835 5.983678 22 C 7.271980 5.978002 5.158252 5.794892 5.524036 23 H 3.602922 2.854221 2.609410 3.994236 4.792461 24 H 3.871250 3.409584 5.446031 6.701091 7.305143 25 H 3.396154 3.879541 6.373331 7.582447 8.507101 26 H 2.145426 3.390039 6.823033 8.054607 9.190514 27 H 1.083052 2.140195 6.450044 7.729551 8.811883 28 H 2.153757 1.081316 5.528493 6.859283 7.650821 29 H 5.145473 4.804628 1.084429 2.148869 3.386571 30 H 7.597583 7.259637 2.145107 1.083232 2.149480 31 H 9.272554 8.635217 3.382769 2.145446 1.084199 32 H 9.121807 8.187347 3.866643 3.396069 2.151458 33 H 7.203242 6.113562 3.396157 3.873711 3.395143 34 H 6.372170 5.378183 7.860939 8.852081 9.206816 35 H 6.266437 5.147619 8.227264 9.330587 9.618120 36 H 4.915187 4.004846 7.604708 8.775327 9.304747 37 H 6.914409 5.719182 4.224153 4.809215 4.628377 38 H 7.346255 6.028631 5.115518 5.774096 5.405770 39 H 8.325070 7.038833 5.908944 6.354143 5.908379 16 17 18 19 20 16 C 0.000000 17 C 1.383365 0.000000 18 C 8.303236 7.177979 0.000000 19 O 5.722146 4.723887 3.176952 0.000000 20 C 5.443719 4.586637 4.261510 3.981073 0.000000 21 N 5.637750 4.625483 3.225098 2.951663 1.170803 22 C 4.529624 3.684483 4.518452 1.393199 4.200370 23 H 4.575338 3.441548 5.748066 4.898571 2.917255 24 H 6.835532 5.614927 7.045067 6.673192 5.863622 25 H 8.398885 7.330717 8.311557 8.540445 6.692891 26 H 9.267850 8.226509 7.759449 8.704162 6.113162 27 H 8.805816 7.714524 5.659207 7.094758 4.429948 28 H 7.324220 6.103201 3.545007 4.679626 3.022633 29 H 3.867347 3.401073 7.368059 6.203812 3.439961 30 H 3.397880 3.874047 9.257898 7.570597 5.235816 31 H 2.148408 3.385150 9.879893 7.496245 6.433254 32 H 1.083443 2.140494 8.850474 6.036177 6.318245 33 H 2.153249 1.083015 6.860490 4.214920 4.943911 34 H 8.641016 7.628675 1.094855 3.486567 4.479528 35 H 8.869256 7.705594 1.094742 3.451060 5.247613 36 H 8.778581 7.615071 1.095701 4.075734 4.279330 37 H 3.803943 3.036486 4.824270 2.080436 3.468894 38 H 4.240716 3.291191 5.101496 2.065188 4.762377 39 H 4.899868 4.309739 5.113778 2.046456 5.022415 21 22 23 24 25 21 N 0.000000 22 C 3.436384 0.000000 23 H 3.140728 4.791454 0.000000 24 H 5.699277 6.796963 3.300936 0.000000 25 H 6.842808 8.756228 4.417206 2.475753 0.000000 26 H 6.425061 9.140723 4.847362 4.285574 2.475667 27 H 4.637225 7.753682 4.352462 4.954297 4.291446 28 H 2.665892 5.440852 3.210301 4.299156 4.960826 29 H 4.234605 5.739133 2.335761 5.220190 5.766422 30 H 6.059296 6.744978 4.666237 7.374214 7.953499 31 H 6.939024 6.333979 5.855960 8.334354 9.473730 32 H 6.400520 4.727327 5.536423 7.592381 9.298638 33 H 4.721695 3.153305 3.782125 5.509186 7.498925 34 H 3.548308 4.771601 6.412280 8.016351 9.213317 35 H 4.154713 4.841292 6.425432 7.324980 8.734701 36 H 3.400705 5.354471 5.689199 6.807656 7.789700 37 H 2.962160 1.101043 4.201972 6.649188 8.427617 38 H 4.023346 1.100012 4.676274 6.283045 8.417420 39 H 4.306519 1.096523 5.827061 7.863879 9.846374 26 27 28 29 30 26 H 0.000000 27 H 2.474462 0.000000 28 H 4.288306 2.475167 0.000000 29 H 5.951855 5.626385 5.057377 0.000000 30 H 8.250754 8.004522 7.420552 2.476596 0.000000 31 H 10.147979 9.798773 8.694535 4.282479 2.474063 32 H 10.269205 9.785587 8.176465 4.950715 4.290719 33 H 8.522934 7.955739 6.113882 4.285891 4.956899 34 H 8.505827 6.271729 4.321614 7.781084 9.503493 35 H 8.347584 6.370482 4.237495 8.198198 10.097487 36 H 7.006791 4.826905 2.993299 7.360000 9.410236 37 H 8.714532 7.361455 5.226243 4.810646 5.716441 38 H 9.095575 7.961712 5.656030 5.776236 6.800208 39 H 10.214004 8.761520 6.449464 6.564051 7.277846 31 32 33 34 35 31 H 0.000000 32 H 2.473801 0.000000 33 H 4.289917 2.483622 0.000000 34 H 10.093040 9.158250 7.369534 0.000000 35 H 10.573786 9.336048 7.250267 1.761898 0.000000 36 H 10.282447 9.421563 7.383123 1.762905 1.762875 37 H 5.450749 4.164894 2.821007 5.025226 5.355246 38 H 6.243573 4.360499 2.499310 5.529628 5.298069 39 H 6.582214 4.894309 3.777816 5.187662 5.363123 36 37 38 39 36 H 0.000000 37 H 5.531003 0.000000 38 H 5.879177 1.773743 0.000000 39 H 6.048567 1.774458 1.774096 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866588 0.2153182 0.1512621 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2051.4106003151 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2051.3788536620 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46819833 A.U. after 5 cycles Convg = 0.6147D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14378904D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027320 -0.000010222 -0.000016929 2 16 0.000133415 0.000006544 -0.000043665 3 7 0.000047200 -0.000017633 -0.000072460 4 6 0.000037246 0.000033740 -0.000023668 5 6 0.000035258 0.000049466 -0.000034501 6 13 -0.000125334 -0.000067409 0.000026123 7 8 0.000030040 -0.000008459 0.000030204 8 6 0.000002961 -0.000010245 -0.000014405 9 6 -0.000020127 -0.000018305 -0.000010984 10 6 -0.000020428 -0.000027172 -0.000009275 11 6 0.000005014 -0.000027554 -0.000012708 12 6 0.000030435 -0.000018561 -0.000017731 13 6 0.000041380 0.000196753 0.000078768 14 6 0.000042945 0.000249097 0.000095507 15 6 0.000041593 0.000149711 -0.000003788 16 6 0.000034923 -0.000004981 -0.000125055 17 6 0.000032543 -0.000054215 -0.000138637 18 6 -0.000106801 0.000102164 -0.000028348 19 8 -0.000197452 -0.000182201 0.000038181 20 6 0.000093855 -0.000089806 0.000051756 21 7 0.000051496 -0.000081794 0.000045186 22 6 -0.000161702 -0.000195281 0.000156466 23 1 0.000003067 0.000006609 0.000002175 24 1 0.000000041 -0.000000390 -0.000001167 25 1 -0.000003318 -0.000001524 -0.000000694 26 1 -0.000003423 -0.000002894 -0.000000454 27 1 0.000000335 -0.000002840 -0.000000945 28 1 0.000004203 -0.000001538 -0.000001763 29 1 0.000003506 0.000024026 0.000012853 30 1 0.000004044 0.000031553 0.000015551 31 1 0.000003696 0.000016109 0.000001003 32 1 0.000002938 -0.000007163 -0.000016906 33 1 0.000002590 -0.000014226 -0.000019176 34 1 -0.000012405 0.000008492 -0.000003141 35 1 -0.000013365 0.000010605 -0.000003808 36 1 -0.000003816 0.000013413 -0.000002250 37 1 -0.000004450 -0.000025828 0.000013215 38 1 -0.000019851 -0.000010539 0.000010311 39 1 -0.000019571 -0.000017502 0.000025155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249097 RMS 0.000063460 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000088 Magnitude of corrector gradient = 0.0006868718 Magnitude of analytic gradient = 0.0006864238 Magnitude of difference = 0.0000042206 Angle between gradients (degrees)= 0.3502 Pt113 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17245 NET REACTION COORDINATE UP TO THIS POINT = 12.40747 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.894235 -1.400457 -0.631442 2 16 0 1.231115 -0.024235 -1.577949 3 7 0 -0.441953 -0.019580 -1.306752 4 6 0 -0.959327 -0.744525 -0.386719 5 6 0 -2.389237 -0.731777 -0.109868 6 13 0 1.174886 2.475791 0.442380 7 8 0 1.759221 1.220339 -0.863493 8 6 0 1.825803 -2.653621 -1.233459 9 6 0 2.324440 -3.754549 -0.552584 10 6 0 2.891467 -3.590522 0.707341 11 6 0 2.962382 -2.330852 1.289542 12 6 0 2.462839 -1.220247 0.621026 13 6 0 -2.867185 -1.514440 0.942969 14 6 0 -4.223355 -1.534244 1.233015 15 6 0 -5.100491 -0.768469 0.475128 16 6 0 -4.626715 0.022380 -0.570050 17 6 0 -3.275389 0.042980 -0.865256 18 6 0 2.822951 3.297951 1.065976 19 8 0 -0.058732 3.441551 -0.264079 20 6 0 -0.094023 0.499217 2.416212 21 7 0 0.393760 1.266481 1.678541 22 6 0 -1.403403 3.190087 -0.528078 23 1 0 -0.357700 -1.413977 0.234079 24 1 0 1.388207 -2.769223 -2.219942 25 1 0 2.277352 -4.736345 -1.007881 26 1 0 3.285536 -4.451095 1.235143 27 1 0 3.405743 -2.206555 2.269839 28 1 0 2.508621 -0.237037 1.068720 29 1 0 -2.170421 -2.087562 1.544688 30 1 0 -4.593895 -2.137751 2.052730 31 1 0 -6.160789 -0.781614 0.701159 32 1 0 -5.315789 0.622998 -1.151702 33 1 0 -2.887461 0.652554 -1.672041 34 1 0 2.634720 4.010880 1.875304 35 1 0 3.327980 3.845823 0.263947 36 1 0 3.532599 2.555328 1.447391 37 1 0 -1.854410 2.499533 0.201359 38 1 0 -1.538748 2.748234 -1.526298 39 1 0 -1.973174 4.126497 -0.497085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797106 0.000000 3 N 2.796540 1.694911 0.000000 4 C 2.938189 2.595358 1.280501 0.000000 5 C 4.366612 3.970242 2.394091 1.456520 0.000000 6 Al 4.086056 3.214813 3.449712 3.951293 4.826640 7 O 2.634511 1.529153 2.564964 3.387995 4.646332 8 C 1.391951 2.717719 3.476529 3.481173 4.766812 9 C 2.394377 4.020196 4.708682 4.457676 5.617107 10 C 2.753760 4.549475 5.283927 4.911750 6.060205 11 C 2.386787 4.066974 4.865410 4.550395 5.758056 12 C 1.387249 2.789817 3.687240 3.599039 4.931069 13 C 5.016262 5.037043 3.630097 2.449645 1.396232 14 C 6.396797 6.319247 4.800378 3.728414 2.410660 15 C 7.109859 6.697629 5.043601 4.229963 2.773890 16 C 6.674656 5.944090 4.249321 3.751198 2.405583 17 C 5.372447 4.563006 2.868308 2.492650 1.398616 18 C 5.081218 4.534446 5.224504 5.723423 6.692400 19 O 5.233935 3.924491 3.635031 4.283614 4.782437 20 C 4.104890 4.240674 3.775005 3.186232 3.628283 21 N 3.834058 3.601644 3.356239 3.184383 3.864779 22 C 5.653158 4.286581 3.439867 3.962116 4.065438 23 H 2.412576 2.781934 2.079808 1.093394 2.170446 24 H 2.157063 2.823436 3.426943 3.601531 4.782539 25 H 3.378851 4.860409 5.452689 5.176539 6.214502 26 H 3.837479 5.633047 6.324059 5.864124 6.917038 27 H 3.369255 4.929198 5.690309 5.314948 6.435819 28 H 2.149783 2.946551 3.794211 3.795064 5.061902 29 H 4.661447 5.057531 3.923629 2.645908 2.150253 30 H 7.060044 7.181888 5.745555 4.593700 3.393246 31 H 8.187931 7.772271 6.108805 5.314138 3.858090 32 H 7.506630 6.592613 4.918458 4.629695 3.389033 33 H 5.306818 4.174872 2.562364 2.705842 2.145923 34 H 6.009548 5.493380 5.986318 6.375564 7.188453 35 H 5.511877 4.771454 5.623239 6.314718 7.333534 36 H 4.759624 4.593872 5.478368 5.867742 6.949695 37 H 5.473191 4.365295 3.258122 3.416273 3.290025 38 H 5.458734 3.919361 2.985290 3.719373 3.852283 39 H 6.747009 5.353906 4.493346 4.976638 4.891409 6 7 8 9 10 6 Al 0.000000 7 O 1.903395 0.000000 8 C 5.435347 3.892155 0.000000 9 C 6.413156 5.016537 1.387182 0.000000 10 C 6.310073 5.185932 2.404190 1.391343 0.000000 11 C 5.197754 4.323669 2.785952 2.413983 1.389517 12 C 3.918091 2.941995 2.428887 2.796283 2.410265 13 C 5.701831 5.669740 5.297047 5.848738 6.125987 14 C 6.771004 6.911894 6.627881 7.140849 7.424642 15 C 7.064464 7.266561 7.378795 8.068610 8.478756 16 C 6.379876 6.503952 7.016842 7.911008 8.438475 17 C 5.237694 5.170442 5.781815 6.773261 7.328405 18 C 1.944462 3.028340 6.457780 7.253000 6.898144 19 O 1.718602 2.932240 6.453084 7.585947 7.687483 20 C 3.068060 3.835491 5.190975 5.723394 5.344096 21 N 1.897547 2.885923 5.088977 5.823760 5.547274 22 C 2.845977 3.740936 6.713736 7.881966 8.120889 23 H 4.185990 3.553257 2.908276 3.645681 3.939342 24 H 5.885885 4.230155 1.085358 2.151158 3.391653 25 H 7.438656 5.980919 2.143017 1.083253 2.152215 26 H 7.284577 6.236912 3.384631 2.145891 1.083720 27 H 5.499154 4.926703 3.869002 3.395817 2.149708 28 H 3.087165 2.533573 3.406780 3.877556 3.394559 29 H 5.764578 5.673061 4.899829 5.232702 5.346284 30 H 7.560215 7.755205 7.230331 7.567368 7.742821 31 H 8.030554 8.317602 8.428096 9.077959 9.478046 32 H 6.935619 7.106029 7.857814 8.825812 9.411103 33 H 4.929263 4.750555 5.773907 6.916621 7.553884 34 H 2.557515 4.006823 7.398266 8.142039 7.694893 35 H 2.558248 3.259646 6.836778 7.709699 7.462330 36 H 2.564212 3.204256 6.101907 6.728603 6.223359 37 H 3.038963 3.978514 6.492893 7.559415 7.737451 38 H 3.363589 3.694641 6.370714 7.626174 8.049583 39 H 3.676644 4.744553 7.806694 8.976829 9.201509 11 12 13 14 15 11 C 0.000000 12 C 1.389209 0.000000 13 C 5.896651 5.347836 0.000000 14 C 7.229979 6.721481 1.386980 0.000000 15 C 8.253135 7.578215 2.400626 1.389307 0.000000 16 C 8.160281 7.295516 2.783341 2.415952 1.393665 17 C 7.013417 6.060696 2.421129 2.790882 2.405427 18 C 5.634967 4.554314 7.453314 8.545668 8.925570 19 O 6.697873 5.373462 5.822904 6.659122 6.609843 20 C 4.315123 3.566061 3.730374 4.752505 5.517206 21 N 4.437335 3.403416 4.348373 5.418515 5.981306 22 C 7.269428 5.976564 5.141907 5.776927 5.508634 23 H 3.602445 2.853542 2.609623 3.994449 4.792583 24 H 3.871263 3.409583 5.448564 6.703560 7.305452 25 H 3.396147 3.879522 6.375951 7.585134 8.507404 26 H 2.145418 3.390036 6.823876 8.055523 9.190473 27 H 1.083051 2.140200 6.448971 7.728527 8.811645 28 H 2.153770 1.081309 5.526922 6.857787 7.650709 29 H 5.144896 4.803383 1.084442 2.148915 3.386632 30 H 7.597176 7.258725 2.145137 1.083260 2.149512 31 H 9.272464 8.635148 3.382800 2.145455 1.084203 32 H 9.122117 8.188234 3.866775 3.396172 2.151536 33 H 7.203635 6.114838 3.396256 3.873765 3.395165 34 H 6.377150 5.382142 7.852985 8.842745 9.199791 35 H 6.271907 5.151799 8.220313 9.322385 9.611212 36 H 4.921871 4.010266 7.600967 8.770712 9.301783 37 H 6.907840 5.714151 4.205672 4.790362 4.614306 38 H 7.347533 6.030965 5.102197 5.758520 5.390633 39 H 8.321605 7.036765 5.890092 6.332500 5.889482 16 17 18 19 20 16 C 0.000000 17 C 1.383349 0.000000 18 C 8.300811 7.177342 0.000000 19 O 5.714089 4.717899 3.177068 0.000000 20 C 5.448893 4.593177 4.262017 3.980268 0.000000 21 N 5.639958 4.629310 3.225380 2.951178 1.170805 22 C 4.519499 3.677268 4.518264 1.393222 4.198107 23 H 4.575394 3.441535 5.745508 4.890163 2.914025 24 H 6.833336 5.611843 7.047436 6.670288 5.862903 25 H 8.396625 7.327702 8.315556 8.537477 6.690212 26 H 9.266845 8.225212 7.764684 8.702048 6.109167 27 H 8.806447 7.715358 5.664673 7.093971 4.426170 28 H 7.325700 6.105198 3.548937 4.679708 3.021847 29 H 3.867474 3.401175 7.359802 6.188857 3.429637 30 H 3.397973 3.874105 9.248252 7.554066 5.228248 31 H 2.148433 3.385137 9.873375 7.483442 6.433319 32 H 1.083459 2.140492 8.849438 6.030652 6.325518 33 H 2.153255 1.083038 6.863211 4.214566 4.953849 34 H 8.638075 7.627863 1.094857 3.486515 4.480000 35 H 8.865181 7.703323 1.094745 3.451386 5.248058 36 H 8.778400 7.616360 1.095705 4.075805 4.280022 37 H 3.796976 3.031748 4.823147 2.080502 3.464939 38 H 4.228502 3.281966 5.103576 2.065025 4.763265 39 H 4.887779 4.301910 5.111992 2.046590 5.017537 21 22 23 24 25 21 N 0.000000 22 C 3.435000 0.000000 23 H 3.136243 4.782445 0.000000 24 H 5.698596 6.794768 3.302590 0.000000 25 H 6.840957 8.752514 4.418608 2.475730 0.000000 26 H 6.422588 9.136889 4.847616 4.285576 2.475673 27 H 4.635045 7.751126 4.351552 4.954309 4.291451 28 H 2.665536 5.440485 3.208989 4.299138 4.960799 29 H 4.224043 5.721735 2.336101 5.225030 5.771858 30 H 6.050250 6.725003 4.666550 7.378349 7.958271 31 H 6.936288 6.318082 5.856099 8.334913 9.474331 32 H 6.404943 4.720765 5.536452 7.588931 9.295108 33 H 4.729664 3.154386 3.782001 5.503644 7.493773 34 H 3.548570 4.770365 6.409156 8.018394 9.217072 35 H 4.154964 4.841825 6.422665 7.327431 8.739277 36 H 3.401010 5.354392 5.688756 6.811651 7.795672 37 H 2.959182 1.101068 4.190080 6.643572 8.419718 38 H 4.025068 1.099998 4.670953 6.284150 8.417262 39 H 4.302955 1.096569 5.817320 7.862447 9.842655 26 27 28 29 30 26 H 0.000000 27 H 2.474471 0.000000 28 H 4.288307 2.475180 0.000000 29 H 5.953954 5.624376 5.054149 0.000000 30 H 8.252602 8.002880 7.418000 2.476662 0.000000 31 H 10.148068 9.798457 8.694271 4.282532 2.474067 32 H 10.267728 9.786645 8.178712 4.950858 4.290833 33 H 8.520847 7.957219 6.117258 4.285992 4.956979 34 H 8.511074 6.277470 4.325654 7.771080 9.491577 35 H 8.353673 6.376591 4.241315 8.190101 10.087567 36 H 7.013989 4.834050 2.998204 7.354613 9.403794 37 H 8.706261 7.354936 5.222755 4.790181 5.695328 38 H 9.095581 7.962950 5.659254 5.763236 6.783526 39 H 10.209296 8.757634 6.448152 6.543873 7.253313 31 32 33 34 35 31 H 0.000000 32 H 2.473874 0.000000 33 H 4.289941 2.483628 0.000000 34 H 10.085019 9.157025 7.372686 0.000000 35 H 10.566033 9.333028 7.250980 1.761910 0.000000 36 H 10.278805 9.422482 7.387055 1.762932 1.762892 37 H 5.436968 4.163328 2.826331 5.023799 5.354772 38 H 6.227733 4.350057 2.496426 5.530190 5.300445 39 H 6.562124 4.886319 3.779513 5.184042 5.362852 36 37 38 39 36 H 0.000000 37 H 5.529519 0.000000 38 H 5.882058 1.773779 0.000000 39 H 6.046743 1.774526 1.774151 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2869187 0.2153016 0.1513800 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2051.6960079425 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2051.6642357620 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46823276 A.U. after 9 cycles Convg = 0.6968D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14377567D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026256 -0.000010923 -0.000017100 2 16 0.000128667 0.000008198 -0.000039315 3 7 0.000046193 -0.000023014 -0.000069589 4 6 0.000037491 0.000035020 -0.000019713 5 6 0.000023190 0.000043605 -0.000023999 6 13 -0.000124042 -0.000061443 0.000025741 7 8 0.000027790 -0.000008905 0.000031888 8 6 0.000000360 -0.000010565 -0.000013479 9 6 -0.000022153 -0.000018137 -0.000011264 10 6 -0.000019131 -0.000027008 -0.000010897 11 6 0.000007609 -0.000027428 -0.000015162 12 6 0.000032618 -0.000018820 -0.000018301 13 6 0.000048326 0.000205819 0.000065031 14 6 0.000032376 0.000251207 0.000091364 15 6 0.000052801 0.000152636 -0.000015826 16 6 0.000023589 -0.000021890 -0.000108200 17 6 0.000040709 -0.000061138 -0.000134137 18 6 -0.000103615 0.000096907 -0.000026602 19 8 -0.000202206 -0.000183618 0.000036938 20 6 0.000091453 -0.000082823 0.000046523 21 7 0.000046619 -0.000081714 0.000048432 22 6 -0.000160896 -0.000190035 0.000156880 23 1 0.000000034 0.000007964 -0.000001713 24 1 -0.000000382 -0.000000456 -0.000000827 25 1 -0.000003630 -0.000001236 -0.000000519 26 1 -0.000003398 -0.000002527 -0.000000822 27 1 0.000000815 -0.000002813 -0.000001309 28 1 0.000004348 -0.000001442 -0.000002232 29 1 0.000003118 0.000035452 0.000006880 30 1 0.000009428 0.000044704 -0.000002004 31 1 0.000005081 0.000017163 -0.000001213 32 1 0.000006719 -0.000015363 -0.000008296 33 1 -0.000000822 -0.000025610 -0.000003114 34 1 -0.000012096 0.000006887 -0.000003566 35 1 -0.000014573 0.000008160 -0.000001829 36 1 -0.000007861 0.000016699 -0.000003915 37 1 0.000005508 -0.000010356 -0.000000954 38 1 -0.000022550 -0.000008423 0.000022214 39 1 -0.000003742 -0.000034733 0.000024006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251207 RMS 0.000063000 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000002253 Current lowest Hessian eigenvalue = 0.0000126564 Pt114 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.894226 -1.400461 -0.631443 2 16 0 1.231104 -0.024233 -1.577937 3 7 0 -0.441960 -0.019598 -1.306749 4 6 0 -0.959331 -0.744518 -0.386701 5 6 0 -2.389238 -0.731772 -0.109852 6 13 0 1.174893 2.475796 0.442391 7 8 0 1.759207 1.220330 -0.863466 8 6 0 1.825759 -2.653626 -1.233452 9 6 0 2.324407 -3.754555 -0.552589 10 6 0 2.891481 -3.590527 0.707314 11 6 0 2.962429 -2.330855 1.289508 12 6 0 2.462872 -1.220249 0.621004 13 6 0 -2.867171 -1.514361 0.943002 14 6 0 -4.223344 -1.534191 1.233013 15 6 0 -5.100493 -0.768497 0.475092 16 6 0 -4.626725 0.022303 -0.570076 17 6 0 -3.275396 0.042919 -0.865259 18 6 0 2.822947 3.297930 1.066001 19 8 0 -0.058690 3.441534 -0.264115 20 6 0 -0.094074 0.499238 2.416192 21 7 0 0.393736 1.266510 1.678553 22 6 0 -1.403360 3.190128 -0.528070 23 1 0 -0.357711 -1.413974 0.234087 24 1 0 1.388128 -2.769229 -2.219919 25 1 0 2.277291 -4.736353 -1.007877 26 1 0 3.285559 -4.451100 1.235107 27 1 0 3.405826 -2.206558 2.269788 28 1 0 2.508678 -0.237035 1.068688 29 1 0 -2.170366 -2.087337 1.544789 30 1 0 -4.593879 -2.137636 2.052734 31 1 0 -6.160794 -0.781654 0.701101 32 1 0 -5.315809 0.622875 -1.151733 33 1 0 -2.887457 0.652472 -1.672018 34 1 0 2.634715 4.010863 1.875323 35 1 0 3.327993 3.845781 0.263976 36 1 0 3.532569 2.555301 1.447430 37 1 0 -1.854439 2.499850 0.201531 38 1 0 -1.538769 2.748008 -1.526143 39 1 0 -1.972994 4.126586 -0.497346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797105 0.000000 3 N 2.796531 1.694906 0.000000 4 C 2.938188 2.595353 1.280497 0.000000 5 C 4.366609 3.970235 2.394086 1.456517 0.000000 6 Al 4.086065 3.214815 3.449738 3.951294 4.826644 7 O 2.634503 1.529150 2.564967 3.387976 4.646314 8 C 1.391951 2.717718 3.476496 3.481150 4.766781 9 C 2.394375 4.020193 4.708657 4.457665 5.617088 10 C 2.753757 4.549470 5.283921 4.911761 6.060218 11 C 2.386785 4.066969 4.865422 4.550423 5.758092 12 C 1.387249 2.789812 3.687255 3.599065 4.931099 13 C 5.016249 5.037010 3.630062 2.449617 1.396198 14 C 6.396777 6.319210 4.800339 3.728383 2.410624 15 C 7.109845 6.697610 5.043585 4.229951 2.773880 16 C 6.674641 5.944082 4.249318 3.751189 2.405573 17 C 5.372430 4.562999 2.868306 2.492635 1.398592 18 C 5.081212 4.534440 5.224514 5.723404 6.692384 19 O 5.233902 3.924442 3.635027 4.283599 4.782440 20 C 4.104909 4.240659 3.774985 3.186191 3.628232 21 N 3.834095 3.601657 3.356262 3.184384 3.864773 22 C 5.653164 4.286576 3.439908 3.962144 4.065484 23 H 2.412581 2.781931 2.079798 1.093387 2.170437 24 H 2.157062 2.823437 3.426889 3.601487 4.782479 25 H 3.378848 4.860406 5.452653 5.176517 6.214468 26 H 3.837475 5.633041 6.324053 5.864137 6.917055 27 H 3.369253 4.929194 5.690332 5.314988 6.435873 28 H 2.149780 2.946541 3.794238 3.795100 5.061947 29 H 4.661405 5.057451 3.923545 2.645831 2.150186 30 H 7.060011 7.181830 5.745490 4.593644 3.393181 31 H 8.187914 7.772249 6.108785 5.314123 3.858077 32 H 7.506610 6.592607 4.918456 4.629680 3.389011 33 H 5.306772 4.174844 2.562334 2.705789 2.145860 34 H 6.009545 5.493372 5.986328 6.375545 7.188436 35 H 5.511853 4.771436 5.623244 6.314695 7.333517 36 H 4.759615 4.593864 5.478365 5.867709 6.949660 37 H 5.473460 4.365556 3.258470 3.416601 3.290342 38 H 5.458548 3.919209 2.985090 3.719114 3.852018 39 H 6.746972 5.353805 4.493333 4.976687 4.891529 6 7 8 9 10 6 Al 0.000000 7 O 1.903387 0.000000 8 C 5.435352 3.892153 0.000000 9 C 6.413161 5.016530 1.387180 0.000000 10 C 6.310082 5.185917 2.404189 1.391343 0.000000 11 C 5.197768 4.323651 2.785952 2.413983 1.389516 12 C 3.918105 2.941976 2.428887 2.796283 2.410264 13 C 5.701775 5.669677 5.297025 5.848739 6.126018 14 C 6.770971 6.911840 6.627838 7.140828 7.424663 15 C 7.064487 7.266544 7.378740 8.068569 8.478764 16 C 6.379929 6.503958 7.016781 7.910954 8.438465 17 C 5.237738 5.170447 5.781756 6.773209 7.328389 18 C 1.944447 3.028335 6.457778 7.252994 6.898130 19 O 1.718583 2.932187 6.453042 7.585912 7.687462 20 C 3.068053 3.835464 5.190975 5.723413 5.344154 21 N 1.897545 2.885915 5.089001 5.823794 5.547327 22 C 2.845953 3.740912 6.713734 7.881970 8.120906 23 H 4.185997 3.553240 2.908255 3.645673 3.939363 24 H 5.885886 4.230158 1.085358 2.151157 3.391651 25 H 7.438659 5.980914 2.143016 1.083252 2.152215 26 H 7.284586 6.236896 3.384629 2.145890 1.083720 27 H 5.499171 4.926683 3.869002 3.395817 2.149708 28 H 3.087180 2.533543 3.406779 3.877556 3.394560 29 H 5.764392 5.672909 4.899829 5.232742 5.346330 30 H 7.560138 7.755118 7.230285 7.567352 7.742846 31 H 8.030579 8.317585 8.428036 9.077912 9.478053 32 H 6.935687 7.106046 7.857743 8.825744 9.411080 33 H 4.929292 4.750547 5.773823 6.916541 7.553833 34 H 2.557500 4.006814 7.398264 8.142036 7.694888 35 H 2.558228 3.259634 6.836761 7.709674 7.462290 36 H 2.564188 3.204248 6.101906 6.728597 6.223340 37 H 3.038988 3.978672 6.493177 7.559698 7.737717 38 H 3.363508 3.694535 6.370508 7.625959 8.049377 39 H 3.676603 4.744438 7.806642 8.976808 9.201530 11 12 13 14 15 11 C 0.000000 12 C 1.389208 0.000000 13 C 5.896691 5.347855 0.000000 14 C 7.230021 6.721503 1.386977 0.000000 15 C 8.253178 7.578250 2.400621 1.389288 0.000000 16 C 8.160310 7.295546 2.783302 2.415888 1.393627 17 C 7.013436 6.060717 2.421069 2.790811 2.405394 18 C 5.634948 4.554297 7.453235 8.545613 8.925576 19 O 6.697864 5.373448 5.822851 6.659098 6.609884 20 C 4.315212 3.566134 3.730273 4.752433 5.517178 21 N 4.437406 3.403484 4.348309 5.418475 5.981315 22 C 7.269453 5.976583 5.141888 5.776930 5.508706 23 H 3.602488 2.853581 2.609603 3.994424 4.792568 24 H 3.871263 3.409583 5.448517 6.703482 7.305355 25 H 3.396147 3.879521 6.375943 7.585096 8.507337 26 H 2.145416 3.390034 6.823918 8.055557 9.190488 27 H 1.083051 2.140200 6.449031 7.728598 8.811721 28 H 2.153772 1.081309 5.526944 6.857824 7.650771 29 H 5.144906 4.803344 1.084429 2.148929 3.386626 30 H 7.597213 7.258732 2.145110 1.083229 2.149454 31 H 9.272510 8.635183 3.382798 2.145449 1.084200 32 H 9.122138 8.188259 3.866719 3.396089 2.151473 33 H 7.203614 6.114823 3.396161 3.873667 3.395110 34 H 6.377144 5.382135 7.852902 8.842690 9.199803 35 H 6.271857 5.151754 8.220235 9.322330 9.611218 36 H 4.921841 4.010238 7.600873 8.770639 9.301765 37 H 6.908084 5.714392 4.205864 4.790527 4.614520 38 H 7.347348 6.030791 5.101873 5.758221 5.390420 39 H 8.321646 7.036780 5.890198 6.332663 5.889714 16 17 18 19 20 16 C 0.000000 17 C 1.383347 0.000000 18 C 8.300849 7.177370 0.000000 19 O 5.714167 4.717961 3.177052 0.000000 20 C 5.448871 4.593142 4.262007 3.980252 0.000000 21 N 5.639984 4.629328 3.225361 2.951166 1.170801 22 C 4.519620 3.677382 4.518224 1.393203 4.198070 23 H 4.575374 3.441508 5.745494 4.890151 2.914013 24 H 6.833234 5.611750 7.047439 6.670235 5.862877 25 H 8.396541 7.327626 8.315553 8.537437 6.690219 26 H 9.266836 8.225198 7.764669 8.702031 6.109233 27 H 8.806505 7.715400 5.664649 7.093976 4.426293 28 H 7.325761 6.105246 3.548909 4.679702 3.021951 29 H 3.867419 3.401090 7.359586 6.188677 3.429388 30 H 3.397874 3.874003 9.248153 7.553997 5.228141 31 H 2.148395 3.385103 9.873386 7.483490 6.433297 32 H 1.083443 2.140491 8.849497 6.030755 6.325495 33 H 2.153241 1.083011 6.863228 4.214615 4.953780 34 H 8.638119 7.627894 1.094855 3.486512 4.479993 35 H 8.865222 7.703354 1.094740 3.451365 5.248040 36 H 8.778410 7.616362 1.095696 4.075774 4.280004 37 H 3.797260 3.032106 4.823088 2.080459 3.464976 38 H 4.228357 3.281789 5.103547 2.065025 4.762994 39 H 4.888018 4.302086 5.111924 2.046522 5.017639 21 22 23 24 25 21 N 0.000000 22 C 3.434974 0.000000 23 H 3.136264 4.782469 0.000000 24 H 5.698604 6.794754 3.302547 0.000000 25 H 6.840983 8.752514 4.418587 2.475729 0.000000 26 H 6.422643 9.136909 4.847638 4.285574 2.475672 27 H 4.635132 7.751161 4.351607 4.954309 4.291450 28 H 2.665626 5.440507 3.209039 4.299136 4.960799 29 H 4.223837 5.721597 2.336039 5.225025 5.771918 30 H 6.050168 6.724956 4.666507 7.378271 7.958244 31 H 6.936300 6.318156 5.856082 8.334808 9.474255 32 H 6.404974 4.720911 5.536423 7.588818 9.295008 33 H 4.729651 3.154498 3.781937 5.503532 7.493673 34 H 3.548546 4.770320 6.409144 8.018393 9.217070 35 H 4.154941 4.841788 6.422642 7.327426 8.739257 36 H 3.400981 5.354343 5.688728 6.811659 7.795670 37 H 2.959226 1.101033 4.190378 6.643858 8.420006 38 H 4.024859 1.099980 4.670695 6.283944 8.417040 39 H 4.303021 1.096532 5.817382 7.862357 9.842624 26 27 28 29 30 26 H 0.000000 27 H 2.474469 0.000000 28 H 4.288308 2.475185 0.000000 29 H 5.954024 5.624389 5.054082 0.000000 30 H 8.252647 8.002946 7.418015 2.476682 0.000000 31 H 10.148082 9.798538 8.694336 4.282538 2.474029 32 H 10.267705 9.786696 8.178772 4.950787 4.290712 33 H 8.520796 7.957217 6.117268 4.285863 4.956850 34 H 8.511068 6.277463 4.325642 7.770849 9.491475 35 H 8.353630 6.376532 4.241253 8.189891 10.087467 36 H 7.013968 4.834009 2.998156 7.354388 9.403680 37 H 8.706525 7.355159 5.222958 4.790243 5.695416 38 H 9.095372 7.962778 5.659104 5.762820 6.783183 39 H 10.209333 8.757709 6.448181 6.543860 7.253442 31 32 33 34 35 31 H 0.000000 32 H 2.473801 0.000000 33 H 4.289889 2.483640 0.000000 34 H 10.085038 9.157094 7.372707 0.000000 35 H 10.566045 9.333095 7.251008 1.761910 0.000000 36 H 10.278791 9.422510 7.387045 1.762922 1.762882 37 H 5.437143 4.163585 2.826680 5.023669 5.354721 38 H 6.227538 4.349988 2.496298 5.530167 5.300472 39 H 6.562375 4.886576 3.779625 5.184008 5.362735 36 37 38 39 36 H 0.000000 37 H 5.529484 0.000000 38 H 5.881984 1.773721 0.000000 39 H 6.046678 1.774473 1.774106 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2869195 0.2153021 0.1513801 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2051.7020843439 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2051.6703123672 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46823278 A.U. after 5 cycles Convg = 0.6060D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14376939D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026412 -0.000011177 -0.000016933 2 16 0.000130430 0.000006556 -0.000041856 3 7 0.000046087 -0.000018592 -0.000071609 4 6 0.000036560 0.000034612 -0.000021922 5 6 0.000034740 0.000049746 -0.000032450 6 13 -0.000122438 -0.000065615 0.000027258 7 8 0.000029206 -0.000009063 0.000031490 8 6 0.000000238 -0.000010612 -0.000013727 9 6 -0.000021843 -0.000018631 -0.000011037 10 6 -0.000019229 -0.000027203 -0.000010676 11 6 0.000007809 -0.000027482 -0.000014663 12 6 0.000031991 -0.000018523 -0.000018804 13 6 0.000041642 0.000197953 0.000080603 14 6 0.000042257 0.000247882 0.000095027 15 6 0.000040692 0.000145204 -0.000005391 16 6 0.000033685 -0.000009062 -0.000125514 17 6 0.000031831 -0.000055616 -0.000137060 18 6 -0.000104858 0.000099116 -0.000026025 19 8 -0.000191896 -0.000179616 0.000035390 20 6 0.000089038 -0.000086930 0.000050618 21 7 0.000048738 -0.000078882 0.000045112 22 6 -0.000156863 -0.000190653 0.000152919 23 1 0.000003036 0.000006711 0.000002385 24 1 -0.000000372 -0.000000401 -0.000000998 25 1 -0.000003562 -0.000001556 -0.000000651 26 1 -0.000003229 -0.000002887 -0.000000622 27 1 0.000000770 -0.000002824 -0.000001183 28 1 0.000004410 -0.000001518 -0.000001901 29 1 0.000003537 0.000024994 0.000012953 30 1 0.000003999 0.000031607 0.000015447 31 1 0.000003513 0.000015519 0.000000730 32 1 0.000002831 -0.000007663 -0.000016993 33 1 0.000002729 -0.000014183 -0.000019028 34 1 -0.000012160 0.000008218 -0.000002970 35 1 -0.000012963 0.000010254 -0.000003589 36 1 -0.000003774 0.000012952 -0.000001955 37 1 -0.000004413 -0.000025174 0.000013670 38 1 -0.000019351 -0.000011276 0.000009923 39 1 -0.000019231 -0.000016186 0.000024032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247882 RMS 0.000062452 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000091 Magnitude of corrector gradient = 0.0006762038 Magnitude of analytic gradient = 0.0006755214 Magnitude of difference = 0.0000055337 Angle between gradients (degrees)= 0.4655 Pt114 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 73 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17245 NET REACTION COORDINATE UP TO THIS POINT = 12.57992 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.895215 -1.400868 -0.632080 2 16 0 1.232955 -0.024141 -1.578531 3 7 0 -0.440468 -0.020202 -1.309077 4 6 0 -0.957942 -0.743178 -0.387493 5 6 0 -2.387915 -0.729860 -0.111066 6 13 0 1.172839 2.474689 0.442854 7 8 0 1.760042 1.220066 -0.862563 8 6 0 1.825744 -2.654041 -1.233968 9 6 0 2.323568 -3.755271 -0.553005 10 6 0 2.890764 -3.591567 0.706897 11 6 0 2.962746 -2.331897 1.288937 12 6 0 2.464097 -1.220959 0.620283 13 6 0 -2.865625 -1.506850 0.946085 14 6 0 -4.221720 -1.524809 1.236637 15 6 0 -5.098973 -0.763020 0.474871 16 6 0 -4.625451 0.021939 -0.574857 17 6 0 -3.274206 0.040809 -0.870475 18 6 0 2.819004 3.301655 1.065036 19 8 0 -0.064133 3.436464 -0.263099 20 6 0 -0.090725 0.495978 2.418104 21 7 0 0.395295 1.263957 1.680017 22 6 0 -1.409344 3.182914 -0.522336 23 1 0 -0.356345 -1.410901 0.235177 24 1 0 1.387917 -2.769436 -2.220371 25 1 0 2.275646 -4.737085 -1.008176 26 1 0 3.284111 -4.452408 1.234799 27 1 0 3.406210 -2.207836 2.269216 28 1 0 2.510709 -0.237720 1.067814 29 1 0 -2.168649 -2.076461 1.550895 30 1 0 -4.592104 -2.123568 2.059894 31 1 0 -6.159186 -0.774655 0.701389 32 1 0 -5.314615 0.619493 -1.159552 33 1 0 -2.886367 0.645963 -1.680622 34 1 0 2.629243 4.014569 1.874020 35 1 0 3.322152 3.850374 0.262410 36 1 0 3.530805 2.561148 1.446543 37 1 0 -1.855958 2.489378 0.206959 38 1 0 -1.547612 2.743511 -1.521200 39 1 0 -1.980994 4.118013 -0.486524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797146 0.000000 3 N 2.796423 1.694983 0.000000 4 C 2.938177 2.595307 1.280544 0.000000 5 C 4.366568 3.970163 2.394033 1.456507 0.000000 6 Al 4.086227 3.214617 3.449131 3.947705 4.822337 7 O 2.634518 1.529210 2.565129 3.386364 4.644622 8 C 1.391955 2.717811 3.475409 3.480923 4.766372 9 C 2.394359 4.020258 4.707683 4.457399 5.616626 10 C 2.753750 4.549510 5.283550 4.911573 6.059941 11 C 2.386786 4.066976 4.865745 4.550411 5.758134 12 C 1.387230 2.789779 3.687919 3.599199 4.931336 13 C 5.016716 5.036912 3.630051 2.449669 1.396241 14 C 6.397216 6.319071 4.800247 3.728403 2.410620 15 C 7.109913 6.697441 5.043403 4.229917 2.773852 16 C 6.674334 5.943938 4.249110 3.751150 2.405591 17 C 5.371981 4.562901 2.868129 2.492586 1.398622 18 C 5.084025 4.534856 5.224491 5.721524 6.689420 19 O 5.232110 3.922829 3.631011 4.275954 4.772980 20 C 4.104341 4.242140 3.778974 3.187311 3.629940 21 N 3.833646 3.602639 3.358905 3.183463 3.863877 22 C 5.651832 4.287481 3.437678 3.954257 4.054201 23 H 2.412832 2.781818 2.079865 1.093384 2.170479 24 H 2.157081 2.823582 3.425162 3.601141 4.781835 25 H 3.378834 4.860489 5.451312 5.176160 6.213812 26 H 3.837469 5.633082 6.323626 5.863892 6.916690 27 H 3.369247 4.929170 5.690945 5.314992 6.435996 28 H 2.149741 2.946424 3.795573 3.795385 5.062458 29 H 4.662274 5.057295 3.923550 2.645902 2.150238 30 H 7.060760 7.181716 5.745449 4.593725 3.393219 31 H 8.188019 7.772069 6.108593 5.314093 3.858053 32 H 7.506113 6.592457 4.918219 4.629638 3.389048 33 H 5.305892 4.174719 2.562078 2.705683 2.145892 34 H 6.012179 5.493715 5.986202 6.373264 7.184849 35 H 5.514690 4.771339 5.622121 6.312076 7.329591 36 H 4.763758 4.595096 5.479764 5.867803 6.948966 37 H 5.468939 4.364302 3.255759 3.407231 3.278356 38 H 5.460721 3.923613 2.984774 3.713490 3.841732 39 H 6.745682 5.355314 4.491618 4.968664 4.879388 6 7 8 9 10 6 Al 0.000000 7 O 1.903418 0.000000 8 C 5.435245 3.892424 0.000000 9 C 6.413136 5.016709 1.387172 0.000000 10 C 6.310344 5.185899 2.404201 1.391353 0.000000 11 C 5.198355 4.323412 2.785965 2.413978 1.389504 12 C 3.918755 2.941620 2.428882 2.796264 2.410255 13 C 5.693425 5.666046 5.298833 5.850675 6.126930 14 C 6.762199 6.908144 6.629546 7.142729 7.425601 15 C 7.058286 7.264120 7.378875 8.068718 8.478821 16 C 6.377451 6.503291 7.015213 7.909276 8.437642 17 C 5.236871 5.170529 5.779605 6.770974 7.327286 18 C 1.944439 3.028209 6.460828 7.256977 6.902892 19 O 1.718569 2.932472 6.450463 7.583285 7.685410 20 C 3.068144 3.835677 5.189712 5.720963 5.340930 21 N 1.897635 2.886030 5.088045 5.822136 5.545308 22 C 2.846197 3.743465 6.711353 7.878704 8.117606 23 H 4.180830 3.550509 2.909518 3.646811 3.939739 24 H 5.885565 4.230632 1.085357 2.151145 3.391658 25 H 7.438505 5.981196 2.143004 1.083253 2.152222 26 H 7.284869 6.236880 3.384637 2.145900 1.083720 27 H 5.499962 4.926299 3.869014 3.395821 2.149706 28 H 3.088306 2.532784 3.406756 3.877530 3.394553 29 H 5.753804 5.668022 4.903492 5.236870 5.348414 30 H 7.549394 7.750509 7.233236 7.570747 7.744607 31 H 8.023943 8.314988 8.428333 9.078253 9.478218 32 H 6.935165 7.106312 7.855335 8.823168 9.409830 33 H 4.932600 4.752677 5.770054 6.912728 7.551964 34 H 2.557456 4.006700 7.401051 8.145815 7.699603 35 H 2.558245 3.259490 6.840015 7.714137 7.467674 36 H 2.564151 3.204071 6.106600 6.734446 6.229978 37 H 3.038005 3.978754 6.487369 7.552590 7.730407 38 H 3.366099 3.700711 6.371468 7.626113 8.049647 39 H 3.675720 4.747089 7.804527 8.973420 9.197603 11 12 13 14 15 11 C 0.000000 12 C 1.389220 0.000000 13 C 5.896453 5.347319 0.000000 14 C 7.229846 6.721039 1.386988 0.000000 15 C 8.253204 7.578316 2.400660 1.389310 0.000000 16 C 8.160576 7.296221 2.783424 2.415976 1.393670 17 C 7.013727 6.061562 2.421173 2.790853 2.405383 18 C 5.639832 4.558267 7.446535 8.537915 8.919878 19 O 6.696627 5.372514 5.809203 6.644469 6.597718 20 C 4.312260 3.564709 3.725350 4.748112 5.517588 21 N 4.435641 3.402614 4.341616 5.412081 5.978962 22 C 7.266981 5.975217 5.125515 5.759001 5.493467 23 H 3.602084 2.852941 2.609806 3.994625 4.792674 24 H 3.871275 3.409584 5.450981 6.705821 7.305462 25 H 3.396140 3.879502 6.378575 7.587732 8.507504 26 H 2.145407 3.390032 6.824875 8.056572 9.190493 27 H 1.083050 2.140206 6.448098 7.727746 8.811657 28 H 2.153790 1.081303 5.525440 6.856435 7.650803 29 H 5.144422 4.802109 1.084448 2.148995 3.386702 30 H 7.596942 7.257902 2.145143 1.083258 2.149489 31 H 9.272532 8.635205 3.382828 2.145459 1.084203 32 H 9.122527 8.189227 3.866858 3.396199 2.151553 33 H 7.204031 6.116129 3.396267 3.873734 3.395145 34 H 6.382099 5.386083 7.844789 8.833270 9.192839 35 H 6.277214 5.155847 8.213152 9.314061 9.604369 36 H 4.928430 4.015582 7.596933 8.765885 9.298780 37 H 6.901831 5.709668 4.187550 4.771872 4.600763 38 H 7.348467 6.032975 5.088245 5.742393 5.375149 39 H 8.318303 7.034804 5.871459 6.311226 5.871163 16 17 18 19 20 16 C 0.000000 17 C 1.383332 0.000000 18 C 8.298535 7.176805 0.000000 19 O 5.706294 4.712107 3.177199 0.000000 20 C 5.454014 4.599618 4.262527 3.979449 0.000000 21 N 5.642247 4.633178 3.225644 2.950688 1.170803 22 C 4.509752 3.670387 4.518050 1.393228 4.195779 23 H 4.575418 3.441488 5.742794 4.881661 2.910655 24 H 6.830818 5.608484 7.049826 6.667275 5.862147 25 H 8.394118 7.324486 8.319543 8.534437 6.687605 26 H 9.265841 8.223910 7.769854 8.699928 6.105429 27 H 8.807282 7.716348 5.670040 7.093238 4.422820 28 H 7.327385 6.107355 3.552777 4.679826 3.021433 29 H 3.867555 3.401194 7.350977 6.173484 3.418664 30 H 3.397974 3.874072 9.238360 7.537425 5.220416 31 H 2.148421 3.385091 9.866936 7.470839 6.433338 32 H 1.083460 2.140493 8.848646 6.025489 6.332764 33 H 2.153261 1.083037 6.866047 4.214413 4.963635 34 H 8.635315 7.627171 1.094856 3.486510 4.480484 35 H 8.861282 7.701180 1.094743 3.451726 5.248498 36 H 8.778277 7.617668 1.095700 4.075860 4.280694 37 H 3.790723 3.027835 4.821966 2.080519 3.461048 38 H 4.216113 3.272488 5.105632 2.064876 4.763617 39 H 4.876348 4.294579 5.110162 2.046651 5.012895 21 22 23 24 25 21 N 0.000000 22 C 3.433580 0.000000 23 H 3.131675 4.773444 0.000000 24 H 5.697945 6.792530 3.304206 0.000000 25 H 6.839196 8.748804 4.420045 2.475707 0.000000 26 H 6.420304 9.133136 4.847982 4.285574 2.475678 27 H 4.633153 7.748710 4.350774 4.954321 4.291454 28 H 2.665484 5.440232 3.207746 4.299117 4.960774 29 H 4.212941 5.704021 2.336350 5.229896 5.777501 30 H 6.041008 6.704969 4.666813 7.382307 7.963009 31 H 6.933604 6.302448 5.856204 8.335142 9.474695 32 H 6.409489 4.714692 5.536444 7.585124 9.291281 33 H 4.737628 3.155843 3.781797 5.497798 7.488376 34 H 3.548807 4.769104 6.405877 8.020452 9.220821 35 H 4.155197 4.842353 6.419743 7.329895 8.743799 36 H 3.401270 5.354264 5.688103 6.815669 7.801620 37 H 2.956298 1.101057 4.178733 6.638507 8.412400 38 H 4.026383 1.099965 4.665096 6.284804 8.416639 39 H 4.299567 1.096575 5.807686 7.860835 9.838895 26 27 28 29 30 26 H 0.000000 27 H 2.474476 0.000000 28 H 4.288313 2.475206 0.000000 29 H 5.956310 5.622481 5.050814 0.000000 30 H 8.254637 8.001496 7.415564 2.476779 0.000000 31 H 10.148214 9.798412 8.694231 4.282609 2.474034 32 H 10.266216 9.787902 8.181178 4.950938 4.290831 33 H 8.518678 7.958764 6.120722 4.285956 4.956944 34 H 8.516288 6.283167 4.329663 7.760465 9.479405 35 H 8.359616 6.382496 4.244954 8.181471 10.077420 36 H 7.021087 4.841025 3.002947 7.348611 9.397043 37 H 8.698572 7.348955 5.219762 4.769783 5.674428 38 H 9.095182 7.963884 5.662217 5.749399 6.766212 39 H 10.204724 8.753995 6.446997 6.523634 7.229071 31 32 33 34 35 31 H 0.000000 32 H 2.473873 0.000000 33 H 4.289927 2.483667 0.000000 34 H 10.077113 9.156090 7.375970 0.000000 35 H 10.558379 9.330291 7.251851 1.761923 0.000000 36 H 10.275152 9.423546 7.391021 1.762948 1.762899 37 H 5.423665 4.162467 2.832470 5.022183 5.354270 38 H 6.211603 4.339650 2.493470 5.530752 5.302925 39 H 6.542677 4.879102 3.781627 5.180458 5.362452 36 37 38 39 36 H 0.000000 37 H 5.528013 0.000000 38 H 5.884817 1.773751 0.000000 39 H 6.044874 1.774543 1.774156 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2871795 0.2152837 0.1514975 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2051.9853846740 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2051.9535873438 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46826670 A.U. after 9 cycles Convg = 0.7364D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14373232D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025057 -0.000010416 -0.000017025 2 16 0.000126842 0.000007565 -0.000038157 3 7 0.000044585 -0.000023894 -0.000064667 4 6 0.000038287 0.000034725 -0.000018880 5 6 0.000021980 0.000043543 -0.000021740 6 13 -0.000122556 -0.000061295 0.000027348 7 8 0.000026715 -0.000009052 0.000032928 8 6 -0.000002472 -0.000010697 -0.000012897 9 6 -0.000023435 -0.000019280 -0.000011337 10 6 -0.000018130 -0.000027045 -0.000011744 11 6 0.000010326 -0.000027522 -0.000016439 12 6 0.000034055 -0.000019567 -0.000019236 13 6 0.000049509 0.000207291 0.000066538 14 6 0.000031489 0.000251668 0.000090264 15 6 0.000053523 0.000147857 -0.000017520 16 6 0.000021817 -0.000025460 -0.000108180 17 6 0.000041620 -0.000062894 -0.000130846 18 6 -0.000102963 0.000093102 -0.000024718 19 8 -0.000197493 -0.000182616 0.000033974 20 6 0.000086426 -0.000079085 0.000041572 21 7 0.000044695 -0.000078516 0.000048627 22 6 -0.000154975 -0.000185165 0.000154705 23 1 0.000000881 0.000008164 -0.000003253 24 1 -0.000000828 -0.000000416 -0.000000970 25 1 -0.000003909 -0.000001112 -0.000000486 26 1 -0.000003186 -0.000002557 -0.000000885 27 1 0.000001052 -0.000002817 -0.000001480 28 1 0.000004568 -0.000002030 -0.000002267 29 1 0.000002400 0.000037438 0.000005464 30 1 0.000009464 0.000044676 -0.000002520 31 1 0.000004522 0.000016507 -0.000001476 32 1 0.000007033 -0.000016169 -0.000007798 33 1 -0.000000767 -0.000025972 -0.000002249 34 1 -0.000011809 0.000006654 -0.000003476 35 1 -0.000014088 0.000008153 -0.000001771 36 1 -0.000007694 0.000016514 -0.000003716 37 1 0.000003317 -0.000008359 -0.000000272 38 1 -0.000021647 -0.000009217 0.000021433 39 1 -0.000004210 -0.000032705 0.000023151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251668 RMS 0.000062113 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000002264 Current lowest Hessian eigenvalue = 0.0000130867 Pt115 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.895210 -1.400872 -0.632082 2 16 0 1.232948 -0.024141 -1.578521 3 7 0 -0.440468 -0.020208 -1.309055 4 6 0 -0.957942 -0.743189 -0.387484 5 6 0 -2.387911 -0.729855 -0.111046 6 13 0 1.172841 2.474688 0.442863 7 8 0 1.760032 1.220058 -0.862543 8 6 0 1.825705 -2.654046 -1.233962 9 6 0 2.323536 -3.755279 -0.553009 10 6 0 2.890775 -3.591575 0.706874 11 6 0 2.962788 -2.331904 1.288908 12 6 0 2.464129 -1.220965 0.620265 13 6 0 -2.865608 -1.506771 0.946117 14 6 0 -4.221707 -1.524755 1.236632 15 6 0 -5.098971 -0.763049 0.474834 16 6 0 -4.625453 0.021871 -0.574874 17 6 0 -3.274204 0.040759 -0.870462 18 6 0 2.818992 3.301635 1.065054 19 8 0 -0.064102 3.436436 -0.263130 20 6 0 -0.090794 0.495996 2.418058 21 7 0 0.395279 1.263988 1.680027 22 6 0 -1.409315 3.182974 -0.522322 23 1 0 -0.356351 -1.410953 0.235131 24 1 0 1.387846 -2.769440 -2.220351 25 1 0 2.275585 -4.737094 -1.008173 26 1 0 3.284129 -4.452417 1.234767 27 1 0 3.406283 -2.207844 2.269173 28 1 0 2.510763 -0.237724 1.067789 29 1 0 -2.168589 -2.076237 1.550986 30 1 0 -4.592085 -2.123458 2.059889 31 1 0 -6.159188 -0.774705 0.701323 32 1 0 -5.314624 0.619383 -1.159571 33 1 0 -2.886352 0.645896 -1.680580 34 1 0 2.629228 4.014548 1.874036 35 1 0 3.322150 3.850346 0.262433 36 1 0 3.530778 2.561129 1.446566 37 1 0 -1.856044 2.489770 0.207162 38 1 0 -1.547649 2.743266 -1.521023 39 1 0 -1.980801 4.118143 -0.486826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797144 0.000000 3 N 2.796412 1.694978 0.000000 4 C 2.938171 2.595303 1.280536 0.000000 5 C 4.366563 3.970156 2.394026 1.456506 0.000000 6 Al 4.086232 3.214615 3.449128 3.947713 4.822330 7 O 2.634513 1.529206 2.565118 3.386355 4.644603 8 C 1.391954 2.717809 3.475382 3.480889 4.766341 9 C 2.394357 4.020255 4.707662 4.457374 5.616605 10 C 2.753749 4.549506 5.283542 4.911572 6.059947 11 C 2.386786 4.066973 4.865748 4.550432 5.758161 12 C 1.387230 2.789777 3.687923 3.599221 4.931359 13 C 5.016704 5.036879 3.630010 2.449641 1.396204 14 C 6.397195 6.319033 4.800203 3.728372 2.410583 15 C 7.109898 6.697421 5.043384 4.229907 2.773843 16 C 6.674318 5.943929 4.249105 3.751143 2.405581 17 C 5.371961 4.562891 2.868125 2.492572 1.398597 18 C 5.084015 4.534844 5.224472 5.721511 6.689392 19 O 5.232072 3.922777 3.630977 4.275941 4.772965 20 C 4.104348 4.242108 3.778904 3.187254 3.629852 21 N 3.833682 3.602651 3.358905 3.183483 3.863871 22 C 5.651865 4.287505 3.437730 3.954324 4.054261 23 H 2.412817 2.781808 2.079846 1.093376 2.170477 24 H 2.157081 2.823581 3.425124 3.601085 4.781780 25 H 3.378832 4.860486 5.451284 5.176121 6.213775 26 H 3.837467 5.633078 6.323617 5.863893 6.916699 27 H 3.369247 4.929167 5.690954 5.315025 6.436037 28 H 2.149739 2.946419 3.795585 3.795422 5.062495 29 H 4.662228 5.057210 3.923455 2.645818 2.150163 30 H 7.060725 7.181656 5.745379 4.593668 3.393151 31 H 8.188002 7.772046 6.108571 5.314081 3.858041 32 H 7.506090 6.592446 4.918213 4.629622 3.389026 33 H 5.305841 4.174686 2.562045 2.705628 2.145826 34 H 6.012169 5.493701 5.986180 6.373250 7.184816 35 H 5.514672 4.771323 5.622104 6.312063 7.329565 36 H 4.763750 4.595083 5.479739 5.867781 6.948929 37 H 5.469308 4.364663 3.256188 3.407670 3.278737 38 H 5.460529 3.923464 2.984555 3.713224 3.841437 39 H 6.745671 5.355230 4.491618 4.968768 4.879552 6 7 8 9 10 6 Al 0.000000 7 O 1.903411 0.000000 8 C 5.435245 3.892422 0.000000 9 C 6.413139 5.016705 1.387172 0.000000 10 C 6.310352 5.185891 2.404200 1.391353 0.000000 11 C 5.198369 4.323402 2.785966 2.413979 1.389503 12 C 3.918769 2.941610 2.428881 2.796262 2.410253 13 C 5.693360 5.665985 5.298811 5.850673 6.126956 14 C 6.762156 6.908091 6.629503 7.142706 7.425616 15 C 7.058299 7.264104 7.378820 8.068675 8.478823 16 C 6.377484 6.503293 7.015153 7.909222 8.437627 17 C 5.236892 5.170526 5.779548 6.770921 7.327264 18 C 1.944422 3.028199 6.460823 7.256971 6.902882 19 O 1.718549 2.932420 6.450415 7.583245 7.685385 20 C 3.068126 3.835645 5.189700 5.720976 5.340987 21 N 1.897623 2.886025 5.088069 5.822170 5.545360 22 C 2.846187 3.743467 6.711378 7.878736 8.117648 23 H 4.180884 3.550519 2.909447 3.646755 3.939730 24 H 5.885560 4.230634 1.085357 2.151145 3.391659 25 H 7.438505 5.981193 2.143003 1.083252 2.152222 26 H 7.284878 6.236871 3.384636 2.145899 1.083720 27 H 5.499980 4.926287 3.869015 3.395821 2.149706 28 H 3.088325 2.532767 3.406754 3.877528 3.394552 29 H 5.753608 5.667870 4.903487 5.236904 5.348452 30 H 7.549311 7.750426 7.233188 7.570726 7.744625 31 H 8.023964 8.314974 8.428271 9.078203 9.478218 32 H 6.935211 7.106320 7.855264 8.823099 9.409801 33 H 4.932600 4.752655 5.769971 6.912647 7.551907 34 H 2.557438 4.006687 7.401043 8.145808 7.699595 35 H 2.558226 3.259478 6.840005 7.714124 7.467650 36 H 2.564129 3.204060 6.106600 6.734444 6.229969 37 H 3.038079 3.979000 6.487754 7.552971 7.730766 38 H 3.366013 3.700609 6.371256 7.625891 8.049431 39 H 3.675693 4.746987 7.804501 8.973431 9.197658 11 12 13 14 15 11 C 0.000000 12 C 1.389219 0.000000 13 C 5.896486 5.347332 0.000000 14 C 7.229882 6.721056 1.386984 0.000000 15 C 8.253241 7.578345 2.400654 1.389289 0.000000 16 C 8.160597 7.296243 2.783382 2.415909 1.393631 17 C 7.013735 6.061574 2.421107 2.790778 2.405349 18 C 5.639818 4.558254 7.446448 8.537852 8.919874 19 O 6.696614 5.372497 5.809131 6.644424 6.597740 20 C 4.312350 3.564779 3.725222 4.748014 5.517531 21 N 4.435710 3.402679 4.341556 5.412046 5.978976 22 C 7.267030 5.975262 5.125506 5.759008 5.493540 23 H 3.602121 2.852986 2.609799 3.994613 4.792670 24 H 3.871276 3.409584 5.450938 6.705748 7.305369 25 H 3.396140 3.879500 6.378566 7.587692 8.507433 26 H 2.145406 3.390029 6.824911 8.056599 9.190501 27 H 1.083050 2.140206 6.448146 7.727805 8.811721 28 H 2.153790 1.081302 5.525455 6.856464 7.650857 29 H 5.144423 4.802063 1.084433 2.149010 3.386695 30 H 7.596971 7.257904 2.145115 1.083227 2.149429 31 H 9.272571 8.635236 3.382826 2.145452 1.084201 32 H 9.122538 8.189243 3.866799 3.396113 2.151489 33 H 7.203999 6.116102 3.396166 3.873632 3.395088 34 H 6.382091 5.386074 7.844693 8.833202 9.192837 35 H 6.277182 5.155817 8.213067 9.313997 9.604364 36 H 4.928412 4.015564 7.596842 8.765816 9.298763 37 H 6.902163 5.710000 4.187793 4.772061 4.600984 38 H 7.348273 6.032794 5.087889 5.742059 5.374903 39 H 8.318378 7.034851 5.871615 6.311438 5.871440 16 17 18 19 20 16 C 0.000000 17 C 1.383331 0.000000 18 C 8.298552 7.176808 0.000000 19 O 5.706344 4.712136 3.177180 0.000000 20 C 5.453950 4.599533 4.262521 3.979406 0.000000 21 N 5.642267 4.633183 3.225613 2.950664 1.170799 22 C 4.509864 3.670494 4.518011 1.393205 4.195734 23 H 4.575405 3.441464 5.742827 4.881686 2.910695 24 H 6.830723 5.608398 7.049824 6.667216 5.862106 25 H 8.394035 7.324412 8.319539 8.534390 6.687603 26 H 9.265827 8.223889 7.769844 8.699905 6.105496 27 H 8.807327 7.716374 5.670024 7.093238 4.422948 28 H 7.327435 6.107390 3.552756 4.679821 3.021535 29 H 3.867495 3.401098 7.350755 6.173285 3.418395 30 H 3.397871 3.873966 9.238257 7.537339 5.220292 31 H 2.148384 3.385058 9.866942 7.470873 6.433293 32 H 1.083443 2.140492 8.848680 6.025560 6.332697 33 H 2.153245 1.083010 6.866033 4.214425 4.963512 34 H 8.635335 7.627173 1.094854 3.486505 4.480479 35 H 8.861303 7.701187 1.094739 3.451701 5.248483 36 H 8.778277 7.617654 1.095691 4.075829 4.280696 37 H 3.791006 3.028218 4.821936 2.080483 3.461113 38 H 4.215930 3.272272 5.105598 2.064871 4.763299 39 H 4.876615 4.294778 5.110091 2.046582 5.013026 21 22 23 24 25 21 N 0.000000 22 C 3.433571 0.000000 23 H 3.131770 4.773536 0.000000 24 H 5.697954 6.792544 3.304104 0.000000 25 H 6.839222 8.748830 4.419966 2.475706 0.000000 26 H 6.420358 9.133180 4.847976 4.285574 2.475678 27 H 4.633234 7.748765 4.350836 4.954322 4.291454 28 H 2.665567 5.440280 3.207823 4.299115 4.960771 29 H 4.212739 5.703894 2.336297 5.229890 5.777555 30 H 6.040934 6.704929 4.666782 7.382230 7.962976 31 H 6.933625 6.302525 5.856199 8.335038 9.474613 32 H 6.409510 4.714820 5.536419 7.585017 9.291181 33 H 4.737596 3.155942 3.781731 5.497694 7.488278 34 H 3.548767 4.769054 6.405915 8.020444 9.220815 35 H 4.155165 4.842312 6.419765 7.329892 8.743790 36 H 3.401240 5.354225 5.688126 6.815674 7.801623 37 H 2.956404 1.101021 4.179175 6.638895 8.412785 38 H 4.026159 1.099947 4.664848 6.284594 8.416408 39 H 4.299675 1.096538 5.807836 7.860769 9.838895 26 27 28 29 30 26 H 0.000000 27 H 2.474474 0.000000 28 H 4.288311 2.475208 0.000000 29 H 5.956372 5.622482 5.050737 0.000000 30 H 8.254673 8.001550 7.415572 2.476801 0.000000 31 H 10.148220 9.798483 8.694291 4.282615 2.473995 32 H 10.266186 9.787937 8.181225 4.950861 4.290707 33 H 8.518620 7.958746 6.120717 4.285816 4.956810 34 H 8.516282 6.283161 4.329652 7.760223 9.479294 35 H 8.359591 6.382457 4.244911 8.181257 10.077316 36 H 7.021077 4.841001 3.002913 7.348391 9.396937 37 H 8.698926 7.349255 5.220048 4.769902 5.674539 38 H 9.094961 7.963700 5.662063 5.748949 6.765836 39 H 10.204796 8.754103 6.447058 6.523671 7.229256 31 32 33 34 35 31 H 0.000000 32 H 2.473802 0.000000 33 H 4.289874 2.483678 0.000000 34 H 10.077125 9.156129 7.375957 0.000000 35 H 10.558384 9.330331 7.251848 1.761921 0.000000 36 H 10.275145 9.423559 7.390989 1.762937 1.762889 37 H 5.423839 4.162701 2.832839 5.022059 5.354243 38 H 6.211379 4.339542 2.493300 5.530722 5.302950 39 H 6.542978 4.879373 3.781742 5.180422 5.362312 36 37 38 39 36 H 0.000000 37 H 5.528025 0.000000 38 H 5.884741 1.773695 0.000000 39 H 6.044816 1.774481 1.774111 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2871806 0.2152847 0.1514978 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2051.9925429063 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2051.9607458166 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46826672 A.U. after 5 cycles Convg = 0.5319D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14371226D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025578 -0.000010763 -0.000016647 2 16 0.000127886 0.000006386 -0.000039844 3 7 0.000045420 -0.000018137 -0.000069619 4 6 0.000036144 0.000034266 -0.000020519 5 6 0.000034523 0.000049447 -0.000030271 6 13 -0.000120282 -0.000065119 0.000027751 7 8 0.000028752 -0.000009733 0.000032428 8 6 -0.000002130 -0.000010992 -0.000013155 9 6 -0.000023443 -0.000018978 -0.000011135 10 6 -0.000018250 -0.000027502 -0.000011884 11 6 0.000010190 -0.000027732 -0.000016215 12 6 0.000033490 -0.000018920 -0.000019565 13 6 0.000041920 0.000198830 0.000082102 14 6 0.000042078 0.000246969 0.000094625 15 6 0.000040244 0.000141281 -0.000006898 16 6 0.000032950 -0.000012682 -0.000125632 17 6 0.000031437 -0.000056317 -0.000135681 18 6 -0.000103292 0.000096335 -0.000024260 19 8 -0.000186864 -0.000177927 0.000032932 20 6 0.000083204 -0.000084920 0.000047786 21 7 0.000046766 -0.000075747 0.000044574 22 6 -0.000152527 -0.000184732 0.000149547 23 1 0.000003219 0.000006496 0.000002718 24 1 -0.000000713 -0.000000443 -0.000000866 25 1 -0.000003794 -0.000001582 -0.000000622 26 1 -0.000003071 -0.000002902 -0.000000771 27 1 0.000001113 -0.000002838 -0.000001388 28 1 0.000004613 -0.000001543 -0.000002011 29 1 0.000003783 0.000025382 0.000013572 30 1 0.000003987 0.000031703 0.000015269 31 1 0.000003369 0.000014980 0.000000474 32 1 0.000002780 -0.000008152 -0.000016965 33 1 0.000002824 -0.000014204 -0.000018762 34 1 -0.000011932 0.000007923 -0.000002794 35 1 -0.000012697 0.000009921 -0.000003341 36 1 -0.000003820 0.000012633 -0.000001823 37 1 -0.000005108 -0.000024698 0.000014815 38 1 -0.000019125 -0.000012061 0.000009326 39 1 -0.000019223 -0.000013929 0.000022747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246969 RMS 0.000061504 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000071 Magnitude of corrector gradient = 0.0006662680 Magnitude of analytic gradient = 0.0006652700 Magnitude of difference = 0.0000079861 Angle between gradients (degrees)= 0.6819 Pt115 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 74 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17245 NET REACTION COORDINATE UP TO THIS POINT = 12.75237 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.896188 -1.401291 -0.632720 2 16 0 1.234791 -0.024048 -1.579094 3 7 0 -0.438977 -0.020821 -1.311351 4 6 0 -0.956541 -0.741829 -0.388222 5 6 0 -2.386575 -0.727917 -0.112204 6 13 0 1.170790 2.473579 0.443338 7 8 0 1.760868 1.219776 -0.861600 8 6 0 1.825603 -2.654476 -1.234462 9 6 0 2.322627 -3.756017 -0.553434 10 6 0 2.890082 -3.592640 0.706405 11 6 0 2.963198 -2.332970 1.288273 12 6 0 2.465425 -1.221693 0.619506 13 6 0 -2.864031 -1.499118 0.949303 14 6 0 -4.220061 -1.515278 1.240296 15 6 0 -5.097448 -0.757635 0.474552 16 6 0 -4.624182 0.021371 -0.579725 17 6 0 -3.273006 0.038568 -0.875684 18 6 0 2.815047 3.305304 1.064142 19 8 0 -0.069487 3.431344 -0.262176 20 6 0 -0.087617 0.492772 2.419881 21 7 0 0.396781 1.261482 1.681495 22 6 0 -1.415253 3.175887 -0.516618 23 1 0 -0.354970 -1.407866 0.236254 24 1 0 1.387479 -2.769659 -2.220758 25 1 0 2.273810 -4.737851 -1.008469 26 1 0 3.282723 -4.453755 1.234386 27 1 0 3.406828 -2.209151 2.268506 28 1 0 2.512915 -0.238424 1.066865 29 1 0 -2.166792 -2.065014 1.557306 30 1 0 -4.590285 -2.109200 2.067118 31 1 0 -6.157587 -0.767818 0.701493 32 1 0 -5.313448 0.615771 -1.167508 33 1 0 -2.885235 0.639272 -1.689171 34 1 0 2.623760 4.018189 1.872792 35 1 0 3.316339 3.854876 0.260938 36 1 0 3.528977 2.566901 1.445733 37 1 0 -1.857680 2.479792 0.212768 38 1 0 -1.556513 2.738556 -1.515937 39 1 0 -1.988549 4.109802 -0.476393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797183 0.000000 3 N 2.796289 1.695051 0.000000 4 C 2.938151 2.595250 1.280583 0.000000 5 C 4.366512 3.970074 2.393966 1.456494 0.000000 6 Al 4.086407 3.214416 3.448524 3.944095 4.817992 7 O 2.634519 1.529266 2.565283 3.384715 4.642885 8 C 1.391959 2.717900 3.474245 3.480613 4.765872 9 C 2.394341 4.020317 4.706653 4.457080 5.616106 10 C 2.753742 4.549543 5.283169 4.911399 6.059691 11 C 2.386787 4.066977 4.866095 4.550464 5.758264 12 C 1.387212 2.789741 3.688612 3.599394 4.931644 13 C 5.017176 5.036761 3.629987 2.449690 1.396249 14 C 6.397631 6.318871 4.800094 3.728385 2.410573 15 C 7.109943 6.697228 5.043183 4.229863 2.773806 16 C 6.673980 5.943767 4.248882 3.751098 2.405597 17 C 5.371480 4.562778 2.867935 2.492518 1.398629 18 C 5.086815 4.535250 5.224438 5.719574 6.686369 19 O 5.230253 3.921116 3.626945 4.268270 4.763490 20 C 4.103819 4.243543 3.782766 3.188215 3.631355 21 N 3.833298 3.603649 3.361535 3.182525 3.862917 22 C 5.650635 4.288493 3.435645 3.946568 4.043105 23 H 2.413063 2.781686 2.079912 1.093372 2.170523 24 H 2.157100 2.823725 3.423313 3.600654 4.781024 25 H 3.378819 4.860566 5.449892 5.175718 6.213054 26 H 3.837460 5.633116 6.323190 5.863668 6.916365 27 H 3.369241 4.929142 5.691606 5.315094 6.436252 28 H 2.149698 2.946295 3.796963 3.795764 5.063083 29 H 4.663105 5.057006 3.923425 2.645865 2.150208 30 H 7.061486 7.181520 5.745323 4.593745 3.393188 31 H 8.188083 7.771841 6.108358 5.314041 3.858008 32 H 7.505558 6.592284 4.917968 4.629579 3.389064 33 H 5.304903 4.174533 2.561767 2.705507 2.145855 34 H 6.014791 5.494036 5.986044 6.370911 7.181169 35 H 5.517494 4.771228 5.620989 6.309407 7.325602 36 H 4.767862 4.596290 5.481102 5.867790 6.948147 37 H 5.465270 4.363870 3.254031 3.398836 3.267221 38 H 5.462559 3.927767 2.984108 3.707396 3.830914 39 H 6.744462 5.356733 4.490030 4.960961 4.867708 6 7 8 9 10 6 Al 0.000000 7 O 1.903438 0.000000 8 C 5.435140 3.892692 0.000000 9 C 6.413123 5.016877 1.387164 0.000000 10 C 6.310641 5.185857 2.404212 1.391364 0.000000 11 C 5.198996 4.323142 2.785979 2.413975 1.389490 12 C 3.919458 2.941232 2.428876 2.796243 2.410244 13 C 5.684902 5.662283 5.300600 5.852626 6.127940 14 C 6.753325 6.904346 6.631158 7.144589 7.426615 15 C 7.052130 7.261677 7.378846 8.068740 8.478894 16 C 6.375083 6.502653 7.013457 7.907434 8.436787 17 C 5.236070 5.170623 5.777285 6.768591 7.326140 18 C 1.944414 3.028069 6.463866 7.260943 6.907622 19 O 1.718532 2.932668 6.447784 7.580580 7.683330 20 C 3.068209 3.835824 5.188430 5.718574 5.337910 21 N 1.897709 2.886140 5.087148 5.820575 5.543452 22 C 2.846467 3.746082 6.709067 7.875556 8.114472 23 H 4.175697 3.547754 2.910660 3.647869 3.940132 24 H 5.885228 4.231113 1.085356 2.151132 3.391666 25 H 7.438354 5.981471 2.142991 1.083253 2.152229 26 H 7.285189 6.236838 3.384644 2.145909 1.083720 27 H 5.500824 4.925879 3.869027 3.395826 2.149704 28 H 3.089506 2.531975 3.406731 3.877504 3.394547 29 H 5.742752 5.662814 4.907204 5.241145 5.350668 30 H 7.538469 7.745748 7.236116 7.574143 7.746484 31 H 8.017381 8.312383 8.428447 9.078447 9.478394 32 H 6.934813 7.106642 7.852710 8.820389 9.408517 33 H 4.935952 4.754801 5.766068 6.908711 7.549977 34 H 2.557397 4.006569 7.403820 8.149572 7.704291 35 H 2.558248 3.259346 6.843258 7.718572 7.472994 36 H 2.564088 3.203863 6.111277 6.740270 6.236564 37 H 3.037241 3.979421 6.482419 7.546346 7.723946 38 H 3.368554 3.706733 6.372028 7.625852 8.049538 39 H 3.674854 4.749607 7.802428 8.970133 9.193893 11 12 13 14 15 11 C 0.000000 12 C 1.389231 0.000000 13 C 5.896339 5.346852 0.000000 14 C 7.229809 6.720662 1.386995 0.000000 15 C 8.253353 7.578483 2.400695 1.389314 0.000000 16 C 8.160924 7.296978 2.783513 2.416005 1.393676 17 C 7.014068 6.062462 2.421222 2.790827 2.405341 18 C 5.644672 4.562197 7.439596 8.530052 8.914184 19 O 6.695401 5.371583 5.795396 6.629763 6.585644 20 C 4.309621 3.563532 3.720040 4.743499 5.517810 21 N 4.434097 3.401951 4.334733 5.405579 5.976629 22 C 7.264707 5.974040 5.109163 5.741142 5.478464 23 H 3.601778 2.852397 2.610010 3.994817 4.792774 24 H 3.871289 3.409584 5.453338 6.707971 7.305286 25 H 3.396134 3.879482 6.381196 7.590275 8.507461 26 H 2.145397 3.390026 6.825960 8.057695 9.190533 27 H 1.083049 2.140213 6.447334 7.727103 8.811803 28 H 2.153811 1.081297 5.524013 6.855173 7.651016 29 H 5.144024 4.800842 1.084457 2.149097 3.386789 30 H 7.596827 7.257154 2.145148 1.083257 2.149467 31 H 9.272687 8.635337 3.382856 2.145462 1.084205 32 H 9.122983 8.190272 3.866948 3.396231 2.151572 33 H 7.204413 6.117413 3.396278 3.873709 3.395134 34 H 6.387026 5.390006 7.836412 8.823672 9.185893 35 H 6.282481 5.159863 8.205856 9.305644 9.597536 36 H 4.934940 4.020851 7.592727 8.760935 9.295748 37 H 6.896394 5.705757 4.169767 4.753656 4.587545 38 H 7.349270 6.034872 5.073942 5.725941 5.359442 39 H 8.315237 7.033045 5.853124 6.290324 5.853332 16 17 18 19 20 16 C 0.000000 17 C 1.383316 0.000000 18 C 8.296304 7.176273 0.000000 19 O 5.698596 4.706363 3.177349 0.000000 20 C 5.458963 4.605839 4.263077 3.978563 0.000000 21 N 5.644560 4.637027 3.225887 2.950180 1.170799 22 C 4.500242 3.663734 4.517853 1.393228 4.193417 23 H 4.575447 3.441440 5.740068 4.873180 2.907254 24 H 6.828097 5.604952 7.052212 6.664175 5.861304 25 H 8.391442 7.321132 8.323521 8.531338 6.685008 26 H 9.264820 8.222587 7.775005 8.697804 6.101862 27 H 8.808222 7.717406 5.675378 7.092553 4.419779 28 H 7.329182 6.109591 3.556586 4.679995 3.021269 29 H 3.867644 3.401206 7.341815 6.157853 3.407238 30 H 3.397979 3.874044 9.228313 7.520695 5.212362 31 H 2.148410 3.385048 9.860527 7.458322 6.433232 32 H 1.083461 2.140497 8.847954 6.020482 6.339858 33 H 2.153278 1.083039 6.868893 4.214311 4.973172 34 H 8.632616 7.626490 1.094856 3.486554 4.481008 35 H 8.857446 7.699064 1.094741 3.452079 5.248970 36 H 8.778167 7.618951 1.095695 4.075925 4.281439 37 H 3.784893 3.024476 4.820859 2.080542 3.457270 38 H 4.203591 3.262853 5.107696 2.064732 4.763598 39 H 4.865440 4.287681 5.108327 2.046703 5.008477 21 22 23 24 25 21 N 0.000000 22 C 3.432216 0.000000 23 H 3.127183 4.764641 0.000000 24 H 5.697294 6.790355 3.305679 0.000000 25 H 6.837480 8.745190 4.421382 2.475683 0.000000 26 H 6.418139 9.129536 4.848352 4.285574 2.475684 27 H 4.631443 7.746484 4.350084 4.954334 4.291458 28 H 2.665617 5.440169 3.206599 4.299095 4.960748 29 H 4.201536 5.686212 2.336604 5.234800 5.783269 30 H 6.031669 6.684958 4.667100 7.386186 7.967736 31 H 6.930959 6.286997 5.856318 8.335162 9.474891 32 H 6.414084 4.708904 5.536439 7.581088 9.287252 33 H 4.745541 3.157553 3.781571 5.491765 7.482817 34 H 3.549008 4.767848 6.402590 8.022494 9.224552 35 H 4.155417 4.842890 6.416820 7.332379 8.748326 36 H 3.401522 5.354166 5.687412 6.819680 7.807557 37 H 2.953646 1.101041 4.168042 6.633991 8.405652 38 H 4.027490 1.099933 4.659044 6.285244 8.415792 39 H 4.296417 1.096578 5.798371 7.859221 9.835231 26 27 28 29 30 26 H 0.000000 27 H 2.474481 0.000000 28 H 4.288319 2.475234 0.000000 29 H 5.958823 5.620660 5.047437 0.000000 30 H 8.256792 8.000272 7.413215 2.476929 0.000000 31 H 10.148376 9.798520 8.694329 4.282706 2.474000 32 H 10.264665 9.789259 8.183767 4.951026 4.290832 33 H 8.516444 7.960325 6.124223 4.285899 4.956915 34 H 8.521480 6.288843 4.333654 7.749469 9.467053 35 H 8.365529 6.388344 4.248542 8.172539 10.067134 36 H 7.028152 4.847942 3.007619 7.342265 9.390125 37 H 8.691462 7.343520 5.217306 4.749588 5.653724 38 H 9.094604 7.964708 5.665115 5.735115 6.748540 39 H 10.200371 8.750641 6.446076 6.503541 7.205169 31 32 33 34 35 31 H 0.000000 32 H 2.473874 0.000000 33 H 4.289925 2.483728 0.000000 34 H 10.069253 9.155280 7.379274 0.000000 35 H 10.550766 9.327673 7.252762 1.761934 0.000000 36 H 10.271502 9.424671 7.394964 1.762962 1.762905 37 H 5.410640 4.161980 2.839147 5.020522 5.353844 38 H 6.195283 4.329224 2.490483 5.531332 5.305483 39 H 6.523761 4.872458 3.784106 5.176916 5.361948 36 37 38 39 36 H 0.000000 37 H 5.526650 0.000000 38 H 5.887544 1.773720 0.000000 39 H 6.043030 1.774542 1.774154 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2874413 0.2152658 0.1516148 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2052.2758280861 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2052.2440059369 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46830021 A.U. after 9 cycles Convg = 0.7482D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14359757D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024844 -0.000011255 -0.000016844 2 16 0.000124267 0.000006811 -0.000037412 3 7 0.000044904 -0.000022187 -0.000064305 4 6 0.000037113 0.000035482 -0.000017478 5 6 0.000022304 0.000044195 -0.000019000 6 13 -0.000121570 -0.000060647 0.000026691 7 8 0.000027272 -0.000009748 0.000033392 8 6 -0.000004340 -0.000010921 -0.000012380 9 6 -0.000024793 -0.000019295 -0.000011138 10 6 -0.000017221 -0.000027268 -0.000012754 11 6 0.000012428 -0.000028499 -0.000017733 12 6 0.000034096 -0.000018130 -0.000020567 13 6 0.000051579 0.000208973 0.000067899 14 6 0.000029818 0.000250500 0.000090085 15 6 0.000053576 0.000144076 -0.000019201 16 6 0.000021904 -0.000029010 -0.000106833 17 6 0.000041594 -0.000065901 -0.000127459 18 6 -0.000101292 0.000090820 -0.000022786 19 8 -0.000191419 -0.000179555 0.000031715 20 6 0.000079387 -0.000078692 0.000041036 21 7 0.000042113 -0.000074774 0.000047143 22 6 -0.000149732 -0.000180254 0.000150693 23 1 0.000000391 0.000007035 -0.000003619 24 1 -0.000000973 -0.000000349 -0.000000481 25 1 -0.000004050 -0.000001214 -0.000000444 26 1 -0.000003071 -0.000002564 -0.000001007 27 1 0.000001536 -0.000002905 -0.000001568 28 1 0.000004645 -0.000001805 -0.000002516 29 1 0.000001168 0.000038603 0.000004303 30 1 0.000009665 0.000045317 -0.000003744 31 1 0.000004517 0.000016046 -0.000001656 32 1 0.000007311 -0.000017237 -0.000007037 33 1 -0.000000854 -0.000025870 -0.000002349 34 1 -0.000011701 0.000006391 -0.000003232 35 1 -0.000014104 0.000007526 -0.000001498 36 1 -0.000007625 0.000015831 -0.000003424 37 1 0.000001776 -0.000009462 0.000002644 38 1 -0.000020562 -0.000010192 0.000020925 39 1 -0.000004901 -0.000029872 0.000021941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250500 RMS 0.000061163 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000003626 Current lowest Hessian eigenvalue = 0.0000122100 Pt116 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.896184 -1.401295 -0.632724 2 16 0 1.234786 -0.024049 -1.579088 3 7 0 -0.438973 -0.020813 -1.311326 4 6 0 -0.956541 -0.741844 -0.388227 5 6 0 -2.386567 -0.727907 -0.112183 6 13 0 1.170789 2.473575 0.443344 7 8 0 1.760864 1.219767 -0.861586 8 6 0 1.825570 -2.654482 -1.234457 9 6 0 2.322599 -3.756024 -0.553436 10 6 0 2.890091 -3.592645 0.706387 11 6 0 2.963234 -2.332974 1.288246 12 6 0 2.465449 -1.221696 0.619488 13 6 0 -2.864011 -1.499038 0.949331 14 6 0 -4.220045 -1.515227 1.240288 15 6 0 -5.097444 -0.757665 0.474519 16 6 0 -4.624181 0.021307 -0.579731 17 6 0 -3.273003 0.038522 -0.875664 18 6 0 2.815032 3.305281 1.064161 19 8 0 -0.069455 3.431325 -0.262202 20 6 0 -0.087697 0.492788 2.419836 21 7 0 0.396754 1.261511 1.681503 22 6 0 -1.415222 3.175936 -0.516598 23 1 0 -0.354985 -1.407957 0.236166 24 1 0 1.387419 -2.769665 -2.220740 25 1 0 2.273756 -4.737860 -1.008462 26 1 0 3.282739 -4.453760 1.234361 27 1 0 3.406893 -2.209155 2.268466 28 1 0 2.512958 -0.238424 1.066838 29 1 0 -2.166733 -2.064798 1.557384 30 1 0 -4.590262 -2.109100 2.067105 31 1 0 -6.157586 -0.767868 0.701431 32 1 0 -5.313455 0.615665 -1.167513 33 1 0 -2.885225 0.639207 -1.689127 34 1 0 2.623740 4.018167 1.872806 35 1 0 3.316332 3.854840 0.260960 36 1 0 3.528946 2.566879 1.445761 37 1 0 -1.857760 2.480178 0.212995 38 1 0 -1.556535 2.738276 -1.515746 39 1 0 -1.988367 4.109917 -0.476711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797181 0.000000 3 N 2.796281 1.695044 0.000000 4 C 2.938145 2.595244 1.280576 0.000000 5 C 4.366505 3.970066 2.393961 1.456492 0.000000 6 Al 4.086409 3.214413 3.448503 3.944105 4.817974 7 O 2.634513 1.529263 2.565265 3.384712 4.642868 8 C 1.391958 2.717899 3.474231 3.480579 4.765846 9 C 2.394340 4.020315 4.706642 4.457054 5.616088 10 C 2.753740 4.549539 5.283164 4.911398 6.059695 11 C 2.386786 4.066973 4.866095 4.550483 5.758282 12 C 1.387211 2.789736 3.688609 3.599412 4.931656 13 C 5.017161 5.036728 3.629949 2.449662 1.396212 14 C 6.397610 6.318835 4.800054 3.728357 2.410538 15 C 7.109928 6.697211 5.043169 4.229853 2.773799 16 C 6.673962 5.943759 4.248880 3.751088 2.405585 17 C 5.371460 4.562771 2.867934 2.492501 1.398601 18 C 5.086803 4.535238 5.224403 5.719565 6.686331 19 O 5.230224 3.921077 3.626908 4.268271 4.763478 20 C 4.103835 4.243522 3.782691 3.188170 3.631256 21 N 3.833337 3.603667 3.361521 3.182550 3.862896 22 C 5.650658 4.288512 3.435674 3.946627 4.043149 23 H 2.413043 2.781676 2.079894 1.093364 2.170516 24 H 2.157098 2.823724 3.423292 3.600599 4.780979 25 H 3.378817 4.860564 5.449877 5.175679 6.213023 26 H 3.837458 5.633111 6.323186 5.863669 6.916371 27 H 3.369241 4.929138 5.691611 5.315127 6.436285 28 H 2.149695 2.946286 3.796961 3.795796 5.063104 29 H 4.663057 5.056920 3.923331 2.645784 2.150129 30 H 7.061448 7.181459 5.745255 4.593689 3.393120 31 H 8.188065 7.771821 6.108341 5.314029 3.857998 32 H 7.505533 6.592275 4.917964 4.629559 3.389039 33 H 5.304857 4.174507 2.561739 2.705450 2.145790 34 H 6.014781 5.494022 5.986006 6.370902 7.181126 35 H 5.517468 4.771205 5.620950 6.309389 7.325562 36 H 4.767853 4.596280 5.481063 5.867772 6.948100 37 H 5.465635 4.364236 3.254453 3.399278 3.267596 38 H 5.462329 3.927585 2.983840 3.707091 3.830583 39 H 6.744445 5.356644 4.490004 4.961057 4.867852 6 7 8 9 10 6 Al 0.000000 7 O 1.903435 0.000000 8 C 5.435138 3.892689 0.000000 9 C 6.413123 5.016872 1.387163 0.000000 10 C 6.310643 5.185847 2.404211 1.391364 0.000000 11 C 5.199003 4.323129 2.785979 2.413975 1.389490 12 C 3.919464 2.941218 2.428876 2.796243 2.410243 13 C 5.684830 5.662225 5.300580 5.852624 6.127960 14 C 6.753277 6.904299 6.631118 7.144565 7.426625 15 C 7.052137 7.261667 7.378797 8.068698 8.478891 16 C 6.375106 6.502657 7.013402 7.907381 8.436767 17 C 5.236081 5.170624 5.777235 6.768542 7.326117 18 C 1.944398 3.028059 6.463859 7.260933 6.907607 19 O 1.718512 2.932629 6.447748 7.580549 7.683309 20 C 3.068196 3.835806 5.188426 5.718591 5.337968 21 N 1.897701 2.886146 5.087174 5.820608 5.543502 22 C 2.846445 3.746083 6.709086 7.875578 8.114500 23 H 4.175788 3.547790 2.910563 3.647786 3.940113 24 H 5.885222 4.231114 1.085356 2.151132 3.391665 25 H 7.438351 5.981467 2.142990 1.083252 2.152229 26 H 7.285191 6.236827 3.384642 2.145908 1.083719 27 H 5.500836 4.925865 3.869027 3.395825 2.149703 28 H 3.089515 2.531953 3.406729 3.877504 3.394548 29 H 5.742557 5.662667 4.907197 5.241174 5.350699 30 H 7.538384 7.745669 7.236066 7.574117 7.746493 31 H 8.017397 8.312375 8.428390 9.078398 9.478389 32 H 6.934848 7.106653 7.852645 8.820322 9.408483 33 H 4.935948 4.754788 5.765995 6.908638 7.549923 34 H 2.557380 4.006557 7.403811 8.149563 7.704281 35 H 2.558225 3.259325 6.843239 7.718549 7.472960 36 H 2.564069 3.203853 6.111275 6.740265 6.236550 37 H 3.037304 3.979673 6.482806 7.546723 7.724293 38 H 3.368441 3.706606 6.371781 7.625591 8.049280 39 H 3.674831 4.749509 7.802397 8.970137 9.193941 11 12 13 14 15 11 C 0.000000 12 C 1.389232 0.000000 13 C 5.896363 5.346855 0.000000 14 C 7.229835 6.720669 1.386992 0.000000 15 C 8.253381 7.578502 2.400689 1.389292 0.000000 16 C 8.160935 7.296989 2.783466 2.415933 1.393635 17 C 7.014068 6.062463 2.421151 2.790749 2.405306 18 C 5.644653 4.562178 7.439503 8.529984 8.914174 19 O 6.695389 5.371566 5.795329 6.629724 6.585671 20 C 4.309711 3.563603 3.719903 4.743391 5.517740 21 N 4.434162 3.402013 4.334662 5.405532 5.976629 22 C 7.264739 5.974067 5.109141 5.741140 5.478530 23 H 3.601820 2.852451 2.610002 3.994804 4.792767 24 H 3.871289 3.409583 5.453302 6.707905 7.305205 25 H 3.396133 3.879481 6.381189 7.590237 8.507396 26 H 2.145395 3.390025 6.825991 8.057716 9.190536 27 H 1.083049 2.140215 6.447373 7.727152 8.811857 28 H 2.153813 1.081297 5.524015 6.855190 7.651057 29 H 5.144018 4.800789 1.084439 2.149109 3.386777 30 H 7.596845 7.257145 2.145120 1.083223 2.149405 31 H 9.272717 8.635359 3.382855 2.145455 1.084202 32 H 9.122983 8.190277 3.866882 3.396138 2.151503 33 H 7.204379 6.117383 3.396175 3.873603 3.395075 34 H 6.387015 5.389993 7.836311 8.823600 9.185884 35 H 6.282439 5.159822 8.205761 9.305573 9.597523 36 H 4.934917 4.020828 7.592629 8.760860 9.295725 37 H 6.896708 5.706071 4.169999 4.753838 4.587764 38 H 7.349031 6.034646 5.073552 5.725582 5.359179 39 H 8.315304 7.033082 5.853267 6.290526 5.853593 16 17 18 19 20 16 C 0.000000 17 C 1.383314 0.000000 18 C 8.296311 7.176267 0.000000 19 O 5.698647 4.706396 3.177325 0.000000 20 C 5.458881 4.605741 4.263076 3.978525 0.000000 21 N 5.644562 4.637017 3.225861 2.950159 1.170796 22 C 4.500343 3.663829 4.517807 1.393208 4.193358 23 H 4.575426 3.441409 5.740140 4.873248 2.907351 24 H 6.828014 5.604879 7.052207 6.664130 5.861273 25 H 8.391366 7.321065 8.323513 8.531302 6.685011 26 H 9.264801 8.222563 7.774989 8.697785 6.101929 27 H 8.808254 7.717423 5.675355 7.092552 4.419906 28 H 7.329216 6.109611 3.556558 4.679985 3.021371 29 H 3.867576 3.401104 7.341594 6.157664 3.406972 30 H 3.397871 3.873932 9.228208 7.520617 5.212230 31 H 2.148372 3.385014 9.860528 7.458361 6.433174 32 H 1.083443 2.140495 8.847978 6.020554 6.339773 33 H 2.153260 1.083012 6.868878 4.214332 4.973045 34 H 8.632623 7.626483 1.094854 3.486537 4.481007 35 H 8.857454 7.699061 1.094737 3.452046 5.248958 36 H 8.778157 7.618931 1.095686 4.075891 4.281446 37 H 3.785175 3.024859 4.820816 2.080511 3.457309 38 H 4.203391 3.262612 5.107642 2.064726 4.763245 39 H 4.865682 4.287857 5.108265 2.046638 5.008608 21 22 23 24 25 21 N 0.000000 22 C 3.432191 0.000000 23 H 3.127326 4.764749 0.000000 24 H 5.697306 6.790366 3.305542 0.000000 25 H 6.837506 8.745208 4.421270 2.475682 0.000000 26 H 6.418190 9.129565 4.848334 4.285573 2.475684 27 H 4.631520 7.746521 4.350159 4.954334 4.291457 28 H 2.665696 5.440195 3.206699 4.299092 4.960747 29 H 4.201333 5.686076 2.336554 5.234793 5.783318 30 H 6.031587 6.684910 4.667067 7.386111 7.967700 31 H 6.930967 6.287067 5.856310 8.335069 9.474814 32 H 6.414087 4.709024 5.536406 7.580994 9.287158 33 H 4.745503 3.157646 3.781501 5.491676 7.482729 34 H 3.548974 4.767789 6.402673 8.022485 9.224543 35 H 4.155387 4.842841 6.416870 7.332367 8.748308 36 H 3.401497 5.354119 5.687474 6.819683 7.807555 37 H 2.953727 1.101011 4.168509 6.634388 8.406037 38 H 4.027229 1.099915 4.658773 6.285005 8.415525 39 H 4.296524 1.096544 5.798541 7.859149 9.835223 26 27 28 29 30 26 H 0.000000 27 H 2.474478 0.000000 28 H 4.288320 2.475240 0.000000 29 H 5.958878 5.620657 5.047353 0.000000 30 H 8.256818 8.000316 7.413211 2.476949 0.000000 31 H 10.148377 9.798580 8.694376 4.282709 2.473959 32 H 10.264630 9.789282 8.183797 4.950940 4.290701 33 H 8.516388 7.960305 6.124210 4.285756 4.956776 34 H 8.521470 6.288832 4.333639 7.749231 9.466942 35 H 8.365493 6.388295 4.248489 8.172321 10.067025 36 H 7.028136 4.847911 3.007581 7.342046 9.390016 37 H 8.691802 7.343799 5.217568 4.749700 5.653828 38 H 9.094341 7.964480 5.664914 5.734630 6.748139 39 H 10.200436 8.750743 6.446126 6.503573 7.205348 31 32 33 34 35 31 H 0.000000 32 H 2.473798 0.000000 33 H 4.289869 2.483735 0.000000 34 H 10.069257 9.155306 7.379257 0.000000 35 H 10.550762 9.327702 7.252754 1.761933 0.000000 36 H 10.271488 9.424675 7.394932 1.762952 1.762896 37 H 5.410812 4.162216 2.839529 5.020381 5.353805 38 H 6.195046 4.329110 2.490295 5.531284 5.305491 39 H 6.524048 4.872701 3.784196 5.176889 5.361815 36 37 38 39 36 H 0.000000 37 H 5.526647 0.000000 38 H 5.887445 1.773667 0.000000 39 H 6.042980 1.774487 1.774112 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2874426 0.2152670 0.1516152 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2052.2834922677 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2052.2516702876 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46830023 A.U. after 5 cycles Convg = 0.6151D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14356354D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024968 -0.000011060 -0.000016623 2 16 0.000125818 0.000006286 -0.000038699 3 7 0.000044905 -0.000017002 -0.000068236 4 6 0.000035475 0.000034263 -0.000019449 5 6 0.000034391 0.000049913 -0.000028766 6 13 -0.000118607 -0.000064735 0.000027917 7 8 0.000028616 -0.000010248 0.000032977 8 6 -0.000004072 -0.000011286 -0.000012653 9 6 -0.000024656 -0.000019303 -0.000011075 10 6 -0.000017398 -0.000027538 -0.000012820 11 6 0.000012131 -0.000027663 -0.000017549 12 6 0.000034341 -0.000018836 -0.000020349 13 6 0.000042666 0.000199914 0.000083604 14 6 0.000042051 0.000245982 0.000094181 15 6 0.000039831 0.000137627 -0.000007978 16 6 0.000032235 -0.000016038 -0.000125257 17 6 0.000031499 -0.000058235 -0.000133198 18 6 -0.000101950 0.000093298 -0.000022289 19 8 -0.000182087 -0.000175580 0.000030580 20 6 0.000077238 -0.000082925 0.000045308 21 7 0.000043405 -0.000073509 0.000043942 22 6 -0.000147980 -0.000180360 0.000147212 23 1 0.000003418 0.000006263 0.000003077 24 1 -0.000000990 -0.000000488 -0.000000793 25 1 -0.000003975 -0.000001599 -0.000000582 26 1 -0.000002927 -0.000002888 -0.000000878 27 1 0.000001399 -0.000002811 -0.000001568 28 1 0.000004708 -0.000001550 -0.000002113 29 1 0.000003582 0.000026501 0.000013139 30 1 0.000004009 0.000031744 0.000015178 31 1 0.000003244 0.000014481 0.000000280 32 1 0.000002685 -0.000008610 -0.000016914 33 1 0.000002842 -0.000014379 -0.000018375 34 1 -0.000011752 0.000007633 -0.000002644 35 1 -0.000012353 0.000009617 -0.000003173 36 1 -0.000003849 0.000012252 -0.000001611 37 1 -0.000005097 -0.000023812 0.000015658 38 1 -0.000018609 -0.000013075 0.000008921 39 1 -0.000019156 -0.000012242 0.000021619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245982 RMS 0.000060647 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000084 Magnitude of corrector gradient = 0.0006570533 Magnitude of analytic gradient = 0.0006559961 Magnitude of difference = 0.0000099587 Angle between gradients (degrees)= 0.8642 Pt116 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 75 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17245 NET REACTION COORDINATE UP TO THIS POINT = 12.92482 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.897148 -1.401726 -0.633370 2 16 0 1.236622 -0.023956 -1.579653 3 7 0 -0.437482 -0.021418 -1.313606 4 6 0 -0.955131 -0.740452 -0.388930 5 6 0 -2.385215 -0.725932 -0.113288 6 13 0 1.168744 2.472458 0.443832 7 8 0 1.761705 1.219467 -0.860614 8 6 0 1.825396 -2.654928 -1.234947 9 6 0 2.321634 -3.756779 -0.553867 10 6 0 2.889421 -3.593723 0.705876 11 6 0 2.963719 -2.334049 1.287553 12 6 0 2.466794 -1.222432 0.618692 13 6 0 -2.862393 -1.491234 0.952615 14 6 0 -4.218367 -1.505660 1.243995 15 6 0 -5.095917 -0.752321 0.474192 16 6 0 -4.622920 0.020666 -0.584635 17 6 0 -3.271806 0.036247 -0.880887 18 6 0 2.811092 3.308873 1.063316 19 8 0 -0.074767 3.426233 -0.261302 20 6 0 -0.084714 0.489602 2.421576 21 7 0 0.398168 1.259044 1.682965 22 6 0 -1.421090 3.168926 -0.510910 23 1 0 -0.353596 -1.404859 0.237292 24 1 0 1.386925 -2.769901 -2.221111 25 1 0 2.271878 -4.738637 -1.008749 26 1 0 3.281374 -4.455110 1.233923 27 1 0 3.407572 -2.210469 2.267715 28 1 0 2.515194 -0.239127 1.065861 29 1 0 -2.164840 -2.053216 1.563895 30 1 0 -4.588415 -2.094664 2.074404 31 1 0 -6.155989 -0.761105 0.701506 32 1 0 -5.312310 0.611814 -1.175546 33 1 0 -2.884104 0.632463 -1.697710 34 1 0 2.618280 4.021732 1.871627 35 1 0 3.310571 3.859266 0.259550 36 1 0 3.527100 2.572548 1.445015 37 1 0 -1.859459 2.470651 0.218825 38 1 0 -1.565365 2.733251 -1.510485 39 1 0 -1.995886 4.101739 -0.466693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797219 0.000000 3 N 2.796152 1.695114 0.000000 4 C 2.938117 2.595182 1.280623 0.000000 5 C 4.366442 3.969975 2.393902 1.456478 0.000000 6 Al 4.086592 3.214215 3.447893 3.940448 4.813595 7 O 2.634509 1.529324 2.565429 3.383042 4.641123 8 C 1.391963 2.717994 3.473065 3.480272 4.765332 9 C 2.394324 4.020380 4.705619 4.456750 5.615565 10 C 2.753732 4.549575 5.282798 4.911246 6.059459 11 C 2.386786 4.066973 4.866463 4.550553 5.758428 12 C 1.387192 2.789693 3.689313 3.599608 4.931967 13 C 5.017628 5.036587 3.629918 2.449707 1.396258 14 C 6.398033 6.318651 4.799936 3.728364 2.410527 15 C 7.109949 6.697002 5.042960 4.229802 2.773758 16 C 6.673594 5.943592 4.248654 3.751037 2.405598 17 C 5.370951 4.562655 2.867745 2.492442 1.398631 18 C 5.089576 4.535635 5.224350 5.717560 6.683237 19 O 5.228391 3.919387 3.622873 4.260587 4.754004 20 C 4.103364 4.244939 3.786446 3.188982 3.632542 21 N 3.833021 3.604688 3.364125 3.181533 3.861849 22 C 5.649474 4.289538 3.433672 3.938938 4.032066 23 H 2.413278 2.781542 2.079959 1.093360 2.170559 24 H 2.157117 2.823876 3.421430 3.600108 4.780143 25 H 3.378803 4.860649 5.448461 5.175253 6.212260 26 H 3.837450 5.633148 6.322770 5.863473 6.916067 27 H 3.369235 4.929108 5.692297 5.315251 6.436568 28 H 2.149652 2.946149 3.798363 3.796169 5.063732 29 H 4.663920 5.056652 3.923261 2.645802 2.150161 30 H 7.062204 7.181296 5.745189 4.593762 3.393157 31 H 8.188119 7.771600 6.108120 5.313981 3.857961 32 H 7.504970 6.592118 4.917722 4.629514 3.389077 33 H 5.303877 4.174351 2.561456 2.705317 2.145814 34 H 6.017386 5.494351 5.985854 6.368499 7.177406 35 H 5.520245 4.771094 5.619825 6.306675 7.321545 36 H 4.771926 4.597470 5.482386 5.867684 6.947211 37 H 5.462017 4.363863 3.252810 3.390923 3.256511 38 H 5.464097 3.931680 2.983133 3.700931 3.819720 39 H 6.743265 5.358092 4.488464 4.953386 4.856221 6 7 8 9 10 6 Al 0.000000 7 O 1.903462 0.000000 8 C 5.435033 3.892958 0.000000 9 C 6.413108 5.017035 1.387155 0.000000 10 C 6.310939 5.185792 2.404222 1.391374 0.000000 11 C 5.199645 4.322839 2.785992 2.413972 1.389477 12 C 3.920169 2.940810 2.428871 2.796226 2.410236 13 C 5.676247 5.658444 5.302356 5.854598 6.129005 14 C 6.744379 6.900505 6.632725 7.146429 7.427667 15 C 7.045998 7.259245 7.378729 8.068688 8.478966 16 C 6.372785 6.502056 7.011597 7.905496 8.435905 17 C 5.235311 5.170750 5.774881 6.766133 7.324972 18 C 1.944392 3.027926 6.466880 7.264867 6.912289 19 O 1.718494 2.932853 6.445086 7.577862 7.681252 20 C 3.068280 3.835979 5.187172 5.716251 5.335040 21 N 1.897791 2.886277 5.086293 5.819074 5.541696 22 C 2.846724 3.748715 6.706801 7.872434 8.111380 23 H 4.170582 3.544994 2.911729 3.648879 3.940540 24 H 5.884883 4.231604 1.085355 2.151119 3.391672 25 H 7.438197 5.981741 2.142978 1.083253 2.152237 26 H 7.285510 6.236771 3.384649 2.145918 1.083720 27 H 5.501700 4.925422 3.869040 3.395830 2.149700 28 H 3.090718 2.531116 3.406705 3.877481 3.394547 29 H 5.731408 5.657425 4.910963 5.245520 5.353028 30 H 7.527432 7.740918 7.238968 7.577546 7.748423 31 H 8.010869 8.309799 8.428459 9.078552 9.478564 32 H 6.934583 7.107047 7.849967 8.817493 9.407161 33 H 4.939368 4.756979 5.761986 6.904602 7.547945 34 H 2.557343 4.006438 7.406568 8.153297 7.708933 35 H 2.558246 3.259185 6.846458 7.722939 7.478210 36 H 2.564026 3.203649 6.115922 6.746040 6.243065 37 H 3.036551 3.980387 6.477899 7.540522 7.717883 38 H 3.370863 3.712583 6.372257 7.625246 8.049098 39 H 3.674030 4.752069 7.800318 8.966877 9.190282 11 12 13 14 15 11 C 0.000000 12 C 1.389245 0.000000 13 C 5.896279 5.346400 0.000000 14 C 7.229833 6.720313 1.387003 0.000000 15 C 8.253554 7.578686 2.400731 1.389320 0.000000 16 C 8.161303 7.297762 2.783601 2.416034 1.393682 17 C 7.014428 6.063377 2.421269 2.790803 2.405298 18 C 5.649438 4.566066 7.432477 8.522070 8.908487 19 O 6.694192 5.370662 5.781517 6.615052 6.573675 20 C 4.307199 3.562534 3.714439 4.738656 5.517864 21 N 4.432689 3.401414 4.327667 5.398952 5.974252 22 C 7.262489 5.972911 5.092774 5.723304 5.463603 23 H 3.601530 2.851902 2.610213 3.995006 4.792863 24 H 3.871301 3.409583 5.455660 6.710034 7.304965 25 H 3.396128 3.879465 6.383832 7.592778 8.507305 26 H 2.145386 3.390023 6.827120 8.058876 9.190584 27 H 1.083049 2.140224 6.446646 7.726559 8.812051 28 H 2.153839 1.081292 5.522594 6.853954 7.651303 29 H 5.143670 4.799546 1.084467 2.149216 3.386886 30 H 7.596786 7.256435 2.145155 1.083254 2.149447 31 H 9.272900 8.635511 3.382886 2.145468 1.084205 32 H 9.123466 8.191350 3.867037 3.396260 2.151587 33 H 7.204792 6.118698 3.396289 3.873688 3.395129 34 H 6.391903 5.393890 7.827845 8.813951 9.178956 35 H 6.287627 5.163777 8.198395 9.297122 9.590716 36 H 4.941345 4.026032 7.588307 8.755824 9.292667 37 H 6.891326 5.702212 4.152211 4.735660 4.574650 38 H 7.349772 6.036483 5.059191 5.709111 5.343496 39 H 8.312306 7.031385 5.834948 6.269673 5.835868 16 17 18 19 20 16 C 0.000000 17 C 1.383300 0.000000 18 C 8.294129 7.175768 0.000000 19 O 5.691056 4.700739 3.177510 0.000000 20 C 5.463746 4.611870 4.263666 3.977654 0.000000 21 N 5.646850 4.640827 3.226138 2.949669 1.170796 22 C 4.490957 3.657282 4.517647 1.393232 4.190960 23 H 4.575458 3.441375 5.737319 4.864750 2.903855 24 H 6.825215 5.601289 7.054588 6.661041 5.860429 25 H 8.388628 7.317671 8.327462 8.528219 6.682450 26 H 9.263779 8.221246 7.780084 8.695686 6.098463 27 H 8.809238 7.718518 5.680625 7.091899 4.417026 28 H 7.331051 6.111876 3.560318 4.680184 3.021346 29 H 3.867729 3.401204 7.332290 6.141996 3.395359 30 H 3.397985 3.874014 9.218091 7.503922 5.204064 31 H 2.148400 3.385003 9.854144 7.445942 6.432984 32 H 1.083462 2.140504 8.847389 6.015701 6.346809 33 H 2.153303 1.083045 6.871804 4.214356 4.982521 34 H 8.629990 7.625846 1.094856 3.486618 4.481580 35 H 8.853687 7.696996 1.094738 3.452437 5.249472 36 H 8.778064 7.620220 1.095690 4.075996 4.282235 37 H 3.779510 3.021657 4.819733 2.080572 3.453460 38 H 4.190938 3.253024 5.109713 2.064598 4.763128 39 H 4.854933 4.281092 5.106525 2.046751 5.004219 21 22 23 24 25 21 N 0.000000 22 C 3.430806 0.000000 23 H 3.122739 4.755928 0.000000 24 H 5.696653 6.788181 3.307038 0.000000 25 H 6.835810 8.741591 4.422648 2.475659 0.000000 26 H 6.416080 9.125981 4.848743 4.285573 2.475691 27 H 4.629900 7.744328 4.349483 4.954346 4.291462 28 H 2.665921 5.440162 3.205528 4.299069 4.960726 29 H 4.189780 5.668223 2.336845 5.239746 5.789166 30 H 6.022175 6.664921 4.667387 7.389998 7.972455 31 H 6.928292 6.271711 5.856422 8.335016 9.474950 32 H 6.418688 4.703420 5.536418 7.576869 9.283052 33 H 4.753407 3.159518 3.781321 5.485592 7.477134 34 H 3.549216 4.766578 6.399295 8.024526 9.228251 35 H 4.155642 4.843428 6.413861 7.334844 8.752793 36 H 3.401783 5.354053 5.686664 6.823678 7.813447 37 H 2.951029 1.101030 4.157829 6.629908 8.399328 38 H 4.028259 1.099899 4.652641 6.285355 8.414588 39 H 4.293418 1.096579 5.789243 7.857533 9.831576 26 27 28 29 30 26 H 0.000000 27 H 2.474483 0.000000 28 H 4.288332 2.475274 0.000000 29 H 5.961478 5.618884 5.043974 0.000000 30 H 8.259036 7.999161 7.410899 2.477106 0.000000 31 H 10.148545 9.798743 8.694517 4.282819 2.473968 32 H 10.263073 9.790693 8.186442 4.951110 4.290830 33 H 8.514165 7.961912 6.127758 4.285823 4.956888 34 H 8.526618 6.294457 4.337603 7.738083 9.454516 35 H 8.371326 6.394046 4.252009 8.163264 10.056687 36 H 7.035120 4.854727 3.012179 7.335530 9.382994 37 H 8.684743 7.338423 5.215166 4.729466 5.633159 38 H 9.093690 7.965254 5.667764 5.720267 6.730455 39 H 10.196139 8.747475 6.445284 6.483464 7.181489 31 32 33 34 35 31 H 0.000000 32 H 2.473868 0.000000 33 H 4.289930 2.483801 0.000000 34 H 10.061436 9.154620 7.382651 0.000000 35 H 10.543192 9.325209 7.253766 1.761946 0.000000 36 H 10.267826 9.425868 7.398931 1.762976 1.762911 37 H 5.397907 4.161938 2.846391 5.018740 5.353421 38 H 6.178774 4.318828 2.487456 5.531885 5.308077 39 H 6.505259 4.866284 3.786847 5.173458 5.361410 36 37 38 39 36 H 0.000000 37 H 5.525300 0.000000 38 H 5.890162 1.773686 0.000000 39 H 6.041227 1.774541 1.774150 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2877049 0.2152476 0.1517323 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2052.5685470157 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2052.5367000093 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46833335 A.U. after 9 cycles Convg = 0.7568D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14333151D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023948 -0.000011906 -0.000016961 2 16 0.000122681 0.000007327 -0.000036608 3 7 0.000044479 -0.000022637 -0.000062116 4 6 0.000038197 0.000036188 -0.000017557 5 6 0.000021118 0.000044888 -0.000017270 6 13 -0.000119373 -0.000058972 0.000027170 7 8 0.000026960 -0.000011086 0.000034043 8 6 -0.000006150 -0.000010447 -0.000011924 9 6 -0.000025527 -0.000019647 -0.000010873 10 6 -0.000016599 -0.000027338 -0.000013613 11 6 0.000013494 -0.000027538 -0.000019156 12 6 0.000035936 -0.000019031 -0.000020463 13 6 0.000053850 0.000210407 0.000069055 14 6 0.000029929 0.000250893 0.000089544 15 6 0.000054773 0.000139883 -0.000019544 16 6 0.000020778 -0.000031607 -0.000105925 17 6 0.000041872 -0.000065657 -0.000126307 18 6 -0.000100425 0.000086911 -0.000020676 19 8 -0.000186999 -0.000178491 0.000030215 20 6 0.000072989 -0.000076846 0.000039218 21 7 0.000039679 -0.000072407 0.000046967 22 6 -0.000144432 -0.000175762 0.000149445 23 1 0.000000346 0.000006911 -0.000003669 24 1 -0.000001367 -0.000000568 -0.000000908 25 1 -0.000004183 -0.000001193 -0.000000359 26 1 -0.000002945 -0.000002621 -0.000001105 27 1 0.000001609 -0.000002766 -0.000001850 28 1 0.000004806 -0.000001405 -0.000002583 29 1 -0.000000231 0.000038101 0.000003569 30 1 0.000009753 0.000045481 -0.000004572 31 1 0.000004141 0.000015509 -0.000001790 32 1 0.000007538 -0.000018044 -0.000006547 33 1 -0.000001237 -0.000027545 -0.000001524 34 1 -0.000012212 0.000005424 -0.000003823 35 1 -0.000013555 0.000007664 -0.000001558 36 1 -0.000007499 0.000015253 -0.000003154 37 1 0.000000938 -0.000009474 0.000003045 38 1 -0.000020908 -0.000011733 0.000019395 39 1 -0.000006174 -0.000026118 0.000020772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250893 RMS 0.000060442 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000004043 Current lowest Hessian eigenvalue = 0.0000109955 Pt117 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.897145 -1.401731 -0.633375 2 16 0 1.236619 -0.023957 -1.579649 3 7 0 -0.437474 -0.021409 -1.313581 4 6 0 -0.955129 -0.740472 -0.388942 5 6 0 -2.385206 -0.725922 -0.113271 6 13 0 1.168741 2.472453 0.443837 7 8 0 1.761702 1.219456 -0.860600 8 6 0 1.825366 -2.654934 -1.234943 9 6 0 2.321609 -3.756786 -0.553867 10 6 0 2.889427 -3.593727 0.705861 11 6 0 2.963750 -2.334051 1.287530 12 6 0 2.466819 -1.222434 0.618674 13 6 0 -2.862370 -1.491164 0.952631 14 6 0 -4.218347 -1.505612 1.243982 15 6 0 -5.095908 -0.752344 0.474166 16 6 0 -4.622917 0.020613 -0.584630 17 6 0 -3.271800 0.036209 -0.880864 18 6 0 2.811074 3.308845 1.063332 19 8 0 -0.074743 3.426208 -0.261324 20 6 0 -0.084799 0.489623 2.421537 21 7 0 0.398145 1.259073 1.682979 22 6 0 -1.421067 3.168981 -0.510891 23 1 0 -0.353611 -1.404963 0.237192 24 1 0 1.386872 -2.769909 -2.221097 25 1 0 2.271832 -4.738646 -1.008741 26 1 0 3.281385 -4.455114 1.233904 27 1 0 3.407626 -2.210470 2.267680 28 1 0 2.515236 -0.239124 1.065832 29 1 0 -2.164789 -2.053042 1.563941 30 1 0 -4.588390 -2.094578 2.074375 31 1 0 -6.155984 -0.761150 0.701454 32 1 0 -5.312316 0.611719 -1.175538 33 1 0 -2.884093 0.632393 -1.697669 34 1 0 2.618238 4.021695 1.871641 35 1 0 3.310563 3.859239 0.259578 36 1 0 3.527067 2.572523 1.445040 37 1 0 -1.859552 2.471024 0.219034 38 1 0 -1.565398 2.732993 -1.510306 39 1 0 -1.995714 4.101866 -0.466995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797217 0.000000 3 N 2.796143 1.695107 0.000000 4 C 2.938108 2.595176 1.280615 0.000000 5 C 4.366435 3.969967 2.393897 1.456477 0.000000 6 Al 4.086595 3.214213 3.447868 3.940460 4.813575 7 O 2.634501 1.529320 2.565407 3.383039 4.641103 8 C 1.391961 2.717993 3.473051 3.480235 4.765307 9 C 2.394322 4.020378 4.705607 4.456721 5.615547 10 C 2.753730 4.549570 5.282791 4.911240 6.059459 11 C 2.386785 4.066968 4.866458 4.550567 5.758441 12 C 1.387192 2.789688 3.689307 3.599626 4.931978 13 C 5.017609 5.036552 3.629878 2.449678 1.396219 14 C 6.398008 6.318612 4.799895 3.728334 2.410490 15 C 7.109933 6.696985 5.042947 4.229793 2.773750 16 C 6.673578 5.943586 4.248654 3.751028 2.405586 17 C 5.370933 4.562650 2.867746 2.492425 1.398603 18 C 5.089559 4.535618 5.224306 5.717548 6.683192 19 O 5.228361 3.919349 3.622828 4.260585 4.753981 20 C 4.103390 4.244927 3.786376 3.188950 3.632447 21 N 3.833064 3.604712 3.364115 3.181570 3.861833 22 C 5.649508 4.289568 3.433709 3.939009 4.032113 23 H 2.413255 2.781532 2.079940 1.093351 2.170552 24 H 2.157117 2.823877 3.421414 3.600052 4.780103 25 H 3.378800 4.860647 5.448448 5.175212 6.212231 26 H 3.837447 5.633143 6.322763 5.863467 6.916069 27 H 3.369234 4.929103 5.692295 5.315277 6.436592 28 H 2.149650 2.946138 3.798356 3.796203 5.063752 29 H 4.663874 5.056573 3.923172 2.645727 2.150086 30 H 7.062161 7.181232 5.745118 4.593704 3.393086 31 H 8.188101 7.771581 6.108104 5.313970 3.857951 32 H 7.504948 6.592112 4.917722 4.629495 3.389051 33 H 5.303831 4.174326 2.561431 2.705259 2.145746 34 H 6.017360 5.494322 5.985792 6.368471 7.177339 35 H 5.520228 4.771081 5.619791 6.306667 7.321510 36 H 4.771913 4.597457 5.482342 5.867667 6.947161 37 H 5.462381 4.364226 3.253220 3.391360 3.256870 38 H 5.463896 3.931525 2.982892 3.700655 3.819409 39 H 6.743264 5.358022 4.488454 4.953498 4.856373 6 7 8 9 10 6 Al 0.000000 7 O 1.903460 0.000000 8 C 5.435031 3.892954 0.000000 9 C 6.413106 5.017027 1.387155 0.000000 10 C 6.310940 5.185778 2.404222 1.391374 0.000000 11 C 5.199649 4.322822 2.785992 2.413972 1.389477 12 C 3.920174 2.940793 2.428871 2.796225 2.410235 13 C 5.676177 5.658384 5.302331 5.854589 6.129016 14 C 6.744327 6.900453 6.632683 7.146403 7.427669 15 C 7.045996 7.259230 7.378682 8.068648 8.478958 16 C 6.372798 6.502057 7.011548 7.905449 8.435884 17 C 5.235315 5.170748 5.774836 6.766089 7.324948 18 C 1.944373 3.027910 6.466866 7.264850 6.912267 19 O 1.718474 2.932817 6.445048 7.577829 7.681227 20 C 3.068269 3.835967 5.187178 5.716276 5.335102 21 N 1.897784 2.886287 5.086323 5.819109 5.541743 22 C 2.846710 3.748728 6.706830 7.872465 8.111416 23 H 4.170684 3.545035 2.911624 3.648787 3.940513 24 H 5.884880 4.231605 1.085355 2.151120 3.391672 25 H 7.438194 5.981735 2.142977 1.083253 2.152237 26 H 7.285510 6.236756 3.384649 2.145917 1.083719 27 H 5.501707 4.925403 3.869040 3.395829 2.149700 28 H 3.090724 2.531088 3.406703 3.877481 3.394548 29 H 5.731244 5.657294 4.910944 5.245534 5.353048 30 H 7.527349 7.740838 7.238912 7.577511 7.748421 31 H 8.010876 8.309787 8.428404 9.078504 9.478554 32 H 6.934608 7.107057 7.849908 8.817432 9.407126 33 H 4.939365 4.756968 5.761913 6.904528 7.547887 34 H 2.557307 4.006412 7.406544 8.153272 7.708906 35 H 2.558228 3.259175 6.846449 7.722924 7.478184 36 H 2.564007 3.203636 6.115915 6.746030 6.243045 37 H 3.036625 3.980642 6.478281 7.540895 7.718226 38 H 3.370767 3.712480 6.372038 7.625013 8.048867 39 H 3.674013 4.751988 7.800304 8.966896 9.190340 11 12 13 14 15 11 C 0.000000 12 C 1.389245 0.000000 13 C 5.896294 5.346400 0.000000 14 C 7.229850 6.720316 1.387000 0.000000 15 C 8.253571 7.578701 2.400724 1.389295 0.000000 16 C 8.161307 7.297770 2.783553 2.415960 1.393641 17 C 7.014424 6.063377 2.421198 2.790722 2.405263 18 C 5.649412 4.566040 7.432382 8.521995 8.908465 19 O 6.694174 5.370643 5.781444 6.615002 6.573686 20 C 4.307291 3.562612 3.714310 4.738546 5.517785 21 N 4.432747 3.401475 4.327605 5.398907 5.974248 22 C 7.262526 5.972947 5.092760 5.723301 5.463661 23 H 3.601569 2.851959 2.610202 3.994990 4.792854 24 H 3.871302 3.409584 5.455621 6.709971 7.304892 25 H 3.396128 3.879464 6.383819 7.592740 8.507244 26 H 2.145385 3.390022 6.827140 8.058887 9.190579 27 H 1.083049 2.140223 6.446675 7.726594 8.812090 28 H 2.153841 1.081292 5.522596 6.853968 7.651339 29 H 5.143664 4.799503 1.084447 2.149222 3.386869 30 H 7.596794 7.256422 2.145125 1.083220 2.149380 31 H 9.272920 8.635529 3.382884 2.145459 1.084203 32 H 9.123460 8.191352 3.866969 3.396164 2.151517 33 H 7.204753 6.118667 3.396183 3.873579 3.395069 34 H 6.391875 5.393862 7.827724 8.813851 9.178913 35 H 6.287591 5.163744 8.198307 9.297052 9.590699 36 H 4.941316 4.026005 7.588210 8.755745 9.292634 37 H 6.891637 5.702528 4.152438 4.735828 4.574845 38 H 7.349558 6.036285 5.058823 5.708766 5.343239 39 H 8.312380 7.031433 5.835101 6.269876 5.836124 16 17 18 19 20 16 C 0.000000 17 C 1.383298 0.000000 18 C 8.294122 7.175751 0.000000 19 O 5.691089 4.700755 3.177487 0.000000 20 C 5.463655 4.611769 4.263662 3.977609 0.000000 21 N 5.646848 4.640817 3.226106 2.949646 1.170793 22 C 4.491047 3.657371 4.517605 1.393211 4.190908 23 H 4.575438 3.441344 5.737397 4.864822 2.903976 24 H 6.825144 5.601227 7.054579 6.660998 5.860411 25 H 8.388562 7.317612 8.327447 8.528182 6.682462 26 H 9.263757 8.221220 7.780061 8.695662 6.098532 27 H 8.809258 7.718525 5.680596 7.091889 4.417149 28 H 7.331079 6.111892 3.560283 4.680170 3.021455 29 H 3.867660 3.401104 7.332097 6.141829 3.395139 30 H 3.397872 3.873899 9.217985 7.503837 5.203936 31 H 2.148362 3.384970 9.854133 7.445965 6.432915 32 H 1.083443 2.140502 8.847400 6.015755 6.346715 33 H 2.153285 1.083016 6.871787 4.214373 4.982398 34 H 8.629963 7.625807 1.094853 3.486587 4.481554 35 H 8.853691 7.696992 1.094734 3.452413 5.249463 36 H 8.778044 7.620192 1.095682 4.075966 4.282243 37 H 3.779759 3.022011 4.819702 2.080543 3.453508 38 H 4.190740 3.252791 5.109670 2.064596 4.762801 39 H 4.855168 4.281268 5.106466 2.046691 5.004349 21 22 23 24 25 21 N 0.000000 22 C 3.430794 0.000000 23 H 3.122903 4.756054 0.000000 24 H 5.696673 6.788206 3.306893 0.000000 25 H 6.835838 8.741619 4.422526 2.475659 0.000000 26 H 6.416126 9.126017 4.848717 4.285573 2.475691 27 H 4.629966 7.744367 4.349555 4.954346 4.291461 28 H 2.665997 5.440195 3.205637 4.299068 4.960725 29 H 4.189618 5.668119 2.336801 5.239724 5.789194 30 H 6.022100 6.664878 4.667351 7.389919 7.972411 31 H 6.928296 6.271774 5.856412 8.334932 9.474878 32 H 6.418687 4.703527 5.536385 7.576788 9.282969 33 H 4.753378 3.159615 3.781249 5.485506 7.477047 34 H 3.549153 4.766504 6.399369 8.024503 9.228226 35 H 4.155613 4.843387 6.413930 7.334844 8.752783 36 H 3.401753 5.354014 5.686736 6.823679 7.813441 37 H 2.951128 1.101001 4.158301 6.630301 8.399708 38 H 4.028028 1.099885 4.652403 6.285145 8.414350 39 H 4.293532 1.096549 5.789434 7.857484 9.831586 26 27 28 29 30 26 H 0.000000 27 H 2.474481 0.000000 28 H 4.288333 2.475278 0.000000 29 H 5.961518 5.618883 5.043912 0.000000 30 H 8.259048 7.999192 7.410895 2.477117 0.000000 31 H 10.148537 9.798787 8.694558 4.282815 2.473923 32 H 10.263036 9.790704 8.186467 4.951022 4.290693 33 H 8.514104 7.961884 6.127744 4.285681 4.956745 34 H 8.526591 6.294430 4.337570 7.737859 9.454385 35 H 8.371298 6.394002 4.251961 8.163082 10.056584 36 H 7.035100 4.854691 3.012136 7.335341 9.382886 37 H 8.685078 7.338699 5.215433 4.729600 5.633256 38 H 9.093453 7.965047 5.667587 5.719824 6.730071 39 H 10.196212 8.747578 6.445341 6.483531 7.181674 31 32 33 34 35 31 H 0.000000 32 H 2.473791 0.000000 33 H 4.289874 2.483810 0.000000 34 H 10.061407 9.154612 7.382615 0.000000 35 H 10.543185 9.325234 7.253766 1.761946 0.000000 36 H 10.267803 9.425862 7.398900 1.762968 1.762904 37 H 5.398056 4.162142 2.846753 5.018595 5.353398 38 H 6.178542 4.318711 2.487284 5.531829 5.308100 39 H 6.505539 4.866519 3.786954 5.173413 5.361283 36 37 38 39 36 H 0.000000 37 H 5.525311 0.000000 38 H 5.890079 1.773632 0.000000 39 H 6.041182 1.774491 1.774115 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2877064 0.2152488 0.1517328 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2052.5762409659 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2052.5443941522 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46833338 A.U. after 5 cycles Convg = 0.6834D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14330394D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024377 -0.000011207 -0.000016676 2 16 0.000124258 0.000006238 -0.000037829 3 7 0.000044764 -0.000016562 -0.000067128 4 6 0.000035217 0.000034278 -0.000018635 5 6 0.000034255 0.000050049 -0.000027287 6 13 -0.000117335 -0.000064477 0.000028155 7 8 0.000028346 -0.000011018 0.000033646 8 6 -0.000005717 -0.000011595 -0.000012272 9 6 -0.000025677 -0.000019481 -0.000011046 10 6 -0.000016766 -0.000027414 -0.000013563 11 6 0.000013657 -0.000027535 -0.000018695 12 6 0.000035230 -0.000018719 -0.000021124 13 6 0.000043194 0.000201045 0.000084339 14 6 0.000042568 0.000245282 0.000093670 15 6 0.000039925 0.000134645 -0.000008667 16 6 0.000031826 -0.000018868 -0.000124765 17 6 0.000031349 -0.000059182 -0.000131547 18 6 -0.000100838 0.000090109 -0.000020315 19 8 -0.000178017 -0.000174157 0.000028562 20 6 0.000071086 -0.000080928 0.000043140 21 7 0.000041029 -0.000071050 0.000043476 22 6 -0.000144767 -0.000175651 0.000144645 23 1 0.000003523 0.000006122 0.000003316 24 1 -0.000001223 -0.000000521 -0.000000715 25 1 -0.000004118 -0.000001611 -0.000000544 26 1 -0.000002822 -0.000002865 -0.000000972 27 1 0.000001631 -0.000002789 -0.000001709 28 1 0.000004865 -0.000001536 -0.000002208 29 1 0.000003708 0.000026710 0.000013265 30 1 0.000004003 0.000031690 0.000015226 31 1 0.000003236 0.000014051 0.000000134 32 1 0.000002693 -0.000009103 -0.000016761 33 1 0.000002598 -0.000014832 -0.000017966 34 1 -0.000011603 0.000007218 -0.000002511 35 1 -0.000012151 0.000009236 -0.000002879 36 1 -0.000003927 0.000011875 -0.000001431 37 1 -0.000005185 -0.000022883 0.000016165 38 1 -0.000018425 -0.000013492 0.000008972 39 1 -0.000018767 -0.000011074 0.000020535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245282 RMS 0.000059917 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000063 Magnitude of corrector gradient = 0.0006491290 Magnitude of analytic gradient = 0.0006481025 Magnitude of difference = 0.0000108090 Angle between gradients (degrees)= 0.9505 Pt117 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 76 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17245 NET REACTION COORDINATE UP TO THIS POINT = 13.09728 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.898100 -1.402173 -0.634032 2 16 0 1.238455 -0.023863 -1.580210 3 7 0 -0.435978 -0.022016 -1.315850 4 6 0 -0.953705 -0.739061 -0.389621 5 6 0 -2.383834 -0.723919 -0.114335 6 13 0 1.166693 2.471326 0.444335 7 8 0 1.762547 1.219135 -0.859595 8 6 0 1.825129 -2.655395 -1.235426 9 6 0 2.320593 -3.757556 -0.554301 10 6 0 2.888774 -3.594815 0.705317 11 6 0 2.964299 -2.335132 1.286786 12 6 0 2.468212 -1.223176 0.617839 13 6 0 -2.860707 -1.483233 0.955989 14 6 0 -4.216629 -1.495962 1.247723 15 6 0 -5.094364 -0.747052 0.473810 16 6 0 -4.621656 0.019853 -0.589568 17 6 0 -3.270599 0.033860 -0.886082 18 6 0 2.807129 3.312349 1.062556 19 8 0 -0.079999 3.421102 -0.260478 20 6 0 -0.082016 0.486485 2.423205 21 7 0 0.399480 1.256649 1.684448 22 6 0 -1.426887 3.162075 -0.505221 23 1 0 -0.352210 -1.401867 0.238310 24 1 0 1.386265 -2.770163 -2.221439 25 1 0 2.269863 -4.739442 -1.009015 26 1 0 3.280051 -4.456473 1.233422 27 1 0 3.408419 -2.211787 2.266856 28 1 0 2.517557 -0.239826 1.064799 29 1 0 -2.162811 -2.041174 1.570591 30 1 0 -4.586489 -2.079984 2.081723 31 1 0 -6.154375 -0.754482 0.701461 32 1 0 -5.311192 0.607659 -1.183636 33 1 0 -2.882966 0.625524 -1.706248 34 1 0 2.612763 4.025154 1.870539 35 1 0 3.304846 3.863572 0.258269 36 1 0 3.525168 2.578074 1.444373 37 1 0 -1.861344 2.461942 0.225056 38 1 0 -1.574240 2.727728 -1.504893 39 1 0 -2.003014 4.093890 -0.457345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797254 0.000000 3 N 2.796002 1.695173 0.000000 4 C 2.938068 2.595106 1.280663 0.000000 5 C 4.366357 3.969867 2.393836 1.456462 0.000000 6 Al 4.086787 3.214017 3.447254 3.936770 4.809152 7 O 2.634484 1.529380 2.565567 3.381336 4.639326 8 C 1.391965 2.718092 3.471852 3.479891 4.764747 9 C 2.394304 4.020445 4.704562 4.456396 5.614995 10 C 2.753719 4.549603 5.282422 4.911096 6.059230 11 C 2.386783 4.066961 4.866837 4.550663 5.758617 12 C 1.387173 2.789637 3.690022 3.599842 4.932311 13 C 5.018065 5.036387 3.629838 2.449717 1.396266 14 C 6.398415 6.318403 4.799766 3.728333 2.410475 15 C 7.109926 6.696760 5.042730 4.229732 2.773702 16 C 6.673182 5.943415 4.248428 3.750972 2.405595 17 C 5.370397 4.562533 2.867560 2.492364 1.398633 18 C 5.092294 4.535996 5.224226 5.715471 6.680017 19 O 5.226509 3.917626 3.618783 4.252881 4.744493 20 C 4.102997 4.246343 3.790039 3.189639 3.633532 21 N 3.832824 3.605770 3.366714 3.180524 3.860713 22 C 5.648405 4.290670 3.431829 3.931428 4.021130 23 H 2.413478 2.781389 2.080005 1.093346 2.170592 24 H 2.157136 2.824037 3.419499 3.599499 4.779189 25 H 3.378785 4.860736 5.447002 5.174755 6.211423 26 H 3.837437 5.633176 6.322347 5.863285 6.915780 27 H 3.369226 4.929064 5.693002 5.315441 6.436926 28 H 2.149606 2.945984 3.799777 3.796609 5.064419 29 H 4.664727 5.056253 3.923073 2.645726 2.150114 30 H 7.062906 7.181041 5.745040 4.593771 3.393121 31 H 8.188126 7.771342 6.107874 5.313913 3.857906 32 H 7.504357 6.591962 4.917488 4.629450 3.389089 33 H 5.302811 4.174171 2.561147 2.705116 2.145767 34 H 6.019924 5.494627 5.985606 6.365985 7.173521 35 H 5.522971 4.770968 5.618666 6.303908 7.317445 36 H 4.775927 4.598612 5.483609 5.867471 6.946152 37 H 5.459197 4.364283 3.252093 3.383498 3.246212 38 H 5.465494 3.935502 2.982024 3.694255 3.808275 39 H 6.742152 5.359462 4.487016 4.946014 4.844994 6 7 8 9 10 6 Al 0.000000 7 O 1.903487 0.000000 8 C 5.434925 3.893218 0.000000 9 C 6.413091 5.017178 1.387146 0.000000 10 C 6.311240 5.185696 2.404232 1.391385 0.000000 11 C 5.200303 4.322496 2.786006 2.413970 1.389465 12 C 3.920893 2.940350 2.428868 2.796210 2.410227 13 C 5.667475 5.654522 5.304085 5.856569 6.130102 14 C 6.735352 6.896600 6.634241 7.148243 7.428738 15 C 7.039862 7.256796 7.378525 8.068565 8.479024 16 C 6.370530 6.501480 7.009645 7.903473 8.434993 17 C 5.234578 5.170893 5.772397 6.763605 7.323777 18 C 1.944363 3.027765 6.469854 7.268735 6.916878 19 O 1.718452 2.933015 6.442348 7.575111 7.679158 20 C 3.068354 3.836140 5.185961 5.714015 5.332330 21 N 1.897877 2.886436 5.085492 5.817640 5.540035 22 C 2.847006 3.751411 6.704607 7.869391 8.108384 23 H 4.165470 3.542209 2.912736 3.649847 3.940951 24 H 5.884537 4.232104 1.085355 2.151108 3.391678 25 H 7.438037 5.982001 2.142966 1.083254 2.152245 26 H 7.285832 6.236671 3.384655 2.145926 1.083720 27 H 5.502588 4.924918 3.869053 3.395834 2.149697 28 H 3.091950 2.530198 3.406680 3.877462 3.394552 29 H 5.719852 5.651889 4.914739 5.249957 5.355465 30 H 7.516287 7.736006 7.241783 7.580941 7.750404 31 H 8.004373 8.307209 8.428374 9.078573 9.478716 32 H 6.934446 7.107509 7.847119 8.814495 9.405763 33 H 4.942846 4.759200 5.757800 6.900392 7.545853 34 H 2.557256 4.006275 7.409259 8.156947 7.713484 35 H 2.558255 3.259043 6.849644 7.727265 7.483349 36 H 2.563957 3.203407 6.120511 6.751734 6.249460 37 H 3.035980 3.981661 6.473811 7.535128 7.712235 38 H 3.373121 3.718388 6.372310 7.624452 8.048482 39 H 3.673252 4.754521 7.798265 8.963715 9.186814 11 12 13 14 15 11 C 0.000000 12 C 1.389258 0.000000 13 C 5.896257 5.345966 0.000000 14 C 7.229900 6.719990 1.387010 0.000000 15 C 8.253785 7.578918 2.400767 1.389326 0.000000 16 C 8.161701 7.298574 2.783694 2.416067 1.393689 17 C 7.014800 6.064311 2.421324 2.790780 2.405255 18 C 5.654115 4.569860 7.425182 8.513949 8.902750 19 O 6.692981 5.369743 5.767549 6.600295 6.561749 20 C 4.304997 3.561735 3.708589 4.733591 5.517734 21 N 4.431401 3.401006 4.320466 5.392222 5.971833 22 C 7.260377 5.971891 5.076401 5.705504 5.448868 23 H 3.601322 2.851448 2.610410 3.995185 4.792939 24 H 3.871316 3.409586 5.457930 6.712011 7.304512 25 H 3.396124 3.879449 6.386461 7.595236 8.507043 26 H 2.145376 3.390020 6.828326 8.060090 9.190628 27 H 1.083048 2.140233 6.446015 7.726085 8.812365 28 H 2.153872 1.081289 5.521198 6.852781 7.651660 29 H 5.143365 4.798253 1.084479 2.149342 3.386988 30 H 7.596803 7.255748 2.145160 1.083251 2.149425 31 H 9.273148 8.635721 3.382914 2.145473 1.084206 32 H 9.123966 8.192460 3.867130 3.396291 2.151600 33 H 7.205154 6.119982 3.396300 3.873668 3.395129 34 H 6.396684 5.397695 7.819054 8.804046 9.171947 35 H 6.292674 5.167616 8.190799 9.288500 9.583896 36 H 4.947625 4.031106 7.583675 8.750535 9.289499 37 H 6.886655 5.699073 4.134900 4.717862 4.562011 38 H 7.350126 6.037967 5.044118 5.691983 5.327348 39 H 8.309543 7.029870 5.816997 6.249304 5.818782 16 17 18 19 20 16 C 0.000000 17 C 1.383283 0.000000 18 C 8.291977 7.175267 0.000000 19 O 5.683611 4.695180 3.177696 0.000000 20 C 5.468352 4.617717 4.264274 3.976699 0.000000 21 N 5.649125 4.644601 3.226364 2.949151 1.170792 22 C 4.481876 3.651035 4.517454 1.393234 4.188453 23 H 4.575460 3.441302 5.734513 4.856328 2.900456 24 H 6.822192 5.597508 7.056942 6.657857 5.859550 25 H 8.385694 7.314112 8.331351 8.525059 6.679954 26 H 9.262708 8.219879 7.785079 8.693553 6.095237 27 H 8.810305 7.719665 5.685769 7.091257 4.414551 28 H 7.332989 6.114212 3.563959 4.680390 3.021684 29 H 3.867822 3.401207 7.322473 6.125960 3.383152 30 H 3.397992 3.873987 9.207689 7.487076 5.195541 31 H 2.148390 3.384959 9.847744 7.433631 6.432569 32 H 1.083463 2.140515 8.846912 6.011078 6.353603 33 H 2.153335 1.083050 6.874771 4.214514 4.991697 34 H 8.627362 7.625178 1.094854 3.486701 4.482126 35 H 8.849997 7.694980 1.094735 3.452833 5.250000 36 H 8.777935 7.621449 1.095685 4.076082 4.283064 37 H 3.774485 3.019306 4.818634 2.080605 3.449681 38 H 4.178175 3.243067 5.111748 2.064483 4.762338 39 H 4.844847 4.274860 5.104740 2.046799 5.000117 21 22 23 24 25 21 N 0.000000 22 C 3.429418 0.000000 23 H 3.118343 4.747350 0.000000 24 H 5.696043 6.786064 3.308307 0.000000 25 H 6.834192 8.738062 4.423855 2.475637 0.000000 26 H 6.414116 9.122522 4.849143 4.285572 2.475697 27 H 4.628495 7.742285 4.348943 4.954359 4.291466 28 H 2.666393 5.440269 3.204527 4.299045 4.960707 29 H 4.177791 5.650166 2.337084 5.244697 5.795137 30 H 6.012556 6.644888 4.667669 7.393736 7.977151 31 H 6.925600 6.256568 5.856512 8.334721 9.474884 32 H 6.423307 4.698203 5.536391 7.572493 9.278705 33 H 4.761259 3.161759 3.781051 5.479275 7.471322 34 H 3.549348 4.765282 6.395920 8.026513 9.231877 35 H 4.155862 4.843998 6.410875 7.337326 8.757229 36 H 3.402018 5.353954 5.685823 6.827644 7.819267 37 H 2.948539 1.101018 4.148094 6.626253 8.393434 38 H 4.028838 1.099871 4.646038 6.285287 8.413183 39 H 4.290593 1.096583 5.780349 7.855855 9.827999 26 27 28 29 30 26 H 0.000000 27 H 2.474485 0.000000 28 H 4.288350 2.475320 0.000000 29 H 5.964234 5.617160 5.040489 0.000000 30 H 8.261342 7.998137 7.408629 2.477293 0.000000 31 H 10.148700 9.799042 8.694786 4.282937 2.473933 32 H 10.261435 9.792180 8.189201 4.951201 4.290826 33 H 8.511824 7.963506 6.131329 4.285742 4.956863 34 H 8.531658 6.299966 4.341466 7.726345 9.441744 35 H 8.377034 6.399621 4.255372 8.153741 10.046095 36 H 7.041977 4.861366 3.016606 7.328471 9.375644 37 H 8.678434 7.333696 5.213396 4.709502 5.612729 38 H 9.092593 7.965663 5.670317 5.705037 6.712045 39 H 10.192064 8.744509 6.444655 6.463519 7.158068 31 32 33 34 35 31 H 0.000000 32 H 2.473859 0.000000 33 H 4.289942 2.483893 0.000000 34 H 10.053575 9.154033 7.386063 0.000000 35 H 10.535640 9.322885 7.254882 1.761959 0.000000 36 H 10.264083 9.427100 7.402908 1.762992 1.762921 37 H 5.385394 4.162239 2.854134 5.016860 5.353054 38 H 6.162096 4.308447 2.484465 5.532436 5.310778 39 H 6.487168 4.860592 3.789939 5.170026 5.360833 36 37 38 39 36 H 0.000000 37 H 5.524014 0.000000 38 H 5.892752 1.773639 0.000000 39 H 6.039455 1.774541 1.774148 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2879702 0.2152292 0.1518502 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2052.8626471470 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2052.8307754539 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46836614 A.U. after 9 cycles Convg = 0.7643D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14296349D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024367 -0.000012333 -0.000016974 2 16 0.000121118 0.000007546 -0.000035755 3 7 0.000042923 -0.000020453 -0.000060444 4 6 0.000037269 0.000034999 -0.000017664 5 6 0.000022917 0.000045639 -0.000015089 6 13 -0.000119567 -0.000061809 0.000026445 7 8 0.000026977 -0.000010884 0.000034893 8 6 -0.000006683 -0.000011891 -0.000011781 9 6 -0.000026472 -0.000019694 -0.000010796 10 6 -0.000016197 -0.000026866 -0.000014215 11 6 0.000015040 -0.000027575 -0.000019925 12 6 0.000035513 -0.000018543 -0.000021553 13 6 0.000056559 0.000210910 0.000069604 14 6 0.000029832 0.000251615 0.000088846 15 6 0.000055097 0.000136721 -0.000019787 16 6 0.000019939 -0.000034209 -0.000104462 17 6 0.000043551 -0.000065459 -0.000124124 18 6 -0.000099711 0.000084555 -0.000018955 19 8 -0.000183163 -0.000177256 0.000027173 20 6 0.000069352 -0.000073882 0.000038653 21 7 0.000036762 -0.000070218 0.000045603 22 6 -0.000142796 -0.000173943 0.000147094 23 1 0.000000516 0.000007352 -0.000003486 24 1 -0.000001425 -0.000000456 -0.000000455 25 1 -0.000004324 -0.000001082 -0.000000280 26 1 -0.000002819 -0.000002636 -0.000001097 27 1 0.000001833 -0.000002837 -0.000001895 28 1 0.000004989 -0.000002230 -0.000002666 29 1 -0.000003340 0.000037013 0.000000944 30 1 0.000009539 0.000045740 -0.000005472 31 1 0.000003972 0.000015143 -0.000001821 32 1 0.000007655 -0.000018666 -0.000006067 33 1 -0.000002584 -0.000028873 -0.000001560 34 1 -0.000010732 0.000006383 -0.000002266 35 1 -0.000013075 0.000007673 -0.000001433 36 1 -0.000007480 0.000014807 -0.000002852 37 1 0.000000209 -0.000008825 0.000004624 38 1 -0.000019184 -0.000011569 0.000019180 39 1 -0.000006380 -0.000023902 0.000019814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251615 RMS 0.000059920 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000004800 Current lowest Hessian eigenvalue = 0.0000115679 Pt118 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 77 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17246 NET REACTION COORDINATE UP TO THIS POINT = 13.26974 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.899059 -1.402636 -0.634716 2 16 0 1.240290 -0.023764 -1.580759 3 7 0 -0.434455 -0.022561 -1.318035 4 6 0 -0.952270 -0.737711 -0.390345 5 6 0 -2.382428 -0.721892 -0.115361 6 13 0 1.164619 2.470167 0.444847 7 8 0 1.763414 1.218781 -0.858543 8 6 0 1.824819 -2.655885 -1.235908 9 6 0 2.319509 -3.758357 -0.554740 10 6 0 2.888142 -3.595922 0.704724 11 6 0 2.964942 -2.336225 1.285967 12 6 0 2.469675 -1.223933 0.616945 13 6 0 -2.858996 -1.475181 0.959356 14 6 0 -4.214864 -1.486198 1.251438 15 6 0 -5.092797 -0.741785 0.473411 16 6 0 -4.620376 0.018996 -0.594493 17 6 0 -3.269372 0.031443 -0.891245 18 6 0 2.803122 3.315793 1.061852 19 8 0 -0.085206 3.415911 -0.259718 20 6 0 -0.079440 0.483459 2.424862 21 7 0 0.400720 1.254293 1.685941 22 6 0 -1.432687 3.155322 -0.499508 23 1 0 -0.350839 -1.399055 0.239150 24 1 0 1.385522 -2.770450 -2.221751 25 1 0 2.267755 -4.740276 -1.009268 26 1 0 3.278748 -4.457853 1.232882 27 1 0 3.409374 -2.213115 2.265923 28 1 0 2.519996 -0.240537 1.063686 29 1 0 -2.160779 -2.029107 1.577234 30 1 0 -4.584539 -2.065222 2.088992 31 1 0 -6.152750 -0.747876 0.701375 32 1 0 -5.310064 0.603406 -1.191731 33 1 0 -2.881829 0.618491 -1.714772 34 1 0 2.607228 4.028510 1.869545 35 1 0 3.299077 3.867875 0.257068 36 1 0 3.523188 2.583553 1.443750 37 1 0 -1.863451 2.453924 0.231684 38 1 0 -1.583191 2.721750 -1.498998 39 1 0 -2.009872 4.086284 -0.448574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797292 0.000000 3 N 2.795857 1.695227 0.000000 4 C 2.938013 2.595019 1.280695 0.000000 5 C 4.366264 3.969742 2.393760 1.456440 0.000000 6 Al 4.086986 3.213798 3.446518 3.933097 4.804645 7 O 2.634450 1.529436 2.565676 3.379647 4.637514 8 C 1.391968 2.718208 3.470656 3.479453 4.764124 9 C 2.394284 4.020523 4.703520 4.455992 5.614390 10 C 2.753705 4.549633 5.282056 4.910939 6.059002 11 C 2.386780 4.066942 4.867213 4.550804 5.758833 12 C 1.387153 2.789569 3.690720 3.600105 4.932669 13 C 5.018507 5.036163 3.629740 2.449726 1.396273 14 C 6.398797 6.318129 4.799575 3.728297 2.410420 15 C 7.109902 6.696503 5.042491 4.229663 2.773653 16 C 6.672756 5.943227 4.248197 3.750904 2.405596 17 C 5.369829 4.562404 2.867372 2.492280 1.398635 18 C 5.095021 4.536351 5.224019 5.713383 6.676725 19 O 5.224589 3.915796 3.614568 4.245167 4.734921 20 C 4.102783 4.247818 3.793595 3.190373 3.634467 21 N 3.832719 3.606887 3.369235 3.179564 3.859522 22 C 5.647459 4.291911 3.430072 3.924082 4.010282 23 H 2.413647 2.781219 2.080036 1.093325 2.170618 24 H 2.157155 2.824225 3.417589 3.598799 4.778171 25 H 3.378767 4.860840 5.445559 5.174182 6.210530 26 H 3.837423 5.633207 6.321935 5.863092 6.915495 27 H 3.369219 4.929010 5.693707 5.315686 6.437331 28 H 2.149559 2.945798 3.801169 3.797107 5.065137 29 H 4.665562 5.055846 3.922882 2.645669 2.150074 30 H 7.063614 7.180755 5.744867 4.593775 3.393082 31 H 8.188129 7.771068 6.107618 5.313844 3.857857 32 H 7.503727 6.591799 4.917251 4.629382 3.389106 33 H 5.301732 4.174005 2.560857 2.704919 2.145727 34 H 6.022472 5.494911 5.985288 6.363489 7.169576 35 H 5.525723 4.770857 5.617446 6.301152 7.313286 36 H 4.779908 4.599716 5.484727 5.867234 6.945005 37 H 5.457122 4.365443 3.252174 3.376937 3.236600 38 H 5.466589 3.939108 2.980534 3.687145 3.796300 39 H 6.741115 5.360774 4.485590 4.938911 4.834085 6 7 8 9 10 6 Al 0.000000 7 O 1.903510 0.000000 8 C 5.434814 3.893483 0.000000 9 C 6.413069 5.017314 1.387138 0.000000 10 C 6.311538 5.185575 2.404242 1.391395 0.000000 11 C 5.200966 4.322113 2.786021 2.413968 1.389453 12 C 3.921628 2.939851 2.428865 2.796193 2.410218 13 C 5.658619 5.650564 5.305786 5.858523 6.131230 14 C 6.726236 6.892659 6.635724 7.150036 7.429841 15 C 7.033684 7.254347 7.378276 8.068400 8.479092 16 C 6.368252 6.500922 7.007634 7.901390 8.434064 17 C 5.233813 5.171052 5.769862 6.761021 7.322560 18 C 1.944343 3.027601 6.472844 7.272609 6.921458 19 O 1.718403 2.933150 6.439554 7.572306 7.677029 20 C 3.068412 3.836347 5.184874 5.711916 5.329801 21 N 1.897948 2.886624 5.084757 5.816276 5.538470 22 C 2.847322 3.754219 6.702518 7.866446 8.105495 23 H 4.160505 3.539500 2.913572 3.650660 3.941318 24 H 5.884183 4.232624 1.085354 2.151096 3.391685 25 H 7.437866 5.982260 2.142952 1.083254 2.152253 26 H 7.286152 6.236543 3.384659 2.145933 1.083719 27 H 5.503487 4.924367 3.869067 3.395839 2.149694 28 H 3.093206 2.529227 3.406656 3.877442 3.394554 29 H 5.708244 5.646334 4.918497 5.254388 5.357965 30 H 7.505051 7.731051 7.244564 7.584319 7.752432 31 H 7.997844 8.304622 8.428236 9.078545 9.478877 32 H 6.934314 7.108009 7.844201 8.811419 9.404333 33 H 4.946352 4.761487 5.753554 6.896114 7.543727 34 H 2.557208 4.006128 7.411959 8.160590 7.718011 35 H 2.558272 3.258918 6.852872 7.731623 7.488494 36 H 2.563886 3.203118 6.125090 6.757413 6.255827 37 H 3.035608 3.983507 6.470495 7.530474 7.707272 38 H 3.375247 3.724092 6.372025 7.623284 8.047496 39 H 3.672524 4.756926 7.796255 8.960647 9.183515 11 12 13 14 15 11 C 0.000000 12 C 1.389271 0.000000 13 C 5.896297 5.345569 0.000000 14 C 7.230031 6.719705 1.387015 0.000000 15 C 8.254068 7.579185 2.400808 1.389331 0.000000 16 C 8.162122 7.299403 2.783787 2.416093 1.393696 17 C 7.015182 6.065251 2.421374 2.790749 2.405212 18 C 5.658774 4.573646 7.417784 8.505715 8.896951 19 O 6.691758 5.368810 5.753507 6.585464 6.549800 20 C 4.303018 3.561144 3.702689 4.728446 5.517529 21 N 4.430241 3.400726 4.313201 5.385416 5.969362 22 C 7.258385 5.970995 5.060060 5.687709 5.434190 23 H 3.601182 2.851087 2.610622 3.995374 4.793021 24 H 3.871330 3.409589 5.460137 6.713916 7.303972 25 H 3.396120 3.879434 6.389046 7.597642 8.506703 26 H 2.145366 3.390017 6.829572 8.061346 9.190687 27 H 1.083047 2.140244 6.445473 7.725710 8.812764 28 H 2.153903 1.081285 5.519854 6.851661 7.652077 29 H 5.143167 4.797037 1.084488 2.149456 3.387086 30 H 7.596904 7.255110 2.145163 1.083248 2.149398 31 H 9.273451 8.635970 3.382948 2.145481 1.084207 32 H 9.124480 8.193584 3.867225 3.396318 2.151614 33 H 7.205519 6.121277 3.396313 3.873641 3.395125 34 H 6.401436 5.401489 7.810164 8.794032 9.164894 35 H 6.297710 5.171454 8.183112 9.279773 9.577020 36 H 4.953863 4.036143 7.578934 8.745131 9.286260 37 H 6.882617 5.696582 4.118068 4.700383 4.549688 38 H 7.350146 6.039152 5.028460 5.674278 5.310726 39 H 8.306987 7.028520 5.799411 6.229332 5.802131 16 17 18 19 20 16 C 0.000000 17 C 1.383267 0.000000 18 C 8.289793 7.174729 0.000000 19 O 5.676167 4.689602 3.177895 0.000000 20 C 5.472871 4.623478 4.264865 3.975711 0.000000 21 N 5.651349 4.648315 3.226578 2.948611 1.170787 22 C 4.472910 3.644927 4.517264 1.393237 4.185937 23 H 4.575453 3.441214 5.731849 4.848023 2.897388 24 H 6.819075 5.593648 7.059319 6.654599 5.858759 25 H 8.382664 7.310473 8.335250 8.521833 6.677573 26 H 9.261621 8.218490 7.790061 8.691387 6.092193 27 H 8.811423 7.720842 5.690883 7.090620 4.412323 28 H 7.334972 6.116577 3.567582 4.680608 3.022257 29 H 3.867911 3.401211 7.312584 6.109879 3.370969 30 H 3.397990 3.873949 9.197166 7.470157 5.186954 31 H 2.148380 3.384914 9.841290 7.421315 6.432082 32 H 1.083466 2.140527 8.846438 6.006494 6.360311 33 H 2.153361 1.083056 6.877772 4.214717 5.000818 34 H 8.624728 7.624496 1.094855 3.486867 4.482627 35 H 8.846285 7.692942 1.094735 3.453218 5.250522 36 H 8.777758 7.622621 1.095681 4.076167 4.283913 37 H 3.769891 3.017615 4.817562 2.080637 3.446078 38 H 4.165033 3.232696 5.113764 2.064372 4.761080 39 H 4.835169 4.268962 5.102936 2.046804 4.996353 21 22 23 24 25 21 N 0.000000 22 C 3.428043 0.000000 23 H 3.114210 4.739025 0.000000 24 H 5.695477 6.784040 3.309336 0.000000 25 H 6.832630 8.734620 4.424855 2.475614 0.000000 26 H 6.412248 9.119168 4.849500 4.285571 2.475702 27 H 4.627234 7.740367 4.348529 4.954373 4.291470 28 H 2.667030 5.440508 3.203703 4.299021 4.960687 29 H 4.165791 5.632165 2.337375 5.249584 5.801064 30 H 6.002869 6.624846 4.667966 7.397397 7.981795 31 H 6.922862 6.241480 5.856608 8.334328 9.474727 32 H 6.427885 4.693134 5.536351 7.568007 9.274242 33 H 4.769090 3.164236 3.780769 5.472864 7.465410 34 H 3.549460 4.764008 6.392715 8.028519 9.235497 35 H 4.156075 4.844556 6.408023 7.339864 8.761707 36 H 3.402264 5.353865 5.685096 6.831608 7.825081 37 H 2.946260 1.100981 4.139263 6.623387 8.388286 38 H 4.029041 1.099826 4.639060 6.284894 8.411388 39 H 4.288039 1.096553 5.771854 7.854150 9.824492 26 27 28 29 30 26 H 0.000000 27 H 2.474488 0.000000 28 H 4.288367 2.475365 0.000000 29 H 5.967063 5.615581 5.037099 0.000000 30 H 8.263709 7.997238 7.406425 2.477461 0.000000 31 H 10.148871 9.799436 8.695124 4.283049 2.473897 32 H 10.259765 9.793710 8.192007 4.951291 4.290816 33 H 8.509444 7.965121 6.134938 4.285673 4.956829 34 H 8.536665 6.305429 4.345317 7.714536 9.428851 35 H 8.382743 6.405163 4.258715 8.144155 10.035386 36 H 7.048803 4.867951 3.020982 7.321335 9.368174 37 H 8.672789 7.329533 5.212192 4.690040 5.592547 38 H 9.091112 7.965753 5.672621 5.689240 6.693046 39 H 10.188183 8.741805 6.444223 6.443965 7.135066 31 32 33 34 35 31 H 0.000000 32 H 2.473850 0.000000 33 H 4.289947 2.483974 0.000000 34 H 10.045680 9.153483 7.389539 0.000000 35 H 10.528039 9.320573 7.256049 1.761970 0.000000 36 H 10.260279 9.428313 7.406887 1.763005 1.762930 37 H 5.373101 4.162892 2.862620 5.014866 5.352719 38 H 6.144983 4.297834 2.481273 5.533020 5.313559 39 H 6.469538 4.855305 3.793304 5.166684 5.360091 36 37 38 39 36 H 0.000000 37 H 5.522843 0.000000 38 H 5.895250 1.773566 0.000000 39 H 6.037703 1.774483 1.774092 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882366 0.2152105 0.1519681 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2053.1566771777 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2053.1247813091 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46839851 A.U. after 9 cycles Convg = 0.6924D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14246600D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023522 -0.000012334 -0.000017251 2 16 0.000121024 0.000007976 -0.000034502 3 7 0.000043229 -0.000015951 -0.000062463 4 6 0.000034785 0.000032918 -0.000017029 5 6 0.000019436 0.000042915 -0.000015133 6 13 -0.000119009 -0.000059938 0.000026432 7 8 0.000027610 -0.000012608 0.000034384 8 6 -0.000007585 -0.000011585 -0.000011949 9 6 -0.000026923 -0.000019931 -0.000011294 10 6 -0.000015694 -0.000026955 -0.000014228 11 6 0.000015499 -0.000028226 -0.000020488 12 6 0.000036385 -0.000018830 -0.000021903 13 6 0.000056926 0.000209619 0.000067724 14 6 0.000027233 0.000249592 0.000087210 15 6 0.000056460 0.000136008 -0.000018892 16 6 0.000018586 -0.000035117 -0.000103733 17 6 0.000045826 -0.000064337 -0.000122909 18 6 -0.000098171 0.000082753 -0.000017246 19 8 -0.000179426 -0.000174957 0.000024705 20 6 0.000067389 -0.000071021 0.000041646 21 7 0.000035663 -0.000069323 0.000043294 22 6 -0.000127761 -0.000168217 0.000142140 23 1 0.000003070 0.000007267 0.000002571 24 1 -0.000001513 -0.000000331 -0.000000360 25 1 -0.000004207 -0.000000882 -0.000000182 26 1 -0.000002683 -0.000002473 -0.000001110 27 1 0.000001971 -0.000002832 -0.000001840 28 1 0.000004567 -0.000001827 -0.000002912 29 1 -0.000007027 0.000035285 -0.000002898 30 1 0.000009389 0.000045416 -0.000004931 31 1 0.000003665 0.000014499 -0.000001499 32 1 0.000008579 -0.000020211 -0.000004621 33 1 -0.000003064 -0.000031092 0.000000705 34 1 -0.000010884 0.000005140 -0.000002769 35 1 -0.000013034 0.000006854 -0.000000796 36 1 -0.000007328 0.000014643 -0.000002770 37 1 -0.000002607 -0.000020473 0.000014713 38 1 -0.000015941 -0.000017558 0.000009750 39 1 -0.000017955 -0.000003874 0.000020434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249592 RMS 0.000058861 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 78 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17247 NET REACTION COORDINATE UP TO THIS POINT = 13.44221 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.900014 -1.403103 -0.635401 2 16 0 1.242123 -0.023663 -1.581296 3 7 0 -0.432946 -0.023147 -1.320228 4 6 0 -0.950824 -0.736342 -0.391011 5 6 0 -2.381028 -0.719908 -0.116395 6 13 0 1.162532 2.469027 0.445353 7 8 0 1.764273 1.218428 -0.857480 8 6 0 1.824494 -2.656373 -1.236397 9 6 0 2.318409 -3.759160 -0.555197 10 6 0 2.887506 -3.597043 0.704112 11 6 0 2.965590 -2.337338 1.285134 12 6 0 2.471149 -1.224702 0.616044 13 6 0 -2.857333 -1.467159 0.962646 14 6 0 -4.213142 -1.476382 1.255099 15 6 0 -5.091239 -0.736443 0.473007 16 6 0 -4.619079 0.018127 -0.599419 17 6 0 -3.268127 0.028975 -0.896397 18 6 0 2.799099 3.319197 1.061183 19 8 0 -0.090399 3.410756 -0.258977 20 6 0 -0.076758 0.480536 2.426671 21 7 0 0.401957 1.251951 1.687422 22 6 0 -1.438437 3.148517 -0.493821 23 1 0 -0.349421 -1.396065 0.240200 24 1 0 1.384752 -2.770727 -2.222066 25 1 0 2.265629 -4.741108 -1.009542 26 1 0 3.277441 -4.459249 1.232315 27 1 0 3.410339 -2.214469 2.264977 28 1 0 2.522441 -0.241259 1.062563 29 1 0 -2.158858 -2.017194 1.583684 30 1 0 -4.582647 -2.050386 2.096171 31 1 0 -6.151132 -0.741141 0.701292 32 1 0 -5.308907 0.599121 -1.199814 33 1 0 -2.880652 0.611351 -1.723264 34 1 0 2.601675 4.031799 1.868604 35 1 0 3.293326 3.872140 0.255933 36 1 0 3.521154 2.588965 1.443156 37 1 0 -1.865400 2.445660 0.238225 38 1 0 -1.592025 2.715768 -1.493186 39 1 0 -2.016816 4.078605 -0.439688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797329 0.000000 3 N 2.795706 1.695291 0.000000 4 C 2.937954 2.594939 1.280738 0.000000 5 C 4.366170 3.969624 2.393682 1.456422 0.000000 6 Al 4.087211 3.213587 3.445832 3.929398 4.800175 7 O 2.634420 1.529490 2.565816 3.377939 4.635717 8 C 1.391972 2.718321 3.469429 3.479021 4.763477 9 C 2.394262 4.020598 4.702448 4.455589 5.613760 10 C 2.753690 4.549661 5.281675 4.910772 6.058761 11 C 2.386777 4.066922 4.867591 4.550929 5.759053 12 C 1.387132 2.789498 3.691429 3.600355 4.933042 13 C 5.018985 5.035957 3.629647 2.449746 1.396274 14 C 6.399222 6.317867 4.799384 3.728278 2.410372 15 C 7.109896 6.696245 5.042240 4.229605 2.773610 16 C 6.672314 5.943023 4.247939 3.750833 2.405594 17 C 5.369232 4.562260 2.867160 2.492192 1.398633 18 C 5.097731 4.536693 5.223839 5.711233 6.673437 19 O 5.222707 3.913997 3.610440 4.237474 4.725430 20 C 4.102683 4.249407 3.797344 3.191256 3.635644 21 N 3.832622 3.607989 3.371779 3.178555 3.858366 22 C 5.646463 4.293102 3.428325 3.916690 3.999454 23 H 2.413852 2.781069 2.080100 1.093320 2.170663 24 H 2.157173 2.824409 3.415631 3.598111 4.777113 25 H 3.378748 4.860942 5.444079 5.173616 6.209604 26 H 3.837407 5.633236 6.321507 5.862888 6.915198 27 H 3.369212 4.928956 5.694421 5.315908 6.437746 28 H 2.149507 2.945599 3.802576 3.797573 5.065872 29 H 4.666464 5.055486 3.922717 2.645629 2.150019 30 H 7.064372 7.180481 5.744693 4.593791 3.393044 31 H 8.188156 7.770792 6.107349 5.313789 3.857817 32 H 7.503067 6.591615 4.916982 4.629310 3.389116 33 H 5.300589 4.173808 2.560525 2.704701 2.145671 34 H 6.024992 5.495177 5.984994 6.360918 7.165631 35 H 5.528470 4.770758 5.616284 6.298370 7.309160 36 H 4.783837 4.600774 5.485830 5.866892 6.943817 37 H 5.454772 4.366338 3.252031 3.370092 3.226832 38 H 5.467654 3.942670 2.979100 3.680081 3.784435 39 H 6.740103 5.362141 4.484235 4.931777 4.823162 6 7 8 9 10 6 Al 0.000000 7 O 1.903540 0.000000 8 C 5.434721 3.893749 0.000000 9 C 6.413069 5.017451 1.387129 0.000000 10 C 6.311869 5.185458 2.404253 1.391406 0.000000 11 C 5.201672 4.321739 2.786038 2.413967 1.389440 12 C 3.922404 2.939359 2.428864 2.796177 2.410209 13 C 5.649821 5.646634 5.307497 5.860496 6.132407 14 C 6.717129 6.888721 6.637241 7.151881 7.431015 15 C 7.027479 7.251880 7.378045 8.068265 8.479198 16 C 6.365963 6.500346 7.005592 7.899278 8.433117 17 C 5.233058 5.171205 5.767277 6.758385 7.321301 18 C 1.944321 3.027435 6.475813 7.276460 6.926015 19 O 1.718362 2.933311 6.436786 7.569530 7.674939 20 C 3.068478 3.836603 5.183919 5.709937 5.327356 21 N 1.898021 2.886790 5.084026 5.814926 5.536930 22 C 2.847594 3.756972 6.700364 7.863438 8.102555 23 H 4.155361 3.536690 2.914552 3.651600 3.941727 24 H 5.883836 4.233141 1.085353 2.151085 3.391693 25 H 7.437714 5.982520 2.142939 1.083254 2.152260 26 H 7.286505 6.236420 3.384666 2.145942 1.083719 27 H 5.504435 4.923825 3.869083 3.395844 2.149690 28 H 3.094503 2.528254 3.406629 3.877422 3.394561 29 H 5.696807 5.640876 4.922245 5.258819 5.360537 30 H 7.493822 7.726097 7.247391 7.587768 7.754557 31 H 7.991268 8.302007 8.428129 9.078564 9.479090 32 H 6.934166 7.108489 7.841236 8.808297 9.402867 33 H 4.949868 4.763764 5.749213 6.891733 7.541510 34 H 2.557153 4.005975 7.414626 8.164195 7.722498 35 H 2.558298 3.258816 6.856092 7.735964 7.493614 36 H 2.563804 3.202800 6.129619 6.763039 6.262140 37 H 3.035098 3.985121 6.466882 7.525527 7.702040 38 H 3.377336 3.729731 6.371691 7.622074 8.046484 39 H 3.671824 4.759391 7.794250 8.957571 9.180208 11 12 13 14 15 11 C 0.000000 12 C 1.389285 0.000000 13 C 5.896410 5.345245 0.000000 14 C 7.230238 6.719485 1.387023 0.000000 15 C 8.254387 7.579483 2.400839 1.389328 0.000000 16 C 8.162534 7.300227 2.783859 2.416108 1.393703 17 C 7.015536 6.066175 2.421407 2.790715 2.405176 18 C 5.663413 4.577414 7.410407 8.497453 8.891097 19 O 6.690585 5.367929 5.739542 6.570659 6.537849 20 C 4.301093 3.560624 3.697091 4.723535 5.517505 21 N 4.429114 3.400474 4.306023 5.378647 5.966885 22 C 7.256358 5.970068 5.043712 5.669868 5.419468 23 H 3.600997 2.850655 2.610864 3.995599 4.793135 24 H 3.871347 3.409591 5.462322 6.715834 7.303437 25 H 3.396115 3.879417 6.391636 7.600099 8.506398 26 H 2.145355 3.390013 6.830869 8.062682 9.190791 27 H 1.083046 2.140256 6.445018 7.725419 8.813203 28 H 2.153942 1.081282 5.518585 6.850597 7.652510 29 H 5.143111 4.795971 1.084479 2.149542 3.387150 30 H 7.597105 7.254555 2.145166 1.083243 2.149365 31 H 9.273799 8.636251 3.382975 2.145481 1.084209 32 H 9.124969 8.194690 3.867294 3.396323 2.151614 33 H 7.205815 6.122518 3.396301 3.873604 3.395122 34 H 6.406151 5.405252 7.801286 8.783973 9.157770 35 H 6.302720 5.175274 8.175462 9.271035 9.570115 36 H 4.960048 4.041124 7.574175 8.739665 9.282933 37 H 6.878339 5.693853 4.101081 4.682770 4.537283 38 H 7.350157 6.040327 5.012883 5.656629 5.294165 39 H 8.304439 7.027195 5.781740 6.209190 5.785308 16 17 18 19 20 16 C 0.000000 17 C 1.383252 0.000000 18 C 8.287583 7.174184 0.000000 19 O 5.668754 4.684090 3.178113 0.000000 20 C 5.477565 4.629419 4.265338 3.974805 0.000000 21 N 5.653562 4.652022 3.226758 2.948104 1.170786 22 C 4.463964 3.638870 4.517065 1.393243 4.183487 23 H 4.575465 3.441140 5.728951 4.839607 2.894241 24 H 6.815914 5.589724 7.061676 6.651354 5.858112 25 H 8.379602 7.306775 8.339125 8.518633 6.675320 26 H 9.260517 8.217058 7.795018 8.689261 6.089221 27 H 8.812537 7.721997 5.695980 7.090039 4.410107 28 H 7.336946 6.118924 3.571188 4.680877 3.022849 29 H 3.867966 3.401190 7.302836 6.093978 3.359229 30 H 3.397981 3.873908 9.186609 7.453259 5.178593 31 H 2.148377 3.384879 9.834759 7.408971 6.431753 32 H 1.083463 2.140540 8.845942 6.001941 6.367169 33 H 2.153387 1.083055 6.880780 4.215010 5.010079 34 H 8.622064 7.623805 1.094855 3.487056 4.482958 35 H 8.842579 7.690933 1.094731 3.453636 5.250958 36 H 8.777512 7.623739 1.095676 4.076262 4.284594 37 H 3.765277 3.015854 4.816417 2.080685 3.442418 38 H 4.152005 3.222473 5.115750 2.064258 4.759997 39 H 4.825430 4.263082 5.101210 2.046891 4.992588 21 22 23 24 25 21 N 0.000000 22 C 3.426635 0.000000 23 H 3.109825 4.730536 0.000000 24 H 5.694903 6.781937 3.310559 0.000000 25 H 6.831080 8.731109 4.426020 2.475593 0.000000 26 H 6.410409 9.115764 4.849898 4.285572 2.475708 27 H 4.626014 7.738424 4.348023 4.954389 4.291473 28 H 2.667692 5.440723 3.202725 4.298992 4.960667 29 H 4.154015 5.614233 2.337695 5.254400 5.806945 30 H 5.993227 6.604748 4.668294 7.401075 7.986508 31 H 6.920104 6.226334 5.856739 8.333954 9.474627 32 H 6.432440 4.688111 5.536327 7.563461 9.269728 33 H 4.776889 3.166816 3.780482 5.466345 7.459385 34 H 3.549527 4.762745 6.389239 8.030494 9.239078 35 H 4.156269 4.845136 6.404985 7.342398 8.766164 36 H 3.402450 5.353739 5.684093 6.835522 7.830840 37 H 2.943810 1.100999 4.130018 6.620212 8.382837 38 H 4.029267 1.099814 4.632048 6.284433 8.409543 39 H 4.285444 1.096594 5.763200 7.852445 9.820968 26 27 28 29 30 26 H 0.000000 27 H 2.474487 0.000000 28 H 4.288389 2.475423 0.000000 29 H 5.969961 5.614181 5.033892 0.000000 30 H 8.266187 7.996452 7.404293 2.477599 0.000000 31 H 10.149103 9.799875 8.695474 4.283128 2.473854 32 H 10.258057 9.795219 8.194791 4.951341 4.290787 33 H 8.506970 7.966674 6.138501 4.285575 4.956785 34 H 8.541628 6.310857 4.349138 7.702867 9.415903 35 H 8.388422 6.410675 4.262038 8.134709 10.024657 36 H 7.055577 4.874489 3.025301 7.314300 9.360640 37 H 8.666879 7.325158 5.210779 4.670486 5.572236 38 H 9.089606 7.965844 5.674918 5.673567 6.674093 39 H 10.184287 8.739108 6.443822 6.424405 7.111863 31 32 33 34 35 31 H 0.000000 32 H 2.473833 0.000000 33 H 4.289960 2.484064 0.000000 34 H 10.037689 9.152911 7.393029 0.000000 35 H 10.520385 9.318277 7.257270 1.761983 0.000000 36 H 10.256368 9.429462 7.410823 1.763014 1.762936 37 H 5.360749 4.163581 2.871039 5.012857 5.352347 38 H 6.127921 4.287362 2.478319 5.533597 5.316321 39 H 6.451694 4.849997 3.796792 5.163415 5.359489 36 37 38 39 36 H 0.000000 37 H 5.521536 0.000000 38 H 5.897693 1.773549 0.000000 39 H 6.035995 1.774543 1.774156 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2885025 0.2151901 0.1520857 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2053.4477869784 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2053.4158667427 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46843032 A.U. after 9 cycles Convg = 0.7383D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14193562D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022962 -0.000012337 -0.000017378 2 16 0.000118394 0.000007663 -0.000034228 3 7 0.000039968 -0.000020354 -0.000057632 4 6 0.000038523 0.000034655 -0.000015825 5 6 0.000020932 0.000042150 -0.000014426 6 13 -0.000116645 -0.000058414 0.000026537 7 8 0.000026850 -0.000011848 0.000035030 8 6 -0.000008149 -0.000011404 -0.000011480 9 6 -0.000026769 -0.000020188 -0.000011296 10 6 -0.000015236 -0.000026933 -0.000014903 11 6 0.000016413 -0.000027833 -0.000020672 12 6 0.000036650 -0.000019145 -0.000022138 13 6 0.000052068 0.000206211 0.000066243 14 6 0.000028649 0.000244693 0.000085876 15 6 0.000053252 0.000135414 -0.000021132 16 6 0.000019806 -0.000034425 -0.000101044 17 6 0.000040990 -0.000064984 -0.000122107 18 6 -0.000096598 0.000081014 -0.000015683 19 8 -0.000176125 -0.000169201 0.000023860 20 6 0.000070082 -0.000061992 0.000043064 21 7 0.000031872 -0.000069599 0.000045268 22 6 -0.000136300 -0.000167141 0.000144760 23 1 -0.000000355 0.000009532 -0.000002355 24 1 -0.000001628 -0.000000528 -0.000000486 25 1 -0.000004301 -0.000001161 -0.000000295 26 1 -0.000002649 -0.000002593 -0.000001231 27 1 0.000001931 -0.000002812 -0.000002091 28 1 0.000004937 -0.000001933 -0.000002788 29 1 -0.000006842 0.000028820 -0.000000985 30 1 0.000009572 0.000044229 -0.000004612 31 1 0.000004559 0.000014802 -0.000002059 32 1 0.000007771 -0.000018790 -0.000006033 33 1 -0.000005216 -0.000032549 -0.000000797 34 1 -0.000010940 0.000005314 -0.000002511 35 1 -0.000012553 0.000007145 -0.000001009 36 1 -0.000006904 0.000014026 -0.000002437 37 1 0.000001211 -0.000005442 0.000003140 38 1 -0.000015022 -0.000011319 0.000018493 39 1 -0.000005162 -0.000022741 0.000017363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244693 RMS 0.000058070 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 79 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17247 NET REACTION COORDINATE UP TO THIS POINT = 13.61467 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.900971 -1.403587 -0.636103 2 16 0 1.243946 -0.023565 -1.581825 3 7 0 -0.431455 -0.023763 -1.322412 4 6 0 -0.949400 -0.735020 -0.391697 5 6 0 -2.379658 -0.717990 -0.117464 6 13 0 1.160454 2.467885 0.445895 7 8 0 1.765107 1.218063 -0.856390 8 6 0 1.824130 -2.656878 -1.236896 9 6 0 2.317278 -3.759986 -0.555674 10 6 0 2.886882 -3.598192 0.703458 11 6 0 2.966294 -2.338477 1.284252 12 6 0 2.472671 -1.225494 0.615105 13 6 0 -2.855735 -1.459160 0.965877 14 6 0 -4.211476 -1.466480 1.258730 15 6 0 -5.089717 -0.731012 0.472591 16 6 0 -4.617804 0.017214 -0.604396 17 6 0 -3.266912 0.026374 -0.901617 18 6 0 2.795058 3.322635 1.060548 19 8 0 -0.095548 3.405620 -0.258173 20 6 0 -0.073952 0.477800 2.428752 21 7 0 0.403211 1.249643 1.688951 22 6 0 -1.444100 3.141764 -0.488206 23 1 0 -0.348035 -1.393136 0.241195 24 1 0 1.383909 -2.771020 -2.222374 25 1 0 2.263436 -4.741965 -1.009831 26 1 0 3.276148 -4.460677 1.231698 27 1 0 3.411394 -2.215853 2.263965 28 1 0 2.524967 -0.242003 1.061397 29 1 0 -2.157086 -2.005465 1.589991 30 1 0 -4.580822 -2.035417 2.103306 31 1 0 -6.149542 -0.734233 0.701221 32 1 0 -5.307755 0.594742 -1.207992 33 1 0 -2.879524 0.603929 -1.731907 34 1 0 2.596051 4.035124 1.867683 35 1 0 3.287541 3.876455 0.254832 36 1 0 3.519128 2.594457 1.442622 37 1 0 -1.867596 2.438141 0.245051 38 1 0 -1.600628 2.709162 -1.487126 39 1 0 -2.023433 4.071075 -0.431727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797368 0.000000 3 N 2.795558 1.695365 0.000000 4 C 2.937913 2.594868 1.280775 0.000000 5 C 4.366098 3.969519 2.393605 1.456410 0.000000 6 Al 4.087466 3.213400 3.445198 3.925767 4.795786 7 O 2.634394 1.529544 2.565968 3.376244 4.633939 8 C 1.391976 2.718442 3.468180 3.478559 4.762798 9 C 2.394242 4.020680 4.701359 4.455165 5.613107 10 C 2.753676 4.549693 5.281292 4.910619 6.058540 11 C 2.386775 4.066903 4.867987 4.551103 5.759339 12 C 1.387112 2.789427 3.692164 3.600665 4.933489 13 C 5.019530 5.035782 3.629569 2.449796 1.396284 14 C 6.399715 6.317624 4.799196 3.728281 2.410332 15 C 7.109942 6.695998 5.041988 4.229566 2.773582 16 C 6.671890 5.942823 4.247676 3.750771 2.405604 17 C 5.368641 4.562128 2.866950 2.492107 1.398641 18 C 5.100509 4.537085 5.223721 5.709163 6.670236 19 O 5.220862 3.912239 3.606398 4.229869 4.716049 20 C 4.102837 4.251229 3.801395 3.192534 3.637225 21 N 3.832596 3.609137 3.374395 3.177663 3.857340 22 C 5.645492 4.294287 3.426647 3.909410 3.988787 23 H 2.414081 2.780922 2.080146 1.093302 2.170702 24 H 2.157193 2.824606 3.413634 3.597361 4.775983 25 H 3.378731 4.861052 5.442570 5.173009 6.208624 26 H 3.837394 5.633269 6.321076 5.862695 6.914917 27 H 3.369205 4.928900 5.695159 5.316195 6.438250 28 H 2.149454 2.945396 3.804025 3.798128 5.066717 29 H 4.667502 5.055231 3.922631 2.645680 2.150007 30 H 7.065211 7.180226 5.744523 4.593832 3.393015 31 H 8.188237 7.770522 6.107076 5.313750 3.857789 32 H 7.502407 6.591421 4.916700 4.629239 3.389140 33 H 5.299438 4.173641 2.560220 2.704501 2.145638 34 H 6.027575 5.495476 5.984736 6.358403 7.161744 35 H 5.531291 4.770718 5.615187 6.295663 7.305112 36 H 4.787889 4.601932 5.487039 5.866676 6.942755 37 H 5.453201 4.367970 3.252755 3.364146 3.217886 38 H 5.468102 3.945677 2.977075 3.672390 3.772033 39 H 6.739039 5.363261 4.482791 4.924804 4.812568 6 7 8 9 10 6 Al 0.000000 7 O 1.903577 0.000000 8 C 5.434652 3.894026 0.000000 9 C 6.413092 5.017598 1.387121 0.000000 10 C 6.312224 5.185346 2.404264 1.391417 0.000000 11 C 5.202404 4.321362 2.786055 2.413967 1.389427 12 C 3.923212 2.938863 2.428862 2.796161 2.410201 13 C 5.641085 5.642727 5.309226 5.862506 6.133675 14 C 6.708022 6.884769 6.638805 7.153800 7.432308 15 C 7.021274 7.249393 7.377845 8.068183 8.479396 16 C 6.363739 6.499777 7.003524 7.897150 8.432197 17 C 5.232432 5.171401 5.764631 6.755692 7.320036 18 C 1.944306 3.027322 6.478853 7.280383 6.930641 19 O 1.718314 2.933481 6.434047 7.566780 7.672875 20 C 3.068537 3.836963 5.183232 5.708205 5.325118 21 N 1.898083 2.886957 5.083355 5.813637 5.535460 22 C 2.847869 3.759680 6.698217 7.860449 8.099658 23 H 4.150292 3.533896 2.915493 3.652515 3.942162 24 H 5.883512 4.233675 1.085353 2.151074 3.391701 25 H 7.437583 5.982792 2.142927 1.083254 2.152269 26 H 7.286880 6.236300 3.384672 2.145950 1.083719 27 H 5.505407 4.923276 3.869100 3.395850 2.149687 28 H 3.095841 2.527269 3.406603 3.877404 3.394570 29 H 5.685586 5.635558 4.926024 5.263284 5.363239 30 H 7.482579 7.721123 7.250281 7.591317 7.756831 31 H 7.984660 8.299354 8.428067 9.078656 9.479410 32 H 6.934100 7.108976 7.838218 8.805129 9.401404 33 H 4.953643 4.766161 5.744760 6.887236 7.539248 34 H 2.557080 4.005856 7.417356 8.167871 7.727063 35 H 2.558334 3.258783 6.859392 7.740385 7.498809 36 H 2.563752 3.202578 6.134277 6.768795 6.268572 37 H 3.034850 3.987267 6.464072 7.521377 7.697565 38 H 3.379106 3.734886 6.370712 7.620201 8.044819 39 H 3.671183 4.761624 7.792137 8.954477 9.177009 11 12 13 14 15 11 C 0.000000 12 C 1.389299 0.000000 13 C 5.896658 5.345049 0.000000 14 C 7.230589 6.719386 1.387029 0.000000 15 C 8.254820 7.579877 2.400876 1.389329 0.000000 16 C 8.163015 7.301120 2.783941 2.416130 1.393716 17 C 7.015939 6.067161 2.421449 2.790683 2.405140 18 C 5.668118 4.581248 7.403107 8.489194 8.885236 19 O 6.689440 5.367084 5.725646 6.555853 6.525907 20 C 4.299348 3.560311 3.691901 4.718928 5.517761 21 N 4.428067 3.400311 4.298974 5.371941 5.964460 22 C 7.254393 5.969199 5.027482 5.652085 5.404817 23 H 3.600890 2.850315 2.611146 3.995865 4.793277 24 H 3.871364 3.409595 5.464476 6.717755 7.302897 25 H 3.396112 3.879402 6.394227 7.602609 8.506126 26 H 2.145345 3.390010 6.832258 8.064147 9.190993 27 H 1.083046 2.140268 6.444728 7.725296 8.813776 28 H 2.153982 1.081280 5.517477 6.849668 7.653054 29 H 5.143287 4.795144 1.084471 2.149594 3.387202 30 H 7.597476 7.254135 2.145167 1.083243 2.149343 31 H 9.274265 8.636626 3.383006 2.145484 1.084210 32 H 9.125510 8.195851 3.867380 3.396348 2.151633 33 H 7.206147 6.123826 3.396313 3.873576 3.395119 34 H 6.410949 5.409093 7.792457 8.773875 9.150594 35 H 6.307795 5.179160 8.167877 9.262290 9.563191 36 H 4.966341 4.046219 7.569543 8.734258 9.279651 37 H 6.874773 5.691844 4.084723 4.665552 4.525192 38 H 7.349556 6.040915 4.996742 5.638460 5.277218 39 H 8.302067 7.025985 5.764506 6.189482 5.768876 16 17 18 19 20 16 C 0.000000 17 C 1.383233 0.000000 18 C 8.285432 7.173766 0.000000 19 O 5.661446 4.678769 3.178288 0.000000 20 C 5.482583 4.635746 4.265711 3.973936 0.000000 21 N 5.655875 4.655882 3.226937 2.947591 1.170782 22 C 4.455189 3.633071 4.516836 1.393243 4.181226 23 H 4.575483 3.441057 5.726157 4.831271 2.891527 24 H 6.812684 5.585691 7.064103 6.648140 5.857744 25 H 8.376493 7.302980 8.343073 8.515453 6.673319 26 H 9.259440 8.215613 7.800044 8.687157 6.086433 27 H 8.813745 7.723229 5.701135 7.089484 4.408010 28 H 7.339022 6.121382 3.574856 4.681188 3.023600 29 H 3.868035 3.401205 7.293332 6.078280 3.348070 30 H 3.397986 3.873874 9.176037 7.436339 5.170497 31 H 2.148378 3.384844 9.828182 7.396598 6.431654 32 H 1.083466 2.140548 8.845522 5.997524 6.374345 33 H 2.153401 1.083061 6.884043 4.215672 5.019784 34 H 8.619425 7.623217 1.094857 3.487154 4.483109 35 H 8.838919 7.689041 1.094730 3.454005 5.251325 36 H 8.777365 7.625015 1.095674 4.076343 4.285198 37 H 3.761129 3.014889 4.815362 2.080722 3.439280 38 H 4.138738 3.211958 5.117523 2.064133 4.758552 39 H 4.816053 4.257540 5.099500 2.046873 4.989433 21 22 23 24 25 21 N 0.000000 22 C 3.425302 0.000000 23 H 3.105584 4.722150 0.000000 24 H 5.694380 6.779822 3.311701 0.000000 25 H 6.829585 8.727605 4.427132 2.475571 0.000000 26 H 6.408635 9.112404 4.850320 4.285571 2.475714 27 H 4.624875 7.736557 4.347616 4.954406 4.291478 28 H 2.668461 5.441015 3.201871 4.298964 4.960649 29 H 4.142541 5.596536 2.338133 5.259168 5.812790 30 H 5.983635 6.584691 4.668669 7.404771 7.991301 31 H 6.917365 6.211221 5.856899 8.333594 9.474588 32 H 6.437104 4.683294 5.536301 7.558815 9.265130 33 H 4.784932 3.169833 3.780190 5.459643 7.453188 34 H 3.549563 4.761420 6.385853 8.032525 9.242727 35 H 4.156465 4.845647 6.402045 7.345018 8.770708 36 H 3.402667 5.353622 5.683245 6.839569 7.836732 37 H 2.941758 1.100954 4.121622 6.617841 8.378190 38 H 4.029024 1.099767 4.624384 6.283346 8.407026 39 H 4.283265 1.096557 5.754771 7.850520 9.817389 26 27 28 29 30 26 H 0.000000 27 H 2.474490 0.000000 28 H 4.288413 2.475481 0.000000 29 H 5.972979 5.613063 5.030987 0.000000 30 H 8.268831 7.995866 7.402307 2.477677 0.000000 31 H 10.149455 9.800452 8.695926 4.283182 2.473824 32 H 10.256351 9.796810 8.197671 4.951414 4.290788 33 H 8.504439 7.968300 6.142205 4.285541 4.956755 34 H 8.546675 6.316371 4.353041 7.691433 9.402897 35 H 8.394175 6.416243 4.265415 8.125490 10.013901 36 H 7.062468 4.881116 3.029719 7.307559 9.353150 37 H 8.661713 7.321435 5.210010 4.651699 5.552245 38 H 9.087438 7.965351 5.676696 5.657384 6.654606 39 H 10.180538 8.736679 6.443603 6.405431 7.089138 31 32 33 34 35 31 H 0.000000 32 H 2.473838 0.000000 33 H 4.289966 2.484125 0.000000 34 H 10.029596 9.152386 7.396761 0.000000 35 H 10.512670 9.316040 7.258736 1.761994 0.000000 36 H 10.252465 9.430720 7.415024 1.763029 1.762950 37 H 5.348561 4.164631 2.880398 5.010732 5.352035 38 H 6.110520 4.276854 2.475379 5.533989 5.318946 39 H 6.434231 4.845024 3.800588 5.160253 5.358702 36 37 38 39 36 H 0.000000 37 H 5.520454 0.000000 38 H 5.899871 1.773460 0.000000 39 H 6.034366 1.774483 1.774103 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2887619 0.2151651 0.1522007 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2053.7232055545 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2053.6912623807 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46846141 A.U. after 9 cycles Convg = 0.7284D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14135660D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 114 vectors produced by pass 0 Test12= 3.68D-10 1.00D-07 XBig12= 1.23D-01 9.74D-02. AX will form 114 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 1 Test12= 3.68D-10 1.00D-07 XBig12= 3.92D-02 3.51D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 2 Test12= 3.68D-10 1.00D-07 XBig12= 7.47D-04 5.51D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 3 Test12= 3.68D-10 1.00D-07 XBig12= 8.12D-06 3.73D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 4 Test12= 3.68D-10 1.00D-07 XBig12= 7.39D-08 2.89D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 67 vectors produced by pass 5 Test12= 3.68D-10 1.00D-07 XBig12= 5.76D-10 2.09D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 6 Test12= 3.68D-10 1.00D-07 XBig12= 3.76D-12 1.91D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 641 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014765 0.000016244 0.000000862 2 16 0.000116667 0.000003235 -0.000014894 3 7 0.000061037 -0.000016640 -0.000036022 4 6 -0.000001045 0.000051211 -0.000002695 5 6 0.000027755 0.000056644 -0.000005337 6 13 -0.000091583 -0.000044240 0.000013070 7 8 -0.000009798 -0.000046296 0.000036048 8 6 -0.000029763 0.000012283 -0.000004175 9 6 -0.000023242 -0.000010970 -0.000008937 10 6 -0.000020511 -0.000028933 -0.000007852 11 6 0.000024602 -0.000028570 -0.000015217 12 6 -0.000005175 -0.000008088 -0.000054391 13 6 0.000065303 0.000205430 0.000041683 14 6 0.000054463 0.000242137 0.000066772 15 6 0.000043110 0.000135029 -0.000026876 16 6 0.000084558 -0.000042411 -0.000091503 17 6 0.000023903 -0.000085152 -0.000118397 18 6 -0.000117951 0.000059482 -0.000016505 19 8 -0.000155795 -0.000159847 0.000024679 20 6 0.000076077 -0.000064727 0.000045636 21 7 0.000019863 -0.000085289 0.000011370 22 6 -0.000114898 -0.000171400 0.000142361 23 1 0.000001420 0.000007466 -0.000002064 24 1 -0.000007476 -0.000003725 -0.000006929 25 1 -0.000006689 -0.000002650 -0.000003674 26 1 0.000001131 -0.000010005 0.000002704 27 1 0.000000951 -0.000001285 0.000001049 28 1 0.000000483 0.000000965 -0.000004309 29 1 0.000005898 0.000026758 0.000003327 30 1 0.000011227 0.000040145 -0.000003775 31 1 -0.000000813 0.000014436 -0.000001093 32 1 0.000007628 -0.000016522 -0.000006095 33 1 -0.000006408 -0.000035647 -0.000001771 34 1 -0.000011950 0.000007662 0.000000955 35 1 -0.000009703 0.000011054 -0.000002608 36 1 -0.000005754 0.000008422 -0.000000776 37 1 0.000004537 -0.000015601 0.000018797 38 1 -0.000010670 -0.000017211 0.000007423 39 1 -0.000016154 -0.000003396 0.000019156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242137 RMS 0.000057010 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.900761 -1.403506 -0.636044 2 16 0 1.243879 -0.023584 -1.581807 3 7 0 -0.431425 -0.023654 -1.322327 4 6 0 -0.949367 -0.734884 -0.391612 5 6 0 -2.379540 -0.717890 -0.117412 6 13 0 1.160492 2.467879 0.445784 7 8 0 1.765009 1.218000 -0.856386 8 6 0 1.823899 -2.656796 -1.236819 9 6 0 2.317162 -3.759877 -0.555632 10 6 0 2.886810 -3.598093 0.703497 11 6 0 2.966152 -2.338370 1.284290 12 6 0 2.472399 -1.225414 0.615144 13 6 0 -2.855529 -1.459099 0.965843 14 6 0 -4.211266 -1.466506 1.258652 15 6 0 -5.089554 -0.731061 0.472577 16 6 0 -4.617626 0.017113 -0.604390 17 6 0 -3.266807 0.026252 -0.901669 18 6 0 2.794992 3.322449 1.060686 19 8 0 -0.095412 3.405766 -0.258210 20 6 0 -0.073821 0.477721 2.428687 21 7 0 0.403036 1.249433 1.688555 22 6 0 -1.443939 3.141633 -0.488033 23 1 0 -0.348004 -1.393048 0.241217 24 1 0 1.383628 -2.770984 -2.222283 25 1 0 2.263320 -4.741849 -1.009815 26 1 0 3.276171 -4.460576 1.231697 27 1 0 3.411223 -2.215700 2.264014 28 1 0 2.524618 -0.241921 1.061438 29 1 0 -2.156823 -2.005369 1.589907 30 1 0 -4.580578 -2.035504 2.103165 31 1 0 -6.149384 -0.734299 0.701202 32 1 0 -5.307608 0.594563 -1.207997 33 1 0 -2.879474 0.603607 -1.732075 34 1 0 2.595925 4.034799 1.867936 35 1 0 3.287575 3.876423 0.255131 36 1 0 3.519008 2.594184 1.442700 37 1 0 -1.867161 2.438010 0.245383 38 1 0 -1.600490 2.708871 -1.486887 39 1 0 -2.023435 4.070866 -0.431568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797262 0.000000 3 N 2.795366 1.695280 0.000000 4 C 2.937692 2.594771 1.280758 0.000000 5 C 4.365779 3.969342 2.393519 1.456320 0.000000 6 Al 4.087295 3.213326 3.445019 3.925612 4.795637 7 O 2.634250 1.529491 2.565761 3.376035 4.633685 8 C 1.391967 2.718317 3.468030 3.478379 4.762491 9 C 2.394230 4.020555 4.701268 4.455076 5.612908 10 C 2.753702 4.549610 5.281218 4.910548 6.058375 11 C 2.386778 4.066814 4.867843 4.550946 5.759093 12 C 1.387068 2.789311 3.691913 3.600370 4.933106 13 C 5.019107 5.035511 3.629395 2.449618 1.396209 14 C 6.399275 6.317344 4.799008 3.728087 2.410228 15 C 7.109552 6.695774 5.041851 4.229419 2.773524 16 C 6.671471 5.942578 4.247513 3.750586 2.405495 17 C 5.368289 4.561947 2.866851 2.491990 1.398588 18 C 5.100313 4.537032 5.223498 5.708883 6.669935 19 O 5.220782 3.912295 3.606407 4.229896 4.716100 20 C 4.102508 4.251082 3.801231 3.192347 3.637092 21 N 3.832105 3.608720 3.373795 3.177044 3.856761 22 C 5.645106 4.294101 3.426408 3.909128 3.988562 23 H 2.413844 2.780816 2.080113 1.093293 2.170620 24 H 2.157215 2.824526 3.413526 3.597211 4.775679 25 H 3.378710 4.860911 5.442488 5.172939 6.208444 26 H 3.837432 5.633198 6.321043 5.862686 6.914829 27 H 3.369197 4.928802 5.694985 5.316005 6.437978 28 H 2.149401 2.945286 3.803704 3.797754 5.066261 29 H 4.667021 5.054900 3.922409 2.645468 2.149917 30 H 7.064733 7.179912 5.744302 4.593607 3.392881 31 H 8.187851 7.770301 6.106941 5.313607 3.857735 32 H 7.502000 6.591192 4.916546 4.629058 3.389025 33 H 5.299098 4.173486 2.560135 2.704387 2.145559 34 H 6.027299 5.495382 5.984452 6.358029 7.161348 35 H 5.531284 4.770858 5.615152 6.295562 7.304977 36 H 4.787633 4.601800 5.486745 5.866325 6.942381 37 H 5.452650 4.367680 3.252513 3.363831 3.217740 38 H 5.467572 3.945346 2.976657 3.671926 3.771614 39 H 6.738686 5.363106 4.482526 4.924475 4.812243 6 7 8 9 10 6 Al 0.000000 7 O 1.903493 0.000000 8 C 5.434478 3.893872 0.000000 9 C 6.412930 5.017428 1.387124 0.000000 10 C 6.312101 5.185212 2.404297 1.391430 0.000000 11 C 5.202263 4.321228 2.786059 2.413955 1.389431 12 C 3.923035 2.938720 2.428821 2.796125 2.410217 13 C 5.640926 5.642407 5.308790 5.862184 6.133399 14 C 6.707900 6.884463 6.638327 7.153430 7.431995 15 C 7.021183 7.249139 7.377419 8.067861 8.479126 16 C 6.363628 6.499513 7.003070 7.896791 8.431894 17 C 5.232413 5.171217 5.764231 6.755385 7.319798 18 C 1.944219 3.027332 6.478651 7.280120 6.930362 19 O 1.718294 2.933480 6.433979 7.566731 7.672847 20 C 3.068577 3.836797 5.182902 5.707907 5.324836 21 N 1.898113 2.886639 5.082843 5.813213 5.535159 22 C 2.847633 3.759441 6.697852 7.860108 8.099324 23 H 4.150201 3.533713 2.915272 3.652391 3.942074 24 H 5.883371 4.233571 1.085365 2.151074 3.391733 25 H 7.437417 5.982612 2.142911 1.083259 2.152290 26 H 7.286786 6.236179 3.384714 2.145978 1.083731 27 H 5.505240 4.923130 3.869107 3.395858 2.149705 28 H 3.095624 2.527137 3.406554 3.877366 3.394584 29 H 5.685380 5.635177 4.925533 5.262906 5.362903 30 H 7.482463 7.720797 7.249746 7.590882 7.756458 31 H 7.984576 8.299106 8.427642 9.078334 9.479141 32 H 6.934019 7.108742 7.837765 8.804763 9.401099 33 H 4.953776 4.766082 5.744321 6.886875 7.538987 34 H 2.556995 4.005834 7.417073 8.167519 7.726679 35 H 2.558286 3.258971 6.859389 7.740292 7.498669 36 H 2.563668 3.202529 6.134004 6.768446 6.268205 37 H 3.034424 3.986851 6.463581 7.520903 7.697054 38 H 3.378803 3.734543 6.370193 7.619707 8.044342 39 H 3.671063 4.761473 7.791780 8.954145 9.176700 11 12 13 14 15 11 C 0.000000 12 C 1.389323 0.000000 13 C 5.896313 5.344569 0.000000 14 C 7.230224 6.718900 1.387016 0.000000 15 C 8.254497 7.579436 2.400878 1.389310 0.000000 16 C 8.162665 7.300657 2.783850 2.416026 1.393678 17 C 7.015671 6.066785 2.421368 2.790577 2.405095 18 C 5.667819 4.581008 7.402742 8.488871 8.884981 19 O 6.689364 5.366958 5.725685 6.555925 6.526013 20 C 4.299006 3.559894 3.691758 4.718840 5.517707 21 N 4.427790 3.399904 4.298454 5.371492 5.964018 22 C 7.253997 5.968736 5.027234 5.651898 5.404724 23 H 3.600732 2.850017 2.610963 3.995668 4.793125 24 H 3.871381 3.409575 5.464032 6.717248 7.302441 25 H 3.396115 3.879371 6.393926 7.602242 8.505801 26 H 2.145375 3.390053 6.832078 8.063926 9.190805 27 H 1.083049 2.140287 6.444367 7.724919 8.813433 28 H 2.154000 1.081279 5.516941 6.849134 7.652557 29 H 5.142875 4.794600 1.084461 2.149614 3.387210 30 H 7.597067 7.253616 2.145119 1.083214 2.149289 31 H 9.273944 8.636188 3.383023 2.145501 1.084214 32 H 9.125169 8.195406 3.867273 3.396223 2.151548 33 H 7.205903 6.123504 3.396188 3.873434 3.395038 34 H 6.410538 5.408751 7.791986 8.773451 9.150248 35 H 6.307626 5.179080 8.167658 9.262104 9.563079 36 H 4.965968 4.045933 7.569096 8.733855 9.279317 37 H 6.874158 5.691149 4.084531 4.665489 4.525312 38 H 7.349033 6.040328 4.996297 5.638077 5.276950 39 H 8.301715 7.025576 5.764170 6.189179 5.768628 16 17 18 19 20 16 C 0.000000 17 C 1.383174 0.000000 18 C 8.285206 7.173644 0.000000 19 O 5.661557 4.678985 3.178186 0.000000 20 C 5.482506 4.635758 4.265442 3.974082 0.000000 21 N 5.655375 4.655447 3.226928 2.947562 1.170780 22 C 4.455161 3.633117 4.516610 1.393237 4.181017 23 H 4.575289 3.440932 5.725894 4.831340 2.891362 24 H 6.812203 5.585257 7.063976 6.648111 5.857454 25 H 8.376127 7.302656 8.342814 8.515407 6.673038 26 H 9.259209 8.215439 7.799760 8.687159 6.086215 27 H 8.813376 7.722951 5.700775 7.089357 4.407626 28 H 7.338510 6.120973 3.574609 4.680988 3.023101 29 H 3.867935 3.401103 7.292886 6.078267 3.347862 30 H 3.397862 3.873740 9.175699 7.436412 5.170408 31 H 2.148365 3.384801 9.827934 7.396701 6.431614 32 H 1.083451 2.140487 8.845361 5.997661 6.374295 33 H 2.153327 1.083023 6.884126 4.216085 5.019907 34 H 8.619137 7.623043 1.094862 3.487044 4.482721 35 H 8.838849 7.689078 1.094735 3.453931 5.251143 36 H 8.777054 7.624803 1.095674 4.076247 4.284858 37 H 3.761371 3.015180 4.814834 2.080685 3.438838 38 H 4.138535 3.211781 5.117311 2.064114 4.758200 39 H 4.815871 4.257449 5.099431 2.046872 4.989262 21 22 23 24 25 21 N 0.000000 22 C 3.424803 0.000000 23 H 3.105086 4.721887 0.000000 24 H 5.693854 6.779514 3.311509 0.000000 25 H 6.829152 8.727274 4.427026 2.475529 0.000000 26 H 6.408418 9.112107 4.850302 4.285606 2.475754 27 H 4.624661 7.736109 4.347442 4.954426 4.291510 28 H 2.668055 5.440472 3.201533 4.298935 4.960616 29 H 4.142022 5.596219 2.337889 5.258683 5.812447 30 H 5.983237 6.584494 4.668435 7.404201 7.990863 31 H 6.916955 6.211146 5.856752 8.333133 9.474261 32 H 6.436640 4.683359 5.536108 7.558328 9.264746 33 H 4.784629 3.170170 3.780060 5.459140 7.452777 34 H 3.549535 4.761180 6.385488 8.032325 9.242382 35 H 4.156482 4.845558 6.401949 7.345108 8.770621 36 H 3.402658 5.353342 5.682901 6.839370 7.836387 37 H 2.940962 1.100955 4.121269 6.617448 8.377754 38 H 4.028339 1.099773 4.623938 6.282880 8.406536 39 H 4.282893 1.096576 5.754482 7.850201 9.817056 26 27 28 29 30 26 H 0.000000 27 H 2.474547 0.000000 28 H 4.288458 2.475492 0.000000 29 H 5.972753 5.612646 5.030399 0.000000 30 H 8.268551 7.995450 7.401753 2.477687 0.000000 31 H 10.149268 9.800108 8.695430 4.283218 2.473820 32 H 10.256111 9.796451 8.197183 4.951299 4.290644 33 H 8.504226 7.968066 6.141892 4.285387 4.956584 34 H 8.546282 6.315879 4.352684 7.690874 9.402452 35 H 8.394008 6.415985 4.265324 8.125181 10.013688 36 H 7.062091 4.880693 3.029466 7.307025 9.352728 37 H 8.661245 7.320739 5.209193 4.651372 5.552145 38 H 9.086996 7.964793 5.676059 5.656874 6.654209 39 H 10.180264 8.736280 6.443135 6.405059 7.088837 31 32 33 34 35 31 H 0.000000 32 H 2.473763 0.000000 33 H 4.289888 2.484064 0.000000 34 H 10.029257 9.152181 7.396834 0.000000 35 H 10.512560 9.316035 7.258981 1.761988 0.000000 36 H 10.252142 9.430473 7.414996 1.763031 1.762957 37 H 5.348714 4.165007 2.880998 5.010145 5.351675 38 H 6.110286 4.276775 2.475491 5.533789 5.318926 39 H 6.433990 4.844927 3.800790 5.160185 5.358749 36 37 38 39 36 H 0.000000 37 H 5.519852 0.000000 38 H 5.899567 1.773482 0.000000 39 H 6.034248 1.774515 1.774151 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2887773 0.2151859 0.1522125 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2053.7972944911 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2053.7653488238 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46846152 A.U. after 6 cycles Convg = 0.5683D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14141605D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022798 -0.000038182 -0.000031839 2 16 0.000105634 0.000011932 -0.000052415 3 7 0.000019928 -0.000014545 -0.000079853 4 6 0.000070593 0.000013370 -0.000026973 5 6 0.000028364 0.000035918 -0.000032829 6 13 -0.000129066 -0.000075445 0.000034191 7 8 0.000061004 0.000024002 0.000028894 8 6 0.000003620 -0.000033030 -0.000015925 9 6 -0.000036177 -0.000024787 -0.000011158 10 6 -0.000012386 -0.000020518 -0.000021639 11 6 0.000002153 -0.000021892 -0.000025083 12 6 0.000068255 -0.000026395 0.000013056 13 6 0.000029045 0.000187695 0.000093546 14 6 0.000017060 0.000229853 0.000099447 15 6 0.000051833 0.000124937 -0.000007144 16 6 -0.000032403 -0.000019942 -0.000122978 17 6 0.000051988 -0.000043791 -0.000125821 18 6 -0.000072162 0.000089989 -0.000004755 19 8 -0.000164848 -0.000162535 0.000023086 20 6 0.000066841 -0.000059601 0.000046409 21 7 0.000039095 -0.000053247 0.000061546 22 6 -0.000131465 -0.000154085 0.000129101 23 1 0.000002747 0.000009072 0.000005782 24 1 0.000003439 0.000002853 0.000006353 25 1 -0.000002309 0.000000276 0.000003138 26 1 -0.000006279 0.000005113 -0.000005089 27 1 0.000002535 -0.000003792 -0.000005215 28 1 0.000008302 -0.000003982 -0.000000594 29 1 -0.000006831 0.000024298 0.000008253 30 1 0.000002875 0.000033660 0.000010533 31 1 0.000008776 0.000013948 -0.000001649 32 1 0.000003238 -0.000012932 -0.000013773 33 1 0.000000260 -0.000016569 -0.000011022 34 1 -0.000010205 0.000001523 -0.000004849 35 1 -0.000014220 0.000003585 0.000001316 36 1 -0.000006679 0.000016116 -0.000002875 37 1 -0.000009526 -0.000018357 0.000012382 38 1 -0.000018135 -0.000011467 0.000010800 39 1 -0.000017691 -0.000013046 0.000015645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229853 RMS 0.000057399 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0005959041 Magnitude of analytic gradient = 0.0006208598 Magnitude of difference = 0.0001507550 Angle between gradients (degrees)= 14.0399 Pt121 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.900936 -1.403577 -0.636093 2 16 0 1.243939 -0.023557 -1.581833 3 7 0 -0.431462 -0.023746 -1.322420 4 6 0 -0.949392 -0.734991 -0.391692 5 6 0 -2.379645 -0.717981 -0.117466 6 13 0 1.160464 2.467878 0.445881 7 8 0 1.765111 1.218073 -0.856417 8 6 0 1.824085 -2.656869 -1.236878 9 6 0 2.317236 -3.759974 -0.555655 10 6 0 2.886848 -3.598175 0.703474 11 6 0 2.966253 -2.338461 1.284266 12 6 0 2.472630 -1.225480 0.615116 13 6 0 -2.855724 -1.459141 0.965831 14 6 0 -4.211459 -1.466443 1.258694 15 6 0 -5.089706 -0.730992 0.472596 16 6 0 -4.617802 0.017155 -0.604386 17 6 0 -3.266916 0.026295 -0.901616 18 6 0 2.795058 3.322560 1.060602 19 8 0 -0.095508 3.405643 -0.258172 20 6 0 -0.073873 0.477827 2.428797 21 7 0 0.403200 1.249624 1.688901 22 6 0 -1.444028 3.141745 -0.488192 23 1 0 -0.348012 -1.393057 0.241233 24 1 0 1.383862 -2.771013 -2.222355 25 1 0 2.263396 -4.741953 -1.009807 26 1 0 3.276122 -4.460657 1.231713 27 1 0 3.411351 -2.215833 2.263979 28 1 0 2.524923 -0.241987 1.061403 29 1 0 -2.157107 -2.005529 1.589861 30 1 0 -4.580799 -2.035380 2.103231 31 1 0 -6.149528 -0.734199 0.701228 32 1 0 -5.307765 0.594616 -1.207988 33 1 0 -2.879575 0.603707 -1.731964 34 1 0 2.596045 4.034999 1.867774 35 1 0 3.287573 3.876409 0.254932 36 1 0 3.519093 2.594348 1.442656 37 1 0 -1.867456 2.438064 0.245050 38 1 0 -1.600523 2.709155 -1.487135 39 1 0 -2.023420 4.071047 -0.431657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797366 0.000000 3 N 2.795542 1.695366 0.000000 4 C 2.937874 2.594855 1.280771 0.000000 5 C 4.366049 3.969503 2.393594 1.456404 0.000000 6 Al 4.087436 3.213385 3.445186 3.925734 4.795772 7 O 2.634395 1.529541 2.565970 3.376233 4.633934 8 C 1.391973 2.718436 3.468162 3.478524 4.762742 9 C 2.394239 4.020673 4.701347 4.455139 5.613057 10 C 2.753674 4.549689 5.281284 4.910595 6.058498 11 C 2.386773 4.066899 4.867975 4.551069 5.759291 12 C 1.387111 2.789424 3.692149 3.600622 4.933437 13 C 5.019468 5.035745 3.629531 2.449768 1.396246 14 C 6.399652 6.317586 4.799157 3.728255 2.410303 15 C 7.109897 6.695984 5.041975 4.229564 2.773585 16 C 6.671838 5.942817 4.247668 3.750759 2.405590 17 C 5.368587 4.562126 2.866946 2.492087 1.398603 18 C 5.100451 4.537062 5.223694 5.709096 6.670184 19 O 5.220843 3.912238 3.606410 4.229869 4.716074 20 C 4.102816 4.251255 3.801456 3.192588 3.637306 21 N 3.832530 3.609091 3.374342 3.177589 3.857286 22 C 5.645405 4.294223 3.426595 3.909355 3.988772 23 H 2.414038 2.780901 2.080141 1.093299 2.170696 24 H 2.157191 2.824599 3.413614 3.597330 4.775927 25 H 3.378727 4.861045 5.442560 5.172989 6.208578 26 H 3.837392 5.633264 6.321073 5.862679 6.914883 27 H 3.369203 4.928896 5.695148 5.316160 6.438204 28 H 2.149452 2.945391 3.804005 3.798079 5.066664 29 H 4.667433 5.055192 3.922588 2.645637 2.149946 30 H 7.065122 7.180160 5.744454 4.593776 3.392951 31 H 8.188190 7.770504 6.107059 5.313746 3.857790 32 H 7.502347 6.591414 4.916686 4.629213 3.389106 33 H 5.299378 4.173652 2.560211 2.704449 2.145552 34 H 6.027489 5.495440 5.984692 6.358310 7.161668 35 H 5.531269 4.770732 5.615200 6.295633 7.305098 36 H 4.787801 4.601879 5.486980 5.866574 6.942666 37 H 5.453017 4.367821 3.252622 3.364009 3.217822 38 H 5.468002 3.945586 2.977008 3.672343 3.772039 39 H 6.738981 5.363239 4.482758 4.924747 4.812525 6 7 8 9 10 6 Al 0.000000 7 O 1.903573 0.000000 8 C 5.434621 3.894021 0.000000 9 C 6.413059 5.017593 1.387121 0.000000 10 C 6.312191 5.185344 2.404264 1.391417 0.000000 11 C 5.202370 4.321365 2.786055 2.413966 1.389426 12 C 3.923177 2.938868 2.428861 2.796159 2.410200 13 C 5.641063 5.642709 5.309152 5.862445 6.133631 14 C 6.707989 6.884745 6.638734 7.153741 7.432262 15 C 7.021261 7.249389 7.377792 8.068136 8.479354 16 C 6.363761 6.499792 7.003453 7.897077 8.432133 17 C 5.232473 5.171428 5.764552 6.755611 7.319966 18 C 1.944289 3.027312 6.478794 7.280308 6.930551 19 O 1.718301 2.933472 6.434030 7.566762 7.672853 20 C 3.068525 3.836985 5.183217 5.708179 5.325073 21 N 1.898076 2.886943 5.083285 5.813574 5.535407 22 C 2.847800 3.759611 6.698135 7.860367 8.099572 23 H 4.150205 3.533853 2.915483 3.652516 3.942148 24 H 5.883483 4.233668 1.085352 2.151074 3.391701 25 H 7.437550 5.982785 2.142926 1.083253 2.152267 26 H 7.286847 6.236298 3.384672 2.145950 1.083719 27 H 5.505372 4.923280 3.869099 3.395849 2.149686 28 H 3.095801 2.527275 3.406600 3.877401 3.394570 29 H 5.685625 5.635572 4.925910 5.263179 5.363178 30 H 7.482529 7.721077 7.250181 7.591230 7.756764 31 H 7.984640 8.299345 8.428014 9.078610 9.479370 32 H 6.934146 7.109000 7.838130 8.805035 9.401323 33 H 4.953792 4.766249 5.744639 6.887108 7.539151 34 H 2.557057 4.005838 7.417269 8.167762 7.726933 35 H 2.558322 3.258794 6.859374 7.740345 7.498745 36 H 2.563725 3.202550 6.134186 6.768686 6.268450 37 H 3.034719 3.987123 6.463894 7.521200 7.697385 38 H 3.379025 3.734785 6.370618 7.620112 8.044729 39 H 3.671150 4.761602 7.792081 8.954415 9.176939 11 12 13 14 15 11 C 0.000000 12 C 1.389299 0.000000 13 C 5.896611 5.344994 0.000000 14 C 7.230535 6.719324 1.387026 0.000000 15 C 8.254771 7.579826 2.400866 1.389300 0.000000 16 C 8.162954 7.301065 2.783873 2.416039 1.393667 17 C 7.015879 6.067109 2.421355 2.790586 2.405100 18 C 5.668023 4.581166 7.403038 8.489115 8.885186 19 O 6.689411 5.367054 5.725653 6.555850 6.525932 20 C 4.299279 3.560249 3.691993 4.718999 5.517839 21 N 4.428016 3.400250 4.298933 5.371888 5.964415 22 C 7.254298 5.969100 5.027446 5.652051 5.404828 23 H 3.600842 2.850245 2.611135 3.995852 4.793278 24 H 3.871363 3.409594 5.464396 6.717680 7.302844 25 H 3.396109 3.879399 6.394168 7.602553 8.506082 26 H 2.145344 3.390009 6.832228 8.064114 9.190960 27 H 1.083045 2.140267 6.444688 7.725246 8.813726 28 H 2.153983 1.081280 5.517423 6.849603 7.652998 29 H 5.143253 4.795109 1.084445 2.149570 3.387161 30 H 7.597405 7.254053 2.145137 1.083210 2.149275 31 H 9.274215 8.636573 3.383002 2.145475 1.084208 32 H 9.125440 8.195793 3.867288 3.396229 2.151546 33 H 7.206088 6.123791 3.396176 3.873432 3.395024 34 H 6.410813 5.408976 7.792359 8.773765 9.150517 35 H 6.307724 5.179106 8.167837 9.262240 9.563175 36 H 4.966218 4.046109 7.569440 8.734146 9.279565 37 H 6.874584 5.691648 4.084655 4.665512 4.525217 38 H 7.349458 6.040810 4.996725 5.638456 5.277267 39 H 8.301989 7.025910 5.764432 6.189394 5.768826 16 17 18 19 20 16 C 0.000000 17 C 1.383229 0.000000 18 C 8.285431 7.173785 0.000000 19 O 5.661524 4.678872 3.178276 0.000000 20 C 5.482673 4.635845 4.265586 3.973962 0.000000 21 N 5.655846 4.655863 3.226888 2.947579 1.170775 22 C 4.455267 3.633162 4.516780 1.393219 4.181220 23 H 4.575464 3.441026 5.726019 4.831219 2.891504 24 H 6.812611 5.585608 7.064058 6.648129 5.857744 25 H 8.376417 7.302893 8.342999 8.515439 6.673300 26 H 9.259379 8.215546 7.799947 8.687136 6.086387 27 H 8.813685 7.723172 5.701029 7.089449 4.407919 28 H 7.338973 6.121341 3.574768 4.681147 3.023514 29 H 3.867944 3.401095 7.293324 6.078338 3.348243 30 H 3.397861 3.873745 9.175939 7.436316 5.170550 31 H 2.148335 3.384806 9.828126 7.396614 6.431725 32 H 1.083442 2.140542 8.845559 5.997637 6.374439 33 H 2.153348 1.083012 6.884188 4.215915 5.019935 34 H 8.619410 7.623223 1.094852 3.487147 4.482932 35 H 8.838960 7.689103 1.094726 3.454002 5.251225 36 H 8.777321 7.624987 1.095666 4.076316 4.285036 37 H 3.761216 3.014956 4.815235 2.080683 3.439218 38 H 4.138850 3.212076 5.117456 2.064102 4.758572 39 H 4.816086 4.257600 5.099490 2.046877 4.989405 21 22 23 24 25 21 N 0.000000 22 C 3.425216 0.000000 23 H 3.105451 4.722047 0.000000 24 H 5.694308 6.779748 3.311709 0.000000 25 H 6.829521 8.727529 4.427150 2.475571 0.000000 26 H 6.408590 9.112322 4.850317 4.285572 2.475713 27 H 4.624833 7.736458 4.347560 4.954405 4.291475 28 H 2.668402 5.440905 3.201780 4.298960 4.960646 29 H 4.142584 5.596536 2.338107 5.259032 5.812670 30 H 5.983574 6.584635 4.668629 7.404663 7.991217 31 H 6.917318 6.211231 5.856900 8.333541 9.474546 32 H 6.437090 4.683422 5.536265 7.558722 9.265027 33 H 4.784991 3.170079 3.780130 5.459497 7.453035 34 H 3.549490 4.761372 6.385679 8.032455 9.242619 35 H 4.156426 4.845618 6.401948 7.345018 8.770671 36 H 3.402604 5.353540 5.683073 6.839490 7.836624 37 H 2.941593 1.100955 4.121433 6.617676 8.378022 38 H 4.028937 1.099778 4.624303 6.283259 8.406944 39 H 4.283185 1.096583 5.754668 7.850475 9.817332 26 27 28 29 30 26 H 0.000000 27 H 2.474489 0.000000 28 H 4.288413 2.475482 0.000000 29 H 5.972931 5.613055 5.030979 0.000000 30 H 8.268780 7.995803 7.402226 2.477645 0.000000 31 H 10.149423 9.800400 8.695867 4.283151 2.473782 32 H 10.256269 9.796743 8.197624 4.951299 4.290633 33 H 8.504339 7.968257 6.142206 4.285393 4.956578 34 H 8.546534 6.316217 4.352918 7.691401 9.402767 35 H 8.394099 6.416151 4.265350 8.125501 10.013827 36 H 7.062339 4.880986 3.029608 7.307515 9.353020 37 H 8.661539 7.321245 5.209807 4.651659 5.552186 38 H 9.087354 7.965252 5.676582 5.657378 6.654576 39 H 10.180468 8.736592 6.443517 6.405402 7.089026 31 32 33 34 35 31 H 0.000000 32 H 2.473746 0.000000 33 H 4.289873 2.484098 0.000000 34 H 10.029512 9.152418 7.396911 0.000000 35 H 10.512648 9.316123 7.258929 1.761993 0.000000 36 H 10.252374 9.430709 7.415107 1.763013 1.762944 37 H 5.348597 4.164775 2.880596 5.010616 5.351939 38 H 6.110569 4.277013 2.475646 5.533937 5.318906 39 H 6.434172 4.845120 3.800822 5.160246 5.358725 36 37 38 39 36 H 0.000000 37 H 5.520289 0.000000 38 H 5.899773 1.773473 0.000000 39 H 6.034330 1.774511 1.774155 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2887639 0.2151675 0.1522026 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2053.7355931080 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2053.7036496833 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46846143 A.U. after 6 cycles Convg = 0.5455D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14137591D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023611 -0.000011446 -0.000016471 2 16 0.000114364 0.000005917 -0.000033911 3 7 0.000041708 -0.000017717 -0.000060014 4 6 0.000034217 0.000030361 -0.000015703 5 6 0.000032068 0.000041299 -0.000020675 6 13 -0.000109695 -0.000060275 0.000029099 7 8 0.000026042 -0.000010123 0.000034311 8 6 -0.000008035 -0.000012583 -0.000011612 9 6 -0.000027315 -0.000019232 -0.000011798 10 6 -0.000014710 -0.000027048 -0.000014926 11 6 0.000016684 -0.000027281 -0.000021304 12 6 0.000036451 -0.000018668 -0.000022360 13 6 0.000035682 0.000190616 0.000074568 14 6 0.000039007 0.000232790 0.000086844 15 6 0.000035174 0.000128817 -0.000010814 16 6 0.000028454 -0.000023071 -0.000117285 17 6 0.000024977 -0.000059429 -0.000126011 18 6 -0.000094128 0.000078805 -0.000014597 19 8 -0.000152531 -0.000162277 0.000026789 20 6 0.000064724 -0.000067575 0.000055477 21 7 0.000038447 -0.000057479 0.000039818 22 6 -0.000137918 -0.000158925 0.000126700 23 1 0.000001235 0.000007127 0.000001578 24 1 -0.000001661 -0.000000593 -0.000000649 25 1 -0.000004427 -0.000001654 -0.000000613 26 1 -0.000002762 -0.000002557 -0.000001317 27 1 0.000002139 -0.000002816 -0.000002007 28 1 0.000005155 -0.000002078 -0.000002414 29 1 0.000005360 0.000021983 0.000014608 30 1 0.000004751 0.000031394 0.000012114 31 1 0.000003308 0.000013957 -0.000000307 32 1 0.000002274 -0.000008859 -0.000016446 33 1 0.000002515 -0.000013384 -0.000019087 34 1 -0.000011301 0.000006667 -0.000001503 35 1 -0.000011417 0.000008009 -0.000001716 36 1 -0.000004555 0.000011394 -0.000001744 37 1 -0.000006882 -0.000017833 0.000015525 38 1 -0.000017101 -0.000010566 0.000012400 39 1 -0.000013908 -0.000015667 0.000015454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232790 RMS 0.000055503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001729 Magnitude of corrector gradient = 0.0006043106 Magnitude of analytic gradient = 0.0006003588 Magnitude of difference = 0.0000190637 Angle between gradients (degrees)= 1.7741 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000275279 Current lowest Hessian eigenvalue = 0.0000021543 Pt121 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.900988 -1.403597 -0.636103 2 16 0 1.243947 -0.023570 -1.581812 3 7 0 -0.431461 -0.023778 -1.322400 4 6 0 -0.949419 -0.735025 -0.391690 5 6 0 -2.379682 -0.717990 -0.117470 6 13 0 1.160454 2.467888 0.445911 7 8 0 1.765096 1.218055 -0.856372 8 6 0 1.824157 -2.656883 -1.236906 9 6 0 2.317306 -3.759994 -0.555690 10 6 0 2.886905 -3.598207 0.703446 11 6 0 2.966316 -2.338497 1.284244 12 6 0 2.472689 -1.225511 0.615104 13 6 0 -2.855783 -1.459156 0.965810 14 6 0 -4.211519 -1.466437 1.258670 15 6 0 -5.089754 -0.730958 0.472589 16 6 0 -4.617833 0.017200 -0.604375 17 6 0 -3.266946 0.026323 -0.901607 18 6 0 2.795064 3.322633 1.060504 19 8 0 -0.095545 3.405590 -0.258162 20 6 0 -0.073908 0.477874 2.428839 21 7 0 0.403259 1.249683 1.689014 22 6 0 -1.444070 3.141771 -0.488257 23 1 0 -0.348059 -1.393105 0.241237 24 1 0 1.383941 -2.771020 -2.222386 25 1 0 2.263470 -4.741968 -1.009853 26 1 0 3.276170 -4.460695 1.231684 27 1 0 3.411414 -2.215876 2.263958 28 1 0 2.524974 -0.242023 1.061402 29 1 0 -2.157179 -2.005571 1.589839 30 1 0 -4.580866 -2.035380 2.103194 31 1 0 -6.149577 -0.734149 0.701219 32 1 0 -5.307785 0.594684 -1.207968 33 1 0 -2.879598 0.603745 -1.731949 34 1 0 2.596087 4.035136 1.867628 35 1 0 3.287539 3.876418 0.254765 36 1 0 3.519122 2.594455 1.442581 37 1 0 -1.867570 2.438071 0.244930 38 1 0 -1.600538 2.709252 -1.487232 39 1 0 -2.023420 4.071099 -0.431701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797371 0.000000 3 N 2.795571 1.695371 0.000000 4 C 2.937949 2.594882 1.280771 0.000000 5 C 4.366139 3.969534 2.393606 1.456413 0.000000 6 Al 4.087486 3.213408 3.445216 3.925785 4.795808 7 O 2.634397 1.529540 2.565968 3.376247 4.633943 8 C 1.391974 2.718444 3.468193 3.478600 4.762847 9 C 2.394241 4.020682 4.701368 4.455202 5.613156 10 C 2.753678 4.549697 5.281302 4.910654 6.058589 11 C 2.386775 4.066905 4.867998 4.551139 5.759388 12 C 1.387111 2.789428 3.692177 3.600699 4.933533 13 C 5.019569 5.035778 3.629539 2.449774 1.396243 14 C 6.399754 6.317619 4.799170 3.728264 2.410304 15 C 7.110001 6.696023 5.042002 4.229582 2.773595 16 C 6.671933 5.942853 4.247700 3.750778 2.405597 17 C 5.368677 4.562161 2.866976 2.492106 1.398609 18 C 5.100500 4.537056 5.223711 5.709169 6.670251 19 O 5.220849 3.912215 3.606385 4.229849 4.716035 20 C 4.102928 4.251295 3.801486 3.192652 3.637359 21 N 3.832657 3.609187 3.374474 3.177756 3.857445 22 C 5.645498 4.294262 3.426642 3.909418 3.988810 23 H 2.414135 2.780937 2.080137 1.093298 2.170701 24 H 2.157192 2.824609 3.413649 3.597401 4.776030 25 H 3.378728 4.861054 5.442578 5.173043 6.208672 26 H 3.837395 5.633273 6.321083 5.862727 6.914964 27 H 3.369205 4.928901 5.695168 5.316225 6.438296 28 H 2.149451 2.945392 3.804030 3.798149 5.066748 29 H 4.667538 5.055230 3.922593 2.645643 2.149948 30 H 7.065219 7.180187 5.744458 4.593776 3.392945 31 H 8.188295 7.770543 6.107087 5.313764 3.857799 32 H 7.502436 6.591447 4.916719 4.629231 3.389112 33 H 5.299462 4.173690 2.560253 2.704475 2.145562 34 H 6.027574 5.495454 5.984739 6.358425 7.161780 35 H 5.531250 4.770659 5.615152 6.295643 7.305103 36 H 4.787871 4.601894 5.487018 5.866673 6.942762 37 H 5.453133 4.367860 3.252636 3.364049 3.217812 38 H 5.468146 3.945675 2.977140 3.672493 3.772174 39 H 6.739069 5.363278 4.482823 4.924825 4.812591 6 7 8 9 10 6 Al 0.000000 7 O 1.903579 0.000000 8 C 5.434671 3.894027 0.000000 9 C 6.413113 5.017601 1.387121 0.000000 10 C 6.312247 5.185352 2.404265 1.391417 0.000000 11 C 5.202429 4.321369 2.786054 2.413965 1.389426 12 C 3.923236 2.938869 2.428860 2.796159 2.410200 13 C 5.641110 5.642723 5.309270 5.862564 6.133746 14 C 6.708024 6.884754 6.638860 7.153870 7.432385 15 C 7.021284 7.249397 7.377922 8.068268 8.479475 16 C 6.363770 6.499795 7.003575 7.897196 8.432239 17 C 5.232486 5.171432 5.764664 6.755717 7.320061 18 C 1.944290 3.027292 6.478840 7.280380 6.930653 19 O 1.718295 2.933453 6.434033 7.566767 7.672866 20 C 3.068519 3.836980 5.183342 5.708312 5.325207 21 N 1.898071 2.886970 5.083426 5.813702 5.535511 22 C 2.847865 3.759646 6.698222 7.860461 8.099680 23 H 4.150273 3.533883 2.915573 3.652591 3.942221 24 H 5.883529 4.233674 1.085352 2.151073 3.391701 25 H 7.437601 5.982793 2.142925 1.083253 2.152267 26 H 7.286902 6.236307 3.384673 2.145951 1.083719 27 H 5.505430 4.923283 3.869098 3.395848 2.149685 28 H 3.095861 2.527272 3.406599 3.877400 3.394570 29 H 5.685692 5.635597 4.926026 5.263298 5.363298 30 H 7.482564 7.721082 7.250301 7.591359 7.756889 31 H 7.984658 8.299351 8.428147 9.078747 9.479496 32 H 6.934142 7.108998 7.838247 8.805151 9.401424 33 H 4.953799 4.766256 5.744744 6.887206 7.539238 34 H 2.557066 4.005829 7.417353 8.167878 7.727084 35 H 2.558317 3.258734 6.859343 7.740347 7.498789 36 H 2.563725 3.202541 6.134257 6.768786 6.268579 37 H 3.034833 3.987176 6.463997 7.521315 7.697528 38 H 3.379108 3.734854 6.370761 7.620262 8.044890 39 H 3.671177 4.761623 7.792172 8.954512 9.177042 11 12 13 14 15 11 C 0.000000 12 C 1.389299 0.000000 13 C 5.896734 5.345109 0.000000 14 C 7.230661 6.719439 1.387026 0.000000 15 C 8.254891 7.579936 2.400868 1.389298 0.000000 16 C 8.163057 7.301162 2.783870 2.416031 1.393665 17 C 7.015972 6.067199 2.421353 2.790582 2.405103 18 C 5.668137 4.581258 7.403144 8.489209 8.885246 19 O 6.689435 5.367077 5.725624 6.555812 6.525883 20 C 4.299418 3.560380 3.692068 4.719054 5.517871 21 N 4.428107 3.400355 4.299091 5.372028 5.964547 22 C 7.254420 5.969218 5.027502 5.652089 5.404837 23 H 3.600932 2.850348 2.611139 3.995857 4.793290 24 H 3.871362 3.409593 5.464507 6.717803 7.302977 25 H 3.396108 3.879398 6.394282 7.602683 8.506217 26 H 2.145343 3.390009 6.832332 8.064230 9.191074 27 H 1.083045 2.140268 6.444809 7.725372 8.813843 28 H 2.153984 1.081280 5.517526 6.849704 7.653093 29 H 5.143387 4.795235 1.084448 2.149570 3.387164 30 H 7.597534 7.254167 2.145132 1.083205 2.149269 31 H 9.274338 8.636684 3.383005 2.145475 1.084207 32 H 9.125536 8.195881 3.867284 3.396222 2.151543 33 H 7.206172 6.123872 3.396178 3.873431 3.395027 34 H 6.410974 5.409108 7.792522 8.773918 9.150625 35 H 6.307786 5.179141 8.167884 9.262278 9.563179 36 H 4.966355 4.046218 7.569576 8.734271 9.279655 37 H 6.874753 5.691811 4.084680 4.665506 4.525156 38 H 7.349626 6.040973 4.996867 5.638580 5.277364 39 H 8.302099 7.026014 5.764511 6.189462 5.768873 16 17 18 19 20 16 C 0.000000 17 C 1.383230 0.000000 18 C 8.285454 7.173807 0.000000 19 O 5.661461 4.678809 3.178267 0.000000 20 C 5.482688 4.635867 4.265677 3.973911 0.000000 21 N 5.655971 4.655999 3.226899 2.947581 1.170777 22 C 4.455244 3.633146 4.516817 1.393221 4.181285 23 H 4.575477 3.441042 5.726133 4.831215 2.891595 24 H 6.812740 5.585726 7.064081 6.648125 5.857861 25 H 8.376540 7.303000 8.343067 8.515439 6.673431 26 H 9.259478 8.215633 7.800061 8.687148 6.086514 27 H 8.813783 7.723260 5.701164 7.089480 4.408054 28 H 7.339053 6.121417 3.574873 4.681180 3.023627 29 H 3.867944 3.401099 7.293467 6.078331 3.348349 30 H 3.397850 3.873737 9.176048 7.436280 5.170606 31 H 2.148334 3.384808 9.828182 7.396563 6.431751 32 H 1.083441 2.140541 8.845555 5.997564 6.374440 33 H 2.153350 1.083015 6.884181 4.215844 5.019950 34 H 8.619469 7.623280 1.094852 3.487147 4.483073 35 H 8.838925 7.689063 1.094726 3.453988 5.251288 36 H 8.777375 7.625040 1.095666 4.076307 4.285147 37 H 3.761101 3.014851 4.815368 2.080689 3.439340 38 H 4.138919 3.212161 5.117471 2.064099 4.758704 39 H 4.816107 4.257626 5.099477 2.046880 4.989444 21 22 23 24 25 21 N 0.000000 22 C 3.425366 0.000000 23 H 3.105619 4.722129 0.000000 24 H 5.694458 6.779820 3.311784 0.000000 25 H 6.829653 8.727615 4.427210 2.475570 0.000000 26 H 6.408680 9.112428 4.850374 4.285572 2.475715 27 H 4.624895 7.736588 4.347642 4.954404 4.291475 28 H 2.668474 5.441031 3.201871 4.298959 4.960645 29 H 4.142748 5.596618 2.338110 5.259135 5.812779 30 H 5.983702 6.584679 4.668625 7.404778 7.991346 31 H 6.917440 6.211231 5.856912 8.333679 9.474689 32 H 6.437200 4.683367 5.536278 7.558849 9.265149 33 H 4.785120 3.170030 3.780153 5.459609 7.453135 34 H 3.549528 4.761425 6.385839 8.032513 9.242731 35 H 4.156426 4.845608 6.402002 7.344957 8.770664 36 H 3.402609 5.353594 5.683217 6.839540 7.836721 37 H 2.941821 1.100958 4.121509 6.617750 8.378123 38 H 4.029154 1.099776 4.624461 6.283386 8.407087 39 H 4.283292 1.096583 5.754755 7.850558 9.817425 26 27 28 29 30 26 H 0.000000 27 H 2.474488 0.000000 28 H 4.288413 2.475483 0.000000 29 H 5.973038 5.613189 5.031094 0.000000 30 H 8.268899 7.995934 7.402325 2.477636 0.000000 31 H 10.149543 9.800521 8.695961 4.283153 2.473781 32 H 10.256365 9.796833 8.197696 4.951299 4.290623 33 H 8.504419 7.968335 6.142274 4.285404 4.956573 34 H 8.546699 6.316406 4.353061 7.691609 9.402942 35 H 8.394161 6.416249 4.265410 8.125587 10.013883 36 H 7.062481 4.881142 3.029725 7.307689 9.353160 37 H 8.661681 7.321432 5.209988 4.651732 5.552197 38 H 9.087514 7.965423 5.676742 5.657541 6.654701 39 H 10.180570 8.736707 6.443621 6.405500 7.089098 31 32 33 34 35 31 H 0.000000 32 H 2.473743 0.000000 33 H 4.289874 2.484095 0.000000 34 H 10.029617 9.152442 7.396927 0.000000 35 H 10.512649 9.316059 7.258857 1.761994 0.000000 36 H 10.252461 9.430736 7.415132 1.763014 1.762942 37 H 5.348528 4.164621 2.880452 5.010788 5.352017 38 H 6.110653 4.277039 2.475690 5.533960 5.318846 39 H 6.434211 4.845111 3.800820 5.160237 5.358677 36 37 38 39 36 H 0.000000 37 H 5.520442 0.000000 38 H 5.899821 1.773480 0.000000 39 H 6.034333 1.774513 1.774149 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2887617 0.2151623 0.1521993 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2053.7220069917 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2053.6900642966 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46846139 A.U. after 4 cycles Convg = 0.9908D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14137554D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021350 -0.000011228 -0.000016209 2 16 0.000112800 0.000005996 -0.000032150 3 7 0.000040815 -0.000016507 -0.000060132 4 6 0.000033572 0.000031453 -0.000015180 5 6 0.000032800 0.000044812 -0.000025641 6 13 -0.000109785 -0.000060538 0.000028328 7 8 0.000025900 -0.000011850 0.000034498 8 6 -0.000009875 -0.000011756 -0.000011532 9 6 -0.000026941 -0.000019305 -0.000011333 10 6 -0.000014363 -0.000026758 -0.000016150 11 6 0.000016330 -0.000026702 -0.000020930 12 6 0.000034754 -0.000018714 -0.000021521 13 6 0.000037392 0.000188794 0.000077253 14 6 0.000040339 0.000232914 0.000086217 15 6 0.000035504 0.000128605 -0.000010331 16 6 0.000030469 -0.000021897 -0.000119454 17 6 0.000028371 -0.000061766 -0.000125369 18 6 -0.000094674 0.000078773 -0.000014466 19 8 -0.000156945 -0.000160506 0.000025512 20 6 0.000067311 -0.000065683 0.000053762 21 7 0.000035359 -0.000061327 0.000038928 22 6 -0.000133474 -0.000160065 0.000129823 23 1 0.000002650 0.000006285 0.000002741 24 1 -0.000001824 -0.000000562 -0.000000615 25 1 -0.000004381 -0.000001669 -0.000000629 26 1 -0.000002502 -0.000002705 -0.000001399 27 1 0.000002074 -0.000002724 -0.000002111 28 1 0.000004979 -0.000001374 -0.000002232 29 1 0.000003813 0.000023129 0.000013002 30 1 0.000003699 0.000029748 0.000014631 31 1 0.000003334 0.000013851 -0.000000213 32 1 0.000002052 -0.000008410 -0.000016866 33 1 0.000002273 -0.000014407 -0.000017479 34 1 -0.000011273 0.000006559 -0.000001538 35 1 -0.000011474 0.000008184 -0.000001837 36 1 -0.000004497 0.000011193 -0.000001529 37 1 -0.000005160 -0.000016315 0.000014196 38 1 -0.000017123 -0.000012163 0.000011942 39 1 -0.000013649 -0.000015363 0.000016013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232914 RMS 0.000055591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000391 Magnitude of corrector gradient = 0.0006020108 Magnitude of analytic gradient = 0.0006013063 Magnitude of difference = 0.0000071510 Angle between gradients (degrees)= 0.6777 Pt121 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 80 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17238 NET REACTION COORDINATE UP TO THIS POINT = 13.78705 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.901918 -1.404067 -0.636797 2 16 0 1.245759 -0.023466 -1.582349 3 7 0 -0.429978 -0.024399 -1.324600 4 6 0 -0.947987 -0.733653 -0.392337 5 6 0 -2.378304 -0.716050 -0.118532 6 13 0 1.158392 2.466734 0.446444 7 8 0 1.765930 1.217703 -0.855312 8 6 0 1.823750 -2.657377 -1.237389 9 6 0 2.316128 -3.760807 -0.556152 10 6 0 2.886248 -3.599341 0.702802 11 6 0 2.966990 -2.339622 1.283369 12 6 0 2.474184 -1.226288 0.614173 13 6 0 -2.854166 -1.451114 0.969063 14 6 0 -4.209837 -1.456517 1.262307 15 6 0 -5.088227 -0.725548 0.472155 16 6 0 -4.616566 0.016218 -0.609398 17 6 0 -3.265738 0.023669 -0.906864 18 6 0 2.791045 3.325961 1.059944 19 8 0 -0.100641 3.400478 -0.257376 20 6 0 -0.071024 0.475149 2.430972 21 7 0 0.404496 1.247368 1.690514 22 6 0 -1.449681 3.135019 -0.482687 23 1 0 -0.346649 -1.390019 0.242375 24 1 0 1.383047 -2.771301 -2.222676 25 1 0 2.261223 -4.742813 -1.010123 26 1 0 3.274847 -4.462107 1.231075 27 1 0 3.412441 -2.217245 2.262951 28 1 0 2.527478 -0.242750 1.060241 29 1 0 -2.155373 -1.993758 1.596199 30 1 0 -4.579016 -2.020370 2.110353 31 1 0 -6.147983 -0.727270 0.701122 32 1 0 -5.306655 0.590181 -1.216221 33 1 0 -2.878508 0.596198 -1.740672 34 1 0 2.590489 4.038281 1.866843 35 1 0 3.281818 3.880671 0.253804 36 1 0 3.517075 2.599777 1.442073 37 1 0 -1.869605 2.430248 0.251543 38 1 0 -1.609062 2.702945 -1.481376 39 1 0 -2.030115 4.063531 -0.423457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797407 0.000000 3 N 2.795407 1.695444 0.000000 4 C 2.937887 2.594806 1.280816 0.000000 5 C 4.366036 3.969417 2.393524 1.456395 0.000000 6 Al 4.087707 3.213212 3.444599 3.922100 4.791402 7 O 2.634373 1.529596 2.566137 3.374534 4.632161 8 C 1.391979 2.718557 3.466910 3.478125 4.762126 9 C 2.394221 4.020757 4.700250 4.454767 5.612464 10 C 2.753663 4.549725 5.280902 4.910485 6.058339 11 C 2.386771 4.066885 4.868383 4.551283 5.759642 12 C 1.387090 2.789358 3.692903 3.600974 4.933948 13 C 5.020094 5.035601 3.629476 2.449833 1.396291 14 C 6.400227 6.317376 4.798999 3.728276 2.410295 15 C 7.110014 6.695767 5.041749 4.229539 2.773569 16 C 6.671476 5.942648 4.247433 3.750719 2.405614 17 C 5.368058 4.562030 2.866767 2.492036 1.398639 18 C 5.103200 4.537432 5.223596 5.707009 6.666996 19 O 5.218990 3.910466 3.602389 4.222232 4.706679 20 C 4.103067 4.253150 3.805616 3.193954 3.639020 21 N 3.832592 3.610315 3.377077 3.176779 3.856376 22 C 5.644491 4.295427 3.424987 3.902113 3.978151 23 H 2.414373 2.780800 2.080209 1.093290 2.170740 24 H 2.157213 2.824794 3.411608 3.596647 4.774855 25 H 3.378712 4.861156 5.441037 5.172432 6.207654 26 H 3.837380 5.633301 6.320637 5.862522 6.914658 27 H 3.369195 4.928845 5.695901 5.316478 6.438772 28 H 2.149400 2.945195 3.805482 3.798662 5.067566 29 H 4.668578 5.054990 3.922555 2.645737 2.150009 30 H 7.066058 7.179950 5.744329 4.593851 3.392980 31 H 8.188345 7.770264 6.106813 5.313723 3.857776 32 H 7.501752 6.591263 4.916445 4.629180 3.389159 33 H 5.298309 4.173563 2.559991 2.704334 2.145585 34 H 6.030050 5.495727 5.984471 6.355790 7.157813 35 H 5.534054 4.770668 5.614121 6.292911 7.301059 36 H 4.791784 4.602978 5.488169 5.866310 6.941591 37 H 5.451194 4.369139 3.253006 3.357712 3.208570 38 H 5.468807 3.948863 2.975437 3.665137 3.760133 39 H 6.738029 5.364507 4.481481 4.917819 4.801938 6 7 8 9 10 6 Al 0.000000 7 O 1.903614 0.000000 8 C 5.434566 3.894300 0.000000 9 C 6.413097 5.017746 1.387112 0.000000 10 C 6.312565 5.185243 2.404276 1.391428 0.000000 11 C 5.203126 4.321002 2.786070 2.413965 1.389414 12 C 3.924010 2.938384 2.428860 2.796146 2.410194 13 C 5.632343 5.638813 5.310970 5.864546 6.134992 14 C 6.698912 6.880810 6.640385 7.155750 7.433650 15 C 7.015097 7.246921 7.377664 8.068128 8.479631 16 C 6.361601 6.499253 7.001439 7.894998 8.431272 17 C 5.231916 5.171659 5.761957 6.752962 7.318754 18 C 1.944276 3.027180 6.481800 7.284202 6.935159 19 O 1.718256 2.933619 6.431275 7.563996 7.670783 20 C 3.068587 3.837375 5.182640 5.706551 5.322922 21 N 1.898136 2.887145 5.082709 5.812372 5.534010 22 C 2.848147 3.762327 6.696027 7.857426 8.096745 23 H 4.145037 3.531022 2.916595 3.653582 3.942680 24 H 5.883170 4.234199 1.085351 2.151061 3.391708 25 H 7.437432 5.983062 2.142913 1.083254 2.152276 26 H 7.287240 6.236192 3.384679 2.145960 1.083719 27 H 5.506368 4.922746 3.869113 3.395854 2.149683 28 H 3.097168 2.526306 3.406576 3.877386 3.394582 29 H 5.674414 5.630276 4.929810 5.267770 5.366004 30 H 7.471315 7.716127 7.253176 7.594891 7.759157 31 H 7.978073 8.296711 8.428028 9.078780 9.479774 32 H 6.934172 7.109535 7.835161 8.801909 9.399915 33 H 4.957716 4.768745 5.740232 6.882646 7.536944 34 H 2.556989 4.005706 7.419971 8.171411 7.731477 35 H 2.558371 3.258750 6.862629 7.744725 7.503909 36 H 2.563662 3.202282 6.138772 6.774378 6.274833 37 H 3.034483 3.989049 6.460783 7.516775 7.692706 38 H 3.380990 3.740117 6.369990 7.618612 8.043461 39 H 3.670568 4.763947 7.790081 8.951408 9.173805 11 12 13 14 15 11 C 0.000000 12 C 1.389314 0.000000 13 C 5.896957 5.344887 0.000000 14 C 7.230986 6.719317 1.387034 0.000000 15 C 8.255291 7.580302 2.400915 1.389326 0.000000 16 C 8.163508 7.302033 2.783999 2.416124 1.393714 17 C 7.016350 6.068168 2.421462 2.790623 2.405096 18 C 5.672716 4.584985 7.395750 8.480885 8.879367 19 O 6.688273 5.366216 5.711742 6.541049 6.514009 20 C 4.297611 3.560019 3.686942 4.714539 5.518239 21 N 4.427035 3.400161 4.291990 5.365298 5.962114 22 C 7.252423 5.968318 5.011265 5.634330 5.390243 23 H 3.600780 2.849937 2.611408 3.996111 4.793421 24 H 3.871378 3.409598 5.466633 6.719681 7.302371 25 H 3.396106 3.879386 6.396848 7.605149 8.505880 26 H 2.145333 3.390008 6.833706 8.065670 9.191238 27 H 1.083044 2.140279 6.444492 7.725226 8.814391 28 H 2.154026 1.081279 5.516390 6.848757 7.653621 29 H 5.143548 4.794391 1.084470 2.149636 3.387251 30 H 7.597896 7.253741 2.145157 1.083238 2.149314 31 H 9.274773 8.637033 3.383041 2.145493 1.084210 32 H 9.126056 8.197034 3.867435 3.396334 2.151620 33 H 7.206504 6.125199 3.396284 3.873495 3.395067 34 H 6.415593 5.412799 7.783556 8.763715 9.143408 35 H 6.312777 5.182968 8.160259 9.253516 9.556286 36 H 4.972468 4.051149 7.564798 8.728746 9.276301 37 H 6.870879 5.689487 4.068067 4.648148 4.513009 38 H 7.349255 6.041779 4.981078 5.620760 5.260745 39 H 8.299680 7.024783 5.747128 6.169596 5.752343 16 17 18 19 20 16 C 0.000000 17 C 1.383212 0.000000 18 C 8.283345 7.173430 0.000000 19 O 5.654264 4.673597 3.178480 0.000000 20 C 5.487842 4.642325 4.265945 3.973114 0.000000 21 N 5.658302 4.659875 3.227039 2.947086 1.170778 22 C 4.446587 3.627463 4.516628 1.393249 4.179116 23 H 4.575501 3.440981 5.723112 4.822771 2.888733 24 H 6.809426 5.581615 7.066446 6.644892 5.857491 25 H 8.373347 7.299131 8.346916 8.512239 6.671404 26 H 9.258355 8.214148 7.804957 8.685024 6.083675 27 H 8.814970 7.724475 5.706180 7.088907 4.405877 28 H 7.341126 6.123875 3.578431 4.681478 3.024318 29 H 3.868091 3.401213 7.283820 6.062627 3.337193 30 H 3.397962 3.873809 9.165392 7.419405 5.162596 31 H 2.148366 3.384799 9.821592 7.384264 6.431766 32 H 1.083463 2.140555 8.845234 5.993307 6.381777 33 H 2.153371 1.083039 6.887590 4.216716 5.029834 34 H 8.616867 7.622727 1.094855 3.487303 4.483058 35 H 8.835360 7.687269 1.094725 3.454406 5.251590 36 H 8.777210 7.626296 1.095667 4.076410 4.285606 37 H 3.756934 3.013755 4.814299 2.080764 3.436163 38 H 4.126006 3.202055 5.119317 2.063992 4.757636 39 H 4.806770 4.252168 5.097850 2.046972 4.986210 21 22 23 24 25 21 N 0.000000 22 C 3.424033 0.000000 23 H 3.101151 4.713636 0.000000 24 H 5.693884 6.777650 3.313045 0.000000 25 H 6.828114 8.724061 4.428428 2.475548 0.000000 26 H 6.406880 9.109033 4.850824 4.285572 2.475721 27 H 4.623740 7.734695 4.347159 4.954419 4.291481 28 H 2.669223 5.441301 3.200897 4.298935 4.960631 29 H 4.131189 5.578900 2.338552 5.263915 5.818637 30 H 5.974091 6.564650 4.669006 7.408457 7.996120 31 H 6.914699 6.196186 5.857061 8.333251 9.474581 32 H 6.441913 4.678730 5.536276 7.554113 9.260458 33 H 4.793242 3.173277 3.779926 5.452818 7.446850 34 H 3.549486 4.760163 6.382172 8.034456 9.246240 35 H 4.156609 4.846184 6.398912 7.347585 8.775169 36 H 3.402775 5.353490 5.682086 6.843459 7.842452 37 H 2.939622 1.100968 4.112654 6.614955 8.373073 38 H 4.029144 1.099759 4.617072 6.282485 8.404790 39 H 4.281002 1.096607 5.746181 7.848681 9.813840 26 27 28 29 30 26 H 0.000000 27 H 2.474491 0.000000 28 H 4.288440 2.475540 0.000000 29 H 5.976065 5.612046 5.028159 0.000000 30 H 8.271540 7.995338 7.400333 2.477722 0.000000 31 H 10.149856 9.801074 8.696399 4.283233 2.473802 32 H 10.254611 9.798414 8.200591 4.951467 4.290749 33 H 8.501853 7.969975 6.146026 4.285500 4.956667 34 H 8.551558 6.321718 4.356811 7.679971 9.389800 35 H 8.399824 6.421706 4.268720 8.116279 10.003088 36 H 7.069186 4.887585 3.033983 7.300752 9.345536 37 H 8.656179 7.317443 5.208960 4.632667 5.532096 38 H 9.085589 7.965159 5.678724 5.641714 6.635574 39 H 10.176768 8.734206 6.443375 6.386349 7.066183 31 32 33 34 35 31 H 0.000000 32 H 2.473806 0.000000 33 H 4.289918 2.484147 0.000000 34 H 10.021491 9.152025 7.400813 0.000000 35 H 10.504968 9.313977 7.260531 1.762008 0.000000 36 H 10.248492 9.432031 7.419412 1.763033 1.762958 37 H 5.336343 4.165752 2.889731 5.008733 5.351719 38 H 6.093560 4.266880 2.473279 5.534431 5.321522 39 H 6.416641 4.840284 3.804895 5.157140 5.358055 36 37 38 39 36 H 0.000000 37 H 5.519278 0.000000 38 H 5.902074 1.773486 0.000000 39 H 6.032752 1.774542 1.774168 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890219 0.2151369 0.1523156 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2053.9958870290 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2053.9639210213 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46849167 A.U. after 9 cycles Convg = 0.7653D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14076397D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021057 -0.000012835 -0.000016515 2 16 0.000108499 0.000007516 -0.000029614 3 7 0.000037392 -0.000019108 -0.000055697 4 6 0.000033267 0.000030840 -0.000015723 5 6 0.000017953 0.000036697 -0.000014026 6 13 -0.000110470 -0.000057750 0.000027376 7 8 0.000023998 -0.000011537 0.000034695 8 6 -0.000009818 -0.000010738 -0.000011282 9 6 -0.000026991 -0.000019274 -0.000011514 10 6 -0.000014184 -0.000026356 -0.000016345 11 6 0.000016735 -0.000026503 -0.000021790 12 6 0.000035186 -0.000018691 -0.000021664 13 6 0.000051710 0.000194619 0.000060956 14 6 0.000023010 0.000236390 0.000079603 15 6 0.000050412 0.000131037 -0.000021393 16 6 0.000017227 -0.000034642 -0.000096967 17 6 0.000037384 -0.000070035 -0.000119062 18 6 -0.000091809 0.000075238 -0.000013783 19 8 -0.000166323 -0.000161610 0.000025650 20 6 0.000070672 -0.000055462 0.000050443 21 7 0.000033134 -0.000064244 0.000045888 22 6 -0.000123214 -0.000155716 0.000129368 23 1 0.000000496 0.000010066 0.000001015 24 1 -0.000001811 -0.000000487 -0.000000363 25 1 -0.000004305 -0.000001140 -0.000000335 26 1 -0.000002513 -0.000002596 -0.000001340 27 1 0.000002208 -0.000002772 -0.000002044 28 1 0.000005132 -0.000002297 -0.000002832 29 1 -0.000005805 0.000033515 -0.000002492 30 1 0.000009055 0.000041925 -0.000006893 31 1 0.000004023 0.000014994 -0.000001892 32 1 0.000007482 -0.000017582 -0.000005562 33 1 -0.000004623 -0.000029953 0.000000151 34 1 -0.000010276 0.000005128 -0.000002039 35 1 -0.000012340 0.000007082 -0.000000756 36 1 -0.000006781 0.000013288 -0.000002171 37 1 0.000000534 -0.000004767 0.000002653 38 1 -0.000011528 -0.000008460 0.000020357 39 1 -0.000003772 -0.000023779 0.000015937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236390 RMS 0.000055108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000010713 Current lowest Hessian eigenvalue = 0.0000239953 Pt122 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 81 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17246 NET REACTION COORDINATE UP TO THIS POINT = 13.95952 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.902813 -1.404566 -0.637499 2 16 0 1.247522 -0.023359 -1.582850 3 7 0 -0.428563 -0.025068 -1.326818 4 6 0 -0.946616 -0.732274 -0.392968 5 6 0 -2.377002 -0.714184 -0.119646 6 13 0 1.156362 2.465564 0.447085 7 8 0 1.766695 1.217327 -0.854171 8 6 0 1.823274 -2.657888 -1.237891 9 6 0 2.314928 -3.761643 -0.556674 10 6 0 2.885647 -3.600511 0.702063 11 6 0 2.967762 -2.340788 1.282403 12 6 0 2.475732 -1.227103 0.613192 13 6 0 -2.852627 -1.442965 0.972283 14 6 0 -4.208234 -1.446433 1.265899 15 6 0 -5.086775 -0.720066 0.471683 16 6 0 -4.615378 0.015087 -0.614504 17 6 0 -3.264626 0.020746 -0.912246 18 6 0 2.787055 3.329301 1.059393 19 8 0 -0.105622 3.395413 -0.256441 20 6 0 -0.068014 0.472586 2.433414 21 7 0 0.405823 1.245091 1.692180 22 6 0 -1.455061 3.128403 -0.477401 23 1 0 -0.345281 -1.386773 0.243648 24 1 0 1.382025 -2.771590 -2.222958 25 1 0 2.258928 -4.743674 -1.010458 26 1 0 3.273612 -4.463560 1.230339 27 1 0 3.413632 -2.218665 2.261825 28 1 0 2.530072 -0.243520 1.059029 29 1 0 -2.153665 -1.981762 1.602517 30 1 0 -4.577248 -2.005105 2.117436 31 1 0 -6.146455 -0.720234 0.701012 32 1 0 -5.305603 0.585426 -1.224586 33 1 0 -2.877549 0.588132 -1.749627 34 1 0 2.584945 4.041428 1.866075 35 1 0 3.276032 3.884954 0.252813 36 1 0 3.515114 2.605161 1.441531 37 1 0 -1.871727 2.422696 0.257746 38 1 0 -1.617027 2.696711 -1.475792 39 1 0 -2.036479 4.056134 -0.415768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797450 0.000000 3 N 2.795262 1.695528 0.000000 4 C 2.937859 2.594729 1.280858 0.000000 5 C 4.365961 3.969304 2.393441 1.456378 0.000000 6 Al 4.087960 3.213049 3.444120 3.918466 4.787132 7 O 2.634349 1.529646 2.566339 3.372790 4.630387 8 C 1.391981 2.718681 3.465606 3.477668 4.761384 9 C 2.394198 4.020840 4.699134 4.454385 5.611792 10 C 2.753646 4.549758 5.280544 4.910409 6.058181 11 C 2.386766 4.066863 4.868842 4.551542 5.760042 12 C 1.387069 2.789283 3.693705 3.601344 4.934487 13 C 5.020666 5.035396 3.629378 2.449871 1.396299 14 C 6.400748 6.317102 4.798788 3.728272 2.410256 15 C 7.110075 6.695508 5.041485 4.229502 2.773550 16 C 6.671039 5.942455 4.247167 3.750659 2.405629 17 C 5.367442 4.561922 2.866570 2.491959 1.398648 18 C 5.105960 4.537835 5.223600 5.704915 6.663887 19 O 5.217165 3.908755 3.598567 4.214702 4.697517 20 C 4.103458 4.255229 3.810118 3.195632 3.641149 21 N 3.832632 3.611544 3.379919 3.175989 3.855591 22 C 5.643470 4.296461 3.423388 3.894930 3.967800 23 H 2.414676 2.780650 2.080275 1.093276 2.170772 24 H 2.157233 2.824996 3.409499 3.595865 4.773587 25 H 3.378692 4.861270 5.439480 5.171860 6.206624 26 H 3.837363 5.633335 6.320235 5.862418 6.914457 27 H 3.369186 4.928786 5.696727 5.316864 6.439434 28 H 2.149347 2.944984 3.807034 3.799281 5.068547 29 H 4.669673 5.054698 3.922453 2.645779 2.149995 30 H 7.066931 7.179650 5.744129 4.593878 3.392948 31 H 8.188445 7.769977 6.106524 5.313686 3.857757 32 H 7.501066 6.591086 4.916164 4.629113 3.389186 33 H 5.297125 4.173481 2.559749 2.704163 2.145556 34 H 6.032582 5.496024 5.984328 6.353222 7.154009 35 H 5.536913 4.770684 5.613157 6.290198 7.297094 36 H 4.795810 4.604126 5.489486 5.866080 6.940631 37 H 5.449455 4.370435 3.253477 3.351582 3.199647 38 H 5.469230 3.951694 2.973671 3.657855 3.748453 39 H 6.736945 5.365538 4.480135 4.910924 4.791615 6 7 8 9 10 6 Al 0.000000 7 O 1.903646 0.000000 8 C 5.434489 3.894577 0.000000 9 C 6.413105 5.017889 1.387103 0.000000 10 C 6.312900 5.185121 2.404287 1.391439 0.000000 11 C 5.203840 4.320613 2.786088 2.413964 1.389402 12 C 3.924807 2.937878 2.428859 2.796130 2.410186 13 C 5.623559 5.634822 5.312718 5.866652 6.136433 14 C 6.689773 6.876779 6.641964 7.157766 7.435127 15 C 7.008966 7.244407 7.377438 8.068080 8.479950 16 C 6.359621 6.498744 6.999261 7.892793 8.430378 17 C 5.231639 5.171979 5.759154 6.750135 7.317469 18 C 1.944254 3.027094 6.484815 7.288077 6.939719 19 O 1.718188 2.933753 6.428556 7.561260 7.668727 20 C 3.068641 3.837840 5.182212 5.705063 5.320885 21 N 1.898190 2.887326 5.082099 5.811146 5.532605 22 C 2.848431 3.764821 6.693803 7.854415 8.093897 23 H 4.139664 3.528029 2.917760 3.654755 3.943307 24 H 5.882843 4.234738 1.085351 2.151049 3.391716 25 H 7.437284 5.983331 2.142901 1.083255 2.152284 26 H 7.287592 6.236061 3.384685 2.145968 1.083719 27 H 5.507318 4.922182 3.869130 3.395861 2.149680 28 H 3.098498 2.525303 3.406550 3.877367 3.394591 29 H 5.663039 5.624830 4.933671 5.272419 5.368969 30 H 7.459976 7.711040 7.256103 7.598578 7.761662 31 H 7.971506 8.294014 8.427955 9.078928 9.480235 32 H 6.934435 7.110126 7.831995 8.798614 9.398437 33 H 4.962130 4.771450 5.735526 6.877899 7.534583 34 H 2.556899 4.005599 7.422640 8.174995 7.735928 35 H 2.558400 3.258795 6.865965 7.749157 7.509089 36 H 2.563616 3.202078 6.143395 6.780078 6.281194 37 H 3.034306 3.990914 6.457732 7.512484 7.688241 38 H 3.382687 3.744938 6.368987 7.616783 8.041899 39 H 3.669967 4.766041 7.787918 8.948309 9.170664 11 12 13 14 15 11 C 0.000000 12 C 1.389328 0.000000 13 C 5.897389 5.344806 0.000000 14 C 7.231532 6.719340 1.387044 0.000000 15 C 8.255881 7.580806 2.400958 1.389325 0.000000 16 C 8.164093 7.303021 2.784080 2.416138 1.393724 17 C 7.016836 6.069250 2.421496 2.790578 2.405055 18 C 5.677350 4.588772 7.388378 8.472565 8.873555 19 O 6.687132 5.365379 5.697868 6.526287 6.502247 20 C 4.296026 3.559886 3.682161 4.710324 5.518947 21 N 4.426057 3.400071 4.285020 5.358688 5.959873 22 C 7.250540 5.967491 4.995216 5.616777 5.375949 23 H 3.600751 2.849591 2.611677 3.996369 4.793566 24 H 3.871396 3.409602 5.468738 6.721545 7.301728 25 H 3.396103 3.879371 6.399527 7.607745 8.505617 26 H 2.145324 3.390006 6.835305 8.067363 9.191593 27 H 1.083043 2.140290 6.444427 7.725352 8.815177 28 H 2.154067 1.081276 5.515400 6.847960 7.654308 29 H 5.143966 4.793703 1.084457 2.149685 3.387300 30 H 7.598496 7.253452 2.145156 1.083237 2.149290 31 H 9.275406 8.637518 3.383079 2.145498 1.084210 32 H 9.126680 8.198284 3.867518 3.396349 2.151633 33 H 7.206902 6.126631 3.396287 3.873444 3.395037 34 H 6.420273 5.416554 7.774614 8.753520 9.136271 35 H 6.317828 5.186856 8.152596 9.244688 9.549380 36 H 4.978687 4.056193 7.560135 8.723323 9.273093 37 H 6.867413 5.687510 4.051674 4.630961 4.501028 38 H 7.348764 6.042420 4.965551 5.603291 5.244634 39 H 8.297398 7.023631 5.729997 6.150022 5.736197 16 17 18 19 20 16 C 0.000000 17 C 1.383190 0.000000 18 C 8.281423 7.173336 0.000000 19 O 5.647363 4.668808 3.178580 0.000000 20 C 5.493417 4.649294 4.266166 3.972360 0.000000 21 N 5.660933 4.664145 3.227169 2.946622 1.170774 22 C 4.438371 3.622313 4.516375 1.393235 4.177332 23 H 4.575519 3.440899 5.719994 4.814232 2.886030 24 H 6.805994 5.577318 7.068862 6.641703 5.857397 25 H 8.370106 7.295136 8.350816 8.509076 6.669655 26 H 9.257316 8.212688 7.809907 8.682925 6.081069 27 H 8.816344 7.725855 5.711249 7.088348 4.403877 28 H 7.343367 6.126523 3.582051 4.681791 3.025193 29 H 3.868155 3.401222 7.274139 6.046835 3.326283 30 H 3.397959 3.873761 9.154688 7.402454 5.154803 31 H 2.148365 3.384758 9.815028 7.372037 6.432066 32 H 1.083465 2.140562 8.845141 5.989418 6.389525 33 H 2.153354 1.083033 6.891469 4.218295 5.040305 34 H 8.614484 7.622495 1.094856 3.487342 4.482934 35 H 8.831900 7.685680 1.094724 3.454645 5.251849 36 H 8.777281 7.627867 1.095664 4.076437 4.286084 37 H 3.753002 3.013041 4.813401 2.080792 3.433634 38 H 4.113762 3.192641 5.120866 2.063819 4.756897 39 H 4.797945 4.247257 5.096162 2.046985 4.983423 21 22 23 24 25 21 N 0.000000 22 C 3.422986 0.000000 23 H 3.096629 4.705140 0.000000 24 H 5.693418 6.775393 3.314431 0.000000 25 H 6.826680 8.720520 4.429838 2.475526 0.000000 26 H 6.405171 9.105747 4.851449 4.285572 2.475726 27 H 4.622664 7.732960 4.346781 4.954436 4.291486 28 H 2.670070 5.441669 3.199926 4.298906 4.960614 29 H 4.119660 5.561286 2.338972 5.268700 5.824670 30 H 5.964530 6.544780 4.669365 7.412116 8.001049 31 H 6.912109 6.181411 5.857224 8.332807 9.474580 32 H 6.446942 4.674579 5.536251 7.549217 9.255663 33 H 4.801892 3.177265 3.779653 5.445709 7.440291 34 H 3.549410 4.758901 6.378390 8.036444 9.249797 35 H 4.156772 4.846526 6.395709 7.350257 8.779725 36 H 3.402985 5.353384 5.680943 6.847481 7.848288 37 H 2.937957 1.100943 4.103937 6.612217 8.368245 38 H 4.029289 1.099717 4.609627 6.281313 8.402315 39 H 4.279047 1.096599 5.737614 7.846650 9.810239 26 27 28 29 30 26 H 0.000000 27 H 2.474495 0.000000 28 H 4.288466 2.475600 0.000000 29 H 5.979396 5.611204 5.025361 0.000000 30 H 8.274476 7.995038 7.398473 2.477790 0.000000 31 H 10.150386 9.801872 8.696985 4.283286 2.473775 32 H 10.252895 9.800155 8.203648 4.951533 4.290742 33 H 8.499210 7.971751 6.150005 4.285468 4.956615 34 H 8.556474 6.327093 4.360632 7.668292 9.376607 35 H 8.405549 6.427225 4.272088 8.106890 9.992178 36 H 7.075997 4.894126 3.038354 7.293890 9.337973 37 H 8.651068 7.313931 5.208320 4.613800 5.512143 38 H 9.083556 7.964812 5.680555 5.626019 6.616743 39 H 10.173098 8.731913 6.443247 6.367370 7.043526 31 32 33 34 35 31 H 0.000000 32 H 2.473804 0.000000 33 H 4.289894 2.484173 0.000000 34 H 10.013398 9.151878 7.405228 0.000000 35 H 10.497232 9.312037 7.262600 1.762017 0.000000 36 H 10.244634 9.433587 7.424153 1.763042 1.762976 37 H 5.324264 4.167058 2.899457 5.006889 5.351415 38 H 6.076982 4.257490 2.471844 5.534700 5.323722 39 H 6.399436 4.836028 3.809674 5.154084 5.357151 36 37 38 39 36 H 0.000000 37 H 5.518397 0.000000 38 H 5.904069 1.773447 0.000000 39 H 6.031175 1.774509 1.774153 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892737 0.2151046 0.1524284 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2054.2542278073 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2054.2222403220 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46852117 A.U. after 9 cycles Convg = 0.7920D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.14020988D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020445 -0.000012192 -0.000016426 2 16 0.000105172 0.000006974 -0.000029416 3 7 0.000035714 -0.000020618 -0.000053974 4 6 0.000031107 0.000029777 -0.000014933 5 6 0.000015155 0.000038280 -0.000015101 6 13 -0.000103423 -0.000055565 0.000030967 7 8 0.000021124 -0.000011685 0.000034740 8 6 -0.000010341 -0.000011120 -0.000011050 9 6 -0.000027188 -0.000018974 -0.000011778 10 6 -0.000013721 -0.000025315 -0.000016415 11 6 0.000017181 -0.000027454 -0.000021928 12 6 0.000034821 -0.000018468 -0.000022032 13 6 0.000045109 0.000192654 0.000054581 14 6 0.000022121 0.000232217 0.000076505 15 6 0.000048892 0.000128943 -0.000023667 16 6 0.000014388 -0.000038339 -0.000094083 17 6 0.000037233 -0.000070514 -0.000117849 18 6 -0.000087487 0.000071711 -0.000011970 19 8 -0.000152392 -0.000153084 0.000029267 20 6 0.000067417 -0.000058302 0.000047444 21 7 0.000033872 -0.000061593 0.000045548 22 6 -0.000116143 -0.000151392 0.000120291 23 1 -0.000000996 0.000012384 0.000003256 24 1 -0.000001863 -0.000000465 -0.000000381 25 1 -0.000004332 -0.000000930 -0.000000321 26 1 -0.000002477 -0.000002337 -0.000001431 27 1 0.000002140 -0.000002670 -0.000002302 28 1 0.000004949 -0.000002094 -0.000002953 29 1 -0.000000080 0.000035189 0.000003326 30 1 0.000008841 0.000042265 -0.000007358 31 1 0.000004049 0.000014556 -0.000002372 32 1 0.000007519 -0.000019180 -0.000004244 33 1 -0.000006024 -0.000032442 0.000003835 34 1 -0.000010065 0.000004758 -0.000001975 35 1 -0.000012140 0.000005936 -0.000000199 36 1 -0.000007254 0.000013643 -0.000002801 37 1 -0.000001305 -0.000009074 0.000007035 38 1 -0.000011624 -0.000009384 0.000015148 39 1 -0.000008394 -0.000016094 0.000015018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232217 RMS 0.000053302 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 82 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17246 NET REACTION COORDINATE UP TO THIS POINT = 14.13198 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.903685 -1.405070 -0.638206 2 16 0 1.249251 -0.023256 -1.583350 3 7 0 -0.427200 -0.025809 -1.329106 4 6 0 -0.945273 -0.730753 -0.393494 5 6 0 -2.375738 -0.712241 -0.120714 6 13 0 1.154396 2.464406 0.447788 7 8 0 1.767387 1.216948 -0.853008 8 6 0 1.822759 -2.658405 -1.238392 9 6 0 2.313698 -3.762484 -0.557203 10 6 0 2.885041 -3.601685 0.701307 11 6 0 2.968552 -2.341962 1.281411 12 6 0 2.477294 -1.227923 0.612189 13 6 0 -2.851079 -1.434578 0.975630 14 6 0 -4.206634 -1.436244 1.269532 15 6 0 -5.085376 -0.714696 0.471149 16 6 0 -4.614283 0.013731 -0.619701 17 6 0 -3.263604 0.017656 -0.917695 18 6 0 2.783164 3.332543 1.058911 19 8 0 -0.110459 3.390489 -0.255382 20 6 0 -0.065091 0.469859 2.435645 21 7 0 0.407145 1.242803 1.693853 22 6 0 -1.460247 3.121900 -0.472244 23 1 0 -0.343928 -1.383129 0.245262 24 1 0 1.380939 -2.771888 -2.223228 25 1 0 2.256589 -4.744539 -1.010796 26 1 0 3.272375 -4.465018 1.229582 27 1 0 3.414863 -2.220089 2.260663 28 1 0 2.532703 -0.244291 1.057782 29 1 0 -2.151851 -1.969153 1.609166 30 1 0 -4.575457 -1.989622 2.124603 31 1 0 -6.144987 -0.713383 0.700791 32 1 0 -5.304687 0.580277 -1.233109 33 1 0 -2.876730 0.579739 -1.758724 34 1 0 2.579533 4.044511 1.865353 35 1 0 3.270374 3.889080 0.251875 36 1 0 3.513205 2.610425 1.441077 37 1 0 -1.873763 2.415199 0.263706 38 1 0 -1.624607 2.690655 -1.470393 39 1 0 -2.042685 4.048838 -0.408246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797496 0.000000 3 N 2.795126 1.695623 0.000000 4 C 2.937881 2.594657 1.280904 0.000000 5 C 4.365921 3.969200 2.393366 1.456359 0.000000 6 Al 4.088235 3.212940 3.443831 3.914767 4.782899 7 O 2.634331 1.529697 2.566579 3.370937 4.628554 8 C 1.391985 2.718808 3.464262 3.477312 4.760687 9 C 2.394174 4.020926 4.697988 4.454109 5.611178 10 C 2.753629 4.549794 5.280191 4.910412 6.058086 11 C 2.386763 4.066847 4.869343 4.551849 5.760502 12 C 1.387046 2.789212 3.694562 3.601741 4.935078 13 C 5.021266 5.035168 3.629273 2.449891 1.396313 14 C 6.401284 6.316816 4.798580 3.728250 2.410217 15 C 7.110152 6.695264 5.041239 4.229459 2.773526 16 C 6.670625 5.942308 4.246938 3.750608 2.405641 17 C 5.366855 4.561867 2.866415 2.491899 1.398655 18 C 5.108686 4.538262 5.223753 5.702727 6.660786 19 O 5.215431 3.907169 3.595039 4.207211 4.688498 20 C 4.103656 4.257109 3.814467 3.196907 3.642996 21 N 3.832670 3.612770 3.382868 3.175055 3.854775 22 C 5.642432 4.297435 3.421911 3.887716 3.957567 23 H 2.415110 2.780521 2.080357 1.093261 2.170779 24 H 2.157254 2.825201 3.407311 3.595194 4.772351 25 H 3.378671 4.861385 5.437873 5.171408 6.205653 26 H 3.837346 5.633371 6.319835 5.862394 6.914319 27 H 3.369177 4.928731 5.697610 5.317279 6.440157 28 H 2.149289 2.944772 3.808674 3.799890 5.069578 29 H 4.670786 5.054322 3.922302 2.645773 2.149986 30 H 7.067820 7.179327 5.743927 4.593887 3.392921 31 H 8.188556 7.769706 6.106252 5.313641 3.857733 32 H 7.500410 6.590981 4.915937 4.629066 3.389214 33 H 5.295979 4.173498 2.559581 2.704028 2.145526 34 H 6.035107 5.496356 5.984356 6.350574 7.150235 35 H 5.539685 4.770678 5.612301 6.287371 7.293117 36 H 4.799810 4.605315 5.490942 5.865760 6.939665 37 H 5.447662 4.371602 3.253939 3.345298 3.190712 38 H 5.469583 3.954381 2.972023 3.650649 3.737049 39 H 6.735861 5.366532 4.478898 4.903980 4.781367 6 7 8 9 10 6 Al 0.000000 7 O 1.903675 0.000000 8 C 5.434437 3.894863 0.000000 9 C 6.413122 5.018037 1.387094 0.000000 10 C 6.313230 5.185005 2.404299 1.391451 0.000000 11 C 5.204542 4.320230 2.786106 2.413963 1.389388 12 C 3.925606 2.937374 2.428857 2.796111 2.410176 13 C 5.614670 5.630696 5.314547 5.868871 6.137970 14 C 6.680642 6.872666 6.643564 7.159825 7.436658 15 C 7.002998 7.241892 7.377186 8.068012 8.480285 16 C 6.357908 6.498298 6.997042 7.890540 8.429482 17 C 5.231620 5.172365 5.756322 6.747274 7.316190 18 C 1.944227 3.027041 6.487792 7.291888 6.944191 19 O 1.718120 2.933895 6.425945 7.558614 7.666732 20 C 3.068702 3.838145 5.181560 5.703376 5.318711 21 N 1.898255 2.887460 5.081481 5.809913 5.531201 22 C 2.848704 3.767153 6.691565 7.851409 8.091066 23 H 4.133947 3.524805 2.919262 3.656262 3.944136 24 H 5.882552 4.235287 1.085350 2.151036 3.391723 25 H 7.437149 5.983607 2.142886 1.083255 2.152293 26 H 7.287932 6.235937 3.384691 2.145977 1.083718 27 H 5.508241 4.921621 3.869148 3.395867 2.149677 28 H 3.099817 2.524292 3.406520 3.877346 3.394600 29 H 5.651240 5.619072 4.937731 5.277341 5.372119 30 H 7.448575 7.705837 7.259075 7.602340 7.764249 31 H 7.965132 8.291328 8.427842 9.079037 9.480701 32 H 6.935064 7.110841 7.828767 8.795239 9.396938 33 H 4.966955 4.774325 5.730753 6.873071 7.532203 34 H 2.556802 4.005518 7.425296 8.178545 7.740327 35 H 2.558407 3.258838 6.869210 7.753468 7.514122 36 H 2.563577 3.201950 6.147986 6.785713 6.287461 37 H 3.034148 3.992597 6.454614 7.508162 7.683789 38 H 3.384297 3.749479 6.367935 7.614930 8.040321 39 H 3.669406 4.768024 7.785751 8.945223 9.167557 11 12 13 14 15 11 C 0.000000 12 C 1.389343 0.000000 13 C 5.897877 5.344750 0.000000 14 C 7.232135 6.719404 1.387052 0.000000 15 C 8.256530 7.581377 2.401003 1.389329 0.000000 16 C 8.164735 7.304089 2.784164 2.416155 1.393732 17 C 7.017381 6.070413 2.421537 2.790537 2.405012 18 C 5.681891 4.592491 7.380859 8.464218 8.867894 19 O 6.686033 5.364594 5.683983 6.511633 6.490777 20 C 4.294366 3.559659 3.676990 4.705893 5.519572 21 N 4.425094 3.400000 4.277878 5.352038 5.957734 22 C 7.248680 5.966673 4.979181 5.599384 5.361998 23 H 3.600762 2.849213 2.611875 3.996555 4.793659 24 H 3.871413 3.409605 5.470929 6.723414 7.301024 25 H 3.396098 3.879353 6.402343 7.610386 8.505308 26 H 2.145311 3.390002 6.837013 8.069117 9.191961 27 H 1.083042 2.140302 6.444405 7.725540 8.816044 28 H 2.154111 1.081274 5.514403 6.847208 7.655100 29 H 5.144409 4.792950 1.084462 2.149762 3.387376 30 H 7.599157 7.253197 2.145155 1.083237 2.149270 31 H 9.276097 8.638074 3.383118 2.145508 1.084210 32 H 9.127365 8.199631 3.867605 3.396364 2.151639 33 H 7.207363 6.128168 3.396295 3.873392 3.394998 34 H 6.424901 5.420280 7.765537 8.743326 9.129331 35 H 6.322731 5.190619 8.144774 9.235819 9.542610 36 H 4.984805 4.061168 7.555316 8.717848 9.269994 37 H 6.863988 5.685550 4.035191 4.613848 4.489291 38 H 7.348249 6.043012 4.950233 5.586175 5.229046 39 H 8.295165 7.022514 5.712834 6.130558 5.720364 16 17 18 19 20 16 C 0.000000 17 C 1.383167 0.000000 18 C 8.279763 7.173483 0.000000 19 O 5.640891 4.664438 3.178644 0.000000 20 C 5.498940 4.656164 4.266487 3.971619 0.000000 21 N 5.663735 4.668573 3.227326 2.946181 1.170771 22 C 4.430621 3.617576 4.516120 1.393233 4.175596 23 H 4.575512 3.440811 5.716494 4.805474 2.882550 24 H 6.802475 5.572948 7.071262 6.638642 5.857048 25 H 8.366778 7.291070 8.354653 8.506013 6.667691 26 H 9.256263 8.211223 7.814756 8.680880 6.078345 27 H 8.817802 7.727314 5.716203 7.087803 4.401876 28 H 7.345742 6.129299 3.585593 4.682129 3.026062 29 H 3.868236 3.401240 7.263962 6.030720 3.314576 30 H 3.397960 3.873719 9.143875 7.385535 5.146766 31 H 2.148359 3.384713 9.808652 7.360133 6.432333 32 H 1.083468 2.140573 8.845432 5.986088 6.397290 33 H 2.153329 1.083022 6.895752 4.220499 5.050754 34 H 8.612413 7.622543 1.094857 3.487308 4.483012 35 H 8.828691 7.684314 1.094721 3.454842 5.252166 36 H 8.777567 7.629639 1.095657 4.076446 4.286652 37 H 3.749387 3.012571 4.812571 2.080837 3.431175 38 H 4.102166 3.183820 5.122289 2.063653 4.756170 39 H 4.789564 4.242713 5.094550 2.047019 4.980731 21 22 23 24 25 21 N 0.000000 22 C 3.422008 0.000000 23 H 3.091609 4.696411 0.000000 24 H 5.692937 6.773110 3.316211 0.000000 25 H 6.825235 8.716982 4.431641 2.475501 0.000000 26 H 6.403461 9.102486 4.852274 4.285570 2.475732 27 H 4.621608 7.731256 4.346360 4.954453 4.291491 28 H 2.670961 5.442047 3.198772 4.298875 4.960593 29 H 4.107590 5.543411 2.339284 5.273731 5.831065 30 H 5.954867 6.525013 4.669646 7.415809 8.006069 31 H 6.909650 6.167025 5.857333 8.332280 9.474504 32 H 6.452215 4.671026 5.536216 7.544200 9.250729 33 H 4.810798 3.181829 3.779405 5.438467 7.433593 34 H 3.549401 4.757667 6.374213 8.038433 9.253320 35 H 4.156941 4.846823 6.392137 7.352863 8.784161 36 H 3.403218 5.353282 5.679430 6.851494 7.854060 37 H 2.936388 1.100929 4.094880 6.609372 8.363374 38 H 4.029485 1.099677 4.602101 6.280083 8.399823 39 H 4.277186 1.096605 5.728797 7.844594 9.806646 26 27 28 29 30 26 H 0.000000 27 H 2.474497 0.000000 28 H 4.288492 2.475662 0.000000 29 H 5.982947 5.610323 5.022372 0.000000 30 H 8.277506 7.994801 7.396636 2.477894 0.000000 31 H 10.150915 9.802759 8.697689 4.283367 2.473751 32 H 10.251139 9.801992 8.206874 4.951616 4.290733 33 H 8.496531 7.973622 6.154161 4.285439 4.956562 34 H 8.561327 6.332397 4.364423 7.656094 9.363324 35 H 8.411116 6.432577 4.275325 8.097016 9.981148 36 H 7.082699 4.900537 3.042648 7.286539 9.330278 37 H 8.645984 7.310492 5.207724 4.594577 5.492225 38 H 9.081517 7.964448 5.682324 5.610302 6.598219 39 H 10.169468 8.729682 6.443165 6.348078 7.020916 31 32 33 34 35 31 H 0.000000 32 H 2.473789 0.000000 33 H 4.289857 2.484199 0.000000 34 H 10.005548 9.152175 7.410087 0.000000 35 H 10.489672 9.310480 7.265063 1.762025 0.000000 36 H 10.240917 9.435465 7.429245 1.763053 1.762988 37 H 5.312478 4.168769 2.909481 5.005175 5.351132 38 H 6.060969 4.248881 2.471217 5.534882 5.325718 39 H 6.382601 4.832388 3.814980 5.151133 5.356293 36 37 38 39 36 H 0.000000 37 H 5.517585 0.000000 38 H 5.905947 1.773431 0.000000 39 H 6.029671 1.774494 1.774150 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2895239 0.2150697 0.1525398 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2054.5083242096 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2054.4763152921 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46855010 A.U. after 9 cycles Convg = 0.8967D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13956339D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018975 -0.000012909 -0.000016535 2 16 0.000099367 0.000006836 -0.000028445 3 7 0.000033625 -0.000023773 -0.000053492 4 6 0.000031305 0.000030228 -0.000014757 5 6 0.000010059 0.000034851 -0.000013725 6 13 -0.000098851 -0.000054401 0.000033521 7 8 0.000018749 -0.000010641 0.000034602 8 6 -0.000011738 -0.000010633 -0.000010861 9 6 -0.000027176 -0.000018937 -0.000011671 10 6 -0.000013285 -0.000025316 -0.000017080 11 6 0.000017733 -0.000026676 -0.000022526 12 6 0.000035128 -0.000019142 -0.000022386 13 6 0.000046560 0.000194312 0.000055523 14 6 0.000018984 0.000231471 0.000076372 15 6 0.000048670 0.000123749 -0.000024590 16 6 0.000010795 -0.000044194 -0.000093514 17 6 0.000036995 -0.000075924 -0.000116967 18 6 -0.000083801 0.000068663 -0.000010137 19 8 -0.000145742 -0.000147397 0.000033307 20 6 0.000065800 -0.000059941 0.000043095 21 7 0.000032707 -0.000062337 0.000046494 22 6 -0.000108302 -0.000139028 0.000113699 23 1 -0.000002327 0.000015412 0.000003949 24 1 -0.000002036 -0.000000258 -0.000000054 25 1 -0.000004281 -0.000000891 -0.000000272 26 1 -0.000002275 -0.000002482 -0.000001419 27 1 0.000002317 -0.000002807 -0.000002249 28 1 0.000004990 -0.000002039 -0.000002888 29 1 -0.000001243 0.000040763 0.000002084 30 1 0.000009128 0.000042803 -0.000008599 31 1 0.000003209 0.000013760 -0.000002240 32 1 0.000008338 -0.000021040 -0.000003087 33 1 -0.000004643 -0.000032237 0.000005453 34 1 -0.000009472 0.000004241 -0.000001943 35 1 -0.000011525 0.000006031 -0.000000282 36 1 -0.000006502 0.000012800 -0.000002229 37 1 -0.000000888 -0.000008148 0.000006166 38 1 -0.000012155 -0.000008220 0.000013514 39 1 -0.000007191 -0.000016548 0.000014170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231471 RMS 0.000052167 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 83 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17245 NET REACTION COORDINATE UP TO THIS POINT = 14.30443 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.904514 -1.405592 -0.638910 2 16 0 1.250921 -0.023164 -1.583845 3 7 0 -0.425916 -0.026660 -1.331476 4 6 0 -0.943960 -0.729102 -0.393897 5 6 0 -2.374520 -0.710276 -0.121726 6 13 0 1.152486 2.463242 0.448565 7 8 0 1.767982 1.216567 -0.851829 8 6 0 1.822168 -2.658939 -1.238882 9 6 0 2.312432 -3.763337 -0.557747 10 6 0 2.884460 -3.602876 0.700508 11 6 0 2.969402 -2.343152 1.280368 12 6 0 2.478892 -1.228761 0.611151 13 6 0 -2.849517 -1.425894 0.979183 14 6 0 -4.205040 -1.425900 1.273272 15 6 0 -5.084038 -0.709490 0.470541 16 6 0 -4.613284 0.012033 -0.625048 17 6 0 -3.262672 0.014286 -0.923256 18 6 0 2.779377 3.335663 1.058512 19 8 0 -0.115102 3.385738 -0.254195 20 6 0 -0.062209 0.466963 2.437727 21 7 0 0.408454 1.240477 1.695538 22 6 0 -1.465213 3.115843 -0.467301 23 1 0 -0.342568 -1.379034 0.247271 24 1 0 1.379720 -2.772201 -2.223459 25 1 0 2.254190 -4.745417 -1.011146 26 1 0 3.271184 -4.466493 1.228765 27 1 0 3.416202 -2.221531 2.259427 28 1 0 2.535411 -0.245077 1.056487 29 1 0 -2.149924 -1.955767 1.616274 30 1 0 -4.573635 -1.973801 2.131963 31 1 0 -6.143591 -0.706780 0.700434 32 1 0 -5.303911 0.574571 -1.241892 33 1 0 -2.876016 0.570898 -1.768005 34 1 0 2.574263 4.047445 1.864744 35 1 0 3.264803 3.893103 0.251027 36 1 0 3.511393 2.615547 1.440659 37 1 0 -1.875840 2.408042 0.269187 38 1 0 -1.631843 2.685325 -1.465343 39 1 0 -2.048528 4.042059 -0.400819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797552 0.000000 3 N 2.794996 1.695726 0.000000 4 C 2.937937 2.594577 1.280956 0.000000 5 C 4.365899 3.969098 2.393299 1.456342 0.000000 6 Al 4.088523 3.212880 3.443765 3.910997 4.778726 7 O 2.634330 1.529749 2.566878 3.368970 4.626672 8 C 1.391986 2.718939 3.462852 3.477029 4.759990 9 C 2.394149 4.021017 4.696804 4.453933 5.610599 10 C 2.753614 4.549841 5.279854 4.910509 6.058058 11 C 2.386762 4.066846 4.869912 4.552222 5.761046 12 C 1.387023 2.789155 3.695505 3.602179 4.935741 13 C 5.021896 5.034914 3.629165 2.449901 1.396328 14 C 6.401835 6.316510 4.798371 3.728220 2.410175 15 C 7.110224 6.695017 5.040993 4.229406 2.773493 16 C 6.670198 5.942174 4.246715 3.750553 2.405645 17 C 5.366256 4.561831 2.866269 2.491840 1.398661 18 C 5.111372 4.538717 5.224095 5.700443 6.657720 19 O 5.213799 3.905715 3.591880 4.199814 4.679728 20 C 4.103676 4.258824 3.818748 3.197836 3.644650 21 N 3.832691 3.613986 3.385945 3.173957 3.853937 22 C 5.641621 4.298537 3.420857 3.880812 3.947842 23 H 2.415657 2.780391 2.080457 1.093243 2.170766 24 H 2.157273 2.825402 3.404989 3.594585 4.771073 25 H 3.378648 4.861502 5.436197 5.171068 6.204706 26 H 3.837331 5.633418 6.319453 5.862470 6.914257 27 H 3.369172 4.928692 5.698589 5.317753 6.440982 28 H 2.149231 2.944573 3.810450 3.800515 5.070702 29 H 4.671939 5.053857 3.922103 2.645722 2.149962 30 H 7.068734 7.178974 5.743722 4.593886 3.392892 31 H 8.188661 7.769432 6.105983 5.313588 3.857701 32 H 7.499735 6.590907 4.915724 4.629021 3.389239 33 H 5.294793 4.173540 2.559418 2.703888 2.145493 34 H 6.037587 5.496714 5.984583 6.347816 7.146498 35 H 5.542431 4.770705 5.611619 6.284457 7.289171 36 H 4.803772 4.606534 5.492576 5.865360 6.938740 37 H 5.446055 4.372771 3.254562 3.339125 3.182044 38 H 5.470321 3.957309 2.971035 3.644104 3.726525 39 H 6.734992 5.367677 4.478110 4.897356 4.771672 6 7 8 9 10 6 Al 0.000000 7 O 1.903696 0.000000 8 C 5.434398 3.895162 0.000000 9 C 6.413145 5.018202 1.387084 0.000000 10 C 6.313556 5.184911 2.404312 1.391462 0.000000 11 C 5.205238 4.319869 2.786125 2.413960 1.389373 12 C 3.926407 2.936891 2.428852 2.796088 2.410164 13 C 5.605619 5.626411 5.316469 5.871244 6.139658 14 C 6.671481 6.868455 6.645189 7.161961 7.438299 15 C 6.997209 7.239373 7.376866 8.067907 8.480656 16 C 6.356507 6.497914 6.994706 7.888187 8.428572 17 C 5.231912 5.172819 5.753376 6.744317 7.314895 18 C 1.944203 3.027027 6.490726 7.295625 6.948563 19 O 1.718037 2.934020 6.423452 7.556080 7.664826 20 C 3.068775 3.838318 5.180694 5.701511 5.316426 21 N 1.898336 2.887554 5.080832 5.808665 5.529806 22 C 2.849043 3.769437 6.689568 7.848688 8.088549 23 H 4.127807 3.521304 2.921111 3.658140 3.945201 24 H 5.882280 4.235845 1.085348 2.151023 3.391732 25 H 7.437020 5.983897 2.142871 1.083255 2.152300 26 H 7.288265 6.235836 3.384698 2.145986 1.083718 27 H 5.509149 4.921083 3.869166 3.395872 2.149673 28 H 3.101136 2.523295 3.406488 3.877321 3.394608 29 H 5.638892 5.612951 4.942053 5.282642 5.375558 30 H 7.437046 7.700491 7.262114 7.606241 7.766990 31 H 7.958971 8.288653 8.427644 9.079091 9.481196 32 H 6.936122 7.111679 7.825381 8.791712 9.395393 33 H 4.972221 4.777340 5.725796 6.868065 7.529743 34 H 2.556699 4.005462 7.427902 8.182013 7.744616 35 H 2.558399 3.258928 6.872429 7.757719 7.519069 36 H 2.563569 3.201895 6.152529 6.791266 6.293620 37 H 3.034136 3.994211 6.451653 7.504090 7.679689 38 H 3.385979 3.753993 6.367310 7.613560 8.039240 39 H 3.668870 4.769965 7.783829 8.942416 9.164732 11 12 13 14 15 11 C 0.000000 12 C 1.389359 0.000000 13 C 5.898465 5.344740 0.000000 14 C 7.232843 6.719539 1.387059 0.000000 15 C 8.257273 7.582039 2.401049 1.389337 0.000000 16 C 8.165454 7.305252 2.784253 2.416182 1.393743 17 C 7.017992 6.071665 2.421588 2.790507 2.404973 18 C 5.686323 4.596128 7.373138 8.455808 8.862407 19 O 6.685000 5.363882 5.670102 6.497123 6.479695 20 C 4.292656 3.559361 3.671423 4.701269 5.520201 21 N 4.424163 3.399962 4.270488 5.345297 5.955707 22 C 7.247122 5.966121 4.963466 5.582444 5.348702 23 H 3.600828 2.848794 2.612027 3.996694 4.793711 24 H 3.871431 3.409605 5.473198 6.725266 7.300176 25 H 3.396092 3.879331 6.405346 7.613108 8.504921 26 H 2.145300 3.389997 6.838896 8.071004 9.192372 27 H 1.083042 2.140317 6.444478 7.725857 8.817055 28 H 2.154156 1.081273 5.513416 6.846533 7.656044 29 H 5.144940 4.792155 1.084473 2.149863 3.387467 30 H 7.599937 7.253005 2.145155 1.083239 2.149260 31 H 9.276890 8.638729 3.383157 2.145520 1.084210 32 H 9.128122 8.201085 3.867698 3.396389 2.151647 33 H 7.207855 6.129779 3.396310 3.873355 3.394973 34 H 6.429413 5.423923 7.756227 8.733058 9.122598 35 H 6.327533 5.194308 8.136759 9.226881 9.535994 36 H 4.990805 4.066060 7.550323 8.712327 9.267061 37 H 6.860954 5.683921 4.018857 4.597007 4.477955 38 H 7.348195 6.044009 4.935642 5.569877 5.214409 39 H 8.293185 7.021620 5.696007 6.111603 5.705330 16 17 18 19 20 16 C 0.000000 17 C 1.383144 0.000000 18 C 8.278425 7.173932 0.000000 19 O 5.634986 4.660636 3.178634 0.000000 20 C 5.504529 4.663055 4.266883 3.970956 0.000000 21 N 5.666749 4.673199 3.227520 2.945796 1.170766 22 C 4.423673 3.613643 4.515857 1.393218 4.174228 23 H 4.575480 3.440708 5.712532 4.796484 2.878264 24 H 6.798748 5.568378 7.073640 6.635715 5.856450 25 H 8.363289 7.286855 8.358418 8.503070 6.665533 26 H 9.255195 8.209740 7.819495 8.678919 6.075532 27 H 8.819391 7.728888 5.721027 7.087303 4.399902 28 H 7.348299 6.132243 3.589043 4.682513 3.026955 29 H 3.868321 3.401254 7.253161 6.014220 3.301963 30 H 3.397973 3.873690 9.132880 7.368645 5.138461 31 H 2.148356 3.384672 9.802495 7.348653 6.432656 32 H 1.083472 2.140586 8.846187 5.983473 6.405203 33 H 2.153319 1.083015 6.900478 4.223458 5.061274 34 H 8.610718 7.622934 1.094858 3.487183 4.483207 35 H 8.825784 7.683234 1.094719 3.454913 5.252533 36 H 8.778144 7.631684 1.095652 4.076418 4.287329 37 H 3.746214 3.012522 4.811918 2.080869 3.429229 38 H 4.091647 3.176147 5.123636 2.063483 4.755927 39 H 4.782192 4.239108 5.092868 2.047045 4.978365 21 22 23 24 25 21 N 0.000000 22 C 3.421330 0.000000 23 H 3.085992 4.687735 0.000000 24 H 5.692406 6.771026 3.318388 0.000000 25 H 6.823767 8.713732 4.433881 2.475476 0.000000 26 H 6.401766 9.099556 4.853343 4.285570 2.475737 27 H 4.620608 7.729866 4.345910 4.954470 4.291494 28 H 2.671929 5.442675 3.197413 4.298839 4.960568 29 H 4.094821 5.525518 2.339515 5.279063 5.837954 30 H 5.945020 6.505609 4.669876 7.419541 8.011253 31 H 6.907339 6.153315 5.857401 8.331586 9.474325 32 H 6.457789 4.668368 5.536163 7.538918 9.245562 33 H 4.819980 3.187310 3.779144 5.430933 7.426645 34 H 3.549427 4.756436 6.369521 8.040392 9.256760 35 H 4.157135 4.846976 6.388158 7.355467 8.788540 36 H 3.403529 5.353243 5.677487 6.855481 7.859751 37 H 2.935248 1.100914 4.085749 6.606578 8.358730 38 H 4.030082 1.099635 4.595029 6.279239 8.397826 39 H 4.275550 1.096609 5.720014 7.842770 9.803347 26 27 28 29 30 26 H 0.000000 27 H 2.474500 0.000000 28 H 4.288518 2.475728 0.000000 29 H 5.986845 5.609460 5.019182 0.000000 30 H 8.280728 7.994693 7.394841 2.478030 0.000000 31 H 10.151480 9.803804 8.698564 4.283469 2.473738 32 H 10.249328 9.803969 8.210319 4.951703 4.290735 33 H 8.493762 7.975580 6.158499 4.285393 4.956527 34 H 8.566055 6.337562 4.368127 7.643183 9.349827 35 H 8.416582 6.437806 4.278471 8.086560 9.969935 36 H 7.089279 4.906807 3.046851 7.278617 9.322429 37 H 8.641288 7.307510 5.207496 4.575216 5.472530 38 H 9.079999 7.964541 5.684443 5.595044 6.580441 39 H 10.166136 8.727700 6.443273 6.328733 6.998694 31 32 33 34 35 31 H 0.000000 32 H 2.473773 0.000000 33 H 4.289837 2.484247 0.000000 34 H 9.997963 9.153015 7.415443 0.000000 35 H 10.482307 9.309368 7.267957 1.762030 0.000000 36 H 10.237407 9.437756 7.434723 1.763063 1.763004 37 H 5.301112 4.170929 2.919863 5.003685 5.350882 38 H 6.045894 4.241379 2.471917 5.534996 5.327457 39 H 6.366613 4.829948 3.821373 5.148107 5.355238 36 37 38 39 36 H 0.000000 37 H 5.517035 0.000000 38 H 5.907842 1.773419 0.000000 39 H 6.028159 1.774469 1.774137 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897652 0.2150312 0.1526482 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2054.7476646905 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2054.7156358248 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46857869 A.U. after 10 cycles Convg = 0.3379D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13892232D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018213 -0.000013234 -0.000016096 2 16 0.000094353 0.000007000 -0.000028519 3 7 0.000031419 -0.000027612 -0.000052661 4 6 0.000031629 0.000034506 -0.000012655 5 6 0.000009070 0.000038683 -0.000011051 6 13 -0.000092125 -0.000054497 0.000037908 7 8 0.000017147 -0.000010574 0.000034955 8 6 -0.000013708 -0.000010413 -0.000010547 9 6 -0.000027943 -0.000019056 -0.000011621 10 6 -0.000012640 -0.000025490 -0.000017707 11 6 0.000018556 -0.000026257 -0.000023814 12 6 0.000035944 -0.000018901 -0.000022828 13 6 0.000052455 0.000200683 0.000058946 14 6 0.000015208 0.000234442 0.000077335 15 6 0.000049062 0.000116933 -0.000025156 16 6 0.000004552 -0.000053511 -0.000094495 17 6 0.000036800 -0.000084205 -0.000116511 18 6 -0.000079321 0.000064665 -0.000007877 19 8 -0.000134711 -0.000137492 0.000036584 20 6 0.000068139 -0.000060940 0.000041769 21 7 0.000032169 -0.000062953 0.000042932 22 6 -0.000104505 -0.000130986 0.000107311 23 1 -0.000004905 0.000019632 0.000004949 24 1 -0.000002271 -0.000000424 0.000000031 25 1 -0.000004314 -0.000000935 -0.000000197 26 1 -0.000002149 -0.000002426 -0.000001531 27 1 0.000002384 -0.000002697 -0.000002465 28 1 0.000005139 -0.000002336 -0.000002874 29 1 -0.000011299 0.000039935 -0.000004951 30 1 0.000008883 0.000044285 -0.000010739 31 1 0.000003030 0.000013015 -0.000002400 32 1 0.000008959 -0.000023676 -0.000001623 33 1 -0.000004381 -0.000031937 0.000007636 34 1 -0.000008887 0.000003791 -0.000001590 35 1 -0.000011171 0.000005180 0.000000188 36 1 -0.000006578 0.000012210 -0.000002242 37 1 -0.000001808 -0.000008730 0.000006493 38 1 -0.000013611 -0.000010141 0.000011700 39 1 -0.000006781 -0.000015538 0.000013413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234442 RMS 0.000051616 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 84 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17245 NET REACTION COORDINATE UP TO THIS POINT = 14.47688 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.905294 -1.406124 -0.639605 2 16 0 1.252533 -0.023078 -1.584335 3 7 0 -0.424715 -0.027612 -1.333930 4 6 0 -0.942689 -0.727185 -0.394089 5 6 0 -2.373369 -0.708174 -0.122637 6 13 0 1.150665 2.462092 0.449377 7 8 0 1.768519 1.216183 -0.850650 8 6 0 1.821464 -2.659486 -1.239343 9 6 0 2.311096 -3.764203 -0.558288 10 6 0 2.883896 -3.604076 0.699671 11 6 0 2.970331 -2.344347 1.279265 12 6 0 2.480550 -1.229603 0.610070 13 6 0 -2.848031 -1.416987 0.982826 14 6 0 -4.203540 -1.415472 1.277001 15 6 0 -5.082833 -0.704460 0.469798 16 6 0 -4.612430 0.010036 -0.630548 17 6 0 -3.261855 0.010784 -0.928842 18 6 0 2.775735 3.338618 1.058210 19 8 0 -0.119576 3.381132 -0.252941 20 6 0 -0.059099 0.463994 2.439835 21 7 0 0.409795 1.238121 1.697171 22 6 0 -1.469982 3.109929 -0.462475 23 1 0 -0.341226 -1.374234 0.249885 24 1 0 1.378311 -2.772535 -2.223625 25 1 0 2.251679 -4.746308 -1.011479 26 1 0 3.270033 -4.467977 1.227892 27 1 0 3.417686 -2.222973 2.258100 28 1 0 2.538245 -0.245863 1.055125 29 1 0 -2.148122 -1.942071 1.623513 30 1 0 -4.571898 -1.957846 2.139294 31 1 0 -6.142348 -0.700467 0.699849 32 1 0 -5.303315 0.568357 -1.250932 33 1 0 -2.875420 0.561904 -1.777274 34 1 0 2.569203 4.050199 1.864258 35 1 0 3.259446 3.896934 0.250305 36 1 0 3.509636 2.620415 1.440321 37 1 0 -1.877902 2.401291 0.274697 38 1 0 -1.638757 2.679809 -1.460287 39 1 0 -2.054118 4.035473 -0.393908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797617 0.000000 3 N 2.794875 1.695843 0.000000 4 C 2.938068 2.594505 1.281016 0.000000 5 C 4.365930 3.969016 2.393251 1.456328 0.000000 6 Al 4.088820 3.212854 3.443927 3.907052 4.774579 7 O 2.634339 1.529805 2.567268 3.366865 4.624759 8 C 1.391987 2.719072 3.461362 3.476893 4.759336 9 C 2.394122 4.021112 4.695572 4.453937 5.610109 10 C 2.753600 4.549898 5.279539 4.910761 6.058158 11 C 2.386761 4.066856 4.870563 4.552697 5.761729 12 C 1.386999 2.789111 3.696550 3.602683 4.936525 13 C 5.022599 5.034672 3.629074 2.449907 1.396341 14 C 6.402447 6.316229 4.798191 3.728194 2.410142 15 C 7.110347 6.694820 5.040796 4.229374 2.773480 16 C 6.669806 5.942104 4.246542 3.750521 2.405658 17 C 5.365698 4.561855 2.866171 2.491804 1.398669 18 C 5.113984 4.539184 5.224626 5.697948 6.654637 19 O 5.212239 3.904349 3.589036 4.192339 4.671080 20 C 4.103551 4.260464 3.823173 3.198556 3.646380 21 N 3.832633 3.615122 3.389109 3.172540 3.853021 22 C 5.640798 4.299581 3.419968 3.873779 3.938212 23 H 2.416415 2.780298 2.080585 1.093221 2.170717 24 H 2.157292 2.825602 3.402508 3.594120 4.769784 25 H 3.378624 4.861621 5.434441 5.170929 6.203841 26 H 3.837317 5.633476 6.319093 5.862710 6.914335 27 H 3.369165 4.928665 5.699679 5.318305 6.441960 28 H 2.149173 2.944391 3.812394 3.801157 5.071963 29 H 4.673235 5.053443 3.921959 2.645701 2.149949 30 H 7.069703 7.178631 5.743537 4.593877 3.392866 31 H 8.188811 7.769210 6.105761 5.313555 3.857687 32 H 7.499089 6.590910 4.915568 4.629003 3.389272 33 H 5.293643 4.173659 2.559304 2.703775 2.145455 34 H 6.039998 5.497090 5.985022 6.344834 7.142750 35 H 5.545096 4.770754 5.611140 6.281374 7.285239 36 H 4.807601 4.607723 5.494327 5.864698 6.937729 37 H 5.444716 4.374150 3.255611 3.333056 3.173663 38 H 5.470709 3.959866 2.969847 3.637155 3.715829 39 H 6.734114 5.368695 4.477416 4.890622 4.762110 6 7 8 9 10 6 Al 0.000000 7 O 1.903708 0.000000 8 C 5.434364 3.895471 0.000000 9 C 6.413169 5.018377 1.387074 0.000000 10 C 6.313884 5.184830 2.404326 1.391474 0.000000 11 C 5.205934 4.319521 2.786142 2.413955 1.389359 12 C 3.927217 2.936419 2.428844 2.796063 2.410153 13 C 5.596551 5.622077 5.318460 5.873759 6.141541 14 C 6.662430 6.864256 6.646821 7.164169 7.440098 15 C 6.991707 7.236953 7.376490 8.067786 8.481120 16 C 6.355476 6.497673 6.992280 7.885767 8.427704 17 C 5.232469 5.173371 5.750381 6.741336 7.313653 18 C 1.944178 3.027038 6.493584 7.299248 6.952788 19 O 1.717963 2.934138 6.421035 7.553623 7.662992 20 C 3.068851 3.838393 5.179671 5.699492 5.313999 21 N 1.898416 2.887560 5.080085 5.807347 5.528386 22 C 2.849378 3.771584 6.687548 7.845982 8.086081 23 H 4.121036 3.517452 2.923508 3.660589 3.946634 24 H 5.882014 4.236413 1.085346 2.151009 3.391741 25 H 7.436892 5.984197 2.142856 1.083256 2.152307 26 H 7.288598 6.235748 3.384706 2.145995 1.083718 27 H 5.510055 4.920556 3.869183 3.395875 2.149669 28 H 3.102472 2.522308 3.406454 3.877294 3.394616 29 H 5.626477 5.606794 4.946539 5.288199 5.379308 30 H 7.425591 7.695136 7.265161 7.610222 7.769908 31 H 7.953147 8.286098 8.427368 9.079103 9.481774 32 H 6.937661 7.112717 7.821866 8.788065 9.393853 33 H 4.977755 4.780469 5.720791 6.863023 7.527308 34 H 2.556604 4.005430 7.430432 8.185366 7.748756 35 H 2.558389 3.259047 6.875571 7.761843 7.523836 36 H 2.563549 3.201859 6.156937 6.796637 6.299555 37 H 3.034210 3.995907 6.448961 7.500326 7.675921 38 H 3.387490 3.758109 6.366318 7.611848 8.037849 39 H 3.668417 4.771746 7.781861 8.939634 9.162020 11 12 13 14 15 11 C 0.000000 12 C 1.389374 0.000000 13 C 5.899255 5.344889 0.000000 14 C 7.233757 6.719852 1.387064 0.000000 15 C 8.258203 7.582890 2.401090 1.389342 0.000000 16 C 8.166319 7.306586 2.784326 2.416197 1.393752 17 C 7.018726 6.073057 2.421622 2.790470 2.404939 18 C 5.690591 4.599632 7.365338 8.447457 8.857189 19 O 6.684033 5.363238 5.656283 6.482816 6.469029 20 C 4.290821 3.558951 3.665939 4.696911 5.521253 21 N 4.423241 3.399923 4.263017 5.338629 5.953909 22 C 7.245631 5.965618 4.947816 5.565732 5.335859 23 H 3.600993 2.848346 2.612106 3.996766 4.793725 24 H 3.871448 3.409603 5.475472 6.727040 7.299167 25 H 3.396084 3.879306 6.408485 7.615870 8.504457 26 H 2.145289 3.389993 6.841002 8.073072 9.192885 27 H 1.083041 2.140330 6.444777 7.726429 8.818318 28 H 2.154198 1.081271 5.512597 6.846085 7.657268 29 H 5.145765 4.791585 1.084466 2.149912 3.387516 30 H 7.600938 7.252992 2.145149 1.083238 2.149243 31 H 9.277876 8.639585 3.383194 2.145533 1.084210 32 H 9.129017 8.202716 3.867775 3.396399 2.151648 33 H 7.208435 6.131503 3.396308 3.873308 3.394950 34 H 6.433766 5.427445 7.746836 8.722871 9.116192 35 H 6.332134 5.197835 8.128690 9.218021 9.529670 36 H 4.996563 4.070746 7.545186 8.706787 9.264299 37 H 6.858251 5.682603 4.002730 4.580490 4.467140 38 H 7.347855 6.044714 4.920861 5.553574 5.200016 39 H 8.291362 7.020841 5.679349 6.093009 5.690876 16 17 18 19 20 16 C 0.000000 17 C 1.383124 0.000000 18 C 8.277460 7.174632 0.000000 19 O 5.629619 4.657253 3.178640 0.000000 20 C 5.510549 4.670228 4.267157 3.970440 0.000000 21 N 5.670027 4.677961 3.227697 2.945449 1.170762 22 C 4.417303 3.610126 4.515628 1.393216 4.173124 23 H 4.575429 3.440602 5.707873 4.787011 2.873074 24 H 6.794820 5.563674 7.075976 6.632864 5.855691 25 H 8.359660 7.282569 8.362074 8.500207 6.663221 26 H 9.254168 8.208310 7.824069 8.677029 6.072583 27 H 8.821190 7.730624 5.725656 7.086858 4.397824 28 H 7.351131 6.135401 3.592342 4.682964 3.027790 29 H 3.868375 3.401259 7.242211 5.997714 3.289308 30 H 3.397973 3.873651 9.121896 7.351914 5.130399 31 H 2.148353 3.384635 9.796675 7.337645 6.433463 32 H 1.083476 2.140605 8.847459 5.981542 6.413615 33 H 2.153309 1.083006 6.905481 4.226856 5.072007 34 H 8.609461 7.623616 1.094859 3.487078 4.483316 35 H 8.823281 7.682442 1.094716 3.455010 5.252794 36 H 8.778982 7.633885 1.095644 4.076397 4.287778 37 H 3.743689 3.013031 4.811321 2.080913 3.427680 38 H 4.081530 3.168687 5.124899 2.063358 4.755639 39 H 4.775468 4.235907 5.091339 2.047067 4.976510 21 22 23 24 25 21 N 0.000000 22 C 3.420716 0.000000 23 H 3.079459 4.678597 0.000000 24 H 5.691750 6.768885 3.321190 0.000000 25 H 6.822222 8.710490 4.436787 2.475449 0.000000 26 H 6.400057 9.096689 4.854785 4.285569 2.475741 27 H 4.619656 7.728563 4.345424 4.954486 4.291496 28 H 2.672963 5.443376 3.195776 4.298804 4.960542 29 H 4.081910 5.507625 2.339694 5.284494 5.845099 30 H 5.935229 6.486403 4.670016 7.423191 8.016490 31 H 6.905314 6.140124 5.857427 8.330695 9.474026 32 H 6.463708 4.666444 5.536103 7.533380 9.240181 33 H 4.829252 3.193178 3.778908 5.423278 7.419616 34 H 3.549471 4.755292 6.364061 8.042308 9.260087 35 H 4.157308 4.847156 6.383576 7.358044 8.792799 36 H 3.403780 5.353209 5.674812 6.859370 7.865264 37 H 2.934273 1.100903 4.076344 6.604015 8.354392 38 H 4.030455 1.099599 4.587323 6.278012 8.395482 39 H 4.274185 1.096607 5.710814 7.840816 9.800049 26 27 28 29 30 26 H 0.000000 27 H 2.474504 0.000000 28 H 4.288543 2.475789 0.000000 29 H 5.991087 5.608907 5.016196 0.000000 30 H 8.284160 7.994865 7.393270 2.478098 0.000000 31 H 10.152137 9.805123 8.699746 4.283524 2.473725 32 H 10.247513 9.806156 8.214068 4.951760 4.290723 33 H 8.491014 7.977655 6.163014 4.285348 4.956478 34 H 8.570615 6.342533 4.371705 7.630099 9.336357 35 H 8.421847 6.442790 4.281429 8.075981 9.958748 36 H 7.095620 4.912802 3.050824 7.270493 9.314517 37 H 8.636936 7.304860 5.207576 4.555998 5.453110 38 H 9.078180 7.964376 5.686316 5.579520 6.562632 39 H 10.162946 8.725935 6.443550 6.309505 6.976833 31 32 33 34 35 31 H 0.000000 32 H 2.473749 0.000000 33 H 4.289817 2.484301 0.000000 34 H 9.990785 9.154462 7.421110 0.000000 35 H 10.475300 9.308814 7.271181 1.762036 0.000000 36 H 10.234127 9.440439 7.440385 1.763071 1.763018 37 H 5.290289 4.173805 2.930695 5.002234 5.350690 38 H 6.031151 4.234507 2.472921 5.535114 5.329156 39 H 6.351303 4.828320 3.828044 5.145350 5.354265 36 37 38 39 36 H 0.000000 37 H 5.516544 0.000000 38 H 5.909568 1.773395 0.000000 39 H 6.026785 1.774439 1.774123 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900032 0.2149865 0.1527532 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2054.9761723399 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2054.9441239392 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46860698 A.U. after 10 cycles Convg = 0.3563D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13827546D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016715 -0.000013869 -0.000015968 2 16 0.000089365 0.000006837 -0.000027636 3 7 0.000029928 -0.000032222 -0.000048424 4 6 0.000034695 0.000041766 -0.000009180 5 6 0.000007205 0.000042012 -0.000009371 6 13 -0.000089227 -0.000055652 0.000039217 7 8 0.000014027 -0.000012280 0.000033608 8 6 -0.000016355 -0.000010651 -0.000009776 9 6 -0.000029345 -0.000019150 -0.000011212 10 6 -0.000012019 -0.000025297 -0.000018720 11 6 0.000020417 -0.000026328 -0.000025034 12 6 0.000037889 -0.000019079 -0.000023574 13 6 0.000050327 0.000205007 0.000061048 14 6 0.000011330 0.000237387 0.000074191 15 6 0.000048494 0.000111095 -0.000027217 16 6 0.000001726 -0.000059532 -0.000096567 17 6 0.000035770 -0.000087052 -0.000114763 18 6 -0.000076100 0.000060502 -0.000005789 19 8 -0.000130116 -0.000132688 0.000038564 20 6 0.000072992 -0.000056750 0.000038853 21 7 0.000031470 -0.000065886 0.000045470 22 6 -0.000096634 -0.000127083 0.000105151 23 1 -0.000009571 0.000022661 0.000001183 24 1 -0.000002530 -0.000000375 0.000000197 25 1 -0.000004473 -0.000000716 -0.000000086 26 1 -0.000001996 -0.000002484 -0.000001449 27 1 0.000002613 -0.000002522 -0.000002710 28 1 0.000005697 -0.000002615 -0.000003230 29 1 -0.000011914 0.000037290 -0.000006011 30 1 0.000008370 0.000044265 -0.000010598 31 1 0.000002290 0.000012011 -0.000002456 32 1 0.000010273 -0.000026173 -0.000000499 33 1 -0.000004540 -0.000028934 0.000007188 34 1 -0.000008492 0.000003615 -0.000001331 35 1 -0.000010554 0.000004837 0.000000291 36 1 -0.000005643 0.000011201 -0.000001773 37 1 -0.000001534 -0.000008108 0.000006730 38 1 -0.000012646 -0.000012071 0.000009255 39 1 -0.000007907 -0.000012970 0.000012429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237387 RMS 0.000051270 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000014416 Current lowest Hessian eigenvalue = 0.0000010259 Pt126 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 85 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17245 NET REACTION COORDINATE UP TO THIS POINT = 14.64934 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.906033 -1.406681 -0.640295 2 16 0 1.254091 -0.023013 -1.584817 3 7 0 -0.423561 -0.028598 -1.336398 4 6 0 -0.941468 -0.725039 -0.394115 5 6 0 -2.372281 -0.705899 -0.123458 6 13 0 1.148908 2.460920 0.450216 7 8 0 1.769013 1.215783 -0.849488 8 6 0 1.820622 -2.660066 -1.239760 9 6 0 2.309664 -3.765097 -0.558813 10 6 0 2.883362 -3.605298 0.698790 11 6 0 2.971390 -2.345555 1.278078 12 6 0 2.482321 -1.230458 0.608922 13 6 0 -2.846629 -1.407897 0.986497 14 6 0 -4.202142 -1.404971 1.280663 15 6 0 -5.081748 -0.699558 0.468900 16 6 0 -4.611682 0.007873 -0.636155 17 6 0 -3.261116 0.007305 -0.934392 18 6 0 2.772203 3.341419 1.057980 19 8 0 -0.123933 3.376607 -0.251610 20 6 0 -0.055819 0.461026 2.442024 21 7 0 0.411203 1.235739 1.698804 22 6 0 -1.474581 3.104047 -0.457767 23 1 0 -0.339969 -1.368971 0.252884 24 1 0 1.376661 -2.772909 -2.223701 25 1 0 2.249002 -4.747234 -1.011773 26 1 0 3.268933 -4.469483 1.226959 27 1 0 3.419401 -2.224419 2.256642 28 1 0 2.541297 -0.246651 1.053655 29 1 0 -2.146438 -1.928179 1.630767 30 1 0 -4.570267 -1.941805 2.146512 31 1 0 -6.141247 -0.694405 0.698999 32 1 0 -5.302846 0.561814 -1.260149 33 1 0 -2.874903 0.553024 -1.786400 34 1 0 2.564286 4.052807 1.863843 35 1 0 3.254269 3.900571 0.249675 36 1 0 3.507917 2.625071 1.440073 37 1 0 -1.879999 2.394964 0.280339 38 1 0 -1.645308 2.673813 -1.455167 39 1 0 -2.059504 4.028976 -0.387714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797690 0.000000 3 N 2.794760 1.695954 0.000000 4 C 2.938282 2.594434 1.281075 0.000000 5 C 4.366027 3.968939 2.393213 1.456314 0.000000 6 Al 4.089107 3.212840 3.444176 3.902935 4.770390 7 O 2.634360 1.529858 2.567673 3.364648 4.622802 8 C 1.391986 2.719204 3.459815 3.476863 4.758711 9 C 2.394093 4.021208 4.694314 4.454092 5.609709 10 C 2.753586 4.549961 5.279253 4.911176 6.058415 11 C 2.386760 4.066876 4.871290 4.553324 5.762603 12 C 1.386976 2.789078 3.697687 3.603312 4.937479 13 C 5.023371 5.034428 3.628990 2.449903 1.396355 14 C 6.403116 6.315953 4.798029 3.728161 2.410114 15 C 7.110515 6.694649 5.040634 4.229346 2.773471 16 C 6.669452 5.942071 4.246413 3.750496 2.405669 17 C 5.365191 4.561915 2.866114 2.491785 1.398678 18 C 5.116527 4.539652 5.225225 5.695263 6.651488 19 O 5.210728 3.903051 3.586358 4.184755 4.662440 20 C 4.103399 4.262112 3.827720 3.199189 3.648206 21 N 3.832530 3.616225 3.392320 3.170912 3.852062 22 C 5.639906 4.300511 3.419079 3.866544 3.928526 23 H 2.417379 2.780248 2.080723 1.093187 2.170620 24 H 2.157310 2.825797 3.399905 3.593727 4.768451 25 H 3.378596 4.861737 5.432633 5.170942 6.203043 26 H 3.837302 5.633539 6.318764 5.863123 6.914585 27 H 3.369157 4.928647 5.700871 5.319007 6.443164 28 H 2.149115 2.944222 3.814483 3.801913 5.073436 29 H 4.674635 5.053042 3.921834 2.645685 2.149949 30 H 7.070723 7.178282 5.743361 4.593854 3.392841 31 H 8.189003 7.769016 6.105577 5.313525 3.857677 32 H 7.498476 6.590968 4.915467 4.628999 3.389303 33 H 5.292575 4.173853 2.559269 2.703715 2.145435 34 H 6.042352 5.497470 5.985536 6.341648 7.138932 35 H 5.547676 4.770805 5.610742 6.278132 7.281267 36 H 4.811340 4.608908 5.496115 5.863831 6.936622 37 H 5.443723 4.375836 3.257100 3.327184 3.165556 38 H 5.470510 3.961842 2.968130 3.629520 3.704644 39 H 6.733176 5.369505 4.476630 4.883719 4.752547 6 7 8 9 10 6 Al 0.000000 7 O 1.903714 0.000000 8 C 5.434309 3.895790 0.000000 9 C 6.413173 5.018562 1.387064 0.000000 10 C 6.314200 5.184762 2.404342 1.391485 0.000000 11 C 5.206630 4.319187 2.786161 2.413949 1.389344 12 C 3.928034 2.935960 2.428837 2.796035 2.410140 13 C 5.587456 5.617712 5.320467 5.876370 6.143626 14 C 6.653458 6.860072 6.648419 7.166413 7.442068 15 C 6.986419 7.234612 7.376030 8.067633 8.481695 16 C 6.354686 6.497524 6.989762 7.883293 8.426907 17 C 5.233133 5.173956 5.747362 6.738372 7.312509 18 C 1.944156 3.027070 6.496379 7.302776 6.956885 19 O 1.717896 2.934257 6.418657 7.551206 7.661206 20 C 3.068916 3.838453 5.178588 5.697425 5.311557 21 N 1.898486 2.887531 5.079263 5.805976 5.526956 22 C 2.849691 3.773578 6.685422 7.843205 8.083601 23 H 4.113850 3.513400 2.926271 3.663445 3.948399 24 H 5.881723 4.236987 1.085344 2.150995 3.391750 25 H 7.436739 5.984504 2.142839 1.083256 2.152314 26 H 7.288918 6.235675 3.384716 2.146005 1.083717 27 H 5.510963 4.920042 3.869201 3.395880 2.149667 28 H 3.103840 2.521326 3.406420 3.877264 3.394621 29 H 5.614018 5.600618 4.951075 5.293900 5.383326 30 H 7.414201 7.689789 7.268163 7.614239 7.773011 31 H 7.947599 8.283649 8.426978 9.079049 9.482450 32 H 6.939530 7.113895 7.818230 8.784323 9.392351 33 H 4.983329 4.783618 5.715830 6.858052 7.524987 34 H 2.556510 4.005413 7.432903 8.188634 7.752789 35 H 2.558389 3.259176 6.878642 7.765848 7.528436 36 H 2.563530 3.201870 6.161262 6.801883 6.305321 37 H 3.034384 3.997783 6.446597 7.496920 7.672539 38 H 3.388724 3.761687 6.364694 7.609521 8.035895 39 H 3.668083 4.773346 7.779758 8.936805 9.159397 11 12 13 14 15 11 C 0.000000 12 C 1.389388 0.000000 13 C 5.900302 5.345255 0.000000 14 C 7.234934 6.720397 1.387068 0.000000 15 C 8.259365 7.583970 2.401127 1.389343 0.000000 16 C 8.167367 7.308115 2.784388 2.416204 1.393760 17 C 7.019623 6.074614 2.421655 2.790434 2.404909 18 C 5.694716 4.603015 7.357472 8.439153 8.852178 19 O 6.683121 5.362660 5.642470 6.468628 6.458652 20 C 4.289017 3.558586 3.660608 4.692835 5.522693 21 N 4.422356 3.399927 4.255545 5.332087 5.952357 22 C 7.244168 5.965135 4.932145 5.549141 5.323323 23 H 3.601366 2.848029 2.612096 3.996749 4.793667 24 H 3.871465 3.409602 5.477664 6.728660 7.297941 25 H 3.396074 3.879278 6.411684 7.618611 8.503879 26 H 2.145277 3.389987 6.843334 8.075338 9.193523 27 H 1.083040 2.140341 6.445394 7.727351 8.819907 28 H 2.154239 1.081269 5.512055 6.845963 7.658843 29 H 5.146917 4.791283 1.084456 2.149939 3.387550 30 H 7.602223 7.253220 2.145139 1.083237 2.149226 31 H 9.279105 8.640682 3.383229 2.145545 1.084209 32 H 9.130081 8.204541 3.867840 3.396398 2.151640 33 H 7.209156 6.133369 3.396318 3.873265 3.394924 34 H 6.438004 5.430878 7.737379 8.712749 9.110032 35 H 6.336539 5.201194 8.120572 9.209222 9.523572 36 H 5.002122 4.075263 7.539948 8.701246 9.261679 37 H 6.855945 5.681680 3.986826 4.564263 4.456772 38 H 7.347012 6.044924 4.905635 5.537025 5.185632 39 H 8.289717 7.020193 5.662828 6.074715 5.676863 16 17 18 19 20 16 C 0.000000 17 C 1.383103 0.000000 18 C 8.276737 7.175431 0.000000 19 O 5.624600 4.654063 3.178659 0.000000 20 C 5.516920 4.677603 4.267312 3.970002 0.000000 21 N 5.673540 4.682809 3.227826 2.945132 1.170755 22 C 4.411293 3.606756 4.515420 1.393212 4.172197 23 H 4.575327 3.440473 5.702769 4.777206 2.867397 24 H 6.790678 5.558856 7.078275 6.630044 5.854855 25 H 8.355903 7.278256 8.365639 8.497379 6.660846 26 H 9.253216 8.206985 7.828505 8.675185 6.069619 27 H 8.823247 7.732567 5.730114 7.086468 4.395809 28 H 7.354274 6.138796 3.595494 4.683499 3.028760 29 H 3.868418 3.401272 7.231167 5.981189 3.276755 30 H 3.397969 3.873613 9.110940 7.335284 5.122613 31 H 2.148348 3.384601 9.791135 7.326995 6.434717 32 H 1.083479 2.140622 8.849087 5.980080 6.422424 33 H 2.153290 1.082999 6.910532 4.230370 5.082840 34 H 8.608484 7.624403 1.094860 3.486963 4.483318 35 H 8.821052 7.681782 1.094712 3.455151 5.252956 36 H 8.779996 7.636137 1.095639 4.076387 4.288032 37 H 3.741691 3.013962 4.810769 2.080952 3.426460 38 H 4.071534 3.161061 5.126013 2.063263 4.755102 39 H 4.769130 4.232797 5.090006 2.047082 4.975182 21 22 23 24 25 21 N 0.000000 22 C 3.420169 0.000000 23 H 3.072371 4.669075 0.000000 24 H 5.690994 6.766588 3.324355 0.000000 25 H 6.820608 8.707158 4.440133 2.475420 0.000000 26 H 6.398345 9.093821 4.856559 4.285570 2.475747 27 H 4.618780 7.727330 4.345078 4.954503 4.291499 28 H 2.674135 5.444157 3.194140 4.298769 4.960511 29 H 4.068973 5.489687 2.339787 5.289870 5.852348 30 H 5.925562 6.467315 4.670052 7.426672 8.021697 31 H 6.903598 6.127325 5.857379 8.329544 9.473565 32 H 6.469926 4.665016 5.536005 7.527591 9.234613 33 H 4.838516 3.199044 3.778708 5.415613 7.412636 34 H 3.549489 4.754206 6.358111 8.044182 9.263330 35 H 4.157442 4.847365 6.378607 7.360593 8.796950 36 H 3.403942 5.353177 5.671686 6.863212 7.870660 37 H 2.933505 1.100892 4.066897 6.601739 8.350400 38 H 4.030487 1.099571 4.578804 6.276123 8.392507 39 H 4.273187 1.096602 5.701316 7.838604 9.796659 26 27 28 29 30 26 H 0.000000 27 H 2.474511 0.000000 28 H 4.288566 2.475846 0.000000 29 H 5.995626 5.608747 5.013527 0.000000 30 H 8.287810 7.995424 7.392039 2.478130 0.000000 31 H 10.152903 9.806793 8.701312 4.283561 2.473718 32 H 10.245733 9.808594 8.218144 4.951805 4.290702 33 H 8.488382 7.979890 6.167707 4.285331 4.956434 34 H 8.575056 6.347367 4.375188 7.616918 9.322936 35 H 8.426927 6.447533 4.284175 8.065319 9.947598 36 H 7.101777 4.918554 3.054580 7.262244 9.306583 37 H 8.632973 7.302610 5.208071 4.536982 5.433940 38 H 9.075805 7.963760 5.687790 5.563492 6.544571 39 H 10.159883 8.724447 6.444059 6.290431 6.955319 31 32 33 34 35 31 H 0.000000 32 H 2.473714 0.000000 33 H 4.289789 2.484336 0.000000 34 H 9.983947 9.156317 7.426812 0.000000 35 H 10.468591 9.308656 7.274504 1.762041 0.000000 36 H 10.231055 9.443399 7.446066 1.763080 1.763032 37 H 5.279934 4.177250 2.941765 5.000761 5.350561 38 H 6.016542 4.228020 2.473734 5.535173 5.330785 39 H 6.336552 4.827175 3.834506 5.142909 5.353404 36 37 38 39 36 H 0.000000 37 H 5.516120 0.000000 38 H 5.911051 1.773363 0.000000 39 H 6.025607 1.774405 1.774114 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2902421 0.2149358 0.1528554 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2055.1993828098 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2055.1673148392 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46863503 A.U. after 10 cycles Convg = 0.3612D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13759375D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014783 -0.000012810 -0.000014559 2 16 0.000085229 0.000004917 -0.000026095 3 7 0.000027090 -0.000035764 -0.000047759 4 6 0.000034464 0.000048075 -0.000004010 5 6 0.000005248 0.000047064 -0.000008882 6 13 -0.000082482 -0.000053457 0.000039141 7 8 0.000013943 -0.000011043 0.000033182 8 6 -0.000019210 -0.000012038 -0.000008764 9 6 -0.000031270 -0.000019403 -0.000010525 10 6 -0.000011474 -0.000025033 -0.000019397 11 6 0.000023115 -0.000026704 -0.000026398 12 6 0.000037538 -0.000018137 -0.000025486 13 6 0.000043252 0.000204170 0.000060496 14 6 0.000006611 0.000236459 0.000069646 15 6 0.000046657 0.000105828 -0.000028974 16 6 -0.000002003 -0.000061601 -0.000098045 17 6 0.000036643 -0.000086844 -0.000110626 18 6 -0.000073235 0.000055884 -0.000004263 19 8 -0.000124233 -0.000130736 0.000039985 20 6 0.000067149 -0.000059386 0.000035155 21 7 0.000031451 -0.000064104 0.000051710 22 6 -0.000092045 -0.000126373 0.000102740 23 1 -0.000009082 0.000016345 -0.000008535 24 1 -0.000002990 -0.000000213 0.000000764 25 1 -0.000004649 -0.000000978 -0.000000008 26 1 -0.000001893 -0.000002455 -0.000001611 27 1 0.000003011 -0.000002754 -0.000003010 28 1 0.000006141 -0.000002888 -0.000003804 29 1 0.000001536 0.000045837 0.000001610 30 1 0.000007544 0.000043562 -0.000010650 31 1 0.000001488 0.000011037 -0.000002355 32 1 0.000011184 -0.000027452 0.000000183 33 1 -0.000003962 -0.000028495 0.000003959 34 1 -0.000008039 0.000003177 -0.000001151 35 1 -0.000009857 0.000004919 0.000000072 36 1 -0.000005749 0.000010646 -0.000001705 37 1 -0.000001682 -0.000006984 0.000008460 38 1 -0.000010630 -0.000013024 0.000008434 39 1 -0.000009592 -0.000009246 0.000011077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236459 RMS 0.000050466 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.906025 -1.406693 -0.640296 2 16 0 1.254092 -0.023019 -1.584813 3 7 0 -0.423547 -0.028575 -1.336376 4 6 0 -0.941482 -0.725046 -0.394157 5 6 0 -2.372285 -0.705864 -0.123461 6 13 0 1.148925 2.460915 0.450218 7 8 0 1.769021 1.215771 -0.849482 8 6 0 1.820606 -2.660076 -1.239761 9 6 0 2.309643 -3.765110 -0.558814 10 6 0 2.883339 -3.605315 0.698789 11 6 0 2.971376 -2.345574 1.278077 12 6 0 2.482316 -1.230475 0.608918 13 6 0 -2.846607 -1.407810 0.986484 14 6 0 -4.202124 -1.404924 1.280634 15 6 0 -5.081740 -0.699567 0.468898 16 6 0 -4.611683 0.007858 -0.636100 17 6 0 -3.261119 0.007305 -0.934351 18 6 0 2.772223 3.341386 1.057979 19 8 0 -0.123904 3.376601 -0.251608 20 6 0 -0.055931 0.461000 2.441925 21 7 0 0.411203 1.235755 1.698828 22 6 0 -1.474550 3.104057 -0.457750 23 1 0 -0.340034 -1.369084 0.252735 24 1 0 1.376643 -2.772914 -2.223700 25 1 0 2.248978 -4.747245 -1.011773 26 1 0 3.268904 -4.469502 1.226959 27 1 0 3.419390 -2.224441 2.256639 28 1 0 2.541317 -0.246667 1.053641 29 1 0 -2.146336 -1.927875 1.630810 30 1 0 -4.570246 -1.941730 2.146454 31 1 0 -6.141240 -0.694438 0.698989 32 1 0 -5.302860 0.561761 -1.260055 33 1 0 -2.874920 0.553029 -1.786318 34 1 0 2.564323 4.052764 1.863853 35 1 0 3.254290 3.900537 0.249678 36 1 0 3.507925 2.625028 1.440058 37 1 0 -1.880022 2.395170 0.280504 38 1 0 -1.645269 2.673591 -1.455054 39 1 0 -2.059426 4.029033 -0.387925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797688 0.000000 3 N 2.794753 1.695944 0.000000 4 C 2.938286 2.594427 1.281057 0.000000 5 C 4.366030 3.968934 2.393212 1.456311 0.000000 6 Al 4.089109 3.212840 3.444147 3.902963 4.770379 7 O 2.634360 1.529857 2.567648 3.364658 4.622792 8 C 1.391985 2.719203 3.459820 3.476855 4.758719 9 C 2.394092 4.021207 4.694318 4.454090 5.609720 10 C 2.753585 4.549959 5.279248 4.911185 6.058423 11 C 2.386760 4.066873 4.871278 4.553343 5.762609 12 C 1.386975 2.789075 3.697672 3.603333 4.937484 13 C 5.023338 5.034377 3.628938 2.449865 1.396312 14 C 6.403082 6.315912 4.797992 3.728129 2.410079 15 C 7.110499 6.694641 5.040635 4.229332 2.773459 16 C 6.669445 5.942082 4.246434 3.750475 2.405640 17 C 5.365188 4.561925 2.866135 2.491759 1.398635 18 C 5.116512 4.539635 5.225182 5.695277 6.651466 19 O 5.210719 3.903040 3.586326 4.184766 4.662420 20 C 4.103369 4.262048 3.827582 3.199104 3.648051 21 N 3.832562 3.616251 3.392315 3.170975 3.852068 22 C 5.639901 4.300507 3.419061 3.866554 3.928508 23 H 2.417375 2.780236 2.080676 1.093157 2.170582 24 H 2.157307 2.825795 3.399915 3.593702 4.768455 25 H 3.378594 4.861737 5.432642 5.170935 6.203058 26 H 3.837301 5.633537 6.318759 5.863132 6.914594 27 H 3.369157 4.928643 5.700855 5.319032 6.443171 28 H 2.149111 2.944215 3.814468 3.801954 5.073452 29 H 4.674525 5.052882 3.921675 2.645555 2.149844 30 H 7.070666 7.178211 5.743290 4.593794 3.392773 31 H 8.188985 7.769009 6.105580 5.313510 3.857665 32 H 7.498462 6.590983 4.915487 4.628960 3.389246 33 H 5.292572 4.173869 2.559285 2.703660 2.145355 34 H 6.042333 5.497454 5.985496 6.341667 7.138911 35 H 5.547663 4.770790 5.610701 6.278140 7.281243 36 H 4.811313 4.608877 5.496059 5.863835 6.936591 37 H 5.443913 4.376039 3.257324 3.327428 3.165743 38 H 5.470306 3.961671 2.967893 3.629264 3.704377 39 H 6.733173 5.369457 4.476588 4.883759 4.752586 6 7 8 9 10 6 Al 0.000000 7 O 1.903713 0.000000 8 C 5.434311 3.895789 0.000000 9 C 6.413174 5.018560 1.387064 0.000000 10 C 6.314200 5.184759 2.404341 1.391484 0.000000 11 C 5.206632 4.319184 2.786160 2.413947 1.389342 12 C 3.928038 2.935957 2.428834 2.796031 2.410137 13 C 5.587387 5.617648 5.320453 5.876370 6.143621 14 C 6.653423 6.860031 6.648390 7.166391 7.442047 15 C 6.986429 7.234609 7.376008 8.067607 8.481668 16 C 6.354698 6.497536 6.989752 7.883275 8.426880 17 C 5.233137 5.173964 5.747359 6.738363 7.312492 18 C 1.944145 3.027055 6.496363 7.302759 6.956869 19 O 1.717887 2.934247 6.418647 7.551196 7.661196 20 C 3.068914 3.838423 5.178545 5.697401 5.311568 21 N 1.898494 2.887552 5.079294 5.806003 5.526979 22 C 2.849677 3.773570 6.685419 7.843200 8.083592 23 H 4.113987 3.513470 2.926188 3.663379 3.948396 24 H 5.881722 4.236985 1.085343 2.150996 3.391750 25 H 7.436740 5.984502 2.142838 1.083255 2.152311 26 H 7.288918 6.235671 3.384716 2.146005 1.083717 27 H 5.510964 4.920038 3.869199 3.395876 2.149665 28 H 3.103849 2.521319 3.406414 3.877257 3.394615 29 H 5.613735 5.600391 4.951054 5.293925 5.383317 30 H 7.414136 7.689717 7.268113 7.614201 7.772977 31 H 7.947620 8.283653 8.426950 9.079015 9.482417 32 H 6.939550 7.113916 7.818211 8.784290 9.392308 33 H 4.983318 4.783626 5.715832 6.858046 7.524968 34 H 2.556501 4.005399 7.432883 8.188610 7.752762 35 H 2.558376 3.259163 6.878627 7.765833 7.528421 36 H 2.563512 3.201841 6.161233 6.801855 6.305296 37 H 3.034411 3.997920 6.446811 7.497119 7.672705 38 H 3.388630 3.761560 6.364483 7.609300 8.035670 39 H 3.668105 4.773309 7.779746 8.936813 9.159429 11 12 13 14 15 11 C 0.000000 12 C 1.389388 0.000000 13 C 5.900284 5.345225 0.000000 14 C 7.234911 6.720371 1.387069 0.000000 15 C 8.259345 7.583957 2.401108 1.389304 0.000000 16 C 8.167343 7.308103 2.784311 2.416104 1.393708 17 C 7.019606 6.074605 2.421565 2.790348 2.404877 18 C 5.694701 4.603001 7.357393 8.439109 8.852178 19 O 6.683112 5.362653 5.642391 6.468588 6.458670 20 C 4.289055 3.558610 3.660414 4.692674 5.522545 21 N 4.422379 3.399957 4.255490 5.332060 5.952362 22 C 7.244158 5.965127 4.932068 5.549104 5.323350 23 H 3.601429 2.848112 2.612048 3.996699 4.793615 24 H 3.871463 3.409597 5.477649 6.728626 7.297915 25 H 3.396070 3.879272 6.411696 7.618593 8.503852 26 H 2.145275 3.389984 6.843337 8.075320 9.193493 27 H 1.083040 2.140341 6.445378 7.727333 8.819890 28 H 2.154236 1.081267 5.512031 6.845954 7.658853 29 H 5.146831 4.791143 1.084436 2.149969 3.387532 30 H 7.602185 7.253174 2.145118 1.083198 2.149137 31 H 9.279082 8.640670 3.383218 2.145524 1.084209 32 H 9.130043 8.204519 3.867729 3.396258 2.151539 33 H 7.209133 6.133354 3.396193 3.873145 3.394857 34 H 6.437978 5.430857 7.737299 8.712710 9.110040 35 H 6.336525 5.201181 8.120491 9.209175 9.523571 36 H 5.002100 4.075239 7.539866 8.701195 9.261664 37 H 6.856083 5.681827 3.986898 4.564333 4.456892 38 H 7.346797 6.044723 4.905319 5.536767 5.185472 39 H 8.289761 7.020224 5.662854 6.074795 5.676987 16 17 18 19 20 16 C 0.000000 17 C 1.383104 0.000000 18 C 8.276738 7.175423 0.000000 19 O 5.624627 4.654075 3.178649 0.000000 20 C 5.516743 4.677426 4.267363 3.969946 0.000000 21 N 5.673535 4.682806 3.227814 2.945125 1.170749 22 C 4.411334 3.606779 4.515400 1.393205 4.172091 23 H 4.575258 3.440401 5.702902 4.777301 2.867486 24 H 6.790672 5.558856 7.078257 6.630032 5.854787 25 H 8.355885 7.278249 8.365621 8.497370 6.660815 26 H 9.253183 8.206965 7.828488 8.675174 6.069639 27 H 8.823221 7.732549 5.730100 7.086459 4.395882 28 H 7.354279 6.138801 3.595478 4.683498 3.028832 29 H 3.868317 3.401134 7.230869 5.980903 3.276343 30 H 3.397825 3.873488 9.110869 7.335210 5.122446 31 H 2.148308 3.384574 9.791148 7.327028 6.434583 32 H 1.083445 2.140610 8.849100 5.980124 6.422233 33 H 2.153268 1.082965 6.910513 4.230365 5.082638 34 H 8.608489 7.624399 1.094858 3.486966 4.483377 35 H 8.821059 7.681779 1.094709 3.455139 5.252992 36 H 8.779980 7.636115 1.095632 4.076368 4.288103 37 H 3.741844 3.014167 4.810736 2.080938 3.426378 38 H 4.071417 3.160884 5.125966 2.063264 4.754787 39 H 4.769219 4.232841 5.090023 2.047070 4.975229 21 22 23 24 25 21 N 0.000000 22 C 3.420153 0.000000 23 H 3.072577 4.669144 0.000000 24 H 5.691022 6.766585 3.324222 0.000000 25 H 6.820635 8.707155 4.440038 2.475423 0.000000 26 H 6.398365 9.093811 4.856557 4.285570 2.475745 27 H 4.618799 7.727318 4.345174 4.954500 4.291494 28 H 2.674178 5.444157 3.194284 4.298762 4.960504 29 H 4.068684 5.489419 2.339672 5.289870 5.852425 30 H 5.925505 6.467239 4.669988 7.426614 8.021666 31 H 6.903611 6.127366 5.857327 8.329511 9.473527 32 H 6.469913 4.665074 5.535913 7.527578 9.234579 33 H 4.838488 3.199043 3.778612 5.415625 7.412635 34 H 3.549464 4.754196 6.358256 8.044162 9.263305 35 H 4.157432 4.847346 6.378720 7.360577 8.796933 36 H 3.403928 5.353148 5.671812 6.863181 7.870631 37 H 2.933530 1.100884 4.067179 6.601969 8.350612 38 H 4.030313 1.099573 4.578581 6.275921 8.392286 39 H 4.273283 1.096602 5.701440 7.838566 9.796662 26 27 28 29 30 26 H 0.000000 27 H 2.474507 0.000000 28 H 4.288561 2.475844 0.000000 29 H 5.995648 5.608647 5.013349 0.000000 30 H 8.287785 7.995395 7.392009 2.478188 0.000000 31 H 10.152866 9.806775 8.701326 4.283563 2.473644 32 H 10.245681 9.808552 8.218142 4.951669 4.290512 33 H 8.488359 7.979861 6.167699 4.285147 4.956274 34 H 8.575027 6.347340 4.375166 7.616604 9.322869 35 H 8.426912 6.447519 4.284155 8.065027 9.947522 36 H 7.101753 4.918536 3.054551 7.261954 9.306509 37 H 8.633131 7.302718 5.208194 4.536846 5.433947 38 H 9.075576 7.963552 5.687615 5.563013 6.544275 39 H 10.159924 8.724510 6.444111 6.290277 6.955379 31 32 33 34 35 31 H 0.000000 32 H 2.473615 0.000000 33 H 4.289729 2.484335 0.000000 34 H 9.983971 9.156335 7.426793 0.000000 35 H 10.468604 9.308680 7.274497 1.762041 0.000000 36 H 10.231052 9.443389 7.446032 1.763070 1.763025 37 H 5.280037 4.177383 2.941948 5.000681 5.350536 38 H 6.016418 4.227981 2.473572 5.535153 5.330777 39 H 6.336700 4.827260 3.834466 5.142968 5.353376 36 37 38 39 36 H 0.000000 37 H 5.516101 0.000000 38 H 5.910959 1.773355 0.000000 39 H 6.025624 1.774398 1.774123 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2902447 0.2149373 0.1528559 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2055.2088415127 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2055.1767733399 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46863506 A.U. after 6 cycles Convg = 0.4141D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13755070D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015100 -0.000012026 -0.000014713 2 16 0.000087984 0.000003604 -0.000027301 3 7 0.000028868 -0.000021746 -0.000062082 4 6 0.000024373 0.000045564 -0.000002061 5 6 0.000023037 0.000049865 -0.000016624 6 13 -0.000082080 -0.000056781 0.000041989 7 8 0.000013998 -0.000011791 0.000033232 8 6 -0.000019433 -0.000012719 -0.000008573 9 6 -0.000031713 -0.000019345 -0.000011110 10 6 -0.000011313 -0.000026136 -0.000019187 11 6 0.000023437 -0.000025822 -0.000026115 12 6 0.000037982 -0.000018226 -0.000025008 13 6 0.000033881 0.000197939 0.000083663 14 6 0.000030714 0.000226341 0.000080180 15 6 0.000023133 0.000101310 -0.000019133 16 6 0.000014763 -0.000049846 -0.000122049 17 6 0.000014750 -0.000076136 -0.000119371 18 6 -0.000073582 0.000057816 -0.000004220 19 8 -0.000121762 -0.000128239 0.000038885 20 6 0.000063211 -0.000067180 0.000043578 21 7 0.000035481 -0.000056874 0.000040874 22 6 -0.000095577 -0.000124865 0.000099746 23 1 0.000003366 0.000007817 0.000006039 24 1 -0.000003099 -0.000000690 -0.000000057 25 1 -0.000004854 -0.000001651 -0.000000477 26 1 -0.000001895 -0.000002630 -0.000001699 27 1 0.000003172 -0.000002542 -0.000002689 28 1 0.000005430 -0.000001472 -0.000002741 29 1 0.000001459 0.000028930 0.000011846 30 1 0.000003010 0.000029440 0.000013313 31 1 0.000001775 0.000010100 -0.000001568 32 1 0.000000522 -0.000012558 -0.000017079 33 1 0.000000692 -0.000016786 -0.000017504 34 1 -0.000008418 0.000004429 -0.000000549 35 1 -0.000008908 0.000006269 -0.000001021 36 1 -0.000002724 0.000007846 -0.000000381 37 1 -0.000003842 -0.000011283 0.000010861 38 1 -0.000010494 -0.000010462 0.000009066 39 1 -0.000010444 -0.000009466 0.000010044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226341 RMS 0.000050066 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000079 Magnitude of corrector gradient = 0.0005418534 Magnitude of analytic gradient = 0.0005415516 Magnitude of difference = 0.0000078796 Angle between gradients (degrees)= 0.8328 Pt127 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 86 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17243 NET REACTION COORDINATE UP TO THIS POINT = 14.82177 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.906715 -1.407251 -0.640982 2 16 0 1.255619 -0.022950 -1.585295 3 7 0 -0.422419 -0.029489 -1.338824 4 6 0 -0.940293 -0.722897 -0.394223 5 6 0 -2.371214 -0.703531 -0.124245 6 13 0 1.147244 2.459739 0.451103 7 8 0 1.769505 1.215365 -0.848319 8 6 0 1.819693 -2.660663 -1.240161 9 6 0 2.308166 -3.766005 -0.559332 10 6 0 2.882815 -3.606526 0.697890 11 6 0 2.972462 -2.346768 1.276858 12 6 0 2.484076 -1.231323 0.607753 13 6 0 -2.845131 -1.398484 0.990354 14 6 0 -4.200667 -1.394349 1.284431 15 6 0 -5.080673 -0.694850 0.467977 16 6 0 -4.611020 0.005437 -0.641811 17 6 0 -3.260459 0.003673 -0.939990 18 6 0 2.768851 3.344014 1.057812 19 8 0 -0.128109 3.372178 -0.250216 20 6 0 -0.052964 0.457972 2.443893 21 7 0 0.412555 1.233402 1.700493 22 6 0 -1.478981 3.098353 -0.453180 23 1 0 -0.338819 -1.364029 0.255489 24 1 0 1.374889 -2.773301 -2.223740 25 1 0 2.246242 -4.748175 -1.012048 26 1 0 3.267845 -4.470990 1.225996 27 1 0 3.421173 -2.225865 2.255130 28 1 0 2.544375 -0.247445 1.052144 29 1 0 -2.144413 -1.913278 1.638492 30 1 0 -4.568508 -1.925491 2.153911 31 1 0 -6.140168 -0.688702 0.698071 32 1 0 -5.302536 0.554774 -1.269484 33 1 0 -2.874549 0.543832 -1.795685 34 1 0 2.559655 4.055189 1.863532 35 1 0 3.249321 3.903980 0.249124 36 1 0 3.506299 2.629421 1.439834 37 1 0 -1.882123 2.389114 0.286005 38 1 0 -1.651498 2.667702 -1.450064 39 1 0 -2.064592 4.022775 -0.382063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797760 0.000000 3 N 2.794651 1.696055 0.000000 4 C 2.938484 2.594341 1.281124 0.000000 5 C 4.366110 3.968850 2.393185 1.456296 0.000000 6 Al 4.089383 3.212850 3.444406 3.898918 4.766219 7 O 2.634374 1.529914 2.568032 3.362450 4.620822 8 C 1.391987 2.719343 3.458305 3.476790 4.758081 9 C 2.394066 4.021308 4.693108 4.454240 5.609336 10 C 2.753573 4.550024 5.279012 4.911638 6.058721 11 C 2.386760 4.066890 4.872042 4.554023 5.763522 12 C 1.386952 2.789038 3.698821 3.603992 4.938444 13 C 5.024079 5.034105 3.628877 2.449873 1.396384 14 C 6.403710 6.315625 4.797861 3.728105 2.410082 15 C 7.110618 6.694473 5.040492 4.229293 2.773440 16 C 6.669075 5.942090 4.246343 3.750468 2.405669 17 C 5.364681 4.562027 2.866120 2.491774 1.398691 18 C 5.118954 4.540080 5.225761 5.692620 6.648319 19 O 5.209237 3.901799 3.583716 4.177323 4.653901 20 C 4.103151 4.263570 3.831848 3.199485 3.649479 21 N 3.832502 3.617400 3.395515 3.169407 3.851071 22 C 5.639032 4.301425 3.418199 3.859484 3.919005 23 H 2.418254 2.780146 2.080822 1.093137 2.170503 24 H 2.157326 2.825999 3.397337 3.593238 4.767086 25 H 3.378571 4.861861 5.430887 5.170936 6.202277 26 H 3.837288 5.633601 6.318487 5.863594 6.914903 27 H 3.369151 4.928622 5.702085 5.319809 6.444429 28 H 2.149054 2.944040 3.816555 3.802755 5.074930 29 H 4.675864 5.052362 3.921522 2.645533 2.149923 30 H 7.071670 7.177868 5.743177 4.593819 3.392829 31 H 8.189121 7.768825 6.105420 5.313471 3.857647 32 H 7.497857 6.591123 4.915457 4.629006 3.389330 33 H 5.291554 4.174182 2.559367 2.703709 2.145454 34 H 6.044598 5.497830 5.986020 6.338549 7.135134 35 H 5.550140 4.770820 5.610297 6.274931 7.277292 36 H 4.814892 4.609993 5.497778 5.862933 6.935421 37 H 5.443067 4.377812 3.258902 3.321801 3.157842 38 H 5.469984 3.963486 2.966116 3.621708 3.693372 39 H 6.732273 5.370239 4.475820 4.877048 4.743254 6 7 8 9 10 6 Al 0.000000 7 O 1.903726 0.000000 8 C 5.434250 3.896107 0.000000 9 C 6.413159 5.018737 1.387053 0.000000 10 C 6.314482 5.184675 2.404356 1.391496 0.000000 11 C 5.207283 4.318827 2.786178 2.413942 1.389328 12 C 3.928817 2.935479 2.428827 2.796005 2.410125 13 C 5.578147 5.613180 5.322487 5.879043 6.145759 14 C 6.644440 6.855814 6.649951 7.168621 7.444023 15 C 6.981308 7.232323 7.375446 8.067360 8.482208 16 C 6.354185 6.497513 6.987144 7.880719 8.426070 17 C 5.234047 5.174664 5.744278 6.735352 7.311361 18 C 1.944131 3.027073 6.499055 7.306145 6.960785 19 O 1.717824 2.934367 6.416315 7.548818 7.659431 20 C 3.069004 3.838450 5.177352 5.695285 5.309187 21 N 1.898591 2.887574 5.078506 5.804673 5.525604 22 C 2.850020 3.775506 6.683327 7.840483 8.081190 23 H 4.107048 3.509515 2.928720 3.666054 3.950119 24 H 5.881439 4.237566 1.085342 2.150982 3.391759 25 H 7.436574 5.984805 2.142822 1.083256 2.152319 26 H 7.289198 6.235578 3.384724 2.146015 1.083717 27 H 5.511819 4.919498 3.869217 3.395881 2.149663 28 H 3.105169 2.520316 3.406382 3.877230 3.394622 29 H 5.600730 5.593871 4.955740 5.299858 5.387471 30 H 7.402677 7.684320 7.271129 7.618256 7.776123 31 H 7.942295 8.281287 8.426432 9.078833 9.483033 32 H 6.941828 7.115303 7.814477 8.780447 9.390791 33 H 4.989346 4.787035 5.710806 6.853015 7.522675 34 H 2.556427 4.005380 7.435261 8.191739 7.756612 35 H 2.558390 3.259277 6.881594 7.769688 7.532823 36 H 2.563498 3.201819 6.165387 6.806884 6.310804 37 H 3.034684 3.999846 6.444599 7.493905 7.669549 38 H 3.389784 3.764923 6.362758 7.606900 8.033656 39 H 3.667852 4.774856 7.777682 8.934066 9.156930 11 12 13 14 15 11 C 0.000000 12 C 1.389402 0.000000 13 C 5.901332 5.345538 0.000000 14 C 7.236086 6.720882 1.387075 0.000000 15 C 8.260515 7.585036 2.401172 1.389355 0.000000 16 C 8.168437 7.309677 2.784479 2.416237 1.393774 17 C 7.020562 6.076217 2.421729 2.790431 2.404887 18 C 5.698634 4.606231 7.349328 8.430754 8.847336 19 O 6.682203 5.362075 5.628538 6.454506 6.448598 20 C 4.287393 3.558329 3.654503 4.688163 5.523684 21 N 4.421562 3.400023 4.247780 5.325410 5.950866 22 C 7.242770 5.964688 4.916472 5.532742 5.311224 23 H 3.601882 2.847883 2.612051 3.996687 4.793551 24 H 3.871480 3.409596 5.479880 6.730200 7.296546 25 H 3.396063 3.879248 6.414992 7.621326 8.503152 26 H 2.145264 3.389979 6.845750 8.077612 9.194106 27 H 1.083039 2.140354 6.445989 7.728268 8.821525 28 H 2.154277 1.081266 5.511395 6.845797 7.660468 29 H 5.147923 4.790658 1.084482 2.150076 3.387668 30 H 7.603482 7.253373 2.145142 1.083243 2.149224 31 H 9.280313 8.641770 3.383266 2.145558 1.084210 32 H 9.131178 8.206430 3.867936 3.396422 2.151640 33 H 7.209967 6.135353 3.396391 3.873274 3.394920 34 H 6.442022 5.434143 7.727658 8.702573 9.104123 35 H 6.340720 5.204379 8.112206 9.200352 9.517664 36 H 5.007394 4.079540 7.534369 8.695527 9.259124 37 H 6.854003 5.681090 3.971069 4.548306 4.446872 38 H 7.345884 6.044831 4.890221 5.520505 5.171545 39 H 8.288245 7.019663 5.646487 6.056835 5.663506 16 17 18 19 20 16 C 0.000000 17 C 1.383087 0.000000 18 C 8.276310 7.176467 0.000000 19 O 5.620035 4.651262 3.178696 0.000000 20 C 5.522882 4.684557 4.267681 3.969442 0.000000 21 N 5.677200 4.687795 3.227980 2.944817 1.170745 22 C 4.405835 3.603845 4.515254 1.393209 4.171111 23 H 4.575182 3.440314 5.697982 4.767787 2.861906 24 H 6.786383 5.553922 7.080484 6.627271 5.853775 25 H 8.352003 7.273858 8.369048 8.494590 6.658366 26 H 9.252223 8.205660 7.832724 8.673350 6.066771 27 H 8.825367 7.734587 5.734339 7.086060 4.394115 28 H 7.357521 6.142293 3.598472 4.684014 3.029975 29 H 3.868514 3.401298 7.219174 5.963954 3.262768 30 H 3.397993 3.873615 9.099778 7.318626 5.114208 31 H 2.148349 3.384575 9.785848 7.316752 6.435589 32 H 1.083485 2.140644 8.851184 5.979245 6.430905 33 H 2.153283 1.083011 6.916026 4.234495 5.093401 34 H 8.607893 7.625500 1.094860 3.486905 4.483589 35 H 8.819148 7.681382 1.094710 3.455313 5.253292 36 H 8.781197 7.638530 1.095634 4.076380 4.288553 37 H 3.740272 3.015494 4.810309 2.080989 3.425144 38 H 4.061982 3.153725 5.127019 2.063162 4.754062 39 H 4.763483 4.230197 5.088824 2.047102 4.973982 21 22 23 24 25 21 N 0.000000 22 C 3.419687 0.000000 23 H 3.065819 4.659939 0.000000 24 H 5.690287 6.764302 3.327074 0.000000 25 H 6.819058 8.703886 4.443156 2.475395 0.000000 26 H 6.396712 9.091037 4.858304 4.285570 2.475752 27 H 4.618001 7.726173 4.344981 4.954517 4.291499 28 H 2.675430 5.444976 3.192839 4.298728 4.960478 29 H 4.055062 5.471228 2.339774 5.295466 5.860022 30 H 5.915673 6.448342 4.670066 7.430113 8.026934 31 H 6.901993 6.115049 5.857269 8.328182 9.472893 32 H 6.476386 4.664303 5.535869 7.521616 9.228846 33 H 4.848074 3.205543 3.778515 5.407803 7.405534 34 H 3.549521 4.753238 6.352548 8.045977 9.266413 35 H 4.157608 4.847588 6.373908 7.363059 8.800938 36 H 3.404125 5.353169 5.668796 6.866884 7.875811 37 H 2.932915 1.100881 4.058176 6.599809 8.346809 38 H 4.030327 1.099545 4.570217 6.273923 8.389246 39 H 4.272458 1.096610 5.692312 7.836355 9.793352 26 27 28 29 30 26 H 0.000000 27 H 2.474512 0.000000 28 H 4.288585 2.475903 0.000000 29 H 6.000382 5.608360 5.010343 0.000000 30 H 8.291503 7.995966 7.390726 2.478315 0.000000 31 H 10.153577 9.808493 8.702951 4.283694 2.473709 32 H 10.243884 9.811114 8.222380 4.951904 4.290705 33 H 8.485753 7.982258 6.172600 4.285331 4.956447 34 H 8.579261 6.351945 4.378498 7.602730 9.309327 35 H 8.431770 6.452022 4.286738 8.053770 9.936267 36 H 7.107631 4.923998 3.058098 7.253008 9.298368 37 H 8.629413 7.300714 5.208867 4.517587 5.414938 38 H 9.073155 7.962879 5.688978 5.546847 6.526485 39 H 10.157007 8.723182 6.444712 6.271024 6.934164 31 32 33 34 35 31 H 0.000000 32 H 2.473688 0.000000 33 H 4.289782 2.484377 0.000000 34 H 9.977461 9.158752 7.433039 0.000000 35 H 10.462160 9.309008 7.278298 1.762048 0.000000 36 H 10.228122 9.446700 7.452079 1.763085 1.763045 37 H 5.270075 4.181337 2.953541 4.999379 5.350505 38 H 6.002340 4.222221 2.475102 5.535237 5.332322 39 H 6.322581 4.826886 3.841536 5.140759 5.352587 36 37 38 39 36 H 0.000000 37 H 5.515810 0.000000 38 H 5.912346 1.773340 0.000000 39 H 6.024580 1.774390 1.774118 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2904804 0.2148852 0.1529572 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2055.4220188752 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2055.3899315166 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46866309 A.U. after 10 cycles Convg = 0.3662D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13678842D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012072 -0.000011494 -0.000013340 2 16 0.000083203 0.000004269 -0.000025434 3 7 0.000027634 -0.000028119 -0.000050214 4 6 0.000028877 0.000050099 -0.000002681 5 6 0.000001141 0.000051565 -0.000008524 6 13 -0.000079176 -0.000056850 0.000043805 7 8 0.000011683 -0.000013139 0.000033634 8 6 -0.000022603 -0.000011705 -0.000007654 9 6 -0.000033196 -0.000019875 -0.000010441 10 6 -0.000010807 -0.000025072 -0.000019770 11 6 0.000025052 -0.000027219 -0.000027261 12 6 0.000037215 -0.000016415 -0.000026397 13 6 0.000051037 0.000212478 0.000063698 14 6 0.000005036 0.000240472 0.000071270 15 6 0.000048331 0.000098914 -0.000031917 16 6 -0.000006868 -0.000069000 -0.000097484 17 6 0.000039262 -0.000090275 -0.000112815 18 6 -0.000069323 0.000051397 -0.000002883 19 8 -0.000116812 -0.000126214 0.000042622 20 6 0.000059154 -0.000061304 0.000034029 21 7 0.000032830 -0.000054833 0.000053002 22 6 -0.000090299 -0.000119180 0.000099160 23 1 0.000000996 0.000003451 -0.000013460 24 1 -0.000003182 -0.000000694 0.000000583 25 1 -0.000005167 -0.000001050 0.000000049 26 1 -0.000001836 -0.000002686 -0.000001741 27 1 0.000003352 -0.000002743 -0.000003367 28 1 0.000006259 -0.000001494 -0.000003740 29 1 -0.000004311 0.000050205 -0.000004039 30 1 0.000008279 0.000045704 -0.000013917 31 1 0.000001072 0.000010456 -0.000002547 32 1 0.000012084 -0.000029589 0.000002149 33 1 -0.000005726 -0.000036969 0.000009802 34 1 -0.000007970 0.000003320 -0.000000886 35 1 -0.000009865 0.000004662 0.000000414 36 1 -0.000005462 0.000010239 -0.000001528 37 1 -0.000002392 -0.000004213 0.000009165 38 1 -0.000012557 -0.000014796 0.000008902 39 1 -0.000007019 -0.000012304 0.000009753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240472 RMS 0.000050552 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.906690 -1.407252 -0.640980 2 16 0 1.255607 -0.022951 -1.585291 3 7 0 -0.422406 -0.029393 -1.338751 4 6 0 -0.940315 -0.722977 -0.394327 5 6 0 -2.371215 -0.703502 -0.124241 6 13 0 1.147265 2.459733 0.451122 7 8 0 1.769502 1.215351 -0.848311 8 6 0 1.819642 -2.660670 -1.240143 9 6 0 2.308126 -3.766011 -0.559318 10 6 0 2.882819 -3.606523 0.697882 11 6 0 2.972493 -2.346760 1.276834 12 6 0 2.484090 -1.231318 0.607736 13 6 0 -2.845102 -1.398361 0.990368 14 6 0 -4.200646 -1.394296 1.284412 15 6 0 -5.080678 -0.694931 0.467940 16 6 0 -4.611039 0.005337 -0.641795 17 6 0 -3.260473 0.003615 -0.939965 18 6 0 2.768886 3.343965 1.057822 19 8 0 -0.128056 3.372194 -0.250209 20 6 0 -0.053095 0.457959 2.443790 21 7 0 0.412557 1.233467 1.700563 22 6 0 -1.478932 3.098402 -0.453171 23 1 0 -0.338875 -1.364454 0.255041 24 1 0 1.374811 -2.773315 -2.223709 25 1 0 2.246176 -4.748184 -1.012022 26 1 0 3.267861 -4.470984 1.225983 27 1 0 3.421244 -2.225853 2.255086 28 1 0 2.544430 -0.247432 1.052104 29 1 0 -2.144314 -1.912922 1.638564 30 1 0 -4.568478 -1.925400 2.153865 31 1 0 -6.140182 -0.688851 0.697996 32 1 0 -5.302574 0.554584 -1.269464 33 1 0 -2.874582 0.543696 -1.795664 34 1 0 2.559698 4.055131 1.863552 35 1 0 3.249355 3.903937 0.249142 36 1 0 3.506325 2.629367 1.439834 37 1 0 -1.882201 2.389537 0.286291 38 1 0 -1.651439 2.667310 -1.449870 39 1 0 -2.064446 4.022906 -0.382499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797755 0.000000 3 N 2.794650 1.696040 0.000000 4 C 2.938453 2.594322 1.281103 0.000000 5 C 4.366092 3.968835 2.393181 1.456297 0.000000 6 Al 4.089374 3.212854 3.444309 3.899028 4.766215 7 O 2.634361 1.529909 2.567953 3.362488 4.620803 8 C 1.391987 2.719342 3.458340 3.476697 4.758049 9 C 2.394068 4.021308 4.693148 4.454172 5.609322 10 C 2.753574 4.550020 5.279038 4.911630 6.058737 11 C 2.386759 4.066884 4.872044 4.554066 5.763552 12 C 1.386952 2.789030 3.698804 3.604038 4.938458 13 C 5.024032 5.034042 3.628818 2.449844 1.396335 14 C 6.403659 6.315574 4.797816 3.728081 2.410045 15 C 7.110585 6.694462 5.040493 4.229290 2.773435 16 C 6.669048 5.942097 4.246363 3.750452 2.405644 17 C 5.364654 4.562031 2.866137 2.491744 1.398641 18 C 5.118924 4.540065 5.225654 5.692709 6.648301 19 O 5.209223 3.901792 3.583624 4.177435 4.653915 20 C 4.103118 4.263505 3.831647 3.199481 3.649309 21 N 3.832577 3.617479 3.395498 3.169621 3.851123 22 C 5.639027 4.301423 3.418128 3.859599 3.919035 23 H 2.418108 2.780077 2.080754 1.093116 2.170511 24 H 2.157326 2.826002 3.397388 3.593096 4.767033 25 H 3.378571 4.861861 5.430936 5.170838 6.202251 26 H 3.837289 5.633598 6.318517 5.863592 6.914927 27 H 3.369150 4.928616 5.702082 5.319889 6.444481 28 H 2.149053 2.944030 3.816523 3.802861 5.074973 29 H 4.675751 5.052197 3.921358 2.645417 2.149806 30 H 7.071593 7.177783 5.743093 4.593764 3.392752 31 H 8.189084 7.768816 6.105422 5.313468 3.857641 32 H 7.497818 6.591133 4.915472 4.628966 3.389274 33 H 5.291508 4.174183 2.559368 2.703626 2.145352 34 H 6.044562 5.497811 5.985902 6.338645 7.135111 35 H 5.550117 4.770810 5.610198 6.275008 7.277274 36 H 4.814864 4.609978 5.497678 5.863016 6.935403 37 H 5.443449 4.378214 3.259293 3.322369 3.158253 38 H 5.469611 3.963175 2.965650 3.621314 3.692931 39 H 6.732263 5.370142 4.475695 4.877214 4.743389 6 7 8 9 10 6 Al 0.000000 7 O 1.903730 0.000000 8 C 5.434242 3.896099 0.000000 9 C 6.413148 5.018725 1.387054 0.000000 10 C 6.314467 5.184656 2.404355 1.391495 0.000000 11 C 5.207267 4.318804 2.786176 2.413941 1.389327 12 C 3.928801 2.935455 2.428826 2.796006 2.410127 13 C 5.578053 5.613092 5.322446 5.879035 6.145779 14 C 6.644401 6.855759 6.649883 7.168577 7.444020 15 C 6.981365 7.232334 7.375370 8.067293 8.482188 16 C 6.354258 6.497545 6.987078 7.880654 8.426041 17 C 5.234099 5.174684 5.744222 6.735300 7.311338 18 C 1.944121 3.027063 6.499027 7.306107 6.960734 19 O 1.717817 2.934353 6.416303 7.548808 7.659421 20 C 3.068989 3.838416 5.177292 5.695257 5.309218 21 N 1.898586 2.887626 5.078576 5.804741 5.525673 22 C 2.850011 3.775492 6.683324 7.840487 8.081201 23 H 4.107489 3.509706 2.928300 3.665689 3.949974 24 H 5.881435 4.237565 1.085341 2.150981 3.391757 25 H 7.436562 5.984795 2.142822 1.083255 2.152318 26 H 7.289182 6.235558 3.384723 2.146014 1.083717 27 H 5.511803 4.919472 3.869214 3.395878 2.149660 28 H 3.105155 2.520283 3.406380 3.877230 3.394624 29 H 5.600413 5.593621 4.955706 5.299892 5.387507 30 H 7.402597 7.684229 7.271037 7.618196 7.776110 31 H 7.942381 8.281313 8.426342 9.078748 9.483003 32 H 6.941933 7.115353 7.814389 8.780354 9.390735 33 H 4.989439 4.787078 5.710718 6.852926 7.522616 34 H 2.556408 4.005366 7.435225 8.191693 7.756554 35 H 2.558379 3.259273 6.881578 7.769660 7.532777 36 H 2.563491 3.201811 6.165360 6.806845 6.310751 37 H 3.034760 4.000122 6.445016 7.494310 7.669913 38 H 3.389632 3.764691 6.362370 7.606501 8.033263 39 H 3.667905 4.774778 7.777653 8.934086 9.157011 11 12 13 14 15 11 C 0.000000 12 C 1.389403 0.000000 13 C 5.901350 5.345521 0.000000 14 C 7.236102 6.720874 1.387076 0.000000 15 C 8.260533 7.585049 2.401155 1.389314 0.000000 16 C 8.168443 7.309685 2.784396 2.416126 1.393717 17 C 7.020564 6.076219 2.421623 2.790328 2.404851 18 C 5.698577 4.606181 7.349223 8.430709 8.847390 19 O 6.682193 5.362061 5.628460 6.454493 6.448698 20 C 4.287473 3.558378 3.654266 4.687983 5.523561 21 N 4.421633 3.400100 4.247733 5.325407 5.950942 22 C 7.242783 5.964691 4.916412 5.532744 5.311345 23 H 3.601964 2.848026 2.612092 3.996720 4.793567 24 H 3.871477 3.409595 5.479822 6.730106 7.296437 25 H 3.396061 3.879248 6.414981 7.621265 8.503055 26 H 2.145264 3.389980 6.845790 8.077625 9.194091 27 H 1.083039 2.140355 6.446033 7.728318 8.821581 28 H 2.154279 1.081265 5.511397 6.845824 7.660533 29 H 5.147891 4.790544 1.084451 2.150093 3.387639 30 H 7.603485 7.253343 2.145116 1.083199 2.149126 31 H 9.280332 8.641786 3.383258 2.145538 1.084210 32 H 9.131165 8.206428 3.867817 3.396272 2.151534 33 H 7.209942 6.135337 3.396237 3.873128 3.394843 34 H 6.441960 5.434089 7.727541 8.702523 9.104184 35 H 6.340664 5.204331 8.112101 9.200303 9.517716 36 H 5.007333 4.079490 7.534270 8.695483 9.259165 37 H 6.854323 5.681410 3.971282 4.548497 4.447156 38 H 7.345513 6.044472 4.889711 5.520090 5.171299 39 H 8.288353 7.019731 5.646621 6.057064 5.663823 16 17 18 19 20 16 C 0.000000 17 C 1.383090 0.000000 18 C 8.276378 7.176508 0.000000 19 O 5.620160 4.651357 3.178682 0.000000 20 C 5.522731 4.684389 4.267730 3.969385 0.000000 21 N 5.677276 4.687864 3.227942 2.944814 1.170740 22 C 4.405987 3.603965 4.515237 1.393206 4.171012 23 H 4.575153 3.440259 5.698408 4.768182 2.862426 24 H 6.786292 5.553845 7.080467 6.627262 5.853682 25 H 8.351911 7.273786 8.369012 8.494579 6.658319 26 H 9.252194 8.205639 7.832668 8.673341 6.066818 27 H 8.825400 7.734611 5.734273 7.086054 4.394256 28 H 7.357575 6.142333 3.598410 4.684004 3.030099 29 H 3.868396 3.401138 7.218841 5.963657 3.262309 30 H 3.397833 3.873468 9.099694 7.318567 5.114014 31 H 2.148305 3.384546 9.785938 7.316887 6.435495 32 H 1.083449 2.140634 8.851293 5.979418 6.430756 33 H 2.153259 1.082968 6.916113 4.234647 5.093241 34 H 8.607965 7.625541 1.094859 3.486891 4.483638 35 H 8.819221 7.681429 1.094706 3.455288 5.253325 36 H 8.781247 7.638558 1.095627 4.076366 4.288638 37 H 3.740630 3.015951 4.810282 2.080978 3.425117 38 H 4.061812 3.153453 5.126954 2.063188 4.753580 39 H 4.763742 4.230361 5.088870 2.047079 4.974163 21 22 23 24 25 21 N 0.000000 22 C 3.419691 0.000000 23 H 3.066492 4.660298 0.000000 24 H 5.690355 6.764297 3.326531 0.000000 25 H 6.819121 8.703887 4.442698 2.475393 0.000000 26 H 6.396776 9.091051 4.858169 4.285568 2.475751 27 H 4.618071 7.726194 4.345191 4.954513 4.291495 28 H 2.675526 5.444989 3.193195 4.298726 4.960477 29 H 4.054774 5.470965 2.339778 5.295439 5.860096 30 H 5.915626 6.448296 4.670089 7.429993 8.026859 31 H 6.902089 6.115204 5.857286 8.328053 9.472768 32 H 6.476470 4.664502 5.535804 7.521500 9.228719 33 H 4.848161 3.205721 3.778391 5.407691 7.405420 34 H 3.549446 4.753217 6.353026 8.045951 9.266367 35 H 4.157578 4.847560 6.374275 7.363056 8.800914 36 H 3.404103 5.353153 5.669207 6.866867 7.875775 37 H 2.933016 1.100872 4.058976 6.600248 8.347226 38 H 4.030039 1.099548 4.569975 6.273549 8.388842 39 H 4.272665 1.096599 5.692777 7.836273 9.793354 26 27 28 29 30 26 H 0.000000 27 H 2.474509 0.000000 28 H 4.288587 2.475907 0.000000 29 H 6.000462 5.608338 5.010200 0.000000 30 H 8.291512 7.996010 7.390731 2.478359 0.000000 31 H 10.153549 9.808555 8.703029 4.283687 2.473632 32 H 10.243825 9.811130 8.222431 4.951749 4.290501 33 H 8.485692 7.982255 6.172629 4.285112 4.956258 34 H 8.579197 6.351875 4.378439 7.602368 9.309239 35 H 8.431718 6.451951 4.286670 8.053447 9.936179 36 H 7.107573 4.923925 3.058031 7.252696 9.298289 37 H 8.629769 7.300994 5.209140 4.517577 5.415034 38 H 9.072758 7.962528 5.688665 5.546159 6.526025 39 H 10.157111 8.723339 6.444813 6.270976 6.934383 31 32 33 34 35 31 H 0.000000 32 H 2.473584 0.000000 33 H 4.289715 2.484381 0.000000 34 H 9.977564 9.158872 7.433131 0.000000 35 H 10.462245 9.309126 7.278397 1.762046 0.000000 36 H 10.228195 9.446783 7.452143 1.763077 1.763039 37 H 5.270330 4.181672 2.954063 4.999242 5.350482 38 H 6.002163 4.222196 2.474952 5.535204 5.332324 39 H 6.322954 4.827156 3.841648 5.140865 5.352533 36 37 38 39 36 H 0.000000 37 H 5.515831 0.000000 38 H 5.912221 1.773320 0.000000 39 H 6.024644 1.774370 1.774119 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2904816 0.2148865 0.1529574 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2055.4299047381 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2055.3978175540 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46866314 A.U. after 7 cycles Convg = 0.4205D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13676095D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013558 -0.000011871 -0.000014677 2 16 0.000085868 0.000004144 -0.000026583 3 7 0.000029546 -0.000014333 -0.000062573 4 6 0.000019771 0.000042553 -0.000004647 5 6 0.000021331 0.000050478 -0.000017205 6 13 -0.000078674 -0.000057355 0.000045110 7 8 0.000013962 -0.000012453 0.000033624 8 6 -0.000021987 -0.000012783 -0.000007918 9 6 -0.000033720 -0.000019390 -0.000010623 10 6 -0.000011259 -0.000025666 -0.000019885 11 6 0.000024734 -0.000025505 -0.000027310 12 6 0.000038001 -0.000017653 -0.000025944 13 6 0.000036271 0.000203479 0.000085103 14 6 0.000030622 0.000230464 0.000080725 15 6 0.000023961 0.000096914 -0.000019410 16 6 0.000012168 -0.000056524 -0.000123754 17 6 0.000015259 -0.000080750 -0.000121757 18 6 -0.000070362 0.000054339 -0.000002858 19 8 -0.000116686 -0.000125771 0.000039850 20 6 0.000056526 -0.000067165 0.000040610 21 7 0.000034542 -0.000053877 0.000042514 22 6 -0.000091222 -0.000121018 0.000097861 23 1 0.000006717 0.000003602 0.000008064 24 1 -0.000003343 -0.000000690 0.000000115 25 1 -0.000005034 -0.000001525 -0.000000298 26 1 -0.000001772 -0.000002603 -0.000001729 27 1 0.000003354 -0.000002488 -0.000002895 28 1 0.000005413 -0.000001402 -0.000002997 29 1 0.000001028 0.000030686 0.000011450 30 1 0.000002976 0.000030212 0.000013241 31 1 0.000001431 0.000009333 -0.000001459 32 1 0.000001144 -0.000014579 -0.000016318 33 1 -0.000000309 -0.000019908 -0.000015964 34 1 -0.000007949 0.000004028 -0.000000436 35 1 -0.000008501 0.000005872 -0.000000859 36 1 -0.000002598 0.000007374 -0.000000317 37 1 -0.000004071 -0.000010772 0.000012136 38 1 -0.000009415 -0.000010369 0.000009245 39 1 -0.000011280 -0.000007025 0.000008765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230464 RMS 0.000050012 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000091 Magnitude of corrector gradient = 0.0005409468 Magnitude of analytic gradient = 0.0005409665 Magnitude of difference = 0.0000160125 Angle between gradients (degrees)= 1.6960 Pt128 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.906673 -1.407252 -0.640980 2 16 0 1.255597 -0.022946 -1.585287 3 7 0 -0.422412 -0.029352 -1.338729 4 6 0 -0.940326 -0.722998 -0.394352 5 6 0 -2.371221 -0.703503 -0.124244 6 13 0 1.147288 2.459732 0.451138 7 8 0 1.769506 1.215349 -0.848305 8 6 0 1.819610 -2.660672 -1.240135 9 6 0 2.308103 -3.766011 -0.559313 10 6 0 2.882821 -3.606518 0.697874 11 6 0 2.972508 -2.346753 1.276819 12 6 0 2.484092 -1.231313 0.607726 13 6 0 -2.845085 -1.398306 0.990408 14 6 0 -4.200631 -1.394271 1.284446 15 6 0 -5.080687 -0.694986 0.467934 16 6 0 -4.611064 0.005251 -0.641828 17 6 0 -3.260497 0.003555 -0.939996 18 6 0 2.768934 3.343917 1.057840 19 8 0 -0.128008 3.372223 -0.250195 20 6 0 -0.053187 0.457959 2.443734 21 7 0 0.412543 1.233491 1.700580 22 6 0 -1.478885 3.098469 -0.453192 23 1 0 -0.338883 -1.364540 0.254966 24 1 0 1.374765 -2.773320 -2.223694 25 1 0 2.246143 -4.748186 -1.012010 26 1 0 3.267874 -4.470976 1.225972 27 1 0 3.421278 -2.225841 2.255062 28 1 0 2.544439 -0.247425 1.052088 29 1 0 -2.144280 -1.912786 1.638640 30 1 0 -4.568448 -1.925339 2.153929 31 1 0 -6.140193 -0.688948 0.697979 32 1 0 -5.302616 0.554438 -1.269531 33 1 0 -2.874628 0.543576 -1.795742 34 1 0 2.559775 4.055080 1.863578 35 1 0 3.249420 3.903879 0.249163 36 1 0 3.506352 2.629292 1.439841 37 1 0 -1.882224 2.389708 0.286334 38 1 0 -1.651353 2.667268 -1.449849 39 1 0 -2.064361 4.023014 -0.382670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797754 0.000000 3 N 2.794654 1.696038 0.000000 4 C 2.938440 2.594317 1.281104 0.000000 5 C 4.366080 3.968830 2.393180 1.456296 0.000000 6 Al 4.089371 3.212857 3.444288 3.899072 4.766238 7 O 2.634356 1.529908 2.567936 3.362507 4.620809 8 C 1.391987 2.719346 3.458356 3.476662 4.758024 9 C 2.394068 4.021310 4.693167 4.454147 5.609306 10 C 2.753573 4.550019 5.279055 4.911628 6.058740 11 C 2.386759 4.066881 4.872054 4.554082 5.763566 12 C 1.386952 2.789025 3.698805 3.604051 4.938464 13 C 5.024013 5.034026 3.628809 2.449838 1.396333 14 C 6.403639 6.315562 4.797811 3.728077 2.410043 15 C 7.110570 6.694463 5.040498 4.229291 2.773437 16 C 6.669037 5.942106 4.246372 3.750455 2.405644 17 C 5.364646 4.562040 2.866147 2.491746 1.398640 18 C 5.118895 4.540052 5.225626 5.692739 6.648317 19 O 5.209224 3.901795 3.583615 4.177497 4.653967 20 C 4.103111 4.263473 3.831556 3.199439 3.649217 21 N 3.832603 3.617499 3.395485 3.169676 3.851139 22 C 5.639041 4.301425 3.418124 3.859678 3.919114 23 H 2.418070 2.780067 2.080761 1.093126 2.170522 24 H 2.157326 2.826009 3.397406 3.593043 4.766996 25 H 3.378571 4.861864 5.430959 5.170805 6.202228 26 H 3.837289 5.633597 6.318538 5.863594 6.914935 27 H 3.369150 4.928611 5.702091 5.319917 6.444505 28 H 2.149051 2.944020 3.816512 3.802887 5.074986 29 H 4.675730 5.052165 3.921336 2.645403 2.149798 30 H 7.071571 7.177766 5.743086 4.593759 3.392751 31 H 8.189067 7.768820 6.105430 5.313470 3.857643 32 H 7.497810 6.591148 4.915485 4.628969 3.389274 33 H 5.291506 4.174205 2.559389 2.703632 2.145351 34 H 6.044536 5.497803 5.985882 6.338689 7.135143 35 H 5.550084 4.770795 5.610174 6.275036 7.277293 36 H 4.814818 4.609953 5.497638 5.863025 6.935398 37 H 5.443579 4.378331 3.259407 3.322566 3.158425 38 H 5.469509 3.963074 2.965537 3.621262 3.692904 39 H 6.732282 5.370121 4.475681 4.877317 4.743512 6 7 8 9 10 6 Al 0.000000 7 O 1.903733 0.000000 8 C 5.434239 3.896097 0.000000 9 C 6.413141 5.018719 1.387054 0.000000 10 C 6.314455 5.184644 2.404354 1.391495 0.000000 11 C 5.207252 4.318788 2.786176 2.413941 1.389327 12 C 3.928788 2.935441 2.428826 2.796006 2.410127 13 C 5.578020 5.613065 5.322431 5.879031 6.145786 14 C 6.644394 6.855747 6.649856 7.168557 7.444017 15 C 6.981418 7.232357 7.375332 8.067257 8.482178 16 C 6.354343 6.497587 6.987037 7.880615 8.426030 17 C 5.234179 5.174725 5.744186 6.735269 7.311333 18 C 1.944121 3.027053 6.498999 7.306067 6.960681 19 O 1.717815 2.934349 6.416309 7.548813 7.659422 20 C 3.068986 3.838407 5.177269 5.695253 5.309250 21 N 1.898584 2.887645 5.078597 5.804764 5.525701 22 C 2.850015 3.775487 6.683341 7.840511 8.081230 23 H 4.107584 3.509748 2.928204 3.665604 3.949938 24 H 5.881438 4.237569 1.085341 2.150981 3.391756 25 H 7.436556 5.984791 2.142822 1.083255 2.152318 26 H 7.289168 6.235545 3.384723 2.146015 1.083717 27 H 5.511784 4.919453 3.869214 3.395878 2.149660 28 H 3.105137 2.520262 3.406379 3.877230 3.394624 29 H 5.600312 5.593553 4.955714 5.299920 5.387532 30 H 7.402565 7.684203 7.271016 7.618182 7.776108 31 H 7.942449 8.281345 8.426295 9.078700 9.482984 32 H 6.942054 7.115416 7.814340 8.780304 9.390720 33 H 4.989582 4.787159 5.710671 6.852882 7.522606 34 H 2.556411 4.005360 7.435200 8.191654 7.756501 35 H 2.558381 3.259260 6.881547 7.769615 7.532714 36 H 2.563487 3.201794 6.165313 6.806784 6.310675 37 H 3.034799 4.000207 6.445155 7.494454 7.670055 38 H 3.389575 3.764598 6.362273 7.606407 8.033171 39 H 3.667939 4.774760 7.777669 8.934123 9.157071 11 12 13 14 15 11 C 0.000000 12 C 1.389403 0.000000 13 C 5.901354 5.345509 0.000000 14 C 7.236104 6.720865 1.387075 0.000000 15 C 8.260543 7.585055 2.401156 1.389312 0.000000 16 C 8.168458 7.309700 2.784393 2.416123 1.393718 17 C 7.020582 6.076236 2.421619 2.790324 2.404852 18 C 5.698518 4.606133 7.349179 8.430695 8.847444 19 O 6.682190 5.362055 5.628459 6.454522 6.448792 20 C 4.287532 3.558419 3.654117 4.687856 5.523478 21 N 4.421667 3.400132 4.247687 5.325381 5.950967 22 C 7.242809 5.964708 4.916448 5.532811 5.311473 23 H 3.601977 2.848048 2.612100 3.996725 4.793575 24 H 3.871477 3.409595 5.479804 6.730072 7.296382 25 H 3.396061 3.879248 6.414981 7.621243 8.503005 26 H 2.145263 3.389980 6.845807 8.077629 9.194084 27 H 1.083039 2.140355 6.446043 7.728331 8.821606 28 H 2.154280 1.081265 5.511380 6.845817 7.660554 29 H 5.147889 4.790513 1.084447 2.150091 3.387636 30 H 7.603481 7.253325 2.145116 1.083200 2.149124 31 H 9.280339 8.641794 3.383258 2.145536 1.084210 32 H 9.131182 8.206450 3.867814 3.396268 2.151534 33 H 7.209967 6.135370 3.396234 3.873124 3.394843 34 H 6.441902 5.434044 7.727506 8.702523 9.104262 35 H 6.340595 5.204276 8.112065 9.200297 9.517777 36 H 5.007253 4.079424 7.534208 8.695447 9.259193 37 H 6.854455 5.681531 3.971381 4.548597 4.447300 38 H 7.345422 6.044374 4.889656 5.520080 5.171361 39 H 8.288419 7.019776 5.646732 6.057219 5.664033 16 17 18 19 20 16 C 0.000000 17 C 1.383090 0.000000 18 C 8.276469 7.176587 0.000000 19 O 5.620291 4.651477 3.178684 0.000000 20 C 5.522669 4.684330 4.267766 3.969357 0.000000 21 N 5.677330 4.687922 3.227939 2.944809 1.170740 22 C 4.406146 3.604109 4.515245 1.393205 4.170982 23 H 4.575161 3.440268 5.698482 4.768289 2.862486 24 H 6.786230 5.553789 7.080449 6.627272 5.853640 25 H 8.351855 7.273741 8.368973 8.494586 6.658305 26 H 9.252186 8.205637 7.832609 8.673342 6.066860 27 H 8.825432 7.734644 5.734204 7.086047 4.394347 28 H 7.357610 6.142367 3.598356 4.683991 3.030167 29 H 3.868388 3.401128 7.218721 5.963588 3.262097 30 H 3.397830 3.873466 9.099651 7.318571 5.113870 31 H 2.148309 3.384549 9.786013 7.317002 6.435425 32 H 1.083449 2.140635 8.851428 5.979593 6.430719 33 H 2.153259 1.082968 6.916258 4.234841 5.093232 34 H 8.608083 7.625643 1.094858 3.486905 4.483685 35 H 8.819318 7.681513 1.094706 3.455291 5.253353 36 H 8.781309 7.638610 1.095627 4.076364 4.288684 37 H 3.740814 3.016164 4.810303 2.080979 3.425114 38 H 4.061911 3.153516 5.126919 2.063180 4.753438 39 H 4.763956 4.230532 5.088909 2.047082 4.974234 21 22 23 24 25 21 N 0.000000 22 C 3.419705 0.000000 23 H 3.066627 4.660422 0.000000 24 H 5.690372 6.764311 3.326411 0.000000 25 H 6.819142 8.703913 4.442595 2.475393 0.000000 26 H 6.396805 9.091084 4.858137 4.285568 2.475751 27 H 4.618107 7.726222 4.345231 4.954513 4.291495 28 H 2.675562 5.444999 3.193258 4.298724 4.960477 29 H 4.054657 5.470940 2.339783 5.295453 5.860141 30 H 5.915573 6.448342 4.670093 7.429969 8.026847 31 H 6.902126 6.115350 5.857293 8.327988 9.472703 32 H 6.476552 4.664699 5.535812 7.521424 9.228646 33 H 4.848273 3.205934 3.778400 5.407613 7.405354 34 H 3.549442 4.753241 6.353119 8.045936 9.266329 35 H 4.157578 4.847562 6.374338 7.363038 8.800872 36 H 3.404100 5.353158 5.669255 6.866831 7.875714 37 H 2.933068 1.100874 4.059219 6.600385 8.347373 38 H 4.029962 1.099547 4.569951 6.273455 8.388751 39 H 4.272754 1.096604 5.692942 7.836270 9.793389 26 27 28 29 30 26 H 0.000000 27 H 2.474508 0.000000 28 H 4.288587 2.475908 0.000000 29 H 6.000503 5.608334 5.010145 0.000000 30 H 8.291520 7.996014 7.390711 2.478360 0.000000 31 H 10.153533 9.808581 8.703055 4.283684 2.473628 32 H 10.243809 9.811169 8.222480 4.951742 4.290498 33 H 8.485683 7.982299 6.172690 4.285103 4.956255 34 H 8.579137 6.351804 4.378390 7.602247 9.309203 35 H 8.431648 6.451870 4.286608 8.053337 9.936144 36 H 7.107490 4.923833 3.057962 7.252561 9.298224 37 H 8.629914 7.301117 5.209242 4.517617 5.415102 38 H 9.072670 7.962441 5.688568 5.546048 6.526001 39 H 10.157181 8.723420 6.444860 6.271029 6.934528 31 32 33 34 35 31 H 0.000000 32 H 2.473588 0.000000 33 H 4.289718 2.484380 0.000000 34 H 9.977668 9.159042 7.433304 0.000000 35 H 10.462329 9.309270 7.278546 1.762046 0.000000 36 H 10.228241 9.446885 7.452256 1.763075 1.763037 37 H 5.270472 4.181867 2.954338 4.999251 5.350501 38 H 6.002253 4.222356 2.475099 5.535198 5.332300 39 H 6.323195 4.827405 3.841848 5.140943 5.352539 36 37 38 39 36 H 0.000000 37 H 5.515862 0.000000 38 H 5.912163 1.773323 0.000000 39 H 6.024688 1.774381 1.774117 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2904804 0.2148865 0.1529571 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2055.4287494766 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2055.3966625599 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46866314 A.U. after 5 cycles Convg = 0.3955D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13675664D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013785 -0.000011939 -0.000014800 2 16 0.000086233 0.000005028 -0.000026924 3 7 0.000028445 -0.000018720 -0.000061004 4 6 0.000023751 0.000044276 -0.000002508 5 6 0.000021394 0.000049759 -0.000017087 6 13 -0.000078337 -0.000057165 0.000045061 7 8 0.000014426 -0.000011940 0.000033991 8 6 -0.000021721 -0.000012722 -0.000008071 9 6 -0.000033380 -0.000019352 -0.000010666 10 6 -0.000011271 -0.000025689 -0.000019773 11 6 0.000024334 -0.000025248 -0.000027126 12 6 0.000037977 -0.000017861 -0.000025799 13 6 0.000033939 0.000203317 0.000084292 14 6 0.000030737 0.000229891 0.000083167 15 6 0.000024040 0.000098214 -0.000020088 16 6 0.000011798 -0.000057194 -0.000124169 17 6 0.000014748 -0.000081551 -0.000123652 18 6 -0.000069973 0.000053926 -0.000002695 19 8 -0.000116287 -0.000124589 0.000040691 20 6 0.000057789 -0.000066058 0.000040533 21 7 0.000033666 -0.000056105 0.000041979 22 6 -0.000092355 -0.000119007 0.000097186 23 1 0.000003019 0.000007874 0.000005291 24 1 -0.000003409 -0.000000719 0.000000040 25 1 -0.000005141 -0.000001660 -0.000000389 26 1 -0.000001849 -0.000002687 -0.000001769 27 1 0.000003387 -0.000002531 -0.000002891 28 1 0.000005580 -0.000001375 -0.000002885 29 1 0.000002681 0.000028358 0.000013057 30 1 0.000003401 0.000030405 0.000012633 31 1 0.000001657 0.000009890 -0.000001563 32 1 0.000001193 -0.000014340 -0.000016282 33 1 -0.000000002 -0.000018536 -0.000015522 34 1 -0.000008112 0.000004295 -0.000000381 35 1 -0.000008628 0.000006027 -0.000000980 36 1 -0.000002543 0.000007348 -0.000000258 37 1 -0.000004176 -0.000010699 0.000011057 38 1 -0.000010918 -0.000011284 0.000008642 39 1 -0.000009880 -0.000009637 0.000009664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229891 RMS 0.000050019 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000038 Magnitude of corrector gradient = 0.0005409566 Magnitude of analytic gradient = 0.0005410377 Magnitude of difference = 0.0000070557 Angle between gradients (degrees)= 0.7472 Pt128 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 87 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17239 NET REACTION COORDINATE UP TO THIS POINT = 14.99416 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.907318 -1.407804 -0.641665 2 16 0 1.257093 -0.022870 -1.585765 3 7 0 -0.421290 -0.030154 -1.341094 4 6 0 -0.939166 -0.720944 -0.394521 5 6 0 -2.370160 -0.701176 -0.125026 6 13 0 1.145656 2.458555 0.452057 7 8 0 1.769982 1.214930 -0.847133 8 6 0 1.818622 -2.661261 -1.240511 9 6 0 2.306571 -3.766902 -0.559813 10 6 0 2.882299 -3.607711 0.696963 11 6 0 2.973625 -2.347923 1.275568 12 6 0 2.485852 -1.232144 0.606538 13 6 0 -2.843563 -1.388809 0.994347 14 6 0 -4.199135 -1.383602 1.288284 15 6 0 -5.079629 -0.690407 0.466980 16 6 0 -4.610449 0.002584 -0.647585 17 6 0 -3.259880 -0.000269 -0.945674 18 6 0 2.765669 3.346420 1.057713 19 8 0 -0.132089 3.367880 -0.248786 20 6 0 -0.050429 0.454954 2.445588 21 7 0 0.413861 1.231220 1.702306 22 6 0 -1.483199 3.092925 -0.448666 23 1 0 -0.337709 -1.359930 0.257270 24 1 0 1.372903 -2.773720 -2.223695 25 1 0 2.243324 -4.749116 -1.012251 26 1 0 3.266840 -4.472441 1.224989 27 1 0 3.423140 -2.227234 2.253495 28 1 0 2.547535 -0.248179 1.050543 29 1 0 -2.142222 -1.897695 1.646498 30 1 0 -4.566645 -1.908898 2.161448 31 1 0 -6.139138 -0.683435 0.696993 32 1 0 -5.302380 0.547029 -1.279052 33 1 0 -2.874340 0.534016 -1.805210 34 1 0 2.555260 4.057385 1.863304 35 1 0 3.244593 3.907173 0.248657 36 1 0 3.504783 2.633512 1.439652 37 1 0 -1.884380 2.384156 0.292025 38 1 0 -1.657423 2.661151 -1.444744 39 1 0 -2.069301 4.017017 -0.377279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797821 0.000000 3 N 2.794555 1.696139 0.000000 4 C 2.938592 2.594209 1.281165 0.000000 5 C 4.366126 3.968730 2.393153 1.456284 0.000000 6 Al 4.089632 3.212881 3.444471 3.895175 4.762130 7 O 2.634353 1.529961 2.568250 3.360349 4.618839 8 C 1.391990 2.719489 3.456884 3.476481 4.757324 9 C 2.394044 4.021413 4.692005 4.454210 5.608879 10 C 2.753562 4.550080 5.278853 4.912063 6.059038 11 C 2.386759 4.066888 4.872825 4.554799 5.764502 12 C 1.386929 2.788976 3.699936 3.604746 4.939430 13 C 5.024716 5.033702 3.628723 2.449843 1.396405 14 C 6.404221 6.315233 4.797661 3.728049 2.410042 15 C 7.110639 6.694283 5.040356 4.229250 2.773412 16 C 6.668622 5.942128 4.246302 3.750448 2.405669 17 C 5.364095 4.562157 2.866155 2.491758 1.398690 18 C 5.121259 4.540472 5.226111 5.690187 6.645197 19 O 5.207754 3.900580 3.580979 4.170263 4.645588 20 C 4.102898 4.264943 3.835600 3.199814 3.650458 21 N 3.832632 3.618728 3.398651 3.168329 3.850204 22 C 5.638211 4.302369 3.417266 3.852856 3.909814 23 H 2.418785 2.779910 2.080879 1.093108 2.170476 24 H 2.157346 2.826224 3.394888 3.592412 4.765539 25 H 3.378550 4.861993 5.429264 5.170687 6.201388 26 H 3.837277 5.633658 6.318306 5.864045 6.915255 27 H 3.369145 4.928579 5.703321 5.320772 6.445815 28 H 2.148994 2.943828 3.818558 3.803787 5.076503 29 H 4.677013 5.051518 3.921098 2.645344 2.149863 30 H 7.072534 7.177370 5.742947 4.593780 3.392802 31 H 8.189150 7.768628 6.105273 5.313429 3.857620 32 H 7.497157 6.591323 4.915488 4.629015 3.389351 33 H 5.290440 4.174568 2.559521 2.703677 2.145440 34 H 6.046734 5.498163 5.986317 6.335709 7.131417 35 H 5.552474 4.770796 5.609684 6.271920 7.273374 36 H 4.818300 4.611033 5.499247 5.862188 6.934213 37 H 5.443135 4.380494 3.261381 3.317593 3.151061 38 H 5.468886 3.964626 2.963426 3.613507 3.681697 39 H 6.731425 5.370849 4.474871 4.870911 4.734500 6 7 8 9 10 6 Al 0.000000 7 O 1.903754 0.000000 8 C 5.434168 3.896405 0.000000 9 C 6.413105 5.018878 1.387043 0.000000 10 C 6.314704 5.184530 2.404368 1.391507 0.000000 11 C 5.207866 4.318395 2.786192 2.413936 1.389312 12 C 3.929535 2.934928 2.428819 2.795982 2.410117 13 C 5.568676 5.608503 5.324443 5.881719 6.147964 14 C 6.635377 6.851476 6.651362 7.170759 7.446008 15 C 6.976415 7.230102 7.374664 8.066912 8.482680 16 C 6.354034 6.497654 6.984310 7.877937 8.425160 17 C 5.235286 5.175513 5.740992 6.732146 7.310148 18 C 1.944111 3.027058 6.501612 7.309344 6.964458 19 O 1.717757 2.934466 6.413995 7.546451 7.657667 20 C 3.069072 3.838420 5.176048 5.693150 5.306960 21 N 1.898683 2.887727 5.077887 5.803513 5.524415 22 C 2.850370 3.777411 6.681295 7.837853 8.078897 23 H 4.101114 3.505990 2.930286 3.667882 3.951494 24 H 5.881155 4.238151 1.085340 2.150965 3.391764 25 H 7.436370 5.985078 2.142805 1.083256 2.152327 26 H 7.289413 6.235420 3.384731 2.146024 1.083716 27 H 5.512597 4.918874 3.869230 3.395881 2.149655 28 H 3.106422 2.519216 3.406348 3.877206 3.394634 29 H 5.586925 5.586767 4.960457 5.305987 5.391807 30 H 7.391011 7.678718 7.273995 7.622239 7.779296 31 H 7.937274 8.279028 8.425655 9.078399 9.483551 32 H 6.944626 7.116948 7.810459 8.776299 9.389114 33 H 4.995946 4.790750 5.705486 6.847682 7.520218 34 H 2.556337 4.005331 7.437507 8.194682 7.760219 35 H 2.558399 3.259357 6.884427 7.773348 7.536957 36 H 2.563481 3.201764 6.169362 6.811672 6.316007 37 H 3.035172 4.002391 6.443379 7.491677 7.667313 38 H 3.390598 3.767732 6.360241 7.603698 8.030855 39 H 3.667772 4.776248 7.775636 8.931460 9.154716 11 12 13 14 15 11 C 0.000000 12 C 1.389419 0.000000 13 C 5.902429 5.345803 0.000000 14 C 7.237303 6.721366 1.387083 0.000000 15 C 8.261724 7.586136 2.401223 1.389363 0.000000 16 C 8.169553 7.311284 2.784565 2.416253 1.393780 17 C 7.021537 6.077855 2.421785 2.790408 2.404863 18 C 5.702302 4.609241 7.340974 8.422278 8.842717 19 O 6.681282 5.361476 5.614585 6.440499 6.438958 20 C 4.286020 3.558247 3.647899 4.683097 5.524455 21 N 4.420947 3.400297 4.239879 5.318688 5.949548 22 C 7.241485 5.964315 4.900900 5.516575 5.299653 23 H 3.602498 2.847949 2.612168 3.996769 4.793543 24 H 3.871493 3.409594 5.482003 6.731569 7.294867 25 H 3.396054 3.879226 6.418296 7.623937 8.502169 26 H 2.145252 3.389977 6.848285 8.079957 9.194667 27 H 1.083038 2.140369 6.446703 7.729322 8.823296 28 H 2.154325 1.081264 5.510729 6.845674 7.662229 29 H 5.148998 4.789941 1.084502 2.150232 3.387797 30 H 7.604815 7.253513 2.145140 1.083243 2.149208 31 H 9.281580 8.642900 3.383310 2.145571 1.084211 32 H 9.132310 8.208378 3.868021 3.396424 2.151625 33 H 7.210788 6.137387 3.396428 3.873247 3.394902 34 H 6.445808 5.437223 7.717733 8.692343 9.098505 35 H 6.344620 5.207336 8.103649 9.191420 9.511997 36 H 5.012360 4.083577 7.528537 8.689676 9.256710 37 H 6.852748 5.681151 3.955826 4.532838 4.437698 38 H 7.344218 6.044191 4.874246 5.503614 5.157435 39 H 8.287066 7.019331 5.630613 6.039617 5.651079 16 17 18 19 20 16 C 0.000000 17 C 1.383077 0.000000 18 C 8.276255 7.177822 0.000000 19 O 5.616046 4.648996 3.178743 0.000000 20 C 5.528666 4.691318 4.268159 3.968812 0.000000 21 N 5.681129 4.693052 3.228091 2.944510 1.170736 22 C 4.401076 3.601592 4.515122 1.393216 4.169944 23 H 4.575098 3.440180 5.693978 4.759260 2.857458 24 H 6.781776 5.548697 7.082622 6.624539 5.852556 25 H 8.347805 7.269197 8.372293 8.491825 6.655847 26 H 9.251166 8.204278 7.836691 8.671526 6.064104 27 H 8.827622 7.736718 5.738273 7.085645 4.392802 28 H 7.360928 6.145926 3.601218 4.684499 3.031495 29 H 3.868594 3.401284 7.206580 5.946345 3.247937 30 H 3.397992 3.873590 9.088423 7.301980 5.105364 31 H 2.148349 3.384553 9.780872 7.307003 6.436296 32 H 1.083484 2.140673 8.853839 5.979176 6.439286 33 H 2.153274 1.083007 6.922113 4.239479 5.103921 34 H 8.607750 7.626976 1.094861 3.486859 4.483991 35 H 8.817639 7.681322 1.094707 3.455469 5.253712 36 H 8.782673 7.641155 1.095629 4.076391 4.289237 37 H 3.739813 3.018175 4.809906 2.081037 3.423892 38 H 4.052630 3.146443 5.127927 2.063110 4.752307 39 H 4.758800 4.228373 5.087813 2.047114 4.973200 21 22 23 24 25 21 N 0.000000 22 C 3.419278 0.000000 23 H 3.060563 4.651711 0.000000 24 H 5.689709 6.762068 3.328691 0.000000 25 H 6.817637 8.700702 4.445222 2.475363 0.000000 26 H 6.395238 9.088386 4.859730 4.285566 2.475758 27 H 4.617410 7.725149 4.345240 4.954528 4.291498 28 H 2.676935 5.445863 3.192162 4.298691 4.960453 29 H 4.040641 5.452551 2.339960 5.301123 5.867926 30 H 5.905641 6.429508 4.670242 7.433412 8.032115 31 H 6.900606 6.103376 5.857268 8.326492 9.471903 32 H 6.483210 4.664468 5.535769 7.515259 9.222688 33 H 4.858089 3.213021 3.778274 5.399566 7.398023 34 H 3.549467 4.752320 6.347906 8.047703 9.269336 35 H 4.157747 4.847812 6.369877 7.365465 8.804758 36 H 3.404293 5.353202 5.666599 6.870457 7.880756 37 H 2.932587 1.100874 4.051121 6.598668 8.344019 38 H 4.029745 1.099525 4.561534 6.271161 8.385400 39 H 4.272169 1.096611 5.684419 7.834036 9.790149 26 27 28 29 30 26 H 0.000000 27 H 2.474512 0.000000 28 H 4.288615 2.475972 0.000000 29 H 6.005409 5.608056 5.006983 0.000000 30 H 8.295311 7.996654 7.389429 2.478534 0.000000 31 H 10.154200 9.810361 8.704754 4.283845 2.473686 32 H 10.241915 9.813771 8.226817 4.951980 4.290678 33 H 8.482972 7.984726 6.177692 4.285265 4.956420 34 H 8.583223 6.356249 4.381612 7.587905 9.295534 35 H 8.436329 6.456175 4.289040 8.041655 9.924762 36 H 7.113175 4.929083 3.061352 7.243154 9.289911 37 H 8.626611 7.299456 5.210222 4.498369 5.396258 38 H 9.069949 7.961495 5.689669 5.529366 6.507961 39 H 10.154435 8.722301 6.445599 6.251784 6.913634 31 32 33 34 35 31 H 0.000000 32 H 2.473653 0.000000 33 H 4.289769 2.484429 0.000000 34 H 9.971370 9.161850 7.439938 0.000000 35 H 10.456056 9.309952 7.282713 1.762052 0.000000 36 H 10.225405 9.450443 7.458568 1.763091 1.763060 37 H 5.260901 4.186411 2.966722 4.997901 5.350498 38 H 5.988244 4.216951 2.477000 5.535282 5.333848 39 H 6.309666 4.827713 3.849464 5.138910 5.351759 36 37 38 39 36 H 0.000000 37 H 5.515642 0.000000 38 H 5.913449 1.773303 0.000000 39 H 6.023764 1.774373 1.774119 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2907131 0.2148345 0.1530577 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2055.6384436787 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2055.6063382372 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46869101 A.U. after 10 cycles Convg = 0.3596D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13599947D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011562 -0.000011405 -0.000014015 2 16 0.000082221 0.000007883 -0.000024762 3 7 0.000027556 -0.000024270 -0.000047738 4 6 0.000027403 0.000044533 -0.000007203 5 6 0.000002997 0.000048867 -0.000008887 6 13 -0.000078048 -0.000056486 0.000048250 7 8 0.000012919 -0.000012731 0.000034710 8 6 -0.000024578 -0.000011428 -0.000007482 9 6 -0.000034930 -0.000020363 -0.000010045 10 6 -0.000011396 -0.000024410 -0.000020401 11 6 0.000025276 -0.000026042 -0.000027871 12 6 0.000035845 -0.000015777 -0.000027037 13 6 0.000061107 0.000224662 0.000068115 14 6 0.000009486 0.000245194 0.000076332 15 6 0.000048320 0.000096715 -0.000030546 16 6 -0.000006195 -0.000077933 -0.000100209 17 6 0.000035269 -0.000098514 -0.000116962 18 6 -0.000066465 0.000048566 -0.000001679 19 8 -0.000115049 -0.000124728 0.000042578 20 6 0.000068408 -0.000045411 0.000042872 21 7 0.000029296 -0.000054191 0.000050695 22 6 -0.000086588 -0.000116322 0.000098229 23 1 0.000002155 0.000004975 -0.000009083 24 1 -0.000003655 -0.000000509 0.000000690 25 1 -0.000005322 -0.000001142 0.000000018 26 1 -0.000001747 -0.000002599 -0.000001720 27 1 0.000003500 -0.000002519 -0.000003357 28 1 0.000005526 -0.000001319 -0.000003471 29 1 -0.000029552 0.000028467 -0.000019661 30 1 0.000008512 0.000046275 -0.000012903 31 1 0.000001721 0.000010120 -0.000002771 32 1 0.000011472 -0.000030513 0.000000992 33 1 -0.000006867 -0.000036849 0.000007011 34 1 -0.000007361 0.000002743 -0.000000789 35 1 -0.000009271 0.000004298 0.000000546 36 1 -0.000005541 0.000009914 -0.000001633 37 1 -0.000001827 -0.000004282 0.000008192 38 1 -0.000010452 -0.000011021 0.000011856 39 1 -0.000005707 -0.000012448 0.000009138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245194 RMS 0.000051275 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000009827 Current lowest Hessian eigenvalue = 0.0000111529 Pt129 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.907300 -1.407801 -0.641671 2 16 0 1.257088 -0.022857 -1.585757 3 7 0 -0.421279 -0.030094 -1.341024 4 6 0 -0.939179 -0.721062 -0.394620 5 6 0 -2.370164 -0.701227 -0.125068 6 13 0 1.145665 2.458555 0.452080 7 8 0 1.769988 1.214925 -0.847117 8 6 0 1.818575 -2.661262 -1.240505 9 6 0 2.306525 -3.766906 -0.559809 10 6 0 2.882291 -3.607708 0.696949 11 6 0 2.973640 -2.347917 1.275543 12 6 0 2.485853 -1.232138 0.606522 13 6 0 -2.843607 -1.388836 0.994238 14 6 0 -4.199159 -1.383507 1.288251 15 6 0 -5.079644 -0.690364 0.466977 16 6 0 -4.610454 0.002489 -0.647609 17 6 0 -3.259882 -0.000371 -0.945689 18 6 0 2.765689 3.346387 1.057724 19 8 0 -0.132058 3.367885 -0.248776 20 6 0 -0.050345 0.455097 2.445747 21 7 0 0.413872 1.231291 1.702349 22 6 0 -1.483170 3.092959 -0.448628 23 1 0 -0.337738 -1.360284 0.256930 24 1 0 1.372831 -2.773722 -2.223677 25 1 0 2.243252 -4.749122 -1.012236 26 1 0 3.266841 -4.472436 1.224971 27 1 0 3.423183 -2.227226 2.253457 28 1 0 2.547556 -0.248169 1.050514 29 1 0 -2.142431 -1.898101 1.646142 30 1 0 -4.566673 -1.908791 2.161367 31 1 0 -6.139152 -0.683358 0.696992 32 1 0 -5.302384 0.546831 -1.279110 33 1 0 -2.874358 0.533821 -1.805243 34 1 0 2.555291 4.057334 1.863333 35 1 0 3.244609 3.907152 0.248678 36 1 0 3.504794 2.633470 1.439643 37 1 0 -1.884392 2.384332 0.292167 38 1 0 -1.657416 2.661035 -1.444634 39 1 0 -2.069220 4.017086 -0.377385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797816 0.000000 3 N 2.794540 1.696132 0.000000 4 C 2.938552 2.594202 1.281147 0.000000 5 C 4.366099 3.968722 2.393140 1.456287 0.000000 6 Al 4.089632 3.212881 3.444402 3.895309 4.762181 7 O 2.634342 1.529954 2.568203 3.360414 4.618858 8 C 1.391990 2.719494 3.456891 3.476363 4.757254 9 C 2.394046 4.021416 4.692012 4.454105 5.608815 10 C 2.753561 4.550075 5.278847 4.912014 6.059012 11 C 2.386758 4.066878 4.872802 4.554806 5.764507 12 C 1.386927 2.788962 3.699900 3.604765 4.939432 13 C 5.024706 5.033684 3.628677 2.449836 1.396352 14 C 6.404220 6.315214 4.797624 3.728051 2.410021 15 C 7.110640 6.694285 5.040356 4.229273 2.773431 16 C 6.668588 5.942122 4.246301 3.750439 2.405653 17 C 5.364052 4.562149 2.866154 2.491733 1.398648 18 C 5.121239 4.540449 5.226029 5.690298 6.645236 19 O 5.207737 3.900561 3.580910 4.170395 4.645653 20 C 4.103037 4.265072 3.835705 3.200165 3.650717 21 N 3.832698 3.618777 3.398631 3.168550 3.850316 22 C 5.638208 4.302370 3.417227 3.852998 3.909897 23 H 2.418664 2.779870 2.080827 1.093094 2.170492 24 H 2.157345 2.826234 3.394908 3.592249 4.765439 25 H 3.378551 4.861998 5.429278 5.170550 6.201301 26 H 3.837276 5.633653 6.318304 5.863999 6.915233 27 H 3.369143 4.928567 5.703294 5.320812 6.445845 28 H 2.148992 2.943807 3.818507 3.803861 5.076537 29 H 4.677051 5.051578 3.921094 2.645364 2.149780 30 H 7.072505 7.177317 5.742868 4.593744 3.392734 31 H 8.189153 7.768628 6.105271 5.313451 3.857639 32 H 7.497097 6.591302 4.915472 4.628978 3.389304 33 H 5.290373 4.174555 2.559511 2.703609 2.145354 34 H 6.046706 5.498138 5.986230 6.335830 7.131462 35 H 5.552463 4.770782 5.609616 6.272023 7.273412 36 H 4.818271 4.610998 5.499157 5.862278 6.934238 37 H 5.443276 4.380645 3.261512 3.317917 3.151306 38 H 5.468764 3.964533 2.963266 3.613443 3.681585 39 H 6.731416 5.370812 4.474815 4.871071 4.734628 6 7 8 9 10 6 Al 0.000000 7 O 1.903762 0.000000 8 C 5.434168 3.896401 0.000000 9 C 6.413102 5.018870 1.387044 0.000000 10 C 6.314695 5.184510 2.404367 1.391507 0.000000 11 C 5.207856 4.318369 2.786191 2.413936 1.389312 12 C 3.929526 2.934902 2.428819 2.795985 2.410118 13 C 5.568720 5.608513 5.324385 5.881678 6.147982 14 C 6.635342 6.851450 6.651345 7.170763 7.446049 15 C 6.976416 7.230106 7.374643 8.066901 8.482700 16 C 6.354091 6.497680 6.984233 7.877858 8.425116 17 C 5.235352 5.175543 5.740904 6.732056 7.310091 18 C 1.944101 3.027040 6.501595 7.309322 6.964423 19 O 1.717747 2.934455 6.413977 7.546434 7.657649 20 C 3.069037 3.838477 5.176196 5.693286 5.307073 21 N 1.898650 2.887750 5.077948 5.803574 5.524476 22 C 2.850353 3.777412 6.681290 7.837850 8.078894 23 H 4.101475 3.506156 2.929939 3.667563 3.951344 24 H 5.881157 4.238155 1.085340 2.150966 3.391763 25 H 7.436366 5.985074 2.142806 1.083256 2.152327 26 H 7.289402 6.235399 3.384730 2.146024 1.083716 27 H 5.512585 4.918843 3.869228 3.395881 2.149654 28 H 3.106410 2.519179 3.406347 3.877208 3.394636 29 H 5.587290 5.586976 4.960314 5.305833 5.391805 30 H 7.390952 7.678662 7.273949 7.622220 7.779325 31 H 7.937264 8.279025 8.425640 9.078397 9.483579 32 H 6.944713 7.116981 7.810340 8.776174 9.389032 33 H 4.996067 4.790809 5.705357 6.847547 7.520122 34 H 2.556321 4.005313 7.437479 8.194647 7.760171 35 H 2.558393 3.259350 6.884425 7.773340 7.536932 36 H 2.563468 3.201733 6.169337 6.811642 6.315965 37 H 3.035181 4.002495 6.443528 7.491820 7.667441 38 H 3.390543 3.767672 6.360112 7.603562 8.030719 39 H 3.667767 4.776219 7.775619 8.931458 9.154733 11 12 13 14 15 11 C 0.000000 12 C 1.389420 0.000000 13 C 5.902485 5.345841 0.000000 14 C 7.237354 6.721388 1.387081 0.000000 15 C 8.261758 7.586155 2.401194 1.389314 0.000000 16 C 8.169541 7.311274 2.784456 2.416134 1.393731 17 C 7.021513 6.077835 2.421660 2.790304 2.404839 18 C 5.702262 4.609207 7.341019 8.422241 8.842714 19 O 6.681265 5.361455 5.614621 6.440457 6.438967 20 C 4.286111 3.558344 3.648188 4.683260 5.524623 21 N 4.421008 3.400357 4.240006 5.318712 5.949590 22 C 7.241481 5.964306 4.900932 5.516529 5.299668 23 H 3.602529 2.848034 2.612244 3.996841 4.793599 24 H 3.871491 3.409593 5.481901 6.731524 7.294823 25 H 3.396054 3.879228 6.418224 7.623927 8.502141 26 H 2.145252 3.389978 6.848313 8.080015 9.194696 27 H 1.083037 2.140369 6.446796 7.729397 8.823351 28 H 2.154328 1.081264 5.510801 6.845705 7.662261 29 H 5.149161 4.790129 1.084424 2.150121 3.387666 30 H 7.604856 7.253518 2.145110 1.083199 2.149107 31 H 9.281620 8.642920 3.383294 2.145547 1.084211 32 H 9.132272 8.208348 3.867881 3.396271 2.151530 33 H 7.210737 6.137351 3.396270 3.873106 3.394834 34 H 6.445755 5.437179 7.717784 8.692300 9.098499 35 H 6.344586 5.207309 8.103685 9.191380 9.511992 36 H 5.012313 4.083535 7.528580 8.689644 9.256702 37 H 6.852860 5.681260 3.955982 4.532873 4.437787 38 H 7.344089 6.044064 4.874074 5.503403 5.157303 39 H 8.287091 7.019339 5.630720 6.039651 5.651166 16 17 18 19 20 16 C 0.000000 17 C 1.383078 0.000000 18 C 8.276309 7.177880 0.000000 19 O 5.616136 4.649098 3.178732 0.000000 20 C 5.528861 4.691526 4.268045 3.968811 0.000000 21 N 5.681206 4.693140 3.228036 2.944479 1.170732 22 C 4.401193 3.601730 4.515100 1.393209 4.169977 23 H 4.575090 3.440143 5.694320 4.759582 2.858167 24 H 6.781669 5.548582 7.082612 6.624520 5.852710 25 H 8.347697 7.269082 8.372273 8.491806 6.655984 26 H 9.251123 8.204221 7.836653 8.671509 6.064206 27 H 8.827635 7.736716 5.738226 7.085631 4.392861 28 H 7.360948 6.145939 3.601176 4.684478 3.031559 29 H 3.868420 3.401127 7.206979 5.946673 3.248652 30 H 3.397831 3.873444 9.088369 7.301911 5.105493 31 H 2.148315 3.384534 9.780858 7.306999 6.436444 32 H 1.083452 2.140658 8.853932 5.979315 6.439479 33 H 2.153244 1.082969 6.922228 4.239660 5.104131 34 H 8.607816 7.627045 1.094860 3.486860 4.483822 35 H 8.817694 7.681383 1.094704 3.455452 5.253619 36 H 8.782706 7.641189 1.095623 4.076372 4.289122 37 H 3.740022 3.018454 4.809873 2.081026 3.423972 38 H 4.052598 3.146414 5.127900 2.063112 4.752252 39 H 4.758978 4.228546 5.087801 2.047096 4.973298 21 22 23 24 25 21 N 0.000000 22 C 3.419251 0.000000 23 H 3.061113 4.652010 0.000000 24 H 5.689764 6.762062 3.328253 0.000000 25 H 6.817694 8.700696 4.444831 2.475364 0.000000 26 H 6.395298 9.088385 4.859587 4.285566 2.475759 27 H 4.617469 7.725149 4.345369 4.954526 4.291497 28 H 2.676995 5.445853 3.192412 4.298688 4.960455 29 H 4.041156 5.452831 2.340102 5.300875 5.867666 30 H 5.905644 6.429429 4.670292 7.433332 8.032080 31 H 6.900634 6.103375 5.857328 8.326453 9.471885 32 H 6.483299 4.664639 5.535722 7.515104 9.222525 33 H 4.858201 3.213252 3.778178 5.399402 7.397857 34 H 3.549382 4.752300 6.348286 8.047683 9.269301 35 H 4.157699 4.847787 6.370177 7.365472 8.804755 36 H 3.404251 5.353175 5.666915 6.870437 7.880728 37 H 2.932598 1.100866 4.051608 6.598825 8.344164 38 H 4.029628 1.099521 4.561565 6.271036 8.385261 39 H 4.272199 1.096604 5.684759 7.834001 9.790141 26 27 28 29 30 26 H 0.000000 27 H 2.474509 0.000000 28 H 4.288617 2.475976 0.000000 29 H 6.005398 5.608317 5.007298 0.000000 30 H 8.295363 7.996729 7.389446 2.478410 0.000000 31 H 10.154240 9.810422 8.704785 4.283721 2.473615 32 H 10.241830 9.813763 8.226831 4.951777 4.290481 33 H 8.482872 7.984700 6.177702 4.285092 4.956236 34 H 8.583169 6.356188 4.381563 7.588345 9.295474 35 H 8.436299 6.456130 4.289000 8.042019 9.924701 36 H 7.113130 4.929028 3.061302 7.243545 9.289865 37 H 8.626737 7.299553 5.210309 4.498785 5.396243 38 H 9.069813 7.961372 5.689554 5.529363 6.507713 39 H 10.154461 8.722342 6.445612 6.252156 6.913649 31 32 33 34 35 31 H 0.000000 32 H 2.473565 0.000000 33 H 4.289707 2.484411 0.000000 34 H 9.971353 9.161967 7.440073 0.000000 35 H 10.456039 9.310048 7.282836 1.762051 0.000000 36 H 10.225389 9.450506 7.458645 1.763082 1.763053 37 H 5.260950 4.186644 2.967077 4.997828 5.350469 38 H 5.988113 4.216996 2.477100 5.535269 5.333850 39 H 6.309739 4.827952 3.849695 5.138925 5.351712 36 37 38 39 36 H 0.000000 37 H 5.515623 0.000000 38 H 5.913393 1.773290 0.000000 39 H 6.023754 1.774358 1.774113 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2907109 0.2148344 0.1530571 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2055.6398729158 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2055.6077682894 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46869105 A.U. after 6 cycles Convg = 0.7562D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13616099D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012629 -0.000011453 -0.000014840 2 16 0.000083574 0.000006267 -0.000024851 3 7 0.000029103 -0.000012826 -0.000059356 4 6 0.000019471 0.000036716 -0.000005804 5 6 0.000019473 0.000046553 -0.000020892 6 13 -0.000075711 -0.000055682 0.000046749 7 8 0.000014000 -0.000012109 0.000034079 8 6 -0.000023770 -0.000012283 -0.000007616 9 6 -0.000035199 -0.000019103 -0.000010370 10 6 -0.000011650 -0.000024977 -0.000020159 11 6 0.000024611 -0.000024658 -0.000027955 12 6 0.000037589 -0.000017250 -0.000026106 13 6 0.000023403 0.000204306 0.000072712 14 6 0.000030249 0.000230763 0.000077650 15 6 0.000023027 0.000101212 -0.000023966 16 6 0.000009931 -0.000062218 -0.000122278 17 6 0.000013465 -0.000084459 -0.000124601 18 6 -0.000067243 0.000051177 -0.000001900 19 8 -0.000112966 -0.000121987 0.000040024 20 6 0.000062265 -0.000055069 0.000046493 21 7 0.000032549 -0.000053399 0.000046432 22 6 -0.000088849 -0.000116172 0.000097511 23 1 0.000005032 0.000003818 0.000006301 24 1 -0.000003557 -0.000000666 0.000000109 25 1 -0.000005201 -0.000001496 -0.000000264 26 1 -0.000001774 -0.000002539 -0.000001772 27 1 0.000003383 -0.000002429 -0.000002992 28 1 0.000005386 -0.000001366 -0.000002976 29 1 0.000011360 0.000020515 0.000021075 30 1 0.000003391 0.000030043 0.000013451 31 1 0.000001926 0.000010024 -0.000001990 32 1 0.000001790 -0.000016326 -0.000015136 33 1 -0.000000949 -0.000020386 -0.000014668 34 1 -0.000007529 0.000003740 -0.000000266 35 1 -0.000008197 0.000005530 -0.000000641 36 1 -0.000002514 0.000007022 -0.000000319 37 1 -0.000003475 -0.000009205 0.000010891 38 1 -0.000009997 -0.000010831 0.000009522 39 1 -0.000009023 -0.000008799 0.000008719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230763 RMS 0.000049425 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000066 Magnitude of corrector gradient = 0.0005326055 Magnitude of analytic gradient = 0.0005346116 Magnitude of difference = 0.0000216392 Angle between gradients (degrees)= 2.3136 Pt129 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 88 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17242 NET REACTION COORDINATE UP TO THIS POINT = 15.16658 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.907893 -1.408339 -0.642364 2 16 0 1.258550 -0.022743 -1.586199 3 7 0 -0.420174 -0.030804 -1.343274 4 6 0 -0.938073 -0.719220 -0.394942 5 6 0 -2.369156 -0.699072 -0.125986 6 13 0 1.144101 2.457400 0.453078 7 8 0 1.770463 1.214507 -0.845894 8 6 0 1.817461 -2.661840 -1.240869 9 6 0 2.304872 -3.767792 -0.560310 10 6 0 2.881737 -3.608892 0.695996 11 6 0 2.974784 -2.349077 1.274234 12 6 0 2.487615 -1.232956 0.605299 13 6 0 -2.842167 -1.379381 0.998052 14 6 0 -4.197720 -1.372693 1.292055 15 6 0 -5.078640 -0.685766 0.465949 16 6 0 -4.609895 -0.000441 -0.653547 17 6 0 -3.259321 -0.004499 -0.951549 18 6 0 2.762584 3.348744 1.057654 19 8 0 -0.135998 3.363616 -0.247323 20 6 0 -0.047469 0.452430 2.447963 21 7 0 0.415227 1.229182 1.704212 22 6 0 -1.487348 3.087576 -0.444084 23 1 0 -0.336632 -1.356177 0.258812 24 1 0 1.370788 -2.774106 -2.223640 25 1 0 2.240257 -4.750051 -1.012458 26 1 0 3.265794 -4.473892 1.223931 27 1 0 3.425133 -2.228609 2.251804 28 1 0 2.550690 -0.248907 1.048920 29 1 0 -2.140594 -1.883368 1.653722 30 1 0 -4.564920 -1.892077 2.168886 31 1 0 -6.138145 -0.677758 0.695947 32 1 0 -5.302214 0.538971 -1.288904 33 1 0 -2.874155 0.523753 -1.814981 34 1 0 2.551040 4.059463 1.863167 35 1 0 3.239988 3.910288 0.248252 36 1 0 3.503311 2.637446 1.439453 37 1 0 -1.886535 2.379161 0.298006 38 1 0 -1.663330 2.654864 -1.439414 39 1 0 -2.073918 4.011329 -0.372239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797873 0.000000 3 N 2.794418 1.696228 0.000000 4 C 2.938643 2.594095 1.281199 0.000000 5 C 4.366103 3.968614 2.393096 1.456277 0.000000 6 Al 4.089903 3.212920 3.444560 3.891723 4.758320 7 O 2.634319 1.529998 2.568477 3.358397 4.616980 8 C 1.391995 2.719645 3.455408 3.475965 4.756383 9 C 2.394023 4.021522 4.690841 4.453968 5.608228 10 C 2.753546 4.550123 5.278632 4.912362 6.059256 11 C 2.386754 4.066863 4.873549 4.555550 5.765486 12 C 1.386904 2.788886 3.700992 3.605516 4.940450 13 C 5.025423 5.033359 3.628570 2.449861 1.396431 14 C 6.404823 6.314871 4.797445 3.728040 2.410031 15 C 7.110704 6.694093 5.040196 4.229249 2.773421 16 C 6.668122 5.942136 4.246223 3.750439 2.405684 17 C 5.363437 4.562266 2.866164 2.491752 1.398706 18 C 5.123515 4.540816 5.226447 5.687990 6.642333 19 O 5.206256 3.899331 3.578261 4.163493 4.637581 20 C 4.103172 4.266842 3.840039 3.201257 3.652589 21 N 3.832882 3.620126 3.401856 3.167671 3.849751 22 C 5.637395 4.303308 3.416386 3.846533 3.900959 23 H 2.419242 2.779697 2.080930 1.093087 2.170486 24 H 2.157368 2.826469 3.392388 3.591313 4.763728 25 H 3.378531 4.862136 5.427580 5.170174 6.200238 26 H 3.837260 5.633701 6.318064 5.864367 6.915504 27 H 3.369135 4.928509 5.704499 5.321755 6.447259 28 H 2.148933 2.943575 3.820496 3.804918 5.078183 29 H 4.678452 5.051059 3.920947 2.645433 2.149920 30 H 7.073502 7.176899 5.742693 4.593781 3.392797 31 H 8.189234 7.768419 6.105094 5.313427 3.857629 32 H 7.496377 6.591474 4.915477 4.629033 3.389389 33 H 5.289234 4.174955 2.559701 2.703685 2.145468 34 H 6.048816 5.498460 5.986622 6.333149 7.128023 35 H 5.554770 4.770748 5.609094 6.269150 7.269715 36 H 4.821587 4.611955 5.500624 5.861579 6.933169 37 H 5.443081 4.383027 3.263732 3.313566 3.144553 38 H 5.467956 3.965918 2.960995 3.605741 3.670446 39 H 6.730571 5.371478 4.473994 4.865055 4.726065 6 7 8 9 10 6 Al 0.000000 7 O 1.903796 0.000000 8 C 5.434103 3.896701 0.000000 9 C 6.413062 5.019010 1.387033 0.000000 10 C 6.314926 5.184355 2.404379 1.391520 0.000000 11 C 5.208447 4.317924 2.786208 2.413936 1.389298 12 C 3.930258 2.934339 2.428817 2.795968 2.410110 13 C 5.559516 5.603994 5.326312 5.884302 6.150206 14 C 6.626353 6.847163 6.652819 7.172967 7.448126 15 C 6.971525 7.227875 7.373893 8.066495 8.483230 16 C 6.354059 6.497851 6.981325 7.875000 8.424176 17 C 5.236797 5.176472 5.737498 6.728721 7.308806 18 C 1.944092 3.027006 6.504120 7.312483 6.968048 19 O 1.717686 2.934544 6.411650 7.544057 7.655877 20 C 3.069090 3.838637 5.175337 5.691528 5.305089 21 N 1.898713 2.887892 5.077382 5.802462 5.523326 22 C 2.850710 3.779308 6.679252 7.835210 8.076594 23 H 4.095568 3.502662 2.931538 3.669386 3.952690 24 H 5.880889 4.238745 1.085339 2.150952 3.391772 25 H 7.436175 5.985349 2.142791 1.083257 2.152338 26 H 7.289622 6.235228 3.384736 2.146035 1.083715 27 H 5.513366 4.918202 3.869245 3.395887 2.149650 28 H 3.107670 2.518066 3.406318 3.877190 3.394650 29 H 5.574320 5.580437 4.964964 5.311794 5.396154 30 H 7.379354 7.673125 7.276932 7.626326 7.782645 31 H 7.932170 8.276716 8.424934 9.078052 9.484188 32 H 6.947651 7.118664 7.806233 8.771933 9.387314 33 H 5.002946 4.794659 5.699901 6.842067 7.517584 34 H 2.556253 4.005257 7.439696 8.197546 7.763718 35 H 2.558432 3.259431 6.887229 7.776961 7.541013 36 H 2.563440 3.201614 6.173220 6.816332 6.321062 37 H 3.035610 4.004817 6.442003 7.489301 7.664959 38 H 3.391488 3.770654 6.357882 7.600656 8.028216 39 H 3.667628 4.777639 7.773579 8.928824 9.152454 11 12 13 14 15 11 C 0.000000 12 C 1.389436 0.000000 13 C 5.903686 5.346239 0.000000 14 C 7.238678 6.721969 1.387085 0.000000 15 C 8.263024 7.587296 2.401259 1.389367 0.000000 16 C 8.170666 7.312895 2.784622 2.416264 1.393795 17 C 7.022480 6.079487 2.421831 2.790395 2.404859 18 C 5.705883 4.612180 7.332936 8.413843 8.838110 19 O 6.680342 5.360857 5.600923 6.426500 6.429305 20 C 4.284868 3.558453 3.642542 4.678865 5.525989 21 N 4.420425 3.400665 4.232480 5.312148 5.948353 22 C 7.240196 5.963936 4.885591 5.500391 5.288067 23 H 3.603111 2.848089 2.612417 3.996982 4.793641 24 H 3.871508 3.409596 5.483936 6.732930 7.293159 25 H 3.396051 3.879212 6.421417 7.626589 8.501197 26 H 2.145239 3.389975 6.850854 8.082457 9.195325 27 H 1.083037 2.140383 6.447645 7.730562 8.825179 28 H 2.154377 1.081264 5.510305 6.845659 7.664031 29 H 5.150533 4.789838 1.084486 2.150200 3.387797 30 H 7.606339 7.253792 2.145131 1.083249 2.149206 31 H 9.282953 8.644085 3.383344 2.145584 1.084211 32 H 9.133411 8.210309 3.868084 3.396427 2.151622 33 H 7.211553 6.139411 3.396484 3.873242 3.394898 34 H 6.449479 5.440216 7.708185 8.682179 9.092932 35 H 6.348435 5.210231 8.095394 9.182533 9.506349 36 H 5.017176 4.087476 7.522954 8.683826 9.254260 37 H 6.851400 5.681110 3.940804 4.517313 4.428489 38 H 7.342712 6.043703 4.858604 5.486827 5.143400 39 H 8.285834 7.018953 5.614950 6.022301 5.638583 16 17 18 19 20 16 C 0.000000 17 C 1.383066 0.000000 18 C 8.276394 7.179448 0.000000 19 O 5.612277 4.647072 3.178831 0.000000 20 C 5.535358 4.699091 4.268254 3.968301 0.000000 21 N 5.685319 4.698653 3.228105 2.944172 1.170726 22 C 4.396592 3.599769 4.515014 1.393219 4.169075 23 H 4.575062 3.440075 5.690305 4.751092 2.854305 24 H 6.776945 5.543180 7.084722 6.621772 5.851997 25 H 8.343392 7.264250 8.375480 8.489029 6.653872 26 H 9.250036 8.202762 7.840567 8.669678 6.061733 27 H 8.829919 7.738866 5.742111 7.085215 4.391516 28 H 7.364381 6.149621 3.603896 4.684961 3.033088 29 H 3.868637 3.401343 7.195238 5.929859 3.235420 30 H 3.398005 3.873584 9.077078 7.285309 5.097250 31 H 2.148358 3.384546 9.775814 7.297139 6.437641 32 H 1.083490 2.140697 8.856757 5.979407 6.448567 33 H 2.153254 1.083014 6.928596 4.244983 5.115461 34 H 8.607882 7.628807 1.094862 3.486910 4.483851 35 H 8.816331 7.681542 1.094704 3.455680 5.253845 36 H 8.784259 7.643949 1.095624 4.076409 4.289456 37 H 3.739605 3.021218 4.809518 2.081086 3.422977 38 H 4.043572 3.139651 5.128893 2.063045 4.751151 39 H 4.754430 4.227015 5.086784 2.047113 4.972505 21 22 23 24 25 21 N 0.000000 22 C 3.418859 0.000000 23 H 3.055905 4.643829 0.000000 24 H 5.689238 6.759813 3.329921 0.000000 25 H 6.816323 8.697498 4.446894 2.475338 0.000000 26 H 6.393860 9.085726 4.860974 4.285565 2.475769 27 H 4.616894 7.724125 4.345576 4.954543 4.291504 28 H 2.678498 5.446735 3.191699 4.298657 4.960438 29 H 4.027747 5.434870 2.340509 5.306331 5.875222 30 H 5.895765 6.410617 4.670545 7.436726 8.037375 31 H 6.899254 6.091578 5.857380 8.324827 9.471000 32 H 6.490322 4.665010 5.535704 7.508606 9.216238 33 H 4.868510 3.221146 3.778066 5.390957 7.390146 34 H 3.549288 4.751478 6.343638 8.049388 9.272181 35 H 4.157814 4.848080 6.366158 7.367854 8.808537 36 H 3.404345 5.353224 5.664636 6.873922 7.885575 37 H 2.932230 1.100864 4.044315 6.597349 8.341066 38 H 4.029312 1.099496 4.553301 6.268540 8.381709 39 H 4.271749 1.096607 5.676840 7.831719 9.786918 26 27 28 29 30 26 H 0.000000 27 H 2.474510 0.000000 28 H 4.288648 2.476046 0.000000 29 H 6.010371 5.608405 5.004537 0.000000 30 H 8.299324 7.997566 7.388250 2.478472 0.000000 31 H 10.154973 9.812345 8.706570 4.283836 2.473694 32 H 10.239819 9.816450 8.231299 4.952032 4.290677 33 H 8.480001 7.987194 6.182870 4.285353 4.956422 34 H 8.587062 6.360419 4.384637 7.574466 9.281765 35 H 8.440798 6.460229 4.291282 8.030720 9.913266 36 H 7.118566 4.934017 3.064480 7.234455 9.281433 37 H 8.623697 7.298129 5.211485 4.480141 5.377491 38 H 9.066909 7.960268 5.690488 5.512787 6.489509 39 H 10.151811 8.721353 6.446418 6.233492 6.892939 31 32 33 34 35 31 H 0.000000 32 H 2.473629 0.000000 33 H 4.289757 2.484443 0.000000 34 H 9.965219 9.165316 7.447332 0.000000 35 H 10.449879 9.311168 7.287544 1.762059 0.000000 36 H 10.222576 9.454354 7.465328 1.763090 1.763073 37 H 5.251599 4.191831 2.980377 4.996520 5.350520 38 H 5.974119 4.212023 2.479673 5.535418 5.335432 39 H 6.296546 4.829021 3.858117 5.137080 5.350964 36 37 38 39 36 H 0.000000 37 H 5.515438 0.000000 38 H 5.914589 1.773264 0.000000 39 H 6.022896 1.774349 1.774104 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2909318 0.2147790 0.1531548 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2055.8292684994 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2055.7971475041 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46871816 A.U. after 10 cycles Convg = 0.3415D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13575038D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011617 -0.000012100 -0.000014529 2 16 0.000079616 0.000008073 -0.000023370 3 7 0.000030422 -0.000019656 -0.000049523 4 6 0.000021918 0.000031024 -0.000008229 5 6 -0.000002918 0.000038097 -0.000009268 6 13 -0.000074735 -0.000054300 0.000048050 7 8 0.000013488 -0.000011730 0.000034660 8 6 -0.000024748 -0.000011074 -0.000007435 9 6 -0.000035974 -0.000017935 -0.000009573 10 6 -0.000012027 -0.000024045 -0.000020721 11 6 0.000024357 -0.000025866 -0.000027821 12 6 0.000034797 -0.000015416 -0.000026834 13 6 0.000055153 0.000213651 0.000053363 14 6 0.000001370 0.000242542 0.000068197 15 6 0.000048613 0.000100788 -0.000033000 16 6 -0.000008845 -0.000079761 -0.000096173 17 6 0.000036900 -0.000102257 -0.000114789 18 6 -0.000063021 0.000047175 -0.000001693 19 8 -0.000109971 -0.000120478 0.000041758 20 6 0.000076299 -0.000035431 0.000056514 21 7 0.000029373 -0.000050443 0.000049615 22 6 -0.000082142 -0.000115318 0.000094126 23 1 0.000003240 0.000007015 -0.000002838 24 1 -0.000003459 -0.000000403 0.000000959 25 1 -0.000005248 -0.000001009 0.000000232 26 1 -0.000001753 -0.000002695 -0.000001683 27 1 0.000003362 -0.000002515 -0.000003466 28 1 0.000005272 -0.000001021 -0.000003676 29 1 -0.000026347 0.000029138 -0.000021301 30 1 0.000009144 0.000047391 -0.000017464 31 1 0.000001418 0.000011011 -0.000002970 32 1 0.000012786 -0.000032612 0.000003507 33 1 -0.000008232 -0.000027615 0.000015379 34 1 -0.000007272 0.000003045 -0.000000440 35 1 -0.000009081 0.000004144 0.000000593 36 1 -0.000004718 0.000009042 -0.000001343 37 1 -0.000001547 -0.000008770 0.000008993 38 1 -0.000008837 -0.000009081 0.000012245 39 1 -0.000008270 -0.000010605 0.000009948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242542 RMS 0.000049929 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000018462 Current lowest Hessian eigenvalue = 0.0000196005 Pt130 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.907890 -1.408341 -0.642375 2 16 0 1.258556 -0.022736 -1.586192 3 7 0 -0.420157 -0.030792 -1.343229 4 6 0 -0.938084 -0.719340 -0.395021 5 6 0 -2.369173 -0.699152 -0.126062 6 13 0 1.144101 2.457401 0.453089 7 8 0 1.770475 1.214502 -0.845878 8 6 0 1.817418 -2.661844 -1.240866 9 6 0 2.304818 -3.767799 -0.560305 10 6 0 2.881719 -3.608897 0.695985 11 6 0 2.974800 -2.349080 1.274209 12 6 0 2.487631 -1.232955 0.605278 13 6 0 -2.842254 -1.379487 0.997851 14 6 0 -4.197787 -1.372614 1.291949 15 6 0 -5.078669 -0.685662 0.465922 16 6 0 -4.609882 -0.000441 -0.653548 17 6 0 -3.259302 -0.004509 -0.951521 18 6 0 2.762571 3.348761 1.057653 19 8 0 -0.136003 3.363597 -0.247320 20 6 0 -0.047245 0.452634 2.448270 21 7 0 0.415256 1.229250 1.704256 22 6 0 -1.487347 3.087492 -0.444004 23 1 0 -0.336649 -1.356402 0.258626 24 1 0 1.370721 -2.774110 -2.223626 25 1 0 2.240169 -4.750062 -1.012438 26 1 0 3.265773 -4.473900 1.223918 27 1 0 3.425175 -2.228613 2.251766 28 1 0 2.550732 -0.248900 1.048881 29 1 0 -2.140842 -1.883878 1.653250 30 1 0 -4.565005 -1.891994 2.168713 31 1 0 -6.138170 -0.677566 0.695936 32 1 0 -5.302175 0.538952 -1.288882 33 1 0 -2.874124 0.523891 -1.814786 34 1 0 2.551006 4.059460 1.863178 35 1 0 3.239952 3.910331 0.248259 36 1 0 3.503314 2.637481 1.439438 37 1 0 -1.886427 2.378984 0.298059 38 1 0 -1.663372 2.654855 -1.439354 39 1 0 -2.073984 4.011195 -0.372029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797868 0.000000 3 N 2.794395 1.696224 0.000000 4 C 2.938618 2.594104 1.281189 0.000000 5 C 4.366096 3.968618 2.393086 1.456283 0.000000 6 Al 4.089911 3.212918 3.444527 3.891846 4.758396 7 O 2.634312 1.529994 2.568459 3.358468 4.617021 8 C 1.391994 2.719645 3.455381 3.475855 4.756310 9 C 2.394020 4.021518 4.690808 4.453856 5.608150 10 C 2.753542 4.550115 5.278600 4.912304 6.059228 11 C 2.386751 4.066850 4.873518 4.555551 5.765507 12 C 1.386901 2.788870 3.700961 3.605540 4.940480 13 C 5.025440 5.033358 3.628524 2.449847 1.396368 14 C 6.404856 6.314867 4.797409 3.728042 2.410008 15 C 7.110738 6.694107 5.040200 4.229279 2.773445 16 C 6.668108 5.942129 4.246219 3.750434 2.405664 17 C 5.363413 4.562256 2.866159 2.491732 1.398657 18 C 5.123533 4.540811 5.226411 5.688106 6.642407 19 O 5.206242 3.899310 3.578217 4.163594 4.637637 20 C 4.103397 4.267080 3.840343 3.201783 3.653101 21 N 3.832951 3.620175 3.401880 3.167884 3.849914 22 C 5.637331 4.303265 3.416313 3.846564 3.900945 23 H 2.419185 2.779693 2.080902 1.093081 2.170511 24 H 2.157366 2.826475 3.392364 3.591164 4.763615 25 H 3.378528 4.862136 5.427547 5.170030 6.200126 26 H 3.837257 5.633693 6.318032 5.864307 6.915474 27 H 3.369132 4.928494 5.704471 5.321787 6.447308 28 H 2.148929 2.943549 3.820465 3.804997 5.078256 29 H 4.678489 5.051113 3.920915 2.645409 2.149806 30 H 7.073507 7.176858 5.742610 4.593735 3.392719 31 H 8.189274 7.768428 6.105095 5.313458 3.857654 32 H 7.496330 6.591440 4.915451 4.628993 3.389330 33 H 5.289209 4.174937 2.559686 2.703628 2.145366 34 H 6.048821 5.498445 5.986570 6.333256 7.128086 35 H 5.554807 4.770760 5.609072 6.269261 7.269781 36 H 4.821617 4.611955 5.500595 5.861698 6.933254 37 H 5.442893 4.382873 3.263555 3.313506 3.144494 38 H 5.467966 3.965944 2.961000 3.605810 3.670456 39 H 6.730512 5.371463 4.473929 4.865055 4.725992 6 7 8 9 10 6 Al 0.000000 7 O 1.903801 0.000000 8 C 5.434106 3.896700 0.000000 9 C 6.413061 5.019003 1.387032 0.000000 10 C 6.314926 5.184340 2.404378 1.391520 0.000000 11 C 5.208451 4.317903 2.786208 2.413935 1.389297 12 C 3.930263 2.934316 2.428817 2.795968 2.410111 13 C 5.559631 5.604050 5.326241 5.884236 6.150225 14 C 6.626346 6.847161 6.652815 7.172978 7.448190 15 C 6.971504 7.227877 7.373902 8.066510 8.483278 16 C 6.354050 6.497848 6.981275 7.874945 8.424149 17 C 5.236782 5.176466 5.737442 6.728657 7.308764 18 C 1.944085 3.027003 6.504143 7.312507 6.968071 19 O 1.717682 2.934542 6.411624 7.544029 7.655857 20 C 3.069062 3.838744 5.175583 5.691728 5.305221 21 N 1.898680 2.887909 5.077441 5.802514 5.523379 22 C 2.850668 3.779285 6.679171 7.835116 8.076505 23 H 4.095794 3.502776 2.931323 3.669173 3.952582 24 H 5.880890 4.238751 1.085338 2.150952 3.391771 25 H 7.436172 5.985346 2.142791 1.083256 2.152336 26 H 7.289623 6.235213 3.384735 2.146034 1.083716 27 H 5.513371 4.918177 3.869244 3.395886 2.149648 28 H 3.107675 2.518027 3.406316 3.877190 3.394653 29 H 5.574759 5.580681 4.964772 5.311579 5.396125 30 H 7.379328 7.673094 7.276896 7.626312 7.782697 31 H 7.932116 8.276701 8.424960 9.078091 9.484256 32 H 6.947617 7.118637 7.806152 8.771845 9.387251 33 H 5.002784 4.794583 5.699900 6.842058 7.517555 34 H 2.556232 4.005246 7.439701 8.197552 7.763724 35 H 2.558428 3.259447 6.887276 7.777013 7.541060 36 H 2.563436 3.201605 6.173258 6.816376 6.321103 37 H 3.035503 4.004689 6.441793 7.489076 7.664742 38 H 3.391494 3.770694 6.357876 7.600641 8.028207 39 H 3.667583 4.777645 7.773503 8.928724 9.152347 11 12 13 14 15 11 C 0.000000 12 C 1.389438 0.000000 13 C 5.903779 5.346332 0.000000 14 C 7.238771 6.722041 1.387086 0.000000 15 C 8.263090 7.587348 2.401227 1.389309 0.000000 16 C 8.170665 7.312895 2.784492 2.416122 1.393737 17 C 7.022458 6.079469 2.421681 2.790272 2.404830 18 C 5.705904 4.612197 7.333074 8.413849 8.838086 19 O 6.680332 5.360846 5.600990 6.426440 6.429242 20 C 4.284948 3.558571 3.643138 4.679274 5.526360 21 N 4.420481 3.400727 4.232716 5.312236 5.948409 22 C 7.240119 5.963866 4.885551 5.500233 5.287934 23 H 3.603126 2.848151 2.612479 3.997050 4.793707 24 H 3.871507 3.409595 5.483799 6.732884 7.293141 25 H 3.396049 3.879211 6.421297 7.626573 8.501193 26 H 2.145239 3.389977 6.850875 8.082532 9.195380 27 H 1.083036 2.140385 6.447790 7.730688 8.825265 28 H 2.154383 1.081264 5.510457 6.845752 7.664096 29 H 5.150716 4.790064 1.084407 2.150105 3.387669 30 H 7.606426 7.253849 2.145099 1.083199 2.149090 31 H 9.283027 8.644138 3.383328 2.145557 1.084212 32 H 9.133372 8.210273 3.867915 3.396241 2.151504 33 H 7.211503 6.139351 3.396290 3.873063 3.394800 34 H 6.449486 5.440219 7.708319 8.682162 9.092879 35 H 6.348473 5.210263 8.095510 9.182524 9.506313 36 H 5.017212 4.087507 7.523115 8.683868 9.254267 37 H 6.851203 5.680921 3.940738 4.517155 4.428391 38 H 7.342713 6.043708 4.858564 5.486691 5.143285 39 H 8.285737 7.018873 5.614825 6.022023 5.638330 16 17 18 19 20 16 C 0.000000 17 C 1.383066 0.000000 18 C 8.276378 7.179426 0.000000 19 O 5.612251 4.647046 3.178822 0.000000 20 C 5.535722 4.699454 4.268072 3.968349 0.000000 21 N 5.685367 4.698690 3.228051 2.944142 1.170725 22 C 4.396529 3.599704 4.514979 1.393215 4.169127 23 H 4.575065 3.440054 5.690533 4.751276 2.854979 24 H 6.776872 5.543109 7.084743 6.621740 5.852274 25 H 8.343315 7.264170 8.375507 8.488996 6.654081 26 H 9.250008 8.202718 7.840592 8.669658 6.061836 27 H 8.829935 7.738858 5.742129 7.085212 4.391514 28 H 7.364401 6.149621 3.603903 4.684956 3.033138 29 H 3.868438 3.401149 7.195742 5.930222 3.236432 30 H 3.397815 3.873411 9.077078 7.285225 5.097606 31 H 2.148318 3.384524 9.775753 7.297037 6.437965 32 H 1.083450 2.140676 8.856714 5.979365 6.448880 33 H 2.153196 1.082957 6.928429 4.244783 5.115659 34 H 8.607847 7.628765 1.094862 3.486896 4.483574 35 H 8.816308 7.681520 1.094701 3.455660 5.253702 36 H 8.784258 7.643937 1.095619 4.076399 4.289262 37 H 3.739576 3.021138 4.809431 2.081078 3.422984 38 H 4.043515 3.139617 5.128890 2.063035 4.751343 39 H 4.754288 4.226899 5.086755 2.047122 4.972436 21 22 23 24 25 21 N 0.000000 22 C 3.418769 0.000000 23 H 3.056272 4.643919 0.000000 24 H 5.689293 6.759732 3.329651 0.000000 25 H 6.816370 8.697398 4.446630 2.475339 0.000000 26 H 6.393910 9.085634 4.860866 4.285564 2.475765 27 H 4.616946 7.724054 4.345651 4.954542 4.291500 28 H 2.678563 5.446678 3.191870 4.298652 4.960438 29 H 4.028374 5.435075 2.340582 5.306011 5.874875 30 H 5.895836 6.410425 4.670577 7.436639 8.037329 31 H 6.899279 6.091411 5.857449 8.324830 9.471026 32 H 6.490332 4.664953 5.535666 7.508506 9.216129 33 H 4.868388 3.220907 3.778005 5.390980 7.390151 34 H 3.549193 4.751432 6.343870 8.049391 9.272187 35 H 4.157767 4.848056 6.366369 7.367902 8.808594 36 H 3.404313 5.353183 5.664868 6.873958 7.885621 37 H 2.932068 1.100866 4.044314 6.597141 8.340832 38 H 4.029308 1.099491 4.553406 6.268529 8.381687 39 H 4.271591 1.096609 5.676897 7.831652 9.786811 26 27 28 29 30 26 H 0.000000 27 H 2.474509 0.000000 28 H 4.288653 2.476054 0.000000 29 H 6.010326 5.608709 5.004926 0.000000 30 H 8.299394 7.997699 7.388335 2.478373 0.000000 31 H 10.155051 9.812438 8.706627 4.283722 2.473612 32 H 10.239755 9.816428 8.231282 4.951795 4.290441 33 H 8.479974 7.987133 6.182787 4.285129 4.956192 34 H 8.587070 6.360426 4.384637 7.575009 9.281744 35 H 8.440847 6.460261 4.291296 8.031176 9.913247 36 H 7.118610 4.934050 3.064497 7.234977 9.281474 37 H 8.623479 7.297947 5.211323 4.480319 5.377302 38 H 9.066897 7.960272 5.690499 5.512919 6.489334 39 H 10.151694 8.721253 6.446348 6.233627 6.892619 31 32 33 34 35 31 H 0.000000 32 H 2.473522 0.000000 33 H 4.289665 2.484398 0.000000 34 H 9.965122 9.165256 7.447127 0.000000 35 H 10.449803 9.311119 7.287390 1.762058 0.000000 36 H 10.222552 9.454322 7.465183 1.763085 1.763070 37 H 5.251488 4.191830 2.980105 4.996439 5.350445 38 H 5.973970 4.211956 2.479491 5.535396 5.335432 39 H 6.296240 4.828904 3.857857 5.137024 5.350967 36 37 38 39 36 H 0.000000 37 H 5.515331 0.000000 38 H 5.914591 1.773263 0.000000 39 H 6.022853 1.774348 1.774104 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2909303 0.2147781 0.1531541 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2055.8304538000 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2055.7983332023 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46871820 A.U. after 6 cycles Convg = 0.5885D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13593577D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012140 -0.000011313 -0.000014618 2 16 0.000080653 0.000006830 -0.000023079 3 7 0.000027743 -0.000014404 -0.000055761 4 6 0.000020096 0.000032612 -0.000006450 5 6 0.000019286 0.000040208 -0.000021732 6 13 -0.000072209 -0.000052670 0.000046879 7 8 0.000013140 -0.000011965 0.000034029 8 6 -0.000024290 -0.000011655 -0.000007409 9 6 -0.000035833 -0.000018523 -0.000010190 10 6 -0.000012209 -0.000024393 -0.000019985 11 6 0.000023952 -0.000024352 -0.000027799 12 6 0.000036735 -0.000016742 -0.000025812 13 6 0.000016965 0.000193042 0.000065891 14 6 0.000028255 0.000222902 0.000071669 15 6 0.000018690 0.000101399 -0.000026088 16 6 0.000010795 -0.000060005 -0.000119627 17 6 0.000008084 -0.000083829 -0.000116570 18 6 -0.000063919 0.000049534 -0.000001671 19 8 -0.000110075 -0.000117818 0.000039662 20 6 0.000070071 -0.000043260 0.000054278 21 7 0.000031946 -0.000051647 0.000050405 22 6 -0.000085385 -0.000114794 0.000097870 23 1 0.000002947 0.000004401 0.000003847 24 1 -0.000003528 -0.000000591 0.000000175 25 1 -0.000005185 -0.000001341 -0.000000202 26 1 -0.000001803 -0.000002424 -0.000001747 27 1 0.000003282 -0.000002372 -0.000002950 28 1 0.000005209 -0.000001396 -0.000002961 29 1 0.000012929 0.000017645 0.000022098 30 1 0.000003264 0.000028816 0.000013056 31 1 0.000002058 0.000010221 -0.000002435 32 1 0.000000629 -0.000014243 -0.000016410 33 1 0.000002251 -0.000014433 -0.000022182 34 1 -0.000007033 0.000003347 -0.000000322 35 1 -0.000007892 0.000005148 -0.000000429 36 1 -0.000002666 0.000007046 -0.000000457 37 1 -0.000002601 -0.000007941 0.000008140 38 1 -0.000009762 -0.000009875 0.000009473 39 1 -0.000006729 -0.000011166 0.000009411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222902 RMS 0.000047784 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000196 Magnitude of corrector gradient = 0.0005156711 Magnitude of analytic gradient = 0.0005168606 Magnitude of difference = 0.0000248046 Angle between gradients (degrees)= 2.7499 Pt130 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.907886 -1.408340 -0.642379 2 16 0 1.258553 -0.022731 -1.586184 3 7 0 -0.420159 -0.030787 -1.343209 4 6 0 -0.938099 -0.719399 -0.395053 5 6 0 -2.369192 -0.699206 -0.126110 6 13 0 1.144110 2.457407 0.453101 7 8 0 1.770475 1.214500 -0.845867 8 6 0 1.817397 -2.661843 -1.240867 9 6 0 2.304791 -3.767801 -0.560307 10 6 0 2.881707 -3.608900 0.695976 11 6 0 2.974803 -2.349083 1.274198 12 6 0 2.487634 -1.232956 0.605270 13 6 0 -2.842296 -1.379551 0.997789 14 6 0 -4.197825 -1.372616 1.291898 15 6 0 -5.078689 -0.685619 0.465889 16 6 0 -4.609884 -0.000418 -0.653578 17 6 0 -3.259304 -0.004520 -0.951553 18 6 0 2.762589 3.348758 1.057655 19 8 0 -0.135995 3.363594 -0.247312 20 6 0 -0.047132 0.452741 2.448439 21 7 0 0.415285 1.229284 1.704297 22 6 0 -1.487336 3.087474 -0.443978 23 1 0 -0.336672 -1.356506 0.258563 24 1 0 1.370694 -2.774106 -2.223624 25 1 0 2.240132 -4.750064 -1.012437 26 1 0 3.265760 -4.473904 1.223908 27 1 0 3.425184 -2.228617 2.251752 28 1 0 2.550739 -0.248901 1.048872 29 1 0 -2.140888 -1.883982 1.653198 30 1 0 -4.565054 -1.891985 2.168665 31 1 0 -6.138187 -0.677485 0.695912 32 1 0 -5.302162 0.538992 -1.288910 33 1 0 -2.874112 0.523874 -1.814828 34 1 0 2.551038 4.059448 1.863190 35 1 0 3.239977 3.910327 0.248266 36 1 0 3.503324 2.637464 1.439431 37 1 0 -1.886387 2.378917 0.298048 38 1 0 -1.663370 2.654897 -1.439352 39 1 0 -2.073985 4.011163 -0.371938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797864 0.000000 3 N 2.794389 1.696224 0.000000 4 C 2.938613 2.594112 1.281189 0.000000 5 C 4.366097 3.968623 2.393082 1.456285 0.000000 6 Al 4.089918 3.212921 3.444528 3.891922 4.758464 7 O 2.634308 1.529992 2.568457 3.358508 4.617052 8 C 1.391993 2.719644 3.455371 3.475809 4.756276 9 C 2.394018 4.021516 4.690795 4.453808 5.608112 10 C 2.753540 4.550109 5.278587 4.912278 6.059215 11 C 2.386750 4.066843 4.873508 4.555554 5.765522 12 C 1.386901 2.788863 3.700951 3.605556 4.940503 13 C 5.025456 5.033372 3.628523 2.449852 1.396368 14 C 6.404874 6.314871 4.797400 3.728043 2.410005 15 C 7.110754 6.694106 5.040192 4.229284 2.773449 16 C 6.668110 5.942121 4.246210 3.750436 2.405665 17 C 5.363409 4.562249 2.866152 2.491734 1.398658 18 C 5.123535 4.540808 5.226409 5.688176 6.642476 19 O 5.206235 3.899300 3.578207 4.163656 4.637694 20 C 4.103520 4.267209 3.840513 3.202059 3.653389 21 N 3.832990 3.620208 3.401917 3.168010 3.850036 22 C 5.637308 4.303244 3.416289 3.846600 3.900981 23 H 2.419179 2.779710 2.080906 1.093084 2.170519 24 H 2.157366 2.826477 3.392357 3.591103 4.763562 25 H 3.378527 4.862136 5.427535 5.169969 6.200072 26 H 3.837255 5.633688 6.318019 5.864279 6.915459 27 H 3.369130 4.928486 5.704460 5.321800 6.447335 28 H 2.148927 2.943538 3.820453 3.805034 5.078295 29 H 4.678513 5.051143 3.920930 2.645428 2.149827 30 H 7.073530 7.176865 5.742601 4.593736 3.392716 31 H 8.189290 7.768425 6.105086 5.313462 3.857657 32 H 7.496326 6.591425 4.915440 4.628993 3.389329 33 H 5.289197 4.174922 2.559680 2.703633 2.145375 34 H 6.048820 5.498443 5.986570 6.333334 7.128167 35 H 5.554812 4.770765 5.609079 6.269334 7.269851 36 H 4.821606 4.611938 5.500578 5.861749 6.933305 37 H 5.442815 4.382795 3.263468 3.313488 3.144495 38 H 5.467992 3.965965 2.961033 3.605891 3.670530 39 H 6.730487 5.371453 4.473910 4.865079 4.726009 6 7 8 9 10 6 Al 0.000000 7 O 1.903804 0.000000 8 C 5.434111 3.896699 0.000000 9 C 6.413064 5.019000 1.387032 0.000000 10 C 6.314927 5.184332 2.404378 1.391520 0.000000 11 C 5.208453 4.317893 2.786209 2.413935 1.389297 12 C 3.930266 2.934306 2.428818 2.795968 2.410110 13 C 5.559708 5.604090 5.326217 5.884208 6.150227 14 C 6.626380 6.847175 6.652811 7.172976 7.448211 15 C 6.971513 7.227877 7.373905 8.066517 8.483302 16 C 6.354060 6.497844 6.981263 7.874935 8.424154 17 C 5.236812 5.176472 5.737418 6.728634 7.308756 18 C 1.944085 3.027002 6.504146 7.312509 6.968070 19 O 1.717680 2.934536 6.411613 7.544017 7.655847 20 C 3.069057 3.838805 5.175721 5.691843 5.305295 21 N 1.898674 2.887922 5.077478 5.802545 5.523402 22 C 2.850656 3.779270 6.679142 7.835084 8.076475 23 H 4.095911 3.502843 2.931247 3.669090 3.952540 24 H 5.880895 4.238752 1.085338 2.150952 3.391771 25 H 7.436175 5.985344 2.142791 1.083256 2.152335 26 H 7.289623 6.235205 3.384736 2.146034 1.083716 27 H 5.513371 4.918166 3.869245 3.395886 2.149648 28 H 3.107675 2.518012 3.406316 3.877190 3.394653 29 H 5.574863 5.580742 4.964746 5.311538 5.396116 30 H 7.379357 7.673107 7.276900 7.626319 7.782728 31 H 7.932109 8.276692 8.424970 9.078107 9.484286 32 H 6.947614 7.118624 7.806137 8.771834 9.387252 33 H 5.002815 4.794585 5.699867 6.842028 7.517540 34 H 2.556234 4.005246 7.439701 8.197548 7.763716 35 H 2.558436 3.259455 6.887284 7.777018 7.541060 36 H 2.563427 3.201589 6.173249 6.816366 6.321091 37 H 3.035476 4.004628 6.441703 7.488985 7.664660 38 H 3.391508 3.770711 6.357897 7.600662 8.028231 39 H 3.667559 4.777637 7.773475 8.928687 9.152305 11 12 13 14 15 11 C 0.000000 12 C 1.389438 0.000000 13 C 5.903815 5.346374 0.000000 14 C 7.238811 6.722077 1.387086 0.000000 15 C 8.263123 7.587374 2.401232 1.389308 0.000000 16 C 8.170680 7.312907 2.784491 2.416112 1.393731 17 C 7.022466 6.079478 2.421681 2.790265 2.404828 18 C 5.705902 4.612196 7.333158 8.413893 8.838100 19 O 6.680325 5.360840 5.601050 6.426454 6.429230 20 C 4.284992 3.558636 3.643435 4.679505 5.526566 21 N 4.420501 3.400753 4.232848 5.312319 5.948466 22 C 7.240094 5.963843 4.885582 5.500219 5.287901 23 H 3.603136 2.848188 2.612496 3.997066 4.793725 24 H 3.871508 3.409595 5.483755 6.732865 7.293134 25 H 3.396049 3.879211 6.421249 7.626559 8.501194 26 H 2.145238 3.389975 6.850876 8.082556 9.195408 27 H 1.083036 2.140384 6.447840 7.730739 8.825305 28 H 2.154384 1.081263 5.510517 6.845795 7.664122 29 H 5.150752 4.790115 1.084429 2.150122 3.387691 30 H 7.606474 7.253891 2.145096 1.083200 2.149089 31 H 9.283062 8.644164 3.383331 2.145557 1.084211 32 H 9.133381 8.210277 3.867912 3.396229 2.151495 33 H 7.211503 6.139352 3.396299 3.873065 3.394805 34 H 6.449477 5.440213 7.708415 8.682214 9.092900 35 H 6.348470 5.210263 8.095593 9.182568 9.506328 36 H 5.017199 4.087493 7.523186 8.683904 9.254275 37 H 6.851133 5.680852 3.940746 4.517132 4.428357 38 H 7.342739 6.043733 4.858630 5.486715 5.143286 39 H 8.285696 7.018839 5.614824 6.021970 5.638259 16 17 18 19 20 16 C 0.000000 17 C 1.383066 0.000000 18 C 8.276391 7.179456 0.000000 19 O 5.612246 4.647065 3.178828 0.000000 20 C 5.535934 4.699690 4.267988 3.968379 0.000000 21 N 5.685425 4.698768 3.228026 2.944141 1.170724 22 C 4.396511 3.599713 4.514978 1.393212 4.169182 23 H 4.575075 3.440062 5.690648 4.751371 2.855305 24 H 6.776850 5.543072 7.084746 6.621728 5.852431 25 H 8.343299 7.264138 8.375509 8.488984 6.654203 26 H 9.250016 8.202712 7.840590 8.669648 6.061894 27 H 8.829956 7.738873 5.742126 7.085206 4.391508 28 H 7.364414 6.149636 3.603901 4.684950 3.033154 29 H 3.868459 3.401170 7.195854 5.930311 3.236742 30 H 3.397807 3.873405 9.077118 7.285233 5.097806 31 H 2.148315 3.384522 9.775751 7.297006 6.438145 32 H 1.083448 2.140674 8.856713 5.979346 6.449074 33 H 2.153203 1.082967 6.928457 4.244808 5.115889 34 H 8.607870 7.628807 1.094861 3.486915 4.483451 35 H 8.816324 7.681553 1.094701 3.455677 5.253641 36 H 8.784261 7.643953 1.095619 4.076397 4.289154 37 H 3.739554 3.021122 4.809425 2.081076 3.423039 38 H 4.043523 3.139658 5.128898 2.063028 4.751487 39 H 4.754249 4.226896 5.086744 2.047116 4.972427 21 22 23 24 25 21 N 0.000000 22 C 3.418760 0.000000 23 H 3.056452 4.643979 0.000000 24 H 5.689333 6.759703 3.329556 0.000000 25 H 6.816400 8.697365 4.446526 2.475340 0.000000 26 H 6.393929 9.085603 4.860821 4.285565 2.475765 27 H 4.616955 7.724029 4.345681 4.954542 4.291500 28 H 2.678578 5.446654 3.191946 4.298651 4.960438 29 H 4.028530 5.435131 2.340605 5.305966 5.874808 30 H 5.895908 6.410402 4.670593 7.436628 8.037324 31 H 6.899319 6.091361 5.857467 8.324831 9.471040 32 H 6.490377 4.664930 5.535673 7.508483 9.216114 33 H 4.868467 3.220934 3.778013 5.390934 7.390112 34 H 3.549157 4.751444 6.343993 8.049392 9.272183 35 H 4.157752 4.848069 6.366479 7.367911 8.808600 36 H 3.404278 5.353169 5.664964 6.873949 7.885612 37 H 2.932045 1.100862 4.044324 6.597049 8.340737 38 H 4.029355 1.099490 4.553503 6.268548 8.381708 39 H 4.271542 1.096608 5.676941 7.831631 9.786774 26 27 28 29 30 26 H 0.000000 27 H 2.474509 0.000000 28 H 4.288653 2.476055 0.000000 29 H 6.010310 5.608761 5.005004 0.000000 30 H 8.299429 7.997757 7.388381 2.478377 0.000000 31 H 10.155088 9.812478 8.706647 4.283741 2.473613 32 H 10.239759 9.816441 8.231285 4.951814 4.290431 33 H 8.479960 7.987140 6.182796 4.285160 4.956195 34 H 8.587059 6.360414 4.384630 7.575132 9.281790 35 H 8.440845 6.460255 4.291293 8.031286 9.913287 36 H 7.118597 4.934036 3.064482 7.235074 9.281508 37 H 8.623398 7.297884 5.211262 4.480347 5.377273 38 H 9.066922 7.960297 5.690519 5.513013 6.489352 39 H 10.151648 8.721208 6.446311 6.233650 6.892550 31 32 33 34 35 31 H 0.000000 32 H 2.473514 0.000000 33 H 4.289670 2.484401 0.000000 34 H 9.965124 9.165266 7.447170 0.000000 35 H 10.449802 9.311120 7.287421 1.762059 0.000000 36 H 10.222546 9.454312 7.465196 1.763082 1.763068 37 H 5.251447 4.191811 2.980105 4.996458 5.350449 38 H 5.973953 4.211947 2.479543 5.535411 5.335445 39 H 6.296147 4.828865 3.857890 5.137019 5.350982 36 37 38 39 36 H 0.000000 37 H 5.515304 0.000000 38 H 5.914593 1.773262 0.000000 39 H 6.022830 1.774346 1.774101 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2909276 0.2147769 0.1531534 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2055.8251118224 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2055.7929916422 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46871820 A.U. after 5 cycles Convg = 0.3875D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13593642D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012184 -0.000011272 -0.000014498 2 16 0.000079976 0.000006404 -0.000023231 3 7 0.000027035 -0.000015821 -0.000054549 4 6 0.000020995 0.000034371 -0.000006667 5 6 0.000020078 0.000040873 -0.000020895 6 13 -0.000071532 -0.000052627 0.000047072 7 8 0.000013103 -0.000011709 0.000034267 8 6 -0.000023794 -0.000011940 -0.000007453 9 6 -0.000035294 -0.000018427 -0.000010286 10 6 -0.000012148 -0.000024583 -0.000019883 11 6 0.000023653 -0.000024265 -0.000027380 12 6 0.000036538 -0.000016947 -0.000025570 13 6 0.000026352 0.000190025 0.000074570 14 6 0.000027922 0.000220241 0.000075285 15 6 0.000018780 0.000098294 -0.000024041 16 6 0.000011779 -0.000057312 -0.000122723 17 6 0.000011047 -0.000083030 -0.000122326 18 6 -0.000063445 0.000049009 -0.000001808 19 8 -0.000108296 -0.000117485 0.000040113 20 6 0.000067079 -0.000047524 0.000053674 21 7 0.000033758 -0.000050175 0.000048855 22 6 -0.000085747 -0.000112728 0.000095353 23 1 0.000002092 0.000006064 0.000003338 24 1 -0.000003609 -0.000000636 0.000000151 25 1 -0.000005347 -0.000001515 -0.000000300 26 1 -0.000001903 -0.000002524 -0.000001821 27 1 0.000003417 -0.000002436 -0.000002921 28 1 0.000005431 -0.000001223 -0.000002831 29 1 0.000003800 0.000024249 0.000012935 30 1 0.000003188 0.000028970 0.000012248 31 1 0.000001912 0.000010328 -0.000002194 32 1 0.000000149 -0.000012933 -0.000017228 33 1 0.000000190 -0.000016945 -0.000016440 34 1 -0.000007352 0.000003794 -0.000000230 35 1 -0.000007964 0.000005578 -0.000000798 36 1 -0.000002397 0.000006795 -0.000000309 37 1 -0.000003271 -0.000009236 0.000009807 38 1 -0.000010570 -0.000010840 0.000009112 39 1 -0.000007788 -0.000010863 0.000009603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220241 RMS 0.000047664 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000069 Magnitude of corrector gradient = 0.0005146825 Magnitude of analytic gradient = 0.0005155674 Magnitude of difference = 0.0000059639 Angle between gradients (degrees)= 0.6560 Pt130 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 89 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17236 NET REACTION COORDINATE UP TO THIS POINT = 15.33894 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.908480 -1.408882 -0.643082 2 16 0 1.260016 -0.022617 -1.586617 3 7 0 -0.419045 -0.031506 -1.345420 4 6 0 -0.937012 -0.717679 -0.395442 5 6 0 -2.368211 -0.697137 -0.127110 6 13 0 1.142555 2.456253 0.454117 7 8 0 1.770950 1.214072 -0.844626 8 6 0 1.816254 -2.662423 -1.241233 9 6 0 2.303094 -3.768693 -0.560806 10 6 0 2.881128 -3.610093 0.695015 11 6 0 2.975947 -2.350253 1.272872 12 6 0 2.489401 -1.233780 0.604033 13 6 0 -2.840958 -1.370211 1.001397 14 6 0 -4.196470 -1.361734 1.295563 15 6 0 -5.077723 -0.680907 0.464790 16 6 0 -4.609315 -0.003322 -0.659548 17 6 0 -3.258727 -0.008644 -0.957402 18 6 0 2.759493 3.351127 1.057578 19 8 0 -0.139936 3.359307 -0.245849 20 6 0 -0.043980 0.450313 2.451038 21 7 0 0.416693 1.227242 1.706227 22 6 0 -1.491498 3.081981 -0.439370 23 1 0 -0.335596 -1.352618 0.260282 24 1 0 1.368610 -2.774488 -2.223584 25 1 0 2.237068 -4.750998 -1.012649 26 1 0 3.264682 -4.475371 1.222858 27 1 0 3.427147 -2.230014 2.250076 28 1 0 2.553889 -0.249641 1.047255 29 1 0 -2.139303 -1.869754 1.660322 30 1 0 -4.563412 -1.875202 2.175971 31 1 0 -6.137216 -0.671677 0.694797 32 1 0 -5.301950 0.531158 -1.298715 33 1 0 -2.873867 0.513976 -1.824388 34 1 0 2.546785 4.061580 1.863022 35 1 0 3.235350 3.913487 0.247835 36 1 0 3.501857 2.641461 1.439230 37 1 0 -1.888391 2.373478 0.303866 38 1 0 -1.669302 2.648762 -1.434119 39 1 0 -2.078756 4.005222 -0.366525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797915 0.000000 3 N 2.794247 1.696319 0.000000 4 C 2.938692 2.594020 1.281242 0.000000 5 C 4.366108 3.968522 2.393030 1.456281 0.000000 6 Al 4.090203 3.212972 3.444688 3.888469 4.754701 7 O 2.634278 1.530033 2.568722 3.356558 4.615214 8 C 1.391997 2.719792 3.453859 3.475323 4.755352 9 C 2.393991 4.021614 4.689586 4.453573 5.607462 10 C 2.753520 4.550147 5.278333 4.912571 6.059436 11 C 2.386743 4.066816 4.874219 4.556295 5.766522 12 C 1.386876 2.788772 3.702011 3.606330 4.941554 13 C 5.026228 5.033072 3.628408 2.449891 1.396441 14 C 6.405543 6.314542 4.797212 3.728052 2.410024 15 C 7.110863 6.693919 5.040027 4.229284 2.773457 16 C 6.667647 5.942127 4.246125 3.750449 2.405705 17 C 5.362788 4.562361 2.866160 2.491764 1.398723 18 C 5.125832 4.541183 5.226825 5.686000 6.639675 19 O 5.204750 3.898067 3.575551 4.156864 4.629692 20 C 4.103935 4.269277 3.845245 3.203772 3.655891 21 N 3.833253 3.621624 3.405209 3.167372 3.849682 22 C 5.636417 4.304129 3.415389 3.840156 3.892026 23 H 2.419733 2.779553 2.081004 1.093079 2.170542 24 H 2.157388 2.826714 3.389813 3.590050 4.761767 25 H 3.378504 4.862269 5.425798 5.169468 6.198917 26 H 3.837234 5.633725 6.317739 5.864587 6.915703 27 H 3.369120 4.928415 5.705631 5.322763 6.448791 28 H 2.148867 2.943285 3.822409 3.806156 5.080006 29 H 4.680023 5.050732 3.920833 2.645552 2.149964 30 H 7.074595 7.176451 5.742402 4.593778 3.392775 31 H 8.189421 7.768215 6.104899 5.313460 3.857665 32 H 7.495593 6.591581 4.915438 4.629058 3.389423 33 H 5.288072 4.175339 2.559905 2.703751 2.145515 34 H 6.050946 5.498768 5.986952 6.330783 7.124830 35 H 5.557152 4.770752 5.608567 6.266586 7.266247 36 H 4.824951 4.612907 5.502044 5.861177 6.932342 37 H 5.442351 4.384936 3.265435 3.308988 3.137618 38 H 5.467242 3.967420 2.958859 3.598336 3.659479 39 H 6.729566 5.372105 4.473036 4.859034 4.717339 6 7 8 9 10 6 Al 0.000000 7 O 1.903846 0.000000 8 C 5.434053 3.896994 0.000000 9 C 6.413023 5.019130 1.387020 0.000000 10 C 6.315158 5.184164 2.404390 1.391533 0.000000 11 C 5.209049 4.317433 2.786227 2.413934 1.389283 12 C 3.931007 2.933728 2.428818 2.795951 2.410102 13 C 5.550651 5.599644 5.328117 5.886804 6.152496 14 C 6.617420 6.842900 6.654321 7.175228 7.450381 15 C 6.966617 7.225637 7.373185 8.066147 8.483894 16 C 6.354036 6.498005 6.978332 7.872049 8.423205 17 C 5.238262 5.177392 5.733981 6.725258 7.307444 18 C 1.944081 3.026979 6.506690 7.315689 6.971717 19 O 1.717627 2.934630 6.409267 7.541616 7.654057 20 C 3.069096 3.839101 5.175178 5.690340 5.303468 21 N 1.898716 2.888085 5.076986 5.801492 5.522301 22 C 2.850980 3.781121 6.677004 7.832330 8.074066 23 H 4.090233 3.499465 2.932677 3.670733 3.953796 24 H 5.880632 4.239340 1.085337 2.150937 3.391779 25 H 7.435982 5.985612 2.142774 1.083257 2.152346 26 H 7.289842 6.235021 3.384740 2.146044 1.083715 27 H 5.514157 4.917509 3.869263 3.395893 2.149644 28 H 3.108945 2.516876 3.406288 3.877174 3.394671 29 H 5.562361 5.574479 4.969284 5.317355 5.400493 30 H 7.367791 7.667578 7.279914 7.630476 7.786158 31 H 7.926976 8.274355 8.424309 9.077823 9.484979 32 H 6.950544 7.120286 7.801993 8.767549 9.385504 33 H 5.009558 4.798373 5.694455 6.836579 7.515005 34 H 2.556159 4.005194 7.441928 8.200457 7.767277 35 H 2.558490 3.259568 6.890120 7.780674 7.545178 36 H 2.563406 3.201481 6.177162 6.821088 6.326222 37 H 3.035797 4.006748 6.439878 7.486151 7.661882 38 H 3.392497 3.773747 6.355706 7.597784 8.025764 39 H 3.667371 4.779052 7.771340 8.925923 9.149882 11 12 13 14 15 11 C 0.000000 12 C 1.389455 0.000000 13 C 5.905130 5.346890 0.000000 14 C 7.240253 6.722757 1.387091 0.000000 15 C 8.264462 7.588572 2.401293 1.389358 0.000000 16 C 8.171814 7.314536 2.784639 2.416233 1.393795 17 C 7.023419 6.081119 2.421837 2.790353 2.404853 18 C 5.709548 4.615195 7.325247 8.405541 8.833496 19 O 6.679395 5.360238 5.587440 6.412460 6.419507 20 C 4.283831 3.558878 3.638523 4.675662 5.528418 21 N 4.419961 3.401114 4.225617 5.305913 5.947336 22 C 7.238716 5.963391 4.870202 5.483928 5.276158 23 H 3.603739 2.848315 2.612738 3.997279 4.793828 24 H 3.871526 3.409599 5.485705 6.734270 7.291478 25 H 3.396045 3.879195 6.424364 7.629245 8.500273 26 H 2.145226 3.389973 6.853458 8.085098 9.196105 27 H 1.083036 2.140399 6.448844 7.732047 8.827219 28 H 2.154439 1.081265 5.510186 6.845857 7.665948 29 H 5.152357 4.790105 1.084456 2.150133 3.387768 30 H 7.608101 7.254280 2.145108 1.083242 2.149184 31 H 9.284478 8.645387 3.383382 2.145598 1.084211 32 H 9.134504 8.212223 3.868101 3.396381 2.151588 33 H 7.212292 6.141378 3.396514 3.873198 3.394859 34 H 6.453221 5.443269 7.698995 8.672130 9.087319 35 H 6.352357 5.213221 8.087449 9.173747 9.500669 36 H 5.022098 4.091468 7.517746 8.678160 9.251857 37 H 6.849408 5.680446 3.925448 4.501388 4.418936 38 H 7.341409 6.043426 4.843208 5.470084 5.129316 39 H 8.284306 7.018346 5.598879 6.004287 5.625362 16 17 18 19 20 16 C 0.000000 17 C 1.383052 0.000000 18 C 8.276483 7.181028 0.000000 19 O 5.608366 4.645024 3.178942 0.000000 20 C 5.542907 4.707728 4.268010 3.967953 0.000000 21 N 5.689634 4.704364 3.228056 2.943830 1.170718 22 C 4.391851 3.597696 4.514887 1.393226 4.168385 23 H 4.575080 3.440017 5.686869 4.743067 2.852195 24 H 6.772086 5.537631 7.086870 6.618956 5.852080 25 H 8.338949 7.259252 8.378735 8.486176 6.652364 26 H 9.248919 8.201222 7.844527 8.667796 6.059540 27 H 8.832259 7.741015 5.746038 7.084788 4.390132 28 H 7.367859 6.153311 3.606649 4.685437 3.034710 29 H 3.868634 3.401371 7.184643 5.913884 3.224642 30 H 3.397971 3.873534 9.065884 7.268592 5.090083 31 H 2.148356 3.384535 9.770670 7.287044 6.439780 32 H 1.083488 2.140710 8.859526 5.979409 6.458593 33 H 2.153190 1.083011 6.934688 4.249950 5.127531 34 H 8.607936 7.630562 1.094864 3.486975 4.483199 35 H 8.814959 7.681714 1.094702 3.455921 5.253730 36 H 8.785832 7.646724 1.095623 4.076450 4.289271 37 H 3.739087 3.023759 4.809023 2.081140 3.422099 38 H 4.034499 3.132943 5.129921 2.062964 4.750715 39 H 4.749528 4.225232 5.085721 2.047143 4.971554 21 22 23 24 25 21 N 0.000000 22 C 3.418308 0.000000 23 H 3.051618 4.635870 0.000000 24 H 5.688884 6.757356 3.331009 0.000000 25 H 6.815087 8.694045 4.448364 2.475313 0.000000 26 H 6.392533 9.082830 4.862112 4.285563 2.475773 27 H 4.616408 7.722919 4.345957 4.954559 4.291506 28 H 2.680119 5.447469 3.191396 4.298618 4.960422 29 H 4.015794 5.417383 2.341132 5.311188 5.882089 30 H 5.886192 6.391426 4.670908 7.440005 8.042638 31 H 6.898015 6.079390 5.857583 8.323232 9.470210 32 H 6.497467 4.665267 5.535680 7.501936 9.209767 33 H 4.878706 3.228602 3.777941 5.382561 7.382447 34 H 3.548993 4.750616 6.339593 8.051103 9.275071 35 H 4.157842 4.848375 6.362678 7.370321 8.812417 36 H 3.404341 5.353203 5.662917 6.877459 7.890491 37 H 2.931533 1.100864 4.036937 6.595272 8.337313 38 H 4.029127 1.099463 4.545416 6.266083 8.378175 39 H 4.270918 1.096610 5.669034 7.829270 9.783415 26 27 28 29 30 26 H 0.000000 27 H 2.474510 0.000000 28 H 4.288689 2.476133 0.000000 29 H 6.015286 5.609185 5.002666 0.000000 30 H 8.303515 7.998776 7.387315 2.478352 0.000000 31 H 10.155915 9.814497 8.708481 4.283800 2.473703 32 H 10.237716 9.819120 8.235741 4.952032 4.290623 33 H 8.477091 7.989588 6.187890 4.285436 4.956370 34 H 8.590967 6.364669 4.387728 7.561827 9.268129 35 H 8.445382 6.464392 4.293612 8.020467 9.901884 36 H 7.124069 4.939061 3.067696 7.226522 9.273165 37 H 8.620060 7.296219 5.212220 4.461832 5.358338 38 H 9.064049 7.959242 5.691511 5.496677 6.471079 39 H 10.148839 8.720077 6.447018 6.215072 6.871476 31 32 33 34 35 31 H 0.000000 32 H 2.473575 0.000000 33 H 4.289699 2.484394 0.000000 34 H 9.958933 9.168593 7.454257 0.000000 35 H 10.443586 9.312220 7.292003 1.762067 0.000000 36 H 10.219726 9.458157 7.471763 1.763094 1.763094 37 H 5.241975 4.196998 2.993055 4.995142 5.350466 38 H 5.959854 4.206983 2.482055 5.535574 5.337050 39 H 6.282586 4.829811 3.866053 5.135142 5.350287 36 37 38 39 36 H 0.000000 37 H 5.515037 0.000000 38 H 5.915832 1.773238 0.000000 39 H 6.021946 1.774332 1.774090 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2911450 0.2147188 0.1532496 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2056.0052026268 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2055.9730664866 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46874427 A.U. after 9 cycles Convg = 0.9646D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13609298D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 114 vectors produced by pass 0 Test12= 3.68D-10 1.00D-07 XBig12= 1.23D-01 9.71D-02. AX will form 114 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 1 Test12= 3.68D-10 1.00D-07 XBig12= 3.90D-02 3.54D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 2 Test12= 3.68D-10 1.00D-07 XBig12= 7.54D-04 5.51D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 3 Test12= 3.68D-10 1.00D-07 XBig12= 8.18D-06 3.74D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 4 Test12= 3.68D-10 1.00D-07 XBig12= 7.16D-08 2.83D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 67 vectors produced by pass 5 Test12= 3.68D-10 1.00D-07 XBig12= 5.41D-10 2.10D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 6 Test12= 3.68D-10 1.00D-07 XBig12= 3.53D-12 1.68D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 641 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003139 0.000018010 0.000003854 2 16 0.000079979 0.000001892 -0.000007043 3 7 0.000046949 -0.000020729 -0.000021645 4 6 -0.000012429 0.000045275 0.000001382 5 6 0.000002906 0.000041114 -0.000002651 6 13 -0.000051277 -0.000035252 0.000032192 7 8 -0.000017528 -0.000044764 0.000036182 8 6 -0.000045662 0.000014993 -0.000000654 9 6 -0.000031274 -0.000008925 -0.000006686 10 6 -0.000017126 -0.000026831 -0.000012379 11 6 0.000029640 -0.000025002 -0.000020544 12 6 -0.000005995 -0.000004945 -0.000057930 13 6 0.000055322 0.000192715 0.000025991 14 6 0.000026133 0.000232565 0.000039777 15 6 0.000039354 0.000099303 -0.000035973 16 6 0.000053955 -0.000077075 -0.000088921 17 6 0.000018746 -0.000115249 -0.000102757 18 6 -0.000083267 0.000026203 -0.000004676 19 8 -0.000093080 -0.000106946 0.000041101 20 6 0.000078589 -0.000041338 0.000060231 21 7 0.000017620 -0.000069867 0.000014180 22 6 -0.000078479 -0.000124268 0.000102878 23 1 0.000001513 0.000012504 -0.000003044 24 1 -0.000009331 -0.000003976 -0.000006255 25 1 -0.000007831 -0.000002960 -0.000003422 26 1 0.000001887 -0.000010302 0.000002404 27 1 0.000002091 -0.000001050 -0.000000086 28 1 0.000001142 0.000002571 -0.000004709 29 1 0.000000025 0.000037935 -0.000008824 30 1 0.000007916 0.000039202 -0.000011302 31 1 -0.000004431 0.000010236 -0.000000994 32 1 0.000011124 -0.000025916 0.000000882 33 1 -0.000000654 -0.000025196 0.000004252 34 1 -0.000007848 0.000006272 0.000003270 35 1 -0.000005570 0.000008055 -0.000001615 36 1 -0.000003147 0.000003825 0.000000124 37 1 0.000005980 -0.000003294 0.000008201 38 1 -0.000006464 -0.000003350 0.000013488 39 1 -0.000002619 -0.000015436 0.000011720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232565 RMS 0.000047860 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000013589 Current lowest Hessian eigenvalue = 0.0000266742 Pt131 Step number 1 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.908246 -1.408787 -0.643021 2 16 0 1.259951 -0.022627 -1.586602 3 7 0 -0.419011 -0.031413 -1.345326 4 6 0 -0.936968 -0.717608 -0.395384 5 6 0 -2.368094 -0.697126 -0.127115 6 13 0 1.142587 2.456238 0.454010 7 8 0 1.770880 1.214011 -0.844623 8 6 0 1.815966 -2.662327 -1.241144 9 6 0 2.302926 -3.768571 -0.560756 10 6 0 2.881033 -3.609981 0.695048 11 6 0 2.975790 -2.350130 1.272903 12 6 0 2.489119 -1.233679 0.604065 13 6 0 -2.840786 -1.370229 1.001283 14 6 0 -4.196292 -1.361760 1.295427 15 6 0 -5.077547 -0.680930 0.464730 16 6 0 -4.609092 -0.003399 -0.659566 17 6 0 -3.258563 -0.008752 -0.957444 18 6 0 2.759430 3.350929 1.057733 19 8 0 -0.139802 3.359480 -0.245866 20 6 0 -0.043746 0.450316 2.451140 21 7 0 0.416500 1.226992 1.705802 22 6 0 -1.491346 3.081858 -0.439119 23 1 0 -0.335526 -1.352568 0.260274 24 1 0 1.368254 -2.774439 -2.223472 25 1 0 2.236881 -4.750872 -1.012616 26 1 0 3.264688 -4.475257 1.222846 27 1 0 3.426974 -2.229846 2.250112 28 1 0 2.553550 -0.249530 1.047273 29 1 0 -2.139067 -1.869701 1.660145 30 1 0 -4.563240 -1.875260 2.175772 31 1 0 -6.137045 -0.671671 0.694745 32 1 0 -5.301728 0.531059 -1.298699 33 1 0 -2.873663 0.513879 -1.824368 34 1 0 2.546668 4.061268 1.863273 35 1 0 3.235392 3.913425 0.248138 36 1 0 3.501738 2.641180 1.439345 37 1 0 -1.887856 2.373095 0.304051 38 1 0 -1.669277 2.648873 -1.433934 39 1 0 -2.078799 4.004933 -0.365885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797796 0.000000 3 N 2.794015 1.696233 0.000000 4 C 2.938417 2.593926 1.281223 0.000000 5 C 4.365742 3.968345 2.392934 1.456197 0.000000 6 Al 4.090004 3.212887 3.444504 3.888357 4.754607 7 O 2.634119 1.529985 2.568542 3.356398 4.615015 8 C 1.391987 2.719652 3.453648 3.475037 4.754937 9 C 2.393975 4.021474 4.689439 4.453384 5.607160 10 C 2.753542 4.550048 5.278216 4.912432 6.059208 11 C 2.386743 4.066711 4.874038 4.556093 5.766244 12 C 1.386831 2.788642 3.701728 3.606009 4.941157 13 C 5.025785 5.032815 3.628221 2.449717 1.396347 14 C 6.405090 6.314267 4.797005 3.727864 2.409912 15 C 7.110428 6.693669 5.039853 4.229129 2.773387 16 C 6.667164 5.941838 4.245919 3.750250 2.405584 17 C 5.362356 4.562127 2.866010 2.491624 1.398657 18 C 5.125619 4.541125 5.226606 5.685763 6.639436 19 O 5.204671 3.898144 3.575601 4.156980 4.629842 20 C 4.103701 4.269269 3.845262 3.203840 3.656038 21 N 3.832702 3.621171 3.404562 3.166754 3.849127 22 C 5.636017 4.303973 3.415196 3.839947 3.891883 23 H 2.419425 2.779432 2.080954 1.093066 2.170485 24 H 2.157411 2.826624 3.389639 3.589778 4.761328 25 H 3.378481 4.862114 5.425657 5.169285 6.198610 26 H 3.837269 5.633639 6.317666 5.864513 6.915555 27 H 3.369108 4.928303 5.705426 5.322547 6.448508 28 H 2.148811 2.943158 3.822071 3.805795 5.079577 29 H 4.679504 5.050384 3.920555 2.645290 2.149810 30 H 7.074130 7.176159 5.742171 4.593566 3.392632 31 H 8.188996 7.767970 6.104730 5.313312 3.857602 32 H 7.495108 6.591290 4.915229 4.628853 3.389286 33 H 5.287615 4.175061 2.559714 2.703579 2.145414 34 H 6.050669 5.498679 5.986685 6.330474 7.124524 35 H 5.557106 4.770864 5.608524 6.266513 7.266158 36 H 4.824696 4.612789 5.501765 5.860870 6.932027 37 H 5.441504 4.384375 3.264905 3.308451 3.137322 38 H 5.467067 3.967443 2.958876 3.598341 3.659485 39 H 6.729167 5.372024 4.472838 4.858708 4.716997 6 7 8 9 10 6 Al 0.000000 7 O 1.903767 0.000000 8 C 5.433847 3.896826 0.000000 9 C 6.412830 5.018941 1.387024 0.000000 10 C 6.315006 5.184006 2.404424 1.391546 0.000000 11 C 5.208877 4.317271 2.786233 2.413923 1.389287 12 C 3.930796 2.933556 2.428779 2.795917 2.410121 13 C 5.550551 5.599385 5.327600 5.886406 6.152192 14 C 6.617305 6.842628 6.653789 7.174816 7.450066 15 C 6.966491 7.225382 7.372683 8.065762 8.483594 16 C 6.353871 6.497720 6.977786 7.871611 8.422848 17 C 5.238177 5.177177 5.733479 6.724861 7.307134 18 C 1.943999 3.026980 6.506474 7.315406 6.971412 19 O 1.717613 2.934664 6.409193 7.541563 7.654028 20 C 3.069142 3.839029 5.174943 5.690113 5.303225 21 N 1.898745 2.887764 5.076396 5.800994 5.521942 22 C 2.850734 3.780926 6.676617 7.831964 8.073706 23 H 4.090154 3.499295 2.932344 3.670502 3.953630 24 H 5.880461 4.239230 1.085349 2.150938 3.391812 25 H 7.435786 5.985416 2.142759 1.083262 2.152367 26 H 7.289723 6.234875 3.384784 2.146073 1.083728 27 H 5.513963 4.917334 3.869271 3.395900 2.149663 28 H 3.108691 2.516703 3.406240 3.877140 3.394693 29 H 5.562173 5.574121 4.968704 5.316898 5.400128 30 H 7.367686 7.667297 7.279358 7.630035 7.785820 31 H 7.926841 8.274099 8.423820 9.077454 9.484692 32 H 6.950360 7.119999 7.801448 8.767105 9.385138 33 H 5.009394 4.798110 5.693948 6.836165 7.514665 34 H 2.556088 4.005174 7.441643 8.200103 7.766891 35 H 2.558439 3.259718 6.890083 7.780544 7.544994 36 H 2.563334 3.201435 6.176895 6.820737 6.325841 37 H 3.035290 4.006155 6.439053 7.485359 7.661095 38 H 3.392347 3.773698 6.355543 7.597659 8.025655 39 H 3.667153 4.778960 7.770947 8.925516 9.149449 11 12 13 14 15 11 C 0.000000 12 C 1.389480 0.000000 13 C 5.904789 5.346429 0.000000 14 C 7.239900 6.722285 1.387080 0.000000 15 C 8.264115 7.588107 2.401275 1.389315 0.000000 16 C 8.171414 7.314024 2.784519 2.416101 1.393749 17 C 7.023080 6.080674 2.421729 2.790233 2.404809 18 C 5.709219 4.614923 7.324952 8.405237 8.833218 19 O 6.679313 5.360104 5.587561 6.412551 6.419594 20 C 4.283496 3.558501 3.638667 4.675782 5.528534 21 N 4.419634 3.400658 4.225140 5.305460 5.946846 22 C 7.238288 5.962902 4.869992 5.483715 5.276016 23 H 3.603521 2.847973 2.612610 3.997142 4.793710 24 H 3.871543 3.409582 5.485149 6.733683 7.290923 25 H 3.396049 3.879166 6.423958 7.628817 8.499872 26 H 2.145259 3.390019 6.853255 8.084885 9.195898 27 H 1.083038 2.140418 6.448514 7.731701 8.826868 28 H 2.154464 1.081265 5.509712 6.845364 7.665448 29 H 5.151944 4.789565 1.084426 2.150162 3.387751 30 H 7.607736 7.253803 2.145071 1.083208 2.149093 31 H 9.284140 8.644928 3.383382 2.145591 1.084218 32 H 9.134095 8.211706 3.867952 3.396210 2.151477 33 H 7.211916 6.140902 3.396358 3.873047 3.394796 34 H 6.452806 5.442920 7.698625 8.671747 9.086969 35 H 6.352138 5.213088 8.087284 9.173567 9.500524 36 H 5.021703 4.091164 7.517373 8.677783 9.251508 37 H 6.848546 5.679502 3.925135 4.501206 4.418938 38 H 7.341229 6.043171 4.843129 5.469955 5.129212 39 H 8.283798 7.017815 5.598404 6.003760 5.624919 16 17 18 19 20 16 C 0.000000 17 C 1.383000 0.000000 18 C 8.276215 7.180851 0.000000 19 O 5.608445 4.645212 3.178834 0.000000 20 C 5.542989 4.707891 4.267661 3.968161 0.000000 21 N 5.689060 4.703831 3.228068 2.943805 1.170717 22 C 4.391781 3.597719 4.514650 1.393232 4.168232 23 H 4.574901 3.439886 5.686614 4.743193 2.852266 24 H 6.771494 5.537083 7.086735 6.618922 5.851905 25 H 8.338494 7.258832 8.378459 8.486126 6.652159 26 H 9.248643 8.200984 7.844217 8.667801 6.059349 27 H 8.831854 7.740677 5.745644 7.084657 4.389713 28 H 7.367314 6.152846 3.606355 4.685222 3.034233 29 H 3.868483 3.401202 7.184229 5.913906 3.224675 30 H 3.397808 3.873381 9.065569 7.268675 5.090183 31 H 2.148344 3.384501 9.770380 7.287102 6.439881 32 H 1.083458 2.140649 8.859272 5.979458 6.458652 33 H 2.153150 1.082981 6.934485 4.250071 5.127615 34 H 8.607620 7.630348 1.094872 3.486846 4.482722 35 H 8.814838 7.681689 1.094708 3.455840 5.253483 36 H 8.785487 7.646463 1.095624 4.076358 4.288830 37 H 3.739172 3.023806 4.808478 2.081120 3.421668 38 H 4.034440 3.133025 5.129788 2.062950 4.750769 39 H 4.749247 4.225097 5.085555 2.047126 4.971153 21 22 23 24 25 21 N 0.000000 22 C 3.417762 0.000000 23 H 3.051102 4.635645 0.000000 24 H 5.688276 6.757029 3.330703 0.000000 25 H 6.814575 8.693689 4.448146 2.475272 0.000000 26 H 6.392266 9.082510 4.862024 4.285598 2.475812 27 H 4.616162 7.722437 4.345743 4.954580 4.291537 28 H 2.679693 5.446897 3.191053 4.298589 4.960394 29 H 4.015285 5.417046 2.340903 5.310587 5.881642 30 H 5.885800 6.391182 4.670750 7.439388 8.042177 31 H 6.897544 6.079238 5.857474 8.322688 9.469825 32 H 6.496883 4.665240 5.535486 7.501346 9.209303 33 H 4.878094 3.228657 3.777763 5.382024 7.382019 34 H 3.549018 4.750349 6.339264 8.050903 9.274724 35 H 4.157868 4.848287 6.362569 7.370386 8.812297 36 H 3.404353 5.352916 5.662581 6.877275 7.890146 37 H 2.930618 1.100848 4.036361 6.594523 8.336545 38 H 4.028667 1.099450 4.545411 6.265962 8.378055 39 H 4.270288 1.096600 5.668676 7.828965 9.783019 26 27 28 29 30 26 H 0.000000 27 H 2.474568 0.000000 28 H 4.288743 2.476155 0.000000 29 H 6.015041 5.608795 5.002122 0.000000 30 H 8.303283 7.998424 7.386826 2.478410 0.000000 31 H 10.155724 9.814150 8.707980 4.283818 2.473647 32 H 10.237425 9.818702 8.235186 4.951851 4.290417 33 H 8.476812 7.989207 6.187386 4.285197 4.956185 34 H 8.590574 6.364172 4.387354 7.561334 9.267729 35 H 8.445171 6.464084 4.293451 8.020170 9.901682 36 H 7.123675 4.938605 3.067407 7.226028 9.272778 37 H 8.619329 7.295317 5.211202 4.461325 5.358128 38 H 9.063980 7.959012 5.691168 5.496503 6.470918 39 H 10.148426 8.719486 6.446404 6.214479 6.870890 31 32 33 34 35 31 H 0.000000 32 H 2.473485 0.000000 33 H 4.289653 2.484377 0.000000 34 H 9.958566 9.168302 7.454035 0.000000 35 H 10.443426 9.312118 7.291965 1.762061 0.000000 36 H 10.219371 9.457828 7.471476 1.763100 1.763100 37 H 5.242027 4.197193 2.993103 4.994608 5.350086 38 H 5.959718 4.206915 2.482173 5.535397 5.337063 39 H 6.282111 4.829619 3.866062 5.134906 5.350330 36 37 38 39 36 H 0.000000 37 H 5.514389 0.000000 38 H 5.915672 1.773252 0.000000 39 H 6.021716 1.774307 1.774073 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2911595 0.2147413 0.1532623 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2056.0812697355 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2056.0491311370 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46874439 A.U. after 6 cycles Convg = 0.7782D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13609781D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013779 -0.000037823 -0.000030243 2 16 0.000068007 0.000015272 -0.000038678 3 7 0.000003923 -0.000013836 -0.000069793 4 6 0.000057989 0.000017421 -0.000021817 5 6 0.000017104 0.000032709 -0.000031366 6 13 -0.000085153 -0.000066855 0.000052425 7 8 0.000043079 0.000022817 0.000028035 8 6 -0.000009726 -0.000034628 -0.000011510 9 6 -0.000044418 -0.000024952 -0.000009551 10 6 -0.000011904 -0.000016620 -0.000025228 11 6 0.000009678 -0.000018992 -0.000030816 12 6 0.000067595 -0.000023801 0.000009757 13 6 0.000014622 0.000178901 0.000083472 14 6 0.000000964 0.000208752 0.000081943 15 6 0.000028873 0.000090597 -0.000021970 16 6 -0.000044019 -0.000050540 -0.000123645 17 6 0.000032707 -0.000061874 -0.000119456 18 6 -0.000037512 0.000058664 0.000007969 19 8 -0.000111461 -0.000117454 0.000037637 20 6 0.000067807 -0.000038434 0.000054414 21 7 0.000041963 -0.000032041 0.000071205 22 6 -0.000078256 -0.000102562 0.000091085 23 1 0.000001579 0.000007084 0.000006264 24 1 0.000001602 0.000002916 0.000007147 25 1 -0.000003127 0.000000287 0.000003419 26 1 -0.000005721 0.000005522 -0.000005679 27 1 0.000003841 -0.000003529 -0.000005976 28 1 0.000008344 -0.000004707 -0.000001474 29 1 -0.000007611 0.000022231 0.000008332 30 1 0.000002166 0.000031454 0.000007631 31 1 0.000007429 0.000010297 -0.000003865 32 1 0.000002107 -0.000016324 -0.000013636 33 1 -0.000002249 -0.000018162 -0.000008926 34 1 -0.000005968 -0.000001374 -0.000003483 35 1 -0.000010734 0.000000456 0.000002877 36 1 -0.000005153 0.000011885 -0.000002028 37 1 -0.000008444 -0.000015010 0.000007453 38 1 -0.000011753 -0.000011369 0.000007924 39 1 -0.000011947 -0.000006375 0.000010154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208752 RMS 0.000047743 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000012 Magnitude of corrector gradient = 0.0004902436 Magnitude of analytic gradient = 0.0005164156 Magnitude of difference = 0.0001473771 Angle between gradients (degrees)= 16.5731 Pt131 Step number 2 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.908442 -1.408873 -0.643086 2 16 0 1.260008 -0.022598 -1.586618 3 7 0 -0.419050 -0.031503 -1.345412 4 6 0 -0.937005 -0.717715 -0.395466 5 6 0 -2.368212 -0.697206 -0.127177 6 13 0 1.142577 2.456249 0.454133 7 8 0 1.770955 1.214075 -0.844619 8 6 0 1.816180 -2.662417 -1.241221 9 6 0 2.303006 -3.768688 -0.560786 10 6 0 2.881063 -3.610083 0.695023 11 6 0 2.975904 -2.350239 1.272869 12 6 0 2.489367 -1.233765 0.604024 13 6 0 -2.841014 -1.370292 1.001234 14 6 0 -4.196526 -1.361732 1.295405 15 6 0 -5.077731 -0.680866 0.464697 16 6 0 -4.609270 -0.003319 -0.659573 17 6 0 -3.258677 -0.008672 -0.957397 18 6 0 2.759513 3.351088 1.057616 19 8 0 -0.139915 3.359293 -0.245825 20 6 0 -0.043786 0.450452 2.451275 21 7 0 0.416748 1.227267 1.706272 22 6 0 -1.491464 3.081947 -0.439283 23 1 0 -0.335563 -1.352598 0.260280 24 1 0 1.368523 -2.774484 -2.223564 25 1 0 2.236956 -4.750999 -1.012613 26 1 0 3.264613 -4.475362 1.222870 27 1 0 3.427115 -2.229999 2.250068 28 1 0 2.553867 -0.249618 1.047228 29 1 0 -2.139398 -1.869907 1.660072 30 1 0 -4.563506 -1.875196 2.175750 31 1 0 -6.137224 -0.671576 0.694699 32 1 0 -5.301872 0.531179 -1.298695 33 1 0 -2.873766 0.514039 -1.824250 34 1 0 2.546809 4.061504 1.863091 35 1 0 3.235384 3.913473 0.247904 36 1 0 3.501857 2.641399 1.439248 37 1 0 -1.888207 2.373109 0.303692 38 1 0 -1.669349 2.649153 -1.434192 39 1 0 -2.078786 4.005108 -0.365959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797909 0.000000 3 N 2.794213 1.696318 0.000000 4 C 2.938636 2.594012 1.281234 0.000000 5 C 4.366050 3.968506 2.393008 1.456280 0.000000 6 Al 4.090184 3.212964 3.444699 3.888512 4.754770 7 O 2.634269 1.530029 2.568731 3.356575 4.615238 8 C 1.391996 2.719793 3.453812 3.475226 4.755237 9 C 2.393989 4.021613 4.689539 4.453475 5.607343 10 C 2.753516 4.550138 5.278290 4.912495 6.059352 11 C 2.386741 4.066803 4.874182 4.556242 5.766474 12 C 1.386874 2.788756 3.701975 3.606288 4.941520 13 C 5.026192 5.033054 3.628361 2.449873 1.396387 14 C 6.405513 6.314515 4.797160 3.728040 2.409993 15 C 7.110822 6.693888 5.039987 4.229284 2.773459 16 C 6.667565 5.942071 4.246071 3.750419 2.405675 17 C 5.362693 4.562305 2.866105 2.491720 1.398669 18 C 5.125811 4.541172 5.226828 5.686022 6.639728 19 O 5.204708 3.898037 3.575543 4.156890 4.629748 20 C 4.104065 4.269454 3.845508 3.204121 3.656295 21 N 3.833258 3.621654 3.405266 3.167476 3.849823 22 C 5.636343 4.304088 3.415364 3.840153 3.892056 23 H 2.419668 2.779529 2.080987 1.093075 2.170558 24 H 2.157387 2.826722 3.389766 3.589945 4.761628 25 H 3.378503 4.862272 5.425750 5.169360 6.198774 26 H 3.837231 5.633717 6.317699 5.864513 6.915619 27 H 3.369117 4.928400 5.705597 5.322724 6.448764 28 H 2.148861 2.943255 3.822372 3.806135 5.080002 29 H 4.679968 5.050694 3.920747 2.645474 2.149847 30 H 7.074560 7.176409 5.742325 4.593737 3.392705 31 H 8.189385 7.768180 6.104856 5.313461 3.857667 32 H 7.495482 6.591498 4.915358 4.628998 3.389358 33 H 5.287935 4.175229 2.559792 2.703643 2.145404 34 H 6.050905 5.498748 5.986945 6.330795 7.124880 35 H 5.557158 4.770769 5.608599 6.266631 7.266316 36 H 4.824913 4.612877 5.502022 5.861171 6.932365 37 H 5.441903 4.384511 3.264984 3.308594 3.137338 38 H 5.467541 3.967697 2.959231 3.598760 3.659893 39 H 6.729486 5.372148 4.473062 4.858970 4.717260 6 7 8 9 10 6 Al 0.000000 7 O 1.903841 0.000000 8 C 5.434032 3.896990 0.000000 9 C 6.412994 5.019121 1.387021 0.000000 10 C 6.315120 5.184143 2.404389 1.391532 0.000000 11 C 5.209006 4.317406 2.786228 2.413935 1.389283 12 C 3.930968 2.933701 2.428818 2.795952 2.410103 13 C 5.550741 5.599676 5.328006 5.886693 6.152446 14 C 6.617457 6.842902 6.654239 7.175152 7.450356 15 C 6.966623 7.225621 7.373107 8.066073 8.483853 16 C 6.354019 6.497966 6.978218 7.871933 8.423109 17 C 5.238253 5.177357 5.733855 6.725128 7.307329 18 C 1.944071 3.026974 6.506672 7.315657 6.971668 19 O 1.717619 2.934610 6.409221 7.541563 7.653999 20 C 3.069081 3.839182 5.175322 5.690438 5.303499 21 N 1.898705 2.888096 5.076984 5.801473 5.522266 22 C 2.850940 3.781087 6.676926 7.832239 8.073965 23 H 4.090207 3.499433 2.932598 3.670652 3.953722 24 H 5.880619 4.239345 1.085336 2.150938 3.391778 25 H 7.435955 5.985607 2.142776 1.083256 2.152344 26 H 7.289802 6.234999 3.384740 2.146043 1.083716 27 H 5.514110 4.917479 3.869263 3.395892 2.149644 28 H 3.108893 2.516830 3.406285 3.877176 3.394676 29 H 5.562489 5.574521 4.969122 5.317193 5.400422 30 H 7.367820 7.667569 7.279822 7.630395 7.786141 31 H 7.926959 8.274326 8.424243 9.077766 9.484953 32 H 6.950484 7.120212 7.801861 8.767414 9.385382 33 H 5.009413 4.798246 5.694330 6.836451 7.514864 34 H 2.556144 4.005183 7.441887 8.200398 7.767197 35 H 2.558491 3.259588 6.890136 7.780676 7.545154 36 H 2.563384 3.201457 6.177126 6.821041 6.326158 37 H 3.035654 4.006424 6.439391 7.485670 7.661439 38 H 3.392626 3.773955 6.356015 7.598100 8.026072 39 H 3.667247 4.779067 7.771277 8.925804 9.149695 11 12 13 14 15 11 C 0.000000 12 C 1.389456 0.000000 13 C 5.905135 5.346903 0.000000 14 C 7.240263 6.722764 1.387092 0.000000 15 C 8.264441 7.588549 2.401267 1.389307 0.000000 16 C 8.171735 7.314460 2.784534 2.416109 1.393739 17 C 7.023321 6.081028 2.421711 2.790241 2.404818 18 C 5.709492 4.615149 7.325333 8.405575 8.833493 19 O 6.679336 5.360181 5.587491 6.412453 6.419482 20 C 4.283811 3.558902 3.638985 4.676034 5.528741 21 N 4.419917 3.401085 4.225802 5.306036 5.947417 22 C 7.238611 5.963293 4.870196 5.483866 5.276102 23 H 3.603670 2.848247 2.612778 3.997325 4.793868 24 H 3.871525 3.409599 5.485551 6.734150 7.291376 25 H 3.396045 3.879196 6.424215 7.629140 8.500181 26 H 2.145226 3.389975 6.853412 8.085082 9.196071 27 H 1.083035 2.140400 6.448885 7.732087 8.827217 28 H 2.154446 1.081265 5.510241 6.845889 7.665937 29 H 5.152375 4.790134 1.084411 2.150116 3.387704 30 H 7.608125 7.254294 2.145087 1.083202 2.149082 31 H 9.284466 8.645366 3.383367 2.145571 1.084211 32 H 9.134391 8.212111 3.867957 3.396211 2.151475 33 H 7.212135 6.141216 3.396341 3.873042 3.394781 34 H 6.453134 5.443199 7.699080 8.672158 9.087309 35 H 6.352321 5.213197 8.087539 9.173785 9.500676 36 H 5.022028 4.091409 7.517814 8.678183 9.251839 37 H 6.849007 5.680042 3.925233 4.501207 4.418795 38 H 7.341695 6.043698 4.843555 5.470330 5.129510 39 H 8.284087 7.018168 5.598672 6.003992 5.625123 16 17 18 19 20 16 C 0.000000 17 C 1.383051 0.000000 18 C 8.276458 7.181008 0.000000 19 O 5.608340 4.645018 3.178948 0.000000 20 C 5.543188 4.708011 4.267840 3.967990 0.000000 21 N 5.689677 4.704405 3.227990 2.943823 1.170710 22 C 4.391823 3.597695 4.514858 1.393208 4.168437 23 H 4.575070 3.439982 5.686818 4.743030 2.852469 24 H 6.771959 5.537497 7.086864 6.618917 5.852260 25 H 8.338821 7.259112 8.378707 8.486125 6.652473 26 H 9.248827 8.201109 7.844473 8.667738 6.059547 27 H 8.832191 7.740926 5.745969 7.084728 4.390040 28 H 7.367792 6.153230 3.606589 4.685369 3.034674 29 H 3.868485 3.401195 7.184781 5.913959 3.225160 30 H 3.397805 3.873383 9.065919 7.268566 5.090425 31 H 2.148316 3.384508 9.770643 7.286989 6.440070 32 H 1.083449 2.140693 8.859460 5.979345 6.458813 33 H 2.153161 1.082967 6.934539 4.249804 5.127665 34 H 8.607908 7.630541 1.094862 3.486992 4.482950 35 H 8.814952 7.681719 1.094698 3.455942 5.253601 36 H 8.785783 7.646673 1.095617 4.076439 4.289060 37 H 3.738913 3.023477 4.808965 2.081117 3.422077 38 H 4.034696 3.133262 5.129975 2.062931 4.751168 39 H 4.749425 4.225206 5.085612 2.047127 4.971279 21 22 23 24 25 21 N 0.000000 22 C 3.418262 0.000000 23 H 3.051650 4.635805 0.000000 24 H 5.688893 6.757290 3.330938 0.000000 25 H 6.815068 8.693956 4.448285 2.475317 0.000000 26 H 6.392494 9.082727 4.862046 4.285563 2.475769 27 H 4.616352 7.722810 4.345898 4.954558 4.291503 28 H 2.680076 5.447361 3.191340 4.298612 4.960424 29 H 4.016031 5.417377 2.341121 5.310970 5.881872 30 H 5.886307 6.391331 4.670935 7.439869 8.042524 31 H 6.898075 6.079305 5.857627 8.323144 9.470138 32 H 6.497460 4.665214 5.535635 7.501797 9.209624 33 H 4.878603 3.228474 3.777841 5.382458 7.382335 34 H 3.548895 4.750590 6.339524 8.051077 9.275014 35 H 4.157795 4.848376 6.362651 7.370353 8.812425 36 H 3.404258 5.353150 5.662841 6.877434 7.890446 37 H 2.931382 1.100849 4.036518 6.594772 8.336818 38 H 4.029401 1.099454 4.545793 6.266387 8.378496 39 H 4.270625 1.096609 5.668864 7.829272 9.783313 26 27 28 29 30 26 H 0.000000 27 H 2.474509 0.000000 28 H 4.288696 2.476145 0.000000 29 H 6.015220 5.609263 5.002764 0.000000 30 H 8.303510 7.998839 7.387358 2.478356 0.000000 31 H 10.155899 9.814501 8.708466 4.283755 2.473621 32 H 10.237597 9.819014 8.235632 4.951844 4.290407 33 H 8.476954 7.989425 6.187710 4.285207 4.956174 34 H 8.590879 6.364566 4.387648 7.561970 9.268158 35 H 8.445352 6.464338 4.293567 8.020598 9.901918 36 H 7.124001 4.938981 3.067629 7.226646 9.273196 37 H 8.619627 7.295863 5.211867 4.461619 5.358164 38 H 9.064362 7.959512 5.691737 5.497028 6.471287 39 H 10.148628 8.719811 6.446803 6.214843 6.871106 31 32 33 34 35 31 H 0.000000 32 H 2.473469 0.000000 33 H 4.289632 2.484391 0.000000 34 H 9.958897 9.168527 7.454101 0.000000 35 H 10.443567 9.312177 7.291893 1.762066 0.000000 36 H 10.219690 9.458066 7.471590 1.763082 1.763088 37 H 5.241865 4.196840 2.992592 4.995174 5.350422 38 H 5.959977 4.207065 2.482232 5.535594 5.337075 39 H 6.282300 4.829748 3.866027 5.134976 5.350293 36 37 38 39 36 H 0.000000 37 H 5.514912 0.000000 38 H 5.915919 1.773228 0.000000 39 H 6.021799 1.774310 1.774084 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2911440 0.2147210 0.1532507 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2056.0132253039 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2055.9810892344 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46874429 A.U. after 6 cycles Convg = 0.6403D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13615707D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013064 -0.000011103 -0.000014301 2 16 0.000076880 0.000007127 -0.000021616 3 7 0.000026103 -0.000017468 -0.000049435 4 6 0.000021989 0.000031250 -0.000008097 5 6 0.000019335 0.000035328 -0.000016887 6 13 -0.000068293 -0.000049306 0.000047755 7 8 0.000012271 -0.000010931 0.000034236 8 6 -0.000023124 -0.000012175 -0.000007244 9 6 -0.000035588 -0.000017781 -0.000010509 10 6 -0.000012518 -0.000023865 -0.000018633 11 6 0.000022655 -0.000024143 -0.000027167 12 6 0.000035660 -0.000016555 -0.000025265 13 6 0.000021211 0.000181381 0.000063976 14 6 0.000023870 0.000212315 0.000067883 15 6 0.000016703 0.000095125 -0.000025338 16 6 0.000011215 -0.000054311 -0.000118811 17 6 0.000008025 -0.000076191 -0.000117546 18 6 -0.000060014 0.000046785 -0.000002688 19 8 -0.000095380 -0.000115424 0.000042139 20 6 0.000064357 -0.000049827 0.000067630 21 7 0.000040259 -0.000036111 0.000041562 22 6 -0.000085859 -0.000108788 0.000090601 23 1 -0.000000472 0.000007610 0.000001518 24 1 -0.000003642 -0.000000621 -0.000000031 25 1 -0.000005348 -0.000001423 -0.000000366 26 1 -0.000002074 -0.000002174 -0.000001775 27 1 0.000003223 -0.000002501 -0.000002916 28 1 0.000005687 -0.000002143 -0.000002676 29 1 0.000005024 0.000021252 0.000013886 30 1 0.000003292 0.000028622 0.000009812 31 1 0.000001626 0.000010114 -0.000002260 32 1 0.000000354 -0.000012242 -0.000016733 33 1 0.000001285 -0.000014044 -0.000018512 34 1 -0.000007196 0.000003933 0.000000042 35 1 -0.000007891 0.000004769 -0.000000329 36 1 -0.000002953 0.000007520 -0.000001085 37 1 -0.000004250 -0.000013205 0.000012583 38 1 -0.000011008 -0.000010748 0.000007154 39 1 -0.000008475 -0.000010053 0.000009442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212315 RMS 0.000045659 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001981 Magnitude of corrector gradient = 0.0004978445 Magnitude of analytic gradient = 0.0004938789 Magnitude of difference = 0.0000233888 Angle between gradients (degrees)= 2.6637 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000264829 Current lowest Hessian eigenvalue = 0.0000021305 Pt131 Step number 3 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.908494 -1.408900 -0.643094 2 16 0 1.260012 -0.022615 -1.586588 3 7 0 -0.419052 -0.031537 -1.345391 4 6 0 -0.937041 -0.717736 -0.395455 5 6 0 -2.368255 -0.697193 -0.127170 6 13 0 1.142565 2.456265 0.454162 7 8 0 1.770936 1.214050 -0.844562 8 6 0 1.816258 -2.662436 -1.241254 9 6 0 2.303094 -3.768712 -0.560836 10 6 0 2.881145 -3.610123 0.694979 11 6 0 2.975984 -2.350287 1.272839 12 6 0 2.489430 -1.233807 0.604013 13 6 0 -2.841069 -1.370292 1.001226 14 6 0 -4.196582 -1.361720 1.295397 15 6 0 -5.077782 -0.680831 0.464705 16 6 0 -4.609312 -0.003261 -0.659547 17 6 0 -3.258718 -0.008616 -0.957371 18 6 0 2.759508 3.351184 1.057509 19 8 0 -0.139949 3.359242 -0.245826 20 6 0 -0.043831 0.450497 2.451306 21 7 0 0.416791 1.227333 1.706375 22 6 0 -1.491488 3.081905 -0.439382 23 1 0 -0.335624 -1.352633 0.260298 24 1 0 1.368603 -2.774492 -2.223600 25 1 0 2.237055 -4.751016 -1.012679 26 1 0 3.264695 -4.475407 1.222817 27 1 0 3.427197 -2.230057 2.250037 28 1 0 2.553920 -0.249668 1.047234 29 1 0 -2.139458 -1.869930 1.660060 30 1 0 -4.563564 -1.875199 2.175729 31 1 0 -6.137276 -0.671537 0.694705 32 1 0 -5.301908 0.531260 -1.298655 33 1 0 -2.873805 0.514121 -1.824213 34 1 0 2.546836 4.061664 1.862935 35 1 0 3.235321 3.913510 0.247721 36 1 0 3.501889 2.641543 1.439156 37 1 0 -1.888324 2.373193 0.303670 38 1 0 -1.669294 2.648951 -1.434238 39 1 0 -2.078783 4.005097 -0.366270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797914 0.000000 3 N 2.794247 1.696323 0.000000 4 C 2.938724 2.594038 1.281233 0.000000 5 C 4.366152 3.968536 2.393022 1.456288 0.000000 6 Al 4.090246 3.212990 3.444734 3.888559 4.754798 7 O 2.634270 1.530029 2.568728 3.356580 4.615236 8 C 1.391996 2.719801 3.453850 3.475325 4.755366 9 C 2.393990 4.021621 4.689572 4.453570 5.607478 10 C 2.753520 4.550146 5.278322 4.912585 6.059479 11 C 2.386743 4.066809 4.874217 4.556335 5.766596 12 C 1.386874 2.788761 3.702012 3.606379 4.941628 13 C 5.026293 5.033079 3.628367 2.449872 1.396386 14 C 6.405617 6.314544 4.797175 3.728044 2.409995 15 C 7.110932 6.693929 5.040020 4.229300 2.773467 16 C 6.667675 5.942116 4.246112 3.750440 2.405682 17 C 5.362802 4.562349 2.866145 2.491744 1.398677 18 C 5.125883 4.541174 5.226851 5.686096 6.639787 19 O 5.204721 3.898012 3.575518 4.156861 4.629697 20 C 4.104173 4.269477 3.845524 3.204160 3.656320 21 N 3.833394 3.621740 3.405387 3.167625 3.849957 22 C 5.636374 4.304054 3.415332 3.840132 3.892015 23 H 2.419782 2.779566 2.080983 1.093073 2.170559 24 H 2.157388 2.826730 3.389803 3.590035 4.761754 25 H 3.378503 4.862279 5.425779 5.169448 6.198911 26 H 3.837234 5.633725 6.317725 5.864595 6.915742 27 H 3.369119 4.928406 5.705630 5.322811 6.448880 28 H 2.148861 2.943259 3.822407 3.806212 5.080090 29 H 4.680062 5.050712 3.920742 2.645468 2.149849 30 H 7.074654 7.176429 5.742330 4.593733 3.392701 31 H 8.189494 7.768221 6.104890 5.313476 3.857675 32 H 7.495590 6.591546 4.915405 4.629020 3.389365 33 H 5.288046 4.175283 2.559849 2.703678 2.145417 34 H 6.051011 5.498769 5.986997 6.330907 7.124981 35 H 5.557164 4.770704 5.608551 6.266635 7.266305 36 H 4.825014 4.612904 5.502076 5.861284 6.932469 37 H 5.442097 4.384632 3.265102 3.308710 3.137392 38 H 5.467416 3.967532 2.959057 3.598590 3.659734 39 H 6.729515 5.372075 4.473007 4.858968 4.717254 6 7 8 9 10 6 Al 0.000000 7 O 1.903847 0.000000 8 C 5.434095 3.896993 0.000000 9 C 6.413064 5.019125 1.387021 0.000000 10 C 6.315197 5.184148 2.404390 1.391533 0.000000 11 C 5.209087 4.317409 2.786227 2.413933 1.389282 12 C 3.931046 2.933701 2.428817 2.795951 2.410103 13 C 5.550780 5.599674 5.328137 5.886839 6.152590 14 C 6.617490 6.842901 6.654375 7.175306 7.450506 15 C 6.966649 7.225628 7.373251 8.066231 8.484002 16 C 6.354031 6.497973 6.978363 7.872086 8.423250 17 C 5.238259 5.177360 5.733998 6.725275 7.307464 18 C 1.944071 3.026960 6.506739 7.315756 6.971802 19 O 1.717614 2.934590 6.409230 7.541580 7.654030 20 C 3.069075 3.839158 5.175449 5.690587 5.303659 21 N 1.898699 2.888107 5.077137 5.801626 5.522404 22 C 2.850980 3.781067 6.676948 7.832278 8.074029 23 H 4.090272 3.499453 2.932718 3.670768 3.953835 24 H 5.880673 4.239349 1.085336 2.150937 3.391779 25 H 7.436022 5.985611 2.142775 1.083256 2.152344 26 H 7.289878 6.235005 3.384742 2.146045 1.083715 27 H 5.514192 4.917480 3.869262 3.395891 2.149642 28 H 3.108975 2.516829 3.406284 3.877174 3.394675 29 H 5.562538 5.574518 4.969243 5.317333 5.400566 30 H 7.367854 7.667562 7.279948 7.630543 7.786288 31 H 7.926985 8.274334 8.424388 9.077925 9.485104 32 H 6.950485 7.120220 7.802004 8.767565 9.385520 33 H 5.009406 4.798253 5.694474 6.836598 7.514995 34 H 2.556154 4.005180 7.441992 8.200541 7.767381 35 H 2.558478 3.259538 6.890127 7.780704 7.545232 36 H 2.563387 3.201453 6.177227 6.821177 6.326330 37 H 3.035760 4.006525 6.439587 7.485878 7.661660 38 H 3.392601 3.773837 6.355875 7.597968 8.025962 39 H 3.667298 4.779021 7.771288 8.925851 9.149793 11 12 13 14 15 11 C 0.000000 12 C 1.389457 0.000000 13 C 5.905275 5.347021 0.000000 14 C 7.240406 6.722881 1.387093 0.000000 15 C 8.264581 7.588668 2.401269 1.389306 0.000000 16 C 8.171864 7.314572 2.784533 2.416105 1.393739 17 C 7.023444 6.081136 2.421713 2.790242 2.404822 18 C 5.709641 4.615273 7.325433 8.405668 8.833554 19 O 6.679379 5.360220 5.587458 6.412420 6.419443 20 C 4.283977 3.559042 3.639031 4.676066 5.528756 21 N 4.420044 3.401212 4.225938 5.306158 5.947535 22 C 7.238696 5.963368 4.870193 5.483867 5.276084 23 H 3.603789 2.848366 2.612766 3.997314 4.793867 24 H 3.871525 3.409598 5.485674 6.734282 7.291521 25 H 3.396043 3.879194 6.424364 7.629301 8.500347 26 H 2.145225 3.389974 6.853553 8.085231 9.196219 27 H 1.083035 2.140401 6.449023 7.732229 8.827354 28 H 2.154445 1.081264 5.510338 6.845986 7.666036 29 H 5.152517 4.790250 1.084416 2.150120 3.387709 30 H 7.608265 7.254406 2.145082 1.083199 2.149077 31 H 9.284607 8.645486 3.383369 2.145571 1.084211 32 H 9.134516 8.212220 3.867955 3.396208 2.151473 33 H 7.212252 6.141320 3.396349 3.873046 3.394786 34 H 6.453332 5.443362 7.699235 8.672305 9.087415 35 H 6.352422 5.213268 8.087574 9.173814 9.500671 36 H 5.022211 4.091561 7.517961 8.678321 9.251945 37 H 6.849237 5.680263 3.925301 4.501239 4.418783 38 H 7.341611 6.043614 4.843435 5.470245 5.129447 39 H 8.284216 7.018271 5.598744 6.004076 5.625161 16 17 18 19 20 16 C 0.000000 17 C 1.383052 0.000000 18 C 8.276478 7.181020 0.000000 19 O 5.608279 4.644942 3.178930 0.000000 20 C 5.543187 4.708010 4.267947 3.967942 0.000000 21 N 5.689786 4.704517 3.228017 2.943822 1.170714 22 C 4.391759 3.597601 4.514882 1.393211 4.168465 23 H 4.575078 3.439997 5.686939 4.743018 2.852531 24 H 6.772109 5.537645 7.086903 6.618914 5.852373 25 H 8.338983 7.259266 8.378800 8.486136 6.652621 26 H 9.248966 8.201241 7.844620 8.667770 6.059707 27 H 8.832315 7.741042 5.746145 7.084782 4.390207 28 H 7.367884 6.153317 3.606731 4.685421 3.034791 29 H 3.868489 3.401203 7.184913 5.913939 3.225229 30 H 3.397798 3.873380 9.066029 7.268540 5.090461 31 H 2.148317 3.384511 9.770705 7.286955 6.440083 32 H 1.083449 2.140693 8.859453 5.979277 6.458800 33 H 2.153164 1.082971 6.934512 4.249704 5.127656 34 H 8.607960 7.630581 1.094862 3.486987 4.483109 35 H 8.814902 7.681658 1.094698 3.455901 5.253674 36 H 8.785848 7.646731 1.095617 4.076426 4.289203 37 H 3.738863 3.023445 4.809063 2.081119 3.422171 38 H 4.034610 3.133103 5.129934 2.062943 4.751083 39 H 4.749370 4.225107 5.085647 2.047123 4.971413 21 22 23 24 25 21 N 0.000000 22 C 3.418368 0.000000 23 H 3.051802 4.635807 0.000000 24 H 5.689047 6.757288 3.331039 0.000000 25 H 6.815224 8.693984 4.448388 2.475315 0.000000 26 H 6.392623 9.082794 4.862145 4.285564 2.475771 27 H 4.616455 7.722913 4.346004 4.954558 4.291502 28 H 2.680171 5.447453 3.191436 4.298612 4.960421 29 H 4.016167 5.417397 2.341100 5.311077 5.882012 30 H 5.886420 6.391349 4.670913 7.439988 8.042679 31 H 6.898187 6.079295 5.857625 8.323289 9.470308 32 H 6.497557 4.665130 5.535645 7.501949 9.209788 33 H 4.878703 3.228323 3.777872 5.382612 7.382489 34 H 3.548948 4.750648 6.339687 8.051151 9.275152 35 H 4.157803 4.848341 6.362709 7.370307 8.812443 36 H 3.404295 5.353190 5.663007 6.877509 7.890578 37 H 2.931575 1.100854 4.036650 6.594948 8.337019 38 H 4.029417 1.099456 4.545636 6.266231 8.378353 39 H 4.270798 1.096605 5.668903 7.829238 9.783344 26 27 28 29 30 26 H 0.000000 27 H 2.474507 0.000000 28 H 4.288694 2.476143 0.000000 29 H 6.015361 5.609405 5.002859 0.000000 30 H 8.303660 7.998982 7.387451 2.478353 0.000000 31 H 10.156051 9.814641 8.708567 4.283760 2.473621 32 H 10.237735 9.819133 8.235720 4.951848 4.290401 33 H 8.477084 7.989533 6.187793 4.285221 4.956174 34 H 8.591080 6.364797 4.387825 7.562163 9.268331 35 H 8.445448 6.464479 4.293667 8.020669 9.901968 36 H 7.124187 4.939189 3.067792 7.226824 9.273351 37 H 8.619847 7.296097 5.212085 4.461721 5.358204 38 H 9.064252 7.959449 5.691682 5.496910 6.471213 39 H 10.148738 8.719978 6.446934 6.214952 6.871227 31 32 33 34 35 31 H 0.000000 32 H 2.473468 0.000000 33 H 4.289636 2.484389 0.000000 34 H 9.959003 9.168543 7.454090 0.000000 35 H 10.443564 9.312099 7.291788 1.762066 0.000000 36 H 10.219795 9.458105 7.471611 1.763083 1.763087 37 H 5.241839 4.196751 2.992525 4.995286 5.350463 38 H 5.959941 4.207004 2.482021 5.535599 5.336980 39 H 6.282351 4.829639 3.865821 5.135066 5.350241 36 37 38 39 36 H 0.000000 37 H 5.515047 0.000000 38 H 5.915876 1.773230 0.000000 39 H 6.021856 1.774318 1.774082 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2911428 0.2147154 0.1532473 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 514 basis functions, 868 primitive gaussians, 536 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2056.0010133466 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2055.9688777431 Hartrees. One-electron integrals computed using PRISM. NBasis= 514 RedAO= T NBF= 514 NBsUse= 514 1.00D-06 NBFU= 514 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.14D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1520.46874425 A.U. after 5 cycles Convg = 0.2833D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 514 NBasis= 514 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 514 NOA= 86 NOB= 86 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.13614960D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010645 -0.000010673 -0.000013730 2 16 0.000075662 0.000007099 -0.000020557 3 7 0.000025430 -0.000016815 -0.000049857 4 6 0.000021458 0.000032782 -0.000008007 5 6 0.000019578 0.000038479 -0.000021849 6 13 -0.000067514 -0.000050174 0.000046617 7 8 0.000012568 -0.000012087 0.000034353 8 6 -0.000024836 -0.000011519 -0.000007204 9 6 -0.000035330 -0.000017793 -0.000010044 10 6 -0.000012156 -0.000023872 -0.000019997 11 6 0.000022206 -0.000023448 -0.000026712 12 6 0.000033999 -0.000016494 -0.000024386 13 6 0.000023225 0.000179791 0.000066673 14 6 0.000024727 0.000212387 0.000066766 15 6 0.000017630 0.000095352 -0.000025356 16 6 0.000012877 -0.000053431 -0.000119746 17 6 0.000012137 -0.000079289 -0.000116299 18 6 -0.000060292 0.000046696 -0.000002173 19 8 -0.000100325 -0.000114283 0.000039584 20 6 0.000068451 -0.000044793 0.000063077 21 7 0.000035685 -0.000042977 0.000044400 22 6 -0.000081625 -0.000112589 0.000093652 23 1 0.000001338 0.000006536 0.000003104 24 1 -0.000003742 -0.000000627 0.000000081 25 1 -0.000005329 -0.000001626 -0.000000417 26 1 -0.000001842 -0.000002436 -0.000001912 27 1 0.000003249 -0.000002363 -0.000002948 28 1 0.000005321 -0.000001197 -0.000002645 29 1 0.000002520 0.000022614 0.000011522 30 1 0.000002358 0.000027543 0.000011951 31 1 0.000001598 0.000010060 -0.000002223 32 1 0.000000307 -0.000012043 -0.000016842 33 1 0.000000709 -0.000015806 -0.000016421 34 1 -0.000007177 0.000003731 -0.000000083 35 1 -0.000007785 0.000004984 -0.000000438 36 1 -0.000002951 0.000007345 -0.000000889 37 1 -0.000003203 -0.000011266 0.000010847 38 1 -0.000009575 -0.000008967 0.000007959 39 1 -0.000009996 -0.000008832 0.000010149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212387 RMS 0.000045768 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000404 Magnitude of corrector gradient = 0.0004953422 Magnitude of analytic gradient = 0.0004950529 Magnitude of difference = 0.0000072108 Angle between gradients (degrees)= 0.8336 Pt131 Step number 4 out of a maximum of 150 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 90 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17232 NET REACTION COORDINATE UP TO THIS POINT = 15.51126 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 4 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001498 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -1520.444117 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02463 -15.51126 2 -0.02460 -15.33894 3 -0.02457 -15.16658 4 -0.02455 -14.99416 5 -0.02452 -14.82177 6 -0.02449 -14.64934 7 -0.02446 -14.47688 8 -0.02443 -14.30443 9 -0.02440 -14.13198 10 -0.02437 -13.95952 11 -0.02434 -13.78705 12 -0.02431 -13.61467 13 -0.02428 -13.44221 14 -0.02425 -13.26974 15 -0.02422 -13.09728 16 -0.02418 -12.92482 17 -0.02415 -12.75237 18 -0.02412 -12.57992 19 -0.02408 -12.40747 20 -0.02405 -12.23502 21 -0.02401 -12.06257 22 -0.02397 -11.89021 23 -0.02394 -11.71776 24 -0.02390 -11.54533 25 -0.02386 -11.37295 26 -0.02382 -11.20062 27 -0.02378 -11.02818 28 -0.02374 -10.85579 29 -0.02369 -10.68340 30 -0.02365 -10.51097 31 -0.02361 -10.33858 32 -0.02356 -10.16647 33 -0.02351 -9.99409 34 -0.02347 -9.82176 35 -0.02342 -9.64940 36 -0.02337 -9.47702 37 -0.02331 -9.30466 38 -0.02326 -9.13238 39 -0.02320 -8.96005 40 -0.02314 -8.78769 41 -0.02308 -8.61533 42 -0.02301 -8.44302 43 -0.02295 -8.27071 44 -0.02288 -8.09836 45 -0.02280 -7.92606 46 -0.02273 -7.75380 47 -0.02265 -7.58156 48 -0.02256 -7.40939 49 -0.02246 -7.23729 50 -0.02236 -7.06528 51 -0.02225 -6.89318 52 -0.02213 -6.72117 53 -0.02200 -6.54898 54 -0.02185 -6.37678 55 -0.02169 -6.20458 56 -0.02151 -6.03242 57 -0.02131 -5.86019 58 -0.02109 -5.68791 59 -0.02085 -5.51563 60 -0.02059 -5.34334 61 -0.02029 -5.17092 62 -0.01998 -4.99874 63 -0.01963 -4.82682 64 -0.01925 -4.65446 65 -0.01884 -4.48204 66 -0.01840 -4.30972 67 -0.01792 -4.13731 68 -0.01740 -3.96490 69 -0.01685 -3.79253 70 -0.01625 -3.62013 71 -0.01561 -3.44771 72 -0.01494 -3.27529 73 -0.01422 -3.10299 74 -0.01345 -2.93057 75 -0.01265 -2.75815 76 -0.01182 -2.58577 77 -0.01093 -2.41339 78 -0.01001 -2.24100 79 -0.00906 -2.06861 80 -0.00807 -1.89624 81 -0.00706 -1.72382 82 -0.00605 -1.55143 83 -0.00507 -1.37901 84 -0.00411 -1.20659 85 -0.00320 -1.03417 86 -0.00235 -0.86174 87 -0.00158 -0.68930 88 -0.00093 -0.51686 89 -0.00044 -0.34441 90 -0.00012 -0.17214 91 0.00000 0.00000 92 -0.00008 0.16874 93 -0.00038 0.34110 94 -0.00090 0.51356 95 -0.00165 0.68601 96 -0.00261 0.85847 97 -0.00378 1.03093 98 -0.00513 1.20339 99 -0.00663 1.37585 100 -0.00824 1.54831 101 -0.00991 1.72077 102 -0.01158 1.89322 103 -0.01319 2.06563 104 -0.01468 2.23781 105 -0.01599 2.40971 106 -0.01708 2.58106 107 -0.01792 2.75103 108 -0.01855 2.91760 109 -0.01902 3.08321 110 -0.01939 3.25141 111 -0.01967 3.41974 112 -0.01989 3.58927 113 -0.02006 3.75848 114 -0.02019 3.92730 115 -0.02029 4.09636 116 -0.02038 4.26631 117 -0.02046 4.43746 118 -0.02053 4.60916 119 -0.02059 4.78110 120 -0.02065 4.95318 121 -0.02071 5.12532 122 -0.02076 5.29762 123 -0.02080 5.46986 124 -0.02085 5.64198 125 -0.02089 5.81137 126 -0.02094 5.98199 127 -0.02099 6.15270 128 -0.02102 6.30088 129 -0.02106 6.46861 130 -0.02109 6.63646 131 -0.02112 6.80731 132 -0.02115 6.97938 -------------------------------------------------------------------------- Total number of points: 131 Total number of gradient calculations: 456 Total number of Hessian calculations: 14 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.908494 -1.408900 -0.643094 2 16 0 1.260012 -0.022615 -1.586588 3 7 0 -0.419052 -0.031537 -1.345391 4 6 0 -0.937041 -0.717736 -0.395455 5 6 0 -2.368255 -0.697193 -0.127170 6 13 0 1.142565 2.456265 0.454162 7 8 0 1.770936 1.214050 -0.844562 8 6 0 1.816258 -2.662436 -1.241254 9 6 0 2.303094 -3.768712 -0.560836 10 6 0 2.881145 -3.610123 0.694979 11 6 0 2.975984 -2.350287 1.272839 12 6 0 2.489430 -1.233807 0.604013 13 6 0 -2.841069 -1.370292 1.001226 14 6 0 -4.196582 -1.361720 1.295397 15 6 0 -5.077782 -0.680831 0.464705 16 6 0 -4.609312 -0.003261 -0.659547 17 6 0 -3.258718 -0.008616 -0.957371 18 6 0 2.759508 3.351184 1.057509 19 8 0 -0.139949 3.359242 -0.245826 20 6 0 -0.043831 0.450497 2.451306 21 7 0 0.416791 1.227333 1.706375 22 6 0 -1.491488 3.081905 -0.439382 23 1 0 -0.335624 -1.352633 0.260298 24 1 0 1.368603 -2.774492 -2.223600 25 1 0 2.237055 -4.751016 -1.012679 26 1 0 3.264695 -4.475407 1.222817 27 1 0 3.427197 -2.230057 2.250037 28 1 0 2.553920 -0.249668 1.047234 29 1 0 -2.139458 -1.869930 1.660060 30 1 0 -4.563564 -1.875199 2.175729 31 1 0 -6.137276 -0.671537 0.694705 32 1 0 -5.301908 0.531260 -1.298655 33 1 0 -2.873805 0.514121 -1.824213 34 1 0 2.546836 4.061664 1.862935 35 1 0 3.235321 3.913510 0.247721 36 1 0 3.501889 2.641543 1.439156 37 1 0 -1.888324 2.373193 0.303670 38 1 0 -1.669294 2.648951 -1.434238 39 1 0 -2.078783 4.005097 -0.366270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797914 0.000000 3 N 2.794247 1.696323 0.000000 4 C 2.938724 2.594038 1.281233 0.000000 5 C 4.366152 3.968536 2.393022 1.456288 0.000000 6 Al 4.090246 3.212990 3.444734 3.888559 4.754798 7 O 2.634270 1.530029 2.568728 3.356580 4.615236 8 C 1.391996 2.719801 3.453850 3.475325 4.755366 9 C 2.393990 4.021621 4.689572 4.453570 5.607478 10 C 2.753520 4.550146 5.278322 4.912585 6.059479 11 C 2.386743 4.066809 4.874217 4.556335 5.766596 12 C 1.386874 2.788761 3.702012 3.606379 4.941628 13 C 5.026293 5.033079 3.628367 2.449872 1.396386 14 C 6.405617 6.314544 4.797175 3.728044 2.409995 15 C 7.110932 6.693929 5.040020 4.229300 2.773467 16 C 6.667675 5.942116 4.246112 3.750440 2.405682 17 C 5.362802 4.562349 2.866145 2.491744 1.398677 18 C 5.125883 4.541174 5.226851 5.686096 6.639787 19 O 5.204721 3.898012 3.575518 4.156861 4.629697 20 C 4.104173 4.269477 3.845524 3.204160 3.656320 21 N 3.833394 3.621740 3.405387 3.167625 3.849957 22 C 5.636374 4.304054 3.415332 3.840132 3.892015 23 H 2.419782 2.779566 2.080983 1.093073 2.170559 24 H 2.157388 2.826730 3.389803 3.590035 4.761754 25 H 3.378503 4.862279 5.425779 5.169448 6.198911 26 H 3.837234 5.633725 6.317725 5.864595 6.915742 27 H 3.369119 4.928406 5.705630 5.322811 6.448880 28 H 2.148861 2.943259 3.822407 3.806212 5.080090 29 H 4.680062 5.050712 3.920742 2.645468 2.149849 30 H 7.074654 7.176429 5.742330 4.593733 3.392701 31 H 8.189494 7.768221 6.104890 5.313476 3.857675 32 H 7.495590 6.591546 4.915405 4.629020 3.389365 33 H 5.288046 4.175283 2.559849 2.703678 2.145417 34 H 6.051011 5.498769 5.986997 6.330907 7.124981 35 H 5.557164 4.770704 5.608551 6.266635 7.266305 36 H 4.825014 4.612904 5.502076 5.861284 6.932469 37 H 5.442097 4.384632 3.265102 3.308710 3.137392 38 H 5.467416 3.967532 2.959057 3.598590 3.659734 39 H 6.729515 5.372075 4.473007 4.858968 4.717254 6 7 8 9 10 6 Al 0.000000 7 O 1.903847 0.000000 8 C 5.434095 3.896993 0.000000 9 C 6.413064 5.019125 1.387021 0.000000 10 C 6.315197 5.184148 2.404390 1.391533 0.000000 11 C 5.209087 4.317409 2.786227 2.413933 1.389282 12 C 3.931046 2.933701 2.428817 2.795951 2.410103 13 C 5.550780 5.599674 5.328137 5.886839 6.152590 14 C 6.617490 6.842901 6.654375 7.175306 7.450506 15 C 6.966649 7.225628 7.373251 8.066231 8.484002 16 C 6.354031 6.497973 6.978363 7.872086 8.423250 17 C 5.238259 5.177360 5.733998 6.725275 7.307464 18 C 1.944071 3.026960 6.506739 7.315756 6.971802 19 O 1.717614 2.934590 6.409230 7.541580 7.654030 20 C 3.069075 3.839158 5.175449 5.690587 5.303659 21 N 1.898699 2.888107 5.077137 5.801626 5.522404 22 C 2.850980 3.781067 6.676948 7.832278 8.074029 23 H 4.090272 3.499453 2.932718 3.670768 3.953835 24 H 5.880673 4.239349 1.085336 2.150937 3.391779 25 H 7.436022 5.985611 2.142775 1.083256 2.152344 26 H 7.289878 6.235005 3.384742 2.146045 1.083715 27 H 5.514192 4.917480 3.869262 3.395891 2.149642 28 H 3.108975 2.516829 3.406284 3.877174 3.394675 29 H 5.562538 5.574518 4.969243 5.317333 5.400566 30 H 7.367854 7.667562 7.279948 7.630543 7.786288 31 H 7.926985 8.274334 8.424388 9.077925 9.485104 32 H 6.950485 7.120220 7.802004 8.767565 9.385520 33 H 5.009406 4.798253 5.694474 6.836598 7.514995 34 H 2.556154 4.005180 7.441992 8.200541 7.767381 35 H 2.558478 3.259538 6.890127 7.780704 7.545232 36 H 2.563387 3.201453 6.177227 6.821177 6.326330 37 H 3.035760 4.006525 6.439587 7.485878 7.661660 38 H 3.392601 3.773837 6.355875 7.597968 8.025962 39 H 3.667298 4.779021 7.771288 8.925851 9.149793 11 12 13 14 15 11 C 0.000000 12 C 1.389457 0.000000 13 C 5.905275 5.347021 0.000000 14 C 7.240406 6.722881 1.387093 0.000000 15 C 8.264581 7.588668 2.401269 1.389306 0.000000 16 C 8.171864 7.314572 2.784533 2.416105 1.393739 17 C 7.023444 6.081136 2.421713 2.790242 2.404822 18 C 5.709641 4.615273 7.325433 8.405668 8.833554 19 O 6.679379 5.360220 5.587458 6.412420 6.419443 20 C 4.283977 3.559042 3.639031 4.676066 5.528756 21 N 4.420044 3.401212 4.225938 5.306158 5.947535 22 C 7.238696 5.963368 4.870193 5.483867 5.276084 23 H 3.603789 2.848366 2.612766 3.997314 4.793867 24 H 3.871525 3.409598 5.485674 6.734282 7.291521 25 H 3.396043 3.879194 6.424364 7.629301 8.500347 26 H 2.145225 3.389974 6.853553 8.085231 9.196219 27 H 1.083035 2.140401 6.449023 7.732229 8.827354 28 H 2.154445 1.081264 5.510338 6.845986 7.666036 29 H 5.152517 4.790250 1.084416 2.150120 3.387709 30 H 7.608265 7.254406 2.145082 1.083199 2.149077 31 H 9.284607 8.645486 3.383369 2.145571 1.084211 32 H 9.134516 8.212220 3.867955 3.396208 2.151473 33 H 7.212252 6.141320 3.396349 3.873046 3.394786 34 H 6.453332 5.443362 7.699235 8.672305 9.087415 35 H 6.352422 5.213268 8.087574 9.173814 9.500671 36 H 5.022211 4.091561 7.517961 8.678321 9.251945 37 H 6.849237 5.680263 3.925301 4.501239 4.418783 38 H 7.341611 6.043614 4.843435 5.470245 5.129447 39 H 8.284216 7.018271 5.598744 6.004076 5.625161 16 17 18 19 20 16 C 0.000000 17 C 1.383052 0.000000 18 C 8.276478 7.181020 0.000000 19 O 5.608279 4.644942 3.178930 0.000000 20 C 5.543187 4.708010 4.267947 3.967942 0.000000 21 N 5.689786 4.704517 3.228017 2.943822 1.170714 22 C 4.391759 3.597601 4.514882 1.393211 4.168465 23 H 4.575078 3.439997 5.686939 4.743018 2.852531 24 H 6.772109 5.537645 7.086903 6.618914 5.852373 25 H 8.338983 7.259266 8.378800 8.486136 6.652621 26 H 9.248966 8.201241 7.844620 8.667770 6.059707 27 H 8.832315 7.741042 5.746145 7.084782 4.390207 28 H 7.367884 6.153317 3.606731 4.685421 3.034791 29 H 3.868489 3.401203 7.184913 5.913939 3.225229 30 H 3.397798 3.873380 9.066029 7.268540 5.090461 31 H 2.148317 3.384511 9.770705 7.286955 6.440083 32 H 1.083449 2.140693 8.859453 5.979277 6.458800 33 H 2.153164 1.082971 6.934512 4.249704 5.127656 34 H 8.607960 7.630581 1.094862 3.486987 4.483109 35 H 8.814902 7.681658 1.094698 3.455901 5.253674 36 H 8.785848 7.646731 1.095617 4.076426 4.289203 37 H 3.738863 3.023445 4.809063 2.081119 3.422171 38 H 4.034610 3.133103 5.129934 2.062943 4.751083 39 H 4.749370 4.225107 5.085647 2.047123 4.971413 21 22 23 24 25 21 N 0.000000 22 C 3.418368 0.000000 23 H 3.051802 4.635807 0.000000 24 H 5.689047 6.757288 3.331039 0.000000 25 H 6.815224 8.693984 4.448388 2.475315 0.000000 26 H 6.392623 9.082794 4.862145 4.285564 2.475771 27 H 4.616455 7.722913 4.346004 4.954558 4.291502 28 H 2.680171 5.447453 3.191436 4.298612 4.960421 29 H 4.016167 5.417397 2.341100 5.311077 5.882012 30 H 5.886420 6.391349 4.670913 7.439988 8.042679 31 H 6.898187 6.079295 5.857625 8.323289 9.470308 32 H 6.497557 4.665130 5.535645 7.501949 9.209788 33 H 4.878703 3.228323 3.777872 5.382612 7.382489 34 H 3.548948 4.750648 6.339687 8.051151 9.275152 35 H 4.157803 4.848341 6.362709 7.370307 8.812443 36 H 3.404295 5.353190 5.663007 6.877509 7.890578 37 H 2.931575 1.100854 4.036650 6.594948 8.337019 38 H 4.029417 1.099456 4.545636 6.266231 8.378353 39 H 4.270798 1.096605 5.668903 7.829238 9.783344 26 27 28 29 30 26 H 0.000000 27 H 2.474507 0.000000 28 H 4.288694 2.476143 0.000000 29 H 6.015361 5.609405 5.002859 0.000000 30 H 8.303660 7.998982 7.387451 2.478353 0.000000 31 H 10.156051 9.814641 8.708567 4.283760 2.473621 32 H 10.237735 9.819133 8.235720 4.951848 4.290401 33 H 8.477084 7.989533 6.187793 4.285221 4.956174 34 H 8.591080 6.364797 4.387825 7.562163 9.268331 35 H 8.445448 6.464479 4.293667 8.020669 9.901968 36 H 7.124187 4.939189 3.067792 7.226824 9.273351 37 H 8.619847 7.296097 5.212085 4.461721 5.358204 38 H 9.064252 7.959449 5.691682 5.496910 6.471213 39 H 10.148738 8.719978 6.446934 6.214952 6.871227 31 32 33 34 35 31 H 0.000000 32 H 2.473468 0.000000 33 H 4.289636 2.484389 0.000000 34 H 9.959003 9.168543 7.454090 0.000000 35 H 10.443564 9.312099 7.291788 1.762066 0.000000 36 H 10.219795 9.458105 7.471611 1.763083 1.763087 37 H 5.241839 4.196751 2.992525 4.995286 5.350463 38 H 5.959941 4.207004 2.482021 5.535599 5.336980 39 H 6.282351 4.829639 3.865821 5.135066 5.350241 36 37 38 39 36 H 0.000000 37 H 5.515047 0.000000 38 H 5.915876 1.773230 0.000000 39 H 6.021856 1.774318 1.774082 0.000000 Symmetry turned off by external request. Stoichiometry C16H17AlN2O2S Framework group C1[X(C16H17AlN2O2S)] Deg. of freedom 111 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2911428 0.2147154 0.1532473 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.18722 -56.13371 -19.27659 -19.17594 -14.48088 Alpha occ. eigenvalues -- -14.39796 -10.38512 -10.35256 -10.33619 -10.32850 Alpha occ. eigenvalues -- -10.32660 -10.32577 -10.32270 -10.32126 -10.31567 Alpha occ. eigenvalues -- -10.31448 -10.31268 -10.30823 -10.30807 -10.29164 Alpha occ. eigenvalues -- -10.27710 -10.21954 -8.21628 -6.16499 -6.16350 Alpha occ. eigenvalues -- -6.15617 -4.20748 -2.74913 -2.74782 -2.74383 Alpha occ. eigenvalues -- -1.19212 -1.07316 -1.04659 -1.00723 -0.98753 Alpha occ. eigenvalues -- -0.98161 -0.91933 -0.89063 -0.89013 -0.87318 Alpha occ. eigenvalues -- -0.83809 -0.76719 -0.74539 -0.74376 -0.73313 Alpha occ. eigenvalues -- -0.72939 -0.72242 -0.68787 -0.65833 -0.64597 Alpha occ. eigenvalues -- -0.63322 -0.60261 -0.59349 -0.58755 -0.57462 Alpha occ. eigenvalues -- -0.56600 -0.55570 -0.55297 -0.54633 -0.53488 Alpha occ. eigenvalues -- -0.53094 -0.52034 -0.50398 -0.49681 -0.49444 Alpha occ. eigenvalues -- -0.48817 -0.48283 -0.47022 -0.46711 -0.45934 Alpha occ. eigenvalues -- -0.45266 -0.44614 -0.44395 -0.44176 -0.41850 Alpha occ. eigenvalues -- -0.41042 -0.39866 -0.38709 -0.37356 -0.37027 Alpha occ. eigenvalues -- -0.36309 -0.35379 -0.35033 -0.34376 -0.33215 Alpha occ. eigenvalues -- -0.32076 Alpha virt. eigenvalues -- -0.03386 0.00163 0.02261 0.04065 0.05932 Alpha virt. eigenvalues -- 0.08763 0.09477 0.10295 0.11146 0.11685 Alpha virt. eigenvalues -- 0.12131 0.12699 0.13208 0.13825 0.14287 Alpha virt. eigenvalues -- 0.14699 0.15374 0.15678 0.16885 0.17466 Alpha virt. eigenvalues -- 0.18410 0.18448 0.19287 0.19954 0.20449 Alpha virt. eigenvalues -- 0.21179 0.21552 0.22261 0.22958 0.23148 Alpha virt. eigenvalues -- 0.23759 0.24983 0.25885 0.26347 0.28806 Alpha virt. eigenvalues -- 0.29234 0.29991 0.30464 0.30844 0.31438 Alpha virt. eigenvalues -- 0.32158 0.32998 0.33172 0.33536 0.34207 Alpha virt. eigenvalues -- 0.34386 0.35602 0.35638 0.36158 0.38397 Alpha virt. eigenvalues -- 0.39369 0.39675 0.40347 0.41692 0.42302 Alpha virt. eigenvalues -- 0.42314 0.43548 0.44209 0.44419 0.45393 Alpha virt. eigenvalues -- 0.45621 0.46115 0.46714 0.47118 0.47219 Alpha virt. eigenvalues -- 0.47648 0.48497 0.48888 0.49366 0.49972 Alpha virt. eigenvalues -- 0.50304 0.50473 0.50820 0.51495 0.52362 Alpha virt. eigenvalues -- 0.52987 0.54380 0.55065 0.55472 0.56247 Alpha virt. eigenvalues -- 0.58127 0.58816 0.59777 0.61084 0.61876 Alpha virt. eigenvalues -- 0.62729 0.62831 0.63998 0.64323 0.65376 Alpha virt. eigenvalues -- 0.65584 0.65970 0.66615 0.66965 0.67543 Alpha virt. eigenvalues -- 0.67740 0.68041 0.68428 0.69059 0.69535 Alpha virt. eigenvalues -- 0.69903 0.70247 0.70891 0.71401 0.72135 Alpha virt. eigenvalues -- 0.72909 0.73307 0.73554 0.73842 0.75123 Alpha virt. eigenvalues -- 0.75433 0.76406 0.77004 0.77758 0.78697 Alpha virt. eigenvalues -- 0.79165 0.79657 0.80352 0.80609 0.81435 Alpha virt. eigenvalues -- 0.82153 0.82984 0.83577 0.84654 0.85920 Alpha virt. eigenvalues -- 0.86468 0.87114 0.88768 0.90045 0.90420 Alpha virt. eigenvalues -- 0.90688 0.91095 0.91867 0.92586 0.92956 Alpha virt. eigenvalues -- 0.93601 0.94568 0.95395 0.96141 0.97397 Alpha virt. eigenvalues -- 0.98773 0.99020 1.00542 1.01914 1.02337 Alpha virt. eigenvalues -- 1.02721 1.03685 1.04017 1.04766 1.05225 Alpha virt. eigenvalues -- 1.06166 1.06879 1.07891 1.08792 1.10249 Alpha virt. eigenvalues -- 1.11339 1.11560 1.12776 1.13214 1.14400 Alpha virt. eigenvalues -- 1.15101 1.15387 1.15939 1.17194 1.18132 Alpha virt. eigenvalues -- 1.19203 1.20135 1.20455 1.20799 1.22182 Alpha virt. eigenvalues -- 1.24301 1.28807 1.30309 1.31353 1.32128 Alpha virt. eigenvalues -- 1.32755 1.33477 1.34416 1.36897 1.37707 Alpha virt. eigenvalues -- 1.40730 1.42061 1.43229 1.44443 1.45950 Alpha virt. eigenvalues -- 1.48204 1.49484 1.50544 1.51352 1.52304 Alpha virt. eigenvalues -- 1.53156 1.54098 1.54516 1.55307 1.57273 Alpha virt. eigenvalues -- 1.58026 1.58432 1.58952 1.59331 1.60527 Alpha virt. eigenvalues -- 1.60810 1.61735 1.62260 1.62634 1.63240 Alpha virt. eigenvalues -- 1.64869 1.66220 1.66531 1.67248 1.67929 Alpha virt. eigenvalues -- 1.68677 1.69096 1.69525 1.70826 1.71918 Alpha virt. eigenvalues -- 1.73886 1.74619 1.75984 1.76755 1.77265 Alpha virt. eigenvalues -- 1.77820 1.78779 1.79280 1.79445 1.80180 Alpha virt. eigenvalues -- 1.81424 1.81709 1.83285 1.83635 1.84362 Alpha virt. eigenvalues -- 1.85144 1.85697 1.86416 1.87146 1.88681 Alpha virt. eigenvalues -- 1.90492 1.91906 1.93170 1.94339 1.96083 Alpha virt. eigenvalues -- 1.96872 1.97040 1.97764 1.98406 1.98559 Alpha virt. eigenvalues -- 1.99228 1.99931 2.00594 2.01383 2.02228 Alpha virt. eigenvalues -- 2.04467 2.05359 2.06882 2.07305 2.07719 Alpha virt. eigenvalues -- 2.12533 2.12970 2.14261 2.14921 2.15689 Alpha virt. eigenvalues -- 2.16846 2.18093 2.19088 2.19978 2.22308 Alpha virt. eigenvalues -- 2.23023 2.25291 2.26638 2.28236 2.31396 Alpha virt. eigenvalues -- 2.32311 2.32881 2.34265 2.35686 2.36432 Alpha virt. eigenvalues -- 2.38142 2.38529 2.39548 2.40403 2.41636 Alpha virt. eigenvalues -- 2.44099 2.44790 2.46404 2.47761 2.50201 Alpha virt. eigenvalues -- 2.51218 2.52433 2.53819 2.55868 2.56471 Alpha virt. eigenvalues -- 2.57183 2.58188 2.58826 2.60972 2.62803 Alpha virt. eigenvalues -- 2.64819 2.65010 2.65184 2.65935 2.66314 Alpha virt. eigenvalues -- 2.66429 2.67168 2.67752 2.67909 2.69169 Alpha virt. eigenvalues -- 2.69464 2.70477 2.70645 2.71226 2.71469 Alpha virt. eigenvalues -- 2.72363 2.73000 2.74197 2.75576 2.77233 Alpha virt. eigenvalues -- 2.78332 2.80618 2.81644 2.83148 2.84397 Alpha virt. eigenvalues -- 2.85229 2.86031 2.87608 2.88131 2.89227 Alpha virt. eigenvalues -- 2.90622 2.91318 2.91804 2.92130 2.93480 Alpha virt. eigenvalues -- 2.94572 2.95190 2.97262 2.97531 2.98295 Alpha virt. eigenvalues -- 2.99440 3.00297 3.00769 3.02394 3.03956 Alpha virt. eigenvalues -- 3.05454 3.06739 3.11878 3.13366 3.14618 Alpha virt. eigenvalues -- 3.15767 3.18156 3.20600 3.21252 3.25237 Alpha virt. eigenvalues -- 3.27922 3.28401 3.30796 3.32585 3.33307 Alpha virt. eigenvalues -- 3.41036 3.43363 3.43788 3.44589 3.49334 Alpha virt. eigenvalues -- 3.50097 3.54536 3.55293 3.55742 3.57192 Alpha virt. eigenvalues -- 3.66524 3.69081 3.70490 3.74708 3.85815 Alpha virt. eigenvalues -- 3.88153 3.88677 3.90287 3.91600 3.97696 Alpha virt. eigenvalues -- 4.01841 4.04154 4.05037 4.06184 4.09998 Alpha virt. eigenvalues -- 4.10292 4.13785 4.18024 4.19538 4.20167 Alpha virt. eigenvalues -- 4.20701 4.22451 4.37401 4.69904 4.71958 Alpha virt. eigenvalues -- 4.77332 4.90554 4.92281 5.03365 5.05844 Alpha virt. eigenvalues -- 5.11701 5.16851 5.23244 5.69200 7.99565 Alpha virt. eigenvalues -- 8.26371 8.38797 8.47722 17.42141 17.49037 Alpha virt. eigenvalues -- 17.52054 23.59731 23.65840 24.00366 24.02897 Alpha virt. eigenvalues -- 24.03630 24.04456 24.05100 24.05506 24.08547 Alpha virt. eigenvalues -- 24.09963 24.18370 24.18530 24.20483 24.22946 Alpha virt. eigenvalues -- 24.30260 24.31573 35.70108 35.80642 49.97062 Alpha virt. eigenvalues -- 50.09087 120.71808 189.19424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.846359 0.078338 -0.021836 -0.018223 -0.001317 -0.003136 2 S 0.078338 14.868386 0.136452 -0.061849 0.016379 -0.021210 3 N -0.021836 0.136452 6.920036 0.556978 -0.069996 0.005734 4 C -0.018223 -0.061849 0.556978 4.845407 0.182367 0.002568 5 C -0.001317 0.016379 -0.069996 0.182367 5.415643 -0.007400 6 Al -0.003136 -0.021210 0.005734 0.002568 -0.007400 10.849046 7 O -0.042444 0.226125 -0.039687 0.000466 -0.000487 0.136146 8 C 0.395675 -0.035580 0.001570 -0.003288 -0.000262 0.000383 9 C -0.056692 0.001409 -0.000199 -0.000231 -0.000030 -0.000109 10 C -0.047815 -0.000999 0.000060 -0.000034 -0.000012 -0.000020 11 C -0.049420 0.004780 -0.000214 -0.000126 -0.000015 -0.000272 12 C 0.394573 -0.037373 -0.001237 0.001471 0.000108 0.002340 13 C -0.000003 -0.000329 0.002954 -0.068102 0.490239 0.000399 14 C 0.000002 0.000025 -0.000251 0.008502 -0.046562 0.000015 15 C 0.000000 0.000000 0.000038 -0.000847 -0.038260 0.000030 16 C 0.000002 0.000020 0.000433 0.011226 -0.059382 -0.000020 17 C 0.000173 -0.001523 0.009047 -0.044034 0.439307 -0.000391 18 C 0.000072 0.001755 0.000026 -0.000017 -0.000003 0.383552 19 O 0.000019 0.000001 0.000207 -0.000461 0.000103 0.386259 20 C -0.000975 0.001418 -0.001445 -0.003964 -0.000243 0.003751 21 N -0.001508 0.004438 -0.003370 0.005240 -0.000140 0.199648 22 C 0.000008 -0.000217 -0.002806 -0.000306 -0.001610 -0.041003 23 H 0.007844 -0.038187 -0.065953 0.441766 -0.107038 0.003612 24 H -0.048278 -0.005366 0.002143 0.000446 -0.000042 0.000034 25 H 0.008342 -0.000101 0.000000 -0.000006 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0.000000 0.006939 -0.040541 16 C 0.000000 0.000000 0.000000 0.000000 -0.001051 0.006347 17 C 0.000000 0.000000 0.000000 0.000002 0.005230 -0.000472 18 C 0.000000 0.000000 -0.000009 0.002153 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 -0.000139 -0.000002 0.000000 20 C 0.000000 0.000000 0.000197 0.003980 0.008351 -0.000032 21 N 0.000000 0.000000 -0.000013 0.009056 -0.000691 0.000001 22 C 0.000000 0.000000 0.000000 0.000007 -0.000005 0.000000 23 H -0.000003 0.000016 0.000020 0.000485 0.000480 0.000022 24 H -0.006459 -0.000181 0.000028 -0.000089 -0.000001 0.000000 25 H 0.527141 -0.006579 -0.000183 0.000039 0.000000 0.000000 26 H -0.006579 0.526396 -0.006539 -0.000168 0.000000 0.000000 27 H -0.000183 -0.006539 0.519772 -0.006465 0.000001 0.000000 28 H 0.000039 -0.000168 -0.006465 0.478337 0.000011 0.000000 29 H 0.000000 0.000000 0.000001 0.000011 0.514679 -0.006608 30 H 0.000000 0.000000 0.000000 0.000000 -0.006608 0.533431 31 H 0.000000 0.000000 0.000000 0.000000 -0.000176 -0.006739 32 H 0.000000 0.000000 0.000000 0.000000 0.000042 -0.000207 33 H 0.000000 0.000000 0.000000 0.000001 -0.000144 0.000045 34 H 0.000000 0.000000 0.000000 -0.000233 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 -0.000295 0.000000 0.000000 36 H 0.000000 0.000000 -0.000007 0.001856 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000059 0.000099 -0.000001 38 H 0.000000 0.000000 0.000000 0.000006 -0.000002 0.000000 39 H 0.000000 0.000000 0.000000 -0.000004 -0.000001 0.000000 31 32 33 34 35 36 1 C 0.000000 0.000000 0.000051 -0.000001 0.000002 -0.000067 2 S 0.000000 -0.000002 -0.000552 -0.000088 -0.000108 -0.000250 3 N 0.000000 -0.000019 0.008148 0.000001 0.000000 -0.000004 4 C 0.000024 -0.000371 -0.013025 0.000000 -0.000001 0.000002 5 C -0.001006 0.007333 -0.037140 0.000000 0.000000 -0.000001 6 Al 0.000000 -0.000005 -0.000313 -0.021304 -0.017481 -0.020682 7 O 0.000000 0.000000 -0.000006 0.000290 -0.000780 -0.000624 8 C 0.000000 0.000000 -0.000005 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000011 12 C 0.000000 0.000000 -0.000001 0.000025 0.000029 -0.000117 13 C 0.007415 -0.000379 0.005470 0.000000 0.000000 0.000000 14 C -0.039868 0.006260 -0.000739 0.000000 0.000000 0.000000 15 C 0.423918 -0.039900 0.006053 0.000000 0.000000 0.000000 16 C -0.040479 0.423519 -0.035008 0.000000 0.000000 0.000000 17 C 0.007286 -0.037838 0.425480 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.388745 0.386808 0.383430 19 O 0.000000 0.000000 -0.000292 -0.001375 -0.000908 0.000395 20 C 0.000001 -0.000001 0.000014 -0.000084 -0.000006 -0.000191 21 N 0.000000 0.000000 0.000024 -0.000767 0.000489 -0.000736 22 C 0.000000 0.000020 0.000377 -0.000023 -0.000025 -0.000030 23 H -0.000001 0.000006 0.000604 0.000001 0.000001 0.000004 24 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000007 28 H 0.000000 0.000000 0.000001 -0.000233 -0.000295 0.001856 29 H -0.000176 0.000042 -0.000144 0.000000 0.000000 0.000000 30 H -0.006739 -0.000207 0.000045 0.000000 0.000000 0.000000 31 H 0.534002 -0.006676 -0.000173 0.000000 0.000000 0.000000 32 H -0.006676 0.532515 -0.006026 0.000000 0.000000 0.000000 33 H -0.000173 -0.006026 0.502797 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.541228 -0.021337 -0.023867 35 H 0.000000 0.000000 0.000000 -0.021337 0.540419 -0.023752 36 H 0.000000 0.000000 0.000000 -0.023867 -0.023752 0.563921 37 H 0.000003 0.000006 -0.000550 -0.000028 -0.000025 0.000016 38 H 0.000000 0.000009 0.004114 -0.000023 -0.000007 0.000000 39 H 0.000000 0.000001 -0.000326 0.000073 0.000033 -0.000002 37 38 39 1 C 0.000016 0.000000 0.000001 2 S -0.000262 -0.000039 0.000024 3 N -0.002067 0.000203 0.000149 4 C -0.000375 0.000473 -0.000038 5 C -0.001298 -0.000871 0.000196 6 Al -0.012337 -0.007871 -0.001601 7 O -0.000285 0.000502 -0.000075 8 C 0.000002 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 12 C -0.000012 0.000007 0.000000 13 C -0.000150 -0.000091 0.000010 14 C -0.000068 0.000004 -0.000003 15 C 0.000080 -0.000032 0.000002 16 C -0.000378 0.000280 0.000107 17 C 0.001397 0.001519 -0.000163 18 C -0.000098 -0.000079 0.000027 19 O -0.039140 -0.040280 -0.035982 20 C 0.003986 -0.000134 -0.000056 21 N 0.006228 -0.000317 -0.000182 22 C 0.404395 0.401166 0.400785 23 H -0.000053 0.000053 -0.000003 24 H 0.000000 0.000001 0.000000 25 H 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 28 H 0.000059 0.000006 -0.000004 29 H 0.000099 -0.000002 -0.000001 30 H -0.000001 0.000000 0.000000 31 H 0.000003 0.000000 0.000000 32 H 0.000006 0.000009 0.000001 33 H -0.000550 0.004114 -0.000326 34 H -0.000028 -0.000023 0.000073 35 H -0.000025 -0.000007 0.000033 36 H 0.000016 0.000000 -0.000002 37 H 0.653153 -0.055223 -0.044439 38 H -0.055223 0.652486 -0.038342 39 H -0.044439 -0.038342 0.625222 Mulliken atomic charges: 1 1 C -0.395692 2 S 0.871521 3 N -0.435847 4 C 0.168160 5 C -0.141860 6 Al 1.180618 7 O -0.667819 8 C -0.039458 9 C -0.096323 10 C -0.091163 11 C -0.093567 12 C 0.006208 13 C -0.048882 14 C -0.110820 15 C -0.080630 16 C -0.107948 17 C -0.045547 18 C -0.721657 19 O -0.604071 20 C -0.131326 21 N -0.449141 22 C -0.097027 23 H 0.149758 24 H 0.134701 25 H 0.126866 26 H 0.128167 27 H 0.131329 28 H 0.162783 29 H 0.131335 30 H 0.121192 31 H 0.122469 32 H 0.121713 33 H 0.141122 34 H 0.138767 35 H 0.136944 36 H 0.120694 37 H 0.087351 38 H 0.082489 39 H 0.094588 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.395692 2 S 0.871521 3 N -0.435847 4 C 0.317918 5 C -0.141860 6 Al 1.180618 7 O -0.667819 8 C 0.095243 9 C 0.030543 10 C 0.037003 11 C 0.037762 12 C 0.168991 13 C 0.082453 14 C 0.010372 15 C 0.041839 16 C 0.013766 17 C 0.095575 18 C -0.325251 19 O -0.604071 20 C -0.131326 21 N -0.449141 22 C 0.167401 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.291260 2 S 0.649004 3 N -0.283294 4 C -0.198151 5 C -0.301156 6 Al 0.998729 7 O -0.603287 8 C -0.615552 9 C -0.601165 10 C -0.665570 11 C -0.511554 12 C -0.476468 13 C -0.431065 14 C -0.545599 15 C -0.703129 16 C -0.550174 17 C -0.486602 18 C -1.638053 19 O -0.504199 20 C 0.075550 21 N -0.679726 22 C -0.886786 23 H 0.220164 24 H 0.433801 25 H 0.913926 26 H 1.043600 27 H 0.678007 28 H 0.180926 29 H 0.197178 30 H 0.837555 31 H 1.173853 32 H 0.874072 33 H 0.230730 34 H 0.630998 35 H 0.593256 36 H 0.278208 37 H 0.036248 38 H 0.168333 39 H 0.758652 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.291260 2 S 0.649004 3 N -0.283294 4 C 0.022013 5 C -0.301156 6 Al 0.998729 7 O -0.603287 8 C -0.181751 9 C 0.312761 10 C 0.378030 11 C 0.166453 12 C -0.295542 13 C -0.233887 14 C 0.291956 15 C 0.470723 16 C 0.323898 17 C -0.255872 18 C -0.135591 19 O -0.504199 20 C 0.075550 21 N -0.679726 22 C 0.076447 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 7493.7902 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3676 Y= -8.1115 Z= -2.3464 Tot= 8.5541 Quadrupole moment (field-independent basis, Debye-Ang): XX= -122.1443 YY= -142.5692 ZZ= -145.2613 XY= -11.3549 XZ= 1.2852 YZ= -2.4175 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.5140 YY= -5.9109 ZZ= -8.6030 XY= -11.3549 XZ= 1.2852 YZ= -2.4175 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -97.5839 YYY= -93.3127 ZZZ= -47.9541 XYY= 27.0396 XXY= -23.9694 XXZ= 16.4307 XZZ= 9.8799 YZZ= -11.9291 YYZ= -0.0933 XYZ= 5.2958 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4848.2240 YYYY= -3693.6557 ZZZZ= -1288.5378 XXXY= 67.5333 XXXZ= -14.4568 YYYX= -92.7591 YYYZ= -32.1822 ZZZX= -5.1689 ZZZY= -65.2706 XXYY= -1492.5257 XXZZ= -1031.0651 YYZZ= -782.8994 XXYZ= -152.4343 YYXZ= -12.7045 ZZXY= 24.1026 N-N= 2.055968877743D+03 E-N=-7.687008722947D+03 KE= 1.516229744127D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 261.090 -1.932 243.154 4.264 -32.915 244.504 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010645 -0.000010673 -0.000013730 2 16 0.000075662 0.000007099 -0.000020557 3 7 0.000025430 -0.000016815 -0.000049857 4 6 0.000021458 0.000032782 -0.000008007 5 6 0.000019578 0.000038479 -0.000021849 6 13 -0.000067514 -0.000050174 0.000046617 7 8 0.000012568 -0.000012087 0.000034353 8 6 -0.000024836 -0.000011519 -0.000007204 9 6 -0.000035330 -0.000017793 -0.000010044 10 6 -0.000012156 -0.000023872 -0.000019997 11 6 0.000022206 -0.000023448 -0.000026712 12 6 0.000033999 -0.000016494 -0.000024386 13 6 0.000023225 0.000179791 0.000066673 14 6 0.000024727 0.000212387 0.000066766 15 6 0.000017630 0.000095352 -0.000025356 16 6 0.000012877 -0.000053431 -0.000119746 17 6 0.000012137 -0.000079289 -0.000116299 18 6 -0.000060292 0.000046696 -0.000002173 19 8 -0.000100325 -0.000114283 0.000039584 20 6 0.000068451 -0.000044793 0.000063077 21 7 0.000035685 -0.000042977 0.000044400 22 6 -0.000081625 -0.000112589 0.000093652 23 1 0.000001338 0.000006536 0.000003104 24 1 -0.000003742 -0.000000627 0.000000081 25 1 -0.000005329 -0.000001626 -0.000000417 26 1 -0.000001842 -0.000002436 -0.000001912 27 1 0.000003249 -0.000002363 -0.000002948 28 1 0.000005321 -0.000001197 -0.000002645 29 1 0.000002520 0.000022614 0.000011522 30 1 0.000002358 0.000027543 0.000011951 31 1 0.000001598 0.000010060 -0.000002223 32 1 0.000000307 -0.000012043 -0.000016842 33 1 0.000000709 -0.000015806 -0.000016421 34 1 -0.000007177 0.000003731 -0.000000083 35 1 -0.000007785 0.000004984 -0.000000438 36 1 -0.000002951 0.000007345 -0.000000889 37 1 -0.000003203 -0.000011266 0.000010847 38 1 -0.000009575 -0.000008967 0.000007959 39 1 -0.000009996 -0.000008832 0.000010149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212387 RMS 0.000045768 This type of calculation cannot be archived. DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 15 days 20 hours 9 minutes 19.1 seconds. File lengths (MBytes): RWF= 1084 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 5 04:26:44 2012.