Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/rzepa/run/65857/Gau-27653.inp -scrdir=/home/rzepa/run/65857/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 27654. 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 17-Nov-2012 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=41400MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2942767.cx1b/rwf ------------------------------------------------------ # opt rwb97xd/6-311g(d,p) freq integral=grid=ultrafine ------------------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.16233 1.00092 0.13003 C 2.50327 -0.43508 -0.03503 O 3.57056 -0.9723 -0.04477 N 0.89399 1.14163 0.22267 N 0.23613 -0.08252 0.12829 C 1.10506 -1.11783 -0.15977 O 0.87137 -2.25347 -0.46243 C 3.10696 2.14833 0.17394 H 2.60643 3.05508 -0.16678 H 3.47183 2.31332 1.19162 H 3.97334 1.94573 -0.45849 C -1.18374 -0.01376 0.06339 C -1.9859 -1.02425 0.58211 C -1.75859 1.12503 -0.49663 C -3.36947 -0.88496 0.52599 H -1.53509 -1.90584 1.01986 C -3.1369 1.25377 -0.53953 H -1.11909 1.90841 -0.87927 C -3.94944 0.24763 -0.03158 H -3.9965 -1.67119 0.92996 H -3.57537 2.14364 -0.97597 H -5.02795 0.34648 -0.06673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4851 estimate D2E/DX2 ! ! R2 R(1,4) 1.2795 estimate D2E/DX2 ! ! R3 R(1,8) 1.4869 estimate D2E/DX2 ! ! R4 R(2,3) 1.1949 estimate D2E/DX2 ! ! R5 R(2,6) 1.561 estimate D2E/DX2 ! ! R6 R(4,5) 1.3929 estimate D2E/DX2 ! ! R7 R(5,6) 1.382 estimate D2E/DX2 ! ! R8 R(5,12) 1.423 estimate D2E/DX2 ! ! R9 R(6,7) 1.1983 estimate D2E/DX2 ! ! R10 R(8,9) 1.0903 estimate D2E/DX2 ! ! R11 R(8,10) 1.0936 estimate D2E/DX2 ! ! R12 R(8,11) 1.0916 estimate D2E/DX2 ! ! R13 R(12,13) 1.3905 estimate D2E/DX2 ! ! R14 R(12,14) 1.3932 estimate D2E/DX2 ! ! R15 R(13,15) 1.3917 estimate D2E/DX2 ! ! R16 R(13,16) 1.0826 estimate D2E/DX2 ! ! R17 R(14,17) 1.385 estimate D2E/DX2 ! ! R18 R(14,18) 1.0812 estimate D2E/DX2 ! ! R19 R(15,19) 1.3892 estimate D2E/DX2 ! ! R20 R(15,20) 1.0838 estimate D2E/DX2 ! ! R21 R(17,19) 1.3894 estimate D2E/DX2 ! ! R22 R(17,21) 1.0838 estimate D2E/DX2 ! ! R23 R(19,22) 1.0836 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.9959 estimate D2E/DX2 ! ! A2 A(2,1,8) 127.1287 estimate D2E/DX2 ! ! A3 A(4,1,8) 122.8726 estimate D2E/DX2 ! ! A4 A(1,2,3) 129.842 estimate D2E/DX2 ! ! A5 A(1,2,6) 103.0719 estimate D2E/DX2 ! ! A6 A(3,2,6) 127.0678 estimate D2E/DX2 ! ! A7 A(1,4,5) 111.5072 estimate D2E/DX2 ! ! A8 A(4,5,6) 112.0584 estimate D2E/DX2 ! ! A9 A(4,5,12) 115.5863 estimate D2E/DX2 ! ! A10 A(6,5,12) 130.8478 estimate D2E/DX2 ! ! A11 A(2,6,5) 102.6422 estimate D2E/DX2 ! ! A12 A(2,6,7) 127.5454 estimate D2E/DX2 ! ! A13 A(5,6,7) 129.7921 estimate D2E/DX2 ! ! A14 A(1,8,9) 109.9312 estimate D2E/DX2 ! ! A15 A(1,8,10) 110.8459 estimate D2E/DX2 ! ! A16 A(1,8,11) 110.1138 estimate D2E/DX2 ! ! A17 A(9,8,10) 108.5716 estimate D2E/DX2 ! ! A18 A(9,8,11) 109.7342 estimate D2E/DX2 ! ! A19 A(10,8,11) 107.5969 estimate D2E/DX2 ! ! A20 A(5,12,13) 121.5654 estimate D2E/DX2 ! ! A21 A(5,12,14) 118.004 estimate D2E/DX2 ! ! A22 A(13,12,14) 120.3926 estimate D2E/DX2 ! ! A23 A(12,13,15) 119.0604 estimate D2E/DX2 ! ! A24 A(12,13,16) 120.157 estimate D2E/DX2 ! ! A25 A(15,13,16) 120.7824 estimate D2E/DX2 ! ! A26 A(12,14,17) 119.9381 estimate D2E/DX2 ! ! A27 A(12,14,18) 119.3702 estimate D2E/DX2 ! ! A28 A(17,14,18) 120.6838 estimate D2E/DX2 ! ! A29 A(13,15,19) 120.8515 estimate D2E/DX2 ! ! A30 A(13,15,20) 119.1805 estimate D2E/DX2 ! ! A31 A(19,15,20) 119.9669 estimate D2E/DX2 ! ! A32 A(14,17,19) 120.2216 estimate D2E/DX2 ! ! A33 A(14,17,21) 119.4338 estimate D2E/DX2 ! ! A34 A(19,17,21) 120.3442 estimate D2E/DX2 ! ! A35 A(15,19,17) 119.5338 estimate D2E/DX2 ! ! A36 A(15,19,22) 120.1923 estimate D2E/DX2 ! ! A37 A(17,19,22) 120.2736 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -173.1489 estimate D2E/DX2 ! ! D2 D(4,1,2,6) 5.3546 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 7.457 estimate D2E/DX2 ! ! D4 D(8,1,2,6) -174.0395 estimate D2E/DX2 ! ! D5 D(2,1,4,5) -0.5445 estimate D2E/DX2 ! ! D6 D(8,1,4,5) 178.8803 estimate D2E/DX2 ! ! D7 D(2,1,8,9) 153.1999 estimate D2E/DX2 ! ! D8 D(2,1,8,10) -86.7614 estimate D2E/DX2 ! ! D9 D(2,1,8,11) 32.1827 estimate D2E/DX2 ! ! D10 D(4,1,8,9) -26.1221 estimate D2E/DX2 ! ! D11 D(4,1,8,10) 93.9166 estimate D2E/DX2 ! ! D12 D(4,1,8,11) -147.1393 estimate D2E/DX2 ! ! D13 D(1,2,6,5) -7.9314 estimate D2E/DX2 ! ! D14 D(1,2,6,7) 170.5515 estimate D2E/DX2 ! ! D15 D(3,2,6,5) 170.6285 estimate D2E/DX2 ! ! D16 D(3,2,6,7) -10.8886 estimate D2E/DX2 ! ! D17 D(1,4,5,6) -5.4007 estimate D2E/DX2 ! ! D18 D(1,4,5,12) -172.9454 estimate D2E/DX2 ! ! D19 D(4,5,6,2) 8.2237 estimate D2E/DX2 ! ! D20 D(4,5,6,7) -170.2107 estimate D2E/DX2 ! ! D21 D(12,5,6,2) 173.3222 estimate D2E/DX2 ! ! D22 D(12,5,6,7) -5.1122 estimate D2E/DX2 ! ! D23 D(4,5,12,13) -149.1469 estimate D2E/DX2 ! ! D24 D(4,5,12,14) 28.6187 estimate D2E/DX2 ! ! D25 D(6,5,12,13) 46.1754 estimate D2E/DX2 ! ! D26 D(6,5,12,14) -136.059 estimate D2E/DX2 ! ! D27 D(5,12,13,15) 178.1105 estimate D2E/DX2 ! ! D28 D(5,12,13,16) -2.0506 estimate D2E/DX2 ! ! D29 D(14,12,13,15) 0.3975 estimate D2E/DX2 ! ! D30 D(14,12,13,16) -179.7636 estimate D2E/DX2 ! ! D31 D(5,12,14,17) -177.8536 estimate D2E/DX2 ! ! D32 D(5,12,14,18) 1.131 estimate D2E/DX2 ! ! D33 D(13,12,14,17) -0.0606 estimate D2E/DX2 ! ! D34 D(13,12,14,18) 178.9239 estimate D2E/DX2 ! ! D35 D(12,13,15,19) -0.3687 estimate D2E/DX2 ! ! D36 D(12,13,15,20) -179.9817 estimate D2E/DX2 ! ! D37 D(16,13,15,19) 179.7934 estimate D2E/DX2 ! ! D38 D(16,13,15,20) 0.1804 estimate D2E/DX2 ! ! D39 D(12,14,17,19) -0.3131 estimate D2E/DX2 ! ! D40 D(12,14,17,21) 179.9276 estimate D2E/DX2 ! ! D41 D(18,14,17,19) -179.2841 estimate D2E/DX2 ! ! D42 D(18,14,17,21) 0.9566 estimate D2E/DX2 ! ! D43 D(13,15,19,17) 0.0015 estimate D2E/DX2 ! ! D44 D(13,15,19,22) -179.7942 estimate D2E/DX2 ! ! D45 D(20,15,19,17) 179.6114 estimate D2E/DX2 ! ! D46 D(20,15,19,22) -0.1842 estimate D2E/DX2 ! ! D47 D(14,17,19,15) 0.342 estimate D2E/DX2 ! ! D48 D(14,17,19,22) -179.8625 estimate D2E/DX2 ! ! D49 D(21,17,19,15) -179.9008 estimate D2E/DX2 ! ! D50 D(21,17,19,22) -0.1053 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.162334 1.000924 0.130029 2 6 0 2.503268 -0.435081 -0.035034 3 8 0 3.570564 -0.972301 -0.044774 4 7 0 0.893991 1.141635 0.222672 5 7 0 0.236134 -0.082517 0.128291 6 6 0 1.105064 -1.117832 -0.159774 7 8 0 0.871365 -2.253468 -0.462425 8 6 0 3.106958 2.148335 0.173935 9 1 0 2.606431 3.055084 -0.166780 10 1 0 3.471833 2.313319 1.191622 11 1 0 3.973337 1.945726 -0.458489 12 6 0 -1.183741 -0.013762 0.063388 13 6 0 -1.985903 -1.024245 0.582106 14 6 0 -1.758586 1.125033 -0.496627 15 6 0 -3.369465 -0.884960 0.525992 16 1 0 -1.535092 -1.905839 1.019863 17 6 0 -3.136904 1.253767 -0.539533 18 1 0 -1.119089 1.908413 -0.879270 19 6 0 -3.949443 0.247626 -0.031576 20 1 0 -3.996502 -1.671192 0.929962 21 1 0 -3.575371 2.143635 -0.975968 22 1 0 -5.027950 0.346476 -0.066726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485124 0.000000 3 O 2.430491 1.194915 0.000000 4 N 1.279483 2.267646 3.421154 0.000000 5 N 2.209999 2.300190 3.455444 1.392922 0.000000 6 C 2.385568 1.560988 2.472467 2.301306 1.381991 7 O 3.550869 2.480383 3.016869 3.463610 2.337839 8 C 1.486874 2.661231 3.162457 2.431675 3.635989 9 H 2.122473 3.494174 4.142978 2.597193 3.943338 10 H 2.136387 3.161725 3.511940 2.992821 4.164187 11 H 2.125732 2.829957 2.974604 3.254676 4.292408 12 C 3.497177 3.712308 4.851176 2.382705 1.423020 13 C 4.638271 4.569533 5.591959 3.621328 2.455656 14 C 3.972621 4.561844 5.744808 2.748423 2.414044 15 C 5.857828 5.916598 6.964008 4.730343 3.715162 16 H 4.786652 4.425414 5.298365 3.977820 2.693816 17 C 5.347351 5.909168 7.084511 4.103857 3.689042 18 H 3.551050 4.396154 5.566663 2.419652 2.610672 19 C 6.160145 6.488727 7.618327 4.931810 4.201620 20 H 6.761017 6.686269 7.661530 5.685875 4.591489 21 H 5.954013 6.669707 7.851151 4.734547 4.550023 22 H 7.222686 7.571729 8.699086 5.982091 5.285135 6 7 8 9 10 6 C 0.000000 7 O 1.198283 0.000000 8 C 3.845359 4.977821 0.000000 9 H 4.434792 5.592726 1.090325 0.000000 10 H 4.381856 5.509433 1.093636 1.773243 0.000000 11 H 4.207328 5.220678 1.091615 1.784433 1.763377 12 C 2.550961 3.084838 4.805932 4.882233 5.325654 13 C 3.180129 3.281161 6.014075 6.187995 6.426331 14 C 3.652999 4.281598 5.017003 4.784064 5.623121 15 C 4.532760 4.564474 7.160229 7.191329 7.581254 16 H 2.997152 2.847641 6.220977 6.570471 6.549816 17 C 4.874730 5.326618 6.347842 6.030720 6.913389 18 H 3.823963 4.632162 4.361912 3.962574 5.052634 19 C 5.237266 5.448054 7.310795 7.132993 7.799913 20 H 5.245923 5.096461 8.100587 8.193855 8.468815 21 H 5.762795 6.274687 6.780547 6.300810 7.374980 22 H 6.306086 6.458963 8.335547 8.101256 8.814660 11 12 13 14 15 11 H 0.000000 12 C 5.541426 0.000000 13 C 6.739147 1.390542 0.000000 14 C 5.790504 1.393168 2.415519 0.000000 15 C 7.930872 2.397995 1.391687 2.771417 0.000000 16 H 6.882069 2.149011 1.082622 3.396451 2.156624 17 C 7.144292 2.405200 2.787869 1.384982 2.400746 18 H 5.109917 2.141855 3.389317 1.081229 3.852517 19 C 8.113953 2.779649 2.418626 2.405404 1.389247 20 H 8.861615 3.377817 2.140573 3.855165 1.083756 21 H 7.569012 3.384452 3.871623 2.137294 3.386838 22 H 9.150642 3.863243 3.399104 3.388172 2.149028 16 17 18 19 20 16 H 0.000000 17 C 3.870482 0.000000 18 H 4.281154 2.148385 0.000000 19 C 3.401768 1.389446 3.389351 0.000000 20 H 2.474203 3.384333 4.936233 2.146773 0.000000 21 H 4.954222 1.083787 2.469413 2.150966 4.285187 22 H 4.295772 2.150065 4.287082 1.083598 2.475531 21 22 21 H 0.000000 22 H 2.483241 0.000000 Stoichiometry C10H8N2O2 Framework group C1[X(C10H8N2O2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.198069 0.894852 0.159839 2 6 0 2.496303 -0.543853 -0.056441 3 8 0 3.547196 -1.111801 -0.086090 4 7 0 0.934431 1.069731 0.258392 5 7 0 0.240578 -0.130242 0.121043 6 6 0 1.078498 -1.179970 -0.204315 7 8 0 0.811303 -2.296693 -0.546979 8 6 0 3.176301 2.011457 0.243798 9 1 0 2.702993 2.944195 -0.064077 10 1 0 3.545611 2.129249 1.266430 11 1 0 4.036475 1.805865 -0.396090 12 6 0 -1.176614 -0.017144 0.059707 13 6 0 -2.008550 -1.021203 0.542776 14 6 0 -1.717259 1.157394 -0.459022 15 6 0 -3.387355 -0.839041 0.492704 16 1 0 -1.584218 -1.930789 0.948565 17 6 0 -3.091139 1.328391 -0.496274 18 1 0 -1.054693 1.934577 -0.814054 19 6 0 -3.933317 0.329360 -0.023797 20 1 0 -4.037558 -1.620201 0.868938 21 1 0 -3.502888 2.245829 -0.900457 22 1 0 -5.008406 0.461338 -0.054589 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6088983 0.4394725 0.3570970 Standard basis: 6-311G(d,p) (5D, 7F) There are 300 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 300 basis functions, 512 primitive gaussians, 314 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 821.5203767242 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 821.5086782856 Hartrees. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T NBF= 300 NBsUse= 300 1.00D-06 NBFU= 300 Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -645.727347881 A.U. after 19 cycles Convg = 0.4481D-08 -V/T = 2.0035 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.28680 -19.25951 -14.52346 -14.50661 -10.42111 Alpha occ. eigenvalues -- -10.41065 -10.35703 -10.34797 -10.30848 -10.30113 Alpha occ. eigenvalues -- -10.29926 -10.29880 -10.29787 -10.29582 -1.21245 Alpha occ. eigenvalues -- -1.18604 -1.15758 -1.00749 -0.95963 -0.87834 Alpha occ. eigenvalues -- -0.86882 -0.85737 -0.81943 -0.73000 -0.72800 Alpha occ. eigenvalues -- -0.69029 -0.67461 -0.63970 -0.60034 -0.59431 Alpha occ. eigenvalues -- -0.57328 -0.56483 -0.55315 -0.54324 -0.53105 Alpha occ. eigenvalues -- -0.52771 -0.52086 -0.50605 -0.50442 -0.47853 Alpha occ. eigenvalues -- -0.46572 -0.45870 -0.44578 -0.43517 -0.42728 Alpha occ. eigenvalues -- -0.37880 -0.34360 -0.33892 -0.31385 Alpha virt. eigenvalues -- -0.05602 0.03943 0.05042 0.09441 0.11900 Alpha virt. eigenvalues -- 0.12644 0.14459 0.15391 0.16569 0.17785 Alpha virt. eigenvalues -- 0.18458 0.19792 0.20855 0.21545 0.23322 Alpha virt. eigenvalues -- 0.25159 0.25827 0.27641 0.30068 0.33179 Alpha virt. eigenvalues -- 0.34056 0.34664 0.35652 0.36207 0.37126 Alpha virt. eigenvalues -- 0.37970 0.39399 0.41686 0.43097 0.44371 Alpha virt. eigenvalues -- 0.45672 0.46014 0.46711 0.47093 0.48919 Alpha virt. eigenvalues -- 0.49896 0.50351 0.50896 0.51463 0.52273 Alpha virt. eigenvalues -- 0.52432 0.55300 0.56350 0.57819 0.58386 Alpha virt. eigenvalues -- 0.59684 0.60377 0.62604 0.63317 0.63777 Alpha virt. eigenvalues -- 0.64846 0.66072 0.67160 0.67794 0.67944 Alpha virt. eigenvalues -- 0.68690 0.69796 0.70210 0.72528 0.73561 Alpha virt. eigenvalues -- 0.74182 0.75343 0.75633 0.77358 0.77974 Alpha virt. eigenvalues -- 0.80688 0.81115 0.82222 0.84987 0.86733 Alpha virt. eigenvalues -- 0.87675 0.89425 0.90711 0.91045 0.92870 Alpha virt. eigenvalues -- 0.93224 0.95049 0.96954 0.98093 1.00828 Alpha virt. eigenvalues -- 1.01881 1.04322 1.06541 1.07947 1.08528 Alpha virt. eigenvalues -- 1.09352 1.11196 1.12627 1.15109 1.16073 Alpha virt. eigenvalues -- 1.18363 1.19630 1.21064 1.23255 1.25603 Alpha virt. eigenvalues -- 1.28558 1.30258 1.31912 1.32886 1.38833 Alpha virt. eigenvalues -- 1.41493 1.44128 1.45078 1.46929 1.50735 Alpha virt. eigenvalues -- 1.52504 1.52645 1.53283 1.54838 1.57279 Alpha virt. eigenvalues -- 1.57709 1.58634 1.60769 1.62855 1.63230 Alpha virt. eigenvalues -- 1.63849 1.64921 1.66114 1.69105 1.69513 Alpha virt. eigenvalues -- 1.71177 1.73098 1.75415 1.76636 1.76817 Alpha virt. eigenvalues -- 1.78836 1.80857 1.82623 1.85262 1.86175 Alpha virt. eigenvalues -- 1.87495 1.88170 1.89761 1.96233 1.97105 Alpha virt. eigenvalues -- 1.98669 1.99114 1.99819 2.00541 2.00890 Alpha virt. eigenvalues -- 2.02520 2.04183 2.05314 2.06742 2.09233 Alpha virt. eigenvalues -- 2.11320 2.11937 2.15450 2.16030 2.19998 Alpha virt. eigenvalues -- 2.22651 2.26081 2.32548 2.35583 2.37585 Alpha virt. eigenvalues -- 2.39217 2.41371 2.44120 2.45955 2.48342 Alpha virt. eigenvalues -- 2.50179 2.50638 2.53741 2.56342 2.59165 Alpha virt. eigenvalues -- 2.60221 2.61473 2.65235 2.66825 2.68268 Alpha virt. eigenvalues -- 2.69634 2.70582 2.70644 2.72599 2.73433 Alpha virt. eigenvalues -- 2.74048 2.76295 2.77703 2.80113 2.81633 Alpha virt. eigenvalues -- 2.82454 2.86967 2.87059 2.89394 2.90564 Alpha virt. eigenvalues -- 2.91777 2.92137 2.95420 2.97054 2.97587 Alpha virt. eigenvalues -- 2.98268 2.99121 3.00381 3.01436 3.05750 Alpha virt. eigenvalues -- 3.11618 3.15311 3.20215 3.23060 3.25295 Alpha virt. eigenvalues -- 3.32101 3.37171 3.42758 3.43266 3.45340 Alpha virt. eigenvalues -- 3.48696 3.51018 3.55466 3.56442 3.57585 Alpha virt. eigenvalues -- 3.63295 3.66567 3.73612 3.78179 3.85890 Alpha virt. eigenvalues -- 3.86876 3.89572 3.94652 3.97178 4.01832 Alpha virt. eigenvalues -- 4.05677 4.08422 4.12424 4.18591 4.20774 Alpha virt. eigenvalues -- 4.21605 4.30758 4.55357 4.93253 4.95845 Alpha virt. eigenvalues -- 5.02955 5.05374 5.11807 5.21235 5.45587 Alpha virt. eigenvalues -- 5.64928 5.84135 23.62269 23.90449 23.94468 Alpha virt. eigenvalues -- 24.00631 24.04283 24.05477 24.07340 24.20645 Alpha virt. eigenvalues -- 24.23579 24.32872 35.61812 35.67118 50.06638 Alpha virt. eigenvalues -- 50.13167 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.400531 0.125575 -0.083977 0.539913 -0.080453 -0.217223 2 C 0.125575 5.093604 0.666699 -0.004088 -0.102478 0.250831 3 O -0.083977 0.666699 7.687321 0.003927 0.002942 -0.061199 4 N 0.539913 -0.004088 0.003927 6.537929 0.238190 -0.044344 5 N -0.080453 -0.102478 0.002942 0.238190 7.054384 0.226846 6 C -0.217223 0.250831 -0.061199 -0.044344 0.226846 4.759476 7 O 0.004859 -0.062266 0.003533 0.002864 -0.083419 0.686811 8 C 0.305249 -0.049883 0.007002 -0.047314 0.004056 0.005698 9 H -0.035370 0.005230 -0.000274 0.002026 -0.000361 -0.000284 10 H -0.030599 0.000252 0.000057 -0.002174 -0.000133 0.000019 11 H -0.043210 -0.003321 0.005409 0.003371 -0.000204 0.001076 12 C 0.005319 0.007813 -0.000032 -0.097531 0.252580 -0.050879 13 C -0.000506 0.000572 -0.000003 0.003397 -0.033249 -0.003496 14 C 0.000374 -0.001075 0.000000 0.001196 -0.040117 0.004197 15 C -0.000022 0.000031 0.000000 -0.000367 0.003443 0.000207 16 H -0.000130 0.000417 -0.000007 -0.000149 -0.005844 0.002199 17 C -0.000073 0.000019 0.000000 -0.000826 0.004159 -0.000102 18 H 0.000979 -0.000125 -0.000003 0.023059 -0.012898 0.000249 19 C 0.000006 -0.000004 0.000000 0.000161 0.000476 0.000030 20 H 0.000000 -0.000001 0.000000 0.000004 -0.000192 -0.000031 21 H -0.000003 0.000000 0.000000 -0.000132 -0.000196 0.000000 22 H 0.000000 0.000000 0.000000 0.000002 0.000013 0.000001 7 8 9 10 11 12 1 C 0.004859 0.305249 -0.035370 -0.030599 -0.043210 0.005319 2 C -0.062266 -0.049883 0.005230 0.000252 -0.003321 0.007813 3 O 0.003533 0.007002 -0.000274 0.000057 0.005409 -0.000032 4 N 0.002864 -0.047314 0.002026 -0.002174 0.003371 -0.097531 5 N -0.083419 0.004056 -0.000361 -0.000133 -0.000204 0.252580 6 C 0.686811 0.005698 -0.000284 0.000019 0.001076 -0.050879 7 O 7.729683 -0.000061 0.000001 0.000000 -0.000017 -0.000728 8 C -0.000061 4.822784 0.408740 0.401149 0.414165 -0.000073 9 H 0.000001 0.408740 0.509217 -0.017040 -0.020979 -0.000073 10 H 0.000000 0.401149 -0.017040 0.519011 -0.023089 -0.000003 11 H -0.000017 0.414165 -0.020979 -0.023089 0.520551 0.000024 12 C -0.000728 -0.000073 -0.000073 -0.000003 0.000024 4.974270 13 C 0.002571 0.000008 0.000001 0.000000 0.000000 0.466520 14 C -0.000381 0.000039 -0.000019 -0.000016 0.000004 0.455182 15 C 0.000151 0.000000 0.000000 0.000000 0.000000 -0.038076 16 H 0.005087 0.000002 0.000000 0.000000 0.000000 -0.042059 17 C 0.000011 0.000001 -0.000001 0.000000 0.000000 -0.039323 18 H -0.000063 -0.000191 0.000358 0.000017 -0.000025 -0.046905 19 C -0.000009 0.000000 0.000000 0.000000 0.000000 -0.044748 20 H -0.000010 0.000000 0.000000 0.000000 0.000000 0.007873 21 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.008643 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.001323 13 14 15 16 17 18 1 C -0.000506 0.000374 -0.000022 -0.000130 -0.000073 0.000979 2 C 0.000572 -0.001075 0.000031 0.000417 0.000019 -0.000125 3 O -0.000003 0.000000 0.000000 -0.000007 0.000000 -0.000003 4 N 0.003397 0.001196 -0.000367 -0.000149 -0.000826 0.023059 5 N -0.033249 -0.040117 0.003443 -0.005844 0.004159 -0.012898 6 C -0.003496 0.004197 0.000207 0.002199 -0.000102 0.000249 7 O 0.002571 -0.000381 0.000151 0.005087 0.000011 -0.000063 8 C 0.000008 0.000039 0.000000 0.000002 0.000001 -0.000191 9 H 0.000001 -0.000019 0.000000 0.000000 -0.000001 0.000358 10 H 0.000000 -0.000016 0.000000 0.000000 0.000000 0.000017 11 H 0.000000 0.000004 0.000000 0.000000 0.000000 -0.000025 12 C 0.466520 0.455182 -0.038076 -0.042059 -0.039323 -0.046905 13 C 4.877541 -0.042773 0.507196 0.421648 -0.037608 0.007177 14 C -0.042773 4.884523 -0.044554 0.005340 0.522882 0.417741 15 C 0.507196 -0.044554 4.876464 -0.029036 -0.053537 -0.001416 16 H 0.421648 0.005340 -0.029036 0.511753 -0.000627 -0.000171 17 C -0.037608 0.522882 -0.053537 -0.000627 4.853244 -0.031660 18 H 0.007177 0.417741 -0.001416 -0.000171 -0.031660 0.517875 19 C -0.059185 -0.060456 0.509374 0.006273 0.509062 0.007081 20 H -0.038485 -0.000519 0.421395 -0.006807 0.006782 0.000034 21 H -0.000841 -0.040338 0.007141 0.000031 0.423151 -0.007386 22 H 0.007783 0.008129 -0.041465 -0.000150 -0.041874 -0.000141 19 20 21 22 1 C 0.000006 0.000000 -0.000003 0.000000 2 C -0.000004 -0.000001 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 4 N 0.000161 0.000004 -0.000132 0.000002 5 N 0.000476 -0.000192 -0.000196 0.000013 6 C 0.000030 -0.000031 0.000000 0.000001 7 O -0.000009 -0.000010 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 -0.000001 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C -0.044748 0.007873 0.008643 -0.001323 13 C -0.059185 -0.038485 -0.000841 0.007783 14 C -0.060456 -0.000519 -0.040338 0.008129 15 C 0.509374 0.421395 0.007141 -0.041465 16 H 0.006273 -0.006807 0.000031 -0.000150 17 C 0.509062 0.006782 0.423151 -0.041874 18 H 0.007081 0.000034 -0.007386 -0.000141 19 C 4.887473 -0.040710 -0.041365 0.425360 20 H -0.040710 0.541096 -0.000237 -0.007005 21 H -0.041365 -0.000237 0.544472 -0.007018 22 H 0.425360 -0.007005 -0.007018 0.544160 Mulliken atomic charges: 1 1 C 0.108761 2 C 0.072198 3 O -0.231395 4 N -0.159116 5 N -0.427545 6 C 0.439919 7 O -0.288616 8 C -0.271372 9 H 0.148829 10 H 0.152548 11 H 0.146244 12 C 0.183530 13 C -0.078268 14 C -0.069360 15 C -0.116928 16 H 0.132234 17 C -0.113679 18 H 0.126415 19 C -0.098817 20 H 0.116814 21 H 0.114077 22 H 0.113529 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.108761 2 C 0.072198 3 O -0.231395 4 N -0.159116 5 N -0.427545 6 C 0.439919 7 O -0.288616 8 C 0.176249 12 C 0.183530 13 C 0.053966 14 C 0.057055 15 C -0.000114 17 C 0.000397 19 C 0.014711 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2977.3294 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0457 Y= 3.3636 Z= 0.5881 Tot= 3.5711 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.5832 YY= -82.2785 ZZ= -79.7712 XY= 9.3964 XZ= 0.8361 YZ= -5.6307 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9611 YY= -3.7342 ZZ= -1.2269 XY= 9.3964 XZ= 0.8361 YZ= -5.6307 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -36.1113 YYY= 15.5765 ZZZ= -1.3569 XYY= -4.9282 XXY= 29.0369 XXZ= 3.8314 XZZ= 17.5838 YZZ= -3.8612 YYZ= 4.0900 XYZ= 7.7487 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2872.6911 YYYY= -831.3087 ZZZZ= -150.2321 XXXY= 90.5981 XXXZ= -0.9278 YYYX= 21.2239 YYYZ= -27.7375 ZZZX= 1.0492 ZZZY= 6.3834 XXYY= -604.0198 XXZZ= -530.8613 YYZZ= -157.2683 XXYZ= -25.8472 YYXZ= 9.3296 ZZXY= -1.3632 N-N= 8.215086782856D+02 E-N=-3.149554742353D+03 KE= 6.435043998367D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000335965 0.000310693 0.000295550 2 6 -0.000622510 -0.000012637 -0.000235825 3 8 -0.001382549 -0.000972719 -0.001896205 4 7 0.000543411 0.001423058 -0.000358242 5 7 -0.000062914 0.001660823 -0.000840476 6 6 -0.000773265 0.000804987 0.000698962 7 8 -0.002025097 0.000622657 0.003515207 8 6 0.001568437 -0.000623125 0.001300928 9 1 0.000212772 -0.000060208 0.000519801 10 1 0.000326193 -0.000414052 -0.000120960 11 1 -0.000128302 0.000069659 -0.000084246 12 6 0.000212318 0.000550992 -0.000926716 13 6 0.001195865 -0.000466620 -0.001381345 14 6 -0.000493874 0.000151195 -0.000784779 15 6 0.001158236 -0.001170925 -0.000442128 16 1 0.000171111 -0.000035980 -0.000190287 17 6 -0.000546585 -0.000570024 0.000149303 18 1 -0.000119128 0.000031079 -0.000089351 19 6 0.000369358 -0.000990354 0.000712235 20 1 0.000146531 -0.000140482 -0.000041400 21 1 -0.000111573 -0.000057183 0.000051869 22 1 0.000025600 -0.000110831 0.000148105 ------------------------------------------------------------------- Cartesian Forces: Max 0.003515207 RMS 0.000851754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015243653 RMS 0.002847838 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00585 0.00940 0.01091 0.01153 0.01312 Eigenvalues --- 0.01387 0.01785 0.01955 0.02076 0.02197 Eigenvalues --- 0.02206 0.02216 0.02217 0.02230 0.02233 Eigenvalues --- 0.02248 0.02262 0.07459 0.07487 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.23484 Eigenvalues --- 0.24299 0.24800 0.24949 0.24981 0.24985 Eigenvalues --- 0.24990 0.24999 0.26561 0.32926 0.33794 Eigenvalues --- 0.34396 0.34627 0.34775 0.35541 0.35544 Eigenvalues --- 0.35563 0.35679 0.35846 0.42009 0.42793 Eigenvalues --- 0.42977 0.44714 0.46788 0.46951 0.47265 Eigenvalues --- 0.47337 0.47903 0.69593 1.05691 1.07420 RFO step: Lambda=-5.66537471D-03 EMin= 5.84886026D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.11951009 RMS(Int)= 0.00368138 Iteration 2 RMS(Cart)= 0.00687180 RMS(Int)= 0.00066031 Iteration 3 RMS(Cart)= 0.00002139 RMS(Int)= 0.00066027 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00066027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80648 0.00044 0.00000 0.00311 0.00285 2.80933 R2 2.41787 0.00400 0.00000 0.00579 0.00613 2.42400 R3 2.80978 0.00051 0.00000 0.00150 0.00150 2.81128 R4 2.25806 -0.00078 0.00000 -0.00072 -0.00072 2.25734 R5 2.94984 -0.00386 0.00000 -0.01411 -0.01461 2.93523 R6 2.63224 0.00288 0.00000 0.00519 0.00565 2.63789 R7 2.61158 -0.00506 0.00000 -0.01129 -0.01124 2.60035 R8 2.68912 -0.00201 0.00000 -0.00473 -0.00473 2.68439 R9 2.26443 -0.00108 0.00000 -0.00102 -0.00102 2.26341 R10 2.06041 -0.00031 0.00000 -0.00087 -0.00087 2.05954 R11 2.06667 -0.00007 0.00000 -0.00019 -0.00019 2.06649 R12 2.06285 -0.00007 0.00000 -0.00019 -0.00019 2.06266 R13 2.62774 -0.00122 0.00000 -0.00282 -0.00277 2.62498 R14 2.63271 0.00005 0.00000 0.00025 0.00030 2.63301 R15 2.62991 -0.00269 0.00000 -0.00606 -0.00606 2.62385 R16 2.04586 0.00002 0.00000 0.00007 0.00007 2.04593 R17 2.61724 0.00134 0.00000 0.00315 0.00314 2.62038 R18 2.04323 -0.00002 0.00000 -0.00005 -0.00005 2.04318 R19 2.62530 -0.00104 0.00000 -0.00230 -0.00235 2.62295 R20 2.04800 0.00000 0.00000 0.00001 0.00001 2.04801 R21 2.62567 0.00112 0.00000 0.00262 0.00256 2.62824 R22 2.04806 -0.00002 0.00000 -0.00006 -0.00006 2.04800 R23 2.04770 -0.00004 0.00000 -0.00011 -0.00011 2.04759 A1 1.91979 -0.00006 0.00000 0.00511 0.00389 1.92368 A2 2.21881 -0.00306 0.00000 -0.01464 -0.01403 2.20478 A3 2.14453 0.00312 0.00000 0.00956 0.01017 2.15470 A4 2.26617 0.00174 0.00000 0.00446 0.00514 2.27131 A5 1.79894 0.00034 0.00000 0.00508 0.00269 1.80164 A6 2.21775 -0.00212 0.00000 -0.01068 -0.00997 2.20778 A7 1.94617 -0.00340 0.00000 -0.01060 -0.01159 1.93458 A8 1.95579 0.00148 0.00000 0.01092 0.00931 1.96510 A9 2.01736 0.01381 0.00000 0.06123 0.06128 2.07864 A10 2.28373 -0.01524 0.00000 -0.05595 -0.05668 2.22704 A11 1.79144 0.00196 0.00000 0.00852 0.00670 1.79815 A12 2.22609 0.00174 0.00000 0.00648 0.00723 2.23332 A13 2.26530 -0.00368 0.00000 -0.01433 -0.01358 2.25172 A14 1.91866 0.00044 0.00000 0.00328 0.00328 1.92194 A15 1.93463 -0.00026 0.00000 -0.00202 -0.00203 1.93260 A16 1.92185 -0.00006 0.00000 -0.00057 -0.00057 1.92128 A17 1.89493 -0.00003 0.00000 0.00018 0.00018 1.89511 A18 1.91522 -0.00002 0.00000 0.00080 0.00080 1.91603 A19 1.87792 -0.00008 0.00000 -0.00176 -0.00176 1.87616 A20 2.12172 -0.01165 0.00000 -0.04494 -0.04541 2.07631 A21 2.05956 0.01071 0.00000 0.04261 0.04210 2.10166 A22 2.10125 0.00098 0.00000 0.00414 0.00388 2.10513 A23 2.07800 0.00152 0.00000 0.00522 0.00531 2.08330 A24 2.09713 -0.00094 0.00000 -0.00373 -0.00382 2.09332 A25 2.10805 -0.00058 0.00000 -0.00152 -0.00159 2.10646 A26 2.09331 -0.00243 0.00000 -0.00958 -0.00948 2.08383 A27 2.08340 0.00135 0.00000 0.00559 0.00554 2.08894 A28 2.10633 0.00108 0.00000 0.00397 0.00394 2.11027 A29 2.10926 -0.00093 0.00000 -0.00533 -0.00533 2.10392 A30 2.08009 0.00028 0.00000 0.00152 0.00152 2.08161 A31 2.09382 0.00065 0.00000 0.00380 0.00380 2.09761 A32 2.09826 0.00051 0.00000 0.00373 0.00370 2.10196 A33 2.08451 -0.00012 0.00000 -0.00105 -0.00104 2.08347 A34 2.10040 -0.00039 0.00000 -0.00270 -0.00269 2.09771 A35 2.08626 0.00035 0.00000 0.00183 0.00176 2.08802 A36 2.09775 -0.00034 0.00000 -0.00191 -0.00189 2.09586 A37 2.09917 -0.00001 0.00000 0.00010 0.00013 2.09930 D1 -3.02202 -0.00060 0.00000 -0.05492 -0.05462 -3.07663 D2 0.09345 -0.00223 0.00000 -0.10176 -0.10137 -0.00791 D3 0.13015 -0.00069 0.00000 -0.05807 -0.05804 0.07211 D4 -3.03756 -0.00232 0.00000 -0.10492 -0.10479 3.14083 D5 -0.00950 0.00136 0.00000 0.04859 0.04792 0.03842 D6 3.12205 0.00140 0.00000 0.05142 0.05105 -3.11009 D7 2.67384 0.00044 0.00000 0.02578 0.02594 2.69978 D8 -1.51427 0.00052 0.00000 0.02684 0.02700 -1.48728 D9 0.56169 0.00021 0.00000 0.02303 0.02318 0.58488 D10 -0.45592 0.00036 0.00000 0.02230 0.02215 -0.43376 D11 1.63915 0.00045 0.00000 0.02337 0.02321 1.66237 D12 -2.56807 0.00014 0.00000 0.01955 0.01940 -2.54867 D13 -0.13843 0.00196 0.00000 0.11377 0.11357 -0.02486 D14 2.97668 0.00277 0.00000 0.13850 0.13779 3.11447 D15 2.97803 0.00046 0.00000 0.06900 0.06941 3.04744 D16 -0.19004 0.00128 0.00000 0.09372 0.09363 -0.09642 D17 -0.09426 0.00017 0.00000 0.03514 0.03559 -0.05867 D18 -3.01847 0.00223 0.00000 -0.02215 -0.02594 -3.04441 D19 0.14353 -0.00125 0.00000 -0.09407 -0.09458 0.04895 D20 -2.97074 -0.00220 0.00000 -0.12004 -0.11961 -3.09035 D21 3.02504 0.00154 0.00000 -0.00437 -0.00654 3.01851 D22 -0.08923 0.00058 0.00000 -0.03034 -0.03157 -0.12079 D23 -2.60310 -0.00133 0.00000 -0.04791 -0.04783 -2.65093 D24 0.49949 0.00004 0.00000 0.00551 0.00543 0.50492 D25 0.80591 -0.00254 0.00000 -0.13344 -0.13336 0.67255 D26 -2.37468 -0.00117 0.00000 -0.08003 -0.08011 -2.45479 D27 3.10861 0.00134 0.00000 0.04368 0.04243 -3.13214 D28 -0.03579 0.00094 0.00000 0.03107 0.03008 -0.00571 D29 0.00694 -0.00027 0.00000 -0.01181 -0.01177 -0.00483 D30 -3.13747 -0.00067 0.00000 -0.02441 -0.02413 3.12159 D31 -3.10413 -0.00059 0.00000 -0.03172 -0.03302 -3.13715 D32 0.01974 -0.00064 0.00000 -0.03251 -0.03357 -0.01383 D33 -0.00106 0.00047 0.00000 0.01988 0.02000 0.01894 D34 3.12281 0.00042 0.00000 0.01909 0.01945 -3.14093 D35 -0.00644 -0.00012 0.00000 -0.00438 -0.00463 -0.01106 D36 -3.14127 -0.00010 0.00000 -0.00265 -0.00266 3.13925 D37 3.13799 0.00028 0.00000 0.00830 0.00783 -3.13737 D38 0.00315 0.00031 0.00000 0.01003 0.00980 0.01295 D39 -0.00546 -0.00026 0.00000 -0.01164 -0.01186 -0.01733 D40 3.14033 -0.00016 0.00000 -0.00647 -0.00646 3.13387 D41 -3.12910 -0.00021 0.00000 -0.01085 -0.01132 -3.14042 D42 0.01670 -0.00011 0.00000 -0.00568 -0.00591 0.01078 D43 0.00003 0.00032 0.00000 0.01250 0.01262 0.01265 D44 -3.13800 0.00011 0.00000 0.00447 0.00460 -3.13340 D45 3.13481 0.00029 0.00000 0.01075 0.01063 -3.13775 D46 -0.00322 0.00009 0.00000 0.00272 0.00260 -0.00061 D47 0.00597 -0.00012 0.00000 -0.00439 -0.00426 0.00171 D48 -3.13919 0.00008 0.00000 0.00364 0.00377 -3.13542 D49 -3.13986 -0.00022 0.00000 -0.00960 -0.00971 3.13361 D50 -0.00184 -0.00002 0.00000 -0.00157 -0.00167 -0.00351 Item Value Threshold Converged? Maximum Force 0.015244 0.000450 NO RMS Force 0.002848 0.000300 NO Maximum Displacement 0.413151 0.001800 NO RMS Displacement 0.120221 0.001200 NO Predicted change in Energy=-3.258146D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.197079 1.022498 0.111799 2 6 0 2.454080 -0.429466 -0.077471 3 8 0 3.486303 -1.028444 -0.128919 4 7 0 0.935649 1.243662 0.184365 5 7 0 0.217006 0.049113 0.112450 6 6 0 1.027662 -1.044097 -0.090592 7 8 0 0.721369 -2.191835 -0.243795 8 6 0 3.224161 2.095147 0.199432 9 1 0 2.796290 3.049750 -0.106278 10 1 0 3.596357 2.191963 1.223112 11 1 0 4.076118 1.851217 -0.437805 12 6 0 -1.201524 0.098668 0.055986 13 6 0 -1.932554 -0.968801 0.561598 14 6 0 -1.846978 1.194209 -0.513703 15 6 0 -3.319253 -0.934134 0.500401 16 1 0 -1.419281 -1.822824 0.985086 17 6 0 -3.232770 1.222970 -0.552882 18 1 0 -1.263161 2.016670 -0.903215 19 6 0 -3.974039 0.160117 -0.047712 20 1 0 -3.887983 -1.768795 0.893365 21 1 0 -3.734589 2.078545 -0.989562 22 1 0 -5.056709 0.182646 -0.084777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486632 0.000000 3 O 2.434421 1.194531 0.000000 4 N 1.282726 2.274544 3.430226 0.000000 5 N 2.206393 2.295563 3.450752 1.395911 0.000000 6 C 2.383132 1.553259 2.458990 2.306060 1.376045 7 O 3.554730 2.477074 3.001922 3.468700 2.324466 8 C 1.487666 2.653935 3.151722 2.441832 3.638242 9 H 2.125173 3.496124 4.136218 2.609293 3.962873 10 H 2.135565 3.141369 3.494441 3.009591 4.152756 11 H 2.125941 2.821766 2.955628 3.258644 4.294543 12 C 3.522368 3.695968 4.824966 2.427962 1.420518 13 C 4.606676 4.465630 5.463001 3.641962 2.420432 14 C 4.095746 4.617978 5.790693 2.869278 2.441995 15 C 5.865948 5.824088 6.835242 4.790289 3.690855 16 H 4.683647 4.251282 5.092819 3.948441 2.634972 17 C 5.474053 5.941113 7.098912 4.233164 3.704262 18 H 3.740574 4.525850 5.694704 2.571990 2.663408 19 C 6.233125 6.455169 7.554864 5.033186 4.195573 20 H 6.740189 6.554242 7.481529 5.731056 4.556924 21 H 6.124779 6.739559 7.907931 4.887357 4.576912 22 H 7.304891 7.535694 8.628542 6.091514 5.279090 6 7 8 9 10 6 C 0.000000 7 O 1.197743 0.000000 8 C 3.842340 4.983837 0.000000 9 H 4.459582 5.639009 1.089862 0.000000 10 H 4.335446 5.443808 1.093537 1.772902 0.000000 11 H 4.218588 5.257209 1.091514 1.784475 1.762079 12 C 2.509316 3.005627 4.857282 4.971692 5.363182 13 C 3.032144 3.031135 6.009214 6.241536 6.402881 14 C 3.667778 4.258468 5.199683 5.016868 5.800166 15 C 4.388284 4.296775 7.216883 7.323883 7.623677 16 H 2.784067 2.495737 6.126116 6.534836 6.428980 17 C 4.848153 5.233703 6.558859 6.315548 7.122505 18 H 3.908519 4.699437 4.621477 4.263977 5.307250 19 C 5.144801 5.255187 7.457849 7.361437 7.940673 20 H 5.065267 4.766364 8.123681 8.300432 8.474177 21 H 5.765247 6.216742 7.059617 6.661517 7.658430 22 H 6.206811 6.248971 8.503602 8.360044 8.979057 11 12 13 14 15 11 H 0.000000 12 C 5.582899 0.000000 13 C 6.712335 1.389079 0.000000 14 C 5.959906 1.393329 2.417066 0.000000 15 C 7.958010 2.397699 1.388482 2.779540 0.000000 16 H 6.761849 2.145409 1.082657 3.395848 2.152809 17 C 7.336742 2.400153 2.781455 1.386644 2.402078 18 H 5.362078 2.145366 3.392168 1.081205 3.860686 19 C 8.235109 2.775134 2.411095 2.410577 1.388004 20 H 8.848921 3.377231 2.138636 3.863280 1.083759 21 H 7.833470 3.380755 3.865197 2.138122 3.386551 22 H 9.290709 3.858668 3.391751 3.392581 2.146714 16 17 18 19 20 16 H 0.000000 17 C 3.864059 0.000000 18 H 4.281561 2.152221 0.000000 19 C 3.394925 1.390803 3.395222 0.000000 20 H 2.470996 3.386974 4.944404 2.147960 0.000000 21 H 4.947784 1.083753 2.473710 2.150531 4.286137 22 H 4.289219 2.151313 4.292376 1.083538 2.476046 21 22 21 H 0.000000 22 H 2.482150 0.000000 Stoichiometry C10H8N2O2 Framework group C1[X(C10H8N2O2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.264034 0.865596 0.147120 2 6 0 2.459861 -0.581599 -0.131004 3 8 0 3.466181 -1.218129 -0.226161 4 7 0 1.013203 1.133427 0.242384 5 7 0 0.245464 -0.024184 0.104249 6 6 0 1.009219 -1.135412 -0.170249 7 8 0 0.654994 -2.258310 -0.389828 8 6 0 3.334988 1.888056 0.291285 9 1 0 2.945373 2.876084 0.046741 10 1 0 3.716064 1.907593 1.316089 11 1 0 4.172888 1.648363 -0.365885 12 6 0 -1.170076 0.086713 0.061597 13 6 0 -1.942004 -0.978507 0.507659 14 6 0 -1.772604 1.240141 -0.436327 15 6 0 -3.326381 -0.883475 0.459146 16 1 0 -1.462308 -1.876826 0.875164 17 6 0 -3.156206 1.327916 -0.463224 18 1 0 -1.157292 2.060024 -0.780113 19 6 0 -3.938176 0.267746 -0.017248 20 1 0 -3.927104 -1.716352 0.805531 21 1 0 -3.624461 2.228111 -0.843890 22 1 0 -5.019165 0.336770 -0.044702 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6453489 0.4389772 0.3568716 Standard basis: 6-311G(d,p) (5D, 7F) There are 300 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 300 basis functions, 512 primitive gaussians, 314 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 822.7699258305 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 822.7582803680 Hartrees. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T NBF= 300 NBsUse= 300 1.00D-06 NBFU= 300 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -645.730039229 A.U. after 15 cycles Convg = 0.8288D-08 -V/T = 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001131200 0.001462570 -0.003140110 2 6 -0.000995469 -0.001577100 0.008680009 3 8 0.000642470 0.000223156 -0.003287014 4 7 -0.001603101 -0.000813938 0.000446427 5 7 -0.000069810 0.003637158 -0.002626726 6 6 0.000002054 0.002718094 -0.001902350 7 8 0.000565647 -0.003176772 0.000471238 8 6 0.000066567 -0.000555561 -0.000570046 9 1 0.000096786 0.000246914 0.000384760 10 1 -0.000064825 -0.000647733 0.000059747 11 1 -0.000087509 0.000096721 -0.000226727 12 6 0.002123884 0.000191976 -0.000541864 13 6 -0.000980279 -0.002606684 0.000923128 14 6 0.001893297 -0.000329397 0.001788236 15 6 0.000235429 -0.000229693 0.000193918 16 1 -0.000788040 0.000736952 -0.000194473 17 6 -0.000453154 -0.000678723 0.000260461 18 1 0.000683275 0.000535177 -0.000030092 19 6 -0.000080236 0.000427308 -0.000633618 20 1 0.000012803 0.000045821 -0.000028954 21 1 -0.000036195 0.000037388 0.000086892 22 1 -0.000032392 0.000256366 -0.000112842 ------------------------------------------------------------------- Cartesian Forces: Max 0.008680009 RMS 0.001622682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004203363 RMS 0.000989206 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.69D-03 DEPred=-3.26D-03 R= 8.26D-01 SS= 1.41D+00 RLast= 3.92D-01 DXNew= 5.0454D-01 1.1773D+00 Trust test= 8.26D-01 RLast= 3.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00523 0.00929 0.01092 0.01208 0.01321 Eigenvalues --- 0.01499 0.01721 0.01979 0.02191 0.02194 Eigenvalues --- 0.02207 0.02216 0.02230 0.02233 0.02248 Eigenvalues --- 0.02262 0.02285 0.07443 0.07492 0.15968 Eigenvalues --- 0.15997 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.21942 0.22003 0.22991 Eigenvalues --- 0.23690 0.24866 0.24896 0.24962 0.24994 Eigenvalues --- 0.25000 0.26429 0.28839 0.32952 0.33827 Eigenvalues --- 0.34396 0.34627 0.34776 0.35541 0.35544 Eigenvalues --- 0.35563 0.35721 0.35886 0.41982 0.42847 Eigenvalues --- 0.43206 0.44818 0.46723 0.47170 0.47307 Eigenvalues --- 0.47542 0.48070 0.69601 1.05953 1.07444 RFO step: Lambda=-1.90540262D-03 EMin= 5.22905437D-03 Quartic linear search produced a step of -0.06613. Iteration 1 RMS(Cart)= 0.06108651 RMS(Int)= 0.00298338 Iteration 2 RMS(Cart)= 0.00264692 RMS(Int)= 0.00138476 Iteration 3 RMS(Cart)= 0.00000978 RMS(Int)= 0.00138473 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00138473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80933 0.00018 -0.00019 0.00084 0.00176 2.81109 R2 2.42400 -0.00049 -0.00041 0.00175 0.00067 2.42467 R3 2.81128 -0.00064 -0.00010 -0.00116 -0.00126 2.81002 R4 2.25734 0.00059 0.00005 0.00023 0.00028 2.25762 R5 2.93523 -0.00122 0.00097 -0.01031 -0.00798 2.92725 R6 2.63789 -0.00167 -0.00037 -0.00058 -0.00253 2.63536 R7 2.60035 0.00070 0.00074 -0.00252 -0.00228 2.59807 R8 2.68439 -0.00270 0.00031 -0.00749 -0.00718 2.67721 R9 2.26341 0.00284 0.00007 0.00207 0.00213 2.26554 R10 2.05954 0.00007 0.00006 -0.00014 -0.00008 2.05946 R11 2.06649 -0.00002 0.00001 -0.00013 -0.00011 2.06637 R12 2.06266 0.00004 0.00001 0.00004 0.00006 2.06272 R13 2.62498 0.00244 0.00018 0.00381 0.00399 2.62897 R14 2.63301 -0.00189 -0.00002 -0.00357 -0.00359 2.62942 R15 2.62385 0.00010 0.00040 -0.00180 -0.00140 2.62245 R16 2.04593 -0.00103 0.00000 -0.00259 -0.00259 2.04334 R17 2.62038 0.00026 -0.00021 0.00145 0.00124 2.62162 R18 2.04318 0.00079 0.00000 0.00197 0.00197 2.04515 R19 2.62295 0.00061 0.00016 0.00036 0.00052 2.62347 R20 2.04801 -0.00005 0.00000 -0.00013 -0.00013 2.04787 R21 2.62824 -0.00048 -0.00017 -0.00013 -0.00029 2.62794 R22 2.04800 0.00001 0.00000 0.00001 0.00001 2.04801 R23 2.04759 0.00004 0.00001 0.00007 0.00007 2.04766 A1 1.92368 0.00036 -0.00026 0.00090 0.00235 1.92603 A2 2.20478 -0.00141 0.00093 -0.00913 -0.00920 2.19558 A3 2.15470 0.00105 -0.00067 0.00840 0.00672 2.16142 A4 2.27131 -0.00023 -0.00034 0.00798 -0.00178 2.26953 A5 1.80164 0.00009 -0.00018 0.00276 -0.00091 1.80073 A6 2.20778 0.00031 0.00066 0.00389 -0.00480 2.20299 A7 1.93458 -0.00069 0.00077 -0.00660 -0.00661 1.92797 A8 1.96510 0.00105 -0.00062 0.00633 0.00545 1.97055 A9 2.07864 -0.00231 -0.00405 0.01310 0.00920 2.08784 A10 2.22704 0.00126 0.00375 -0.01611 -0.01221 2.21483 A11 1.79815 -0.00080 -0.00044 -0.00272 -0.00159 1.79655 A12 2.23332 -0.00105 -0.00048 -0.00005 -0.00241 2.23091 A13 2.25172 0.00185 0.00090 0.00292 0.00190 2.25362 A14 1.92194 0.00057 -0.00022 0.00494 0.00472 1.92666 A15 1.93260 -0.00092 0.00013 -0.00654 -0.00641 1.92619 A16 1.92128 0.00004 0.00004 0.00012 0.00015 1.92143 A17 1.89511 0.00014 -0.00001 0.00063 0.00062 1.89573 A18 1.91603 -0.00006 -0.00005 0.00119 0.00113 1.91716 A19 1.87616 0.00023 0.00012 -0.00044 -0.00033 1.87583 A20 2.07631 0.00374 0.00300 -0.00305 -0.00001 2.07630 A21 2.10166 -0.00420 -0.00278 -0.00026 -0.00301 2.09865 A22 2.10513 0.00046 -0.00026 0.00321 0.00296 2.10809 A23 2.08330 -0.00078 -0.00035 -0.00055 -0.00092 2.08238 A24 2.09332 0.00073 0.00025 0.00176 0.00201 2.09533 A25 2.10646 0.00004 0.00011 -0.00131 -0.00120 2.10526 A26 2.08383 -0.00002 0.00063 -0.00383 -0.00322 2.08061 A27 2.08894 -0.00031 -0.00037 0.00042 0.00006 2.08900 A28 2.11027 0.00033 -0.00026 0.00344 0.00319 2.11345 A29 2.10392 -0.00004 0.00035 -0.00158 -0.00123 2.10269 A30 2.08161 0.00004 -0.00010 0.00050 0.00040 2.08201 A31 2.09761 0.00000 -0.00025 0.00108 0.00083 2.09845 A32 2.10196 0.00031 -0.00024 0.00203 0.00178 2.10374 A33 2.08347 -0.00013 0.00007 -0.00055 -0.00048 2.08300 A34 2.09771 -0.00019 0.00018 -0.00149 -0.00131 2.09640 A35 2.08802 0.00007 -0.00012 0.00076 0.00064 2.08866 A36 2.09586 0.00026 0.00013 0.00088 0.00100 2.09686 A37 2.09930 -0.00032 -0.00001 -0.00162 -0.00163 2.09766 D1 -3.07663 -0.00110 0.00361 -0.16571 -0.16200 3.04455 D2 -0.00791 0.00148 0.00670 0.05084 0.05745 0.04953 D3 0.07211 -0.00153 0.00384 -0.19166 -0.18759 -0.11548 D4 3.14083 0.00104 0.00693 0.02488 0.03185 -3.11050 D5 0.03842 -0.00124 -0.00317 -0.04591 -0.04889 -0.01048 D6 -3.11009 -0.00083 -0.00338 -0.02093 -0.02398 -3.13406 D7 2.69978 0.00069 -0.00172 0.05100 0.04927 2.74905 D8 -1.48728 0.00064 -0.00179 0.05078 0.04897 -1.43831 D9 0.58488 0.00037 -0.00153 0.04622 0.04467 0.62955 D10 -0.43376 0.00021 -0.00146 0.02185 0.02040 -0.41336 D11 1.66237 0.00016 -0.00153 0.02163 0.02011 1.68247 D12 -2.54867 -0.00011 -0.00128 0.01707 0.01581 -2.53286 D13 -0.02486 -0.00112 -0.00751 -0.03591 -0.04313 -0.06799 D14 3.11447 -0.00051 -0.00911 0.03306 0.02409 3.13857 D15 3.04744 0.00130 -0.00459 0.17025 0.16523 -3.07052 D16 -0.09642 0.00191 -0.00619 0.23922 0.23245 0.13604 D17 -0.05867 0.00042 -0.00235 0.02058 0.01831 -0.04037 D18 -3.04441 0.00020 0.00172 0.00158 0.00336 -3.04105 D19 0.04895 0.00055 0.00625 0.01276 0.01889 0.06785 D20 -3.09035 -0.00007 0.00791 -0.05722 -0.04955 -3.13989 D21 3.01851 0.00039 0.00043 0.03719 0.03767 3.05617 D22 -0.12079 -0.00023 0.00209 -0.03279 -0.03077 -0.15156 D23 -2.65093 -0.00083 0.00316 -0.07446 -0.07127 -2.72220 D24 0.50492 -0.00110 -0.00036 -0.06652 -0.06685 0.43807 D25 0.67255 -0.00098 0.00882 -0.09946 -0.09067 0.58188 D26 -2.45479 -0.00125 0.00530 -0.09152 -0.08625 -2.54103 D27 -3.13214 0.00011 -0.00281 0.01715 0.01444 -3.11770 D28 -0.00571 0.00002 -0.00199 0.00957 0.00765 0.00194 D29 -0.00483 0.00034 0.00078 0.00917 0.00995 0.00511 D30 3.12159 0.00025 0.00160 0.00158 0.00315 3.12475 D31 -3.13715 -0.00003 0.00218 -0.01391 -0.01164 3.13439 D32 -0.01383 0.00000 0.00222 -0.01245 -0.01016 -0.02399 D33 0.01894 -0.00033 -0.00132 -0.00579 -0.00711 0.01183 D34 -3.14093 -0.00029 -0.00129 -0.00432 -0.00563 3.13663 D35 -0.01106 -0.00008 0.00031 -0.00539 -0.00505 -0.01612 D36 3.13925 -0.00011 0.00018 -0.00518 -0.00499 3.13426 D37 -3.13737 0.00000 -0.00052 0.00223 0.00175 -3.13562 D38 0.01295 -0.00002 -0.00065 0.00244 0.00181 0.01476 D39 -0.01733 0.00007 0.00078 -0.00147 -0.00068 -0.01800 D40 3.13387 0.00004 0.00043 -0.00043 -0.00001 3.13386 D41 -3.14042 0.00004 0.00075 -0.00293 -0.00215 3.14062 D42 0.01078 0.00001 0.00039 -0.00189 -0.00148 0.00930 D43 0.01265 -0.00017 -0.00083 -0.00176 -0.00259 0.01005 D44 -3.13340 0.00001 -0.00030 0.00219 0.00188 -3.13152 D45 -3.13775 -0.00015 -0.00070 -0.00197 -0.00266 -3.14041 D46 -0.00061 0.00003 -0.00017 0.00197 0.00181 0.00120 D47 0.00171 0.00017 0.00028 0.00524 0.00551 0.00722 D48 -3.13542 -0.00001 -0.00025 0.00128 0.00103 -3.13439 D49 3.13361 0.00020 0.00064 0.00420 0.00484 3.13846 D50 -0.00351 0.00002 0.00011 0.00023 0.00036 -0.00316 Item Value Threshold Converged? Maximum Force 0.004203 0.000450 NO RMS Force 0.000989 0.000300 NO Maximum Displacement 0.280872 0.001800 NO RMS Displacement 0.061751 0.001200 NO Predicted change in Energy=-1.154377D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.193291 1.030184 0.112428 2 6 0 2.442280 -0.433771 0.024763 3 8 0 3.463821 -1.031060 -0.139432 4 7 0 0.933718 1.265428 0.179008 5 7 0 0.211941 0.073031 0.133681 6 6 0 1.014411 -1.032670 -0.020110 7 8 0 0.703898 -2.188198 -0.095164 8 6 0 3.236407 2.089424 0.145493 9 1 0 2.820831 3.041951 -0.182680 10 1 0 3.624945 2.209253 1.160564 11 1 0 4.074640 1.810315 -0.495545 12 6 0 -1.202805 0.112767 0.070386 13 6 0 -1.928460 -0.984868 0.522080 14 6 0 -1.849740 1.225945 -0.457233 15 6 0 -3.313450 -0.965340 0.436984 16 1 0 -1.412958 -1.850100 0.915541 17 6 0 -3.235704 1.238492 -0.516807 18 1 0 -1.267960 2.072034 -0.799172 19 6 0 -3.971817 0.144381 -0.075265 20 1 0 -3.878019 -1.823350 0.782616 21 1 0 -3.742138 2.107369 -0.920676 22 1 0 -5.053901 0.157559 -0.130576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487563 0.000000 3 O 2.434421 1.194680 0.000000 4 N 1.283081 2.277461 3.431717 0.000000 5 N 2.200532 2.289787 3.445045 1.394570 0.000000 6 C 2.379641 1.549033 2.452315 2.308119 1.374840 7 O 3.552375 2.472725 2.993009 3.472105 2.325413 8 C 1.487001 2.647966 3.141707 2.445908 3.635020 9 H 2.127934 3.502424 4.123679 2.616877 3.964956 10 H 2.130359 3.110357 3.495080 3.016117 4.155302 11 H 2.125490 2.823339 2.928025 3.258422 4.281883 12 C 3.518080 3.686113 4.809341 2.430052 1.416718 13 C 4.606200 4.433328 5.432902 3.656992 2.418950 14 C 4.087657 4.626923 5.781782 2.855521 2.434937 15 C 5.866145 5.794905 6.802057 4.804302 3.687627 16 H 4.684663 4.202658 5.056360 3.969368 2.636292 17 C 5.469307 5.943842 7.083567 4.227170 3.696984 18 H 3.727831 4.552341 5.696859 2.540637 2.656377 19 C 6.231246 6.440877 7.528246 5.038419 4.189580 20 H 6.741856 6.515478 7.441808 5.749583 4.554684 21 H 6.120209 6.752650 7.898477 4.876659 4.570005 22 H 7.303583 7.521072 8.600261 6.097114 5.273146 6 7 8 9 10 6 C 0.000000 7 O 1.198872 0.000000 8 C 3.835643 4.976903 0.000000 9 H 4.460058 5.643006 1.089821 0.000000 10 H 4.326540 5.426504 1.093477 1.773215 0.000000 11 H 4.203999 5.245027 1.091543 1.785175 1.761839 12 C 2.497251 2.992885 4.859980 4.983352 5.375027 13 C 2.992782 2.959442 6.022369 6.266396 6.438197 14 C 3.673661 4.278847 5.194013 5.018714 5.792784 15 C 4.352454 4.232925 7.233061 7.353351 7.664394 16 H 2.726858 2.370003 6.142428 6.562257 6.474477 17 C 4.844415 5.238363 6.561322 6.328168 7.129127 18 H 3.931329 4.746939 4.602392 4.247236 5.272563 19 C 5.123569 5.225287 7.469298 7.385628 7.968799 20 H 5.020499 4.679484 8.144371 8.335318 8.526383 21 H 5.770237 6.237035 7.059542 6.670131 7.656100 22 H 6.184922 6.217401 8.516896 8.386527 9.011041 11 12 13 14 15 11 H 0.000000 12 C 5.572555 0.000000 13 C 6.699687 1.391188 0.000000 14 C 5.953255 1.391428 2.419285 0.000000 15 C 7.947185 2.398236 1.387740 2.782768 0.000000 16 H 6.745631 2.147394 1.081286 3.396666 2.150276 17 C 7.332705 2.396817 2.780558 1.387300 2.402631 18 H 5.357617 2.144552 3.395087 1.082247 3.864939 19 C 8.227845 2.773020 2.409841 2.412237 1.388281 20 H 8.836402 3.378253 2.138156 3.866437 1.083688 21 H 7.833965 3.377700 3.864312 2.138425 3.386526 22 H 9.284130 3.856596 3.391088 3.393346 2.147601 16 17 18 19 20 16 H 0.000000 17 C 3.861790 0.000000 18 H 4.283037 2.155583 0.000000 19 C 3.392257 1.390647 3.398636 0.000000 20 H 2.468787 3.387616 4.948583 2.148656 0.000000 21 H 4.945537 1.083759 2.477412 2.149604 4.286050 22 H 4.287367 2.150217 4.294832 1.083577 2.478026 21 22 21 H 0.000000 22 H 2.479262 0.000000 Stoichiometry C10H8N2O2 Framework group C1[X(C10H8N2O2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.267261 0.861838 0.139536 2 6 0 2.450111 -0.600185 -0.065157 3 8 0 3.442612 -1.226778 -0.287828 4 7 0 1.020023 1.145911 0.239515 5 7 0 0.245550 -0.006581 0.109974 6 6 0 0.996678 -1.130779 -0.139367 7 8 0 0.634430 -2.262177 -0.300640 8 6 0 3.356713 1.868641 0.242570 9 1 0 2.981102 2.861235 -0.005186 10 1 0 3.758954 1.891307 1.259123 11 1 0 4.176129 1.604392 -0.428397 12 6 0 -1.166521 0.099751 0.067096 13 6 0 -1.936358 -0.997223 0.440468 14 6 0 -1.767831 1.278112 -0.364141 15 6 0 -3.319792 -0.910605 0.373920 16 1 0 -1.456477 -1.912366 0.758914 17 6 0 -3.152327 1.355815 -0.405780 18 1 0 -1.151963 2.122222 -0.645998 19 6 0 -3.932541 0.263605 -0.042127 20 1 0 -3.918964 -1.767629 0.658320 21 1 0 -3.623078 2.275010 -0.734427 22 1 0 -5.013405 0.328330 -0.083143 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6511140 0.4420961 0.3567584 Standard basis: 6-311G(d,p) (5D, 7F) There are 300 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 300 basis functions, 512 primitive gaussians, 314 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 823.8818696260 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 823.8702579468 Hartrees. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T NBF= 300 NBsUse= 300 1.00D-06 NBFU= 300 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -645.729596519 A.U. after 16 cycles Convg = 0.4353D-08 -V/T = 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128548 0.001826895 0.007832299 2 6 -0.001688041 0.000294299 -0.017586417 3 8 0.001712886 -0.000113537 0.005407401 4 7 0.000379989 -0.001078307 -0.004998147 5 7 -0.001096810 0.000182049 -0.002456145 6 6 0.001031054 0.001067797 0.013961115 7 8 0.001266508 -0.002371203 -0.003752167 8 6 -0.000477112 -0.000135992 0.000363247 9 1 -0.000031005 0.000031569 0.000222728 10 1 0.000359567 -0.000248640 0.000113512 11 1 -0.000221717 -0.000099143 -0.000343722 12 6 0.001104131 0.000025296 -0.000029234 13 6 -0.001343258 -0.001793789 0.000339697 14 6 0.000240723 0.000670373 0.001154830 15 6 0.000137269 0.000697740 0.000176335 16 1 -0.000758302 0.000566806 -0.000067058 17 6 -0.000319120 -0.000387040 0.000029242 18 1 0.000061727 -0.000126012 0.000152514 19 6 -0.000403846 0.000766415 -0.000421960 20 1 -0.000001170 0.000037151 0.000039557 21 1 -0.000048048 0.000053868 0.000033683 22 1 -0.000033975 0.000133407 -0.000171308 ------------------------------------------------------------------- Cartesian Forces: Max 0.017586417 RMS 0.003192823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006806606 RMS 0.001606185 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 4.43D-04 DEPred=-1.15D-03 R=-3.84D-01 Trust test=-3.84D-01 RLast= 4.39D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.59238. Iteration 1 RMS(Cart)= 0.03648613 RMS(Int)= 0.00065519 Iteration 2 RMS(Cart)= 0.00080614 RMS(Int)= 0.00033193 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00033193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81109 0.00016 -0.00104 0.00000 -0.00131 2.80978 R2 2.42467 -0.00156 -0.00040 0.00000 -0.00024 2.42443 R3 2.81002 -0.00057 0.00074 0.00000 0.00074 2.81077 R4 2.25762 0.00078 -0.00017 0.00000 -0.00017 2.25745 R5 2.92725 0.00073 0.00473 0.00000 0.00441 2.93166 R6 2.63536 -0.00023 0.00150 0.00000 0.00187 2.63723 R7 2.59807 0.00246 0.00135 0.00000 0.00147 2.59954 R8 2.67721 0.00132 0.00425 0.00000 0.00425 2.68146 R9 2.26554 0.00219 -0.00126 0.00000 -0.00126 2.26428 R10 2.05946 -0.00003 0.00005 0.00000 0.00005 2.05951 R11 2.06637 0.00021 0.00007 0.00000 0.00007 2.06644 R12 2.06272 0.00006 -0.00003 0.00000 -0.00003 2.06268 R13 2.62897 0.00194 -0.00236 0.00000 -0.00236 2.62660 R14 2.62942 0.00032 0.00213 0.00000 0.00213 2.63155 R15 2.62245 0.00075 0.00083 0.00000 0.00083 2.62328 R16 2.04334 -0.00084 0.00153 0.00000 0.00153 2.04487 R17 2.62162 -0.00005 -0.00073 0.00000 -0.00073 2.62088 R18 2.04515 -0.00011 -0.00117 0.00000 -0.00117 2.04398 R19 2.62347 0.00052 -0.00031 0.00000 -0.00031 2.62316 R20 2.04787 -0.00002 0.00008 0.00000 0.00008 2.04795 R21 2.62794 -0.00104 0.00017 0.00000 0.00017 2.62812 R22 2.04801 0.00005 -0.00001 0.00000 -0.00001 2.04800 R23 2.04766 0.00004 -0.00004 0.00000 -0.00004 2.04762 A1 1.92603 -0.00052 -0.00139 0.00000 -0.00178 1.92424 A2 2.19558 -0.00006 0.00545 0.00000 0.00568 2.20126 A3 2.16142 0.00059 -0.00398 0.00000 -0.00375 2.15767 A4 2.26953 -0.00115 0.00106 0.00000 0.00331 2.27283 A5 1.80073 0.00047 0.00054 0.00000 0.00142 1.80215 A6 2.20299 0.00141 0.00284 0.00000 0.00509 2.20808 A7 1.92797 0.00199 0.00391 0.00000 0.00411 1.93209 A8 1.97055 -0.00139 -0.00323 0.00000 -0.00313 1.96742 A9 2.08784 -0.00533 -0.00545 0.00000 -0.00548 2.08236 A10 2.21483 0.00681 0.00723 0.00000 0.00720 2.22204 A11 1.79655 -0.00025 0.00094 0.00000 0.00059 1.79715 A12 2.23091 -0.00199 0.00143 0.00000 0.00187 2.23278 A13 2.25362 0.00246 -0.00113 0.00000 -0.00068 2.25294 A14 1.92666 0.00011 -0.00280 0.00000 -0.00280 1.92387 A15 1.92619 0.00009 0.00380 0.00000 0.00380 1.92999 A16 1.92143 -0.00046 -0.00009 0.00000 -0.00009 1.92134 A17 1.89573 0.00006 -0.00037 0.00000 -0.00037 1.89536 A18 1.91716 0.00010 -0.00067 0.00000 -0.00067 1.91649 A19 1.87583 0.00010 0.00020 0.00000 0.00020 1.87603 A20 2.07630 0.00586 0.00001 0.00000 0.00001 2.07630 A21 2.09865 -0.00474 0.00179 0.00000 0.00179 2.10043 A22 2.10809 -0.00110 -0.00175 0.00000 -0.00175 2.10634 A23 2.08238 -0.00063 0.00054 0.00000 0.00055 2.08293 A24 2.09533 0.00072 -0.00119 0.00000 -0.00119 2.09414 A25 2.10526 -0.00009 0.00071 0.00000 0.00071 2.10597 A26 2.08061 0.00120 0.00191 0.00000 0.00191 2.08252 A27 2.08900 -0.00075 -0.00003 0.00000 -0.00003 2.08897 A28 2.11345 -0.00045 -0.00189 0.00000 -0.00189 2.11156 A29 2.10269 0.00082 0.00073 0.00000 0.00073 2.10342 A30 2.08201 -0.00040 -0.00024 0.00000 -0.00024 2.08178 A31 2.09845 -0.00042 -0.00049 0.00000 -0.00049 2.09795 A32 2.10374 0.00003 -0.00105 0.00000 -0.00105 2.10269 A33 2.08300 0.00001 0.00028 0.00000 0.00028 2.08328 A34 2.09640 -0.00004 0.00077 0.00000 0.00077 2.09718 A35 2.08866 -0.00032 -0.00038 0.00000 -0.00038 2.08828 A36 2.09686 0.00035 -0.00059 0.00000 -0.00059 2.09627 A37 2.09766 -0.00004 0.00097 0.00000 0.00097 2.09863 D1 3.04455 0.00148 0.09596 0.00000 0.09600 3.14055 D2 0.04953 -0.00401 -0.03403 0.00000 -0.03406 0.01547 D3 -0.11548 0.00244 0.11113 0.00000 0.11114 -0.00434 D4 -3.11050 -0.00305 -0.01887 0.00000 -0.01892 -3.12942 D5 -0.01048 0.00267 0.02896 0.00000 0.02896 0.01849 D6 -3.13406 0.00174 0.01420 0.00000 0.01416 -3.11990 D7 2.74905 -0.00033 -0.02918 0.00000 -0.02918 2.71986 D8 -1.43831 -0.00013 -0.02901 0.00000 -0.02900 -1.46731 D9 0.62955 -0.00023 -0.02646 0.00000 -0.02646 0.60309 D10 -0.41336 0.00074 -0.01209 0.00000 -0.01209 -0.42545 D11 1.68247 0.00094 -0.01191 0.00000 -0.01191 1.67056 D12 -2.53286 0.00084 -0.00937 0.00000 -0.00937 -2.54222 D13 -0.06799 0.00376 0.02555 0.00000 0.02552 -0.04246 D14 3.13857 0.00016 -0.01427 0.00000 -0.01426 3.12430 D15 -3.07052 -0.00117 -0.09788 0.00000 -0.09785 3.11482 D16 0.13604 -0.00477 -0.13770 0.00000 -0.13764 -0.00160 D17 -0.04037 0.00008 -0.01084 0.00000 -0.01087 -0.05123 D18 -3.04105 -0.00110 -0.00199 0.00000 -0.00195 -3.04301 D19 0.06785 -0.00261 -0.01119 0.00000 -0.01119 0.05666 D20 -3.13989 0.00082 0.02935 0.00000 0.02938 -3.11051 D21 3.05617 -0.00258 -0.02231 0.00000 -0.02231 3.03387 D22 -0.15156 0.00085 0.01823 0.00000 0.01826 -0.13331 D23 -2.72220 -0.00007 0.04222 0.00000 0.04222 -2.67998 D24 0.43807 -0.00064 0.03960 0.00000 0.03960 0.47767 D25 0.58188 -0.00051 0.05371 0.00000 0.05371 0.63559 D26 -2.54103 -0.00107 0.05109 0.00000 0.05109 -2.48994 D27 -3.11770 -0.00036 -0.00855 0.00000 -0.00856 -3.12625 D28 0.00194 -0.00020 -0.00453 0.00000 -0.00453 -0.00260 D29 0.00511 0.00017 -0.00589 0.00000 -0.00589 -0.00078 D30 3.12475 0.00033 -0.00187 0.00000 -0.00187 3.12288 D31 3.13439 0.00034 0.00690 0.00000 0.00689 3.14129 D32 -0.02399 0.00036 0.00602 0.00000 0.00602 -0.01797 D33 0.01183 -0.00031 0.00421 0.00000 0.00421 0.01604 D34 3.13663 -0.00029 0.00333 0.00000 0.00333 3.13996 D35 -0.01612 0.00009 0.00299 0.00000 0.00299 -0.01312 D36 3.13426 0.00003 0.00296 0.00000 0.00295 3.13722 D37 -3.13562 -0.00008 -0.00104 0.00000 -0.00104 -3.13666 D38 0.01476 -0.00013 -0.00107 0.00000 -0.00107 0.01368 D39 -0.01800 0.00019 0.00040 0.00000 0.00040 -0.01760 D40 3.13386 0.00008 0.00000 0.00000 0.00000 3.13387 D41 3.14062 0.00016 0.00127 0.00000 0.00127 -3.14129 D42 0.00930 0.00006 0.00088 0.00000 0.00088 0.01018 D43 0.01005 -0.00020 0.00154 0.00000 0.00154 0.01159 D44 -3.13152 -0.00010 -0.00111 0.00000 -0.00112 -3.13264 D45 -3.14041 -0.00014 0.00158 0.00000 0.00157 -3.13883 D46 0.00120 -0.00005 -0.00108 0.00000 -0.00108 0.00013 D47 0.00722 0.00006 -0.00326 0.00000 -0.00326 0.00395 D48 -3.13439 -0.00004 -0.00061 0.00000 -0.00061 -3.13500 D49 3.13846 0.00017 -0.00287 0.00000 -0.00287 3.13559 D50 -0.00316 0.00007 -0.00021 0.00000 -0.00021 -0.00337 Item Value Threshold Converged? Maximum Force 0.006807 0.000450 NO RMS Force 0.001606 0.000300 NO Maximum Displacement 0.166715 0.001800 NO RMS Displacement 0.036595 0.001200 NO Predicted change in Energy=-3.975160D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.195677 1.025886 0.112138 2 6 0 2.449012 -0.431751 -0.035859 3 8 0 3.478498 -1.029843 -0.133301 4 7 0 0.934868 1.252610 0.182355 5 7 0 0.214804 0.058723 0.121238 6 6 0 1.022077 -1.039959 -0.061875 7 8 0 0.714417 -2.191598 -0.183385 8 6 0 3.229401 2.093360 0.177393 9 1 0 2.806521 3.047207 -0.137426 10 1 0 3.608326 2.199647 1.197632 11 1 0 4.075789 1.835092 -0.461632 12 6 0 -1.202188 0.104405 0.061911 13 6 0 -1.931278 -0.975590 0.545612 14 6 0 -1.848014 1.207443 -0.490741 15 6 0 -3.317351 -0.947137 0.474661 16 1 0 -1.417262 -1.834395 0.956926 17 6 0 -3.233935 1.229594 -0.538233 18 1 0 -1.264812 2.039768 -0.860922 19 6 0 -3.973393 0.153666 -0.058922 20 1 0 -3.884600 -1.791549 0.848383 21 1 0 -3.737454 2.090841 -0.961609 22 1 0 -5.055870 0.172356 -0.103460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486872 0.000000 3 O 2.435548 1.194592 0.000000 4 N 1.282954 2.275372 3.432096 0.000000 5 N 2.204392 2.292799 3.449849 1.395562 0.000000 6 C 2.382297 1.551367 2.457480 2.307190 1.375616 7 O 3.554388 2.475409 2.998720 3.470581 2.325157 8 C 1.487395 2.651541 3.148489 2.443720 3.637403 9 H 2.126300 3.498754 4.132059 2.612647 3.964208 10 H 2.133445 3.128860 3.495404 3.012481 4.154295 11 H 2.125759 2.822457 2.944896 3.258741 4.289806 12 C 3.520956 3.691650 4.820108 2.428968 1.418969 13 C 4.607121 4.452057 5.452480 3.648510 2.419827 14 C 4.092415 4.621505 5.788345 2.863482 2.439118 15 C 5.866662 5.811816 6.823490 4.796425 3.689551 16 H 4.684891 4.230970 5.079799 3.957533 2.635509 17 C 5.472217 5.942082 7.094066 4.230685 3.701303 18 H 3.734941 4.536697 5.696572 2.558640 2.660534 19 C 6.232772 6.449072 7.545654 5.035565 4.193145 20 H 6.741644 6.538010 7.467202 5.739144 4.556025 21 H 6.122834 6.744838 7.905360 4.882815 4.574102 22 H 7.304788 7.529460 8.618677 6.094061 5.276685 6 7 8 9 10 6 C 0.000000 7 O 1.198203 0.000000 8 C 3.840211 4.981584 0.000000 9 H 4.460368 5.641285 1.089845 0.000000 10 H 4.332447 5.437366 1.093513 1.773029 0.000000 11 H 4.213180 5.252664 1.091526 1.784762 1.761982 12 C 2.504445 3.000863 4.858833 4.976903 5.368514 13 C 3.015872 3.001636 6.015534 6.252694 6.418292 14 C 3.670444 4.267787 5.197249 5.017395 5.797130 15 C 4.373456 4.270464 7.224469 7.336978 7.641331 16 H 2.760336 2.443760 6.134037 6.547365 6.448873 17 C 4.846795 5.236407 6.559948 6.320718 7.125360 18 H 3.918298 4.720261 4.612908 4.256070 5.292512 19 C 5.136094 5.243217 7.463143 7.371972 7.952825 20 H 5.046675 4.730280 8.133373 8.316038 8.496797 21 H 5.767544 6.226080 7.059348 6.664647 7.657326 22 H 6.197812 6.236255 8.509692 8.371566 8.992833 11 12 13 14 15 11 H 0.000000 12 C 5.579105 0.000000 13 C 6.708154 1.389939 0.000000 14 C 5.957032 1.392554 2.417973 0.000000 15 C 7.954619 2.397920 1.388180 2.780857 0.000000 16 H 6.756556 2.146219 1.082098 3.396183 2.151777 17 C 7.335159 2.398795 2.781091 1.386911 2.402305 18 H 5.359417 2.145034 3.393361 1.081630 3.862421 19 C 8.232782 2.774276 2.410584 2.411255 1.388117 20 H 8.845138 3.377650 2.138440 3.864568 1.083730 21 H 7.833400 3.379511 3.864840 2.138245 3.386542 22 H 9.288712 3.857827 3.391482 3.392894 2.147076 16 17 18 19 20 16 H 0.000000 17 C 3.863136 0.000000 18 H 4.282166 2.153591 0.000000 19 C 3.393838 1.390739 3.396615 0.000000 20 H 2.470096 3.387237 4.946110 2.148243 0.000000 21 H 4.946872 1.083756 2.475218 2.150153 4.286103 22 H 4.288465 2.150866 4.293378 1.083554 2.476853 21 22 21 H 0.000000 22 H 2.480973 0.000000 Stoichiometry C10H8N2O2 Framework group C1[X(C10H8N2O2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.265474 0.864372 0.144274 2 6 0 2.455515 -0.589211 -0.104254 3 8 0 3.457930 -1.222073 -0.251563 4 7 0 1.015953 1.138629 0.241503 5 7 0 0.245302 -0.017009 0.106627 6 6 0 1.003827 -1.133697 -0.157889 7 8 0 0.646603 -2.260466 -0.354041 8 6 0 3.344136 1.880528 0.271786 9 1 0 2.960224 2.870492 0.026129 10 1 0 3.733899 1.901256 1.293268 11 1 0 4.174562 1.630884 -0.391160 12 6 0 -1.168815 0.092151 0.063849 13 6 0 -1.940074 -0.986577 0.480302 14 6 0 -1.770664 1.256356 -0.406910 15 6 0 -3.324111 -0.895102 0.424472 16 1 0 -1.460433 -1.892187 0.827794 17 6 0 -3.154664 1.339949 -0.439763 18 1 0 -1.154966 2.086632 -0.725472 19 6 0 -3.936136 0.266010 -0.027317 20 1 0 -3.924362 -1.738339 0.745599 21 1 0 -3.623793 2.248372 -0.799223 22 1 0 -5.017103 0.333190 -0.060310 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6475258 0.4402009 0.3567240 Standard basis: 6-311G(d,p) (5D, 7F) There are 300 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 300 basis functions, 512 primitive gaussians, 314 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 823.1723114913 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 823.1606797443 Hartrees. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T NBF= 300 NBsUse= 300 1.00D-06 NBFU= 300 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -645.730433187 A.U. after 16 cycles Convg = 0.2953D-08 -V/T = 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000819628 0.001258620 0.001323938 2 6 -0.000765655 -0.000841593 -0.002078522 3 8 0.000612702 0.000262586 0.000307200 4 7 -0.000793435 -0.000928861 -0.001788481 5 7 -0.000475083 0.002268514 -0.002575081 6 6 0.000537079 0.002076866 0.004552556 7 8 0.000778324 -0.002680566 -0.001218321 8 6 -0.000173154 -0.000401206 -0.000178950 9 1 0.000044327 0.000158204 0.000317466 10 1 0.000105882 -0.000483385 0.000085624 11 1 -0.000144698 0.000014479 -0.000275861 12 6 0.001717074 0.000156559 -0.000299014 13 6 -0.001127227 -0.002271120 0.000687077 14 6 0.001222481 0.000069717 0.001522523 15 6 0.000204123 0.000137121 0.000177155 16 1 -0.000670055 0.000635192 -0.000157594 17 6 -0.000397734 -0.000563641 0.000160442 18 1 0.000423391 0.000271134 0.000056039 19 6 -0.000211204 0.000570094 -0.000547246 20 1 0.000006874 0.000041929 -0.000001255 21 1 -0.000041284 0.000044313 0.000064962 22 1 -0.000033099 0.000205045 -0.000134660 ------------------------------------------------------------------- Cartesian Forces: Max 0.004552556 RMS 0.001089944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004347465 RMS 0.000945975 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00619 0.00897 0.01108 0.01161 0.01363 Eigenvalues --- 0.01716 0.01874 0.02022 0.02186 0.02206 Eigenvalues --- 0.02216 0.02224 0.02230 0.02233 0.02248 Eigenvalues --- 0.02262 0.04871 0.07441 0.07500 0.15926 Eigenvalues --- 0.15997 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.16012 0.21978 0.22029 0.23351 Eigenvalues --- 0.23767 0.24893 0.24985 0.24987 0.24991 Eigenvalues --- 0.25181 0.26431 0.28654 0.32941 0.33807 Eigenvalues --- 0.34397 0.34627 0.34776 0.35541 0.35544 Eigenvalues --- 0.35563 0.35653 0.35844 0.41791 0.42867 Eigenvalues --- 0.43086 0.44706 0.46722 0.47095 0.47290 Eigenvalues --- 0.47338 0.47901 0.69623 1.05525 1.07421 RFO step: Lambda=-9.23480382D-04 EMin= 6.19339553D-03 Quartic linear search produced a step of 0.00312. Iteration 1 RMS(Cart)= 0.05902522 RMS(Int)= 0.00102177 Iteration 2 RMS(Cart)= 0.00172560 RMS(Int)= 0.00011956 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00011955 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80978 0.00011 0.00000 0.00099 0.00098 2.81076 R2 2.42443 -0.00096 0.00000 -0.00112 -0.00109 2.42334 R3 2.81077 -0.00063 0.00000 -0.00235 -0.00236 2.80841 R4 2.25745 0.00037 0.00000 0.00047 0.00047 2.25792 R5 2.93166 -0.00051 -0.00001 -0.00516 -0.00521 2.92645 R6 2.63723 -0.00126 0.00000 -0.00381 -0.00378 2.63345 R7 2.59954 0.00125 0.00000 0.00155 0.00155 2.60108 R8 2.68146 -0.00118 -0.00001 -0.00599 -0.00599 2.67547 R9 2.26428 0.00250 0.00000 0.00324 0.00325 2.26752 R10 2.05951 0.00003 0.00000 0.00004 0.00004 2.05955 R11 2.06644 0.00007 0.00000 0.00014 0.00014 2.06658 R12 2.06268 0.00005 0.00000 0.00015 0.00015 2.06284 R13 2.62660 0.00217 0.00001 0.00637 0.00637 2.63298 R14 2.63155 -0.00101 0.00000 -0.00374 -0.00375 2.62780 R15 2.62328 0.00036 0.00000 0.00024 0.00024 2.62352 R16 2.04487 -0.00088 0.00000 -0.00356 -0.00356 2.04131 R17 2.62088 0.00014 0.00000 0.00068 0.00068 2.62156 R18 2.04398 0.00042 0.00000 0.00202 0.00203 2.04601 R19 2.62316 0.00060 0.00000 0.00146 0.00146 2.62463 R20 2.04795 -0.00004 0.00000 -0.00016 -0.00016 2.04779 R21 2.62812 -0.00068 0.00000 -0.00165 -0.00165 2.62647 R22 2.04800 0.00003 0.00000 0.00009 0.00009 2.04809 R23 2.04762 0.00004 0.00000 0.00015 0.00015 2.04777 A1 1.92424 0.00012 0.00000 0.00121 0.00097 1.92521 A2 2.20126 -0.00093 -0.00001 -0.00759 -0.00748 2.19378 A3 2.15767 0.00081 0.00001 0.00639 0.00652 2.16419 A4 2.27283 -0.00064 0.00000 -0.00242 -0.00233 2.27050 A5 1.80215 0.00003 0.00000 0.00119 0.00081 1.80295 A6 2.20808 0.00062 0.00000 0.00091 0.00099 2.20907 A7 1.93209 0.00029 -0.00001 -0.00232 -0.00263 1.92946 A8 1.96742 0.00006 0.00001 0.00413 0.00380 1.97122 A9 2.08236 -0.00333 0.00001 -0.00798 -0.00798 2.07437 A10 2.22204 0.00331 -0.00002 0.00768 0.00768 2.22972 A11 1.79715 -0.00046 0.00000 -0.00082 -0.00156 1.79558 A12 2.23278 -0.00146 0.00000 -0.00643 -0.00671 2.22607 A13 2.25294 0.00195 0.00000 0.00854 0.00824 2.26119 A14 1.92387 0.00038 0.00001 0.00490 0.00491 1.92878 A15 1.92999 -0.00051 -0.00001 -0.00629 -0.00630 1.92369 A16 1.92134 -0.00017 0.00000 -0.00104 -0.00105 1.92029 A17 1.89536 0.00011 0.00000 0.00114 0.00115 1.89651 A18 1.91649 0.00001 0.00000 0.00117 0.00117 1.91766 A19 1.87603 0.00018 0.00000 0.00003 0.00002 1.87604 A20 2.07630 0.00435 0.00000 0.01641 0.01639 2.09269 A21 2.10043 -0.00424 0.00000 -0.01748 -0.01751 2.08293 A22 2.10634 -0.00011 0.00000 0.00128 0.00123 2.10757 A23 2.08293 -0.00072 0.00000 -0.00284 -0.00286 2.08007 A24 2.09414 0.00065 0.00000 0.00386 0.00387 2.09801 A25 2.10597 0.00007 0.00000 -0.00107 -0.00106 2.10491 A26 2.08252 0.00043 0.00000 -0.00004 -0.00006 2.08246 A27 2.08897 -0.00046 0.00000 -0.00215 -0.00214 2.08682 A28 2.11156 0.00003 0.00000 0.00222 0.00224 2.11380 A29 2.10342 0.00028 0.00000 0.00106 0.00105 2.10447 A30 2.08178 -0.00012 0.00000 -0.00053 -0.00052 2.08126 A31 2.09795 -0.00016 0.00000 -0.00053 -0.00052 2.09743 A32 2.10269 0.00020 0.00000 0.00099 0.00098 2.10367 A33 2.08328 -0.00007 0.00000 -0.00014 -0.00013 2.08315 A34 2.09718 -0.00012 0.00000 -0.00084 -0.00083 2.09634 A35 2.08828 -0.00008 0.00000 -0.00031 -0.00032 2.08796 A36 2.09627 0.00029 0.00000 0.00225 0.00225 2.09851 A37 2.09863 -0.00021 0.00000 -0.00192 -0.00193 2.09670 D1 3.14055 -0.00007 -0.00021 -0.06068 -0.06083 3.07972 D2 0.01547 -0.00074 0.00007 -0.03964 -0.03962 -0.02414 D3 -0.00434 0.00006 -0.00024 -0.05828 -0.05848 -0.06281 D4 -3.12942 -0.00061 0.00004 -0.03724 -0.03726 3.11650 D5 0.01849 0.00035 -0.00006 0.00711 0.00703 0.02552 D6 -3.11990 0.00022 -0.00003 0.00482 0.00476 -3.11515 D7 2.71986 0.00027 0.00006 0.04393 0.04400 2.76386 D8 -1.46731 0.00033 0.00006 0.04448 0.04454 -1.42278 D9 0.60309 0.00013 0.00006 0.03996 0.04002 0.64311 D10 -0.42545 0.00042 0.00003 0.04662 0.04665 -0.37880 D11 1.67056 0.00048 0.00003 0.04717 0.04719 1.71775 D12 -2.54222 0.00028 0.00002 0.04265 0.04267 -2.49956 D13 -0.04246 0.00087 -0.00005 0.05583 0.05569 0.01323 D14 3.12430 -0.00020 0.00003 0.00416 0.00446 3.12877 D15 3.11482 0.00025 0.00021 0.07586 0.07594 -3.09243 D16 -0.00160 -0.00082 0.00030 0.02419 0.02471 0.02311 D17 -0.05123 0.00029 0.00002 0.03455 0.03459 -0.01664 D18 -3.04301 -0.00033 0.00000 0.00871 0.00891 -3.03410 D19 0.05666 -0.00074 0.00002 -0.05623 -0.05627 0.00038 D20 -3.11051 0.00028 -0.00006 -0.00403 -0.00390 -3.11441 D21 3.03387 -0.00079 0.00005 -0.02955 -0.02948 3.00438 D22 -0.13331 0.00023 -0.00004 0.02265 0.02289 -0.11041 D23 -2.67998 -0.00054 -0.00009 -0.06976 -0.06992 -2.74990 D24 0.47767 -0.00092 -0.00008 -0.08432 -0.08446 0.39321 D25 0.63559 -0.00082 -0.00012 -0.09912 -0.09918 0.53641 D26 -2.48994 -0.00120 -0.00011 -0.11368 -0.11372 -2.60367 D27 -3.12625 -0.00008 0.00002 0.00169 0.00157 -3.12468 D28 -0.00260 -0.00008 0.00001 -0.00151 -0.00161 -0.00421 D29 -0.00078 0.00026 0.00001 0.01613 0.01615 0.01537 D30 3.12288 0.00026 0.00000 0.01293 0.01297 3.13585 D31 3.14129 0.00011 -0.00001 -0.00167 -0.00182 3.13947 D32 -0.01797 0.00014 -0.00001 0.00064 0.00052 -0.01746 D33 0.01604 -0.00032 -0.00001 -0.01663 -0.01664 -0.00060 D34 3.13996 -0.00029 -0.00001 -0.01432 -0.01430 3.12567 D35 -0.01312 -0.00001 -0.00001 -0.00356 -0.00358 -0.01670 D36 3.13722 -0.00005 -0.00001 -0.00477 -0.00476 3.13246 D37 -3.13666 -0.00001 0.00000 -0.00039 -0.00044 -3.13710 D38 0.01368 -0.00005 0.00000 -0.00160 -0.00162 0.01207 D39 -0.01760 0.00012 0.00000 0.00454 0.00451 -0.01309 D40 3.13387 0.00006 0.00000 0.00262 0.00262 3.13649 D41 -3.14129 0.00009 0.00000 0.00224 0.00218 -3.13911 D42 0.01018 0.00003 0.00000 0.00032 0.00030 0.01048 D43 0.01159 -0.00018 0.00000 -0.00831 -0.00829 0.00330 D44 -3.13264 -0.00004 0.00000 -0.00043 -0.00040 -3.13303 D45 -3.13883 -0.00014 0.00000 -0.00709 -0.00710 3.13725 D46 0.00013 0.00000 0.00000 0.00079 0.00079 0.00092 D47 0.00395 0.00012 0.00001 0.00782 0.00784 0.01179 D48 -3.13500 -0.00002 0.00000 -0.00008 -0.00005 -3.13505 D49 3.13559 0.00018 0.00001 0.00975 0.00975 -3.13785 D50 -0.00337 0.00004 0.00000 0.00186 0.00186 -0.00151 Item Value Threshold Converged? Maximum Force 0.004347 0.000450 NO RMS Force 0.000946 0.000300 NO Maximum Displacement 0.297565 0.001800 NO RMS Displacement 0.058904 0.001200 NO Predicted change in Energy=-4.960854D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.181495 1.032328 0.097482 2 6 0 2.449641 -0.426702 -0.010487 3 8 0 3.482780 -1.011133 -0.147275 4 7 0 0.919255 1.249249 0.162193 5 7 0 0.214718 0.047047 0.143467 6 6 0 1.034583 -1.053768 0.040519 7 8 0 0.747409 -2.216922 -0.025921 8 6 0 3.211437 2.103244 0.129041 9 1 0 2.778470 3.058329 -0.167875 10 1 0 3.621661 2.203498 1.137802 11 1 0 4.037468 1.847172 -0.537071 12 6 0 -1.198882 0.084595 0.074142 13 6 0 -1.945107 -1.006878 0.513630 14 6 0 -1.826299 1.215825 -0.436111 15 6 0 -3.329528 -0.962109 0.419998 16 1 0 -1.448365 -1.883286 0.903522 17 6 0 -3.211354 1.251006 -0.506143 18 1 0 -1.228253 2.058869 -0.758387 19 6 0 -3.967412 0.162942 -0.086347 20 1 0 -3.910561 -1.813822 0.753569 21 1 0 -3.701201 2.134245 -0.899290 22 1 0 -5.048721 0.195048 -0.149576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487390 0.000000 3 O 2.434950 1.194842 0.000000 4 N 1.282378 2.276117 3.431728 0.000000 5 N 2.200251 2.289765 3.447391 1.393561 0.000000 6 C 2.381270 1.548612 2.455759 2.309110 1.376435 7 O 3.553795 2.470368 2.991807 3.475523 2.331954 8 C 1.486149 2.645832 3.138363 2.446325 3.634347 9 H 2.128725 3.504046 4.130011 2.615033 3.967061 10 H 2.127905 3.100024 3.464760 3.027441 4.152860 11 H 2.123974 2.822940 2.937605 3.251113 4.279837 12 C 3.510797 3.685147 4.813274 2.418817 1.415797 13 C 4.621730 4.463756 5.467977 3.663085 2.431589 14 C 4.047321 4.600295 5.764467 2.810187 2.422334 15 C 5.869682 5.819860 6.836062 4.796741 3.695476 16 H 4.725081 4.260457 5.116738 3.995994 2.658893 17 C 5.430930 5.925136 7.075131 4.184328 3.689102 18 H 3.662333 4.501591 5.656165 2.472801 2.634945 19 C 6.212784 6.444533 7.542382 5.012120 4.190042 20 H 6.756047 6.554392 7.491150 5.749718 4.566507 21 H 6.067445 6.721701 7.878357 4.822714 4.558306 22 H 7.282726 7.525380 8.616344 6.068383 5.273667 6 7 8 9 10 6 C 0.000000 7 O 1.199921 0.000000 8 C 3.835786 4.975870 0.000000 9 H 4.471455 5.654523 1.089865 0.000000 10 H 4.301951 5.399601 1.093587 1.773837 0.000000 11 H 4.215018 5.253820 1.091607 1.785576 1.762119 12 C 2.507064 3.015799 4.850657 4.972021 5.372035 13 C 3.017381 3.000828 6.034130 6.269174 6.456393 14 C 3.682781 4.309986 5.146425 4.966957 5.756124 15 C 4.381538 4.288918 7.229472 7.336017 7.671723 16 H 2.756430 2.407613 6.181100 6.590416 6.516276 17 C 4.861975 5.284784 6.510147 6.265687 7.092241 18 H 3.930291 4.766775 4.527731 4.171505 5.209426 19 C 5.149411 5.281756 7.439559 7.341446 7.953391 20 H 5.053769 4.739914 8.152073 8.326467 8.545225 21 H 5.785699 6.283753 6.988776 6.585972 7.601239 22 H 6.213072 6.279173 8.482278 8.334484 8.992593 11 12 13 14 15 11 H 0.000000 12 C 5.558743 0.000000 13 C 6.711243 1.393311 0.000000 14 C 5.898522 1.390572 2.420028 0.000000 15 C 7.942334 2.398928 1.388306 2.781370 0.000000 16 H 6.788666 2.150039 1.080213 3.397343 2.149684 17 C 7.273362 2.397350 2.782330 1.387271 2.401995 18 H 5.274620 2.142831 3.395691 1.082702 3.863969 19 C 8.192551 2.774284 2.412088 2.411486 1.388892 20 H 8.845326 3.379173 2.138162 3.865003 1.083644 21 H 7.752459 3.377904 3.866117 2.138524 3.386158 22 H 9.243295 3.857915 3.393654 3.392358 2.149198 16 17 18 19 20 16 H 0.000000 17 C 3.862521 0.000000 18 H 4.283804 2.156144 0.000000 19 C 3.393006 1.389869 3.398407 0.000000 20 H 2.467737 3.386581 4.947577 2.148554 0.000000 21 H 4.946307 1.083801 2.478105 2.148902 4.285207 22 H 4.288479 2.148977 4.294235 1.083632 2.479241 21 22 21 H 0.000000 22 H 2.477572 0.000000 Stoichiometry C10H8N2O2 Framework group C1[X(C10H8N2O2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.249867 0.872191 0.133181 2 6 0 2.454062 -0.581867 -0.104196 3 8 0 3.460034 -1.195333 -0.302502 4 7 0 0.998649 1.135881 0.230205 5 7 0 0.242802 -0.029171 0.114621 6 6 0 1.013675 -1.150508 -0.092580 7 8 0 0.676137 -2.290202 -0.256825 8 6 0 3.325236 1.891678 0.246598 9 1 0 2.931763 2.886525 0.038600 10 1 0 3.746568 1.885953 1.255746 11 1 0 4.134695 1.660036 -0.448185 12 6 0 -1.168320 0.074114 0.064165 13 6 0 -1.957780 -1.019003 0.415115 14 6 0 -1.749978 1.271147 -0.338917 15 6 0 -3.339613 -0.907642 0.340757 16 1 0 -1.496537 -1.946369 0.721882 17 6 0 -3.132690 1.370930 -0.390593 18 1 0 -1.118438 2.113042 -0.593109 19 6 0 -3.931966 0.283344 -0.058856 20 1 0 -3.954451 -1.759872 0.605261 21 1 0 -3.586773 2.305087 -0.700084 22 1 0 -5.011307 0.366609 -0.107318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6407330 0.4430433 0.3561582 Standard basis: 6-311G(d,p) (5D, 7F) There are 300 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 300 basis functions, 512 primitive gaussians, 314 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 823.6296567539 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 823.6180371070 Hartrees. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T NBF= 300 NBsUse= 300 1.00D-06 NBFU= 300 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -645.730936844 A.U. after 15 cycles Convg = 0.7568D-08 -V/T = 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055546 0.001469487 0.000196427 2 6 0.000081139 -0.000923739 0.000095156 3 8 0.000228074 0.000447634 0.000894765 4 7 0.001873554 -0.000801437 -0.001278598 5 7 -0.000763881 -0.002376474 0.000254286 6 6 0.000267930 0.001512152 -0.001762900 7 8 0.000064172 -0.000091043 0.000905200 8 6 -0.000352744 -0.000034043 0.000035938 9 1 -0.000097974 -0.000028726 0.000255116 10 1 0.000390996 -0.000181026 -0.000001111 11 1 -0.000091714 0.000063719 -0.000226131 12 6 0.000193919 -0.000285353 0.001639417 13 6 -0.000420967 -0.000260305 -0.001066714 14 6 -0.000970733 0.001370798 0.000038857 15 6 0.000386215 0.000753818 -0.000169526 16 1 0.000211825 -0.000186691 0.000038020 17 6 -0.000123175 -0.000228164 -0.000116746 18 1 -0.000575251 -0.000553588 0.000139642 19 6 -0.000410023 0.000424007 0.000160042 20 1 0.000040102 -0.000038066 0.000069652 21 1 -0.000001129 0.000034861 -0.000026644 22 1 0.000014119 -0.000087819 -0.000074149 ------------------------------------------------------------------- Cartesian Forces: Max 0.002376474 RMS 0.000695549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001955713 RMS 0.000510240 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 2 4 5 DE= -5.04D-04 DEPred=-4.96D-04 R= 1.02D+00 SS= 1.41D+00 RLast= 2.73D-01 DXNew= 4.2426D-01 8.1904D-01 Trust test= 1.02D+00 RLast= 2.73D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00420 0.00915 0.01050 0.01328 0.01439 Eigenvalues --- 0.01715 0.01957 0.02098 0.02205 0.02216 Eigenvalues --- 0.02219 0.02229 0.02233 0.02243 0.02262 Eigenvalues --- 0.02336 0.05030 0.07417 0.07539 0.15972 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16013 0.16035 0.21951 0.21993 0.23536 Eigenvalues --- 0.24078 0.24513 0.24954 0.24969 0.24996 Eigenvalues --- 0.25000 0.26458 0.28854 0.32936 0.33767 Eigenvalues --- 0.34397 0.34627 0.34776 0.35540 0.35544 Eigenvalues --- 0.35563 0.35682 0.36062 0.42294 0.42864 Eigenvalues --- 0.43482 0.45034 0.46815 0.47200 0.47281 Eigenvalues --- 0.47821 0.48790 0.69569 1.05509 1.07429 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.00300766D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.07240 -0.07240 Iteration 1 RMS(Cart)= 0.08340840 RMS(Int)= 0.00223386 Iteration 2 RMS(Cart)= 0.00342901 RMS(Int)= 0.00014095 Iteration 3 RMS(Cart)= 0.00000565 RMS(Int)= 0.00014091 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014091 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81076 0.00005 0.00007 0.00097 0.00097 2.81173 R2 2.42334 -0.00080 -0.00008 -0.00185 -0.00206 2.42128 R3 2.80841 -0.00024 -0.00017 -0.00264 -0.00281 2.80560 R4 2.25792 -0.00012 0.00003 0.00026 0.00030 2.25822 R5 2.92645 0.00059 -0.00038 -0.00233 -0.00262 2.92384 R6 2.63345 0.00091 -0.00027 -0.00075 -0.00105 2.63240 R7 2.60108 -0.00019 0.00011 0.00062 0.00085 2.60193 R8 2.67547 0.00165 -0.00043 -0.00082 -0.00125 2.67421 R9 2.26752 0.00002 0.00024 0.00266 0.00289 2.27042 R10 2.05955 -0.00006 0.00000 -0.00016 -0.00016 2.05939 R11 2.06658 0.00013 0.00001 0.00051 0.00052 2.06710 R12 2.06284 0.00005 0.00001 0.00029 0.00030 2.06314 R13 2.63298 -0.00021 0.00046 0.00474 0.00520 2.63818 R14 2.62780 0.00166 -0.00027 0.00084 0.00057 2.62837 R15 2.62352 0.00010 0.00002 0.00026 0.00028 2.62380 R16 2.04131 0.00026 -0.00026 -0.00213 -0.00239 2.03892 R17 2.62156 0.00002 0.00005 0.00071 0.00076 2.62232 R18 2.04601 -0.00079 0.00015 -0.00069 -0.00055 2.04546 R19 2.62463 0.00002 0.00011 0.00109 0.00120 2.62582 R20 2.04779 0.00003 -0.00001 -0.00005 -0.00006 2.04773 R21 2.62647 -0.00051 -0.00012 -0.00249 -0.00261 2.62386 R22 2.04809 0.00004 0.00001 0.00019 0.00019 2.04828 R23 2.04777 -0.00001 0.00001 0.00008 0.00009 2.04786 A1 1.92521 -0.00064 0.00007 -0.00226 -0.00225 1.92296 A2 2.19378 0.00028 -0.00054 -0.00500 -0.00555 2.18823 A3 2.16419 0.00036 0.00047 0.00724 0.00770 2.17189 A4 2.27050 -0.00056 -0.00017 -0.00335 -0.00371 2.26679 A5 1.80295 -0.00003 0.00006 0.00039 0.00054 1.80350 A6 2.20907 0.00060 0.00007 0.00386 0.00374 2.21281 A7 1.92946 0.00146 -0.00019 0.00347 0.00330 1.93276 A8 1.97122 -0.00147 0.00028 -0.00314 -0.00284 1.96838 A9 2.07437 -0.00045 -0.00058 -0.00677 -0.00770 2.06668 A10 2.22972 0.00196 0.00056 0.01411 0.01434 2.24406 A11 1.79558 0.00068 -0.00011 0.00153 0.00118 1.79676 A12 2.22607 -0.00035 -0.00049 -0.00599 -0.00727 2.21880 A13 2.26119 -0.00030 0.00060 0.00610 0.00588 2.26707 A14 1.92878 -0.00009 0.00036 0.00360 0.00396 1.93273 A15 1.92369 0.00018 -0.00046 -0.00386 -0.00432 1.91937 A16 1.92029 -0.00010 -0.00008 -0.00177 -0.00185 1.91844 A17 1.89651 0.00003 0.00008 0.00164 0.00173 1.89824 A18 1.91766 0.00006 0.00008 0.00112 0.00121 1.91886 A19 1.87604 -0.00008 0.00000 -0.00082 -0.00083 1.87521 A20 2.09269 0.00026 0.00119 0.01348 0.01465 2.10734 A21 2.08293 0.00069 -0.00127 -0.01069 -0.01197 2.07095 A22 2.10757 -0.00095 0.00009 -0.00277 -0.00270 2.10486 A23 2.08007 0.00005 -0.00021 -0.00203 -0.00224 2.07783 A24 2.09801 -0.00013 0.00028 0.00237 0.00265 2.10067 A25 2.10491 0.00008 -0.00008 -0.00029 -0.00037 2.10454 A26 2.08246 0.00056 0.00000 0.00271 0.00270 2.08516 A27 2.08682 -0.00011 -0.00015 -0.00195 -0.00210 2.08472 A28 2.11380 -0.00045 0.00016 -0.00073 -0.00056 2.11323 A29 2.10447 0.00073 0.00008 0.00388 0.00395 2.10842 A30 2.08126 -0.00043 -0.00004 -0.00241 -0.00245 2.07881 A31 2.09743 -0.00029 -0.00004 -0.00145 -0.00149 2.09595 A32 2.10367 -0.00004 0.00007 0.00056 0.00062 2.10429 A33 2.08315 0.00000 -0.00001 -0.00010 -0.00011 2.08304 A34 2.09634 0.00004 -0.00006 -0.00043 -0.00049 2.09585 A35 2.08796 -0.00034 -0.00002 -0.00231 -0.00234 2.08562 A36 2.09851 0.00012 0.00016 0.00250 0.00267 2.10118 A37 2.09670 0.00022 -0.00014 -0.00020 -0.00034 2.09636 D1 3.07972 0.00062 -0.00440 0.02925 0.02467 3.10439 D2 -0.02414 0.00034 -0.00287 0.00343 0.00050 -0.02364 D3 -0.06281 0.00045 -0.00423 0.01495 0.01066 -0.05216 D4 3.11650 0.00017 -0.00270 -0.01087 -0.01350 3.10300 D5 0.02552 0.00002 0.00051 0.00273 0.00332 0.02884 D6 -3.11515 0.00018 0.00034 0.01674 0.01717 -3.09797 D7 2.76386 0.00034 0.00319 0.07758 0.08075 2.84461 D8 -1.42278 0.00044 0.00322 0.07945 0.08264 -1.34014 D9 0.64311 0.00039 0.00290 0.07498 0.07786 0.72097 D10 -0.37880 0.00014 0.00338 0.06140 0.06480 -0.31400 D11 1.71775 0.00025 0.00342 0.06326 0.06669 1.78444 D12 -2.49956 0.00020 0.00309 0.05880 0.06191 -2.43764 D13 0.01323 -0.00053 0.00403 -0.00799 -0.00396 0.00927 D14 3.12877 0.00052 0.00032 0.05502 0.05511 -3.09931 D15 -3.09243 -0.00076 0.00550 -0.03238 -0.02690 -3.11932 D16 0.02311 0.00029 0.00179 0.03063 0.03217 0.05528 D17 -0.01664 -0.00042 0.00250 -0.00889 -0.00645 -0.02309 D18 -3.03410 -0.00082 0.00064 -0.04296 -0.04205 -3.07615 D19 0.00038 0.00058 -0.00407 0.01025 0.00619 0.00657 D20 -3.11441 -0.00050 -0.00028 -0.05430 -0.05491 3.11386 D21 3.00438 0.00077 -0.00213 0.04602 0.04414 3.04852 D22 -0.11041 -0.00031 0.00166 -0.01852 -0.01697 -0.12738 D23 -2.74990 -0.00065 -0.00506 -0.10718 -0.11217 -2.86207 D24 0.39321 -0.00061 -0.00612 -0.11549 -0.12155 0.27166 D25 0.53641 -0.00081 -0.00718 -0.14518 -0.15242 0.38400 D26 -2.60367 -0.00076 -0.00823 -0.15350 -0.16180 -2.76546 D27 -3.12468 -0.00014 0.00011 -0.00448 -0.00444 -3.12912 D28 -0.00421 -0.00003 -0.00012 -0.00171 -0.00188 -0.00609 D29 0.01537 -0.00019 0.00117 0.00395 0.00512 0.02049 D30 3.13585 -0.00007 0.00094 0.00672 0.00767 -3.13966 D31 3.13947 0.00004 -0.00013 -0.00031 -0.00052 3.13895 D32 -0.01746 0.00006 0.00004 0.00221 0.00218 -0.01527 D33 -0.00060 0.00008 -0.00120 -0.00871 -0.00990 -0.01050 D34 3.12567 0.00010 -0.00104 -0.00619 -0.00720 3.11847 D35 -0.01670 0.00012 -0.00026 0.00298 0.00270 -0.01400 D36 3.13246 0.00009 -0.00034 0.00081 0.00046 3.13292 D37 -3.13710 0.00000 -0.00003 0.00016 0.00010 -3.13699 D38 0.01207 -0.00002 -0.00012 -0.00201 -0.00214 0.00993 D39 -0.01309 0.00007 0.00033 0.00653 0.00684 -0.00625 D40 3.13649 0.00001 0.00019 0.00234 0.00253 3.13902 D41 -3.13911 0.00005 0.00016 0.00398 0.00411 -3.13500 D42 0.01048 -0.00001 0.00002 -0.00021 -0.00021 0.01027 D43 0.00330 0.00003 -0.00060 -0.00510 -0.00569 -0.00239 D44 -3.13303 -0.00009 -0.00003 -0.00431 -0.00433 -3.13736 D45 3.13725 0.00005 -0.00051 -0.00291 -0.00344 3.13382 D46 0.00092 -0.00006 0.00006 -0.00212 -0.00207 -0.00115 D47 0.01179 -0.00012 0.00057 0.00030 0.00087 0.01266 D48 -3.13505 -0.00001 0.00000 -0.00048 -0.00048 -3.13553 D49 -3.13785 -0.00007 0.00071 0.00452 0.00522 -3.13263 D50 -0.00151 0.00005 0.00013 0.00374 0.00387 0.00236 Item Value Threshold Converged? Maximum Force 0.001956 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.373322 0.001800 NO RMS Displacement 0.083775 0.001200 NO Predicted change in Energy=-3.823926D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.174519 1.035394 0.057113 2 6 0 2.458717 -0.425112 0.059098 3 8 0 3.504178 -1.002283 0.015384 4 7 0 0.909666 1.239531 0.070468 5 7 0 0.215724 0.032694 0.120008 6 6 0 1.049964 -1.062659 0.112615 7 8 0 0.785440 -2.233143 0.171633 8 6 0 3.198589 2.110332 0.060028 9 1 0 2.760206 3.061740 -0.240417 10 1 0 3.622920 2.219386 1.062318 11 1 0 4.015803 1.847341 -0.614474 12 6 0 -1.197737 0.065775 0.059721 13 6 0 -1.954152 -1.046785 0.432606 14 6 0 -1.819892 1.233210 -0.369865 15 6 0 -3.338305 -0.980932 0.345484 16 1 0 -1.467528 -1.949855 0.766963 17 6 0 -3.204966 1.283191 -0.438471 18 1 0 -1.216010 2.091811 -0.633961 19 6 0 -3.969562 0.177908 -0.089703 20 1 0 -3.925964 -1.846751 0.626965 21 1 0 -3.687842 2.194759 -0.771224 22 1 0 -5.050535 0.223223 -0.151404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487902 0.000000 3 O 2.433488 1.194999 0.000000 4 N 1.281289 2.273923 3.429323 0.000000 5 N 2.201418 2.290047 3.449065 1.393006 0.000000 6 C 2.381078 1.547229 2.456881 2.306846 1.376883 7 O 3.553307 2.466068 2.988471 3.476367 2.336933 8 C 1.484662 2.641191 3.127899 2.448994 3.635610 9 H 2.130171 3.512655 4.139470 2.615644 3.972331 10 H 2.123709 3.058626 3.389590 3.050512 4.156748 11 H 2.121465 2.835887 2.962910 3.238311 4.274693 12 C 3.508886 3.689259 4.821900 2.412254 1.415133 13 C 4.639223 4.472069 5.474433 3.682369 2.443636 14 C 4.022034 4.608746 5.787189 2.764855 2.413492 15 C 5.877070 5.830645 6.850474 4.801182 3.702621 16 H 4.762363 4.270985 5.116700 4.038359 2.679998 17 C 5.407944 5.936597 7.102252 4.146218 3.684666 18 H 3.617911 4.507644 5.681130 2.396060 2.618834 19 C 6.205366 6.458216 7.567078 4.995955 4.193052 20 H 6.771069 6.565644 7.502943 5.763518 4.576341 21 H 6.033037 6.733005 7.909802 4.770534 4.550456 22 H 7.273548 7.540127 8.643656 6.050298 5.276689 6 7 8 9 10 6 C 0.000000 7 O 1.201453 0.000000 8 C 3.832392 4.970062 0.000000 9 H 4.478864 5.666151 1.089781 0.000000 10 H 4.277132 5.354402 1.093862 1.775092 0.000000 11 H 4.218170 5.263416 1.091767 1.786395 1.761932 12 C 2.515615 3.038180 4.848495 4.973048 5.374195 13 C 3.021152 2.996818 6.054498 6.289524 6.493700 14 C 3.706733 4.369963 5.112661 4.933313 5.713833 15 C 4.395203 4.313181 7.236600 7.340185 7.695098 16 H 2.748282 2.347453 6.225554 6.633599 6.586536 17 C 4.889901 5.353520 6.475970 6.227820 7.053287 18 H 3.955084 4.833219 4.468853 4.111683 5.129218 19 C 5.174512 5.337744 7.425569 7.323181 7.946103 20 H 5.063517 4.749100 8.169405 8.339694 8.585374 21 H 5.817108 6.364397 6.936933 6.527690 7.537222 22 H 6.240134 6.340086 8.464864 8.311003 8.982572 11 12 13 14 15 11 H 0.000000 12 C 5.550632 0.000000 13 C 6.716599 1.396065 0.000000 14 C 5.873016 1.390872 2.420818 0.000000 15 C 7.937477 2.399851 1.388454 2.778439 0.000000 16 H 6.811312 2.153077 1.078950 3.398299 2.148549 17 C 7.244912 2.399847 2.784259 1.387673 2.399712 18 H 5.237558 2.141577 3.396057 1.082412 3.860725 19 C 8.174866 2.778113 2.415482 2.411065 1.389526 20 H 8.846419 3.379754 2.136764 3.862041 1.083613 21 H 7.713068 3.379891 3.868138 2.138902 3.384409 22 H 9.222292 3.861788 3.397289 3.391880 2.151422 16 17 18 19 20 16 H 0.000000 17 C 3.863204 0.000000 18 H 4.284963 2.155929 0.000000 19 C 3.394322 1.388487 3.397247 0.000000 20 H 2.464576 3.384010 4.944295 2.148198 0.000000 21 H 4.947083 1.083905 2.477780 2.147446 4.283157 22 H 4.289942 2.147571 4.292792 1.083680 2.480989 21 22 21 H 0.000000 22 H 2.475492 0.000000 Stoichiometry C10H8N2O2 Framework group C1[X(C10H8N2O2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.236505 0.888644 0.088076 2 6 0 2.461583 -0.571549 -0.088078 3 8 0 3.482187 -1.179078 -0.219601 4 7 0 0.981233 1.138084 0.149511 5 7 0 0.239975 -0.038583 0.069155 6 6 0 1.029179 -1.156455 -0.083576 7 8 0 0.718548 -2.314644 -0.158383 8 6 0 3.303022 1.915551 0.198637 9 1 0 2.899100 2.912039 0.021201 10 1 0 3.745712 1.888289 1.198545 11 1 0 4.099225 1.703503 -0.517639 12 6 0 -1.171721 0.055597 0.040072 13 6 0 -1.966964 -1.063589 0.293070 14 6 0 -1.752385 1.288821 -0.236535 15 6 0 -3.348441 -0.934827 0.240664 16 1 0 -1.512411 -2.018000 0.508973 17 6 0 -3.135158 1.399670 -0.272417 18 1 0 -1.118218 2.148949 -0.408663 19 6 0 -3.938626 0.290885 -0.042347 20 1 0 -3.966442 -1.804805 0.428890 21 1 0 -3.585601 2.362177 -0.485795 22 1 0 -5.017665 0.384624 -0.077705 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6385389 0.4444455 0.3536140 Standard basis: 6-311G(d,p) (5D, 7F) There are 300 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 300 basis functions, 512 primitive gaussians, 314 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 823.4741314882 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 823.4625495377 Hartrees. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T NBF= 300 NBsUse= 300 1.00D-06 NBFU= 300 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -645.731335526 A.U. after 16 cycles Convg = 0.4083D-08 -V/T = 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129071 -0.000120873 0.000422337 2 6 0.001096369 -0.000265592 -0.000317317 3 8 -0.000531307 0.000189309 0.000403819 4 7 0.002619411 0.000878330 -0.000049360 5 7 0.000132851 -0.004733843 -0.001273327 6 6 -0.000040406 -0.000121285 0.003646677 7 8 -0.000526742 0.001745195 -0.001740923 8 6 -0.000345457 0.000328047 -0.000472368 9 1 -0.000205648 -0.000154716 0.000104479 10 1 0.000365549 -0.000182785 -0.000182863 11 1 0.000105061 0.000374795 -0.000148118 12 6 -0.001238690 0.000091749 0.001650565 13 6 0.000549714 0.001370247 -0.001744787 14 6 -0.002270820 0.001823295 -0.000636483 15 6 0.000069565 0.000935594 -0.000292973 16 1 0.000742224 -0.000700923 0.000123155 17 6 0.000589678 0.000177532 -0.000099024 18 1 -0.000818416 -0.000786999 -0.000022384 19 6 -0.000430573 -0.000420114 0.000561849 20 1 0.000057595 -0.000146974 0.000081675 21 1 0.000155548 0.000046109 -0.000098944 22 1 0.000053564 -0.000326098 0.000084315 ------------------------------------------------------------------- Cartesian Forces: Max 0.004733843 RMS 0.001081934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004375928 RMS 0.000845132 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -3.99D-04 DEPred=-3.82D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 3.51D-01 DXNew= 7.1352D-01 1.0533D+00 Trust test= 1.04D+00 RLast= 3.51D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00198 0.00867 0.01046 0.01303 0.01632 Eigenvalues --- 0.01710 0.02032 0.02205 0.02214 0.02216 Eigenvalues --- 0.02229 0.02232 0.02241 0.02260 0.02266 Eigenvalues --- 0.02776 0.05012 0.07395 0.07579 0.15981 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.16028 0.16088 0.21912 0.21997 0.23220 Eigenvalues --- 0.23768 0.24699 0.24980 0.24995 0.24998 Eigenvalues --- 0.25317 0.26471 0.32938 0.33654 0.34206 Eigenvalues --- 0.34407 0.34630 0.34779 0.35541 0.35545 Eigenvalues --- 0.35564 0.35754 0.37267 0.42362 0.42825 Eigenvalues --- 0.44001 0.45240 0.46778 0.47197 0.47333 Eigenvalues --- 0.47813 0.58659 0.69484 1.06735 1.07795 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.39001376D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.02170 0.31594 -0.33764 Iteration 1 RMS(Cart)= 0.09323610 RMS(Int)= 0.00212027 Iteration 2 RMS(Cart)= 0.00358688 RMS(Int)= 0.00010595 Iteration 3 RMS(Cart)= 0.00000469 RMS(Int)= 0.00010592 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010592 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81173 0.00008 0.00035 0.00075 0.00106 2.81278 R2 2.42128 -0.00046 -0.00041 -0.00185 -0.00226 2.41902 R3 2.80560 0.00021 -0.00086 -0.00141 -0.00227 2.80333 R4 2.25822 -0.00057 0.00017 -0.00026 -0.00009 2.25813 R5 2.92384 0.00076 -0.00181 0.00054 -0.00130 2.92253 R6 2.63240 0.00196 -0.00130 0.00296 0.00171 2.63411 R7 2.60193 -0.00120 0.00054 -0.00139 -0.00081 2.60112 R8 2.67421 0.00260 -0.00205 0.00444 0.00239 2.67660 R9 2.27042 -0.00167 0.00116 0.00065 0.00181 2.27222 R10 2.05939 -0.00008 0.00001 -0.00029 -0.00028 2.05910 R11 2.06710 -0.00004 0.00006 0.00025 0.00031 2.06741 R12 2.06314 0.00008 0.00006 0.00040 0.00046 2.06360 R13 2.63818 -0.00182 0.00226 0.00026 0.00253 2.64071 R14 2.62837 0.00239 -0.00125 0.00482 0.00356 2.63193 R15 2.62380 -0.00018 0.00009 -0.00023 -0.00014 2.62365 R16 2.03892 0.00096 -0.00125 0.00065 -0.00060 2.03832 R17 2.62232 -0.00031 0.00025 0.00009 0.00034 2.62266 R18 2.04546 -0.00108 0.00067 -0.00292 -0.00225 2.04322 R19 2.62582 -0.00069 0.00052 -0.00047 0.00005 2.62588 R20 2.04773 0.00011 -0.00006 0.00022 0.00016 2.04789 R21 2.62386 0.00038 -0.00061 -0.00108 -0.00169 2.62217 R22 2.04828 0.00000 0.00003 0.00013 0.00017 2.04845 R23 2.04786 -0.00007 0.00005 -0.00011 -0.00006 2.04780 A1 1.92296 -0.00024 0.00028 -0.00217 -0.00202 1.92094 A2 2.18823 0.00102 -0.00265 -0.00031 -0.00289 2.18534 A3 2.17189 -0.00077 0.00237 0.00250 0.00493 2.17682 A4 2.26679 0.00025 -0.00087 -0.00167 -0.00249 2.26431 A5 1.80350 -0.00028 0.00028 -0.00091 -0.00083 1.80267 A6 2.21281 0.00003 0.00042 0.00292 0.00338 2.21619 A7 1.93276 0.00074 -0.00082 0.00534 0.00447 1.93723 A8 1.96838 -0.00119 0.00122 -0.00600 -0.00516 1.96322 A9 2.06668 0.00165 -0.00286 -0.00027 -0.00353 2.06315 A10 2.24406 -0.00045 0.00291 0.00880 0.01135 2.25541 A11 1.79676 0.00098 -0.00050 0.00414 0.00344 1.80020 A12 2.21880 0.00049 -0.00242 -0.00308 -0.00558 2.21322 A13 2.26707 -0.00144 0.00291 -0.00017 0.00265 2.26972 A14 1.93273 -0.00047 0.00174 0.00000 0.00175 1.93448 A15 1.91937 0.00023 -0.00222 -0.00148 -0.00370 1.91567 A16 1.91844 0.00050 -0.00040 0.00127 0.00086 1.91930 A17 1.89824 0.00014 0.00043 0.00203 0.00247 1.90071 A18 1.91886 -0.00010 0.00042 -0.00009 0.00033 1.91919 A19 1.87521 -0.00030 -0.00001 -0.00179 -0.00182 1.87339 A20 2.10734 -0.00357 0.00585 -0.00159 0.00424 2.11159 A21 2.07095 0.00438 -0.00617 0.00618 -0.00001 2.07095 A22 2.10486 -0.00081 0.00036 -0.00456 -0.00425 2.10061 A23 2.07783 0.00067 -0.00101 0.00048 -0.00055 2.07727 A24 2.10067 -0.00068 0.00136 -0.00102 0.00035 2.10101 A25 2.10454 0.00002 -0.00037 0.00066 0.00029 2.10483 A26 2.08516 0.00007 0.00004 0.00275 0.00277 2.08793 A27 2.08472 0.00025 -0.00077 -0.00040 -0.00116 2.08356 A28 2.11323 -0.00032 0.00074 -0.00233 -0.00158 2.11165 A29 2.10842 0.00047 0.00044 0.00399 0.00441 2.11283 A30 2.07881 -0.00038 -0.00023 -0.00307 -0.00330 2.07551 A31 2.09595 -0.00009 -0.00021 -0.00091 -0.00111 2.09484 A32 2.10429 -0.00004 0.00034 0.00066 0.00099 2.10528 A33 2.08304 -0.00015 -0.00005 -0.00111 -0.00115 2.08189 A34 2.09585 0.00019 -0.00029 0.00045 0.00017 2.09601 A35 2.08562 -0.00036 -0.00016 -0.00310 -0.00328 2.08234 A36 2.10118 -0.00016 0.00082 0.00080 0.00162 2.10280 A37 2.09636 0.00052 -0.00066 0.00233 0.00167 2.09804 D1 3.10439 0.00003 -0.02000 0.03508 0.01511 3.11950 D2 -0.02364 0.00021 -0.01337 0.00830 -0.00512 -0.02876 D3 -0.05216 0.00025 -0.01951 0.03581 0.01635 -0.03580 D4 3.10300 0.00042 -0.01287 0.00903 -0.00388 3.09912 D5 0.02884 -0.00038 0.00245 -0.01351 -0.01105 0.01778 D6 -3.09797 -0.00061 0.00198 -0.01421 -0.01220 -3.11018 D7 2.84461 0.00008 0.01661 0.07065 0.08726 2.93186 D8 -1.34014 0.00010 0.01683 0.07223 0.08905 -1.25109 D9 0.72097 0.00018 0.01520 0.06991 0.08511 0.80608 D10 -0.31400 0.00033 0.01716 0.07144 0.08860 -0.22540 D11 1.78444 0.00035 0.01738 0.07302 0.09039 1.87483 D12 -2.43764 0.00043 0.01575 0.07070 0.08646 -2.35119 D13 0.00927 0.00005 0.01872 0.00015 0.01891 0.02819 D14 -3.09931 -0.00077 0.00270 -0.02664 -0.02361 -3.12292 D15 -3.11932 0.00022 0.02506 -0.02547 -0.00051 -3.11983 D16 0.05528 -0.00061 0.00904 -0.05226 -0.04303 0.01225 D17 -0.02309 0.00044 0.01154 0.01423 0.02569 0.00260 D18 -3.07615 0.00022 0.00209 -0.01368 -0.01106 -3.08721 D19 0.00657 -0.00029 -0.01887 -0.00802 -0.02683 -0.02026 D20 3.11386 0.00062 -0.00251 0.01975 0.01742 3.13129 D21 3.04852 0.00008 -0.00900 0.02270 0.01390 3.06241 D22 -0.12738 0.00100 0.00736 0.05047 0.05815 -0.06923 D23 -2.86207 -0.00047 -0.02604 -0.10611 -0.13216 -2.99423 D24 0.27166 -0.00020 -0.03116 -0.10248 -0.13365 0.13800 D25 0.38400 -0.00071 -0.03679 -0.13808 -0.17485 0.20914 D26 -2.76546 -0.00045 -0.04191 -0.13445 -0.17634 -2.94180 D27 -3.12912 -0.00010 0.00043 -0.00755 -0.00722 -3.13634 D28 -0.00609 0.00004 -0.00058 -0.00031 -0.00098 -0.00707 D29 0.02049 -0.00038 0.00557 -0.01131 -0.00573 0.01476 D30 -3.13966 -0.00025 0.00455 -0.00406 0.00052 -3.13915 D31 3.13895 0.00007 -0.00063 0.00168 0.00094 3.13989 D32 -0.01527 0.00007 0.00022 0.00363 0.00377 -0.01151 D33 -0.01050 0.00032 -0.00583 0.00532 -0.00050 -0.01100 D34 3.11847 0.00031 -0.00498 0.00728 0.00232 3.12079 D35 -0.01400 0.00015 -0.00115 0.00795 0.00679 -0.00721 D36 3.13292 0.00014 -0.00160 0.00601 0.00443 3.13735 D37 -3.13699 0.00002 -0.00015 0.00071 0.00053 -3.13646 D38 0.00993 0.00001 -0.00059 -0.00123 -0.00183 0.00810 D39 -0.00625 -0.00001 0.00167 0.00409 0.00574 -0.00050 D40 3.13902 -0.00003 0.00094 0.00068 0.00163 3.14065 D41 -3.13500 -0.00001 0.00083 0.00209 0.00287 -3.13213 D42 0.01027 -0.00003 0.00010 -0.00132 -0.00124 0.00903 D43 -0.00239 0.00013 -0.00292 0.00122 -0.00168 -0.00408 D44 -3.13736 -0.00005 -0.00023 -0.00492 -0.00513 3.14069 D45 3.13382 0.00014 -0.00247 0.00317 0.00070 3.13452 D46 -0.00115 -0.00004 0.00022 -0.00297 -0.00275 -0.00390 D47 0.01266 -0.00021 0.00267 -0.00735 -0.00467 0.00799 D48 -3.13553 -0.00003 -0.00003 -0.00123 -0.00124 -3.13677 D49 -3.13263 -0.00020 0.00340 -0.00392 -0.00053 -3.13316 D50 0.00236 -0.00001 0.00071 0.00220 0.00291 0.00526 Item Value Threshold Converged? Maximum Force 0.004376 0.000450 NO RMS Force 0.000845 0.000300 NO Maximum Displacement 0.357577 0.001800 NO RMS Displacement 0.093480 0.001200 NO Predicted change in Energy=-3.380478D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.174491 1.034941 0.035839 2 6 0 2.464216 -0.420548 0.150407 3 8 0 3.514091 -0.990547 0.178121 4 7 0 0.909604 1.230677 0.016231 5 7 0 0.216129 0.026972 0.130998 6 6 0 1.057502 -1.057060 0.238677 7 8 0 0.801904 -2.225619 0.360854 8 6 0 3.196688 2.108125 -0.027734 9 1 0 2.745705 3.056184 -0.319444 10 1 0 3.669511 2.227047 0.951650 11 1 0 3.980963 1.834597 -0.736661 12 6 0 -1.198050 0.059494 0.058755 13 6 0 -1.959093 -1.078347 0.339579 14 6 0 -1.821775 1.255469 -0.288209 15 6 0 -3.342492 -1.002300 0.250050 16 1 0 -1.476511 -2.004171 0.610520 17 6 0 -3.206331 1.309566 -0.367003 18 1 0 -1.218435 2.131214 -0.483388 19 6 0 -3.973798 0.183838 -0.104054 20 1 0 -3.930893 -1.886765 0.464308 21 1 0 -3.685968 2.243513 -0.636685 22 1 0 -5.054226 0.232496 -0.171928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488461 0.000000 3 O 2.432565 1.194950 0.000000 4 N 1.280092 2.271864 3.426864 0.000000 5 N 2.204595 2.292280 3.451684 1.393910 0.000000 6 C 2.380184 1.546539 2.458235 2.303280 1.376456 7 O 3.552587 2.462894 2.985758 3.475103 2.338831 8 C 1.483460 2.638644 3.121681 2.450021 3.638699 9 H 2.130243 3.519612 4.148978 2.610828 3.972126 10 H 2.120121 3.017364 3.312916 3.079748 4.176081 11 H 2.121214 2.858863 3.006033 3.219443 4.265480 12 C 3.510848 3.694730 4.829193 2.411573 1.416396 13 C 4.652393 4.475952 5.476269 3.696697 2.448842 14 C 4.015443 4.622892 5.808056 2.748405 2.416193 15 C 5.885010 5.836628 6.856971 4.808449 3.706394 16 H 4.785005 4.271872 5.110823 4.063368 2.687101 17 C 5.402865 5.951143 7.124026 4.134491 3.688669 18 H 3.603243 4.524943 5.707871 2.364135 2.619786 19 C 6.208494 6.471325 7.584674 4.995794 4.199445 20 H 6.782010 6.568542 7.504192 5.774914 4.579440 21 H 6.021455 6.748444 7.934980 4.750939 4.552884 22 H 7.276086 7.553630 8.662241 6.049714 5.283052 6 7 8 9 10 6 C 0.000000 7 O 1.202408 0.000000 8 C 3.829555 4.966621 0.000000 9 H 4.481106 5.669092 1.089631 0.000000 10 H 4.256323 5.329018 1.094028 1.776673 0.000000 11 H 4.226061 5.272221 1.092009 1.786675 1.761084 12 C 2.523209 3.051692 4.849546 4.967534 5.402656 13 C 3.018357 2.989948 6.072117 6.297919 6.556023 14 C 3.730367 4.407147 5.097043 4.909728 5.712743 15 C 4.400350 4.322593 7.246571 7.339058 7.751717 16 H 2.730661 2.302726 6.257566 6.655759 6.670916 17 C 4.914065 5.393816 6.461537 6.203199 7.061007 18 H 3.983260 4.876116 4.438633 4.073924 5.095148 19 C 5.193387 5.369260 7.424593 7.310847 7.981816 20 H 5.061957 4.746040 8.185577 8.344098 8.656044 21 H 5.844703 6.411647 6.910869 6.490570 7.525035 22 H 6.259774 6.373417 8.462645 8.296620 9.019104 11 12 13 14 15 11 H 0.000000 12 C 5.532256 0.000000 13 C 6.702821 1.397402 0.000000 14 C 5.848784 1.392757 2.420676 0.000000 15 C 7.915465 2.400549 1.388378 2.774856 0.000000 16 H 6.806986 2.154228 1.078630 3.398849 2.148388 17 C 7.215920 2.403568 2.785137 1.387851 2.396668 18 H 5.214007 2.141579 3.395164 1.081224 3.855965 19 C 8.148830 2.783297 2.418462 2.411122 1.389553 20 H 8.825437 3.379472 2.134735 3.858535 1.083697 21 H 7.678479 3.382796 3.869102 2.138430 3.382245 22 H 9.193492 3.866941 3.399970 3.392452 2.152398 16 17 18 19 20 16 H 0.000000 17 C 3.863765 0.000000 18 H 4.285400 2.154155 0.000000 19 C 3.396239 1.387592 3.395320 0.000000 20 H 2.461535 3.381212 4.939607 2.147620 0.000000 21 H 4.947731 1.083992 2.474840 2.146813 4.281515 22 H 4.291264 2.147754 4.291320 1.083651 2.481520 21 22 21 H 0.000000 22 H 2.476352 0.000000 Stoichiometry C10H8N2O2 Framework group C1[X(C10H8N2O2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.232445 0.897222 0.046468 2 6 0 2.467535 -0.568556 -0.061891 3 8 0 3.494616 -1.173080 -0.148842 4 7 0 0.976098 1.138196 0.092960 5 7 0 0.238903 -0.044061 0.050593 6 6 0 1.039460 -1.161115 -0.026421 7 8 0 0.741236 -2.325167 -0.069197 8 6 0 3.294122 1.931328 0.110670 9 1 0 2.873810 2.927341 -0.025680 10 1 0 3.794536 1.887816 1.082570 11 1 0 4.049886 1.737813 -0.653434 12 6 0 -1.174236 0.048610 0.025535 13 6 0 -1.972372 -1.090644 0.158995 14 6 0 -1.758708 1.303912 -0.124067 15 6 0 -3.353472 -0.953488 0.122312 16 1 0 -1.520120 -2.062731 0.277135 17 6 0 -3.141567 1.417829 -0.153315 18 1 0 -1.126336 2.177033 -0.206580 19 6 0 -3.946073 0.293411 -0.035566 20 1 0 -3.970806 -1.838568 0.221974 21 1 0 -3.590529 2.397657 -0.269108 22 1 0 -5.025077 0.389617 -0.063763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6383596 0.4447941 0.3515932 Standard basis: 6-311G(d,p) (5D, 7F) There are 300 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 300 basis functions, 512 primitive gaussians, 314 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 823.1657567777 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 823.1542060085 Hartrees. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T NBF= 300 NBsUse= 300 1.00D-06 NBFU= 300 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -645.731661115 A.U. after 15 cycles Convg = 0.6898D-08 -V/T = 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081186 -0.001826773 -0.000732383 2 6 0.001479581 0.001093204 0.003102329 3 8 -0.001074582 -0.000306436 -0.000448843 4 7 0.001750853 0.002401457 -0.000153071 5 7 0.000988677 -0.004120554 0.000348675 6 6 -0.000824360 -0.002457019 -0.001787465 7 8 -0.000629029 0.002640761 -0.000085989 8 6 -0.000240477 0.000661989 0.000281618 9 1 -0.000293194 -0.000233088 -0.000041970 10 1 0.000430766 0.000013326 -0.000364876 11 1 0.000066263 0.000355942 -0.000159615 12 6 -0.001937936 0.000299177 0.001601693 13 6 0.001154101 0.002259705 -0.001492073 14 6 -0.001648799 0.000989770 -0.000318381 15 6 -0.000435883 0.000410534 -0.000187780 16 1 0.000788474 -0.000787135 0.000235821 17 6 0.001046104 0.000497790 -0.000005222 18 1 -0.000746411 -0.000333901 -0.000307561 19 6 -0.000140794 -0.001068733 0.000434698 20 1 0.000021119 -0.000182312 -0.000008494 21 1 0.000249621 0.000054701 -0.000113379 22 1 0.000077093 -0.000362405 0.000202268 ------------------------------------------------------------------- Cartesian Forces: Max 0.004120554 RMS 0.001155131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004850968 RMS 0.000982662 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -3.26D-04 DEPred=-3.38D-04 R= 9.63D-01 SS= 1.41D+00 RLast= 3.91D-01 DXNew= 1.2000D+00 1.1735D+00 Trust test= 9.63D-01 RLast= 3.91D-01 DXMaxT set to 1.17D+00 ITU= 1 1 1 0 -1 1 0 Eigenvalues --- 0.00178 0.00838 0.01058 0.01288 0.01624 Eigenvalues --- 0.01673 0.02030 0.02201 0.02212 0.02216 Eigenvalues --- 0.02230 0.02233 0.02235 0.02258 0.02265 Eigenvalues --- 0.03265 0.05511 0.07395 0.07602 0.15984 Eigenvalues --- 0.15994 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16025 0.16088 0.21970 0.22110 0.23317 Eigenvalues --- 0.23727 0.24904 0.24988 0.24997 0.25022 Eigenvalues --- 0.26343 0.26621 0.32940 0.33582 0.34345 Eigenvalues --- 0.34490 0.34630 0.34779 0.35541 0.35546 Eigenvalues --- 0.35564 0.35824 0.36995 0.42240 0.43107 Eigenvalues --- 0.43788 0.44994 0.46802 0.47227 0.47409 Eigenvalues --- 0.47884 0.52513 0.69463 1.06409 1.07579 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.65926762D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.50388 -0.56798 -0.43409 0.49819 Iteration 1 RMS(Cart)= 0.06117165 RMS(Int)= 0.00101692 Iteration 2 RMS(Cart)= 0.00168782 RMS(Int)= 0.00011859 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00011858 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011858 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81278 0.00009 -0.00002 0.00091 0.00091 2.81369 R2 2.41902 0.00006 -0.00046 -0.00055 -0.00111 2.41791 R3 2.80333 0.00057 0.00021 0.00034 0.00055 2.80388 R4 2.25813 -0.00081 -0.00030 -0.00042 -0.00072 2.25740 R5 2.92253 0.00058 0.00210 -0.00154 0.00067 2.92321 R6 2.63411 0.00203 0.00281 0.00174 0.00446 2.63857 R7 2.60112 -0.00145 -0.00123 -0.00091 -0.00212 2.59901 R8 2.67660 0.00161 0.00427 -0.00104 0.00323 2.67983 R9 2.27222 -0.00244 -0.00089 -0.00006 -0.00095 2.27127 R10 2.05910 -0.00007 -0.00015 -0.00014 -0.00030 2.05881 R11 2.06741 -0.00014 0.00005 -0.00038 -0.00033 2.06709 R12 2.06360 0.00006 0.00013 0.00028 0.00041 2.06401 R13 2.64071 -0.00224 -0.00223 -0.00014 -0.00237 2.63833 R14 2.63193 0.00132 0.00362 -0.00111 0.00251 2.63444 R15 2.62365 -0.00029 -0.00021 -0.00033 -0.00054 2.62311 R16 2.03832 0.00109 0.00162 0.00028 0.00191 2.04022 R17 2.62266 -0.00058 -0.00022 -0.00097 -0.00119 2.62147 R18 2.04322 -0.00063 -0.00211 0.00040 -0.00171 2.04151 R19 2.62588 -0.00098 -0.00078 -0.00116 -0.00194 2.62394 R20 2.04789 0.00014 0.00017 0.00031 0.00047 2.04837 R21 2.62217 0.00107 0.00013 0.00173 0.00186 2.62403 R22 2.04845 -0.00004 0.00003 -0.00008 -0.00005 2.04840 R23 2.04780 -0.00011 -0.00011 -0.00022 -0.00033 2.04748 A1 1.92094 0.00028 -0.00136 0.00289 0.00167 1.92261 A2 2.18534 0.00136 0.00263 0.00108 0.00362 2.18896 A3 2.17682 -0.00164 -0.00126 -0.00388 -0.00522 2.17159 A4 2.26431 0.00091 0.00015 0.00296 0.00281 2.26712 A5 1.80267 -0.00016 -0.00085 -0.00024 -0.00087 1.80180 A6 2.21619 -0.00075 0.00097 -0.00260 -0.00194 2.21425 A7 1.93723 -0.00053 0.00335 -0.00498 -0.00154 1.93569 A8 1.96322 0.00001 -0.00431 0.00391 -0.00001 1.96320 A9 2.06315 0.00248 0.00269 0.00071 0.00356 2.06670 A10 2.25541 -0.00248 0.00097 -0.00382 -0.00272 2.25269 A11 1.80020 0.00044 0.00244 -0.00150 0.00120 1.80140 A12 2.21322 0.00112 0.00099 -0.00033 0.00039 2.21361 A13 2.26972 -0.00155 -0.00315 0.00183 -0.00159 2.26813 A14 1.93448 -0.00074 -0.00182 -0.00264 -0.00446 1.93002 A15 1.91567 0.00069 0.00155 0.00259 0.00415 1.91981 A16 1.91930 0.00041 0.00108 0.00061 0.00170 1.92100 A17 1.90071 0.00012 0.00056 0.00254 0.00309 1.90380 A18 1.91919 -0.00008 -0.00049 -0.00166 -0.00215 1.91704 A19 1.87339 -0.00038 -0.00087 -0.00135 -0.00220 1.87119 A20 2.11159 -0.00476 -0.00697 -0.00508 -0.01201 2.09958 A21 2.07095 0.00485 0.00949 0.00405 0.01357 2.08452 A22 2.10061 -0.00009 -0.00258 0.00100 -0.00153 2.09908 A23 2.07727 0.00089 0.00129 0.00134 0.00263 2.07990 A24 2.10101 -0.00079 -0.00192 -0.00058 -0.00252 2.09849 A25 2.10483 -0.00010 0.00070 -0.00073 -0.00005 2.10478 A26 2.08793 -0.00049 0.00125 -0.00232 -0.00106 2.08687 A27 2.08356 0.00075 0.00062 0.00323 0.00384 2.08740 A28 2.11165 -0.00026 -0.00187 -0.00086 -0.00275 2.10891 A29 2.11283 -0.00023 0.00145 -0.00178 -0.00032 2.11251 A30 2.07551 0.00000 -0.00124 0.00031 -0.00093 2.07458 A31 2.09484 0.00023 -0.00020 0.00147 0.00126 2.09610 A32 2.10528 0.00005 -0.00003 0.00178 0.00176 2.10704 A33 2.08189 -0.00028 -0.00051 -0.00256 -0.00307 2.07882 A34 2.09601 0.00023 0.00053 0.00078 0.00131 2.09733 A35 2.08234 -0.00013 -0.00134 -0.00007 -0.00140 2.08095 A36 2.10280 -0.00035 -0.00048 -0.00108 -0.00156 2.10124 A37 2.09804 0.00048 0.00183 0.00114 0.00296 2.10100 D1 3.11950 -0.00006 0.03634 -0.01882 0.01740 3.13690 D2 -0.02876 0.00092 0.01713 0.00024 0.01741 -0.01135 D3 -0.03580 -0.00012 0.03669 -0.01247 0.02411 -0.01169 D4 3.09912 0.00086 0.01747 0.00660 0.02412 3.12324 D5 0.01778 -0.00051 -0.00929 0.00297 -0.00635 0.01144 D6 -3.11018 -0.00047 -0.00962 -0.00340 -0.01307 -3.12324 D7 2.93186 0.00007 0.01687 0.04521 0.06207 2.99394 D8 -1.25109 0.00019 0.01738 0.04837 0.06576 -1.18533 D9 0.80608 0.00039 0.01796 0.04864 0.06660 0.87267 D10 -0.22540 0.00001 0.01725 0.05253 0.06978 -0.15562 D11 1.87483 0.00014 0.01776 0.05570 0.07347 1.94830 D12 -2.35119 0.00033 0.01834 0.05597 0.07430 -2.27688 D13 0.02819 -0.00096 -0.01796 -0.00337 -0.02136 0.00682 D14 -3.12292 -0.00024 -0.01765 -0.00319 -0.02116 3.13910 D15 -3.11983 -0.00001 -0.03636 0.01501 -0.02133 -3.14116 D16 0.01225 0.00071 -0.03606 0.01519 -0.02113 -0.00888 D17 0.00260 -0.00019 -0.00387 -0.00557 -0.00938 -0.00679 D18 -3.08721 -0.00018 -0.00732 -0.01998 -0.02778 -3.11498 D19 -0.02026 0.00075 0.01412 0.00529 0.01944 -0.00082 D20 3.13129 -0.00002 0.01424 0.00512 0.01921 -3.13269 D21 3.06241 0.00094 0.01886 0.02189 0.04052 3.10294 D22 -0.06923 0.00017 0.01898 0.02172 0.04030 -0.02893 D23 -2.99423 -0.00029 -0.02457 -0.05959 -0.08408 -3.07832 D24 0.13800 0.00001 -0.01747 -0.06209 -0.07945 0.05855 D25 0.20914 -0.00041 -0.02893 -0.07708 -0.10612 0.10302 D26 -2.94180 -0.00010 -0.02183 -0.07958 -0.10149 -3.04329 D27 -3.13634 0.00005 -0.00414 0.00059 -0.00340 -3.13974 D28 -0.00707 0.00015 0.00043 0.00357 0.00412 -0.00295 D29 0.01476 -0.00028 -0.01126 0.00311 -0.00814 0.00662 D30 -3.13915 -0.00019 -0.00669 0.00610 -0.00063 -3.13977 D31 3.13989 0.00001 0.00142 -0.00063 0.00094 3.14083 D32 -0.01151 0.00006 0.00150 0.00571 0.00735 -0.00415 D33 -0.01100 0.00028 0.00867 -0.00315 0.00551 -0.00549 D34 3.12079 0.00034 0.00876 0.00320 0.01192 3.13271 D35 -0.00721 0.00007 0.00503 -0.00070 0.00438 -0.00284 D36 3.13735 0.00007 0.00457 -0.00128 0.00329 3.14064 D37 -3.13646 -0.00002 0.00048 -0.00369 -0.00315 -3.13961 D38 0.00810 -0.00001 0.00002 -0.00428 -0.00423 0.00386 D39 -0.00050 -0.00006 0.00021 0.00079 0.00102 0.00052 D40 3.14065 -0.00001 -0.00065 0.00250 0.00184 -3.14069 D41 -3.13213 -0.00012 0.00010 -0.00568 -0.00552 -3.13764 D42 0.00903 -0.00008 -0.00076 -0.00397 -0.00469 0.00434 D43 -0.00408 0.00014 0.00364 -0.00161 0.00202 -0.00206 D44 3.14069 0.00002 -0.00211 0.00215 0.00002 3.14071 D45 3.13452 0.00014 0.00411 -0.00102 0.00311 3.13763 D46 -0.00390 0.00002 -0.00165 0.00274 0.00111 -0.00279 D47 0.00799 -0.00015 -0.00632 0.00158 -0.00476 0.00323 D48 -3.13677 -0.00004 -0.00057 -0.00218 -0.00276 -3.13953 D49 -3.13316 -0.00020 -0.00546 -0.00015 -0.00559 -3.13875 D50 0.00526 -0.00008 0.00029 -0.00390 -0.00360 0.00167 Item Value Threshold Converged? Maximum Force 0.004851 0.000450 NO RMS Force 0.000983 0.000300 NO Maximum Displacement 0.285722 0.001800 NO RMS Displacement 0.061220 0.001200 NO Predicted change in Energy=-1.809545D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.183334 1.029866 0.028647 2 6 0 2.460275 -0.419263 0.229342 3 8 0 3.503055 -0.993375 0.329319 4 7 0 0.921574 1.233362 -0.032049 5 7 0 0.216116 0.038515 0.123656 6 6 0 1.046798 -1.044550 0.292437 7 8 0 0.779064 -2.206485 0.443430 8 6 0 3.210793 2.095019 -0.077602 9 1 0 2.753951 3.040126 -0.369191 10 1 0 3.716723 2.223953 0.883611 11 1 0 3.971642 1.810272 -0.807663 12 6 0 -1.199557 0.076177 0.049646 13 6 0 -1.947640 -1.080973 0.274589 14 6 0 -1.838436 1.279933 -0.244097 15 6 0 -3.331959 -1.017975 0.194042 16 1 0 -1.452365 -2.012551 0.503690 17 6 0 -3.223109 1.319764 -0.318087 18 1 0 -1.249352 2.170535 -0.408112 19 6 0 -3.978323 0.174679 -0.102273 20 1 0 -3.907840 -1.919528 0.368704 21 1 0 -3.712067 2.259510 -0.547822 22 1 0 -5.059443 0.211764 -0.163332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488943 0.000000 3 O 2.434250 1.194567 0.000000 4 N 1.279505 2.273125 3.428263 0.000000 5 N 2.204938 2.292811 3.451240 1.396271 0.000000 6 C 2.380022 1.546895 2.457067 2.304312 1.375336 7 O 3.552181 2.463020 2.984088 3.475476 2.336491 8 C 1.483749 2.641799 3.128766 2.446436 3.638379 9 H 2.127210 3.523047 4.161514 2.595316 3.961461 10 H 2.123225 2.998886 3.271711 3.103636 4.196178 11 H 2.122850 2.886249 3.061493 3.199581 4.255638 12 C 3.514814 3.697584 4.830809 2.417633 1.418107 13 C 4.645544 4.457536 5.451673 3.698995 2.440876 14 C 4.038757 4.646539 5.833374 2.768535 2.428486 15 C 5.885531 5.823202 6.836397 4.817902 3.702697 16 H 4.764481 4.233508 5.062145 4.056914 2.671166 17 C 5.425302 5.968648 7.142201 4.155440 3.696621 18 H 3.643517 4.568888 5.756692 2.394292 2.641190 19 C 6.222098 6.474433 7.584302 5.013455 4.202726 20 H 6.776206 6.543937 7.468646 5.781398 4.571761 21 H 6.049801 6.773302 7.962953 4.773848 4.562272 22 H 7.291363 7.556359 8.660914 6.069058 5.286199 6 7 8 9 10 6 C 0.000000 7 O 1.201904 0.000000 8 C 3.831018 4.968673 0.000000 9 H 4.476238 5.664579 1.089475 0.000000 10 H 4.261584 5.334076 1.093855 1.778364 0.000000 11 H 4.232605 5.281299 1.092228 1.785377 1.759694 12 C 2.522119 3.046400 4.852124 4.958896 5.429387 13 C 2.994712 2.954691 6.067981 6.285131 6.586231 14 C 3.743749 4.413514 5.117303 4.919751 5.746537 15 C 4.379943 4.286638 7.250664 7.336465 7.789064 16 H 2.688395 2.240652 6.241400 6.632086 6.694159 17 C 4.918824 5.388111 6.484902 6.219929 7.100909 18 H 4.012461 4.898765 4.473012 4.096845 5.131598 19 C 5.185957 5.347941 7.441217 7.321581 8.024040 20 H 5.031882 4.696276 8.184786 8.337993 8.692958 21 H 5.854027 6.410768 6.940760 6.515417 7.565526 22 H 6.250778 6.348563 8.482382 8.312108 9.064551 11 12 13 14 15 11 H 0.000000 12 C 5.521174 0.000000 13 C 6.675962 1.396146 0.000000 14 C 5.861388 1.394087 2.419677 0.000000 15 C 7.895884 2.401074 1.388091 2.775420 0.000000 16 H 6.764132 2.152406 1.079639 3.398335 2.148938 17 C 7.228052 2.403435 2.782378 1.387221 2.395652 18 H 5.248639 2.144378 3.394995 1.080321 3.855702 19 C 8.147066 2.784659 2.417098 2.412637 1.388529 20 H 8.796675 3.379265 2.134108 3.859340 1.083948 21 H 7.701215 3.381807 3.866315 2.135957 3.381826 22 H 9.194068 3.868134 3.397980 3.394466 2.150389 16 17 18 19 20 16 H 0.000000 17 C 3.862017 0.000000 18 H 4.286117 2.151193 0.000000 19 C 3.395825 1.388576 3.394740 0.000000 20 H 2.460941 3.381353 4.939597 2.147670 0.000000 21 H 4.945951 1.083965 2.468279 2.148471 4.282838 22 H 4.289930 2.150287 4.291095 1.083478 2.480253 21 22 21 H 0.000000 22 H 2.481234 0.000000 Stoichiometry C10H8N2O2 Framework group C1[X(C10H8N2O2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.241488 0.894947 0.019638 2 6 0 2.467911 -0.575921 -0.027568 3 8 0 3.490144 -1.193086 -0.061265 4 7 0 0.987338 1.147561 0.040310 5 7 0 0.241099 -0.032491 0.026955 6 6 0 1.033830 -1.155658 -0.013318 7 8 0 0.725896 -2.317078 -0.042491 8 6 0 3.305830 1.928313 0.048618 9 1 0 2.877180 2.923031 -0.068641 10 1 0 3.846694 1.881711 0.998257 11 1 0 4.031406 1.741332 -0.746076 12 6 0 -1.173663 0.063909 0.013446 13 6 0 -1.958801 -1.088853 0.076077 14 6 0 -1.774096 1.320081 -0.057190 15 6 0 -3.341469 -0.967448 0.059043 16 1 0 -1.493224 -2.061313 0.132461 17 6 0 -3.157813 1.417583 -0.071497 18 1 0 -1.156220 2.205374 -0.096911 19 6 0 -3.949893 0.278446 -0.015646 20 1 0 -3.946248 -1.865717 0.106991 21 1 0 -3.616782 2.397991 -0.127422 22 1 0 -5.030136 0.361012 -0.029090 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6414015 0.4447731 0.3509228 Standard basis: 6-311G(d,p) (5D, 7F) There are 300 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 300 basis functions, 512 primitive gaussians, 314 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 823.1273177449 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 823.1158006379 Hartrees. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T NBF= 300 NBsUse= 300 1.00D-06 NBFU= 300 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -645.731972079 A.U. after 15 cycles Convg = 0.8875D-08 -V/T = 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000848525 -0.001166227 -0.000363504 2 6 0.000546372 0.000980727 0.001945039 3 8 -0.000551501 -0.000140175 -0.000465958 4 7 -0.000317490 0.001114334 0.000096747 5 7 -0.000118610 -0.001399010 -0.000264391 6 6 -0.000523808 -0.001298333 -0.001310585 7 8 0.000297740 0.001084132 0.000307180 8 6 -0.000037340 0.000459124 0.000294099 9 1 -0.000189012 -0.000081213 -0.000038189 10 1 0.000139233 -0.000093898 -0.000256878 11 1 0.000043916 0.000231342 -0.000223676 12 6 -0.000829475 -0.000201267 0.000792808 13 6 0.000398689 0.000741751 -0.000379985 14 6 0.000038308 -0.000157878 -0.000033091 15 6 -0.000475426 0.000004599 0.000006225 16 1 0.000041078 -0.000041223 -0.000046964 17 6 0.000256943 0.000226915 -0.000027380 18 1 0.000285753 0.000093717 -0.000133510 19 6 0.000103125 -0.000356778 0.000115109 20 1 0.000021501 0.000006840 -0.000061088 21 1 0.000022392 0.000008815 -0.000005367 22 1 -0.000000914 -0.000016295 0.000053359 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945039 RMS 0.000545274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001117861 RMS 0.000323031 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -3.11D-04 DEPred=-1.81D-04 R= 1.72D+00 SS= 1.41D+00 RLast= 2.70D-01 DXNew= 1.9735D+00 8.1131D-01 Trust test= 1.72D+00 RLast= 2.70D-01 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00128 0.00850 0.01041 0.01258 0.01629 Eigenvalues --- 0.01650 0.02024 0.02175 0.02210 0.02216 Eigenvalues --- 0.02221 0.02231 0.02235 0.02257 0.02264 Eigenvalues --- 0.03265 0.04818 0.07381 0.07559 0.15664 Eigenvalues --- 0.15994 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16039 0.16111 0.21922 0.22001 0.22668 Eigenvalues --- 0.23556 0.24855 0.24942 0.25004 0.25016 Eigenvalues --- 0.26068 0.26575 0.32910 0.33741 0.34387 Eigenvalues --- 0.34619 0.34771 0.35098 0.35541 0.35548 Eigenvalues --- 0.35564 0.35763 0.39223 0.42224 0.42870 Eigenvalues --- 0.44355 0.45107 0.46806 0.47115 0.47307 Eigenvalues --- 0.47847 0.53107 0.69580 1.05069 1.07357 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.05320523D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28389 -0.09306 0.04272 -0.28450 0.05096 Iteration 1 RMS(Cart)= 0.06692378 RMS(Int)= 0.00114839 Iteration 2 RMS(Cart)= 0.00190112 RMS(Int)= 0.00010082 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00010082 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010082 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81369 -0.00027 0.00064 -0.00080 -0.00025 2.81345 R2 2.41791 0.00040 -0.00117 0.00056 -0.00065 2.41726 R3 2.80388 0.00036 -0.00081 0.00143 0.00062 2.80450 R4 2.25740 -0.00045 -0.00018 -0.00059 -0.00076 2.25664 R5 2.92321 0.00060 -0.00040 0.00243 0.00203 2.92523 R6 2.63857 0.00065 0.00154 0.00235 0.00394 2.64251 R7 2.59901 -0.00017 -0.00064 -0.00053 -0.00108 2.59792 R8 2.67983 0.00013 0.00139 0.00059 0.00198 2.68181 R9 2.27127 -0.00108 0.00058 -0.00128 -0.00070 2.27057 R10 2.05881 0.00002 -0.00018 0.00003 -0.00014 2.05867 R11 2.06709 -0.00017 0.00008 -0.00072 -0.00064 2.06645 R12 2.06401 0.00012 0.00027 0.00050 0.00077 2.06478 R13 2.63833 -0.00067 0.00070 -0.00187 -0.00117 2.63716 R14 2.63444 -0.00030 0.00172 -0.00089 0.00083 2.63527 R15 2.62311 0.00023 -0.00013 0.00054 0.00041 2.62352 R16 2.04022 0.00005 0.00005 0.00015 0.00020 2.04043 R17 2.62147 -0.00017 -0.00013 -0.00063 -0.00076 2.62071 R18 2.04151 0.00025 -0.00114 0.00090 -0.00025 2.04126 R19 2.62394 -0.00021 -0.00033 -0.00079 -0.00113 2.62281 R20 2.04837 -0.00002 0.00016 -0.00002 0.00014 2.04850 R21 2.62403 0.00030 -0.00032 0.00121 0.00088 2.62491 R22 2.04840 0.00000 0.00006 -0.00003 0.00003 2.04843 R23 2.04748 0.00000 -0.00009 -0.00005 -0.00014 2.04733 A1 1.92261 -0.00013 -0.00049 -0.00014 -0.00066 1.92196 A2 2.18896 0.00103 -0.00044 0.00544 0.00501 2.19396 A3 2.17159 -0.00090 0.00092 -0.00525 -0.00433 2.16727 A4 2.26712 0.00028 -0.00043 0.00209 0.00156 2.26868 A5 1.80180 0.00020 -0.00032 0.00074 0.00033 1.80213 A6 2.21425 -0.00048 0.00092 -0.00270 -0.00188 2.21237 A7 1.93569 0.00006 0.00132 -0.00001 0.00144 1.93713 A8 1.96320 -0.00009 -0.00184 0.00016 -0.00192 1.96129 A9 2.06670 -0.00103 -0.00105 -0.00534 -0.00694 2.05976 A10 2.25269 0.00112 0.00435 0.00564 0.00944 2.26213 A11 1.80140 -0.00004 0.00135 -0.00065 0.00087 1.80227 A12 2.21361 -0.00006 -0.00231 -0.00056 -0.00296 2.21064 A13 2.26813 0.00010 0.00101 0.00122 0.00214 2.27027 A14 1.93002 -0.00041 -0.00026 -0.00421 -0.00447 1.92555 A15 1.91981 0.00024 -0.00022 0.00291 0.00270 1.92251 A16 1.92100 0.00027 0.00027 0.00223 0.00249 1.92349 A17 1.90380 0.00013 0.00169 0.00195 0.00364 1.90744 A18 1.91704 -0.00009 -0.00033 -0.00222 -0.00255 1.91449 A19 1.87119 -0.00013 -0.00117 -0.00053 -0.00170 1.86949 A20 2.09958 0.00064 -0.00001 0.00237 0.00236 2.10193 A21 2.08452 -0.00088 0.00195 -0.00330 -0.00136 2.08316 A22 2.09908 0.00024 -0.00194 0.00095 -0.00099 2.09809 A23 2.07990 0.00005 0.00026 0.00054 0.00078 2.08069 A24 2.09849 -0.00005 -0.00023 -0.00034 -0.00058 2.09791 A25 2.10478 0.00000 0.00001 -0.00019 -0.00019 2.10459 A26 2.08687 -0.00005 0.00086 -0.00071 0.00014 2.08701 A27 2.08740 -0.00015 0.00049 -0.00074 -0.00026 2.08714 A28 2.10891 0.00020 -0.00133 0.00145 0.00012 2.10903 A29 2.11251 -0.00018 0.00162 -0.00109 0.00052 2.11303 A30 2.07458 0.00008 -0.00144 0.00031 -0.00113 2.07345 A31 2.09610 0.00010 -0.00017 0.00079 0.00061 2.09671 A32 2.10704 -0.00009 0.00078 0.00002 0.00079 2.10783 A33 2.07882 0.00002 -0.00111 -0.00052 -0.00163 2.07719 A34 2.09733 0.00007 0.00033 0.00051 0.00084 2.09816 A35 2.08095 0.00003 -0.00155 0.00034 -0.00122 2.07973 A36 2.10124 -0.00005 0.00037 -0.00071 -0.00033 2.10091 A37 2.10100 0.00002 0.00118 0.00037 0.00155 2.10255 D1 3.13690 -0.00007 0.01668 -0.01391 0.00267 3.13957 D2 -0.01135 0.00051 0.00610 0.00717 0.01321 0.00185 D3 -0.01169 -0.00013 0.01543 -0.00626 0.00915 -0.00254 D4 3.12324 0.00045 0.00485 0.01482 0.01968 -3.14026 D5 0.01144 -0.00035 -0.00350 -0.00801 -0.01142 0.00001 D6 -3.12324 -0.00030 -0.00227 -0.01562 -0.01782 -3.14106 D7 2.99394 0.00009 0.05089 0.02442 0.07528 3.06922 D8 -1.18533 0.00014 0.05269 0.02603 0.07869 -1.10663 D9 0.87267 0.00029 0.05129 0.02849 0.07976 0.95243 D10 -0.15562 0.00003 0.04947 0.03315 0.08265 -0.07297 D11 1.94830 0.00008 0.05128 0.03476 0.08606 2.03436 D12 -2.27688 0.00023 0.04988 0.03722 0.08713 -2.18975 D13 0.00682 -0.00046 -0.00622 -0.00354 -0.00977 -0.00295 D14 3.13910 -0.00001 0.00213 -0.00206 0.00006 3.13917 D15 -3.14116 0.00010 -0.01630 0.01669 0.00032 -3.14084 D16 -0.00888 0.00055 -0.00795 0.01818 0.01016 0.00128 D17 -0.00679 0.00002 -0.00103 0.00568 0.00457 -0.00222 D18 -3.11498 -0.00011 -0.02027 -0.00750 -0.02730 3.14090 D19 -0.00082 0.00030 0.00471 -0.00076 0.00401 0.00319 D20 -3.13269 -0.00017 -0.00385 -0.00229 -0.00627 -3.13895 D21 3.10294 0.00038 0.02597 0.01389 0.04010 -3.14015 D22 -0.02893 -0.00009 0.01741 0.01236 0.02982 0.00089 D23 -3.07832 -0.00006 -0.07172 -0.01632 -0.08799 3.11688 D24 0.05855 0.00004 -0.07214 -0.00991 -0.08200 -0.02345 D25 0.10302 -0.00017 -0.09403 -0.03182 -0.12591 -0.02288 D26 -3.04329 -0.00007 -0.09445 -0.02541 -0.11992 3.11997 D27 -3.13974 -0.00001 -0.00346 -0.00006 -0.00350 3.13994 D28 -0.00295 0.00000 0.00063 0.00134 0.00198 -0.00096 D29 0.00662 -0.00011 -0.00303 -0.00652 -0.00954 -0.00292 D30 -3.13977 -0.00010 0.00105 -0.00511 -0.00406 3.13936 D31 3.14083 0.00002 0.00042 0.00077 0.00121 -3.14115 D32 -0.00415 0.00002 0.00329 0.00193 0.00524 0.00108 D33 -0.00549 0.00012 0.00000 0.00718 0.00719 0.00170 D34 3.13271 0.00012 0.00288 0.00834 0.01122 -3.13925 D35 -0.00284 0.00002 0.00335 0.00118 0.00454 0.00170 D36 3.14064 0.00001 0.00213 0.00043 0.00256 -3.13998 D37 -3.13961 0.00001 -0.00075 -0.00023 -0.00097 -3.14058 D38 0.00386 0.00000 -0.00197 -0.00098 -0.00294 0.00092 D39 0.00052 -0.00004 0.00275 -0.00249 0.00026 0.00078 D40 -3.14069 -0.00003 0.00129 -0.00162 -0.00032 -3.14101 D41 -3.13764 -0.00004 -0.00017 -0.00366 -0.00382 -3.14146 D42 0.00434 -0.00004 -0.00163 -0.00278 -0.00440 -0.00006 D43 -0.00206 0.00006 -0.00066 0.00345 0.00280 0.00074 D44 3.14071 0.00002 -0.00197 0.00164 -0.00033 3.14038 D45 3.13763 0.00007 0.00058 0.00421 0.00479 -3.14076 D46 -0.00279 0.00003 -0.00073 0.00240 0.00167 -0.00112 D47 0.00323 -0.00005 -0.00244 -0.00279 -0.00523 -0.00199 D48 -3.13953 -0.00001 -0.00113 -0.00098 -0.00210 3.14155 D49 -3.13875 -0.00006 -0.00097 -0.00367 -0.00463 3.13980 D50 0.00167 -0.00002 0.00034 -0.00186 -0.00151 0.00016 Item Value Threshold Converged? Maximum Force 0.001118 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.260681 0.001800 NO RMS Displacement 0.067057 0.001200 NO Predicted change in Energy=-1.052406D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.183579 1.024826 0.020630 2 6 0 2.462733 -0.408511 0.310771 3 8 0 3.504424 -0.971018 0.467265 4 7 0 0.922622 1.216602 -0.076621 5 7 0 0.218092 0.024791 0.119919 6 6 0 1.051087 -1.041564 0.362771 7 8 0 0.789687 -2.195878 0.569929 8 6 0 3.203551 2.091410 -0.136000 9 1 0 2.728584 3.031094 -0.415626 10 1 0 3.752120 2.228451 0.799987 11 1 0 3.933371 1.806790 -0.897714 12 6 0 -1.198429 0.067666 0.044887 13 6 0 -1.950269 -1.097242 0.203699 14 6 0 -1.833971 1.286340 -0.190942 15 6 0 -3.334647 -1.025899 0.127473 16 1 0 -1.457911 -2.041088 0.384234 17 6 0 -3.218026 1.333587 -0.264613 18 1 0 -1.242005 2.181392 -0.314498 19 6 0 -3.977863 0.181750 -0.105357 20 1 0 -3.912116 -1.934629 0.253334 21 1 0 -3.702531 2.285602 -0.448831 22 1 0 -5.058849 0.224304 -0.163815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488813 0.000000 3 O 2.434647 1.194163 0.000000 4 N 1.279159 2.272225 3.427418 0.000000 5 N 2.207502 2.294033 3.451414 1.398357 0.000000 6 C 2.381084 1.547967 2.456574 2.304101 1.374762 7 O 3.552125 2.461895 2.980036 3.475733 2.336794 8 C 1.484075 2.645377 3.135749 2.443655 3.639969 9 H 2.124256 3.525509 4.171131 2.582403 3.953130 10 H 2.125190 2.975805 3.226246 3.130229 4.219948 11 H 2.125229 2.920749 3.124641 3.176024 4.244337 12 C 3.514927 3.701559 4.834675 2.415300 1.419154 13 C 4.650310 4.467707 5.462516 3.699454 2.442902 14 C 4.031607 4.646063 5.833298 2.759844 2.428807 15 C 5.887928 5.833042 6.847726 4.816098 3.704856 16 H 4.774147 4.247605 5.077077 4.061018 2.673332 17 C 5.417936 5.969673 7.144101 4.146564 3.696987 18 H 3.631057 4.563293 5.751298 2.381809 2.640365 19 C 6.220130 6.480960 7.592192 5.008643 4.204929 20 H 6.780119 6.555230 7.481937 5.780469 4.573374 21 H 6.037900 6.770947 7.961470 4.761654 4.561363 22 H 7.288869 7.563061 8.669296 6.063849 5.288329 6 7 8 9 10 6 C 0.000000 7 O 1.201535 0.000000 8 C 3.833718 4.970504 0.000000 9 H 4.472856 5.661438 1.089399 0.000000 10 H 4.263769 5.329505 1.093517 1.780330 0.000000 11 H 4.243760 5.296987 1.092636 1.784052 1.758646 12 C 2.528193 3.058089 4.848266 4.941195 5.454090 13 C 3.006085 2.974641 6.069989 6.270438 6.628200 14 C 3.748239 4.425873 5.101743 4.889945 5.750993 15 C 4.392069 4.309844 7.248108 7.315526 7.827217 16 H 2.700848 2.260562 6.251193 6.625220 6.748795 17 C 4.925472 5.405123 6.467417 6.185992 7.107537 18 H 4.013030 4.906168 4.450048 4.061748 5.117183 19 C 5.196728 5.370164 7.431046 7.293248 8.047438 20 H 5.044099 4.719687 8.184943 8.318943 8.739026 21 H 5.858807 6.426630 6.915891 6.474264 7.558745 22 H 6.261872 6.371895 8.470780 8.281642 9.087282 11 12 13 14 15 11 H 0.000000 12 C 5.499856 0.000000 13 C 6.653100 1.395527 0.000000 14 C 5.833750 1.394524 2.418829 0.000000 15 C 7.867606 2.401277 1.388309 2.774863 0.000000 16 H 6.746516 2.151587 1.079747 3.397650 2.149109 17 C 7.194944 2.403564 2.781268 1.386819 2.394683 18 H 5.221588 2.144504 3.394055 1.080189 3.855024 19 C 8.115184 2.785829 2.417121 2.413238 1.387931 20 H 8.767828 3.378866 2.133664 3.858848 1.084021 21 H 7.664057 3.381350 3.865211 2.134607 3.381347 22 H 9.159853 3.869230 3.397767 3.395364 2.149589 16 17 18 19 20 16 H 0.000000 17 C 3.861015 0.000000 18 H 4.285345 2.150796 0.000000 19 C 3.395713 1.389044 3.395178 0.000000 20 H 2.459998 3.381015 4.938984 2.147566 0.000000 21 H 4.944953 1.083981 2.466393 2.149413 4.283376 22 H 4.289419 2.151581 4.291993 1.083402 2.479919 21 22 21 H 0.000000 22 H 2.483905 0.000000 Stoichiometry C10H8N2O2 Framework group C1[X(C10H8N2O2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.237770 0.897809 -0.007104 2 6 0 2.472593 -0.572312 0.005811 3 8 0 3.497146 -1.185744 0.009782 4 7 0 0.982305 1.142857 -0.009820 5 7 0 0.240578 -0.042531 0.000180 6 6 0 1.040704 -1.160438 0.007480 7 8 0 0.743297 -2.324565 0.014262 8 6 0 3.291196 1.943135 -0.015091 9 1 0 2.842188 2.932235 -0.097937 10 1 0 3.881416 1.890207 0.903940 11 1 0 3.978617 1.779865 -0.848547 12 6 0 -1.175086 0.056925 -0.000467 13 6 0 -1.964510 -1.093686 -0.020484 14 6 0 -1.771893 1.317160 0.017580 15 6 0 -3.347027 -0.967026 -0.018637 16 1 0 -1.502236 -2.069339 -0.036542 17 6 0 -3.154918 1.419664 0.017564 18 1 0 -1.151133 2.201067 0.030795 19 6 0 -3.951803 0.282064 0.000716 20 1 0 -3.953750 -1.865241 -0.032730 21 1 0 -3.609182 2.403776 0.031119 22 1 0 -5.031803 0.367846 0.000823 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6365126 0.4447625 0.3504894 Standard basis: 6-311G(d,p) (5D, 7F) There are 300 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 300 basis functions, 512 primitive gaussians, 314 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 822.8460148166 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 822.8344979463 Hartrees. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T NBF= 300 NBsUse= 300 1.00D-06 NBFU= 300 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -645.732063868 A.U. after 15 cycles Convg = 0.4156D-08 -V/T = 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000962572 -0.000983638 0.000294073 2 6 -0.000009680 0.000644588 -0.000407490 3 8 -0.000056702 -0.000184181 0.000100791 4 7 -0.000718562 0.000243366 -0.000279009 5 7 -0.000003604 0.000807998 -0.000264863 6 6 -0.000270233 -0.000853869 0.000465198 7 8 -0.000520318 0.000527622 -0.000173934 8 6 0.000030700 0.000300175 0.000482957 9 1 -0.000024555 0.000048183 -0.000073619 10 1 -0.000033464 -0.000072837 -0.000113693 11 1 -0.000127603 0.000032423 -0.000197479 12 6 -0.000326455 -0.000445482 -0.000119706 13 6 0.000788691 0.000432165 0.000045850 14 6 0.000258402 -0.000368773 0.000164958 15 6 -0.000279597 -0.000544944 0.000110140 16 1 0.000155733 -0.000129212 0.000125481 17 6 -0.000123193 0.000246412 -0.000029986 18 1 0.000088717 0.000141774 -0.000015588 19 6 0.000356760 0.000015086 -0.000113396 20 1 -0.000018748 0.000083909 -0.000052497 21 1 -0.000109435 -0.000048306 0.000028079 22 1 -0.000019426 0.000107539 0.000023733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000983638 RMS 0.000349880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001821940 RMS 0.000332995 Search for a local minimum. Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -9.18D-05 DEPred=-1.05D-04 R= 8.72D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 1.9735D+00 9.0086D-01 Trust test= 8.72D-01 RLast= 3.00D-01 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00115 0.00852 0.01009 0.01276 0.01619 Eigenvalues --- 0.01659 0.02037 0.02186 0.02215 0.02216 Eigenvalues --- 0.02224 0.02232 0.02238 0.02260 0.02280 Eigenvalues --- 0.03264 0.05247 0.07385 0.07528 0.15684 Eigenvalues --- 0.15995 0.16000 0.16000 0.16004 0.16023 Eigenvalues --- 0.16092 0.16120 0.21496 0.22057 0.22497 Eigenvalues --- 0.23716 0.24889 0.24998 0.25016 0.25473 Eigenvalues --- 0.26440 0.26809 0.32892 0.33713 0.34383 Eigenvalues --- 0.34618 0.34779 0.35354 0.35541 0.35549 Eigenvalues --- 0.35565 0.35785 0.40767 0.42298 0.42787 Eigenvalues --- 0.44566 0.45401 0.46809 0.47000 0.47325 Eigenvalues --- 0.47928 0.52796 0.69794 1.04712 1.07394 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.06660131D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81397 0.39441 -0.21905 0.03399 -0.02331 Iteration 1 RMS(Cart)= 0.00756096 RMS(Int)= 0.00002590 Iteration 2 RMS(Cart)= 0.00002973 RMS(Int)= 0.00001053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001053 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81345 -0.00017 0.00025 -0.00064 -0.00040 2.81304 R2 2.41726 0.00083 -0.00013 0.00107 0.00094 2.41820 R3 2.80450 0.00011 -0.00004 0.00042 0.00038 2.80487 R4 2.25664 0.00005 0.00000 -0.00007 -0.00007 2.25657 R5 2.92523 0.00013 -0.00028 0.00093 0.00063 2.92587 R6 2.64251 -0.00022 0.00015 -0.00010 0.00007 2.64258 R7 2.59792 -0.00046 -0.00021 -0.00069 -0.00090 2.59702 R8 2.68181 -0.00080 0.00025 -0.00166 -0.00141 2.68040 R9 2.27057 -0.00043 -0.00002 -0.00040 -0.00042 2.27015 R10 2.05867 0.00008 -0.00004 0.00020 0.00017 2.05884 R11 2.06645 -0.00012 0.00006 -0.00045 -0.00039 2.06605 R12 2.06478 0.00004 -0.00006 0.00026 0.00021 2.06499 R13 2.63716 -0.00054 -0.00018 -0.00087 -0.00106 2.63611 R14 2.63527 -0.00035 0.00035 -0.00106 -0.00072 2.63455 R15 2.62352 0.00011 -0.00018 0.00049 0.00030 2.62383 R16 2.04043 0.00021 0.00031 0.00010 0.00041 2.04083 R17 2.62071 0.00007 -0.00009 0.00011 0.00002 2.62073 R18 2.04126 0.00017 -0.00030 0.00077 0.00047 2.04173 R19 2.62281 0.00020 -0.00017 0.00042 0.00026 2.62307 R20 2.04850 -0.00006 0.00007 -0.00021 -0.00014 2.04836 R21 2.62491 0.00007 0.00018 0.00008 0.00026 2.62517 R22 2.04843 0.00000 -0.00001 0.00002 0.00000 2.04843 R23 2.04733 0.00002 -0.00004 0.00008 0.00004 2.04737 A1 1.92196 0.00007 0.00044 -0.00002 0.00040 1.92235 A2 2.19396 0.00042 -0.00028 0.00223 0.00196 2.19592 A3 2.16727 -0.00049 -0.00016 -0.00221 -0.00236 2.16491 A4 2.26868 0.00024 0.00023 0.00070 0.00095 2.26962 A5 1.80213 -0.00003 -0.00022 0.00027 0.00001 1.80214 A6 2.21237 -0.00021 0.00000 -0.00097 -0.00096 2.21142 A7 1.93713 -0.00047 -0.00056 -0.00056 -0.00111 1.93602 A8 1.96129 0.00048 0.00034 0.00086 0.00116 1.96245 A9 2.05976 0.00134 0.00189 0.00102 0.00287 2.06263 A10 2.26213 -0.00182 -0.00211 -0.00187 -0.00403 2.25810 A11 1.80227 -0.00004 0.00008 -0.00052 -0.00046 1.80181 A12 2.21064 0.00074 0.00052 0.00145 0.00199 2.21263 A13 2.27027 -0.00069 -0.00062 -0.00092 -0.00153 2.26874 A14 1.92555 -0.00001 -0.00002 -0.00080 -0.00082 1.92473 A15 1.92251 0.00004 0.00030 0.00053 0.00083 1.92334 A16 1.92349 -0.00011 -0.00016 -0.00017 -0.00034 1.92316 A17 1.90744 0.00005 -0.00002 0.00104 0.00102 1.90846 A18 1.91449 -0.00007 0.00005 -0.00132 -0.00127 1.91322 A19 1.86949 0.00010 -0.00014 0.00076 0.00062 1.87011 A20 2.10193 -0.00114 -0.00265 0.00017 -0.00248 2.09946 A21 2.08316 0.00059 0.00280 -0.00198 0.00082 2.08398 A22 2.09809 0.00055 -0.00015 0.00181 0.00166 2.09975 A23 2.08069 -0.00006 0.00036 -0.00060 -0.00025 2.08044 A24 2.09791 -0.00005 -0.00036 0.00013 -0.00024 2.09767 A25 2.10459 0.00011 0.00001 0.00047 0.00048 2.10507 A26 2.08701 -0.00025 -0.00021 -0.00071 -0.00093 2.08608 A27 2.08714 0.00013 0.00081 -0.00051 0.00030 2.08744 A28 2.10903 0.00012 -0.00059 0.00122 0.00063 2.10966 A29 2.11303 -0.00036 -0.00012 -0.00104 -0.00116 2.11187 A30 2.07345 0.00024 -0.00001 0.00082 0.00081 2.07426 A31 2.09671 0.00012 0.00013 0.00022 0.00035 2.09706 A32 2.10783 -0.00016 0.00022 -0.00064 -0.00041 2.10742 A33 2.07719 0.00021 -0.00033 0.00104 0.00071 2.07790 A34 2.09816 -0.00005 0.00010 -0.00040 -0.00030 2.09787 A35 2.07973 0.00027 -0.00008 0.00118 0.00109 2.08082 A36 2.10091 -0.00004 -0.00022 0.00010 -0.00011 2.10079 A37 2.10255 -0.00023 0.00030 -0.00128 -0.00097 2.10158 D1 3.13957 0.00001 0.00354 -0.00276 0.00078 3.14035 D2 0.00185 -0.00013 0.00124 -0.00219 -0.00096 0.00090 D3 -0.00254 0.00001 0.00340 -0.00220 0.00120 -0.00134 D4 -3.14026 -0.00013 0.00109 -0.00163 -0.00053 -3.14080 D5 0.00001 0.00009 0.00100 -0.00073 0.00026 0.00028 D6 -3.14106 0.00008 0.00112 -0.00128 -0.00015 -3.14122 D7 3.06922 -0.00001 -0.00012 0.01450 0.01438 3.08360 D8 -1.10663 0.00007 0.00004 0.01563 0.01567 -1.09096 D9 0.95243 0.00015 -0.00006 0.01679 0.01673 0.96917 D10 -0.07297 0.00000 -0.00027 0.01514 0.01487 -0.05810 D11 2.03436 0.00008 -0.00011 0.01627 0.01615 2.05051 D12 -2.18975 0.00016 -0.00021 0.01742 0.01721 -2.17254 D13 -0.00295 0.00012 -0.00293 0.00419 0.00126 -0.00169 D14 3.13917 0.00005 -0.00288 0.00351 0.00061 3.13977 D15 -3.14084 -0.00001 -0.00513 0.00472 -0.00040 -3.14124 D16 0.00128 -0.00009 -0.00508 0.00404 -0.00106 0.00022 D17 -0.00222 0.00000 -0.00323 0.00389 0.00067 -0.00155 D18 3.14090 -0.00003 -0.00157 -0.00226 -0.00386 3.13704 D19 0.00319 -0.00008 0.00374 -0.00494 -0.00121 0.00198 D20 -3.13895 0.00000 0.00370 -0.00422 -0.00052 -3.13947 D21 -3.14015 -0.00004 0.00187 0.00212 0.00396 -3.13619 D22 0.00089 0.00004 0.00183 0.00284 0.00465 0.00554 D23 3.11688 0.00008 -0.00236 -0.00312 -0.00547 3.11141 D24 -0.02345 0.00003 -0.00271 -0.00490 -0.00760 -0.03105 D25 -0.02288 0.00004 -0.00038 -0.01051 -0.01089 -0.03377 D26 3.11997 -0.00001 -0.00073 -0.01229 -0.01302 3.10695 D27 3.13994 0.00002 -0.00008 -0.00029 -0.00039 3.13956 D28 -0.00096 0.00002 0.00046 -0.00005 0.00040 -0.00056 D29 -0.00292 0.00007 0.00026 0.00150 0.00176 -0.00116 D30 3.13936 0.00007 0.00080 0.00175 0.00255 -3.14128 D31 -3.14115 0.00000 -0.00005 0.00076 0.00069 -3.14045 D32 0.00108 0.00001 0.00057 0.00093 0.00150 0.00258 D33 0.00170 -0.00005 -0.00042 -0.00102 -0.00143 0.00027 D34 -3.13925 -0.00004 0.00020 -0.00084 -0.00063 -3.13988 D35 0.00170 -0.00003 0.00006 -0.00073 -0.00067 0.00103 D36 -3.13998 -0.00003 0.00017 -0.00112 -0.00094 -3.14093 D37 -3.14058 -0.00004 -0.00048 -0.00097 -0.00146 3.14115 D38 0.00092 -0.00004 -0.00036 -0.00137 -0.00173 -0.00081 D39 0.00078 0.00000 0.00026 -0.00026 0.00000 0.00077 D40 -3.14101 0.00000 0.00049 -0.00057 -0.00008 -3.14109 D41 -3.14146 -0.00001 -0.00037 -0.00044 -0.00082 3.14091 D42 -0.00006 -0.00001 -0.00015 -0.00075 -0.00089 -0.00096 D43 0.00074 -0.00003 -0.00021 -0.00053 -0.00074 -0.00001 D44 3.14038 0.00003 0.00002 0.00095 0.00097 3.14135 D45 -3.14076 -0.00003 -0.00033 -0.00014 -0.00047 -3.14123 D46 -0.00112 0.00003 -0.00010 0.00135 0.00125 0.00013 D47 -0.00199 0.00004 0.00005 0.00103 0.00109 -0.00091 D48 3.14155 -0.00001 -0.00018 -0.00045 -0.00063 3.14092 D49 3.13980 0.00004 -0.00018 0.00134 0.00116 3.14096 D50 0.00016 -0.00001 -0.00041 -0.00015 -0.00055 -0.00040 Item Value Threshold Converged? Maximum Force 0.001822 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.026143 0.001800 NO RMS Displacement 0.007560 0.001200 NO Predicted change in Energy=-2.091133D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.185231 1.023769 0.019580 2 6 0 2.459726 -0.408700 0.317259 3 8 0 3.498814 -0.973845 0.481099 4 7 0 0.924717 1.218747 -0.083433 5 7 0 0.217348 0.029118 0.116360 6 6 0 1.045971 -1.037934 0.368247 7 8 0 0.778642 -2.189742 0.580441 8 6 0 3.206465 2.089124 -0.139078 9 1 0 2.730646 3.030923 -0.410366 10 1 0 3.763454 2.219896 0.792578 11 1 0 3.928581 1.807609 -0.909398 12 6 0 -1.198467 0.071043 0.041583 13 6 0 -1.946172 -1.096178 0.198014 14 6 0 -1.835950 1.289351 -0.188595 15 6 0 -3.330972 -1.028706 0.123018 16 1 0 -1.450378 -2.038855 0.376533 17 6 0 -3.220196 1.333434 -0.260819 18 1 0 -1.245599 2.186110 -0.309658 19 6 0 -3.976595 0.178626 -0.105570 20 1 0 -3.906334 -1.939071 0.246027 21 1 0 -3.707944 2.284652 -0.440548 22 1 0 -5.057757 0.219408 -0.162389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488599 0.000000 3 O 2.434946 1.194126 0.000000 4 N 1.279658 2.272750 3.428139 0.000000 5 N 2.207093 2.293536 3.450651 1.398393 0.000000 6 C 2.381198 1.548302 2.456274 2.304632 1.374286 7 O 3.552423 2.463213 2.981209 3.475610 2.335329 8 C 1.484275 2.646694 3.138769 2.442750 3.639188 9 H 2.123911 3.526166 4.174082 2.579195 3.950309 10 H 2.125802 2.972398 3.219788 3.134984 4.222753 11 H 2.125247 2.928182 3.139216 3.170517 4.241281 12 C 3.515336 3.699801 4.832124 2.416767 1.418408 13 C 4.646989 4.460805 5.453712 3.698661 2.440037 14 C 4.035316 4.646730 5.833546 2.763571 2.428419 15 C 5.886582 5.827034 6.839386 4.817110 3.702649 16 H 4.767046 4.236724 5.063564 4.057661 2.669365 17 C 5.421546 5.969147 7.142764 4.150292 3.695972 18 H 3.637311 4.566782 5.755004 2.386889 2.640893 19 C 6.220774 6.476880 7.586443 5.010509 4.202471 20 H 6.777674 6.547812 7.471489 5.780953 4.571142 21 H 6.044093 6.772635 7.962701 4.767099 4.561305 22 H 7.289787 7.558911 8.663304 6.065881 5.285892 6 7 8 9 10 6 C 0.000000 7 O 1.201313 0.000000 8 C 3.834528 4.971994 0.000000 9 H 4.472132 5.661039 1.089489 0.000000 10 H 4.263593 5.329072 1.093308 1.780880 0.000000 11 H 4.247227 5.302882 1.092746 1.783417 1.758969 12 C 2.524686 3.051308 4.848579 4.939948 5.459142 13 C 2.997547 2.960869 6.067079 6.267035 6.629456 14 C 3.745904 4.419457 5.105687 4.892449 5.760377 15 C 4.383817 4.294900 7.247595 7.314937 7.831514 16 H 2.689548 2.243407 6.244377 6.618370 6.744931 17 C 4.921309 5.395479 6.472083 6.190021 7.118064 18 H 4.013142 4.902847 4.456386 4.066249 5.129004 19 C 5.189479 5.356497 7.432865 7.294901 8.054925 20 H 5.035108 4.703581 8.183311 8.317524 8.741932 21 H 5.856060 6.418106 6.923740 6.481765 7.572753 22 H 6.254437 6.357622 8.473119 8.284041 9.095476 11 12 13 14 15 11 H 0.000000 12 C 5.496058 0.000000 13 C 6.646132 1.394969 0.000000 14 C 5.832493 1.394145 2.419166 0.000000 15 C 7.862040 2.400761 1.388470 2.775892 0.000000 16 H 6.736624 2.151120 1.079963 3.397791 2.149722 17 C 7.193783 2.402595 2.781489 1.386829 2.395684 18 H 5.222556 2.144551 3.394400 1.080439 3.856297 19 C 8.111198 2.784102 2.416590 2.413082 1.388067 20 H 8.761194 3.378594 2.134247 3.859805 1.083946 21 H 7.665762 3.380827 3.865439 2.135057 3.382019 22 H 9.156128 3.867523 3.397443 3.394923 2.149659 16 17 18 19 20 16 H 0.000000 17 C 3.861451 0.000000 18 H 4.285221 2.151389 0.000000 19 C 3.395794 1.389181 3.395583 0.000000 20 H 2.461445 3.381858 4.940184 2.147836 0.000000 21 H 4.945396 1.083982 2.467790 2.149356 4.283758 22 H 4.289915 2.151133 4.292104 1.083422 2.480244 21 22 21 H 0.000000 22 H 2.482862 0.000000 Stoichiometry C10H8N2O2 Framework group C1[X(C10H8N2O2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.240641 0.895548 -0.009556 2 6 0 2.470596 -0.575080 0.007798 3 8 0 3.492511 -1.192778 0.016484 4 7 0 0.985603 1.145278 -0.015831 5 7 0 0.240811 -0.038213 -0.004051 6 6 0 1.036484 -1.158657 0.009158 7 8 0 0.733018 -2.320963 0.019364 8 6 0 3.295592 1.939613 -0.018421 9 1 0 2.846468 2.929626 -0.090169 10 1 0 3.894515 1.878866 0.894226 11 1 0 3.974362 1.782747 -0.860298 12 6 0 -1.174138 0.060784 -0.003305 13 6 0 -1.960078 -1.091441 -0.028112 14 6 0 -1.772168 1.319864 0.023498 15 6 0 -3.343068 -0.968271 -0.024364 16 1 0 -1.494798 -2.065821 -0.048561 17 6 0 -3.155410 1.419528 0.025663 18 1 0 -1.152503 2.204769 0.040946 19 6 0 -3.949591 0.279986 0.002375 20 1 0 -3.948223 -1.867368 -0.043096 21 1 0 -3.612371 2.402272 0.046109 22 1 0 -5.029737 0.364143 0.004826 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6371812 0.4451707 0.3507881 Standard basis: 6-311G(d,p) (5D, 7F) There are 300 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 300 basis functions, 512 primitive gaussians, 314 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 823.0472268749 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 823.0357153032 Hartrees. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T NBF= 300 NBsUse= 300 1.00D-06 NBFU= 300 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -645.732085051 A.U. after 13 cycles Convg = 0.8091D-08 -V/T = 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000465516 -0.000385592 0.000125788 2 6 -0.000146224 0.000252001 -0.000153942 3 8 0.000119428 -0.000065691 0.000033949 4 7 -0.000458014 -0.000222719 -0.000059931 5 7 0.000126153 0.000840550 -0.000252939 6 6 0.000034499 -0.000262522 0.000192785 7 8 -0.000005793 0.000000728 -0.000007948 8 6 0.000018649 0.000116000 0.000211240 9 1 -0.000002743 0.000006823 -0.000008852 10 1 -0.000010483 -0.000069627 -0.000043168 11 1 -0.000065018 0.000036548 -0.000115269 12 6 -0.000057852 -0.000208695 0.000046433 13 6 0.000056614 -0.000082574 0.000038849 14 6 0.000091970 -0.000117451 -0.000002740 15 6 -0.000086499 -0.000160996 0.000012941 16 1 -0.000070670 0.000079599 0.000025965 17 6 -0.000099493 0.000115259 -0.000045163 18 1 0.000061487 0.000024935 0.000020573 19 6 0.000166738 0.000023122 -0.000002725 20 1 -0.000029757 0.000060884 -0.000018668 21 1 -0.000078641 -0.000046830 0.000017678 22 1 -0.000029867 0.000066248 -0.000014859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000840550 RMS 0.000172173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000360072 RMS 0.000083755 Search for a local minimum. Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -2.12D-05 DEPred=-2.09D-05 R= 1.01D+00 SS= 1.41D+00 RLast= 4.53D-02 DXNew= 1.9735D+00 1.3582D-01 Trust test= 1.01D+00 RLast= 4.53D-02 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00103 0.00855 0.00900 0.01274 0.01618 Eigenvalues --- 0.01659 0.02052 0.02191 0.02211 0.02217 Eigenvalues --- 0.02225 0.02233 0.02237 0.02260 0.02274 Eigenvalues --- 0.03263 0.05296 0.07319 0.07519 0.15742 Eigenvalues --- 0.15948 0.15996 0.16000 0.16004 0.16020 Eigenvalues --- 0.16037 0.16103 0.21363 0.22059 0.22670 Eigenvalues --- 0.23844 0.24376 0.25014 0.25024 0.25195 Eigenvalues --- 0.26340 0.26892 0.32784 0.33733 0.34372 Eigenvalues --- 0.34616 0.34779 0.35323 0.35540 0.35547 Eigenvalues --- 0.35564 0.35921 0.41442 0.42302 0.44279 Eigenvalues --- 0.44761 0.45436 0.46963 0.47317 0.47844 Eigenvalues --- 0.48194 0.60930 0.68998 1.05174 1.07474 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.68988245D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42892 -0.34278 -0.14693 0.09627 -0.03548 Iteration 1 RMS(Cart)= 0.00817321 RMS(Int)= 0.00003949 Iteration 2 RMS(Cart)= 0.00004366 RMS(Int)= 0.00000957 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000957 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81304 -0.00019 -0.00021 -0.00054 -0.00076 2.81228 R2 2.41820 0.00034 0.00034 0.00032 0.00065 2.41885 R3 2.80487 0.00002 0.00010 0.00004 0.00014 2.80501 R4 2.25657 0.00014 -0.00006 0.00015 0.00010 2.25667 R5 2.92587 0.00006 0.00036 0.00008 0.00044 2.92631 R6 2.64258 -0.00036 0.00016 -0.00079 -0.00063 2.64195 R7 2.59702 0.00026 -0.00038 0.00077 0.00040 2.59742 R8 2.68040 0.00006 -0.00055 0.00084 0.00029 2.68070 R9 2.27015 0.00000 -0.00012 0.00003 -0.00009 2.27007 R10 2.05884 0.00001 0.00007 -0.00002 0.00005 2.05888 R11 2.06605 -0.00005 -0.00019 -0.00011 -0.00030 2.06575 R12 2.06499 0.00003 0.00015 0.00006 0.00021 2.06520 R13 2.63611 0.00010 -0.00032 0.00040 0.00008 2.63619 R14 2.63455 -0.00005 -0.00026 0.00028 0.00001 2.63457 R15 2.62383 0.00009 0.00019 0.00010 0.00029 2.62412 R16 2.04083 -0.00010 0.00005 -0.00030 -0.00024 2.04059 R17 2.62073 0.00007 0.00003 0.00010 0.00013 2.62086 R18 2.04173 0.00005 0.00020 -0.00010 0.00010 2.04183 R19 2.62307 0.00005 0.00013 -0.00010 0.00003 2.62310 R20 2.04836 -0.00004 -0.00007 -0.00006 -0.00013 2.04823 R21 2.62517 -0.00008 0.00001 -0.00014 -0.00013 2.62504 R22 2.04843 -0.00001 0.00001 -0.00005 -0.00004 2.04839 R23 2.04737 0.00003 0.00002 0.00009 0.00011 2.04748 A1 1.92235 0.00002 -0.00006 0.00022 0.00016 1.92251 A2 2.19592 0.00015 0.00095 0.00043 0.00138 2.19730 A3 2.16491 -0.00017 -0.00089 -0.00064 -0.00153 2.16338 A4 2.26962 0.00000 0.00028 0.00001 0.00028 2.26991 A5 1.80214 0.00000 0.00006 -0.00014 -0.00007 1.80207 A6 2.21142 0.00000 -0.00033 0.00013 -0.00021 2.21120 A7 1.93602 0.00000 -0.00010 0.00010 0.00001 1.93603 A8 1.96245 0.00002 0.00015 -0.00019 -0.00006 1.96239 A9 2.06263 0.00014 0.00029 0.00077 0.00101 2.06364 A10 2.25810 -0.00015 -0.00035 -0.00059 -0.00099 2.25711 A11 1.80181 -0.00003 -0.00007 0.00001 -0.00004 1.80177 A12 2.21263 0.00002 0.00037 -0.00022 0.00013 2.21276 A13 2.26874 0.00001 -0.00028 0.00021 -0.00009 2.26865 A14 1.92473 0.00000 -0.00040 -0.00020 -0.00061 1.92412 A15 1.92334 -0.00003 0.00020 0.00008 0.00029 1.92363 A16 1.92316 -0.00002 0.00000 -0.00011 -0.00011 1.92305 A17 1.90846 0.00004 0.00065 0.00040 0.00106 1.90952 A18 1.91322 -0.00004 -0.00062 -0.00055 -0.00117 1.91205 A19 1.87011 0.00006 0.00019 0.00039 0.00058 1.87069 A20 2.09946 0.00023 0.00002 0.00052 0.00054 2.10000 A21 2.08398 -0.00025 -0.00059 -0.00008 -0.00067 2.08331 A22 2.09975 0.00002 0.00057 -0.00044 0.00013 2.09987 A23 2.08044 -0.00004 -0.00022 0.00017 -0.00004 2.08040 A24 2.09767 0.00004 0.00001 0.00011 0.00013 2.09780 A25 2.10507 -0.00001 0.00020 -0.00029 -0.00008 2.10499 A26 2.08608 0.00004 -0.00022 0.00031 0.00009 2.08617 A27 2.08744 -0.00006 -0.00017 -0.00011 -0.00027 2.08717 A28 2.10966 0.00002 0.00039 -0.00021 0.00019 2.10985 A29 2.11187 -0.00006 -0.00027 -0.00010 -0.00037 2.11150 A30 2.07426 0.00009 0.00019 0.00040 0.00059 2.07484 A31 2.09706 -0.00003 0.00009 -0.00030 -0.00021 2.09685 A32 2.10742 -0.00007 -0.00018 -0.00020 -0.00039 2.10703 A33 2.07790 0.00013 0.00031 0.00064 0.00095 2.07885 A34 2.09787 -0.00006 -0.00013 -0.00044 -0.00057 2.09730 A35 2.08082 0.00011 0.00033 0.00026 0.00059 2.08141 A36 2.10079 0.00001 0.00007 0.00009 0.00017 2.10096 A37 2.10158 -0.00012 -0.00041 -0.00035 -0.00076 2.10082 D1 3.14035 0.00000 0.00004 -0.00110 -0.00106 3.13929 D2 0.00090 -0.00007 -0.00051 -0.00095 -0.00146 -0.00057 D3 -0.00134 0.00000 0.00042 -0.00182 -0.00140 -0.00274 D4 -3.14080 -0.00007 -0.00014 -0.00166 -0.00180 3.14058 D5 0.00028 0.00004 -0.00088 0.00065 -0.00022 0.00005 D6 -3.14122 0.00004 -0.00124 0.00135 0.00011 -3.14111 D7 3.08360 0.00003 0.01198 0.00777 0.01974 3.10335 D8 -1.09096 0.00006 0.01266 0.00820 0.02086 -1.07011 D9 0.96917 0.00009 0.01302 0.00866 0.02167 0.99084 D10 -0.05810 0.00002 0.01240 0.00696 0.01936 -0.03874 D11 2.05051 0.00005 0.01308 0.00739 0.02047 2.07098 D12 -2.17254 0.00009 0.01344 0.00785 0.02128 -2.15125 D13 -0.00169 0.00007 0.00167 0.00087 0.00254 0.00085 D14 3.13977 0.00003 0.00071 0.00111 0.00183 -3.14158 D15 -3.14124 0.00001 0.00113 0.00102 0.00215 -3.13909 D16 0.00022 -0.00004 0.00018 0.00126 0.00145 0.00167 D17 -0.00155 0.00002 0.00216 -0.00003 0.00213 0.00058 D18 3.13704 0.00000 -0.00271 -0.00112 -0.00380 3.13324 D19 0.00198 -0.00006 -0.00231 -0.00056 -0.00286 -0.00088 D20 -3.13947 -0.00001 -0.00131 -0.00082 -0.00213 3.14158 D21 -3.13619 -0.00004 0.00318 0.00068 0.00388 -3.13231 D22 0.00554 0.00001 0.00418 0.00043 0.00462 0.01016 D23 3.11141 0.00004 -0.00950 0.00070 -0.00880 3.10261 D24 -0.03105 0.00005 -0.01023 0.00245 -0.00778 -0.03883 D25 -0.03377 0.00002 -0.01527 -0.00061 -0.01588 -0.04965 D26 3.10695 0.00003 -0.01600 0.00114 -0.01486 3.09209 D27 3.13956 0.00003 -0.00052 0.00196 0.00145 3.14101 D28 -0.00056 0.00003 0.00006 0.00234 0.00240 0.00184 D29 -0.00116 0.00002 0.00023 0.00019 0.00042 -0.00074 D30 -3.14128 0.00002 0.00080 0.00057 0.00137 -3.13991 D31 -3.14045 -0.00002 0.00038 -0.00191 -0.00152 3.14121 D32 0.00258 -0.00002 0.00078 -0.00164 -0.00085 0.00173 D33 0.00027 -0.00002 -0.00035 -0.00015 -0.00050 -0.00023 D34 -3.13988 -0.00002 0.00005 0.00012 0.00017 -3.13971 D35 0.00103 -0.00001 0.00008 -0.00016 -0.00008 0.00095 D36 -3.14093 -0.00001 -0.00023 -0.00003 -0.00025 -3.14118 D37 3.14115 -0.00001 -0.00050 -0.00054 -0.00104 3.14011 D38 -0.00081 -0.00001 -0.00080 -0.00041 -0.00121 -0.00202 D39 0.00077 0.00000 0.00016 0.00008 0.00024 0.00101 D40 -3.14109 0.00000 -0.00012 0.00003 -0.00009 -3.14118 D41 3.14091 0.00000 -0.00024 -0.00020 -0.00044 3.14047 D42 -0.00096 0.00000 -0.00052 -0.00024 -0.00076 -0.00172 D43 -0.00001 -0.00001 -0.00026 0.00009 -0.00018 -0.00018 D44 3.14135 0.00000 0.00021 -0.00010 0.00011 3.14146 D45 -3.14123 -0.00001 0.00005 -0.00005 0.00000 -3.14123 D46 0.00013 0.00000 0.00051 -0.00023 0.00028 0.00041 D47 -0.00091 0.00001 0.00014 -0.00004 0.00010 -0.00081 D48 3.14092 0.00000 -0.00033 0.00014 -0.00019 3.14073 D49 3.14096 0.00001 0.00042 0.00000 0.00042 3.14139 D50 -0.00040 0.00001 -0.00005 0.00019 0.00014 -0.00026 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.033463 0.001800 NO RMS Displacement 0.008174 0.001200 NO Predicted change in Energy=-4.155330D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.186241 1.022606 0.017928 2 6 0 2.459763 -0.407758 0.324468 3 8 0 3.498305 -0.972544 0.493313 4 7 0 0.925706 1.217340 -0.089479 5 7 0 0.217698 0.029281 0.114996 6 6 0 1.045446 -1.036128 0.377625 7 8 0 0.777109 -2.186088 0.598148 8 6 0 3.206529 2.088444 -0.144231 9 1 0 2.727805 3.032425 -0.402620 10 1 0 3.775212 2.210941 0.781278 11 1 0 3.918317 1.813160 -0.926480 12 6 0 -1.198342 0.070651 0.041210 13 6 0 -1.945845 -1.097494 0.191974 14 6 0 -1.835876 1.289939 -0.183616 15 6 0 -3.330758 -1.030025 0.116222 16 1 0 -1.450130 -2.040611 0.367591 17 6 0 -3.220132 1.334221 -0.256827 18 1 0 -1.245296 2.187177 -0.300423 19 6 0 -3.976060 0.178409 -0.107485 20 1 0 -3.906480 -1.940712 0.234484 21 1 0 -3.708749 2.285772 -0.432255 22 1 0 -5.057226 0.219773 -0.164937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488195 0.000000 3 O 2.434775 1.194178 0.000000 4 N 1.280002 2.272802 3.428339 0.000000 5 N 2.207097 2.293848 3.450965 1.398059 0.000000 6 C 2.381005 1.548537 2.456409 2.304483 1.374496 7 O 3.552186 2.463470 2.981373 3.475376 2.335431 8 C 1.484349 2.647331 3.140262 2.442125 3.638745 9 H 2.123563 3.526381 4.175661 2.576849 3.948093 10 H 2.125952 2.965917 3.208454 3.140883 4.226048 11 H 2.125316 2.936788 3.154738 3.164063 4.238098 12 C 3.515987 3.700114 4.832302 2.417344 1.418564 13 C 4.647499 4.461241 5.453914 3.699118 2.440587 14 C 4.036027 4.646810 5.833571 2.764139 2.428085 15 C 5.887295 5.827583 6.839708 4.817722 3.703197 16 H 4.767469 4.237374 5.063949 4.058048 2.670189 17 C 5.422312 5.969389 7.142918 4.150860 3.695916 18 H 3.637721 4.566359 5.754616 2.387117 2.639969 19 C 6.221121 6.476881 7.586289 5.010689 4.202302 20 H 6.778598 6.548824 7.472294 5.781718 4.572088 21 H 6.045590 6.773350 7.963349 4.768355 4.561603 22 H 7.290116 7.558997 8.663257 6.065996 5.285780 6 7 8 9 10 6 C 0.000000 7 O 1.201267 0.000000 8 C 3.834784 4.972407 0.000000 9 H 4.471268 5.660356 1.089514 0.000000 10 H 4.261222 5.325037 1.093148 1.781435 0.000000 11 H 4.251179 5.309017 1.092857 1.782794 1.759303 12 C 2.524425 3.050485 4.848584 4.937987 5.464868 13 C 2.997674 2.960489 6.067140 6.265203 6.635021 14 C 3.745344 4.418328 5.105390 4.889929 5.767458 15 C 4.384009 4.294568 7.247676 7.312926 7.838429 16 H 2.690165 2.243862 6.244640 6.616953 6.749150 17 C 4.921000 5.394581 6.471747 6.187335 7.126089 18 H 4.012100 4.901326 4.455658 4.063302 5.135771 19 C 5.189022 5.355500 7.432306 7.292072 8.062462 20 H 5.035904 4.704091 8.183668 8.315752 8.748919 21 H 5.856048 6.417336 6.924086 6.479783 7.582080 22 H 6.254140 6.356881 8.472426 8.280955 9.103408 11 12 13 14 15 11 H 0.000000 12 C 5.491171 0.000000 13 C 6.641629 1.395010 0.000000 14 C 5.825491 1.394153 2.419298 0.000000 15 C 7.856209 2.400898 1.388624 2.776114 0.000000 16 H 6.733973 2.151128 1.079835 3.397823 2.149705 17 C 7.185769 2.402722 2.781810 1.386898 2.396051 18 H 5.214857 2.144435 3.394449 1.080492 3.856570 19 C 8.103354 2.783781 2.416481 2.412816 1.388082 20 H 8.755960 3.378897 2.134693 3.859963 1.083878 21 H 7.657659 3.381283 3.865746 2.135686 3.382044 22 H 9.147633 3.867263 3.397539 3.394510 2.149823 16 17 18 19 20 16 H 0.000000 17 C 3.861644 0.000000 18 H 4.285136 2.151607 0.000000 19 C 3.395596 1.389111 3.395504 0.000000 20 H 2.461981 3.381958 4.940393 2.147663 0.000000 21 H 4.945575 1.083961 2.468947 2.148933 4.283317 22 H 4.289996 2.150663 4.291834 1.083481 2.480211 21 22 21 H 0.000000 22 H 2.481573 0.000000 Stoichiometry C10H8N2O2 Framework group C1[X(C10H8N2O2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.241392 0.894873 -0.012744 2 6 0 2.470861 -0.575357 0.009399 3 8 0 3.492468 -1.193628 0.020459 4 7 0 0.986134 1.145181 -0.021579 5 7 0 0.240987 -0.037667 -0.007569 6 6 0 1.036323 -1.158501 0.012681 7 8 0 0.732293 -2.320551 0.028442 8 6 0 3.295251 1.940135 -0.022886 9 1 0 2.843768 2.930155 -0.078250 10 1 0 3.906064 1.869491 0.880933 11 1 0 3.962730 1.794324 -0.875849 12 6 0 -1.174168 0.060580 -0.004431 13 6 0 -1.960180 -1.091435 -0.037544 14 6 0 -1.771984 1.319532 0.031878 15 6 0 -3.343314 -0.968158 -0.032981 16 1 0 -1.495121 -2.065633 -0.064069 17 6 0 -3.155268 1.419547 0.034597 18 1 0 -1.151893 2.204061 0.055535 19 6 0 -3.949266 0.280167 0.002783 20 1 0 -3.949040 -1.866624 -0.058420 21 1 0 -3.612901 2.401771 0.062534 22 1 0 -5.029417 0.364989 0.005899 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6369323 0.4451572 0.3507929 Standard basis: 6-311G(d,p) (5D, 7F) There are 300 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 300 basis functions, 512 primitive gaussians, 314 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 823.0280829532 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 823.0165720871 Hartrees. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T NBF= 300 NBsUse= 300 1.00D-06 NBFU= 300 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -645.732090882 A.U. after 13 cycles Convg = 0.5859D-08 -V/T = 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071232 -0.000001753 0.000051135 2 6 -0.000155795 0.000090413 -0.000058822 3 8 0.000085045 -0.000026465 0.000033803 4 7 -0.000218907 -0.000284053 0.000048851 5 7 0.000071475 0.000459853 -0.000036762 6 6 0.000080494 -0.000180934 0.000027468 7 8 0.000005480 0.000009973 0.000000000 8 6 0.000017292 -0.000006940 0.000005900 9 1 0.000009608 0.000000933 0.000022171 10 1 0.000012184 -0.000048876 -0.000010796 11 1 -0.000010715 0.000033241 -0.000040102 12 6 -0.000010792 -0.000040821 -0.000076675 13 6 -0.000046268 -0.000017982 0.000051545 14 6 0.000025438 -0.000055283 -0.000045401 15 6 0.000057974 0.000004023 0.000006864 16 1 -0.000022138 0.000003597 0.000001641 17 6 0.000011317 0.000032617 0.000006117 18 1 0.000033739 0.000012714 0.000016989 19 6 -0.000002852 0.000006170 0.000001054 20 1 -0.000005493 0.000007229 0.000005241 21 1 -0.000003384 -0.000004735 0.000004454 22 1 -0.000004933 0.000007081 -0.000014674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459853 RMS 0.000084740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000294911 RMS 0.000044157 Search for a local minimum. Step number 11 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -5.83D-06 DEPred=-4.16D-06 R= 1.40D+00 SS= 1.41D+00 RLast= 5.73D-02 DXNew= 1.9735D+00 1.7177D-01 Trust test= 1.40D+00 RLast= 5.73D-02 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00112 0.00587 0.00870 0.01267 0.01618 Eigenvalues --- 0.01663 0.02066 0.02185 0.02210 0.02216 Eigenvalues --- 0.02226 0.02233 0.02242 0.02259 0.02277 Eigenvalues --- 0.03270 0.05185 0.07375 0.07517 0.15764 Eigenvalues --- 0.15811 0.15996 0.16001 0.16004 0.16026 Eigenvalues --- 0.16046 0.16182 0.21796 0.22054 0.22821 Eigenvalues --- 0.23845 0.24168 0.24981 0.25074 0.25389 Eigenvalues --- 0.26357 0.26944 0.32731 0.33731 0.34372 Eigenvalues --- 0.34614 0.34782 0.35404 0.35539 0.35548 Eigenvalues --- 0.35562 0.35925 0.41450 0.42297 0.43850 Eigenvalues --- 0.44800 0.45305 0.46954 0.47329 0.47917 Eigenvalues --- 0.48410 0.62757 0.69047 1.05256 1.07359 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.41046530D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31369 -0.16315 -0.13831 -0.05153 0.03930 Iteration 1 RMS(Cart)= 0.00441451 RMS(Int)= 0.00002350 Iteration 2 RMS(Cart)= 0.00002431 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81228 -0.00006 -0.00034 -0.00020 -0.00053 2.81175 R2 2.41885 0.00005 0.00038 0.00005 0.00043 2.41929 R3 2.80501 0.00001 0.00009 0.00011 0.00020 2.80521 R4 2.25667 0.00009 0.00004 0.00009 0.00013 2.25680 R5 2.92631 -0.00002 0.00023 0.00002 0.00025 2.92656 R6 2.64195 -0.00029 -0.00032 -0.00068 -0.00100 2.64095 R7 2.59742 0.00015 0.00006 0.00038 0.00043 2.59786 R8 2.68070 -0.00004 -0.00022 0.00020 -0.00002 2.68068 R9 2.27007 -0.00001 -0.00006 -0.00010 -0.00016 2.26990 R10 2.05888 0.00000 0.00005 -0.00003 0.00002 2.05890 R11 2.06575 -0.00001 -0.00015 -0.00003 -0.00018 2.06557 R12 2.06520 0.00001 0.00009 0.00003 0.00012 2.06532 R13 2.63619 0.00002 -0.00006 -0.00009 -0.00015 2.63604 R14 2.63457 -0.00006 -0.00019 0.00002 -0.00017 2.63440 R15 2.62412 -0.00004 0.00016 -0.00015 0.00002 2.62414 R16 2.04059 -0.00001 -0.00009 0.00007 -0.00002 2.04057 R17 2.62086 -0.00001 0.00008 -0.00008 0.00000 2.62086 R18 2.04183 0.00003 0.00017 -0.00002 0.00015 2.04198 R19 2.62310 0.00002 0.00011 -0.00005 0.00005 2.62315 R20 2.04823 0.00000 -0.00008 0.00002 -0.00006 2.04817 R21 2.62504 0.00000 -0.00006 0.00009 0.00002 2.62506 R22 2.04839 -0.00001 -0.00001 -0.00003 -0.00004 2.04835 R23 2.04748 0.00001 0.00005 0.00001 0.00006 2.04755 A1 1.92251 -0.00003 0.00004 -0.00011 -0.00007 1.92244 A2 2.19730 -0.00001 0.00065 0.00012 0.00076 2.19806 A3 2.16338 0.00004 -0.00068 -0.00001 -0.00069 2.16268 A4 2.26991 -0.00003 0.00014 -0.00008 0.00006 2.26997 A5 1.80207 0.00002 0.00002 0.00010 0.00012 1.80220 A6 2.21120 0.00001 -0.00016 -0.00002 -0.00018 2.21102 A7 1.93603 0.00005 -0.00009 0.00017 0.00008 1.93611 A8 1.96239 0.00003 0.00013 0.00007 0.00021 1.96260 A9 2.06364 -0.00006 0.00052 0.00002 0.00055 2.06419 A10 2.25711 0.00003 -0.00070 -0.00008 -0.00077 2.25634 A11 1.80177 -0.00007 -0.00012 -0.00023 -0.00035 1.80143 A12 2.21276 0.00003 0.00029 0.00023 0.00052 2.21328 A13 2.26865 0.00004 -0.00017 0.00000 -0.00017 2.26848 A14 1.92412 0.00001 -0.00019 -0.00012 -0.00031 1.92382 A15 1.92363 -0.00004 0.00009 -0.00007 0.00001 1.92364 A16 1.92305 0.00003 -0.00012 0.00034 0.00022 1.92326 A17 1.90952 0.00001 0.00041 0.00008 0.00049 1.91001 A18 1.91205 -0.00002 -0.00050 -0.00023 -0.00073 1.91132 A19 1.87069 0.00000 0.00034 -0.00001 0.00033 1.87102 A20 2.10000 0.00012 0.00030 -0.00007 0.00023 2.10023 A21 2.08331 -0.00014 -0.00064 0.00009 -0.00054 2.08277 A22 2.09987 0.00002 0.00034 -0.00002 0.00031 2.10019 A23 2.08040 -0.00003 -0.00014 0.00000 -0.00014 2.08025 A24 2.09780 0.00003 0.00010 0.00006 0.00016 2.09796 A25 2.10499 0.00000 0.00005 -0.00006 -0.00002 2.10497 A26 2.08617 0.00001 -0.00007 0.00006 -0.00001 2.08615 A27 2.08717 -0.00003 -0.00020 -0.00005 -0.00025 2.08692 A28 2.10985 0.00002 0.00026 0.00000 0.00026 2.11011 A29 2.11150 0.00001 -0.00027 0.00007 -0.00021 2.11129 A30 2.07484 0.00000 0.00033 -0.00002 0.00031 2.07515 A31 2.09685 -0.00001 -0.00006 -0.00005 -0.00010 2.09674 A32 2.10703 -0.00002 -0.00024 -0.00008 -0.00032 2.10671 A33 2.07885 0.00002 0.00051 0.00004 0.00055 2.07941 A34 2.09730 0.00000 -0.00026 0.00003 -0.00023 2.09707 A35 2.08141 0.00000 0.00039 -0.00002 0.00037 2.08177 A36 2.10096 0.00000 0.00009 -0.00008 0.00001 2.10097 A37 2.10082 0.00000 -0.00048 0.00011 -0.00038 2.10044 D1 3.13929 0.00001 -0.00087 0.00125 0.00038 3.13968 D2 -0.00057 -0.00001 -0.00113 0.00087 -0.00026 -0.00082 D3 -0.00274 0.00001 -0.00109 0.00157 0.00047 -0.00227 D4 3.14058 -0.00001 -0.00135 0.00118 -0.00017 3.14041 D5 0.00005 0.00000 0.00008 -0.00062 -0.00054 -0.00049 D6 -3.14111 0.00000 0.00031 -0.00093 -0.00063 3.14145 D7 3.10335 0.00003 0.00684 0.00389 0.01073 3.11408 D8 -1.07011 0.00003 0.00728 0.00387 0.01115 -1.05896 D9 0.99084 0.00004 0.00768 0.00403 0.01170 1.00254 D10 -0.03874 0.00004 0.00658 0.00425 0.01083 -0.02792 D11 2.07098 0.00004 0.00702 0.00423 0.01125 2.08224 D12 -2.15125 0.00004 0.00741 0.00439 0.01180 -2.13945 D13 0.00085 0.00002 0.00171 -0.00077 0.00094 0.00178 D14 -3.14158 0.00000 0.00150 -0.00064 0.00085 -3.14073 D15 -3.13909 0.00000 0.00146 -0.00113 0.00032 -3.13877 D16 0.00167 -0.00002 0.00125 -0.00101 0.00024 0.00191 D17 0.00058 0.00001 0.00119 0.00007 0.00126 0.00184 D18 3.13324 0.00002 -0.00101 0.00116 0.00014 3.13338 D19 -0.00088 -0.00002 -0.00180 0.00047 -0.00132 -0.00221 D20 3.14158 0.00000 -0.00158 0.00034 -0.00124 3.14035 D21 -3.13231 -0.00003 0.00071 -0.00076 -0.00005 -3.13236 D22 0.01016 -0.00001 0.00093 -0.00089 0.00004 0.01020 D23 3.10261 0.00005 -0.00136 0.00501 0.00365 3.10626 D24 -0.03883 0.00003 -0.00147 0.00517 0.00370 -0.03513 D25 -0.04965 0.00005 -0.00399 0.00631 0.00232 -0.04733 D26 3.09209 0.00004 -0.00410 0.00647 0.00237 3.09446 D27 3.14101 0.00000 0.00049 -0.00005 0.00044 3.14145 D28 0.00184 0.00000 0.00068 0.00010 0.00077 0.00261 D29 -0.00074 0.00001 0.00060 -0.00021 0.00039 -0.00035 D30 -3.13991 0.00001 0.00079 -0.00007 0.00072 -3.13919 D31 3.14121 0.00000 -0.00039 0.00012 -0.00027 3.14094 D32 0.00173 0.00000 -0.00027 -0.00027 -0.00054 0.00119 D33 -0.00023 -0.00001 -0.00050 0.00028 -0.00022 -0.00045 D34 -3.13971 -0.00001 -0.00037 -0.00011 -0.00049 -3.14020 D35 0.00095 0.00000 -0.00024 0.00010 -0.00014 0.00081 D36 -3.14118 0.00000 -0.00032 0.00017 -0.00015 -3.14133 D37 3.14011 0.00000 -0.00043 -0.00005 -0.00048 3.13963 D38 -0.00202 0.00000 -0.00051 0.00002 -0.00049 -0.00251 D39 0.00101 0.00000 0.00004 -0.00023 -0.00020 0.00082 D40 -3.14118 0.00000 -0.00012 -0.00007 -0.00019 -3.14137 D41 3.14047 0.00001 -0.00009 0.00016 0.00007 3.14054 D42 -0.00172 0.00001 -0.00024 0.00032 0.00008 -0.00164 D43 -0.00018 -0.00001 -0.00021 -0.00005 -0.00027 -0.00045 D44 3.14146 -0.00001 0.00018 -0.00029 -0.00012 3.14134 D45 -3.14123 -0.00001 -0.00013 -0.00012 -0.00026 -3.14149 D46 0.00041 -0.00001 0.00025 -0.00036 -0.00011 0.00030 D47 -0.00081 0.00001 0.00032 0.00012 0.00044 -0.00037 D48 3.14073 0.00001 -0.00007 0.00036 0.00029 3.14102 D49 3.14139 0.00001 0.00047 -0.00004 0.00043 -3.14137 D50 -0.00026 0.00001 0.00008 0.00020 0.00028 0.00003 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.025634 0.001800 NO RMS Displacement 0.004415 0.001200 NO Predicted change in Energy=-1.909512D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.186455 1.022311 0.018865 2 6 0 2.459716 -0.408191 0.323615 3 8 0 3.498193 -0.973405 0.491908 4 7 0 0.925693 1.217371 -0.088003 5 7 0 0.217787 0.029535 0.114493 6 6 0 1.045223 -1.036489 0.376817 7 8 0 0.776217 -2.186281 0.596933 8 6 0 3.206174 2.088940 -0.142618 9 1 0 2.725684 3.035228 -0.389055 10 1 0 3.782743 2.202944 0.778976 11 1 0 3.910923 1.820512 -0.933663 12 6 0 -1.198271 0.070469 0.040990 13 6 0 -1.945726 -1.097283 0.194288 14 6 0 -1.835393 1.289426 -0.186235 15 6 0 -3.330629 -1.029823 0.118150 16 1 0 -1.450188 -2.040007 0.372430 17 6 0 -3.219633 1.333952 -0.259618 18 1 0 -1.244290 2.186224 -0.304479 19 6 0 -3.975519 0.178363 -0.108247 20 1 0 -3.906738 -1.939995 0.238189 21 1 0 -3.708503 2.285039 -0.436731 22 1 0 -5.056687 0.219938 -0.166123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487912 0.000000 3 O 2.434607 1.194246 0.000000 4 N 1.280231 2.272688 3.428346 0.000000 5 N 2.206899 2.293814 3.450999 1.397530 0.000000 6 C 2.381007 1.548670 2.456479 2.304394 1.374726 7 O 3.552182 2.463834 2.981820 3.475102 2.335473 8 C 1.484453 2.647685 3.140997 2.441968 3.638367 9 H 2.123441 3.526439 4.176363 2.575888 3.946808 10 H 2.125982 2.962394 3.201964 3.144160 4.227784 11 H 2.125612 2.941745 3.163633 3.160778 4.236211 12 C 3.516086 3.699981 4.832160 2.417281 1.418555 13 C 4.647405 4.460885 5.453455 3.698967 2.440671 14 C 4.035923 4.646484 5.833303 2.763772 2.427614 15 C 5.887217 5.827241 6.839275 4.817536 3.703175 16 H 4.767386 4.237046 5.063436 4.057995 2.670520 17 C 5.422219 5.969106 7.142680 4.150514 3.695581 18 H 3.637204 4.565649 5.754010 2.386286 2.639036 19 C 6.220798 6.476326 7.585719 5.010172 4.201854 20 H 6.778669 6.548699 7.472059 5.781673 4.572314 21 H 6.045873 6.773370 7.963435 4.768364 4.561458 22 H 7.289796 7.558486 8.662739 6.065463 5.285364 6 7 8 9 10 6 C 0.000000 7 O 1.201182 0.000000 8 C 3.835079 4.972841 0.000000 9 H 4.470949 5.660101 1.089523 0.000000 10 H 4.260243 5.323310 1.093053 1.781676 0.000000 11 H 4.253475 5.312579 1.092922 1.782392 1.759493 12 C 2.524163 3.049687 4.848409 4.936816 5.468325 13 C 2.997130 2.959225 6.066926 6.264184 6.636921 14 C 3.744977 4.417510 5.104755 4.887984 5.773180 15 C 4.383495 4.293345 7.247377 7.311690 7.841399 16 H 2.689636 2.242471 6.244612 6.616326 6.749183 17 C 4.920674 5.393750 6.471065 6.185295 7.132117 18 H 4.011472 4.900387 4.454468 4.060622 5.142491 19 C 5.188352 5.354233 7.431568 7.290175 8.067015 20 H 5.035619 4.703129 8.183571 8.314763 8.751258 21 H 5.855964 6.416687 6.923706 6.477948 7.589694 22 H 6.253535 6.355700 8.471635 8.278940 9.108296 11 12 13 14 15 11 H 0.000000 12 C 5.487846 0.000000 13 C 6.639739 1.394932 0.000000 14 C 5.819008 1.394063 2.419370 0.000000 15 C 7.853075 2.400739 1.388634 2.776202 0.000000 16 H 6.734314 2.151144 1.079824 3.397883 2.149694 17 C 7.178851 2.402636 2.782045 1.386898 2.396344 18 H 5.206326 2.144268 3.394437 1.080570 3.856732 19 C 8.097773 2.783347 2.416373 2.412609 1.388111 20 H 8.753883 3.378853 2.134867 3.860021 1.083847 21 H 7.649730 3.381391 3.865963 2.136009 3.382158 22 H 9.141607 3.866861 3.397506 3.394252 2.149882 16 17 18 19 20 16 H 0.000000 17 C 3.861867 0.000000 18 H 4.285047 2.151827 0.000000 19 C 3.395513 1.389124 3.395530 0.000000 20 H 2.462247 3.382108 4.940526 2.147600 0.000000 21 H 4.945781 1.083941 2.469737 2.148786 4.283191 22 H 4.290015 2.150474 4.291829 1.083514 2.480153 21 22 21 H 0.000000 22 H 2.481022 0.000000 Stoichiometry C10H8N2O2 Framework group C1[X(C10H8N2O2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.241643 0.894471 -0.011728 2 6 0 2.470766 -0.575555 0.008457 3 8 0 3.492266 -1.194147 0.018757 4 7 0 0.986194 1.145014 -0.019848 5 7 0 0.241071 -0.037246 -0.007829 6 6 0 1.036054 -1.158623 0.011836 7 8 0 0.731340 -2.320412 0.027147 8 6 0 3.294997 1.940397 -0.020983 9 1 0 2.842339 2.930505 -0.063959 10 1 0 3.913250 1.861795 0.876987 11 1 0 3.955297 1.803278 -0.881030 12 6 0 -1.174106 0.060528 -0.004386 13 6 0 -1.959960 -1.091570 -0.035021 14 6 0 -1.771614 1.319590 0.029675 15 6 0 -3.343098 -0.968223 -0.030730 16 1 0 -1.494964 -2.065848 -0.059132 17 6 0 -3.154879 1.419884 0.032376 18 1 0 -1.151071 2.203934 0.051876 19 6 0 -3.948750 0.280349 0.002515 20 1 0 -3.949123 -1.866498 -0.054374 21 1 0 -3.612846 2.401974 0.058731 22 1 0 -5.028913 0.365463 0.005338 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6367985 0.4452423 0.3508327 Standard basis: 6-311G(d,p) (5D, 7F) There are 300 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 300 basis functions, 512 primitive gaussians, 314 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 823.0562428367 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 823.0447325094 Hartrees. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T NBF= 300 NBsUse= 300 1.00D-06 NBFU= 300 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -645.732093503 A.U. after 10 cycles Convg = 0.9857D-08 -V/T = 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157973 0.000213268 -0.000034635 2 6 -0.000053058 -0.000076162 0.000023738 3 8 0.000034148 0.000006949 0.000014968 4 7 0.000070087 -0.000208156 0.000018896 5 7 -0.000002094 0.000064158 0.000117452 6 6 0.000085649 0.000063893 -0.000078348 7 8 0.000057622 -0.000060018 0.000014016 8 6 -0.000014063 -0.000071555 -0.000042391 9 1 0.000006964 -0.000001167 0.000040125 10 1 0.000039913 -0.000029173 0.000005628 11 1 0.000000521 0.000004974 0.000004206 12 6 0.000078382 0.000069366 -0.000084789 13 6 -0.000114412 -0.000073828 0.000080094 14 6 -0.000029774 0.000063083 -0.000063338 15 6 0.000064751 0.000107464 -0.000022540 16 1 -0.000019897 0.000007643 -0.000030079 17 6 0.000031760 -0.000060091 0.000017009 18 1 -0.000026066 -0.000019939 0.000012886 19 6 -0.000092767 0.000013034 0.000004432 20 1 0.000003285 -0.000016000 0.000013187 21 1 0.000029071 0.000018273 -0.000006078 22 1 0.000007951 -0.000016012 -0.000004438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213268 RMS 0.000064110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000204525 RMS 0.000045768 Search for a local minimum. Step number 12 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -2.62D-06 DEPred=-1.91D-06 R= 1.37D+00 SS= 1.41D+00 RLast= 2.86D-02 DXNew= 1.9735D+00 8.5692D-02 Trust test= 1.37D+00 RLast= 2.86D-02 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00102 0.00292 0.00873 0.01275 0.01639 Eigenvalues --- 0.01670 0.02074 0.02182 0.02216 0.02222 Eigenvalues --- 0.02230 0.02233 0.02244 0.02259 0.02295 Eigenvalues --- 0.03279 0.05258 0.07429 0.07553 0.15738 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16029 Eigenvalues --- 0.16175 0.16299 0.21949 0.22257 0.22724 Eigenvalues --- 0.23851 0.24903 0.25029 0.25337 0.25710 Eigenvalues --- 0.26554 0.29759 0.32946 0.33844 0.34416 Eigenvalues --- 0.34624 0.34783 0.35527 0.35542 0.35560 Eigenvalues --- 0.35628 0.36205 0.41975 0.42298 0.43493 Eigenvalues --- 0.44872 0.45943 0.46953 0.47317 0.48092 Eigenvalues --- 0.49794 0.60093 0.72437 1.05321 1.07258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.60765381D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.99377 -1.02560 -0.10062 0.11284 0.01961 Iteration 1 RMS(Cart)= 0.00844748 RMS(Int)= 0.00004236 Iteration 2 RMS(Cart)= 0.00004653 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81175 0.00002 -0.00045 -0.00001 -0.00046 2.81129 R2 2.41929 -0.00013 0.00030 -0.00007 0.00022 2.41951 R3 2.80521 -0.00004 0.00013 -0.00012 0.00001 2.80522 R4 2.25680 0.00003 0.00015 0.00000 0.00015 2.25694 R5 2.92656 -0.00005 0.00011 -0.00005 0.00007 2.92663 R6 2.64095 -0.00010 -0.00106 -0.00008 -0.00115 2.63980 R7 2.59786 0.00009 0.00056 0.00005 0.00060 2.59846 R8 2.68068 0.00007 0.00012 0.00010 0.00022 2.68090 R9 2.26990 0.00005 -0.00009 -0.00005 -0.00014 2.26977 R10 2.05890 -0.00001 0.00000 0.00001 0.00001 2.05891 R11 2.06557 0.00002 -0.00010 0.00002 -0.00008 2.06549 R12 2.06532 -0.00001 0.00007 -0.00001 0.00007 2.06539 R13 2.63604 0.00008 0.00001 0.00003 0.00005 2.63608 R14 2.63440 0.00005 -0.00009 0.00011 0.00002 2.63442 R15 2.62414 -0.00003 -0.00004 0.00005 0.00001 2.62415 R16 2.04057 -0.00002 -0.00007 0.00001 -0.00006 2.04051 R17 2.62086 -0.00002 0.00001 -0.00002 -0.00001 2.62085 R18 2.04198 -0.00003 0.00009 -0.00009 -0.00001 2.04198 R19 2.62315 -0.00002 0.00004 -0.00005 0.00000 2.62315 R20 2.04817 0.00002 -0.00004 0.00003 -0.00001 2.04816 R21 2.62506 -0.00001 -0.00002 0.00002 -0.00001 2.62506 R22 2.04835 0.00000 -0.00004 0.00001 -0.00003 2.04833 R23 2.04755 -0.00001 0.00006 -0.00003 0.00003 2.04757 A1 1.92244 -0.00003 -0.00011 -0.00006 -0.00017 1.92227 A2 2.19806 -0.00010 0.00035 -0.00009 0.00027 2.19833 A3 2.16268 0.00013 -0.00024 0.00015 -0.00009 2.16259 A4 2.26997 -0.00003 -0.00010 0.00011 0.00000 2.26997 A5 1.80220 0.00000 0.00012 -0.00004 0.00008 1.80228 A6 2.21102 0.00003 -0.00001 -0.00007 -0.00008 2.21094 A7 1.93611 0.00009 0.00020 0.00018 0.00037 1.93648 A8 1.96260 -0.00006 0.00009 -0.00018 -0.00008 1.96252 A9 2.06419 -0.00014 0.00027 0.00003 0.00031 2.06450 A10 2.25634 0.00020 -0.00039 0.00016 -0.00021 2.25613 A11 1.80143 -0.00001 -0.00030 0.00010 -0.00020 1.80123 A12 2.21328 -0.00008 0.00031 -0.00009 0.00022 2.21350 A13 2.26848 0.00009 -0.00001 -0.00001 -0.00002 2.26846 A14 1.92382 0.00001 -0.00009 -0.00005 -0.00015 1.92367 A15 1.92364 -0.00001 -0.00016 0.00018 0.00002 1.92366 A16 1.92326 0.00001 0.00022 -0.00012 0.00010 1.92336 A17 1.91001 0.00000 0.00025 0.00012 0.00037 1.91038 A18 1.91132 0.00001 -0.00047 0.00001 -0.00047 1.91085 A19 1.87102 -0.00002 0.00026 -0.00014 0.00013 1.87114 A20 2.10023 0.00011 0.00049 -0.00019 0.00030 2.10053 A21 2.08277 -0.00004 -0.00060 0.00033 -0.00027 2.08250 A22 2.10019 -0.00007 0.00011 -0.00014 -0.00003 2.10016 A23 2.08025 0.00000 -0.00012 0.00005 -0.00007 2.08018 A24 2.09796 0.00001 0.00020 -0.00005 0.00015 2.09811 A25 2.10497 -0.00001 -0.00007 0.00000 -0.00008 2.10489 A26 2.08615 0.00003 0.00011 -0.00001 0.00010 2.08625 A27 2.08692 0.00000 -0.00027 0.00016 -0.00011 2.08681 A28 2.11011 -0.00002 0.00017 -0.00015 0.00001 2.11012 A29 2.11129 0.00007 -0.00005 0.00012 0.00007 2.11136 A30 2.07515 -0.00005 0.00020 -0.00014 0.00006 2.07521 A31 2.09674 -0.00002 -0.00015 0.00002 -0.00013 2.09661 A32 2.10671 0.00004 -0.00026 0.00018 -0.00009 2.10663 A33 2.07941 -0.00005 0.00045 -0.00026 0.00020 2.07960 A34 2.09707 0.00001 -0.00019 0.00008 -0.00011 2.09695 A35 2.08177 -0.00006 0.00022 -0.00021 0.00002 2.08179 A36 2.10097 0.00001 0.00003 0.00001 0.00004 2.10101 A37 2.10044 0.00005 -0.00025 0.00020 -0.00005 2.10039 D1 3.13968 0.00000 0.00026 0.00000 0.00026 3.13993 D2 -0.00082 0.00000 -0.00034 0.00016 -0.00018 -0.00100 D3 -0.00227 0.00001 0.00017 -0.00005 0.00012 -0.00215 D4 3.14041 0.00000 -0.00043 0.00011 -0.00032 3.14010 D5 -0.00049 0.00000 -0.00034 0.00053 0.00019 -0.00030 D6 3.14145 0.00000 -0.00026 0.00058 0.00033 -3.14141 D7 3.11408 0.00003 0.00665 0.00480 0.01145 3.12553 D8 -1.05896 0.00003 0.00680 0.00504 0.01184 -1.04712 D9 1.00254 0.00001 0.00716 0.00491 0.01207 1.01461 D10 -0.02792 0.00004 0.00655 0.00474 0.01130 -0.01662 D11 2.08224 0.00003 0.00670 0.00498 0.01168 2.09392 D12 -2.13945 0.00001 0.00706 0.00485 0.01191 -2.12754 D13 0.00178 -0.00001 0.00087 -0.00078 0.00010 0.00188 D14 -3.14073 0.00000 0.00071 -0.00067 0.00004 -3.14069 D15 -3.13877 -0.00001 0.00030 -0.00062 -0.00032 -3.13909 D16 0.00191 -0.00001 0.00013 -0.00051 -0.00038 0.00153 D17 0.00184 -0.00001 0.00101 -0.00114 -0.00013 0.00172 D18 3.13338 0.00002 0.00131 0.00056 0.00187 3.13525 D19 -0.00221 0.00001 -0.00114 0.00114 0.00000 -0.00220 D20 3.14035 0.00001 -0.00097 0.00103 0.00006 3.14041 D21 -3.13236 -0.00002 -0.00149 -0.00079 -0.00227 -3.13463 D22 0.01020 -0.00002 -0.00131 -0.00090 -0.00221 0.00799 D23 3.10626 0.00003 0.00636 0.00364 0.01000 3.11627 D24 -0.03513 0.00002 0.00654 0.00332 0.00986 -0.02526 D25 -0.04733 0.00005 0.00672 0.00567 0.01239 -0.03495 D26 3.09446 0.00005 0.00690 0.00535 0.01225 3.10671 D27 3.14145 -0.00001 0.00051 -0.00012 0.00039 -3.14135 D28 0.00261 -0.00002 0.00060 -0.00088 -0.00028 0.00233 D29 -0.00035 0.00000 0.00033 0.00020 0.00053 0.00018 D30 -3.13919 -0.00001 0.00042 -0.00056 -0.00014 -3.13933 D31 3.14094 0.00001 -0.00034 0.00024 -0.00010 3.14084 D32 0.00119 0.00000 -0.00081 0.00009 -0.00072 0.00047 D33 -0.00045 0.00000 -0.00016 -0.00008 -0.00024 -0.00069 D34 -3.14020 -0.00001 -0.00063 -0.00023 -0.00085 -3.14106 D35 0.00081 0.00000 -0.00014 -0.00024 -0.00037 0.00043 D36 -3.14133 0.00000 -0.00007 -0.00015 -0.00022 -3.14155 D37 3.13963 0.00001 -0.00023 0.00052 0.00029 3.13992 D38 -0.00251 0.00001 -0.00016 0.00061 0.00045 -0.00206 D39 0.00082 0.00000 -0.00021 0.00000 -0.00021 0.00061 D40 -3.14137 0.00000 -0.00017 0.00004 -0.00013 -3.14150 D41 3.14054 0.00001 0.00027 0.00014 0.00042 3.14096 D42 -0.00164 0.00001 0.00031 0.00019 0.00050 -0.00114 D43 -0.00045 0.00000 -0.00022 0.00015 -0.00006 -0.00051 D44 3.14134 0.00000 -0.00024 0.00018 -0.00006 3.14128 D45 -3.14149 0.00000 -0.00029 0.00006 -0.00022 3.14147 D46 0.00030 0.00000 -0.00031 0.00009 -0.00022 0.00008 D47 -0.00037 0.00000 0.00039 -0.00003 0.00036 -0.00001 D48 3.14102 0.00000 0.00042 -0.00006 0.00036 3.14138 D49 -3.14137 0.00000 0.00035 -0.00007 0.00028 -3.14109 D50 0.00003 0.00000 0.00038 -0.00010 0.00027 0.00030 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.042251 0.001800 NO RMS Displacement 0.008448 0.001200 NO Predicted change in Energy=-1.513026D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.186528 1.022451 0.020880 2 6 0 2.460217 -0.409250 0.318347 3 8 0 3.499002 -0.975227 0.482685 4 7 0 0.925456 1.217786 -0.083207 5 7 0 0.217923 0.029675 0.114751 6 6 0 1.045820 -1.037908 0.370878 7 8 0 0.777007 -2.188618 0.585979 8 6 0 3.205697 2.090170 -0.136880 9 1 0 2.723648 3.039844 -0.366697 10 1 0 3.791437 2.191751 0.780322 11 1 0 3.902271 1.831549 -0.938412 12 6 0 -1.198258 0.070332 0.041249 13 6 0 -1.946206 -1.096124 0.202045 14 6 0 -1.834937 1.288118 -0.193437 15 6 0 -3.331069 -1.028529 0.125195 16 1 0 -1.451196 -2.038005 0.385829 17 6 0 -3.219155 1.332851 -0.267042 18 1 0 -1.243428 2.183977 -0.316638 19 6 0 -3.975470 0.178472 -0.108777 20 1 0 -3.907663 -1.937628 0.250855 21 1 0 -3.707771 2.282974 -0.449850 22 1 0 -5.056621 0.220112 -0.167192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487670 0.000000 3 O 2.434454 1.194324 0.000000 4 N 1.280349 2.272440 3.428217 0.000000 5 N 2.206768 2.293904 3.451186 1.396924 0.000000 6 C 2.380923 1.548706 2.456528 2.304091 1.375045 7 O 3.552049 2.463935 2.981986 3.474685 2.335692 8 C 1.484458 2.647654 3.141105 2.442014 3.638097 9 H 2.123343 3.526320 4.176531 2.575608 3.946082 10 H 2.125969 2.958170 3.194347 3.147720 4.229369 11 H 2.125712 2.946208 3.171771 3.157452 4.234421 12 C 3.516208 3.700165 4.832422 2.417085 1.418669 13 C 4.647653 4.461153 5.453775 3.698917 2.441003 14 C 4.035926 4.646648 5.833590 2.763488 2.427528 15 C 5.887383 5.827505 6.839628 4.817403 3.703410 16 H 4.767873 4.237517 5.063925 4.058157 2.671094 17 C 5.422237 5.969327 7.143034 4.150281 3.695610 18 H 3.636985 4.565635 5.754140 2.385807 2.638684 19 C 6.220879 6.476568 7.586078 5.009981 4.201982 20 H 6.778947 6.549075 7.472526 5.781632 4.572664 21 H 6.045930 6.773646 7.963861 4.768212 4.561491 22 H 7.289879 7.558750 8.663132 6.065282 5.285505 6 7 8 9 10 6 C 0.000000 7 O 1.201109 0.000000 8 C 3.835069 4.972835 0.000000 9 H 4.470702 5.659842 1.089527 0.000000 10 H 4.258726 5.320920 1.093010 1.781878 0.000000 11 H 4.255271 5.315335 1.092956 1.782130 1.759567 12 C 2.524428 3.049797 4.848329 4.936169 5.472084 13 C 2.997351 2.959196 6.067078 6.263963 6.638153 14 C 3.745345 4.417854 5.104359 4.886641 5.781077 15 C 4.383789 4.293533 7.247363 7.311170 7.844073 16 H 2.689890 2.242239 6.245134 6.616658 6.747715 17 C 4.921123 5.394228 6.470641 6.183903 7.140244 18 H 4.011717 4.900659 4.453743 4.058658 5.152984 19 C 5.188738 5.354610 7.431322 7.289181 8.072710 20 H 5.035960 4.703343 8.183726 8.314497 8.752613 21 H 5.856491 6.417267 6.923234 6.476335 7.599985 22 H 6.253952 6.356136 8.471359 8.277878 9.114454 11 12 13 14 15 11 H 0.000000 12 C 5.484251 0.000000 13 C 6.639020 1.394956 0.000000 14 C 5.810840 1.394073 2.419379 0.000000 15 C 7.850637 2.400714 1.388640 2.776110 0.000000 16 H 6.736963 2.151232 1.079792 3.397926 2.149627 17 C 7.170365 2.402711 2.782150 1.386895 2.396349 18 H 5.195096 2.144205 3.394406 1.080567 3.856638 19 C 8.091957 2.783364 2.416427 2.412543 1.388109 20 H 8.753063 3.378863 2.134906 3.859925 1.083841 21 H 7.639058 3.381512 3.866055 2.136117 3.382105 22 H 9.135275 3.866891 3.397572 3.394197 2.149912 16 17 18 19 20 16 H 0.000000 17 C 3.861941 0.000000 18 H 4.285062 2.151830 0.000000 19 C 3.395492 1.389119 3.395484 0.000000 20 H 2.462219 3.382054 4.940427 2.147513 0.000000 21 H 4.945842 1.083928 2.469926 2.148703 4.283039 22 H 4.289990 2.150451 4.291799 1.083528 2.480062 21 22 21 H 0.000000 22 H 2.480865 0.000000 Stoichiometry C10H8N2O2 Framework group C1[X(C10H8N2O2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.241679 0.894414 -0.008597 2 6 0 2.470957 -0.575410 0.005928 3 8 0 3.492601 -1.193955 0.013238 4 7 0 0.986034 1.144639 -0.014639 5 7 0 0.241146 -0.037083 -0.006077 6 6 0 1.036329 -1.158784 0.008731 7 8 0 0.731625 -2.320545 0.020138 8 6 0 3.294625 1.940780 -0.014778 9 1 0 2.841186 2.931093 -0.042006 10 1 0 3.921058 1.851556 0.876453 11 1 0 3.947023 1.814571 -0.882534 12 6 0 -1.174170 0.060349 -0.003279 13 6 0 -1.960084 -1.091935 -0.025271 14 6 0 -1.771669 1.319641 0.021599 15 6 0 -3.343214 -0.968396 -0.022276 16 1 0 -1.495288 -2.066422 -0.042408 17 6 0 -3.154919 1.420105 0.023527 18 1 0 -1.151018 2.204032 0.037965 19 6 0 -3.948816 0.280411 0.001678 20 1 0 -3.949392 -1.866709 -0.039384 21 1 0 -3.612968 2.402305 0.042839 22 1 0 -5.028986 0.365632 0.003513 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6368085 0.4452392 0.3508091 Standard basis: 6-311G(d,p) (5D, 7F) There are 300 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 300 basis functions, 512 primitive gaussians, 314 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 823.0552984211 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 823.0437884159 Hartrees. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T NBF= 300 NBsUse= 300 1.00D-06 NBFU= 300 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -645.732096287 A.U. after 13 cycles Convg = 0.7330D-08 -V/T = 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000279942 0.000270838 -0.000051225 2 6 0.000066385 -0.000175755 0.000076679 3 8 -0.000045595 0.000031167 0.000001058 4 7 0.000244754 0.000041546 0.000005699 5 7 -0.000077948 -0.000347734 0.000185118 6 6 0.000014759 0.000225592 -0.000151021 7 8 0.000049470 -0.000094224 0.000031875 8 6 -0.000029548 -0.000076130 -0.000074886 9 1 0.000009803 -0.000001839 0.000038185 10 1 0.000036431 -0.000022053 0.000006604 11 1 0.000019077 -0.000006476 0.000018840 12 6 0.000108858 0.000122335 -0.000059856 13 6 -0.000102322 -0.000047640 0.000052390 14 6 -0.000031239 0.000081402 -0.000053504 15 6 0.000047872 0.000115316 -0.000022873 16 1 0.000000089 -0.000005694 -0.000033975 17 6 0.000031935 -0.000092483 0.000025104 18 1 -0.000033919 -0.000017441 -0.000000963 19 6 -0.000100856 0.000015063 0.000000609 20 1 0.000012071 -0.000026643 0.000014051 21 1 0.000043718 0.000032909 -0.000012494 22 1 0.000016146 -0.000022055 0.000004585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347734 RMS 0.000097304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000215049 RMS 0.000049720 Search for a local minimum. Step number 13 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -2.78D-06 DEPred=-1.51D-06 R= 1.84D+00 SS= 1.41D+00 RLast= 3.67D-02 DXNew= 1.9735D+00 1.1001D-01 Trust test= 1.84D+00 RLast= 3.67D-02 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00104 0.00140 0.00874 0.01289 0.01624 Eigenvalues --- 0.01672 0.02064 0.02184 0.02216 0.02222 Eigenvalues --- 0.02233 0.02238 0.02247 0.02260 0.02309 Eigenvalues --- 0.03283 0.05387 0.07447 0.07560 0.15737 Eigenvalues --- 0.15991 0.16001 0.16004 0.16024 0.16031 Eigenvalues --- 0.16182 0.16440 0.21693 0.22208 0.22632 Eigenvalues --- 0.23850 0.24925 0.25044 0.25401 0.26075 Eigenvalues --- 0.26713 0.29140 0.33373 0.33798 0.34398 Eigenvalues --- 0.34618 0.34782 0.35524 0.35545 0.35557 Eigenvalues --- 0.35679 0.36000 0.42119 0.42298 0.44506 Eigenvalues --- 0.45309 0.46889 0.47239 0.47996 0.48157 Eigenvalues --- 0.50362 0.56619 0.73564 1.05325 1.08056 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.88315744D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.33343 -1.57277 -0.03384 0.26226 0.01092 Iteration 1 RMS(Cart)= 0.01246825 RMS(Int)= 0.00006691 Iteration 2 RMS(Cart)= 0.00007996 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81129 0.00010 -0.00027 0.00024 -0.00003 2.81126 R2 2.41951 -0.00021 0.00001 -0.00012 -0.00011 2.41940 R3 2.80522 -0.00005 -0.00008 -0.00006 -0.00013 2.80509 R4 2.25694 -0.00005 0.00014 -0.00008 0.00006 2.25700 R5 2.92663 -0.00005 -0.00010 -0.00004 -0.00014 2.92649 R6 2.63980 0.00015 -0.00112 0.00056 -0.00055 2.63925 R7 2.59846 -0.00005 0.00060 -0.00028 0.00033 2.59879 R8 2.68090 0.00001 0.00023 -0.00016 0.00006 2.68096 R9 2.26977 0.00008 -0.00012 0.00007 -0.00004 2.26972 R10 2.05891 -0.00001 -0.00001 0.00000 -0.00001 2.05889 R11 2.06549 0.00002 0.00002 -0.00004 -0.00002 2.06547 R12 2.06539 0.00000 0.00000 0.00007 0.00006 2.06545 R13 2.63608 0.00005 0.00009 0.00002 0.00011 2.63619 R14 2.63442 0.00005 0.00007 0.00001 0.00008 2.63450 R15 2.62415 -0.00003 -0.00007 0.00002 -0.00005 2.62410 R16 2.04051 0.00000 -0.00001 0.00000 -0.00001 2.04050 R17 2.62085 -0.00002 -0.00004 0.00000 -0.00005 2.62081 R18 2.04198 -0.00003 -0.00008 0.00000 -0.00007 2.04190 R19 2.62315 -0.00003 -0.00003 -0.00001 -0.00004 2.62311 R20 2.04816 0.00002 0.00004 0.00001 0.00005 2.04821 R21 2.62506 0.00000 0.00002 -0.00001 0.00001 2.62506 R22 2.04833 0.00001 -0.00001 0.00003 0.00002 2.04834 R23 2.04757 -0.00002 -0.00001 -0.00003 -0.00004 2.04753 A1 1.92227 0.00000 -0.00026 0.00012 -0.00014 1.92213 A2 2.19833 -0.00012 -0.00022 -0.00011 -0.00033 2.19799 A3 2.16259 0.00013 0.00049 -0.00001 0.00047 2.16306 A4 2.26997 -0.00001 -0.00010 0.00016 0.00006 2.27003 A5 1.80228 0.00000 0.00010 -0.00006 0.00003 1.80231 A6 2.21094 0.00001 0.00000 -0.00009 -0.00009 2.21084 A7 1.93648 0.00004 0.00049 -0.00022 0.00027 1.93676 A8 1.96252 -0.00005 -0.00016 0.00005 -0.00010 1.96242 A9 2.06450 -0.00017 -0.00002 -0.00025 -0.00028 2.06422 A10 2.25613 0.00022 0.00022 0.00020 0.00041 2.25655 A11 1.80123 0.00002 -0.00017 0.00010 -0.00006 1.80116 A12 2.21350 -0.00009 0.00011 -0.00019 -0.00008 2.21342 A13 2.26846 0.00007 0.00006 0.00008 0.00014 2.26860 A14 1.92367 0.00001 0.00005 0.00009 0.00015 1.92382 A15 1.92366 -0.00001 -0.00006 -0.00012 -0.00019 1.92348 A16 1.92336 0.00001 0.00011 0.00004 0.00016 1.92352 A17 1.91038 -0.00001 0.00008 0.00015 0.00023 1.91062 A18 1.91085 0.00001 -0.00011 -0.00005 -0.00016 1.91069 A19 1.87114 -0.00003 -0.00008 -0.00012 -0.00020 1.87095 A20 2.10053 0.00004 0.00023 -0.00008 0.00015 2.10068 A21 2.08250 0.00003 -0.00006 0.00008 0.00002 2.08252 A22 2.10016 -0.00006 -0.00017 0.00000 -0.00017 2.09999 A23 2.08018 0.00001 -0.00005 0.00004 -0.00001 2.08017 A24 2.09811 -0.00001 0.00013 -0.00007 0.00006 2.09817 A25 2.10489 -0.00001 -0.00008 0.00003 -0.00005 2.10484 A26 2.08625 0.00001 0.00012 -0.00008 0.00005 2.08630 A27 2.08681 0.00002 -0.00002 0.00011 0.00009 2.08690 A28 2.11012 -0.00002 -0.00010 -0.00003 -0.00013 2.10999 A29 2.11136 0.00006 0.00026 -0.00003 0.00023 2.11159 A30 2.07521 -0.00006 -0.00016 -0.00009 -0.00025 2.07497 A31 2.09661 0.00000 -0.00010 0.00012 0.00002 2.09663 A32 2.10663 0.00005 0.00007 0.00010 0.00017 2.10680 A33 2.07960 -0.00008 -0.00013 -0.00019 -0.00033 2.07928 A34 2.09695 0.00003 0.00006 0.00009 0.00016 2.09711 A35 2.08179 -0.00007 -0.00024 -0.00003 -0.00027 2.08152 A36 2.10101 0.00001 0.00000 0.00000 0.00000 2.10100 A37 2.10039 0.00006 0.00024 0.00003 0.00027 2.10066 D1 3.13993 0.00001 0.00054 0.00075 0.00128 3.14122 D2 -0.00100 0.00002 0.00023 0.00034 0.00057 -0.00043 D3 -0.00215 0.00001 0.00042 0.00120 0.00162 -0.00053 D4 3.14010 0.00002 0.00012 0.00079 0.00091 3.14100 D5 -0.00030 -0.00001 0.00044 -0.00037 0.00008 -0.00022 D6 -3.14141 -0.00001 0.00056 -0.00081 -0.00025 3.14152 D7 3.12553 0.00003 0.00715 0.00410 0.01125 3.13679 D8 -1.04712 0.00002 0.00725 0.00427 0.01152 -1.03560 D9 1.01461 -0.00001 0.00719 0.00407 0.01126 1.02587 D10 -0.01662 0.00003 0.00702 0.00461 0.01163 -0.00498 D11 2.09392 0.00003 0.00712 0.00478 0.01190 2.10582 D12 -2.12754 -0.00001 0.00706 0.00458 0.01164 -2.11590 D13 0.00188 -0.00002 -0.00080 -0.00019 -0.00098 0.00090 D14 -3.14069 -0.00001 -0.00066 0.00021 -0.00045 -3.14113 D15 -3.13909 -0.00001 -0.00109 -0.00057 -0.00166 -3.14075 D16 0.00153 0.00001 -0.00095 -0.00018 -0.00112 0.00040 D17 0.00172 -0.00001 -0.00106 0.00024 -0.00082 0.00090 D18 3.13525 0.00002 0.00354 0.00048 0.00403 3.13928 D19 -0.00220 0.00002 0.00112 -0.00001 0.00111 -0.00110 D20 3.14041 0.00000 0.00097 -0.00042 0.00054 3.14096 D21 -3.13463 0.00000 -0.00412 -0.00028 -0.00440 -3.13903 D22 0.00799 -0.00002 -0.00427 -0.00069 -0.00496 0.00303 D23 3.11627 0.00001 0.01493 0.00097 0.01590 3.13217 D24 -0.02526 0.00001 0.01448 0.00139 0.01587 -0.00939 D25 -0.03495 0.00004 0.02042 0.00126 0.02168 -0.01327 D26 3.10671 0.00004 0.01997 0.00168 0.02164 3.12835 D27 -3.14135 -0.00001 0.00002 -0.00005 -0.00003 -3.14139 D28 0.00233 -0.00002 -0.00122 -0.00011 -0.00132 0.00101 D29 0.00018 -0.00001 0.00047 -0.00048 0.00000 0.00017 D30 -3.13933 -0.00002 -0.00076 -0.00053 -0.00129 -3.14062 D31 3.14084 0.00001 0.00034 -0.00002 0.00032 3.14116 D32 0.00047 0.00001 -0.00061 0.00011 -0.00050 -0.00003 D33 -0.00069 0.00001 -0.00011 0.00040 0.00029 -0.00040 D34 -3.14106 0.00001 -0.00106 0.00053 -0.00053 -3.14159 D35 0.00043 0.00000 -0.00044 0.00017 -0.00026 0.00017 D36 -3.14155 0.00000 -0.00017 0.00017 0.00000 -3.14156 D37 3.13992 0.00001 0.00080 0.00023 0.00103 3.14096 D38 -0.00206 0.00001 0.00107 0.00023 0.00129 -0.00077 D39 0.00061 0.00000 -0.00030 -0.00002 -0.00032 0.00028 D40 -3.14150 0.00000 -0.00010 0.00003 -0.00007 -3.14157 D41 3.14096 0.00000 0.00066 -0.00016 0.00051 3.14147 D42 -0.00114 0.00000 0.00086 -0.00010 0.00076 -0.00038 D43 -0.00051 0.00000 0.00003 0.00020 0.00023 -0.00028 D44 3.14128 0.00000 -0.00009 0.00014 0.00005 3.14133 D45 3.14147 0.00000 -0.00023 0.00020 -0.00003 3.14144 D46 0.00008 0.00000 -0.00036 0.00015 -0.00021 -0.00013 D47 -0.00001 -0.00001 0.00034 -0.00027 0.00006 0.00005 D48 3.14138 0.00000 0.00047 -0.00022 0.00025 -3.14156 D49 -3.14109 -0.00001 0.00014 -0.00033 -0.00019 -3.14128 D50 0.00030 0.00000 0.00027 -0.00027 0.00000 0.00030 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.055797 0.001800 NO RMS Displacement 0.012469 0.001200 NO Predicted change in Energy=-1.320149D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.186093 1.023269 0.024491 2 6 0 2.460857 -0.410745 0.309480 3 8 0 3.500136 -0.977725 0.467321 4 7 0 0.924720 1.219052 -0.074266 5 7 0 0.217923 0.029611 0.116114 6 6 0 1.046840 -1.040224 0.360195 7 8 0 0.778997 -2.192831 0.566020 8 6 0 3.204971 2.091952 -0.127862 9 1 0 2.721933 3.045847 -0.337170 10 1 0 3.801234 2.177890 0.784129 11 1 0 3.892173 1.845274 -0.941209 12 6 0 -1.198261 0.070290 0.042066 13 6 0 -1.947041 -1.094078 0.214208 14 6 0 -1.834321 1.286078 -0.204601 15 6 0 -3.331824 -1.026298 0.136558 16 1 0 -1.452684 -2.034683 0.406077 17 6 0 -3.218500 1.330918 -0.278409 18 1 0 -1.242470 2.180490 -0.336053 19 6 0 -3.975667 0.178681 -0.108967 20 1 0 -3.908834 -1.933893 0.271090 21 1 0 -3.706267 2.279654 -0.470511 22 1 0 -5.056774 0.220244 -0.167815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487653 0.000000 3 O 2.434499 1.194353 0.000000 4 N 1.280291 2.272271 3.428106 0.000000 5 N 2.206681 2.293917 3.451230 1.396631 0.000000 6 C 2.380882 1.548632 2.456429 2.303909 1.375218 7 O 3.551967 2.463797 2.981748 3.474499 2.335908 8 C 1.484388 2.647351 3.140745 2.442206 3.638026 9 H 2.123380 3.526237 4.176355 2.576096 3.946291 10 H 2.125765 2.953461 3.185739 3.151276 4.231012 11 H 2.125788 2.950001 3.179146 3.154285 4.232572 12 C 3.516011 3.700278 4.832609 2.416658 1.418703 13 C 4.647789 4.461568 5.454295 3.698757 2.441182 14 C 4.035503 4.646724 5.833757 2.762931 2.427607 15 C 5.887334 5.827862 6.840135 4.817076 3.703522 16 H 4.768373 4.238197 5.064715 4.058273 2.671389 17 C 5.421810 5.969431 7.143250 4.149755 3.695681 18 H 3.636509 4.565725 5.754306 2.385290 2.638841 19 C 6.220806 6.476987 7.586633 5.009728 4.202271 20 H 6.778920 6.549383 7.472991 5.781313 4.572690 21 H 6.045116 6.773482 7.963811 4.767382 4.561369 22 H 7.289784 7.559149 8.663673 6.065035 5.285772 6 7 8 9 10 6 C 0.000000 7 O 1.201086 0.000000 8 C 3.834873 4.972543 0.000000 9 H 4.470820 5.659902 1.089519 0.000000 10 H 4.257072 5.318335 1.092997 1.782008 0.000000 11 H 4.256250 5.316943 1.092990 1.782050 1.759458 12 C 2.524862 3.050540 4.848139 4.936160 5.476092 13 C 2.997922 2.960120 6.067209 6.264368 6.638768 14 C 3.745900 4.418834 5.103899 4.886083 5.790716 15 C 4.384394 4.294658 7.247282 7.311276 7.846444 16 H 2.690479 2.242988 6.245636 6.617525 6.744802 17 C 4.921713 5.395354 6.470149 6.183298 7.150036 18 H 4.012318 4.901632 4.453192 4.057750 5.166601 19 C 5.189549 5.355978 7.431186 7.289071 8.079272 20 H 5.036396 4.704231 8.183692 8.314737 8.753006 21 H 5.856935 6.418342 6.922272 6.475074 7.612296 22 H 6.254732 6.357489 8.471206 8.277741 9.121561 11 12 13 14 15 11 H 0.000000 12 C 5.479955 0.000000 13 C 6.638613 1.395012 0.000000 14 C 5.800691 1.394115 2.419349 0.000000 15 C 7.848161 2.400735 1.388614 2.775967 0.000000 16 H 6.740678 2.151314 1.079788 3.397945 2.149569 17 C 7.159995 2.402759 2.782065 1.386870 2.396144 18 H 5.181036 2.144264 3.394407 1.080527 3.856456 19 C 8.085360 2.783620 2.416543 2.412641 1.388089 20 H 8.752569 3.378817 2.134750 3.859806 1.083867 21 H 7.625387 3.381437 3.865978 2.135903 3.382020 22 H 9.128116 3.867125 3.397620 3.394342 2.149874 16 17 18 19 20 16 H 0.000000 17 C 3.861852 0.000000 18 H 4.285164 2.151695 0.000000 19 C 3.395540 1.389123 3.395463 0.000000 20 H 2.461920 3.381938 4.940270 2.147529 0.000000 21 H 4.945761 1.083937 2.469455 2.148809 4.283105 22 H 4.289931 2.150600 4.291828 1.083505 2.480062 21 22 21 H 0.000000 22 H 2.481263 0.000000 Stoichiometry C10H8N2O2 Framework group C1[X(C10H8N2O2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.241295 0.894743 -0.003238 2 6 0 2.471141 -0.575037 0.002087 3 8 0 3.493014 -1.193298 0.004908 4 7 0 0.985570 1.144336 -0.005356 5 7 0 0.241134 -0.037351 -0.002292 6 6 0 1.036826 -1.158987 0.003329 7 8 0 0.732712 -2.320926 0.007701 8 6 0 3.294140 1.941127 -0.005627 9 1 0 2.840658 2.931747 -0.014472 10 1 0 3.929673 1.839258 0.877756 11 1 0 3.937753 1.827166 -0.881642 12 6 0 -1.174216 0.060111 -0.001187 13 6 0 -1.960327 -1.092286 -0.009489 14 6 0 -1.771760 1.319639 0.008243 15 6 0 -3.343413 -0.968509 -0.008449 16 1 0 -1.495730 -2.066991 -0.015877 17 6 0 -3.154984 1.420152 0.008842 18 1 0 -1.151228 2.204194 0.014605 19 6 0 -3.949103 0.280430 0.000494 20 1 0 -3.949517 -1.867043 -0.014888 21 1 0 -3.612693 2.402684 0.016175 22 1 0 -5.029257 0.365582 0.000977 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6368247 0.4452240 0.3507791 Standard basis: 6-311G(d,p) (5D, 7F) There are 300 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 300 basis functions, 512 primitive gaussians, 314 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 823.0506669437 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 823.0391565680 Hartrees. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T NBF= 300 NBsUse= 300 1.00D-06 NBFU= 300 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -645.732098783 A.U. after 13 cycles Convg = 0.7237D-08 -V/T = 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199594 0.000160615 -0.000054734 2 6 0.000115462 -0.000183946 0.000085362 3 8 -0.000075620 0.000047831 -0.000019014 4 7 0.000274202 0.000231397 -0.000037094 5 7 -0.000109476 -0.000501573 0.000152347 6 6 -0.000061408 0.000277117 -0.000117929 7 8 0.000001518 -0.000091851 0.000023460 8 6 -0.000014993 -0.000026687 -0.000020011 9 1 0.000009482 -0.000003157 0.000015332 10 1 0.000023286 -0.000008421 0.000003091 11 1 0.000008799 -0.000014352 0.000011664 12 6 0.000069637 0.000082453 -0.000024307 13 6 -0.000037043 0.000004139 0.000016025 14 6 -0.000009876 0.000033533 -0.000018669 15 6 0.000009328 0.000035436 -0.000007858 16 1 0.000013456 -0.000009019 -0.000012814 17 6 -0.000003668 -0.000048565 0.000016596 18 1 -0.000018392 -0.000006276 -0.000005991 19 6 -0.000032403 0.000017508 -0.000007170 20 1 0.000007363 -0.000010509 0.000003168 21 1 0.000022708 0.000019818 -0.000008645 22 1 0.000007233 -0.000005490 0.000007192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000501573 RMS 0.000101321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000300847 RMS 0.000043485 Search for a local minimum. Step number 14 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -2.50D-06 DEPred=-1.32D-06 R= 1.89D+00 SS= 1.41D+00 RLast= 4.82D-02 DXNew= 1.9735D+00 1.4464D-01 Trust test= 1.89D+00 RLast= 4.82D-02 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00097 0.00109 0.00865 0.01287 0.01605 Eigenvalues --- 0.01680 0.02060 0.02188 0.02215 0.02219 Eigenvalues --- 0.02233 0.02241 0.02244 0.02260 0.02280 Eigenvalues --- 0.03286 0.05422 0.07354 0.07512 0.15673 Eigenvalues --- 0.15994 0.16001 0.16003 0.16030 0.16035 Eigenvalues --- 0.16171 0.16209 0.21038 0.22132 0.22636 Eigenvalues --- 0.23854 0.24835 0.25049 0.25297 0.25597 Eigenvalues --- 0.26381 0.26962 0.32956 0.33764 0.34377 Eigenvalues --- 0.34618 0.34781 0.35373 0.35542 0.35547 Eigenvalues --- 0.35567 0.35928 0.41593 0.42290 0.44538 Eigenvalues --- 0.45463 0.46549 0.47116 0.47594 0.48385 Eigenvalues --- 0.49626 0.62760 0.72043 1.05317 1.08418 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.06287878D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.83136 -1.36083 0.42019 0.18424 -0.07495 Iteration 1 RMS(Cart)= 0.00679875 RMS(Int)= 0.00001614 Iteration 2 RMS(Cart)= 0.00002118 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81126 0.00010 0.00022 0.00014 0.00036 2.81162 R2 2.41940 -0.00014 -0.00021 -0.00003 -0.00024 2.41916 R3 2.80509 -0.00001 -0.00013 0.00006 -0.00007 2.80502 R4 2.25700 -0.00009 -0.00004 -0.00005 -0.00009 2.25691 R5 2.92649 -0.00002 -0.00015 0.00004 -0.00011 2.92638 R6 2.63925 0.00030 0.00021 0.00045 0.00066 2.63991 R7 2.59879 -0.00016 -0.00007 -0.00025 -0.00031 2.59847 R8 2.68096 -0.00003 -0.00004 -0.00007 -0.00011 2.68085 R9 2.26972 0.00009 0.00005 0.00006 0.00010 2.26983 R10 2.05889 -0.00001 -0.00001 -0.00001 -0.00002 2.05887 R11 2.06547 0.00001 0.00002 0.00001 0.00003 2.06550 R12 2.06545 0.00000 0.00002 0.00000 0.00002 2.06547 R13 2.63619 0.00000 0.00009 -0.00004 0.00004 2.63623 R14 2.63450 0.00002 0.00008 -0.00005 0.00003 2.63452 R15 2.62410 -0.00001 -0.00003 -0.00002 -0.00005 2.62405 R16 2.04050 0.00001 0.00001 0.00003 0.00003 2.04054 R17 2.62081 0.00000 -0.00002 0.00004 0.00001 2.62082 R18 2.04190 -0.00002 -0.00007 0.00002 -0.00004 2.04186 R19 2.62311 -0.00001 -0.00003 0.00003 0.00000 2.62310 R20 2.04821 0.00001 0.00004 -0.00001 0.00003 2.04824 R21 2.62506 0.00000 0.00000 -0.00002 -0.00002 2.62504 R22 2.04834 0.00001 0.00003 0.00000 0.00003 2.04837 R23 2.04753 -0.00001 -0.00005 0.00002 -0.00003 2.04750 A1 1.92213 0.00001 0.00000 0.00000 0.00000 1.92213 A2 2.19799 -0.00007 -0.00040 -0.00007 -0.00046 2.19753 A3 2.16306 0.00006 0.00040 0.00007 0.00047 2.16353 A4 2.27003 -0.00001 0.00006 -0.00012 -0.00006 2.26998 A5 1.80231 0.00000 -0.00003 0.00001 -0.00003 1.80228 A6 2.21084 0.00001 -0.00003 0.00011 0.00008 2.21093 A7 1.93676 -0.00003 0.00002 -0.00008 -0.00006 1.93670 A8 1.96242 -0.00002 -0.00007 0.00000 -0.00007 1.96234 A9 2.06422 -0.00005 -0.00038 0.00009 -0.00029 2.06392 A10 2.25655 0.00007 0.00047 -0.00009 0.00037 2.25692 A11 1.80116 0.00005 0.00009 0.00007 0.00016 1.80133 A12 2.21342 -0.00005 -0.00023 0.00001 -0.00022 2.21320 A13 2.26860 0.00001 0.00014 -0.00008 0.00006 2.26866 A14 1.92382 0.00001 0.00019 0.00006 0.00025 1.92406 A15 1.92348 0.00001 -0.00015 0.00009 -0.00005 1.92342 A16 1.92352 -0.00001 0.00005 -0.00013 -0.00009 1.92343 A17 1.91062 -0.00001 0.00002 0.00004 0.00007 1.91068 A18 1.91069 0.00001 0.00010 -0.00007 0.00004 1.91073 A19 1.87095 -0.00001 -0.00022 0.00000 -0.00022 1.87073 A20 2.10068 -0.00005 -0.00002 -0.00011 -0.00014 2.10054 A21 2.08252 0.00007 0.00017 0.00008 0.00025 2.08277 A22 2.09999 -0.00002 -0.00015 0.00003 -0.00012 2.09988 A23 2.08017 0.00002 0.00004 0.00003 0.00007 2.08024 A24 2.09817 -0.00002 -0.00004 -0.00005 -0.00009 2.09808 A25 2.10484 0.00000 0.00000 0.00003 0.00002 2.10486 A26 2.08630 -0.00001 -0.00001 -0.00001 -0.00001 2.08629 A27 2.08690 0.00002 0.00014 -0.00003 0.00011 2.08701 A28 2.10999 -0.00001 -0.00013 0.00003 -0.00010 2.10989 A29 2.11159 0.00001 0.00015 -0.00007 0.00008 2.11167 A30 2.07497 -0.00002 -0.00023 0.00006 -0.00017 2.07479 A31 2.09663 0.00001 0.00008 0.00001 0.00010 2.09673 A32 2.10680 0.00002 0.00019 -0.00005 0.00014 2.10694 A33 2.07928 -0.00004 -0.00036 0.00007 -0.00029 2.07898 A34 2.09711 0.00001 0.00017 -0.00002 0.00015 2.09726 A35 2.08152 -0.00003 -0.00023 0.00007 -0.00016 2.08135 A36 2.10100 0.00000 -0.00001 0.00000 -0.00001 2.10100 A37 2.10066 0.00002 0.00024 -0.00007 0.00017 2.10083 D1 3.14122 0.00000 0.00081 -0.00055 0.00026 3.14148 D2 -0.00043 0.00001 0.00049 -0.00012 0.00038 -0.00005 D3 -0.00053 0.00000 0.00113 -0.00078 0.00035 -0.00019 D4 3.14100 0.00001 0.00081 -0.00035 0.00046 3.14146 D5 -0.00022 0.00000 0.00000 0.00026 0.00026 0.00004 D6 3.14152 0.00000 -0.00030 0.00049 0.00018 -3.14148 D7 3.13679 0.00001 0.00360 0.00079 0.00439 3.14117 D8 -1.03560 0.00001 0.00365 0.00094 0.00459 -1.03100 D9 1.02587 -0.00001 0.00332 0.00092 0.00424 1.03011 D10 -0.00498 0.00001 0.00396 0.00052 0.00448 -0.00050 D11 2.10582 0.00001 0.00401 0.00068 0.00469 2.11050 D12 -2.11590 -0.00001 0.00368 0.00066 0.00433 -2.11157 D13 0.00090 -0.00002 -0.00078 -0.00007 -0.00085 0.00005 D14 -3.14113 0.00000 -0.00035 -0.00018 -0.00053 3.14152 D15 -3.14075 0.00000 -0.00109 0.00034 -0.00074 -3.14149 D16 0.00040 0.00001 -0.00065 0.00023 -0.00042 -0.00002 D17 0.00090 -0.00001 -0.00059 -0.00032 -0.00091 -0.00001 D18 3.13928 0.00000 0.00206 0.00023 0.00228 3.14156 D19 -0.00110 0.00001 0.00085 0.00022 0.00107 -0.00003 D20 3.14096 0.00000 0.00039 0.00034 0.00073 -3.14150 D21 -3.13903 0.00000 -0.00216 -0.00040 -0.00256 -3.14159 D22 0.00303 -0.00001 -0.00261 -0.00028 -0.00290 0.00013 D23 3.13217 0.00000 0.00686 0.00192 0.00878 3.14095 D24 -0.00939 0.00000 0.00698 0.00170 0.00868 -0.00071 D25 -0.01327 0.00002 0.01002 0.00258 0.01260 -0.00068 D26 3.12835 0.00002 0.01014 0.00236 0.01249 3.14085 D27 -3.14139 -0.00001 -0.00017 -0.00003 -0.00020 -3.14159 D28 0.00101 -0.00001 -0.00086 -0.00007 -0.00093 0.00008 D29 0.00017 -0.00001 -0.00029 0.00019 -0.00010 0.00007 D30 -3.14062 -0.00001 -0.00098 0.00015 -0.00083 -3.14145 D31 3.14116 0.00001 0.00024 0.00018 0.00042 3.14158 D32 -0.00003 0.00001 -0.00004 0.00004 0.00001 -0.00002 D33 -0.00040 0.00001 0.00035 -0.00004 0.00031 -0.00008 D34 -3.14159 0.00001 0.00008 -0.00018 -0.00010 3.14150 D35 0.00017 0.00000 -0.00001 -0.00016 -0.00017 0.00000 D36 -3.14156 0.00000 0.00011 -0.00012 -0.00001 -3.14157 D37 3.14096 0.00000 0.00068 -0.00012 0.00056 3.14152 D38 -0.00077 0.00000 0.00080 -0.00008 0.00072 -0.00005 D39 0.00028 0.00000 -0.00012 -0.00014 -0.00026 0.00002 D40 -3.14157 0.00000 0.00002 -0.00004 -0.00002 -3.14158 D41 3.14147 0.00000 0.00016 0.00000 0.00016 -3.14156 D42 -0.00038 0.00000 0.00030 0.00010 0.00040 0.00002 D43 -0.00028 0.00000 0.00024 -0.00002 0.00023 -0.00006 D44 3.14133 0.00000 0.00009 0.00011 0.00020 3.14153 D45 3.14144 0.00000 0.00012 -0.00006 0.00007 3.14151 D46 -0.00013 0.00000 -0.00003 0.00007 0.00004 -0.00009 D47 0.00005 0.00000 -0.00018 0.00017 -0.00001 0.00005 D48 -3.14156 0.00000 -0.00003 0.00004 0.00002 -3.14154 D49 -3.14128 -0.00001 -0.00032 0.00007 -0.00025 -3.14153 D50 0.00030 0.00000 -0.00017 -0.00006 -0.00023 0.00007 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.028019 0.001800 NO RMS Displacement 0.006799 0.001200 NO Predicted change in Energy=-4.193528D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.185791 1.023983 0.026399 2 6 0 2.461031 -0.411513 0.304373 3 8 0 3.500536 -0.979087 0.458197 4 7 0 0.924390 1.220188 -0.069479 5 7 0 0.217770 0.029601 0.116905 6 6 0 1.047155 -1.041268 0.353818 7 8 0 0.779876 -2.195040 0.554089 8 6 0 3.204912 2.092857 -0.122592 9 1 0 2.722028 3.048864 -0.322343 10 1 0 3.805655 2.171110 0.787168 11 1 0 3.888097 1.851622 -0.940954 12 6 0 -1.198332 0.070430 0.042444 13 6 0 -1.947452 -1.092784 0.220980 14 6 0 -1.834199 1.284957 -0.210925 15 6 0 -3.332202 -1.025124 0.143063 16 1 0 -1.453227 -2.032566 0.417277 17 6 0 -3.218395 1.329669 -0.284609 18 1 0 -1.242317 2.178595 -0.347227 19 6 0 -3.975899 0.178626 -0.108780 20 1 0 -3.909249 -1.931957 0.282600 21 1 0 -3.705738 2.277565 -0.481942 22 1 0 -5.056998 0.220048 -0.167576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487843 0.000000 3 O 2.434603 1.194308 0.000000 4 N 1.280164 2.272329 3.428086 0.000000 5 N 2.206829 2.293894 3.451157 1.396978 0.000000 6 C 2.380957 1.548574 2.456387 2.304004 1.375052 7 O 3.552065 2.463658 2.981565 3.474695 2.335835 8 C 1.484351 2.647174 3.140310 2.442367 3.638324 9 H 2.123514 3.526344 4.176087 2.576722 3.947176 10 H 2.125707 2.951448 3.181989 3.152742 4.231812 11 H 2.125700 2.951124 3.181311 3.153051 4.232035 12 C 3.515936 3.700245 4.832566 2.416696 1.418646 13 C 4.647823 4.461592 5.454335 3.698875 2.441058 14 C 4.035436 4.646778 5.833782 2.762972 2.427749 15 C 5.887333 5.827872 6.840156 4.817175 3.703435 16 H 4.768409 4.238157 5.064707 4.058374 2.671140 17 C 5.421752 5.969464 7.143259 4.149811 3.695757 18 H 3.636571 4.565964 5.754504 2.385437 2.639213 19 C 6.220879 6.477116 7.586754 5.009914 4.202381 20 H 6.778845 6.549252 7.472865 5.781353 4.572467 21 H 6.044832 6.773365 7.963669 4.767207 4.561345 22 H 7.289851 7.559257 8.663770 6.065221 5.285866 6 7 8 9 10 6 C 0.000000 7 O 1.201140 0.000000 8 C 3.834791 4.972400 0.000000 9 H 4.471193 5.660267 1.089507 0.000000 10 H 4.256346 5.317230 1.093013 1.782053 0.000000 11 H 4.256312 5.317111 1.093001 1.782073 1.759339 12 C 2.524884 3.050810 4.848299 4.936938 5.477897 13 C 2.997994 2.960447 6.067389 6.265181 6.638660 14 C 3.745992 4.419165 5.104228 4.887022 5.795637 15 C 4.384455 4.294977 7.247499 7.312160 7.847278 16 H 2.690466 2.243181 6.245705 6.618211 6.742666 17 C 4.921773 5.395661 6.470516 6.184309 7.154998 18 H 4.012563 4.902073 4.453724 4.058820 5.173870 19 C 5.189722 5.356406 7.431590 7.290138 8.082407 20 H 5.036303 4.704340 8.183801 8.315550 8.752685 21 H 5.856888 6.418589 6.922452 6.475844 7.618596 22 H 6.254874 6.357873 8.471635 8.278853 9.124955 11 12 13 14 15 11 H 0.000000 12 C 5.478272 0.000000 13 C 6.638768 1.395035 0.000000 14 C 5.796440 1.394130 2.419302 0.000000 15 C 7.847513 2.400784 1.388590 2.775932 0.000000 16 H 6.742510 2.151294 1.079806 3.397902 2.149576 17 C 7.155798 2.402769 2.781941 1.386877 2.396019 18 H 5.174994 2.144326 3.394406 1.080505 3.856400 19 C 8.082937 2.783785 2.416573 2.412734 1.388087 20 H 8.752780 3.378802 2.134633 3.859785 1.083882 21 H 7.619609 3.381347 3.865866 2.135739 3.381999 22 H 9.125506 3.867273 3.397614 3.394458 2.149854 16 17 18 19 20 16 H 0.000000 17 C 3.861747 0.000000 18 H 4.285186 2.151622 0.000000 19 C 3.395582 1.389111 3.395469 0.000000 20 H 2.461769 3.381895 4.940227 2.147598 0.000000 21 H 4.945667 1.083951 2.469086 2.148902 4.283224 22 H 4.289929 2.150679 4.291850 1.083488 2.480143 21 22 21 H 0.000000 22 H 2.481553 0.000000 Stoichiometry C10H8N2O2 Framework group C1[X(C10H8N2O2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.241160 0.894981 -0.000224 2 6 0 2.471099 -0.574986 0.000107 3 8 0 3.492995 -1.193129 0.000175 4 7 0 0.985547 1.144495 -0.000319 5 7 0 0.241048 -0.037566 -0.000028 6 6 0 1.036845 -1.158937 0.000273 7 8 0 0.732992 -2.321009 0.000477 8 6 0 3.294421 1.940897 -0.000331 9 1 0 2.841590 2.931841 -0.001013 10 1 0 3.933663 1.832984 0.879671 11 1 0 3.934400 1.832061 -0.879668 12 6 0 -1.174228 0.060157 -0.000040 13 6 0 -1.960407 -1.092251 -0.000528 14 6 0 -1.771864 1.319692 0.000525 15 6 0 -3.343472 -0.968505 -0.000531 16 1 0 -1.495758 -2.066973 -0.000828 17 6 0 -3.155102 1.420098 0.000498 18 1 0 -1.151503 2.204363 0.000983 19 6 0 -3.949286 0.280405 -0.000056 20 1 0 -3.949407 -1.867194 -0.000890 21 1 0 -3.612605 2.402768 0.000930 22 1 0 -5.029433 0.365440 -0.000124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6369001 0.4452007 0.3507644 Standard basis: 6-311G(d,p) (5D, 7F) There are 300 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 300 basis functions, 512 primitive gaussians, 314 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 823.0429638491 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 823.0314533232 Hartrees. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T NBF= 300 NBsUse= 300 1.00D-06 NBFU= 300 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -645.732099551 A.U. after 13 cycles Convg = 0.5287D-08 -V/T = 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080320 0.000025564 -0.000004731 2 6 0.000059043 -0.000100324 0.000024264 3 8 -0.000037065 0.000027207 -0.000005659 4 7 0.000117425 0.000176521 -0.000021818 5 7 -0.000026428 -0.000261299 0.000044780 6 6 -0.000051892 0.000153899 -0.000042871 7 8 -0.000006607 -0.000053701 0.000014498 8 6 -0.000000042 -0.000003593 0.000001456 9 1 0.000002892 -0.000003194 0.000000244 10 1 0.000000223 -0.000009647 -0.000001475 11 1 0.000003336 -0.000007626 -0.000000005 12 6 0.000018120 0.000033487 0.000000596 13 6 -0.000003428 0.000005058 0.000000395 14 6 0.000002783 0.000003825 -0.000000502 15 6 -0.000003876 -0.000004220 0.000001867 16 1 0.000005777 -0.000001976 -0.000002196 17 6 -0.000005065 -0.000002204 -0.000001101 18 1 -0.000001386 0.000000722 -0.000002784 19 6 0.000003678 0.000008386 -0.000002831 20 1 -0.000001269 0.000003596 -0.000002516 21 1 0.000004141 0.000004485 -0.000001244 22 1 -0.000000041 0.000005036 0.000001632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261299 RMS 0.000051224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000164365 RMS 0.000022393 Search for a local minimum. Step number 15 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 DE= -7.69D-07 DEPred=-4.19D-07 R= 1.83D+00 Trust test= 1.83D+00 RLast= 2.48D-02 DXMaxT set to 1.17D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00094 0.00114 0.00861 0.01278 0.01602 Eigenvalues --- 0.01686 0.02059 0.02190 0.02203 0.02216 Eigenvalues --- 0.02227 0.02233 0.02243 0.02260 0.02271 Eigenvalues --- 0.03287 0.05325 0.07271 0.07483 0.15330 Eigenvalues --- 0.15903 0.15994 0.16002 0.16006 0.16038 Eigenvalues --- 0.16056 0.16212 0.19670 0.22058 0.22436 Eigenvalues --- 0.23400 0.23891 0.25051 0.25120 0.25621 Eigenvalues --- 0.26310 0.27268 0.32376 0.33775 0.34385 Eigenvalues --- 0.34619 0.34779 0.35291 0.35543 0.35547 Eigenvalues --- 0.35567 0.35942 0.40035 0.42296 0.43227 Eigenvalues --- 0.44805 0.45590 0.46909 0.47376 0.48190 Eigenvalues --- 0.49029 0.63215 0.67737 1.04887 1.07367 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-8.73433023D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.55640 -0.63460 -0.24222 0.50751 -0.18708 Iteration 1 RMS(Cart)= 0.00067568 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81162 0.00005 0.00025 0.00002 0.00027 2.81188 R2 2.41916 -0.00005 -0.00012 -0.00003 -0.00015 2.41901 R3 2.80502 -0.00001 0.00001 -0.00005 -0.00004 2.80498 R4 2.25691 -0.00005 -0.00008 -0.00001 -0.00008 2.25683 R5 2.92638 -0.00001 -0.00002 -0.00007 -0.00010 2.92628 R6 2.63991 0.00016 0.00059 0.00009 0.00067 2.64058 R7 2.59847 -0.00010 -0.00031 -0.00005 -0.00036 2.59811 R8 2.68085 -0.00002 -0.00014 0.00005 -0.00009 2.68076 R9 2.26983 0.00005 0.00007 0.00003 0.00011 2.26993 R10 2.05887 0.00000 -0.00001 0.00001 0.00000 2.05887 R11 2.06550 0.00000 0.00001 -0.00002 -0.00001 2.06549 R12 2.06547 0.00000 0.00001 0.00000 0.00001 2.06549 R13 2.63623 0.00000 -0.00003 0.00004 0.00002 2.63625 R14 2.63452 0.00000 -0.00003 0.00003 0.00000 2.63452 R15 2.62405 0.00000 -0.00002 0.00001 -0.00001 2.62404 R16 2.04054 0.00001 0.00004 -0.00002 0.00002 2.04056 R17 2.62082 0.00000 0.00001 0.00000 0.00002 2.62083 R18 2.04186 0.00000 0.00001 -0.00002 -0.00001 2.04185 R19 2.62310 0.00000 0.00001 0.00000 0.00001 2.62312 R20 2.04824 0.00000 0.00000 -0.00001 0.00000 2.04824 R21 2.62504 0.00000 -0.00001 -0.00001 -0.00001 2.62503 R22 2.04837 0.00000 0.00001 -0.00001 0.00000 2.04837 R23 2.04750 0.00000 -0.00001 0.00001 0.00000 2.04749 A1 1.92213 0.00002 0.00005 0.00011 0.00016 1.92228 A2 2.19753 -0.00002 -0.00018 -0.00005 -0.00022 2.19731 A3 2.16353 0.00000 0.00012 -0.00006 0.00006 2.16359 A4 2.26998 -0.00001 -0.00003 -0.00004 -0.00007 2.26991 A5 1.80228 -0.00001 -0.00002 -0.00006 -0.00008 1.80220 A6 2.21093 0.00002 0.00005 0.00010 0.00015 2.21107 A7 1.93670 -0.00005 -0.00016 -0.00012 -0.00028 1.93642 A8 1.96234 0.00001 0.00003 0.00003 0.00006 1.96240 A9 2.06392 -0.00001 -0.00014 -0.00005 -0.00018 2.06374 A10 2.25692 0.00000 0.00010 0.00002 0.00012 2.25704 A11 1.80133 0.00002 0.00009 0.00004 0.00014 1.80147 A12 2.21320 -0.00002 -0.00009 -0.00010 -0.00018 2.21301 A13 2.26866 0.00000 -0.00001 0.00005 0.00005 2.26871 A14 1.92406 0.00000 0.00011 -0.00003 0.00008 1.92414 A15 1.92342 -0.00001 -0.00002 -0.00005 -0.00007 1.92335 A16 1.92343 0.00000 -0.00005 -0.00001 -0.00006 1.92337 A17 1.91068 0.00000 -0.00001 0.00007 0.00006 1.91074 A18 1.91073 0.00000 0.00005 -0.00001 0.00003 1.91076 A19 1.87073 0.00000 -0.00008 0.00004 -0.00005 1.87068 A20 2.10054 -0.00003 -0.00014 0.00000 -0.00014 2.10040 A21 2.08277 0.00003 0.00012 0.00002 0.00014 2.08291 A22 2.09988 0.00000 0.00002 -0.00002 -0.00001 2.09987 A23 2.08024 0.00000 0.00004 0.00000 0.00003 2.08028 A24 2.09808 -0.00001 -0.00008 0.00000 -0.00008 2.09800 A25 2.10486 0.00000 0.00004 0.00001 0.00004 2.10491 A26 2.08629 -0.00001 -0.00004 0.00001 -0.00003 2.08626 A27 2.08701 0.00001 0.00004 0.00000 0.00004 2.08705 A28 2.10989 0.00000 0.00000 -0.00001 -0.00002 2.10987 A29 2.11167 -0.00001 -0.00004 0.00001 -0.00003 2.11164 A30 2.07479 0.00000 -0.00004 0.00003 -0.00001 2.07478 A31 2.09673 0.00000 0.00008 -0.00004 0.00004 2.09676 A32 2.10694 0.00000 0.00003 0.00000 0.00003 2.10697 A33 2.07898 0.00000 -0.00010 0.00004 -0.00006 2.07893 A34 2.09726 0.00000 0.00007 -0.00004 0.00003 2.09729 A35 2.08135 0.00000 -0.00001 0.00000 0.00000 2.08135 A36 2.10100 0.00000 -0.00001 0.00001 -0.00001 2.10099 A37 2.10083 0.00000 0.00002 -0.00001 0.00001 2.10084 D1 3.14148 0.00000 0.00003 0.00013 0.00016 -3.14154 D2 -0.00005 0.00000 0.00017 -0.00009 0.00008 0.00003 D3 -0.00019 0.00000 0.00011 0.00015 0.00026 0.00008 D4 3.14146 0.00000 0.00025 -0.00007 0.00018 -3.14154 D5 0.00004 0.00000 -0.00002 -0.00001 -0.00003 0.00001 D6 -3.14148 0.00000 -0.00010 -0.00003 -0.00012 3.14158 D7 3.14117 0.00000 -0.00010 0.00068 0.00058 -3.14143 D8 -1.03100 0.00000 -0.00005 0.00071 0.00066 -1.03034 D9 1.03011 0.00000 -0.00020 0.00072 0.00052 1.03063 D10 -0.00050 0.00000 -0.00001 0.00071 0.00069 0.00019 D11 2.11050 0.00000 0.00004 0.00074 0.00077 2.11128 D12 -2.11157 0.00000 -0.00011 0.00075 0.00064 -2.11093 D13 0.00005 0.00000 -0.00025 0.00015 -0.00010 -0.00006 D14 3.14152 0.00000 -0.00011 0.00018 0.00006 3.14158 D15 -3.14149 0.00000 -0.00012 -0.00006 -0.00018 3.14151 D16 -0.00002 0.00000 0.00002 -0.00003 -0.00001 -0.00003 D17 -0.00001 0.00000 -0.00017 0.00012 -0.00005 -0.00006 D18 3.14156 0.00000 0.00038 -0.00017 0.00021 -3.14142 D19 -0.00003 0.00000 0.00026 -0.00016 0.00010 0.00007 D20 -3.14150 0.00000 0.00011 -0.00019 -0.00008 -3.14157 D21 -3.14159 0.00000 -0.00036 0.00017 -0.00020 3.14140 D22 0.00013 0.00000 -0.00051 0.00014 -0.00037 -0.00024 D23 3.14095 0.00000 0.00112 -0.00027 0.00085 -3.14138 D24 -0.00071 0.00000 0.00112 -0.00023 0.00089 0.00018 D25 -0.00068 0.00000 0.00178 -0.00062 0.00116 0.00048 D26 3.14085 0.00000 0.00178 -0.00058 0.00120 -3.14114 D27 -3.14159 0.00000 -0.00015 0.00011 -0.00004 3.14156 D28 0.00008 0.00000 -0.00018 0.00001 -0.00017 -0.00009 D29 0.00007 0.00000 -0.00015 0.00007 -0.00008 0.00000 D30 -3.14145 0.00000 -0.00018 -0.00003 -0.00021 3.14153 D31 3.14158 0.00000 0.00019 -0.00014 0.00005 -3.14156 D32 -0.00002 0.00000 0.00017 -0.00011 0.00006 0.00004 D33 -0.00008 0.00000 0.00019 -0.00010 0.00009 0.00001 D34 3.14150 0.00000 0.00017 -0.00007 0.00010 -3.14158 D35 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 D36 -3.14157 0.00000 0.00003 -0.00007 -0.00004 3.14158 D37 3.14152 0.00000 0.00005 0.00008 0.00013 -3.14154 D38 -0.00005 0.00000 0.00006 0.00003 0.00009 0.00004 D39 0.00002 0.00000 -0.00009 0.00007 -0.00002 0.00000 D40 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D41 -3.14156 0.00000 -0.00007 0.00004 -0.00003 3.14159 D42 0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00001 D43 -0.00006 0.00000 0.00008 0.00000 0.00007 0.00002 D44 3.14153 0.00000 0.00011 -0.00003 0.00008 -3.14158 D45 3.14151 0.00000 0.00006 0.00004 0.00011 -3.14157 D46 -0.00009 0.00000 0.00009 0.00002 0.00011 0.00002 D47 0.00005 0.00000 -0.00004 -0.00002 -0.00006 -0.00002 D48 -3.14154 0.00000 -0.00007 0.00000 -0.00007 3.14158 D49 -3.14153 0.00000 -0.00013 0.00005 -0.00008 3.14157 D50 0.00007 0.00000 -0.00016 0.00007 -0.00009 -0.00002 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002980 0.001800 NO RMS Displacement 0.000676 0.001200 YES Predicted change in Energy=-6.835956D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.185659 1.024193 0.026625 2 6 0 2.460931 -0.411569 0.303954 3 8 0 3.500438 -0.979118 0.457511 4 7 0 0.924360 1.220653 -0.069017 5 7 0 0.217703 0.029609 0.116977 6 6 0 1.047050 -1.041204 0.353175 7 8 0 0.779882 -2.195136 0.553017 8 6 0 3.205014 2.092851 -0.122104 9 1 0 2.722392 3.049214 -0.320766 10 1 0 3.806351 2.170044 0.787349 11 1 0 3.887624 1.851993 -0.941065 12 6 0 -1.198345 0.070540 0.042463 13 6 0 -1.947428 -1.092621 0.221573 14 6 0 -1.834261 1.284905 -0.211551 15 6 0 -3.332178 -1.025086 0.143675 16 1 0 -1.453084 -2.032288 0.418177 17 6 0 -3.218472 1.329494 -0.285189 18 1 0 -1.242456 2.178506 -0.348393 19 6 0 -3.975932 0.178527 -0.108711 20 1 0 -3.909153 -1.931900 0.283628 21 1 0 -3.705826 2.277280 -0.483027 22 1 0 -5.057037 0.219888 -0.167417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487984 0.000000 3 O 2.434658 1.194265 0.000000 4 N 1.280086 2.272511 3.428178 0.000000 5 N 2.206857 2.293833 3.451065 1.397335 0.000000 6 C 2.380952 1.548522 2.456391 2.304191 1.374862 7 O 3.552095 2.463548 2.981485 3.474970 2.335736 8 C 1.484329 2.647131 3.140099 2.442321 3.638428 9 H 2.123552 3.526422 4.175946 2.576807 3.947544 10 H 2.125634 2.951026 3.181131 3.152869 4.231934 11 H 2.125644 2.951142 3.181371 3.152776 4.231887 12 C 3.515848 3.700149 4.832454 2.416829 1.418597 13 C 4.647721 4.461417 5.454154 3.699032 2.440928 14 C 4.035401 4.646767 5.833735 2.763048 2.427808 15 C 5.887255 5.827709 6.839974 4.817332 3.703342 16 H 4.768212 4.237840 5.064395 4.058475 2.670892 17 C 5.421723 5.969423 7.143182 4.149896 3.695773 18 H 3.636627 4.566083 5.754573 2.385503 2.639392 19 C 6.220826 6.477014 7.586624 5.010036 4.202342 20 H 6.778737 6.549029 7.472621 5.781504 4.572332 21 H 6.044797 6.773340 7.963603 4.767230 4.561371 22 H 7.289802 7.559151 8.663633 6.065338 5.285827 6 7 8 9 10 6 C 0.000000 7 O 1.201197 0.000000 8 C 3.834710 4.972312 0.000000 9 H 4.471296 5.660393 1.089505 0.000000 10 H 4.256097 5.316881 1.093010 1.782085 0.000000 11 H 4.256114 5.316916 1.093008 1.782098 1.759312 12 C 2.524740 3.050792 4.848339 4.937268 5.478116 13 C 2.997809 2.960340 6.067372 6.265473 6.638604 14 C 3.745884 4.419162 5.104417 4.887515 5.796359 15 C 4.384265 4.294835 7.247555 7.312554 7.847405 16 H 2.690193 2.242952 6.245522 6.618331 6.742221 17 C 4.921625 5.395594 6.470741 6.184867 7.155768 18 H 4.012551 4.902156 4.454047 4.059424 5.174982 19 C 5.189550 5.356297 7.431743 7.290635 8.082883 20 H 5.036082 4.704137 8.183802 8.315899 8.752639 21 H 5.856739 6.418524 6.922715 6.476434 7.619591 22 H 6.254698 6.357750 8.471808 8.279380 9.125478 11 12 13 14 15 11 H 0.000000 12 C 5.477954 0.000000 13 C 6.638547 1.395044 0.000000 14 C 5.796012 1.394129 2.419304 0.000000 15 C 7.847279 2.400809 1.388582 2.775968 0.000000 16 H 6.742280 2.151264 1.079817 3.397885 2.149605 17 C 7.155403 2.402756 2.781906 1.386886 2.396017 18 H 5.174514 2.144349 3.394424 1.080500 3.856432 19 C 8.082625 2.783793 2.416554 2.412758 1.388093 20 H 8.752568 3.378817 2.134621 3.859820 1.083881 21 H 7.619131 3.381316 3.865831 2.135711 3.382009 22 H 9.125199 3.867281 3.397596 3.394480 2.149855 16 17 18 19 20 16 H 0.000000 17 C 3.861722 0.000000 18 H 4.285181 2.151617 0.000000 19 C 3.395597 1.389105 3.395475 0.000000 20 H 2.461799 3.381905 4.940259 2.147625 0.000000 21 H 4.945643 1.083952 2.469023 2.148914 4.283258 22 H 4.289953 2.150678 4.291849 1.083487 2.480175 21 22 21 H 0.000000 22 H 2.481581 0.000000 Stoichiometry C10H8N2O2 Framework group C1[X(C10H8N2O2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.241105 0.895041 0.000094 2 6 0 2.470998 -0.575077 -0.000077 3 8 0 3.492871 -1.193174 -0.000165 4 7 0 0.985619 1.144793 0.000209 5 7 0 0.241017 -0.037626 0.000156 6 6 0 1.036721 -1.158831 -0.000079 7 8 0 0.732924 -2.320977 -0.000201 8 6 0 3.294629 1.940661 0.000099 9 1 0 2.842143 2.931760 0.000409 10 1 0 3.934383 1.831831 0.879611 11 1 0 3.934046 1.832202 -0.879701 12 6 0 -1.174200 0.060244 0.000057 13 6 0 -1.960348 -1.092197 0.000256 14 6 0 -1.771884 1.319755 -0.000204 15 6 0 -3.343413 -0.968540 0.000197 16 1 0 -1.495589 -2.066878 0.000402 17 6 0 -3.155137 1.420068 -0.000257 18 1 0 -1.151599 2.204474 -0.000368 19 6 0 -3.949278 0.280352 -0.000048 20 1 0 -3.949283 -1.867273 0.000337 21 1 0 -3.612648 2.402735 -0.000470 22 1 0 -5.029427 0.365340 -0.000078 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6369334 0.4452046 0.3507683 Standard basis: 6-311G(d,p) (5D, 7F) There are 300 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 300 basis functions, 512 primitive gaussians, 314 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 823.0436904527 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 823.0321798737 Hartrees. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T NBF= 300 NBsUse= 300 1.00D-06 NBFU= 300 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -645.732099695 A.U. after 9 cycles Convg = 0.9050D-08 -V/T = 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002511 0.000001268 -0.000002192 2 6 -0.000006296 -0.000020712 0.000003833 3 8 -0.000000535 0.000005542 -0.000001886 4 7 0.000019377 0.000021287 -0.000002682 5 7 -0.000006927 -0.000038372 -0.000000773 6 6 -0.000010967 0.000033049 -0.000000655 7 8 -0.000005040 -0.000018668 0.000001235 8 6 0.000007989 0.000001312 0.000005468 9 1 0.000003356 -0.000003174 -0.000001051 10 1 0.000001006 -0.000004166 0.000000146 11 1 0.000000715 -0.000003796 -0.000000270 12 6 -0.000004579 0.000001950 0.000004396 13 6 -0.000003800 -0.000000799 -0.000003200 14 6 0.000003663 -0.000002633 -0.000000293 15 6 -0.000000207 -0.000001104 -0.000000466 16 1 -0.000002353 0.000002748 0.000001664 17 6 0.000001174 0.000006912 -0.000001126 18 1 0.000002755 0.000001932 0.000000530 19 6 0.000002873 0.000003889 -0.000000369 20 1 -0.000004086 0.000005429 -0.000000693 21 1 -0.000000021 0.000002187 0.000000043 22 1 -0.000000608 0.000005920 -0.000001660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038372 RMS 0.000008625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000030973 RMS 0.000004367 Search for a local minimum. Step number 16 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 DE= -1.44D-07 DEPred=-6.84D-08 R= 2.10D+00 Trust test= 2.10D+00 RLast= 2.93D-03 DXMaxT set to 1.17D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00093 0.00117 0.00867 0.01286 0.01616 Eigenvalues --- 0.01697 0.02067 0.02186 0.02214 0.02220 Eigenvalues --- 0.02232 0.02234 0.02244 0.02260 0.02282 Eigenvalues --- 0.03288 0.05322 0.07373 0.07452 0.15094 Eigenvalues --- 0.15863 0.15999 0.16004 0.16009 0.16036 Eigenvalues --- 0.16135 0.16221 0.17640 0.21738 0.22130 Eigenvalues --- 0.23076 0.23922 0.25053 0.25405 0.25445 Eigenvalues --- 0.26320 0.27483 0.30178 0.33821 0.34386 Eigenvalues --- 0.34488 0.34628 0.34788 0.35540 0.35548 Eigenvalues --- 0.35562 0.35601 0.35963 0.42193 0.42378 Eigenvalues --- 0.44756 0.45577 0.46843 0.47342 0.48024 Eigenvalues --- 0.48887 0.58778 0.68351 1.04132 1.07048 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.93139575D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.07973 -0.00243 -0.16658 0.12870 -0.03942 Iteration 1 RMS(Cart)= 0.00022141 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81188 0.00000 0.00003 0.00000 0.00004 2.81192 R2 2.41901 0.00000 -0.00001 0.00000 -0.00001 2.41900 R3 2.80498 0.00001 0.00000 0.00002 0.00002 2.80500 R4 2.25683 0.00000 -0.00001 0.00000 -0.00001 2.25682 R5 2.92628 0.00000 0.00000 0.00000 0.00000 2.92628 R6 2.64058 0.00003 0.00011 0.00002 0.00013 2.64071 R7 2.59811 -0.00002 -0.00006 -0.00001 -0.00007 2.59804 R8 2.68076 0.00000 -0.00001 0.00001 0.00000 2.68076 R9 2.26993 0.00002 0.00002 0.00001 0.00003 2.26996 R10 2.05887 0.00000 0.00000 0.00000 0.00000 2.05887 R11 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R12 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R13 2.63625 0.00000 0.00000 0.00001 0.00001 2.63626 R14 2.63452 0.00000 0.00000 0.00000 -0.00001 2.63451 R15 2.62404 0.00000 0.00000 0.00000 0.00000 2.62404 R16 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R17 2.62083 0.00000 0.00001 0.00000 0.00000 2.62084 R18 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R19 2.62312 0.00000 0.00000 0.00000 0.00000 2.62312 R20 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R21 2.62503 0.00000 0.00000 0.00000 0.00000 2.62503 R22 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 R23 2.04749 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.92228 -0.00001 0.00002 -0.00002 0.00000 1.92228 A2 2.19731 0.00000 -0.00001 0.00001 -0.00001 2.19730 A3 2.16359 0.00000 0.00000 0.00002 0.00001 2.16361 A4 2.26991 -0.00001 -0.00002 -0.00004 -0.00006 2.26985 A5 1.80220 0.00001 -0.00001 0.00002 0.00001 1.80221 A6 2.21107 0.00001 0.00002 0.00003 0.00005 2.21112 A7 1.93642 0.00000 -0.00004 0.00001 -0.00002 1.93640 A8 1.96240 0.00000 0.00001 -0.00001 0.00000 1.96240 A9 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 A10 2.25704 0.00000 -0.00001 0.00001 0.00001 2.25704 A11 1.80147 0.00000 0.00002 0.00000 0.00002 1.80148 A12 2.21301 0.00000 -0.00002 -0.00001 -0.00003 2.21299 A13 2.26871 0.00000 -0.00001 0.00001 0.00001 2.26871 A14 1.92414 0.00000 0.00001 0.00000 0.00001 1.92415 A15 1.92335 0.00000 0.00001 -0.00001 0.00000 1.92336 A16 1.92337 0.00000 -0.00002 0.00001 -0.00001 1.92336 A17 1.91074 0.00000 0.00000 0.00000 0.00001 1.91075 A18 1.91076 0.00000 0.00000 -0.00001 -0.00001 1.91075 A19 1.87068 0.00000 0.00000 0.00000 0.00001 1.87069 A20 2.10040 0.00000 -0.00002 0.00002 0.00000 2.10040 A21 2.08291 0.00000 0.00002 -0.00002 -0.00001 2.08291 A22 2.09987 0.00000 0.00000 0.00000 0.00001 2.09988 A23 2.08028 0.00000 0.00001 -0.00001 0.00000 2.08028 A24 2.09800 0.00000 -0.00001 0.00000 -0.00001 2.09799 A25 2.10491 0.00000 0.00001 0.00001 0.00001 2.10492 A26 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A27 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 A28 2.10987 0.00000 0.00000 0.00000 0.00000 2.10988 A29 2.11164 0.00000 -0.00001 0.00000 -0.00001 2.11163 A30 2.07478 0.00000 0.00001 0.00001 0.00002 2.07480 A31 2.09676 0.00000 0.00000 -0.00001 -0.00001 2.09675 A32 2.10697 0.00000 0.00000 0.00000 -0.00001 2.10696 A33 2.07893 0.00000 0.00001 0.00001 0.00002 2.07894 A34 2.09729 0.00000 0.00000 -0.00001 -0.00001 2.09728 A35 2.08135 0.00000 0.00001 0.00000 0.00001 2.08137 A36 2.10099 0.00000 0.00000 0.00000 0.00000 2.10099 A37 2.10084 0.00000 -0.00001 0.00000 -0.00001 2.10083 D1 -3.14154 0.00000 -0.00007 0.00002 -0.00005 -3.14159 D2 0.00003 0.00000 -0.00002 0.00001 -0.00002 0.00001 D3 0.00008 0.00000 -0.00009 0.00002 -0.00007 0.00001 D4 -3.14154 0.00000 -0.00004 0.00001 -0.00004 -3.14158 D5 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00000 D6 3.14158 0.00000 0.00004 -0.00003 0.00001 3.14159 D7 -3.14143 0.00000 -0.00017 0.00002 -0.00014 -3.14157 D8 -1.03034 0.00000 -0.00015 0.00002 -0.00013 -1.03047 D9 1.03063 0.00000 -0.00016 0.00003 -0.00013 1.03050 D10 0.00019 0.00000 -0.00019 0.00003 -0.00017 0.00003 D11 2.11128 0.00000 -0.00018 0.00003 -0.00015 2.11113 D12 -2.11093 0.00000 -0.00018 0.00003 -0.00015 -2.11108 D13 -0.00006 0.00000 0.00002 0.00002 0.00004 -0.00002 D14 3.14158 0.00000 0.00001 -0.00001 -0.00001 3.14158 D15 3.14151 0.00000 0.00006 0.00000 0.00007 3.14158 D16 -0.00003 0.00000 0.00005 -0.00003 0.00002 -0.00001 D17 -0.00006 0.00000 -0.00001 0.00005 0.00004 -0.00002 D18 -3.14142 0.00000 -0.00009 -0.00003 -0.00012 -3.14154 D19 0.00007 0.00000 -0.00001 -0.00004 -0.00005 0.00002 D20 -3.14157 0.00000 0.00000 -0.00001 0.00000 -3.14158 D21 3.14140 0.00000 0.00009 0.00004 0.00013 3.14154 D22 -0.00024 0.00000 0.00010 0.00008 0.00018 -0.00006 D23 -3.14138 0.00000 -0.00028 0.00000 -0.00028 3.14152 D24 0.00018 0.00000 -0.00029 0.00003 -0.00026 -0.00007 D25 0.00048 0.00000 -0.00038 -0.00009 -0.00047 0.00001 D26 -3.14114 0.00000 -0.00039 -0.00006 -0.00044 -3.14158 D27 3.14156 0.00000 0.00000 0.00003 0.00003 3.14158 D28 -0.00009 0.00000 0.00002 0.00006 0.00008 -0.00001 D29 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 D30 3.14153 0.00000 0.00003 0.00003 0.00006 3.14159 D31 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14158 D32 0.00004 0.00000 0.00002 -0.00005 -0.00002 0.00002 D33 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14158 0.00000 0.00001 -0.00001 0.00000 -3.14158 D35 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 D36 3.14158 0.00000 -0.00001 0.00003 0.00002 -3.14159 D37 -3.14154 0.00000 -0.00003 -0.00002 -0.00005 3.14159 D38 0.00004 0.00000 -0.00003 -0.00001 -0.00004 0.00000 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D41 3.14159 0.00000 -0.00002 0.00001 -0.00001 3.14158 D42 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 D43 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D44 -3.14158 0.00000 0.00002 -0.00002 0.00000 -3.14158 D45 -3.14157 0.00000 0.00001 -0.00003 -0.00002 -3.14159 D46 0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00001 D47 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D48 3.14158 0.00000 -0.00001 0.00001 0.00000 3.14158 D49 3.14157 0.00000 0.00000 0.00001 0.00002 3.14159 D50 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000929 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-4.470243D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.488 -DE/DX = 0.0 ! ! R2 R(1,4) 1.2801 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4843 -DE/DX = 0.0 ! ! R4 R(2,3) 1.1943 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5485 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3973 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3749 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4186 -DE/DX = 0.0 ! ! R9 R(6,7) 1.2012 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0895 -DE/DX = 0.0 ! ! R11 R(8,10) 1.093 -DE/DX = 0.0 ! ! R12 R(8,11) 1.093 -DE/DX = 0.0 ! ! R13 R(12,13) 1.395 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3941 -DE/DX = 0.0 ! ! R15 R(13,15) 1.3886 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0798 -DE/DX = 0.0 ! ! R17 R(14,17) 1.3869 -DE/DX = 0.0 ! ! R18 R(14,18) 1.0805 -DE/DX = 0.0 ! ! R19 R(15,19) 1.3881 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0839 -DE/DX = 0.0 ! ! R21 R(17,19) 1.3891 -DE/DX = 0.0 ! ! R22 R(17,21) 1.084 -DE/DX = 0.0 ! ! R23 R(19,22) 1.0835 -DE/DX = 0.0 ! ! A1 A(2,1,4) 110.1387 -DE/DX = 0.0 ! ! A2 A(2,1,8) 125.8965 -DE/DX = 0.0 ! ! A3 A(4,1,8) 123.9648 -DE/DX = 0.0 ! ! A4 A(1,2,3) 130.0562 -DE/DX = 0.0 ! ! A5 A(1,2,6) 103.2586 -DE/DX = 0.0 ! ! A6 A(3,2,6) 126.6852 -DE/DX = 0.0 ! ! A7 A(1,4,5) 110.9489 -DE/DX = 0.0 ! ! A8 A(4,5,6) 112.4375 -DE/DX = 0.0 ! ! A9 A(4,5,12) 118.2438 -DE/DX = 0.0 ! ! A10 A(6,5,12) 129.3188 -DE/DX = 0.0 ! ! A11 A(2,6,5) 103.2163 -DE/DX = 0.0 ! ! A12 A(2,6,7) 126.7963 -DE/DX = 0.0 ! ! A13 A(5,6,7) 129.9874 -DE/DX = 0.0 ! ! A14 A(1,8,9) 110.2452 -DE/DX = 0.0 ! ! A15 A(1,8,10) 110.2 -DE/DX = 0.0 ! ! A16 A(1,8,11) 110.2009 -DE/DX = 0.0 ! ! A17 A(9,8,10) 109.4774 -DE/DX = 0.0 ! ! A18 A(9,8,11) 109.4787 -DE/DX = 0.0 ! ! A19 A(10,8,11) 107.1823 -DE/DX = 0.0 ! ! A20 A(5,12,13) 120.3442 -DE/DX = 0.0 ! ! A21 A(5,12,14) 119.342 -DE/DX = 0.0 ! ! A22 A(13,12,14) 120.3137 -DE/DX = 0.0 ! ! A23 A(12,13,15) 119.1911 -DE/DX = 0.0 ! ! A24 A(12,13,16) 120.2065 -DE/DX = 0.0 ! ! A25 A(15,13,16) 120.6024 -DE/DX = 0.0 ! ! A26 A(12,14,17) 119.5339 -DE/DX = 0.0 ! ! A27 A(12,14,18) 119.5793 -DE/DX = 0.0 ! ! A28 A(17,14,18) 120.8869 -DE/DX = 0.0 ! ! A29 A(13,15,19) 120.9881 -DE/DX = 0.0 ! ! A30 A(13,15,20) 118.8763 -DE/DX = 0.0 ! ! A31 A(19,15,20) 120.1356 -DE/DX = 0.0 ! ! A32 A(14,17,19) 120.7205 -DE/DX = 0.0 ! ! A33 A(14,17,21) 119.1136 -DE/DX = 0.0 ! ! A34 A(19,17,21) 120.1659 -DE/DX = 0.0 ! ! A35 A(15,19,17) 119.2527 -DE/DX = 0.0 ! ! A36 A(15,19,22) 120.3779 -DE/DX = 0.0 ! ! A37 A(17,19,22) 120.3695 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -179.997 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 0.0016 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 0.0045 -DE/DX = 0.0 ! ! D4 D(8,1,2,6) -179.9969 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) 0.0008 -DE/DX = 0.0 ! ! D6 D(8,1,4,5) 179.9994 -DE/DX = 0.0 ! ! D7 D(2,1,8,9) -179.9907 -DE/DX = 0.0 ! ! D8 D(2,1,8,10) -59.0344 -DE/DX = 0.0 ! ! D9 D(2,1,8,11) 59.0508 -DE/DX = 0.0 ! ! D10 D(4,1,8,9) 0.011 -DE/DX = 0.0 ! ! D11 D(4,1,8,10) 120.9673 -DE/DX = 0.0 ! ! D12 D(4,1,8,11) -120.9476 -DE/DX = 0.0 ! ! D13 D(1,2,6,5) -0.0033 -DE/DX = 0.0 ! ! D14 D(1,2,6,7) 179.9995 -DE/DX = 0.0 ! ! D15 D(3,2,6,5) 179.9953 -DE/DX = 0.0 ! ! D16 D(3,2,6,7) -0.0018 -DE/DX = 0.0 ! ! D17 D(1,4,5,6) -0.0034 -DE/DX = 0.0 ! ! D18 D(1,4,5,12) -179.9903 -DE/DX = 0.0 ! ! D19 D(4,5,6,2) 0.0041 -DE/DX = 0.0 ! ! D20 D(4,5,6,7) -179.9989 -DE/DX = 0.0 ! ! D21 D(12,5,6,2) 179.9892 -DE/DX = 0.0 ! ! D22 D(12,5,6,7) -0.0138 -DE/DX = 0.0 ! ! D23 D(4,5,12,13) 180.0121 -DE/DX = 0.0 ! ! D24 D(4,5,12,14) 0.0104 -DE/DX = 0.0 ! ! D25 D(6,5,12,13) 0.0277 -DE/DX = 0.0 ! ! D26 D(6,5,12,14) -179.974 -DE/DX = 0.0 ! ! D27 D(5,12,13,15) 179.998 -DE/DX = 0.0 ! ! D28 D(5,12,13,16) -0.0052 -DE/DX = 0.0 ! ! D29 D(14,12,13,15) -0.0003 -DE/DX = 0.0 ! ! D30 D(14,12,13,16) 179.9965 -DE/DX = 0.0 ! ! D31 D(5,12,14,17) -179.9978 -DE/DX = 0.0 ! ! D32 D(5,12,14,18) 0.0024 -DE/DX = 0.0 ! ! D33 D(13,12,14,17) 0.0004 -DE/DX = 0.0 ! ! D34 D(13,12,14,18) -179.9993 -DE/DX = 0.0 ! ! D35 D(12,13,15,19) -0.0005 -DE/DX = 0.0 ! ! D36 D(12,13,15,20) -180.0009 -DE/DX = 0.0 ! ! D37 D(16,13,15,19) 180.0028 -DE/DX = 0.0 ! ! D38 D(16,13,15,20) 0.0023 -DE/DX = 0.0 ! ! D39 D(12,14,17,19) 0.0002 -DE/DX = 0.0 ! ! D40 D(12,14,17,21) -179.9995 -DE/DX = 0.0 ! ! D41 D(18,14,17,19) 179.9999 -DE/DX = 0.0 ! ! D42 D(18,14,17,21) 0.0003 -DE/DX = 0.0 ! ! D43 D(13,15,19,17) 0.001 -DE/DX = 0.0 ! ! D44 D(13,15,19,22) -179.9991 -DE/DX = 0.0 ! ! D45 D(20,15,19,17) -179.9985 -DE/DX = 0.0 ! ! D46 D(20,15,19,22) 0.0013 -DE/DX = 0.0 ! ! D47 D(14,17,19,15) -0.0009 -DE/DX = 0.0 ! ! D48 D(14,17,19,22) 179.9993 -DE/DX = 0.0 ! ! D49 D(21,17,19,15) 179.9987 -DE/DX = 0.0 ! ! D50 D(21,17,19,22) -0.0011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.185659 1.024193 0.026625 2 6 0 2.460931 -0.411569 0.303954 3 8 0 3.500438 -0.979118 0.457511 4 7 0 0.924360 1.220653 -0.069017 5 7 0 0.217703 0.029609 0.116977 6 6 0 1.047050 -1.041204 0.353175 7 8 0 0.779882 -2.195136 0.553017 8 6 0 3.205014 2.092851 -0.122104 9 1 0 2.722392 3.049214 -0.320766 10 1 0 3.806351 2.170044 0.787349 11 1 0 3.887624 1.851993 -0.941065 12 6 0 -1.198345 0.070540 0.042463 13 6 0 -1.947428 -1.092621 0.221573 14 6 0 -1.834261 1.284905 -0.211551 15 6 0 -3.332178 -1.025086 0.143675 16 1 0 -1.453084 -2.032288 0.418177 17 6 0 -3.218472 1.329494 -0.285189 18 1 0 -1.242456 2.178506 -0.348393 19 6 0 -3.975932 0.178527 -0.108711 20 1 0 -3.909153 -1.931900 0.283628 21 1 0 -3.705826 2.277280 -0.483027 22 1 0 -5.057037 0.219888 -0.167417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487984 0.000000 3 O 2.434658 1.194265 0.000000 4 N 1.280086 2.272511 3.428178 0.000000 5 N 2.206857 2.293833 3.451065 1.397335 0.000000 6 C 2.380952 1.548522 2.456391 2.304191 1.374862 7 O 3.552095 2.463548 2.981485 3.474970 2.335736 8 C 1.484329 2.647131 3.140099 2.442321 3.638428 9 H 2.123552 3.526422 4.175946 2.576807 3.947544 10 H 2.125634 2.951026 3.181131 3.152869 4.231934 11 H 2.125644 2.951142 3.181371 3.152776 4.231887 12 C 3.515848 3.700149 4.832454 2.416829 1.418597 13 C 4.647721 4.461417 5.454154 3.699032 2.440928 14 C 4.035401 4.646767 5.833735 2.763048 2.427808 15 C 5.887255 5.827709 6.839974 4.817332 3.703342 16 H 4.768212 4.237840 5.064395 4.058475 2.670892 17 C 5.421723 5.969423 7.143182 4.149896 3.695773 18 H 3.636627 4.566083 5.754573 2.385503 2.639392 19 C 6.220826 6.477014 7.586624 5.010036 4.202342 20 H 6.778737 6.549029 7.472621 5.781504 4.572332 21 H 6.044797 6.773340 7.963603 4.767230 4.561371 22 H 7.289802 7.559151 8.663633 6.065338 5.285827 6 7 8 9 10 6 C 0.000000 7 O 1.201197 0.000000 8 C 3.834710 4.972312 0.000000 9 H 4.471296 5.660393 1.089505 0.000000 10 H 4.256097 5.316881 1.093010 1.782085 0.000000 11 H 4.256114 5.316916 1.093008 1.782098 1.759312 12 C 2.524740 3.050792 4.848339 4.937268 5.478116 13 C 2.997809 2.960340 6.067372 6.265473 6.638604 14 C 3.745884 4.419162 5.104417 4.887515 5.796359 15 C 4.384265 4.294835 7.247555 7.312554 7.847405 16 H 2.690193 2.242952 6.245522 6.618331 6.742221 17 C 4.921625 5.395594 6.470741 6.184867 7.155768 18 H 4.012551 4.902156 4.454047 4.059424 5.174982 19 C 5.189550 5.356297 7.431743 7.290635 8.082883 20 H 5.036082 4.704137 8.183802 8.315899 8.752639 21 H 5.856739 6.418524 6.922715 6.476434 7.619591 22 H 6.254698 6.357750 8.471808 8.279380 9.125478 11 12 13 14 15 11 H 0.000000 12 C 5.477954 0.000000 13 C 6.638547 1.395044 0.000000 14 C 5.796012 1.394129 2.419304 0.000000 15 C 7.847279 2.400809 1.388582 2.775968 0.000000 16 H 6.742280 2.151264 1.079817 3.397885 2.149605 17 C 7.155403 2.402756 2.781906 1.386886 2.396017 18 H 5.174514 2.144349 3.394424 1.080500 3.856432 19 C 8.082625 2.783793 2.416554 2.412758 1.388093 20 H 8.752568 3.378817 2.134621 3.859820 1.083881 21 H 7.619131 3.381316 3.865831 2.135711 3.382009 22 H 9.125199 3.867281 3.397596 3.394480 2.149855 16 17 18 19 20 16 H 0.000000 17 C 3.861722 0.000000 18 H 4.285181 2.151617 0.000000 19 C 3.395597 1.389105 3.395475 0.000000 20 H 2.461799 3.381905 4.940259 2.147625 0.000000 21 H 4.945643 1.083952 2.469023 2.148914 4.283258 22 H 4.289953 2.150678 4.291849 1.083487 2.480175 21 22 21 H 0.000000 22 H 2.481581 0.000000 Stoichiometry C10H8N2O2 Framework group C1[X(C10H8N2O2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.241105 0.895041 0.000094 2 6 0 2.470998 -0.575077 -0.000077 3 8 0 3.492871 -1.193174 -0.000165 4 7 0 0.985619 1.144793 0.000209 5 7 0 0.241017 -0.037626 0.000156 6 6 0 1.036721 -1.158831 -0.000079 7 8 0 0.732924 -2.320977 -0.000201 8 6 0 3.294629 1.940661 0.000099 9 1 0 2.842143 2.931760 0.000409 10 1 0 3.934383 1.831831 0.879611 11 1 0 3.934046 1.832202 -0.879701 12 6 0 -1.174200 0.060244 0.000057 13 6 0 -1.960348 -1.092197 0.000256 14 6 0 -1.771884 1.319755 -0.000204 15 6 0 -3.343413 -0.968540 0.000197 16 1 0 -1.495589 -2.066878 0.000402 17 6 0 -3.155137 1.420068 -0.000257 18 1 0 -1.151599 2.204474 -0.000368 19 6 0 -3.949278 0.280352 -0.000048 20 1 0 -3.949283 -1.867273 0.000337 21 1 0 -3.612648 2.402735 -0.000470 22 1 0 -5.029427 0.365340 -0.000078 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6369334 0.4452046 0.3507683 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.29045 -19.26119 -14.52951 -14.51188 -10.42192 Alpha occ. eigenvalues -- -10.41292 -10.36308 -10.34925 -10.31211 -10.29576 Alpha occ. eigenvalues -- -10.29476 -10.29407 -10.29249 -10.29048 -1.21641 Alpha occ. eigenvalues -- -1.18927 -1.15976 -1.01044 -0.95835 -0.87964 Alpha occ. eigenvalues -- -0.87264 -0.85537 -0.81973 -0.73285 -0.72876 Alpha occ. eigenvalues -- -0.68566 -0.67606 -0.63917 -0.60405 -0.59400 Alpha occ. eigenvalues -- -0.57729 -0.56657 -0.54949 -0.53901 -0.53788 Alpha occ. eigenvalues -- -0.52724 -0.51570 -0.51491 -0.50838 -0.48004 Alpha occ. eigenvalues -- -0.46291 -0.46172 -0.44795 -0.43304 -0.42304 Alpha occ. eigenvalues -- -0.38677 -0.34139 -0.34030 -0.30764 Alpha virt. eigenvalues -- -0.06002 0.04003 0.05393 0.10486 0.11946 Alpha virt. eigenvalues -- 0.12741 0.14645 0.15682 0.16777 0.18006 Alpha virt. eigenvalues -- 0.19246 0.19491 0.21300 0.22042 0.23812 Alpha virt. eigenvalues -- 0.25029 0.26022 0.26971 0.29709 0.33005 Alpha virt. eigenvalues -- 0.34258 0.34600 0.36188 0.36744 0.37642 Alpha virt. eigenvalues -- 0.38127 0.39074 0.41778 0.43607 0.43914 Alpha virt. eigenvalues -- 0.45479 0.46289 0.46781 0.47322 0.49632 Alpha virt. eigenvalues -- 0.50188 0.50511 0.51775 0.51803 0.52138 Alpha virt. eigenvalues -- 0.52842 0.55247 0.55302 0.58204 0.58334 Alpha virt. eigenvalues -- 0.59567 0.60054 0.62688 0.63212 0.63662 Alpha virt. eigenvalues -- 0.65207 0.65537 0.66078 0.67978 0.68399 Alpha virt. eigenvalues -- 0.69370 0.69429 0.70362 0.73163 0.74128 Alpha virt. eigenvalues -- 0.75123 0.75845 0.76618 0.77860 0.78345 Alpha virt. eigenvalues -- 0.80732 0.82180 0.83488 0.86693 0.86820 Alpha virt. eigenvalues -- 0.88638 0.89714 0.90973 0.93636 0.93817 Alpha virt. eigenvalues -- 0.96303 0.97457 0.99961 1.00623 1.02807 Alpha virt. eigenvalues -- 1.03346 1.06013 1.07526 1.08237 1.09815 Alpha virt. eigenvalues -- 1.11338 1.11562 1.15441 1.16568 1.16872 Alpha virt. eigenvalues -- 1.18362 1.19386 1.21792 1.22621 1.24733 Alpha virt. eigenvalues -- 1.27726 1.29455 1.30318 1.34248 1.35601 Alpha virt. eigenvalues -- 1.41525 1.41644 1.45583 1.48241 1.50501 Alpha virt. eigenvalues -- 1.51126 1.53813 1.55109 1.56002 1.56055 Alpha virt. eigenvalues -- 1.56887 1.59449 1.60612 1.61702 1.63029 Alpha virt. eigenvalues -- 1.63488 1.64714 1.65219 1.69117 1.69729 Alpha virt. eigenvalues -- 1.71279 1.73927 1.74522 1.77565 1.77609 Alpha virt. eigenvalues -- 1.78485 1.80952 1.83955 1.85823 1.86346 Alpha virt. eigenvalues -- 1.86665 1.88793 1.90778 1.95926 1.99214 Alpha virt. eigenvalues -- 1.99759 2.00056 2.00355 2.01011 2.01387 Alpha virt. eigenvalues -- 2.02867 2.05374 2.06968 2.07478 2.09165 Alpha virt. eigenvalues -- 2.09859 2.13927 2.15708 2.16228 2.20421 Alpha virt. eigenvalues -- 2.22420 2.29068 2.30817 2.35461 2.38904 Alpha virt. eigenvalues -- 2.40164 2.40350 2.43572 2.46089 2.47063 Alpha virt. eigenvalues -- 2.48262 2.53291 2.55229 2.56824 2.57570 Alpha virt. eigenvalues -- 2.59448 2.63004 2.64527 2.65023 2.68694 Alpha virt. eigenvalues -- 2.69269 2.71367 2.71776 2.72609 2.73919 Alpha virt. eigenvalues -- 2.75596 2.77806 2.79762 2.79984 2.81266 Alpha virt. eigenvalues -- 2.82630 2.86067 2.86679 2.89040 2.90865 Alpha virt. eigenvalues -- 2.91330 2.93040 2.94900 2.96887 2.98226 Alpha virt. eigenvalues -- 2.98744 2.99660 3.00288 3.01406 3.05644 Alpha virt. eigenvalues -- 3.11450 3.15104 3.20768 3.25171 3.25671 Alpha virt. eigenvalues -- 3.33395 3.36066 3.42567 3.43699 3.44833 Alpha virt. eigenvalues -- 3.49859 3.53548 3.56953 3.57711 3.59008 Alpha virt. eigenvalues -- 3.64845 3.68020 3.74849 3.80011 3.84191 Alpha virt. eigenvalues -- 3.85459 3.90772 3.95553 3.98551 3.99246 Alpha virt. eigenvalues -- 4.07607 4.10115 4.13106 4.19248 4.23107 Alpha virt. eigenvalues -- 4.24053 4.31753 4.55054 4.94385 4.94495 Alpha virt. eigenvalues -- 5.02252 5.09089 5.11813 5.25105 5.47144 Alpha virt. eigenvalues -- 5.65393 5.86407 23.63040 23.91564 23.95840 Alpha virt. eigenvalues -- 24.00299 24.04189 24.05718 24.07684 24.20786 Alpha virt. eigenvalues -- 24.24262 24.33332 35.61846 35.66873 50.06481 Alpha virt. eigenvalues -- 50.13312 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.360524 0.150792 -0.085409 0.559056 -0.079501 -0.245460 2 C 0.150792 5.030421 0.673647 -0.001020 -0.094043 0.275787 3 O -0.085409 0.673647 7.680716 0.003826 0.003185 -0.065933 4 N 0.559056 -0.001020 0.003826 6.509864 0.231575 -0.041946 5 N -0.079501 -0.094043 0.003185 0.231575 7.041182 0.232592 6 C -0.245460 0.275787 -0.065933 -0.041946 0.232592 4.775294 7 O 0.003979 -0.055319 0.003220 0.002731 -0.082074 0.659186 8 C 0.301138 -0.050084 0.010563 -0.045549 0.003965 0.007745 9 H -0.035416 0.005948 -0.000269 0.003898 -0.000491 -0.000263 10 H -0.037322 -0.001903 0.001938 0.000655 -0.000128 0.000511 11 H -0.037316 -0.001901 0.001935 0.000653 -0.000128 0.000510 12 C 0.008942 0.001497 0.000009 -0.089411 0.298603 -0.063753 13 C -0.000582 0.001236 -0.000011 0.003378 -0.046446 -0.003194 14 C 0.000206 -0.000828 0.000000 -0.003527 -0.040692 0.003873 15 C -0.000028 0.000062 0.000000 -0.000287 0.003076 0.001060 16 H -0.000324 0.001421 -0.000028 -0.000277 -0.006996 -0.002469 17 C -0.000055 0.000029 0.000000 -0.000869 0.003619 -0.000095 18 H 0.000865 0.000039 -0.000002 0.027996 -0.013865 0.000165 19 C 0.000007 -0.000006 0.000000 0.000132 0.000472 -0.000046 20 H 0.000000 -0.000001 0.000000 0.000005 -0.000170 -0.000023 21 H -0.000003 0.000000 0.000000 -0.000141 -0.000150 0.000004 22 H 0.000000 0.000000 0.000000 0.000002 0.000013 0.000001 7 8 9 10 11 12 1 C 0.003979 0.301138 -0.035416 -0.037322 -0.037316 0.008942 2 C -0.055319 -0.050084 0.005948 -0.001903 -0.001901 0.001497 3 O 0.003220 0.010563 -0.000269 0.001938 0.001935 0.000009 4 N 0.002731 -0.045549 0.003898 0.000655 0.000653 -0.089411 5 N -0.082074 0.003965 -0.000491 -0.000128 -0.000128 0.298603 6 C 0.659186 0.007745 -0.000263 0.000511 0.000510 -0.063753 7 O 7.761826 -0.000066 0.000001 -0.000006 -0.000006 -0.009175 8 C -0.000066 4.827710 0.407165 0.406741 0.406736 -0.000119 9 H 0.000001 0.407165 0.506546 -0.018650 -0.018646 -0.000067 10 H -0.000006 0.406741 -0.018650 0.521595 -0.023948 0.000013 11 H -0.000006 0.406736 -0.018646 -0.023948 0.521591 0.000013 12 C -0.009175 -0.000119 -0.000067 0.000013 0.000013 4.861211 13 C -0.002614 0.000008 0.000001 0.000000 0.000000 0.458679 14 C -0.000294 0.000070 -0.000054 -0.000004 -0.000004 0.464556 15 C 0.001293 0.000000 0.000000 0.000000 0.000000 -0.027149 16 H 0.021456 0.000005 -0.000001 0.000000 0.000000 -0.040397 17 C 0.000022 0.000001 -0.000001 0.000000 0.000000 -0.029916 18 H -0.000039 -0.000215 0.000380 -0.000008 -0.000008 -0.041038 19 C -0.000032 0.000000 0.000000 0.000000 0.000000 -0.044160 20 H -0.000030 0.000000 0.000000 0.000000 0.000000 0.007654 21 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.008350 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.001529 13 14 15 16 17 18 1 C -0.000582 0.000206 -0.000028 -0.000324 -0.000055 0.000865 2 C 0.001236 -0.000828 0.000062 0.001421 0.000029 0.000039 3 O -0.000011 0.000000 0.000000 -0.000028 0.000000 -0.000002 4 N 0.003378 -0.003527 -0.000287 -0.000277 -0.000869 0.027996 5 N -0.046446 -0.040692 0.003076 -0.006996 0.003619 -0.013865 6 C -0.003194 0.003873 0.001060 -0.002469 -0.000095 0.000165 7 O -0.002614 -0.000294 0.001293 0.021456 0.000022 -0.000039 8 C 0.000008 0.000070 0.000000 0.000005 0.000001 -0.000215 9 H 0.000001 -0.000054 0.000000 -0.000001 -0.000001 0.000380 10 H 0.000000 -0.000004 0.000000 0.000000 0.000000 -0.000008 11 H 0.000000 -0.000004 0.000000 0.000000 0.000000 -0.000008 12 C 0.458679 0.464556 -0.027149 -0.040397 -0.029916 -0.041038 13 C 4.995050 -0.044966 0.486009 0.412650 -0.042234 0.007543 14 C -0.044966 4.935992 -0.048206 0.004051 0.514548 0.414420 15 C 0.486009 -0.048206 4.877926 -0.022879 -0.049544 -0.001498 16 H 0.412650 0.004051 -0.022879 0.478492 -0.000308 -0.000159 17 C -0.042234 0.514548 -0.049544 -0.000308 4.851810 -0.034092 18 H 0.007543 0.414420 -0.001498 -0.000159 -0.034092 0.502977 19 C -0.057863 -0.057064 0.504761 0.005303 0.508958 0.006628 20 H -0.039907 -0.000618 0.423691 -0.006726 0.006985 0.000030 21 H -0.000945 -0.042926 0.007351 0.000025 0.425162 -0.007262 22 H 0.008373 0.008371 -0.042333 -0.000127 -0.042790 -0.000117 19 20 21 22 1 C 0.000007 0.000000 -0.000003 0.000000 2 C -0.000006 -0.000001 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 4 N 0.000132 0.000005 -0.000141 0.000002 5 N 0.000472 -0.000170 -0.000150 0.000013 6 C -0.000046 -0.000023 0.000004 0.000001 7 O -0.000032 -0.000030 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 -0.000001 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C -0.044160 0.007654 0.008350 -0.001529 13 C -0.057863 -0.039907 -0.000945 0.008373 14 C -0.057064 -0.000618 -0.042926 0.008371 15 C 0.504761 0.423691 0.007351 -0.042333 16 H 0.005303 -0.006726 0.000025 -0.000127 17 C 0.508958 0.006985 0.425162 -0.042790 18 H 0.006628 0.000030 -0.007262 -0.000117 19 C 4.889106 -0.040981 -0.040768 0.425925 20 H -0.040981 0.542560 -0.000237 -0.007092 21 H -0.040768 -0.000237 0.546101 -0.007219 22 H 0.425925 -0.007092 -0.007219 0.547731 Mulliken atomic charges: 1 1 C 0.135904 2 C 0.064227 3 O -0.227387 4 N -0.160747 5 N -0.453597 6 C 0.466455 7 O -0.304060 8 C -0.275813 9 H 0.149921 10 H 0.150515 11 H 0.150518 12 C 0.237186 13 C -0.134164 14 C -0.106903 15 C -0.113307 16 H 0.157287 17 C -0.111231 18 H 0.137259 19 C -0.100373 20 H 0.114859 21 H 0.112658 22 H 0.110792 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.135904 2 C 0.064227 3 O -0.227387 4 N -0.160747 5 N -0.453597 6 C 0.466455 7 O -0.304060 8 C 0.175142 12 C 0.237186 13 C 0.023124 14 C 0.030356 15 C 0.001552 17 C 0.001427 19 C 0.010419 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2985.0660 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3501 Y= 3.3835 Z= 0.0001 Tot= 3.4016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.9174 YY= -81.9211 ZZ= -80.7111 XY= 9.6647 XZ= 0.0010 YZ= -0.0029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.5991 YY= -3.4045 ZZ= -2.1946 XY= 9.6647 XZ= 0.0010 YZ= -0.0029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.8848 YYY= 16.8956 ZZZ= -0.0020 XYY= -9.2413 XXY= 29.5389 XXZ= 0.0023 XZZ= 22.5486 YZZ= -5.7124 YYZ= 0.0015 XYZ= 0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2886.4890 YYYY= -866.4391 ZZZZ= -87.3027 XXXY= 100.2111 XXXZ= 0.0174 YYYX= 21.2508 YYYZ= -0.0126 ZZZX= -0.0055 ZZZY= 0.0034 XXYY= -605.6325 XXZZ= -536.7039 YYZZ= -162.1480 XXYZ= -0.0186 YYXZ= 0.0056 ZZXY= -3.5316 N-N= 8.230321798737D+02 E-N=-3.152552778493D+03 KE= 6.435169800857D+02 1\1\GINC-CX1-1-11-4\FOpt\RwB97XD\6-311G(d,p)\C10H8N2O2\RZEPA\17-Nov-20 12\0\\# opt rwb97xd/6-311g(d,p) freq integral=grid=ultrafine\\Title Ca rd Required\\0,1\C,2.1856594414,1.0241930878,0.0266247632\C,2.46093054 92,-0.4115687492,0.3039539406\O,3.5004383103,-0.9791176592,0.457511492 7\N,0.9243595949,1.2206531755,-0.0690168148\N,0.2177025163,0.029608962 9,0.116977365\C,1.0470496763,-1.0412035924,0.3531748443\O,0.7798815,-2 .1951357939,0.5530166134\C,3.205014244,2.0928509367,-0.1221039252\H,2. 7223924832,3.0492139892,-0.3207663333\H,3.8063514735,2.1700440135,0.78 73492635\H,3.8876242536,1.8519933556,-0.9410649281\C,-1.1983448056,0.0 705400424,0.0424626751\C,-1.9474277334,-1.092620643,0.2215727679\C,-1. 8342610648,1.2849051344,-0.2115512396\C,-3.3321776629,-1.0250861332,0. 1436749514\H,-1.453083672,-2.0322879968,0.4181766063\C,-3.2184723938,1 .32949374,-0.2851887078\H,-1.2424561263,2.1785058752,-0.3483925583\C,- 3.9759320154,0.1785269395,-0.1087110345\H,-3.9091527578,-1.9318999997, 0.2836280002\H,-3.7058258348,2.2772796837,-0.4830266919\H,-5.057036975 8,0.219887631,-0.1674170503\\Version=EM64L-G09RevC.01\State=1-A\HF=-64 5.7320997\RMSD=9.050e-09\RMSF=8.625e-06\Dipole=-0.1789204,1.3028001,-0 .2484148\Quadrupole=3.6974764,-1.9411764,-1.7563,7.2950162,-1.0914024, 0.3993783\PG=C01 [X(C10H8N2O2)]\\@ DISAPPOINTMENT IS THE NURSE OF WISDOM. SIR BOYLE ROCHE Job cpu time: 0 days 5 hours 14 minutes 24.5 seconds. File lengths (MBytes): RWF= 65 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 17 08:29:28 2012. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-311G(d,p) Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.1856594414,1.0241930878,0.0266247632 C,0,2.4609305492,-0.4115687492,0.3039539406 O,0,3.5004383103,-0.9791176592,0.4575114927 N,0,0.9243595949,1.2206531755,-0.0690168148 N,0,0.2177025163,0.0296089629,0.116977365 C,0,1.0470496763,-1.0412035924,0.3531748443 O,0,0.7798815,-2.1951357939,0.5530166134 C,0,3.205014244,2.0928509367,-0.1221039252 H,0,2.7223924832,3.0492139892,-0.3207663333 H,0,3.8063514735,2.1700440135,0.7873492635 H,0,3.8876242536,1.8519933556,-0.9410649281 C,0,-1.1983448056,0.0705400424,0.0424626751 C,0,-1.9474277334,-1.092620643,0.2215727679 C,0,-1.8342610648,1.2849051344,-0.2115512396 C,0,-3.3321776629,-1.0250861332,0.1436749514 H,0,-1.453083672,-2.0322879968,0.4181766063 C,0,-3.2184723938,1.32949374,-0.2851887078 H,0,-1.2424561263,2.1785058752,-0.3483925583 C,0,-3.9759320154,0.1785269395,-0.1087110345 H,0,-3.9091527578,-1.9318999997,0.2836280002 H,0,-3.7058258348,2.2772796837,-0.4830266919 H,0,-5.0570369758,0.219887631,-0.1674170503 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.488 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.2801 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4843 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.1943 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.5485 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.3973 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3749 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4186 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.2012 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0895 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.093 calculate D2E/DX2 analytically ! ! R12 R(8,11) 1.093 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.395 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3941 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.3886 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0798 calculate D2E/DX2 analytically ! ! R17 R(14,17) 1.3869 calculate D2E/DX2 analytically ! ! R18 R(14,18) 1.0805 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.3881 calculate D2E/DX2 analytically ! ! R20 R(15,20) 1.0839 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.3891 calculate D2E/DX2 analytically ! ! R22 R(17,21) 1.084 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.0835 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 110.1387 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 125.8965 calculate D2E/DX2 analytically ! ! A3 A(4,1,8) 123.9648 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 130.0562 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 103.2586 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 126.6852 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 110.9489 calculate D2E/DX2 analytically ! ! A8 A(4,5,6) 112.4375 calculate D2E/DX2 analytically ! ! A9 A(4,5,12) 118.2438 calculate D2E/DX2 analytically ! ! A10 A(6,5,12) 129.3188 calculate D2E/DX2 analytically ! ! A11 A(2,6,5) 103.2163 calculate D2E/DX2 analytically ! ! A12 A(2,6,7) 126.7963 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 129.9874 calculate D2E/DX2 analytically ! ! A14 A(1,8,9) 110.2452 calculate D2E/DX2 analytically ! ! A15 A(1,8,10) 110.2 calculate D2E/DX2 analytically ! ! A16 A(1,8,11) 110.2009 calculate D2E/DX2 analytically ! ! A17 A(9,8,10) 109.4774 calculate D2E/DX2 analytically ! ! A18 A(9,8,11) 109.4787 calculate D2E/DX2 analytically ! ! A19 A(10,8,11) 107.1823 calculate D2E/DX2 analytically ! ! A20 A(5,12,13) 120.3442 calculate D2E/DX2 analytically ! ! A21 A(5,12,14) 119.342 calculate D2E/DX2 analytically ! ! A22 A(13,12,14) 120.3137 calculate D2E/DX2 analytically ! ! A23 A(12,13,15) 119.1911 calculate D2E/DX2 analytically ! ! A24 A(12,13,16) 120.2065 calculate D2E/DX2 analytically ! ! A25 A(15,13,16) 120.6024 calculate D2E/DX2 analytically ! ! A26 A(12,14,17) 119.5339 calculate D2E/DX2 analytically ! ! A27 A(12,14,18) 119.5793 calculate D2E/DX2 analytically ! ! A28 A(17,14,18) 120.8869 calculate D2E/DX2 analytically ! ! A29 A(13,15,19) 120.9881 calculate D2E/DX2 analytically ! ! A30 A(13,15,20) 118.8763 calculate D2E/DX2 analytically ! ! A31 A(19,15,20) 120.1356 calculate D2E/DX2 analytically ! ! A32 A(14,17,19) 120.7205 calculate D2E/DX2 analytically ! ! A33 A(14,17,21) 119.1136 calculate D2E/DX2 analytically ! ! A34 A(19,17,21) 120.1659 calculate D2E/DX2 analytically ! ! A35 A(15,19,17) 119.2527 calculate D2E/DX2 analytically ! ! A36 A(15,19,22) 120.3779 calculate D2E/DX2 analytically ! ! A37 A(17,19,22) 120.3695 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -179.997 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 0.0016 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 0.0045 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,6) -179.9969 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,5) 0.0008 calculate D2E/DX2 analytically ! ! D6 D(8,1,4,5) 179.9994 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,9) -179.9907 calculate D2E/DX2 analytically ! ! D8 D(2,1,8,10) -59.0344 calculate D2E/DX2 analytically ! ! D9 D(2,1,8,11) 59.0508 calculate D2E/DX2 analytically ! ! D10 D(4,1,8,9) 0.011 calculate D2E/DX2 analytically ! ! D11 D(4,1,8,10) 120.9673 calculate D2E/DX2 analytically ! ! D12 D(4,1,8,11) -120.9476 calculate D2E/DX2 analytically ! ! D13 D(1,2,6,5) -0.0033 calculate D2E/DX2 analytically ! ! D14 D(1,2,6,7) 179.9995 calculate D2E/DX2 analytically ! ! D15 D(3,2,6,5) 179.9953 calculate D2E/DX2 analytically ! ! D16 D(3,2,6,7) -0.0018 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,6) -0.0034 calculate D2E/DX2 analytically ! ! D18 D(1,4,5,12) -179.9903 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,2) 0.0041 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,7) -179.9989 calculate D2E/DX2 analytically ! ! D21 D(12,5,6,2) 179.9892 calculate D2E/DX2 analytically ! ! D22 D(12,5,6,7) -0.0138 calculate D2E/DX2 analytically ! ! D23 D(4,5,12,13) -179.9879 calculate D2E/DX2 analytically ! ! D24 D(4,5,12,14) 0.0104 calculate D2E/DX2 analytically ! ! D25 D(6,5,12,13) 0.0277 calculate D2E/DX2 analytically ! ! D26 D(6,5,12,14) -179.974 calculate D2E/DX2 analytically ! ! D27 D(5,12,13,15) 179.998 calculate D2E/DX2 analytically ! ! D28 D(5,12,13,16) -0.0052 calculate D2E/DX2 analytically ! ! D29 D(14,12,13,15) -0.0003 calculate D2E/DX2 analytically ! ! D30 D(14,12,13,16) 179.9965 calculate D2E/DX2 analytically ! ! D31 D(5,12,14,17) -179.9978 calculate D2E/DX2 analytically ! ! D32 D(5,12,14,18) 0.0024 calculate D2E/DX2 analytically ! ! D33 D(13,12,14,17) 0.0004 calculate D2E/DX2 analytically ! ! D34 D(13,12,14,18) -179.9993 calculate D2E/DX2 analytically ! ! D35 D(12,13,15,19) -0.0005 calculate D2E/DX2 analytically ! ! D36 D(12,13,15,20) 179.9991 calculate D2E/DX2 analytically ! ! D37 D(16,13,15,19) -179.9972 calculate D2E/DX2 analytically ! ! D38 D(16,13,15,20) 0.0023 calculate D2E/DX2 analytically ! ! D39 D(12,14,17,19) 0.0002 calculate D2E/DX2 analytically ! ! D40 D(12,14,17,21) -179.9995 calculate D2E/DX2 analytically ! ! D41 D(18,14,17,19) 179.9999 calculate D2E/DX2 analytically ! ! D42 D(18,14,17,21) 0.0003 calculate D2E/DX2 analytically ! ! D43 D(13,15,19,17) 0.001 calculate D2E/DX2 analytically ! ! D44 D(13,15,19,22) -179.9991 calculate D2E/DX2 analytically ! ! D45 D(20,15,19,17) -179.9985 calculate D2E/DX2 analytically ! ! D46 D(20,15,19,22) 0.0013 calculate D2E/DX2 analytically ! ! D47 D(14,17,19,15) -0.0009 calculate D2E/DX2 analytically ! ! D48 D(14,17,19,22) 179.9993 calculate D2E/DX2 analytically ! ! D49 D(21,17,19,15) 179.9987 calculate D2E/DX2 analytically ! ! D50 D(21,17,19,22) -0.0011 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.185659 1.024193 0.026625 2 6 0 2.460931 -0.411569 0.303954 3 8 0 3.500438 -0.979118 0.457511 4 7 0 0.924360 1.220653 -0.069017 5 7 0 0.217703 0.029609 0.116977 6 6 0 1.047050 -1.041204 0.353175 7 8 0 0.779882 -2.195136 0.553017 8 6 0 3.205014 2.092851 -0.122104 9 1 0 2.722392 3.049214 -0.320766 10 1 0 3.806351 2.170044 0.787349 11 1 0 3.887624 1.851993 -0.941065 12 6 0 -1.198345 0.070540 0.042463 13 6 0 -1.947428 -1.092621 0.221573 14 6 0 -1.834261 1.284905 -0.211551 15 6 0 -3.332178 -1.025086 0.143675 16 1 0 -1.453084 -2.032288 0.418177 17 6 0 -3.218472 1.329494 -0.285189 18 1 0 -1.242456 2.178506 -0.348393 19 6 0 -3.975932 0.178527 -0.108711 20 1 0 -3.909153 -1.931900 0.283628 21 1 0 -3.705826 2.277280 -0.483027 22 1 0 -5.057037 0.219888 -0.167417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487984 0.000000 3 O 2.434658 1.194265 0.000000 4 N 1.280086 2.272511 3.428178 0.000000 5 N 2.206857 2.293833 3.451065 1.397335 0.000000 6 C 2.380952 1.548522 2.456391 2.304191 1.374862 7 O 3.552095 2.463548 2.981485 3.474970 2.335736 8 C 1.484329 2.647131 3.140099 2.442321 3.638428 9 H 2.123552 3.526422 4.175946 2.576807 3.947544 10 H 2.125634 2.951026 3.181131 3.152869 4.231934 11 H 2.125644 2.951142 3.181371 3.152776 4.231887 12 C 3.515848 3.700149 4.832454 2.416829 1.418597 13 C 4.647721 4.461417 5.454154 3.699032 2.440928 14 C 4.035401 4.646767 5.833735 2.763048 2.427808 15 C 5.887255 5.827709 6.839974 4.817332 3.703342 16 H 4.768212 4.237840 5.064395 4.058475 2.670892 17 C 5.421723 5.969423 7.143182 4.149896 3.695773 18 H 3.636627 4.566083 5.754573 2.385503 2.639392 19 C 6.220826 6.477014 7.586624 5.010036 4.202342 20 H 6.778737 6.549029 7.472621 5.781504 4.572332 21 H 6.044797 6.773340 7.963603 4.767230 4.561371 22 H 7.289802 7.559151 8.663633 6.065338 5.285827 6 7 8 9 10 6 C 0.000000 7 O 1.201197 0.000000 8 C 3.834710 4.972312 0.000000 9 H 4.471296 5.660393 1.089505 0.000000 10 H 4.256097 5.316881 1.093010 1.782085 0.000000 11 H 4.256114 5.316916 1.093008 1.782098 1.759312 12 C 2.524740 3.050792 4.848339 4.937268 5.478116 13 C 2.997809 2.960340 6.067372 6.265473 6.638604 14 C 3.745884 4.419162 5.104417 4.887515 5.796359 15 C 4.384265 4.294835 7.247555 7.312554 7.847405 16 H 2.690193 2.242952 6.245522 6.618331 6.742221 17 C 4.921625 5.395594 6.470741 6.184867 7.155768 18 H 4.012551 4.902156 4.454047 4.059424 5.174982 19 C 5.189550 5.356297 7.431743 7.290635 8.082883 20 H 5.036082 4.704137 8.183802 8.315899 8.752639 21 H 5.856739 6.418524 6.922715 6.476434 7.619591 22 H 6.254698 6.357750 8.471808 8.279380 9.125478 11 12 13 14 15 11 H 0.000000 12 C 5.477954 0.000000 13 C 6.638547 1.395044 0.000000 14 C 5.796012 1.394129 2.419304 0.000000 15 C 7.847279 2.400809 1.388582 2.775968 0.000000 16 H 6.742280 2.151264 1.079817 3.397885 2.149605 17 C 7.155403 2.402756 2.781906 1.386886 2.396017 18 H 5.174514 2.144349 3.394424 1.080500 3.856432 19 C 8.082625 2.783793 2.416554 2.412758 1.388093 20 H 8.752568 3.378817 2.134621 3.859820 1.083881 21 H 7.619131 3.381316 3.865831 2.135711 3.382009 22 H 9.125199 3.867281 3.397596 3.394480 2.149855 16 17 18 19 20 16 H 0.000000 17 C 3.861722 0.000000 18 H 4.285181 2.151617 0.000000 19 C 3.395597 1.389105 3.395475 0.000000 20 H 2.461799 3.381905 4.940259 2.147625 0.000000 21 H 4.945643 1.083952 2.469023 2.148914 4.283258 22 H 4.289953 2.150678 4.291849 1.083487 2.480175 21 22 21 H 0.000000 22 H 2.481581 0.000000 Stoichiometry C10H8N2O2 Framework group C1[X(C10H8N2O2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.241105 0.895041 0.000094 2 6 0 2.470998 -0.575077 -0.000077 3 8 0 3.492871 -1.193174 -0.000165 4 7 0 0.985619 1.144793 0.000209 5 7 0 0.241017 -0.037626 0.000156 6 6 0 1.036721 -1.158831 -0.000079 7 8 0 0.732924 -2.320977 -0.000201 8 6 0 3.294629 1.940661 0.000099 9 1 0 2.842143 2.931760 0.000409 10 1 0 3.934383 1.831831 0.879611 11 1 0 3.934046 1.832202 -0.879701 12 6 0 -1.174200 0.060244 0.000057 13 6 0 -1.960348 -1.092197 0.000256 14 6 0 -1.771884 1.319755 -0.000204 15 6 0 -3.343413 -0.968540 0.000197 16 1 0 -1.495589 -2.066878 0.000402 17 6 0 -3.155137 1.420068 -0.000257 18 1 0 -1.151599 2.204474 -0.000368 19 6 0 -3.949278 0.280352 -0.000048 20 1 0 -3.949283 -1.867273 0.000337 21 1 0 -3.612648 2.402735 -0.000470 22 1 0 -5.029427 0.365340 -0.000078 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6369334 0.4452046 0.3507683 Standard basis: 6-311G(d,p) (5D, 7F) There are 300 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 300 basis functions, 512 primitive gaussians, 314 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 823.0436904527 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 823.0321798737 Hartrees. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T NBF= 300 NBsUse= 300 1.00D-06 NBFU= 300 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -645.732099695 A.U. after 1 cycles Convg = 0.3406D-08 -V/T = 2.0034 Range of M.O.s used for correlation: 1 300 NBasis= 300 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 300 NOA= 49 NOB= 49 NVA= 251 NVB= 251 **** Warning!!: The largest alpha MO coefficient is 0.14432683D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5. 66 vectors produced by pass 0 Test12= 1.78D-14 1.45D-09 XBig12= 9.12D+01 5.39D+00. AX will form 66 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 66 vectors produced by pass 1 Test12= 1.78D-14 1.45D-09 XBig12= 1.12D+01 6.22D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 66 vectors produced by pass 2 Test12= 1.78D-14 1.45D-09 XBig12= 3.30D-01 1.15D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 66 vectors produced by pass 3 Test12= 1.78D-14 1.45D-09 XBig12= 4.68D-03 1.00D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 66 vectors produced by pass 4 Test12= 1.78D-14 1.45D-09 XBig12= 6.16D-05 1.14D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 66 vectors produced by pass 5 Test12= 1.78D-14 1.45D-09 XBig12= 3.79D-07 6.97D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 64 vectors produced by pass 6 Test12= 1.78D-14 1.45D-09 XBig12= 1.64D-09 4.41D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 30 vectors produced by pass 7 Test12= 1.78D-14 1.45D-09 XBig12= 7.55D-12 3.40D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.78D-14 1.45D-09 XBig12= 3.77D-14 2.30D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.78D-14 1.45D-09 XBig12= 1.74D-16 1.67D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 495 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 123.38 Bohr**3. 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.29045 -19.26119 -14.52951 -14.51188 -10.42192 Alpha occ. eigenvalues -- -10.41292 -10.36308 -10.34925 -10.31211 -10.29576 Alpha occ. eigenvalues -- -10.29476 -10.29407 -10.29248 -10.29048 -1.21641 Alpha occ. eigenvalues -- -1.18927 -1.15976 -1.01044 -0.95835 -0.87964 Alpha occ. eigenvalues -- -0.87264 -0.85537 -0.81973 -0.73285 -0.72876 Alpha occ. eigenvalues -- -0.68566 -0.67606 -0.63917 -0.60405 -0.59400 Alpha occ. eigenvalues -- -0.57729 -0.56657 -0.54949 -0.53901 -0.53788 Alpha occ. eigenvalues -- -0.52724 -0.51570 -0.51491 -0.50838 -0.48004 Alpha occ. eigenvalues -- -0.46291 -0.46172 -0.44795 -0.43304 -0.42304 Alpha occ. eigenvalues -- -0.38677 -0.34139 -0.34030 -0.30764 Alpha virt. eigenvalues -- -0.06002 0.04003 0.05393 0.10486 0.11946 Alpha virt. eigenvalues -- 0.12741 0.14645 0.15682 0.16777 0.18006 Alpha virt. eigenvalues -- 0.19246 0.19491 0.21300 0.22042 0.23812 Alpha virt. eigenvalues -- 0.25029 0.26022 0.26971 0.29709 0.33005 Alpha virt. eigenvalues -- 0.34258 0.34600 0.36188 0.36744 0.37642 Alpha virt. eigenvalues -- 0.38127 0.39074 0.41778 0.43607 0.43914 Alpha virt. eigenvalues -- 0.45479 0.46289 0.46781 0.47322 0.49632 Alpha virt. eigenvalues -- 0.50188 0.50511 0.51775 0.51803 0.52138 Alpha virt. eigenvalues -- 0.52842 0.55247 0.55302 0.58204 0.58334 Alpha virt. eigenvalues -- 0.59567 0.60054 0.62688 0.63212 0.63662 Alpha virt. eigenvalues -- 0.65207 0.65537 0.66078 0.67978 0.68399 Alpha virt. eigenvalues -- 0.69370 0.69429 0.70362 0.73163 0.74128 Alpha virt. eigenvalues -- 0.75123 0.75845 0.76618 0.77860 0.78345 Alpha virt. eigenvalues -- 0.80732 0.82180 0.83488 0.86693 0.86820 Alpha virt. eigenvalues -- 0.88638 0.89714 0.90973 0.93636 0.93817 Alpha virt. eigenvalues -- 0.96303 0.97457 0.99961 1.00623 1.02807 Alpha virt. eigenvalues -- 1.03346 1.06013 1.07526 1.08237 1.09815 Alpha virt. eigenvalues -- 1.11338 1.11562 1.15441 1.16568 1.16872 Alpha virt. eigenvalues -- 1.18362 1.19386 1.21792 1.22621 1.24733 Alpha virt. eigenvalues -- 1.27726 1.29455 1.30318 1.34248 1.35601 Alpha virt. eigenvalues -- 1.41525 1.41644 1.45583 1.48241 1.50501 Alpha virt. eigenvalues -- 1.51126 1.53813 1.55109 1.56002 1.56055 Alpha virt. eigenvalues -- 1.56887 1.59449 1.60612 1.61702 1.63029 Alpha virt. eigenvalues -- 1.63488 1.64714 1.65219 1.69117 1.69729 Alpha virt. eigenvalues -- 1.71279 1.73927 1.74522 1.77565 1.77609 Alpha virt. eigenvalues -- 1.78485 1.80952 1.83955 1.85823 1.86346 Alpha virt. eigenvalues -- 1.86665 1.88793 1.90778 1.95926 1.99214 Alpha virt. eigenvalues -- 1.99759 2.00056 2.00355 2.01011 2.01387 Alpha virt. eigenvalues -- 2.02867 2.05374 2.06968 2.07478 2.09165 Alpha virt. eigenvalues -- 2.09859 2.13927 2.15708 2.16228 2.20421 Alpha virt. eigenvalues -- 2.22420 2.29068 2.30817 2.35461 2.38904 Alpha virt. eigenvalues -- 2.40164 2.40350 2.43572 2.46089 2.47063 Alpha virt. eigenvalues -- 2.48262 2.53291 2.55229 2.56824 2.57570 Alpha virt. eigenvalues -- 2.59448 2.63004 2.64527 2.65023 2.68694 Alpha virt. eigenvalues -- 2.69269 2.71367 2.71776 2.72609 2.73919 Alpha virt. eigenvalues -- 2.75596 2.77806 2.79762 2.79984 2.81266 Alpha virt. eigenvalues -- 2.82630 2.86067 2.86679 2.89040 2.90865 Alpha virt. eigenvalues -- 2.91330 2.93040 2.94900 2.96887 2.98226 Alpha virt. eigenvalues -- 2.98744 2.99660 3.00288 3.01406 3.05644 Alpha virt. eigenvalues -- 3.11450 3.15104 3.20768 3.25171 3.25671 Alpha virt. eigenvalues -- 3.33395 3.36066 3.42567 3.43699 3.44833 Alpha virt. eigenvalues -- 3.49859 3.53548 3.56953 3.57711 3.59008 Alpha virt. eigenvalues -- 3.64845 3.68020 3.74849 3.80011 3.84191 Alpha virt. eigenvalues -- 3.85459 3.90772 3.95553 3.98551 3.99246 Alpha virt. eigenvalues -- 4.07607 4.10115 4.13106 4.19248 4.23107 Alpha virt. eigenvalues -- 4.24053 4.31753 4.55054 4.94385 4.94495 Alpha virt. eigenvalues -- 5.02252 5.09089 5.11813 5.25105 5.47144 Alpha virt. eigenvalues -- 5.65393 5.86407 23.63040 23.91564 23.95840 Alpha virt. eigenvalues -- 24.00299 24.04189 24.05718 24.07684 24.20786 Alpha virt. eigenvalues -- 24.24262 24.33332 35.61846 35.66873 50.06481 Alpha virt. eigenvalues -- 50.13312 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.360523 0.150792 -0.085408 0.559056 -0.079501 -0.245460 2 C 0.150792 5.030419 0.673647 -0.001020 -0.094043 0.275787 3 O -0.085408 0.673647 7.680717 0.003826 0.003185 -0.065933 4 N 0.559056 -0.001020 0.003826 6.509865 0.231575 -0.041946 5 N -0.079501 -0.094043 0.003185 0.231575 7.041182 0.232592 6 C -0.245460 0.275787 -0.065933 -0.041946 0.232592 4.775293 7 O 0.003979 -0.055319 0.003220 0.002731 -0.082074 0.659186 8 C 0.301138 -0.050084 0.010563 -0.045549 0.003965 0.007745 9 H -0.035416 0.005948 -0.000269 0.003898 -0.000491 -0.000263 10 H -0.037322 -0.001903 0.001938 0.000655 -0.000128 0.000511 11 H -0.037316 -0.001901 0.001935 0.000653 -0.000128 0.000510 12 C 0.008942 0.001497 0.000009 -0.089411 0.298603 -0.063753 13 C -0.000582 0.001236 -0.000011 0.003378 -0.046446 -0.003194 14 C 0.000206 -0.000828 0.000000 -0.003527 -0.040692 0.003873 15 C -0.000028 0.000062 0.000000 -0.000287 0.003076 0.001060 16 H -0.000324 0.001421 -0.000028 -0.000277 -0.006996 -0.002469 17 C -0.000055 0.000029 0.000000 -0.000869 0.003619 -0.000095 18 H 0.000865 0.000039 -0.000002 0.027996 -0.013865 0.000165 19 C 0.000007 -0.000006 0.000000 0.000132 0.000472 -0.000046 20 H 0.000000 -0.000001 0.000000 0.000005 -0.000170 -0.000023 21 H -0.000003 0.000000 0.000000 -0.000141 -0.000150 0.000004 22 H 0.000000 0.000000 0.000000 0.000002 0.000013 0.000001 7 8 9 10 11 12 1 C 0.003979 0.301138 -0.035416 -0.037322 -0.037316 0.008942 2 C -0.055319 -0.050084 0.005948 -0.001903 -0.001901 0.001497 3 O 0.003220 0.010563 -0.000269 0.001938 0.001935 0.000009 4 N 0.002731 -0.045549 0.003898 0.000655 0.000653 -0.089411 5 N -0.082074 0.003965 -0.000491 -0.000128 -0.000128 0.298603 6 C 0.659186 0.007745 -0.000263 0.000511 0.000510 -0.063753 7 O 7.761827 -0.000066 0.000001 -0.000006 -0.000006 -0.009175 8 C -0.000066 4.827710 0.407165 0.406741 0.406736 -0.000119 9 H 0.000001 0.407165 0.506546 -0.018650 -0.018646 -0.000067 10 H -0.000006 0.406741 -0.018650 0.521595 -0.023948 0.000013 11 H -0.000006 0.406736 -0.018646 -0.023948 0.521591 0.000013 12 C -0.009175 -0.000119 -0.000067 0.000013 0.000013 4.861211 13 C -0.002614 0.000008 0.000001 0.000000 0.000000 0.458679 14 C -0.000294 0.000070 -0.000054 -0.000004 -0.000004 0.464556 15 C 0.001293 0.000000 0.000000 0.000000 0.000000 -0.027149 16 H 0.021456 0.000005 -0.000001 0.000000 0.000000 -0.040397 17 C 0.000022 0.000001 -0.000001 0.000000 0.000000 -0.029916 18 H -0.000039 -0.000215 0.000380 -0.000008 -0.000008 -0.041038 19 C -0.000032 0.000000 0.000000 0.000000 0.000000 -0.044160 20 H -0.000030 0.000000 0.000000 0.000000 0.000000 0.007654 21 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.008350 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.001529 13 14 15 16 17 18 1 C -0.000582 0.000206 -0.000028 -0.000324 -0.000055 0.000865 2 C 0.001236 -0.000828 0.000062 0.001421 0.000029 0.000039 3 O -0.000011 0.000000 0.000000 -0.000028 0.000000 -0.000002 4 N 0.003378 -0.003527 -0.000287 -0.000277 -0.000869 0.027996 5 N -0.046446 -0.040692 0.003076 -0.006996 0.003619 -0.013865 6 C -0.003194 0.003873 0.001060 -0.002469 -0.000095 0.000165 7 O -0.002614 -0.000294 0.001293 0.021456 0.000022 -0.000039 8 C 0.000008 0.000070 0.000000 0.000005 0.000001 -0.000215 9 H 0.000001 -0.000054 0.000000 -0.000001 -0.000001 0.000380 10 H 0.000000 -0.000004 0.000000 0.000000 0.000000 -0.000008 11 H 0.000000 -0.000004 0.000000 0.000000 0.000000 -0.000008 12 C 0.458679 0.464556 -0.027149 -0.040397 -0.029916 -0.041038 13 C 4.995049 -0.044966 0.486009 0.412650 -0.042234 0.007543 14 C -0.044966 4.935991 -0.048206 0.004051 0.514548 0.414420 15 C 0.486009 -0.048206 4.877927 -0.022879 -0.049544 -0.001498 16 H 0.412650 0.004051 -0.022879 0.478492 -0.000308 -0.000159 17 C -0.042234 0.514548 -0.049544 -0.000308 4.851810 -0.034092 18 H 0.007543 0.414420 -0.001498 -0.000159 -0.034092 0.502977 19 C -0.057863 -0.057064 0.504761 0.005303 0.508958 0.006628 20 H -0.039907 -0.000618 0.423691 -0.006726 0.006985 0.000030 21 H -0.000945 -0.042926 0.007351 0.000025 0.425162 -0.007262 22 H 0.008373 0.008371 -0.042333 -0.000127 -0.042790 -0.000117 19 20 21 22 1 C 0.000007 0.000000 -0.000003 0.000000 2 C -0.000006 -0.000001 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 4 N 0.000132 0.000005 -0.000141 0.000002 5 N 0.000472 -0.000170 -0.000150 0.000013 6 C -0.000046 -0.000023 0.000004 0.000001 7 O -0.000032 -0.000030 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 -0.000001 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C -0.044160 0.007654 0.008350 -0.001529 13 C -0.057863 -0.039907 -0.000945 0.008373 14 C -0.057064 -0.000618 -0.042926 0.008371 15 C 0.504761 0.423691 0.007351 -0.042333 16 H 0.005303 -0.006726 0.000025 -0.000127 17 C 0.508958 0.006985 0.425162 -0.042790 18 H 0.006628 0.000030 -0.007262 -0.000117 19 C 4.889106 -0.040981 -0.040768 0.425925 20 H -0.040981 0.542560 -0.000237 -0.007092 21 H -0.040768 -0.000237 0.546101 -0.007219 22 H 0.425925 -0.007092 -0.007219 0.547731 Mulliken atomic charges: 1 1 C 0.135904 2 C 0.064228 3 O -0.227388 4 N -0.160747 5 N -0.453597 6 C 0.466455 7 O -0.304060 8 C -0.275813 9 H 0.149921 10 H 0.150515 11 H 0.150518 12 C 0.237187 13 C -0.134163 14 C -0.106903 15 C -0.113307 16 H 0.157287 17 C -0.111231 18 H 0.137259 19 C -0.100374 20 H 0.114859 21 H 0.112658 22 H 0.110792 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.135904 2 C 0.064228 3 O -0.227388 4 N -0.160747 5 N -0.453597 6 C 0.466455 7 O -0.304060 8 C 0.175141 12 C 0.237187 13 C 0.023124 14 C 0.030356 15 C 0.001552 17 C 0.001427 19 C 0.010418 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.083567 2 C 0.630047 3 O -0.596489 4 N 0.094680 5 N -0.859941 6 C 0.819741 7 O -0.681045 8 C -0.020909 9 H 0.025350 10 H 0.016257 11 H 0.016251 12 C 0.538289 13 C -0.191502 14 C -0.149871 15 C 0.031397 16 H 0.120506 17 C 0.023900 18 H 0.095135 19 C -0.098664 20 H 0.033994 21 H 0.032379 22 H 0.036929 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.083567 2 C 0.630047 3 O -0.596489 4 N 0.094680 5 N -0.859941 6 C 0.819741 7 O -0.681045 8 C 0.036949 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.538289 13 C -0.070996 14 C -0.054736 15 C 0.065390 16 H 0.000000 17 C 0.056279 18 H 0.000000 19 C -0.061735 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2985.0660 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3501 Y= 3.3835 Z= 0.0001 Tot= 3.4016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.9174 YY= -81.9211 ZZ= -80.7111 XY= 9.6647 XZ= 0.0010 YZ= -0.0029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.5991 YY= -3.4045 ZZ= -2.1946 XY= 9.6647 XZ= 0.0010 YZ= -0.0029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.8849 YYY= 16.8956 ZZZ= -0.0020 XYY= -9.2414 XXY= 29.5389 XXZ= 0.0023 XZZ= 22.5486 YZZ= -5.7124 YYZ= 0.0015 XYZ= 0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2886.4896 YYYY= -866.4392 ZZZZ= -87.3027 XXXY= 100.2112 XXXZ= 0.0174 YYYX= 21.2508 YYYZ= -0.0126 ZZZX= -0.0055 ZZZY= 0.0034 XXYY= -605.6326 XXZZ= -536.7039 YYZZ= -162.1480 XXYZ= -0.0186 YYXZ= 0.0056 ZZXY= -3.5316 N-N= 8.230321798737D+02 E-N=-3.152552782334D+03 KE= 6.435169844741D+02 Exact polarizability: 184.702 1.641 128.351 -0.001 -0.005 57.100 Approx polarizability: 183.009 -5.491 158.996 -0.002 -0.005 73.783 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Full mass-weighted force constant matrix: Low frequencies --- -3.9186 -1.2530 -0.0004 0.0003 0.0006 4.5869 Low frequencies --- 22.7645 63.7958 105.9606 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 22.7594 63.7951 105.9596 Red. masses -- 4.2797 6.9537 1.5491 Frc consts -- 0.0013 0.0167 0.0102 IR Inten -- 0.6356 0.1494 1.0938 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.00 -0.02 0.00 0.00 -0.01 2 6 0.00 0.00 0.04 0.00 0.00 0.09 0.00 0.00 0.02 3 8 0.00 0.00 0.11 0.00 0.00 0.35 0.00 0.00 0.12 4 7 0.00 0.00 -0.11 0.00 0.00 -0.21 0.00 0.00 0.04 5 7 0.00 0.00 -0.04 0.00 0.00 -0.28 0.00 0.00 0.04 6 6 0.00 0.00 0.07 0.00 0.00 -0.14 0.00 0.00 -0.02 7 8 0.00 0.00 0.15 0.00 0.00 -0.17 0.00 0.00 -0.10 8 6 0.00 0.00 -0.15 0.00 0.00 0.12 0.00 0.00 -0.10 9 1 0.00 0.00 -0.24 0.00 0.00 -0.02 0.00 0.00 0.40 10 1 -0.01 0.07 -0.13 -0.17 0.05 0.25 0.37 -0.29 -0.41 11 1 0.01 -0.07 -0.13 0.17 -0.05 0.25 -0.38 0.29 -0.41 12 6 0.00 0.00 -0.02 0.00 0.00 -0.17 0.00 0.00 0.03 13 6 0.00 0.00 -0.24 0.00 0.00 -0.04 0.00 0.00 0.02 14 6 0.00 0.00 0.21 0.00 0.00 -0.12 0.00 0.00 0.02 15 6 0.00 0.00 -0.22 0.00 0.00 0.18 0.00 0.00 -0.01 16 1 0.00 0.00 -0.41 0.00 0.00 -0.10 0.00 0.00 0.03 17 6 0.00 0.00 0.23 0.00 0.00 0.10 0.00 0.00 -0.01 18 1 0.00 0.00 0.37 0.00 0.00 -0.22 0.00 0.00 0.03 19 6 0.00 0.00 0.01 0.00 0.00 0.26 0.00 0.00 -0.02 20 1 0.00 0.00 -0.38 0.00 0.00 0.29 0.00 0.00 -0.02 21 1 0.00 0.00 0.41 0.00 0.00 0.15 0.00 0.00 -0.02 22 1 0.00 0.00 0.03 0.00 0.00 0.44 0.00 0.00 -0.05 4 5 6 A A A Frequencies -- 123.9547 149.6310 224.4926 Red. masses -- 2.1188 4.6729 4.2278 Frc consts -- 0.0192 0.0616 0.1255 IR Inten -- 0.0030 1.8857 0.1833 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.07 -0.01 0.00 0.00 0.00 0.17 2 6 0.00 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 0.10 3 8 0.00 0.00 -0.10 0.10 0.09 0.00 0.00 0.00 -0.06 4 7 0.00 0.00 -0.04 -0.08 -0.12 0.00 0.00 0.00 0.19 5 7 0.00 0.00 -0.10 -0.01 -0.15 0.00 0.00 0.00 0.11 6 6 0.00 0.00 0.03 0.06 -0.11 0.00 0.00 0.00 0.08 7 8 0.00 0.00 0.17 0.13 -0.12 0.00 0.00 0.00 -0.03 8 6 0.00 0.00 0.12 -0.22 0.15 0.00 0.00 0.00 -0.14 9 1 0.00 0.00 0.66 -0.39 0.07 0.00 0.00 0.00 -0.33 10 1 0.26 -0.37 -0.12 -0.20 0.26 0.00 0.13 0.21 -0.21 11 1 -0.26 0.37 -0.12 -0.20 0.26 0.00 -0.13 -0.21 -0.21 12 6 0.00 0.00 -0.08 -0.01 -0.10 0.00 0.00 0.00 -0.15 13 6 0.00 0.00 -0.06 -0.11 -0.03 0.00 0.00 0.00 -0.22 14 6 0.00 0.00 -0.06 0.11 -0.04 0.00 0.00 0.00 -0.22 15 6 0.00 0.00 0.01 -0.10 0.12 0.00 0.00 0.00 -0.01 16 1 0.00 0.00 -0.08 -0.20 -0.07 0.00 0.00 0.00 -0.29 17 6 0.00 0.00 0.01 0.13 0.10 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.08 0.18 -0.10 0.00 0.00 0.00 -0.29 19 6 0.00 0.00 0.06 0.02 0.18 0.00 0.00 0.00 0.21 20 1 0.00 0.00 0.04 -0.20 0.19 0.00 0.00 0.00 0.04 21 1 0.00 0.00 0.04 0.23 0.15 0.00 0.00 0.00 0.04 22 1 0.00 0.00 0.12 0.02 0.28 0.00 0.00 0.00 0.47 7 8 9 A A A Frequencies -- 247.1818 315.7392 316.2887 Red. masses -- 3.7192 5.5417 10.0532 Frc consts -- 0.1339 0.3255 0.5925 IR Inten -- 0.8935 5.6081 9.5539 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 0.00 0.00 0.39 0.12 -0.01 -0.01 2 6 0.00 0.07 0.00 0.00 0.00 0.29 0.09 -0.01 -0.01 3 8 0.11 0.24 0.00 0.00 0.00 -0.15 -0.06 -0.28 0.00 4 7 -0.05 0.02 0.00 0.00 0.00 -0.16 0.09 -0.04 0.00 5 7 -0.02 -0.03 0.00 0.00 0.00 -0.24 -0.01 0.00 0.01 6 6 0.03 -0.01 0.00 0.00 0.00 0.03 0.14 0.03 0.00 7 8 0.08 -0.03 0.00 0.01 0.00 -0.05 0.53 -0.06 0.00 8 6 0.19 -0.23 0.00 0.00 0.00 -0.08 0.08 0.06 0.00 9 1 0.51 -0.09 0.00 0.00 0.00 -0.24 0.01 0.03 0.01 10 1 0.16 -0.45 -0.01 0.29 0.25 -0.26 0.07 0.11 0.01 11 1 0.16 -0.45 0.01 -0.29 -0.24 -0.26 0.09 0.12 0.00 12 6 -0.05 -0.05 0.00 0.00 0.00 -0.01 -0.09 0.11 0.00 13 6 -0.10 -0.02 0.00 0.00 0.00 0.10 -0.12 0.13 0.00 14 6 -0.03 -0.04 0.00 0.00 0.00 0.11 -0.22 0.08 0.00 15 6 -0.10 0.03 0.00 0.00 0.00 0.04 -0.15 0.05 0.00 16 1 -0.14 -0.05 0.00 0.00 0.00 0.14 -0.10 0.13 0.00 17 6 -0.03 0.01 0.00 0.00 0.00 0.02 -0.26 0.02 0.00 18 1 -0.02 -0.05 0.00 0.00 0.00 0.17 -0.28 0.13 0.00 19 6 -0.07 0.04 0.00 0.00 0.00 -0.12 -0.25 0.00 0.00 20 1 -0.13 0.04 0.00 0.00 0.00 0.07 -0.08 0.00 0.00 21 1 0.01 0.03 0.00 0.00 0.00 0.03 -0.28 0.01 0.00 22 1 -0.07 0.07 0.00 0.00 0.00 -0.28 -0.25 -0.05 0.01 10 11 12 A A A Frequencies -- 354.7847 361.2592 373.4449 Red. masses -- 8.4805 8.6427 5.6982 Frc consts -- 0.6289 0.6646 0.4682 IR Inten -- 5.1342 13.2371 3.3171 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.11 0.00 0.00 0.00 0.11 0.10 0.10 0.00 2 6 0.26 -0.10 0.00 0.00 0.00 -0.26 0.04 0.05 0.00 3 8 0.38 0.08 0.00 0.00 0.00 0.13 -0.07 -0.14 0.00 4 7 0.18 -0.09 0.00 0.00 0.00 0.46 0.07 0.10 0.00 5 7 0.08 0.01 0.00 0.00 0.00 -0.36 0.04 0.06 0.00 6 6 0.03 -0.07 0.00 0.00 0.00 -0.31 0.04 0.14 0.00 7 8 -0.32 0.02 0.00 0.00 0.00 0.21 -0.06 0.17 0.00 8 6 0.00 0.11 0.00 0.00 0.00 -0.10 0.14 0.12 0.00 9 1 -0.29 -0.02 0.00 0.00 0.00 -0.36 0.16 0.13 0.00 10 1 0.03 0.30 0.01 0.10 0.25 -0.15 0.13 0.11 0.00 11 1 0.03 0.30 -0.01 -0.10 -0.25 -0.15 0.13 0.11 0.00 12 6 -0.02 0.05 0.00 0.00 0.00 -0.06 -0.01 -0.24 0.00 13 6 -0.10 0.08 0.00 0.00 0.00 0.06 -0.17 -0.20 0.00 14 6 -0.15 0.01 0.00 0.00 0.00 0.05 0.05 -0.24 0.00 15 6 -0.12 0.02 0.00 0.00 0.00 0.03 -0.19 0.01 0.00 16 1 -0.14 0.07 0.00 0.00 0.00 0.13 -0.33 -0.27 0.00 17 6 -0.19 -0.04 0.00 0.00 0.00 0.03 0.09 -0.04 0.00 18 1 -0.21 0.06 0.00 0.00 0.00 0.09 0.14 -0.31 0.00 19 6 -0.20 -0.03 0.00 0.00 0.00 -0.08 -0.06 0.07 0.00 20 1 -0.05 -0.03 0.00 0.00 0.00 0.07 -0.30 0.08 0.00 21 1 -0.18 -0.03 0.00 0.00 0.00 0.07 0.25 0.03 0.00 22 1 -0.21 -0.05 0.00 0.00 0.00 -0.18 -0.05 0.20 0.00 13 14 15 A A A Frequencies -- 420.1521 515.2700 565.3233 Red. masses -- 3.0105 3.6065 7.0751 Frc consts -- 0.3131 0.5642 1.3322 IR Inten -- 0.0240 12.8702 0.3852 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.13 0.00 0.00 0.27 2 6 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.19 3 8 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.06 4 7 0.00 0.00 -0.01 0.00 0.00 -0.10 0.00 0.00 -0.23 5 7 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.36 6 6 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 -0.37 7 8 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.12 8 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.03 9 1 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.06 10 1 0.01 0.00 0.00 0.08 0.08 -0.04 0.14 0.13 -0.06 11 1 -0.01 0.00 0.00 -0.08 -0.08 -0.04 -0.14 -0.13 -0.06 12 6 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.00 -0.19 13 6 0.00 0.00 0.21 0.00 0.00 -0.01 0.00 0.00 -0.05 14 6 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 -0.02 15 6 0.00 0.00 -0.21 0.00 0.00 -0.14 0.00 0.00 0.08 16 1 0.00 0.00 0.45 0.00 0.00 -0.30 0.00 0.00 0.26 17 6 0.00 0.00 0.21 0.00 0.00 -0.13 0.00 0.00 0.07 18 1 0.00 0.00 -0.44 0.00 0.00 -0.32 0.00 0.00 0.25 19 6 0.00 0.00 0.00 0.00 0.00 0.19 0.00 0.00 -0.11 20 1 0.00 0.00 -0.46 0.00 0.00 -0.48 0.00 0.00 0.38 21 1 0.00 0.00 0.47 0.00 0.00 -0.49 0.00 0.00 0.35 22 1 0.00 0.00 0.00 0.00 0.00 0.27 0.00 0.00 -0.04 16 17 18 A A A Frequencies -- 568.3585 635.0182 665.0098 Red. masses -- 6.6597 6.4276 6.3157 Frc consts -- 1.2675 1.5271 1.6456 IR Inten -- 21.5015 0.4481 8.9929 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.19 0.00 0.00 -0.01 0.00 0.03 -0.10 0.00 2 6 0.13 -0.05 0.00 0.01 0.01 0.00 -0.18 -0.05 0.00 3 8 0.15 -0.08 0.00 0.00 0.00 0.00 -0.11 0.12 0.00 4 7 -0.06 -0.03 0.00 0.00 -0.02 0.00 0.13 0.15 0.00 5 7 -0.04 0.12 0.00 -0.02 0.00 0.00 0.17 0.07 0.00 6 6 0.11 0.24 0.00 0.00 0.03 0.00 0.02 -0.02 0.00 7 8 0.08 0.31 0.00 0.01 0.04 0.00 0.03 -0.03 0.00 8 6 -0.29 -0.29 0.00 -0.01 -0.01 0.00 -0.14 -0.12 0.00 9 1 -0.37 -0.33 0.00 -0.01 -0.01 0.00 -0.43 -0.25 0.00 10 1 -0.28 -0.25 0.00 -0.01 -0.02 0.00 -0.13 0.05 0.01 11 1 -0.28 -0.25 0.00 -0.01 -0.02 0.00 -0.13 0.05 -0.01 12 6 -0.04 -0.02 0.00 -0.01 0.14 0.00 0.26 -0.02 0.00 13 6 0.01 -0.06 0.00 -0.22 0.21 0.00 0.04 0.18 0.00 14 6 -0.01 -0.02 0.00 0.25 0.20 0.00 0.05 -0.19 0.00 15 6 0.02 0.00 0.00 -0.28 -0.24 0.00 0.00 0.16 0.00 16 1 0.02 -0.05 0.00 -0.05 0.29 0.00 -0.18 0.08 0.00 17 6 0.01 0.04 0.00 0.24 -0.25 0.00 0.02 -0.20 0.00 18 1 0.03 -0.04 0.00 0.13 0.29 0.00 -0.13 -0.06 0.00 19 6 0.04 0.02 0.00 0.01 -0.14 0.00 -0.26 0.02 0.00 20 1 -0.03 0.03 0.00 -0.16 -0.31 0.00 0.22 0.02 0.00 21 1 0.01 0.04 0.00 0.07 -0.32 0.00 0.26 -0.09 0.00 22 1 0.04 0.00 0.00 0.05 0.29 0.00 -0.26 0.06 0.00 19 20 21 A A A Frequencies -- 675.2461 718.3855 760.0285 Red. masses -- 5.1489 2.0987 12.0004 Frc consts -- 1.3832 0.6381 4.0842 IR Inten -- 25.6019 27.8834 23.6772 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.21 0.00 0.00 0.00 0.01 -0.15 0.14 0.00 2 6 -0.17 -0.07 0.00 0.00 0.00 -0.01 0.09 -0.32 0.00 3 8 -0.04 0.18 0.00 0.00 0.00 0.00 0.26 -0.15 0.00 4 7 0.24 0.03 0.00 0.00 0.00 0.00 -0.03 0.66 0.00 5 7 -0.08 0.11 0.00 0.00 0.00 0.00 0.01 0.18 0.00 6 6 -0.17 0.05 0.00 0.00 0.00 0.00 -0.11 -0.13 0.00 7 8 0.10 -0.03 0.00 0.00 0.00 0.00 0.05 -0.26 0.00 8 6 0.02 -0.03 0.00 0.00 0.00 0.00 -0.12 -0.02 0.00 9 1 -0.51 -0.26 0.00 0.00 0.00 0.00 0.06 0.06 0.00 10 1 0.04 0.33 0.02 0.00 0.00 0.00 -0.13 -0.16 -0.01 11 1 0.04 0.33 -0.02 0.00 0.00 0.00 -0.13 -0.16 0.01 12 6 -0.14 -0.01 0.00 0.00 0.00 0.13 -0.04 0.00 0.00 13 6 -0.05 -0.15 0.00 0.00 0.00 -0.10 -0.05 -0.08 0.00 14 6 -0.02 0.04 0.00 0.00 0.00 -0.10 0.00 0.03 0.00 15 6 -0.05 -0.10 0.00 0.00 0.00 0.16 -0.07 -0.08 0.00 16 1 0.03 -0.12 0.00 0.00 0.00 -0.50 -0.02 -0.07 0.00 17 6 0.01 0.09 0.00 0.00 0.00 0.16 0.02 0.05 0.00 18 1 0.13 -0.06 0.00 0.00 0.00 -0.53 0.01 0.02 0.00 19 6 0.13 0.00 0.00 0.00 0.00 -0.10 0.08 0.00 0.00 20 1 -0.20 0.00 0.00 0.00 0.00 -0.07 -0.17 -0.01 0.00 21 1 -0.08 0.05 0.00 0.00 0.00 -0.08 -0.04 0.02 0.00 22 1 0.13 0.03 0.00 0.00 0.00 -0.60 0.08 0.07 0.00 22 23 24 A A A Frequencies -- 783.6753 830.3318 872.0051 Red. masses -- 1.6285 6.8339 1.2457 Frc consts -- 0.5893 2.7760 0.5581 IR Inten -- 62.2884 0.0718 0.0455 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.50 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 0.00 5 7 0.00 0.00 0.03 0.00 0.00 0.06 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.44 0.00 0.00 0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.19 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.33 -0.30 0.13 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.33 0.30 0.13 0.00 0.00 0.00 12 6 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 -0.07 14 6 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.08 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.08 16 1 0.00 0.00 -0.09 0.00 0.00 0.04 0.00 0.00 0.49 17 6 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.07 18 1 0.00 0.00 -0.11 0.00 0.00 -0.03 0.00 0.00 -0.52 19 6 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.54 0.00 0.00 0.02 0.00 0.00 0.49 21 1 0.00 0.00 -0.55 0.00 0.00 -0.05 0.00 0.00 -0.47 22 1 0.00 0.00 -0.57 0.00 0.00 -0.03 0.00 0.00 0.04 25 26 27 A A A Frequencies -- 876.5824 951.0796 1000.4452 Red. masses -- 7.3090 1.4083 4.8693 Frc consts -- 3.3090 0.7505 2.8715 IR Inten -- 9.9688 7.7826 15.1225 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.00 0.00 0.00 0.00 0.13 0.08 0.00 2 6 -0.03 0.16 0.00 0.00 0.00 0.00 0.20 0.32 0.00 3 8 -0.17 0.02 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 4 7 0.09 0.08 0.00 0.00 0.00 0.00 0.17 -0.05 0.00 5 7 0.30 -0.09 0.00 0.00 0.00 0.02 -0.04 0.12 0.00 6 6 0.36 -0.12 0.00 0.00 0.00 0.00 -0.18 -0.04 0.00 7 8 -0.11 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.14 0.00 8 6 -0.13 -0.13 0.00 0.00 0.00 0.00 -0.21 -0.06 0.00 9 1 -0.23 -0.18 0.00 0.00 0.00 0.00 0.20 0.11 0.00 10 1 -0.14 -0.10 0.01 0.00 0.00 0.00 -0.20 -0.49 -0.05 11 1 -0.14 -0.10 -0.01 0.00 0.00 0.00 -0.20 -0.49 0.05 12 6 0.08 -0.01 0.00 0.00 0.00 -0.08 -0.05 0.03 0.00 13 6 -0.07 -0.10 0.00 0.00 0.00 0.10 0.01 -0.02 0.00 14 6 -0.05 0.15 0.00 0.00 0.00 0.10 -0.01 -0.06 0.00 15 6 -0.14 -0.18 0.00 0.00 0.00 0.01 0.01 0.01 0.00 16 1 -0.03 -0.09 0.00 0.00 0.00 -0.56 0.03 -0.01 0.00 17 6 -0.13 0.22 0.00 0.00 0.00 -0.01 0.03 -0.05 0.00 18 1 -0.04 0.16 0.00 0.00 0.00 -0.55 0.05 -0.10 0.00 19 6 0.11 -0.02 0.00 0.00 0.00 -0.10 0.00 0.02 0.00 20 1 -0.33 -0.06 0.00 0.00 0.00 -0.06 -0.01 0.02 0.00 21 1 -0.39 0.11 0.00 0.00 0.00 0.02 0.11 -0.02 0.00 22 1 0.10 -0.05 0.00 0.00 0.00 0.59 0.00 0.09 0.00 28 29 30 A A A Frequencies -- 1011.6812 1022.4023 1026.8882 Red. masses -- 1.3449 5.8030 1.2949 Frc consts -- 0.8110 3.5739 0.8045 IR Inten -- 0.0122 0.3901 0.7783 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 0.03 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 7 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.13 -0.09 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.02 0.11 0.02 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.02 0.11 -0.02 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 13 6 0.00 0.00 -0.08 -0.14 0.36 0.00 0.00 0.00 -0.06 14 6 0.00 0.00 0.09 -0.19 -0.34 0.00 0.00 0.00 -0.03 15 6 0.00 0.00 0.07 -0.03 -0.07 0.00 0.00 0.00 0.10 16 1 0.00 0.00 0.45 -0.08 0.42 0.00 0.00 0.00 0.38 17 6 0.00 0.00 -0.10 -0.02 0.07 0.00 0.00 0.00 0.07 18 1 0.00 0.00 -0.50 -0.10 -0.42 0.00 0.00 0.00 0.22 19 6 0.00 0.00 0.02 0.34 -0.03 0.00 0.00 0.00 -0.09 20 1 0.00 0.00 -0.41 0.04 -0.10 0.00 0.00 0.00 -0.58 21 1 0.00 0.00 0.58 0.05 0.09 0.00 0.00 0.00 -0.42 22 1 0.00 0.00 -0.11 0.35 -0.03 0.00 0.00 0.00 0.52 31 32 33 A A A Frequencies -- 1031.5714 1056.4796 1069.9111 Red. masses -- 2.1658 1.5222 2.1375 Frc consts -- 1.3579 1.0010 1.4416 IR Inten -- 0.0879 1.4045 4.3092 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 -0.13 0.01 0.00 0.00 2 6 0.09 0.15 0.00 0.00 0.00 0.05 -0.02 -0.03 0.00 3 8 -0.01 -0.04 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 4 7 -0.07 0.07 0.00 0.00 0.00 0.00 0.04 0.00 0.00 5 7 -0.07 0.01 0.00 0.00 0.00 0.02 0.01 -0.03 0.00 6 6 0.06 -0.05 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 7 8 -0.03 -0.05 0.00 0.00 0.00 0.01 0.00 0.02 0.00 8 6 0.11 -0.12 0.00 0.00 0.00 0.16 -0.03 0.03 0.00 9 1 -0.58 -0.42 0.00 0.00 0.00 -0.35 0.13 0.10 0.00 10 1 0.06 0.41 0.09 0.50 0.36 -0.18 -0.02 -0.11 -0.02 11 1 0.06 0.41 -0.09 -0.50 -0.36 -0.18 -0.02 -0.11 0.02 12 6 -0.07 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 13 6 0.00 -0.02 0.00 0.00 0.00 0.00 -0.08 -0.02 0.00 14 6 0.00 0.02 0.00 0.00 0.00 0.00 -0.04 0.05 0.00 15 6 0.04 0.07 0.00 0.00 0.00 0.00 0.04 0.17 0.00 16 1 -0.02 -0.03 0.00 0.00 0.00 0.00 -0.42 -0.18 0.00 17 6 0.04 -0.08 0.00 0.00 0.00 0.00 -0.01 -0.16 0.00 18 1 -0.05 0.06 0.00 0.00 0.00 -0.01 -0.24 0.19 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.16 -0.02 0.00 20 1 0.01 0.09 0.00 0.00 0.00 0.00 -0.25 0.39 0.00 21 1 0.02 -0.09 0.00 0.00 0.00 0.01 -0.40 -0.36 0.00 22 1 0.00 0.02 0.00 0.00 0.00 0.00 0.17 -0.09 0.00 34 35 36 A A A Frequencies -- 1108.7298 1144.3983 1190.6305 Red. masses -- 3.0252 2.1154 3.1044 Frc consts -- 2.1911 1.6323 2.5928 IR Inten -- 45.7924 43.7489 67.1944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.00 0.03 0.00 0.00 0.00 -0.08 0.00 2 6 -0.02 -0.01 0.00 -0.02 -0.02 0.00 -0.05 -0.04 0.00 3 8 0.00 0.00 0.00 -0.01 0.01 0.00 -0.03 0.02 0.00 4 7 -0.10 -0.13 0.00 0.07 0.08 0.00 0.00 -0.01 0.00 5 7 0.09 0.24 0.00 -0.05 -0.16 0.00 -0.01 0.17 0.00 6 6 0.00 -0.04 0.00 0.07 0.01 0.00 0.25 -0.09 0.00 7 8 0.01 -0.05 0.00 -0.02 0.04 0.00 -0.03 -0.04 0.00 8 6 0.04 0.02 0.00 -0.03 0.01 0.00 -0.03 0.06 0.00 9 1 0.07 0.04 0.00 0.03 0.03 0.00 0.26 0.19 0.00 10 1 0.05 0.08 0.00 -0.03 -0.09 -0.01 0.03 -0.10 -0.06 11 1 0.05 0.08 0.00 -0.03 -0.09 0.01 0.03 -0.10 0.06 12 6 0.09 0.07 0.00 -0.10 0.02 0.00 -0.22 0.03 0.00 13 6 0.08 -0.09 0.00 0.08 -0.01 0.00 -0.03 0.01 0.00 14 6 -0.10 -0.03 0.00 -0.10 -0.03 0.00 -0.01 -0.01 0.00 15 6 -0.09 -0.05 0.00 -0.01 0.00 0.00 0.04 0.06 0.00 16 1 0.18 -0.05 0.00 0.62 0.25 0.00 0.17 0.12 0.00 17 6 0.02 -0.07 0.00 0.05 -0.08 0.00 0.08 -0.03 0.00 18 1 -0.42 0.20 0.00 -0.28 0.09 0.00 0.24 -0.19 0.00 19 6 0.04 0.08 0.00 0.00 0.07 0.00 -0.03 -0.05 0.00 20 1 -0.40 0.14 0.00 -0.13 0.07 0.00 -0.03 0.11 0.00 21 1 0.08 -0.05 0.00 0.21 -0.02 0.00 0.48 0.15 0.00 22 1 0.08 0.60 0.00 0.04 0.53 0.00 -0.06 -0.53 0.00 37 38 39 A A A Frequencies -- 1191.6667 1225.7325 1324.6688 Red. masses -- 1.2592 1.1451 4.3873 Frc consts -- 1.0536 1.0137 4.5359 IR Inten -- 13.9085 0.1940 43.9484 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.01 0.01 0.00 0.01 0.34 0.00 2 6 0.01 0.01 0.00 0.00 -0.01 0.00 -0.07 -0.15 0.00 3 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.03 0.00 0.00 4 7 0.00 0.00 0.00 -0.01 -0.01 0.00 0.03 -0.13 0.00 5 7 0.01 -0.04 0.00 0.02 0.01 0.00 0.18 -0.01 0.00 6 6 -0.07 0.02 0.00 -0.01 0.00 0.00 -0.06 0.04 0.00 7 8 0.01 0.01 0.00 0.00 -0.01 0.00 0.02 0.02 0.00 8 6 0.01 -0.01 0.00 0.01 -0.01 0.00 0.02 -0.09 0.00 9 1 -0.06 -0.04 0.00 -0.02 -0.02 0.00 -0.44 -0.30 0.00 10 1 -0.01 0.02 0.01 0.00 0.02 0.01 -0.23 -0.04 0.17 11 1 -0.01 0.02 -0.01 0.00 0.02 -0.01 -0.23 -0.04 -0.17 12 6 0.06 -0.02 0.00 -0.01 0.00 0.00 -0.15 0.15 0.00 13 6 0.03 0.01 0.00 0.04 0.02 0.00 -0.11 -0.06 0.00 14 6 -0.02 0.01 0.00 0.06 -0.03 0.00 0.00 -0.03 0.00 15 6 -0.07 0.02 0.00 -0.03 0.03 0.00 0.10 -0.02 0.00 16 1 0.19 0.08 0.00 0.42 0.20 0.00 0.02 0.00 0.00 17 6 0.03 0.03 0.00 -0.05 -0.01 0.00 -0.05 -0.09 0.00 18 1 -0.23 0.16 0.00 0.45 -0.31 0.00 0.15 -0.14 0.00 19 6 0.00 -0.06 0.00 -0.01 0.00 0.00 0.02 0.07 0.00 20 1 -0.50 0.31 0.00 -0.35 0.24 0.00 0.04 0.03 0.00 21 1 0.36 0.18 0.00 -0.49 -0.22 0.00 0.43 0.12 0.00 22 1 -0.04 -0.58 0.00 -0.02 -0.02 0.00 0.01 -0.09 0.00 40 41 42 A A A Frequencies -- 1340.7987 1372.7912 1410.7977 Red. masses -- 5.1975 1.4061 1.4646 Frc consts -- 5.5052 1.5612 1.7175 IR Inten -- 23.8500 9.8486 51.9480 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.14 0.00 0.00 0.02 0.00 -0.02 -0.01 0.00 2 6 0.03 0.06 0.00 -0.01 -0.01 0.00 0.02 0.02 0.00 3 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 7 0.00 0.07 0.00 0.01 0.01 0.00 0.00 0.01 0.00 5 7 -0.12 -0.07 0.00 -0.05 -0.02 0.00 0.10 -0.04 0.00 6 6 0.05 -0.02 0.00 0.02 -0.01 0.00 -0.06 0.03 0.00 7 8 -0.01 0.02 0.00 0.00 0.01 0.00 0.01 0.00 0.00 8 6 -0.01 0.04 0.00 0.01 0.00 0.00 -0.09 -0.10 0.00 9 1 0.18 0.12 0.00 -0.06 -0.03 0.00 0.51 0.19 0.00 10 1 0.10 0.04 -0.07 -0.03 -0.04 0.02 0.27 0.45 -0.18 11 1 0.10 0.04 0.07 -0.03 -0.04 -0.02 0.27 0.45 0.18 12 6 0.12 0.30 0.00 0.02 0.05 0.00 -0.05 0.01 0.00 13 6 -0.14 -0.09 0.00 0.11 0.04 0.00 -0.01 0.00 0.00 14 6 0.17 -0.13 0.00 -0.07 0.04 0.00 -0.03 0.02 0.00 15 6 0.16 -0.17 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 16 1 -0.15 -0.10 0.00 -0.50 -0.25 0.00 -0.01 0.00 0.00 17 6 -0.21 -0.09 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 18 1 0.01 -0.02 0.00 0.43 -0.32 0.00 0.13 -0.09 0.00 19 6 0.01 0.19 0.00 -0.01 -0.10 0.00 0.01 -0.02 0.00 20 1 -0.52 0.28 0.00 -0.33 0.20 0.00 0.01 0.02 0.00 21 1 0.31 0.16 0.00 0.25 0.12 0.00 0.15 0.05 0.00 22 1 -0.03 -0.20 0.00 0.02 0.36 0.00 0.02 0.09 0.00 43 44 45 A A A Frequencies -- 1461.8604 1474.2543 1482.0664 Red. masses -- 3.5085 1.0406 1.0904 Frc consts -- 4.4176 1.3325 1.4111 IR Inten -- 76.2305 10.7685 19.1522 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.22 0.00 0.00 0.00 -0.02 -0.03 -0.05 0.00 2 6 0.05 0.10 0.00 0.00 0.00 0.00 0.01 0.02 0.00 3 8 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 7 -0.09 0.06 0.00 0.00 0.00 0.00 0.02 0.01 0.00 5 7 0.24 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 -0.13 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.09 0.15 0.00 0.00 0.00 -0.05 0.05 -0.02 0.00 9 1 -0.40 -0.08 0.00 0.00 0.00 0.71 0.35 0.13 0.00 10 1 0.02 -0.39 -0.01 -0.03 0.49 0.05 -0.49 0.18 0.40 11 1 0.02 -0.39 0.01 0.03 -0.49 0.05 -0.49 0.18 -0.40 12 6 -0.08 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.07 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 6 -0.03 0.07 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 6 0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.15 0.10 0.00 0.00 0.00 0.00 0.02 0.01 0.00 17 6 -0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.24 -0.12 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 19 6 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 1 0.04 0.06 0.00 0.00 0.00 0.00 0.01 0.00 0.00 21 1 0.35 0.15 0.00 0.00 0.00 0.00 0.03 0.01 0.00 22 1 0.05 0.25 0.00 0.00 0.00 0.00 0.01 0.02 0.00 46 47 48 A A A Frequencies -- 1510.3024 1554.3045 1663.9197 Red. masses -- 2.5444 2.5629 6.3652 Frc consts -- 3.4195 3.6479 10.3831 IR Inten -- 1.4289 181.3934 7.2822 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.00 -0.01 -0.03 0.00 -0.10 -0.01 0.00 2 6 0.02 0.02 0.00 0.01 0.01 0.00 0.01 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 7 -0.01 0.02 0.00 -0.01 0.01 0.00 0.06 0.00 0.00 5 7 0.04 -0.07 0.00 0.11 -0.02 0.00 0.00 -0.04 0.00 6 6 -0.03 0.00 0.00 -0.03 0.01 0.00 0.00 -0.01 0.00 7 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 8 6 0.02 0.02 0.00 0.01 0.01 0.00 0.02 0.01 0.00 9 1 -0.03 0.00 0.00 -0.01 0.01 0.00 -0.04 -0.01 0.00 10 1 0.00 -0.03 0.01 -0.02 -0.02 0.02 0.04 0.01 -0.02 11 1 0.00 -0.03 -0.01 -0.02 -0.02 -0.02 0.04 0.01 0.02 12 6 0.01 0.17 0.00 -0.18 0.02 0.00 0.05 0.34 0.00 13 6 0.10 -0.07 0.00 0.08 0.09 0.00 -0.15 -0.20 0.00 14 6 -0.14 -0.02 0.00 0.04 -0.10 0.00 0.03 -0.19 0.00 15 6 -0.15 0.01 0.00 0.10 -0.12 0.00 -0.02 0.20 0.00 16 1 -0.14 -0.20 0.00 -0.45 -0.14 0.00 0.30 -0.01 0.00 17 6 0.13 -0.05 0.00 0.13 0.09 0.00 0.16 0.22 0.00 18 1 0.24 -0.31 0.00 -0.41 0.20 0.00 -0.27 -0.01 0.00 19 6 0.03 0.14 0.00 -0.11 0.03 0.00 -0.06 -0.37 0.00 20 1 0.29 -0.31 0.00 -0.39 0.20 0.00 0.21 0.07 0.00 21 1 -0.18 -0.22 0.00 -0.43 -0.17 0.00 -0.31 0.02 0.00 22 1 -0.03 -0.61 0.00 -0.14 -0.04 0.00 0.00 0.44 0.00 49 50 51 A A A Frequencies -- 1683.3316 1717.4884 1857.6991 Red. masses -- 5.6904 9.8991 12.9023 Frc consts -- 9.5002 17.2042 26.2343 IR Inten -- 78.2552 0.9342 259.6330 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.69 -0.03 0.00 0.03 -0.02 0.00 2 6 -0.01 0.00 0.00 -0.07 -0.03 0.00 0.00 -0.05 0.00 3 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.00 4 7 -0.01 0.01 0.00 -0.48 0.10 0.00 -0.03 -0.04 0.00 5 7 0.03 -0.01 0.00 0.05 -0.04 0.00 -0.04 -0.05 0.00 6 6 0.01 0.02 0.00 -0.03 -0.03 0.00 0.23 0.81 0.00 7 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.14 -0.50 0.00 8 6 0.00 0.00 0.00 -0.09 -0.05 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.26 0.10 0.00 0.01 0.00 0.00 10 1 -0.01 -0.01 0.01 -0.23 -0.06 0.10 0.00 0.01 0.00 11 1 -0.01 -0.01 -0.01 -0.23 -0.06 -0.10 0.00 0.01 0.00 12 6 -0.20 0.07 0.00 0.03 0.10 0.00 0.04 0.04 0.00 13 6 0.28 0.02 0.00 -0.04 -0.05 0.00 -0.01 -0.01 0.00 14 6 0.30 -0.14 0.00 -0.01 -0.03 0.00 -0.02 0.00 0.00 15 6 -0.28 0.13 0.00 0.00 0.04 0.00 0.00 0.00 0.00 16 1 -0.27 -0.25 0.00 0.08 -0.01 0.00 -0.10 -0.06 0.00 17 6 -0.27 -0.02 0.00 0.04 0.04 0.00 0.02 0.01 0.00 18 1 -0.32 0.30 0.00 0.02 -0.08 0.00 0.02 -0.04 0.00 19 6 0.14 -0.07 0.00 -0.01 -0.06 0.00 -0.01 0.00 0.00 20 1 0.25 -0.24 0.00 0.05 0.01 0.00 -0.01 0.01 0.00 21 1 0.21 0.21 0.00 -0.06 -0.01 0.00 -0.02 -0.02 0.00 22 1 0.17 0.05 0.00 0.00 0.06 0.00 -0.01 -0.01 0.00 52 53 54 A A A Frequencies -- 1899.0596 3057.6843 3125.1111 Red. masses -- 13.1099 1.0364 1.1004 Frc consts -- 27.8564 5.7088 6.3317 IR Inten -- 215.3639 8.1844 5.5182 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.71 -0.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.46 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 7 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 -0.01 0.00 -0.04 -0.03 0.00 0.00 0.00 0.09 9 1 -0.06 -0.04 0.00 -0.20 0.42 0.00 0.00 0.00 0.02 10 1 0.01 -0.02 0.01 0.36 -0.06 0.51 -0.42 0.07 -0.56 11 1 0.01 -0.02 -0.01 0.36 -0.06 -0.51 0.42 -0.07 -0.56 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3164.5508 3192.2005 3202.1687 Red. masses -- 1.1033 1.0862 1.0916 Frc consts -- 6.5100 6.5215 6.5948 IR Inten -- 3.9613 0.1473 15.6610 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.06 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.36 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.18 0.02 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.18 0.02 0.27 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 -0.03 -0.04 0.00 0.04 0.05 0.00 16 1 0.00 0.00 0.00 0.03 -0.06 0.00 -0.03 0.08 0.00 17 6 0.00 0.00 0.00 -0.02 0.04 0.00 -0.03 0.05 0.00 18 1 0.00 0.00 0.00 0.05 0.07 0.00 0.06 0.08 0.00 19 6 0.00 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 20 1 0.00 0.00 0.00 0.29 0.42 0.00 -0.40 -0.59 0.00 21 1 0.00 0.00 0.00 0.25 -0.52 0.00 0.29 -0.62 0.00 22 1 0.00 0.00 0.00 -0.62 0.05 0.00 0.06 0.00 0.00 58 59 60 A A A Frequencies -- 3217.0094 3250.7008 3255.1123 Red. masses -- 1.0975 1.0928 1.0939 Frc consts -- 6.6923 6.8037 6.8291 IR Inten -- 19.5720 0.3125 4.4344 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.04 -0.08 0.00 14 6 0.00 0.01 0.00 -0.05 -0.07 0.00 0.00 0.00 0.00 15 6 0.02 0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 16 1 -0.03 0.08 0.00 0.01 -0.02 0.00 -0.42 0.89 0.00 17 6 0.01 -0.04 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 18 1 -0.06 -0.09 0.00 0.57 0.80 0.00 0.01 0.02 0.00 19 6 0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.25 -0.38 0.00 -0.01 -0.02 0.00 0.08 0.11 0.00 21 1 -0.17 0.37 0.00 -0.07 0.14 0.00 0.00 -0.01 0.00 22 1 -0.77 0.06 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 188.05858 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1102.513534053.734595145.10851 X 0.99971 0.02395 0.00000 Y -0.02395 0.99971 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07856 0.02137 0.01683 Rotational constants (GHZ): 1.63693 0.44520 0.35077 Zero-point vibrational energy 435405.8 (Joules/Mol) 104.06450 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 32.75 91.79 152.45 178.34 215.29 (Kelvin) 322.99 355.64 454.28 455.07 510.46 519.77 537.30 604.50 741.36 813.37 817.74 913.65 956.80 971.53 1033.60 1093.51 1127.53 1194.66 1254.62 1261.20 1368.39 1439.42 1455.58 1471.01 1477.46 1484.20 1520.04 1539.36 1595.21 1646.53 1713.05 1714.54 1763.55 1905.90 1929.11 1975.14 2029.82 2103.29 2121.12 2132.36 2172.99 2236.29 2394.01 2421.94 2471.08 2672.81 2732.32 4399.32 4496.33 4553.08 4592.86 4607.20 4628.55 4677.03 4683.37 Zero-point correction= 0.165837 (Hartree/Particle) Thermal correction to Energy= 0.177442 Thermal correction to Enthalpy= 0.178386 Thermal correction to Gibbs Free Energy= 0.126839 Sum of electronic and zero-point Energies= -645.566262 Sum of electronic and thermal Energies= -645.554657 Sum of electronic and thermal Enthalpies= -645.553713 Sum of electronic and thermal Free Energies= -645.605261 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.347 43.637 108.491 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.601 Rotational 0.889 2.981 31.509 Vibrational 109.569 37.675 35.381 Vibration 1 0.593 1.985 6.378 Vibration 2 0.597 1.972 4.336 Vibration 3 0.605 1.944 3.342 Vibration 4 0.610 1.929 3.038 Vibration 5 0.618 1.903 2.677 Vibration 6 0.649 1.804 1.923 Vibration 7 0.661 1.767 1.751 Vibration 8 0.703 1.644 1.332 Vibration 9 0.703 1.643 1.329 Vibration 10 0.731 1.565 1.145 Vibration 11 0.735 1.552 1.117 Vibration 12 0.745 1.527 1.066 Vibration 13 0.783 1.426 0.891 Vibration 14 0.870 1.216 0.621 Vibration 15 0.921 1.106 0.513 Vibration 16 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.455197D-58 -58.341801 -134.336960 Total V=0 0.866789D+18 17.937914 41.303572 Vib (Bot) 0.261602D-72 -72.582359 -167.127057 Vib (Bot) 1 0.910047D+01 0.959064 2.208326 Vib (Bot) 2 0.323549D+01 0.509941 1.174182 Vib (Bot) 3 0.193455D+01 0.286581 0.659877 Vib (Bot) 4 0.164711D+01 0.216724 0.499024 Vib (Bot) 5 0.135527D+01 0.132026 0.304001 Vib (Bot) 6 0.879441D+00 -0.055793 -0.128469 Vib (Bot) 7 0.790637D+00 -0.102023 -0.234916 Vib (Bot) 8 0.596881D+00 -0.224112 -0.516037 Vib (Bot) 9 0.595651D+00 -0.225008 -0.518100 Vib (Bot) 10 0.518410D+00 -0.285326 -0.656988 Vib (Bot) 11 0.506940D+00 -0.295043 -0.679362 Vib (Bot) 12 0.486363D+00 -0.313040 -0.720800 Vib (Bot) 13 0.417870D+00 -0.378959 -0.872585 Vib (Bot) 14 0.314617D+00 -0.502217 -1.156398 Vib (Bot) 15 0.273500D+00 -0.563043 -1.296455 Vib (Bot) 16 0.271228D+00 -0.566665 -1.304795 Vib (V=0) 0.498145D+04 3.697355 8.513475 Vib (V=0) 1 0.961419D+01 0.982913 2.263240 Vib (V=0) 2 0.377390D+01 0.576790 1.328109 Vib (V=0) 3 0.249812D+01 0.397614 0.915540 Vib (V=0) 4 0.222133D+01 0.346613 0.798107 Vib (V=0) 5 0.194456D+01 0.288822 0.665037 Vib (V=0) 6 0.151164D+01 0.179449 0.413195 Vib (V=0) 7 0.143547D+01 0.156995 0.361493 Vib (V=0) 8 0.127863D+01 0.106745 0.245791 Vib (V=0) 9 0.127769D+01 0.106425 0.245053 Vib (V=0) 10 0.122024D+01 0.086446 0.199050 Vib (V=0) 11 0.121203D+01 0.083514 0.192298 Vib (V=0) 12 0.119753D+01 0.078287 0.180262 Vib (V=0) 13 0.115163D+01 0.061311 0.141174 Vib (V=0) 14 0.109075D+01 0.037725 0.086864 Vib (V=0) 15 0.106991D+01 0.029349 0.067578 Vib (V=0) 16 0.106883D+01 0.028908 0.066562 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.101367D+09 8.005895 18.434254 Rotational 0.171658D+07 6.234663 14.355843 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002526 0.000001294 -0.000002119 2 6 -0.000006480 -0.000020641 0.000003813 3 8 -0.000000509 0.000005527 -0.000001882 4 7 0.000019542 0.000021310 -0.000002748 5 7 -0.000006968 -0.000038513 -0.000000702 6 6 -0.000010885 0.000033185 -0.000000733 7 8 -0.000005076 -0.000018759 0.000001264 8 6 0.000007963 0.000001296 0.000005459 9 1 0.000003367 -0.000003180 -0.000001049 10 1 0.000000995 -0.000004170 0.000000126 11 1 0.000000705 -0.000003784 -0.000000256 12 6 -0.000004606 0.000001919 0.000004400 13 6 -0.000003786 -0.000000785 -0.000003199 14 6 0.000003673 -0.000002646 -0.000000292 15 6 -0.000000144 -0.000001124 -0.000000457 16 1 -0.000002372 0.000002772 0.000001655 17 6 0.000001188 0.000006926 -0.000001132 18 1 0.000002752 0.000001938 0.000000535 19 6 0.000002870 0.000003895 -0.000000372 20 1 -0.000004096 0.000005423 -0.000000697 21 1 -0.000000028 0.000002196 0.000000047 22 1 -0.000000631 0.000005922 -0.000001661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038513 RMS 0.000008650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031074 RMS 0.000004380 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00092 0.00102 0.00690 0.00874 0.01218 Eigenvalues --- 0.01707 0.01828 0.01882 0.02109 0.02407 Eigenvalues --- 0.02453 0.02497 0.02753 0.02895 0.02970 Eigenvalues --- 0.03454 0.05172 0.05519 0.05604 0.11055 Eigenvalues --- 0.11650 0.11713 0.12048 0.12308 0.12613 Eigenvalues --- 0.12881 0.14790 0.15610 0.17171 0.17821 Eigenvalues --- 0.18502 0.19189 0.19416 0.19819 0.20711 Eigenvalues --- 0.23275 0.24101 0.27985 0.28731 0.32395 Eigenvalues --- 0.33531 0.34027 0.34522 0.35153 0.36041 Eigenvalues --- 0.36187 0.36373 0.36414 0.37145 0.38149 Eigenvalues --- 0.39791 0.42067 0.47457 0.48340 0.49377 Eigenvalues --- 0.52986 0.54388 0.62982 0.88655 0.93169 Angle between quadratic step and forces= 75.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019567 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81188 0.00000 0.00000 0.00004 0.00004 2.81192 R2 2.41901 0.00000 0.00000 -0.00001 -0.00001 2.41900 R3 2.80498 0.00001 0.00000 0.00002 0.00002 2.80500 R4 2.25683 0.00000 0.00000 -0.00001 -0.00001 2.25683 R5 2.92628 0.00000 0.00000 -0.00002 -0.00002 2.92627 R6 2.64058 0.00003 0.00000 0.00013 0.00013 2.64071 R7 2.59811 -0.00002 0.00000 -0.00007 -0.00007 2.59804 R8 2.68076 0.00000 0.00000 0.00000 0.00000 2.68076 R9 2.26993 0.00002 0.00000 0.00003 0.00003 2.26997 R10 2.05887 0.00000 0.00000 0.00000 0.00000 2.05887 R11 2.06549 0.00000 0.00000 0.00000 0.00000 2.06548 R12 2.06549 0.00000 0.00000 0.00000 0.00000 2.06548 R13 2.63625 0.00000 0.00000 0.00001 0.00001 2.63626 R14 2.63452 0.00000 0.00000 -0.00001 -0.00001 2.63451 R15 2.62404 0.00000 0.00000 0.00000 0.00000 2.62404 R16 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R17 2.62083 0.00000 0.00000 0.00000 0.00000 2.62084 R18 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R19 2.62312 0.00000 0.00000 0.00000 0.00000 2.62312 R20 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R21 2.62503 0.00000 0.00000 0.00000 0.00000 2.62503 R22 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 R23 2.04749 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.92228 -0.00001 0.00000 0.00000 0.00000 1.92228 A2 2.19731 0.00000 0.00000 -0.00001 -0.00001 2.19730 A3 2.16359 0.00000 0.00000 0.00001 0.00001 2.16360 A4 2.26991 -0.00001 0.00000 -0.00007 -0.00007 2.26984 A5 1.80220 0.00001 0.00000 0.00001 0.00001 1.80221 A6 2.21107 0.00001 0.00000 0.00007 0.00007 2.21114 A7 1.93642 0.00000 0.00000 -0.00003 -0.00003 1.93639 A8 1.96240 0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.06374 0.00000 0.00000 -0.00001 -0.00001 2.06374 A10 2.25704 0.00000 0.00000 0.00001 0.00001 2.25704 A11 1.80147 0.00000 0.00000 0.00002 0.00002 1.80149 A12 2.21301 0.00000 0.00000 -0.00003 -0.00003 2.21298 A13 2.26871 0.00000 0.00000 0.00001 0.00001 2.26872 A14 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A15 1.92335 0.00000 0.00000 0.00000 0.00000 1.92335 A16 1.92337 0.00000 0.00000 -0.00002 -0.00002 1.92335 A17 1.91074 0.00000 0.00000 0.00001 0.00001 1.91075 A18 1.91076 0.00000 0.00000 -0.00001 -0.00001 1.91075 A19 1.87068 0.00000 0.00000 0.00001 0.00001 1.87070 A20 2.10040 0.00000 0.00000 0.00000 0.00000 2.10041 A21 2.08291 0.00000 0.00000 -0.00001 -0.00001 2.08290 A22 2.09987 0.00000 0.00000 0.00001 0.00001 2.09988 A23 2.08028 0.00000 0.00000 -0.00001 -0.00001 2.08027 A24 2.09800 0.00000 0.00000 -0.00001 -0.00001 2.09799 A25 2.10491 0.00000 0.00000 0.00002 0.00002 2.10493 A26 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A27 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 A28 2.10987 0.00000 0.00000 0.00000 0.00000 2.10988 A29 2.11164 0.00000 0.00000 -0.00001 -0.00001 2.11163 A30 2.07478 0.00000 0.00000 0.00002 0.00002 2.07481 A31 2.09676 0.00000 0.00000 -0.00002 -0.00002 2.09675 A32 2.10697 0.00000 0.00000 -0.00001 -0.00001 2.10696 A33 2.07893 0.00000 0.00000 0.00003 0.00003 2.07895 A34 2.09729 0.00000 0.00000 -0.00002 -0.00002 2.09727 A35 2.08135 0.00000 0.00000 0.00002 0.00002 2.08137 A36 2.10099 0.00000 0.00000 0.00000 0.00000 2.10099 A37 2.10084 0.00000 0.00000 -0.00002 -0.00002 2.10083 D1 -3.14154 0.00000 0.00000 -0.00005 -0.00005 -3.14159 D2 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D3 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D4 -3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14159 D5 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D6 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D7 -3.14143 0.00000 0.00000 -0.00017 -0.00017 3.14159 D8 -1.03034 0.00000 0.00000 -0.00015 -0.00015 -1.03050 D9 1.03063 0.00000 0.00000 -0.00014 -0.00014 1.03049 D10 0.00019 0.00000 0.00000 -0.00020 -0.00020 -0.00001 D11 2.11128 0.00000 0.00000 -0.00018 -0.00018 2.11109 D12 -2.11093 0.00000 0.00000 -0.00018 -0.00018 -2.11111 D13 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D14 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D15 3.14151 0.00000 0.00000 0.00008 0.00008 -3.14159 D16 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D17 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D18 -3.14142 0.00000 0.00000 -0.00017 -0.00017 -3.14159 D19 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D20 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D21 3.14140 0.00000 0.00000 0.00019 0.00019 3.14159 D22 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D23 -3.14138 0.00000 0.00000 -0.00020 -0.00020 -3.14158 D24 0.00018 0.00000 0.00000 -0.00017 -0.00017 0.00001 D25 0.00048 0.00000 0.00000 -0.00047 -0.00047 0.00001 D26 -3.14114 0.00000 0.00000 -0.00044 -0.00044 -3.14158 D27 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14159 D28 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14153 0.00000 0.00000 0.00006 0.00006 3.14159 D31 -3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14159 D32 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D33 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D34 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D35 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D36 3.14158 0.00000 0.00000 0.00002 0.00002 3.14159 D37 -3.14154 0.00000 0.00000 -0.00005 -0.00005 -3.14159 D38 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D42 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D43 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D44 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D45 -3.14157 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D46 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D47 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D48 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D49 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D50 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000864 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-5.312493D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.488 -DE/DX = 0.0 ! ! R2 R(1,4) 1.2801 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4843 -DE/DX = 0.0 ! ! R4 R(2,3) 1.1943 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5485 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3973 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3749 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4186 -DE/DX = 0.0 ! ! R9 R(6,7) 1.2012 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0895 -DE/DX = 0.0 ! ! R11 R(8,10) 1.093 -DE/DX = 0.0 ! ! R12 R(8,11) 1.093 -DE/DX = 0.0 ! ! R13 R(12,13) 1.395 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3941 -DE/DX = 0.0 ! ! R15 R(13,15) 1.3886 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0798 -DE/DX = 0.0 ! ! R17 R(14,17) 1.3869 -DE/DX = 0.0 ! ! R18 R(14,18) 1.0805 -DE/DX = 0.0 ! ! R19 R(15,19) 1.3881 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0839 -DE/DX = 0.0 ! ! R21 R(17,19) 1.3891 -DE/DX = 0.0 ! ! R22 R(17,21) 1.084 -DE/DX = 0.0 ! ! R23 R(19,22) 1.0835 -DE/DX = 0.0 ! ! A1 A(2,1,4) 110.1387 -DE/DX = 0.0 ! ! A2 A(2,1,8) 125.8965 -DE/DX = 0.0 ! ! A3 A(4,1,8) 123.9648 -DE/DX = 0.0 ! ! A4 A(1,2,3) 130.0562 -DE/DX = 0.0 ! ! A5 A(1,2,6) 103.2586 -DE/DX = 0.0 ! ! A6 A(3,2,6) 126.6852 -DE/DX = 0.0 ! ! A7 A(1,4,5) 110.9489 -DE/DX = 0.0 ! ! A8 A(4,5,6) 112.4375 -DE/DX = 0.0 ! ! A9 A(4,5,12) 118.2438 -DE/DX = 0.0 ! ! A10 A(6,5,12) 129.3188 -DE/DX = 0.0 ! ! A11 A(2,6,5) 103.2163 -DE/DX = 0.0 ! ! A12 A(2,6,7) 126.7963 -DE/DX = 0.0 ! ! A13 A(5,6,7) 129.9874 -DE/DX = 0.0 ! ! A14 A(1,8,9) 110.2452 -DE/DX = 0.0 ! ! A15 A(1,8,10) 110.2 -DE/DX = 0.0 ! ! A16 A(1,8,11) 110.2009 -DE/DX = 0.0 ! ! A17 A(9,8,10) 109.4774 -DE/DX = 0.0 ! ! A18 A(9,8,11) 109.4787 -DE/DX = 0.0 ! ! A19 A(10,8,11) 107.1823 -DE/DX = 0.0 ! ! A20 A(5,12,13) 120.3442 -DE/DX = 0.0 ! ! A21 A(5,12,14) 119.342 -DE/DX = 0.0 ! ! A22 A(13,12,14) 120.3137 -DE/DX = 0.0 ! ! A23 A(12,13,15) 119.1911 -DE/DX = 0.0 ! ! A24 A(12,13,16) 120.2065 -DE/DX = 0.0 ! ! A25 A(15,13,16) 120.6024 -DE/DX = 0.0 ! ! A26 A(12,14,17) 119.5339 -DE/DX = 0.0 ! ! A27 A(12,14,18) 119.5793 -DE/DX = 0.0 ! ! A28 A(17,14,18) 120.8869 -DE/DX = 0.0 ! ! A29 A(13,15,19) 120.9881 -DE/DX = 0.0 ! ! A30 A(13,15,20) 118.8763 -DE/DX = 0.0 ! ! A31 A(19,15,20) 120.1356 -DE/DX = 0.0 ! ! A32 A(14,17,19) 120.7205 -DE/DX = 0.0 ! ! A33 A(14,17,21) 119.1136 -DE/DX = 0.0 ! ! A34 A(19,17,21) 120.1659 -DE/DX = 0.0 ! ! A35 A(15,19,17) 119.2527 -DE/DX = 0.0 ! ! A36 A(15,19,22) 120.3779 -DE/DX = 0.0 ! ! A37 A(17,19,22) 120.3695 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -179.997 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 0.0016 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 0.0045 -DE/DX = 0.0 ! ! D4 D(8,1,2,6) 180.0031 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) 0.0008 -DE/DX = 0.0 ! ! D6 D(8,1,4,5) -180.0006 -DE/DX = 0.0 ! ! D7 D(2,1,8,9) 180.0093 -DE/DX = 0.0 ! ! D8 D(2,1,8,10) -59.0344 -DE/DX = 0.0 ! ! D9 D(2,1,8,11) 59.0508 -DE/DX = 0.0 ! ! D10 D(4,1,8,9) 0.011 -DE/DX = 0.0 ! ! D11 D(4,1,8,10) 120.9673 -DE/DX = 0.0 ! ! D12 D(4,1,8,11) -120.9476 -DE/DX = 0.0 ! ! D13 D(1,2,6,5) -0.0033 -DE/DX = 0.0 ! ! D14 D(1,2,6,7) 179.9995 -DE/DX = 0.0 ! ! D15 D(3,2,6,5) -180.0047 -DE/DX = 0.0 ! ! D16 D(3,2,6,7) -0.0018 -DE/DX = 0.0 ! ! D17 D(1,4,5,6) -0.0034 -DE/DX = 0.0 ! ! D18 D(1,4,5,12) -179.9903 -DE/DX = 0.0 ! ! D19 D(4,5,6,2) 0.0041 -DE/DX = 0.0 ! ! D20 D(4,5,6,7) -179.9989 -DE/DX = 0.0 ! ! D21 D(12,5,6,2) 179.9892 -DE/DX = 0.0 ! ! D22 D(12,5,6,7) -0.0138 -DE/DX = 0.0 ! ! D23 D(4,5,12,13) -179.9879 -DE/DX = 0.0 ! ! D24 D(4,5,12,14) 0.0104 -DE/DX = 0.0 ! ! D25 D(6,5,12,13) 0.0277 -DE/DX = 0.0 ! ! D26 D(6,5,12,14) -179.974 -DE/DX = 0.0 ! ! D27 D(5,12,13,15) -180.002 -DE/DX = 0.0 ! ! D28 D(5,12,13,16) -0.0052 -DE/DX = 0.0 ! ! D29 D(14,12,13,15) -0.0003 -DE/DX = 0.0 ! ! D30 D(14,12,13,16) 179.9965 -DE/DX = 0.0 ! ! D31 D(5,12,14,17) 180.0022 -DE/DX = 0.0 ! ! D32 D(5,12,14,18) 0.0024 -DE/DX = 0.0 ! ! D33 D(13,12,14,17) 0.0004 -DE/DX = 0.0 ! ! D34 D(13,12,14,18) 180.0007 -DE/DX = 0.0 ! ! D35 D(12,13,15,19) -0.0005 -DE/DX = 0.0 ! ! D36 D(12,13,15,20) 179.9991 -DE/DX = 0.0 ! ! D37 D(16,13,15,19) -179.9972 -DE/DX = 0.0 ! ! D38 D(16,13,15,20) 0.0023 -DE/DX = 0.0 ! ! D39 D(12,14,17,19) 0.0002 -DE/DX = 0.0 ! ! D40 D(12,14,17,21) -179.9995 -DE/DX = 0.0 ! ! D41 D(18,14,17,19) -180.0001 -DE/DX = 0.0 ! ! D42 D(18,14,17,21) 0.0003 -DE/DX = 0.0 ! ! D43 D(13,15,19,17) 0.001 -DE/DX = 0.0 ! ! D44 D(13,15,19,22) 180.0009 -DE/DX = 0.0 ! ! D45 D(20,15,19,17) -179.9985 -DE/DX = 0.0 ! ! D46 D(20,15,19,22) 0.0013 -DE/DX = 0.0 ! ! D47 D(14,17,19,15) -0.0009 -DE/DX = 0.0 ! ! D48 D(14,17,19,22) -180.0007 -DE/DX = 0.0 ! ! D49 D(21,17,19,15) 179.9987 -DE/DX = 0.0 ! ! D50 D(21,17,19,22) -0.0011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-1-11-4\Freq\RwB97XD\6-311G(d,p)\C10H8N2O2\RZEPA\17-Nov-20 12\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-311G(d ,p) Freq\\Title Card Required\\0,1\C,2.1856594414,1.0241930878,0.02662 47632\C,2.4609305492,-0.4115687492,0.3039539406\O,3.5004383103,-0.9791 176592,0.4575114927\N,0.9243595949,1.2206531755,-0.0690168148\N,0.2177 025163,0.0296089629,0.116977365\C,1.0470496763,-1.0412035924,0.3531748 443\O,0.7798815,-2.1951357939,0.5530166134\C,3.205014244,2.0928509367, -0.1221039252\H,2.7223924832,3.0492139892,-0.3207663333\H,3.8063514735 ,2.1700440135,0.7873492635\H,3.8876242536,1.8519933556,-0.9410649281\C ,-1.1983448056,0.0705400424,0.0424626751\C,-1.9474277334,-1.092620643, 0.2215727679\C,-1.8342610648,1.2849051344,-0.2115512396\C,-3.332177662 9,-1.0250861332,0.1436749514\H,-1.453083672,-2.0322879968,0.4181766063 \C,-3.2184723938,1.32949374,-0.2851887078\H,-1.2424561263,2.1785058752 ,-0.3483925583\C,-3.9759320154,0.1785269395,-0.1087110345\H,-3.9091527 578,-1.9318999997,0.2836280002\H,-3.7058258348,2.2772796837,-0.4830266 919\H,-5.0570369758,0.219887631,-0.1674170503\\Version=EM64L-G09RevC.0 1\State=1-A\HF=-645.7320997\RMSD=3.406e-09\RMSF=8.650e-06\ZeroPoint=0. 1658373\Thermal=0.1774423\Dipole=-0.1789201,1.3028013,-0.2484149\Dipol eDeriv=-0.054418,0.065109,-0.0160839,0.5026981,0.27032,-0.0202161,-0.0 966612,-0.0408587,0.0347988,0.9539483,-0.2715683,0.0800928,-0.613434,0 .600842,-0.0812603,0.1430005,-0.0651027,0.3353494,-1.0313044,0.1803546 ,-0.0679452,0.3515694,-0.4512963,0.0453043,-0.0994624,0.0372216,-0.306 8668,0.1962135,0.2835746,-0.0347085,0.9368659,0.2580394,-0.0355692,-0. 1550921,-0.0663874,-0.1702137,-1.3458626,0.3936016,-0.1324198,-0.38246 21,-1.1196815,0.1741623,0.010519,0.2106549,-0.1142788,0.5773194,-0.448 4452,0.0964735,-0.6560064,1.5465069,-0.2636883,0.1347118,-0.2538554,0. 3353961,-0.4839979,-0.1498119,0.0197843,0.1028911,-1.2099092,0.1688597 ,-0.026703,0.1569337,-0.3492293,-0.1113274,-0.0723736,0.00485,-0.05163 28,-0.0175601,0.013397,0.001092,0.0124323,0.0661619,0.0306235,0.081301 1,-0.0179408,-0.0050932,-0.0431606,0.0250034,-0.00205,0.0290694,0.0885 858,0.0213669,-0.0407707,-0.0542253,-0.0676199,0.0514364,0.0243988,-0. 074276,-0.010453,-0.0240321,0.0075912,-0.0179947,0.0675473,-0.0327098, 0.0363371,-0.0497857,0.0952439,-0.012976,0.0048244,1.5042394,-0.033445 8,0.0730979,-0.0644055,0.0212015,0.0091633,0.0788435,0.010648,0.089427 ,-0.3400578,-0.028666,-0.0040179,-0.1407408,-0.0938991,-0.0157613,0.01 65884,-0.010416,-0.1405491,-0.2566607,0.0491605,-0.0143301,0.1844463,- 0.0490067,-0.0089719,-0.0392751,-0.0153502,-0.1439458,0.0960413,0.0541 639,0.0006365,0.0749534,0.1189529,-0.0421115,-0.0032034,-0.0430797,-0. 1208038,0.1532896,0.0440618,-0.0078893,0.020629,0.0635115,0.0165924,-0 .0035906,0.0176726,0.1447176,0.057054,-0.0375462,0.0158054,-0.0933362, 0.1349737,-0.0534484,0.0261167,-0.0508257,-0.1203264,0.1126038,-0.0496 451,0.0077527,-0.0763159,0.0331326,0.0165432,0.0126802,0.0178071,0.139 6691,-0.0127005,0.0007748,0.0060954,0.009835,-0.1390549,-0.000557,0.00 44042,-0.0009905,-0.1442369,0.0109561,-0.0689411,0.006879,-0.0869128,- 0.0386321,0.0278138,0.0101961,0.0286545,0.1296567,0.0252336,0.0619126, -0.0165874,0.080923,-0.0547931,0.0387585,-0.0200944,0.037861,0.1266963 ,-0.1101513,0.0051942,-0.0128667,0.0058582,0.0817395,0.0113729,-0.0129 879,0.0113404,0.1391994\Polar=184.2706222,4.4017411,126.2275495,5.1940 215,-12.5319708,59.6548463\PG=C01 [X(C10H8N2O2)]\NImag=0\\0.88778615,0 .07358637,0.57719330,0.02163114,-0.07672543,0.15678933,-0.08691463,-0. 03823768,0.00711478,0.91641865,-0.03020101,-0.17657164,0.01478307,-0.2 7830253,0.58531007,0.00563831,0.01440378,-0.09092351,0.08637121,-0.089 23798,0.19245995,-0.01951491,0.03834556,-0.00898290,-0.64910100,0.2938 7310,-0.08222602,0.71119259,0.05544231,-0.01953631,0.01012598,0.301832 33,-0.25998064,0.05229219,-0.35163890,0.26525841,-0.01213188,0.0093190 8,0.01896240,-0.08369144,0.05191644,-0.06684374,0.09729196,-0.06146847 ,0.03745080,-0.54086165,0.09708701,-0.04156340,-0.04506190,0.06215494, -0.01507257,0.01330218,-0.00715413,0.00215715,0.77294664,0.06801427,-0 .15776582,0.02518264,0.04736212,0.03062708,0.00245945,0.00420530,-0.02 476423,0.00393052,-0.06871210,0.36643878,-0.03621544,0.02655179,-0.045 01650,-0.01234562,0.00315689,0.03069596,0.00006416,0.00339460,-0.00511 782,0.04620722,-0.05940126,0.07454550,-0.06023092,-0.06912561,0.010051 67,-0.03344474,0.03387744,-0.00804343,-0.01639458,-0.00789706,0.000648 67,-0.15077847,-0.01897393,-0.00203926,0.75986695,-0.04432026,0.013714 52,-0.00526361,0.01564311,-0.03795020,0.00863535,-0.01240940,0.0146837 2,-0.00316891,-0.03325109,-0.16306408,0.02230143,-0.02477729,0.5452178 0,0.00548712,-0.00642912,-0.00206487,-0.00469332,0.00949043,0.00295939 ,0.00148076,-0.00295449,0.00126938,0.00058670,0.02296587,-0.03768463,0 .03679166,-0.08733052,0.09513138,0.00025895,-0.00124786,-0.00123373,-0 .11174646,-0.05522016,0.00945720,-0.04541174,0.00955981,-0.00481348,0. 02934884,0.00133411,0.00154463,-0.20996881,0.06347272,-0.01937638,0.51 310992,-0.00834069,-0.03896947,0.01254350,-0.00558292,-0.07663490,-0.0 0396749,0.02580760,0.01012478,0.00290973,-0.02233936,-0.07934145,0.011 96750,0.03120557,-0.15553331,0.02147291,0.12500170,1.02347424,0.000070 67,0.01287566,0.02892287,0.00032443,-0.00630412,-0.09555929,-0.0078063 0,0.00214145,0.01854513,0.00590062,0.01309005,-0.01072415,-0.01342918, 0.02297880,-0.05180051,-0.00647181,-0.15263614,0.19017477,-0.00986902, -0.00541514,0.00074647,0.00284695,-0.03578732,0.00580645,0.00339474,0. 00233057,-0.00012506,-0.00602157,0.00366143,-0.00127695,0.03257608,0.0 2671958,-0.00404155,-0.14294963,-0.15362785,0.02433080,0.12483719,-0.0 1253891,0.00509144,-0.00236823,-0.01505084,-0.04236471,0.01066891,-0.0 0532664,0.00961716,-0.00258415,0.01283982,0.01170932,-0.00030280,0.030 08657,-0.09499386,0.02146486,-0.17285493,-0.69394470,0.10872172,0.1651 5263,0.80668426,0.00205852,-0.00203136,-0.00408424,0.00198681,0.009688 88,0.01774003,0.00128525,-0.00222242,-0.00258049,-0.00296662,-0.000737 33,0.00676350,-0.00466042,0.02131117,0.00979362,0.02787029,0.10962732, -0.07799063,-0.02585064,-0.13552200,0.05196478,-0.15242829,-0.06909121 ,0.00859591,0.01360881,-0.00037470,0.00054332,-0.00221394,0.00091679,- 0.00020901,-0.02974426,-0.02377117,0.00343281,-0.00161297,-0.00282143, -0.00027476,-0.00607045,0.00576501,-0.00132118,0.00299396,-0.00010995, 0.00014373,0.54791076,-0.08093927,-0.18059391,0.01748577,-0.02088887,- 0.01474069,0.00238069,0.00053797,0.00280192,-0.00074082,-0.00441951,0. 00947042,-0.00373844,0.00517576,0.00503998,0.00212072,0.00553744,-0.00 529624,0.00113403,-0.00271628,-0.00089041,0.00010435,-0.04314412,0.554 50694,0.01077829,0.01804211,-0.06772694,0.00432096,0.00334732,0.003122 95,-0.00013982,-0.00072291,-0.00123171,-0.00013204,-0.00465309,-0.0088 5364,-0.00174622,0.00174482,0.01483053,-0.00127937,0.00114435,-0.00082 374,0.00062357,0.00022734,0.00035842,0.00812217,-0.00396023,0.54511742 ,0.01186135,-0.02461574,0.00512766,-0.00513824,-0.00135522,-0.00006306 ,0.00107533,0.00023153,0.00001645,0.00206656,0.00101686,-0.00005589,-0 .00023641,0.00064278,-0.00012062,0.00129539,-0.00160861,0.00037317,-0. 00079011,-0.00018267,-0.00001094,-0.10413122,0.11139369,-0.02318693,0. 10915036,0.01090642,-0.02378104,0.00473317,-0.00439442,-0.00003989,0.0 0007474,0.00069622,0.00025911,-0.00004771,0.00246323,0.00262006,-0.000 49790,-0.00075367,0.00023938,-0.00011322,0.00168924,-0.00062454,0.0001 3168,-0.00098905,-0.00060492,0.00009380,0.10698290,-0.25977539,0.04419 592,-0.11563139,0.28141212,-0.00140920,0.00306325,-0.00148034,0.000496 89,0.00021874,0.00147632,-0.00006902,-0.00006967,-0.00016885,-0.000322 23,-0.00056559,-0.00062526,0.00013624,-0.00004819,-0.00017007,-0.00023 415,-0.00002353,-0.00034860,0.00013752,0.00013176,0.00013992,-0.022375 16,0.04440259,-0.05614179,0.02430660,-0.04899271,0.05486016,-0.0164712 4,-0.00162658,-0.01801054,-0.00051249,0.00101829,0.00012864,0.00067948 ,-0.00049821,0.00008862,-0.00004867,-0.00287844,-0.00174272,-0.0013901 1,-0.00096512,0.00214371,-0.00068748,0.00055171,-0.00028932,0.00012326 ,-0.00028914,0.00007960,-0.12289008,-0.00928147,-0.12440052,-0.0072097 6,-0.00236567,-0.01017920,0.13634870,-0.01377638,-0.00019886,-0.020808 72,-0.00094395,0.00019144,0.00029429,0.00105385,0.00004745,0.00028124, 0.00075726,-0.00073047,-0.00139830,-0.00123077,-0.00219398,0.00211466, -0.00169565,0.00132460,-0.00091685,0.00041326,-0.00050513,0.00032163,- 0.01040849,-0.04950978,-0.01418110,0.01433635,0.00435681,0.02425915,0. 01489454,0.04876679,0.00338069,-0.00068962,0.00621911,-0.00122491,0.00 047331,0.00009592,0.00068490,0.00001583,-0.00001377,0.00098578,0.00026 284,0.00045828,0.00037722,-0.00000025,-0.00096546,0.00005424,-0.000070 48,0.00006536,-0.00003310,-0.00003791,-0.00000860,-0.12404044,-0.01398 980,-0.23321038,-0.00059425,-0.00075921,-0.00339923,0.13440519,0.01591 095,0.25113239,-0.01789080,0.00444394,0.01559934,-0.00060417,0.0009292 5,-0.00056655,0.00075295,-0.00048129,0.00015925,-0.00014933,-0.0020553 3,0.00261648,-0.00119206,-0.00169586,-0.00170768,-0.00072240,0.0006219 7,0.00001153,0.00012860,-0.00030796,0.00004005,-0.14660294,0.03877279, 0.12704461,-0.00791382,0.00125096,0.00954069,0.01191360,-0.00390240,-0 .01398586,0.16210773,-0.01628328,0.00758904,0.01911432,-0.00043147,-0. 00006863,-0.00027791,0.00077470,-0.00005466,-0.00019237,0.00020637,-0. 00023002,0.00171989,-0.00112229,-0.00279045,-0.00157569,-0.00166751,0. 00147635,0.00022414,0.00041817,-0.00053500,-0.00008264,0.03757714,-0.0 6218804,-0.04514952,0.01565579,-0.00417562,-0.02236376,0.00165469,-0.0 0127444,-0.00117583,-0.03728243,0.06262889,0.00025863,0.00054312,-0.00 014979,0.00139868,-0.00029981,0.00044692,-0.00095401,-0.00005959,0.000 01460,-0.00119794,-0.00021917,0.00006107,0.00000299,0.00052465,-0.0005 6758,0.00050299,-0.00040817,-0.00005140,-0.00011016,0.00020953,0.00001 566,0.12711116,-0.04523349,-0.19681869,-0.00576838,0.00119213,0.005837 84,0.01750307,-0.00622218,-0.02032564,-0.13858676,0.04993621,0.2115096 6,0.00536580,-0.00245026,0.00066719,0.00004345,0.00811807,-0.00172772, 0.00431915,-0.00283816,0.00073926,-0.02867445,-0.02135657,0.00294918,- 0.24703682,0.00578996,-0.01089930,-0.02703480,0.02472235,-0.00569931,0 .00148998,-0.01268229,0.00251017,0.00166981,-0.00066024,0.00012220,0.0 0002885,0.00029702,-0.00005209,0.00037939,0.00076654,-0.00004270,0.000 41130,0.00076580,-0.00020069,0.65525610,-0.00176700,-0.00759166,0.0014 6427,-0.00043122,-0.00731143,0.00223709,0.00416605,0.00131029,-0.00009 307,-0.03965965,0.00495881,-0.00423766,0.02032840,-0.12457623,0.016718 65,0.02794060,0.01513903,-0.00197794,-0.00457672,-0.00053165,-0.000525 18,-0.00155914,0.00115909,0.00001455,0.00013837,0.00012998,-0.00002171 ,-0.00023595,-0.00024113,0.00005189,-0.00032934,-0.00035583,0.00002612 ,0.01160658,0.70597923,0.00054131,0.00143190,0.00057370,-0.00015163,0. 00264262,0.00446715,-0.00054974,-0.00042413,-0.00021212,0.00632308,-0. 00337291,-0.00695811,-0.01358922,0.01603851,-0.04261316,-0.00628523,-0 .00213659,-0.00269757,0.00101795,-0.00090609,-0.00199523,0.00028914,0. 00005617,0.00163781,-0.00002303,-0.00001418,-0.00002162,0.00033019,0.0 0037951,-0.00006857,-0.00018735,-0.00020240,0.00001442,0.02144908,-0.1 0082851,0.17579054,-0.00141381,-0.00158415,0.00020734,0.00024047,-0.00 239775,0.00047197,-0.00050039,0.00071844,-0.00015721,-0.00448529,0.004 68664,-0.00112516,-0.03220761,-0.03807159,0.00530889,0.00210773,-0.001 92625,0.00043357,-0.00557910,0.00139855,-0.00057581,-0.00062621,0.0004 3202,-0.00009836,0.00000960,-0.00004935,0.00000939,-0.00015839,-0.0002 3224,0.00002765,-0.00016052,-0.00023266,0.00004099,-0.17387500,-0.0402 0247,0.00244137,0.71113164,-0.00053371,0.00144416,-0.00022421,-0.00047 259,-0.00139791,0.00015938,-0.00040138,0.00032086,-0.00007298,0.004931 76,0.00214524,0.00003779,-0.00859912,0.00616575,-0.00080197,0.00313727 ,0.00366597,-0.00044392,-0.00489461,-0.00023247,0.00003285,0.00006098, -0.00013159,-0.00001420,-0.00004328,-0.00006227,0.00000986,0.00001889, -0.00003905,0.00001298,0.00002491,-0.00002849,0.00000889,-0.11372852,- 0.27548114,0.03275381,-0.04172523,0.71746300,0.00001402,-0.00027395,0. 00041499,0.00011783,0.00006861,-0.00041778,0.00004890,-0.00002004,0.00 003357,-0.00117343,0.00002609,0.00102626,-0.00012725,-0.00219686,0.004 41795,-0.00049947,-0.00068435,0.00055463,0.00058483,0.00032866,0.00115 757,-0.00003037,0.00000339,-0.00022679,0.00000832,0.00000958,0.0000009 8,-0.00002865,-0.00003112,0.00002387,0.00000359,0.00002892,0.00001542, 0.01600512,0.03622796,-0.07464508,0.03486950,-0.10918730,0.15780089,0. 00026899,0.00109163,-0.00016796,-0.00035010,0.00195969,-0.00037988,-0. 00176345,-0.00013063,-0.00005839,-0.00142555,0.00396856,-0.00089073,-0 .03974159,0.04427999,-0.01024164,-0.00057852,-0.01019408,0.00180801,0. 00025057,0.00360553,-0.00063823,0.00009440,0.00001947,-0.00000266,-0.0 0002492,-0.00007234,0.00001276,-0.00004246,-0.00002493,0.00000600,-0.0 0004043,-0.00002620,-0.00000068,-0.15675788,0.02799112,-0.00931485,0.0 6914452,0.01920522,-0.00077134,0.72862795,-0.00073632,-0.00183042,0.00 022232,0.00105822,0.00240518,-0.00037877,-0.00024960,-0.00089730,0.000 14976,0.00143356,-0.00139669,0.00068351,0.01350367,0.00713379,0.000094 36,-0.00445211,-0.00068846,0.00007148,0.00121662,0.00014303,-0.0000226 5,0.00025224,0.00001366,0.00002322,-0.00008012,-0.00005098,0.00000306, 0.00003630,0.00007397,-0.00000072,0.00003049,0.00007019,-0.00002194,0. 10225733,-0.28268010,0.04426718,-0.03075881,-0.05122074,0.00992744,0.0 4820035,0.70379709,0.00016895,0.00030988,-0.00048001,-0.00021525,-0.00 033609,0.00012975,-0.00003632,0.00015537,-0.00005133,-0.00042432,0.000 80086,0.00176453,-0.00456724,0.00154735,0.00367035,0.00075423,-0.00020 099,0.00091689,-0.00019871,0.00009171,-0.00031560,-0.00004541,0.000012 02,0.00006985,0.00001427,0.00000347,-0.00001367,0.00001007,-0.00001462 ,0.00000326,-0.00002650,-0.00001360,0.00000501,-0.02301316,0.04075961, -0.07744758,0.00844459,0.01228857,0.00861702,0.01915529,-0.10259046,0. 15501842,0.00059702,-0.00000749,0.00002711,-0.00029868,0.00060259,-0.0 0009582,0.00021348,-0.00013538,0.00003114,-0.00055862,-0.00073507,0.00 004400,0.00491709,0.00114976,-0.00028557,-0.00061749,0.00065351,-0.000 12389,-0.00083307,0.00052685,-0.00016300,0.00012821,-0.00003381,0.0000 2317,0.00002603,0.00004034,-0.00000631,0.00001928,0.00006824,-0.000005 44,0.00001663,0.00006269,-0.00001741,-0.03378904,-0.08435103,0.0137299 7,-0.34936512,0.04688373,-0.02215081,-0.05582640,0.03342867,-0.0084851 0,0.70047663,0.00005549,-0.00036676,0.00008090,-0.00040719,-0.00043017 ,-0.00005447,0.00011524,0.00020518,-0.00001719,-0.00260444,0.00010195, 0.00011283,-0.00067254,-0.00718945,0.00248123,-0.00004889,-0.00179410, 0.00022687,0.00317298,0.00018618,0.00022042,-0.00023853,0.00010848,-0. 00007427,0.00002619,0.00003149,-0.00000406,-0.00003028,-0.00004843,0.0 0001010,-0.00001731,-0.00003618,0.00000498,-0.02732098,0.04692721,-0.0 0904570,-0.02380529,-0.13070419,0.01125126,0.03503380,-0.02383276,0.00 480950,0.03278885,0.71827034,0.00001518,0.00007825,0.00004596,0.000090 29,-0.00000666,-0.00061724,-0.00001510,-0.00002908,0.00008707,0.000389 27,0.00020025,0.00135964,0.00005032,0.00256714,0.00596341,0.00000539,0 .00025971,-0.00059558,-0.00065089,0.00009671,0.00052632,0.00006106,-0. 00006458,-0.00021859,-0.00000373,-0.00000340,0.00000320,-0.00002963,-0 .00002304,0.00000759,0.00003967,0.00004658,-0.00000192,0.00321113,-0.0 1173953,0.00720587,-0.00911395,0.01459121,-0.06671885,-0.00878170,0.00 473471,-0.00801649,0.02037864,-0.10485037,0.16158551,0.00061979,-0.000 28589,0.00009218,-0.00085131,0.00047893,-0.00017024,0.00058672,-0.0001 2106,0.00005629,-0.00086027,-0.00037670,0.00004940,-0.00122550,0.00374 710,-0.00055897,-0.00030311,-0.00743097,0.00131501,-0.00297185,0.00495 184,-0.00098923,-0.00004664,0.00005664,-0.00001720,0.00002298,0.000056 34,-0.00000949,0.00001570,0.00000571,-0.00000343,0.00001611,0.00000814 ,0.00000269,0.01417868,-0.01719230,0.00362270,-0.11749691,0.11730663,- 0.02534683,-0.00205063,-0.00363312,0.00028162,-0.00799956,0.02675694,- 0.00548644,0.12343703,0.00012169,0.00001852,-0.00003835,-0.00009007,0. 00013110,0.00013616,0.00014578,-0.00002654,-0.00001307,-0.00019593,-0. 00033519,-0.00002869,0.00065719,0.00071364,-0.00083774,-0.00201040,-0. 00110998,0.00026375,0.00463186,-0.00067762,0.00009634,0.00000543,-0.00 000247,0.00001872,0.00000785,0.00001391,-0.00000137,0.00000999,0.00001 183,-0.00000168,0.00000734,0.00000664,-0.00000213,0.01406651,-0.016179 49,0.00449699,0.11263649,-0.28553408,0.05080711,-0.00372007,-0.0023255 9,0.00139157,-0.00244557,0.00557199,-0.00046129,-0.12275718,0.29774639 ,0.00001702,-0.00005748,-0.00020929,-0.00006537,0.00016232,0.00085921, 0.00000707,-0.00002554,-0.00012962,0.00001640,-0.00003693,-0.00043234, 0.00001097,-0.00069262,-0.00387112,0.00031683,0.00001016,0.00084798,-0 .00093122,0.00011106,-0.00140086,-0.00000777,0.00002109,0.00009347,-0. 00000058,0.00000089,0.00000424,0.00000669,0.00001145,-0.00000538,-0.00 000808,-0.00001542,-0.00000059,-0.00214145,0.00302197,0.00394669,-0.02 448528,0.05102278,-0.04940856,0.00029776,0.00139601,0.00593279,-0.0001 0184,0.00091996,0.00352327,0.02718400,-0.05569283,0.03869938,-0.000456 49,-0.00028945,0.00002278,0.00024695,0.00021950,-0.00000184,0.00006306 ,-0.00010198,0.00001831,-0.00074761,0.00002572,-0.00004137,0.00618466, -0.00341034,0.00062674,-0.00151841,0.00105531,-0.00030319,0.00079388,- 0.00093564,0.00020456,0.00002138,0.00000711,0.00000362,-0.00002045,-0. 00002069,0.00000375,-0.00000752,-0.00001015,0.00000049,-0.00000812,-0. 00001083,0.00000268,-0.02320607,0.09046589,-0.01801344,-0.06231805,-0. 03010626,0.00290916,-0.35400236,-0.02984721,-0.00823273,0.07359516,-0. 03377549,0.00929524,-0.00089525,-0.00091023,0.00016345,0.69832650,0.00 019166,0.00056831,-0.00006128,0.00006035,-0.00087736,0.00005930,0.0003 1180,0.00028913,-0.00002503,-0.00240511,-0.00001805,-0.00010757,0.0004 1536,-0.00764778,0.00258843,0.00119723,-0.00043951,0.00028244,0.000709 10,0.00068076,-0.00007280,-0.00004222,0.00001037,-0.00001909,0.0000318 8,0.00001989,-0.00000569,-0.00001890,-0.00003801,-0.00000744,-0.000018 20,-0.00002915,0.00001786,0.03270858,0.03682109,-0.00434375,-0.0322631 0,-0.01814551,0.00064513,0.04157513,-0.12996103,0.01425226,0.02201024, -0.05873385,0.01348316,-0.00088119,0.00029729,-0.00024613,-0.02185289, 0.72010540,-0.00006579,-0.00008403,0.00019740,0.00002701,0.00006740,-0 .00057979,-0.00005810,-0.00004457,0.00007870,0.00040710,0.00000908,0.0 0004140,-0.00007911,0.00240614,0.00583047,-0.00033065,0.00027574,0.000 71551,-0.00009813,-0.00015122,0.00012734,0.00001266,-0.00001676,-0.000 07877,-0.00000594,-0.00000817,-0.00001793,-0.00000224,-0.00000506,0.00 000275,0.00000840,0.00001624,-0.00000554,-0.00736049,-0.00161334,0.004 83883,0.00330683,0.00074670,-0.00636181,-0.02140301,0.01087645,-0.0663 5708,-0.00099381,0.01084671,0.00668674,0.00015851,-0.00024721,-0.00075 731,0.03038075,-0.10788895,0.16206126,-0.00038603,-0.00067721,0.000106 08,-0.00011055,0.00075297,-0.00015702,0.00020497,-0.00031871,0.0000714 7,-0.00809126,0.00322051,-0.00093210,-0.00044959,-0.00134015,0.0003598 5,0.00001720,0.00004520,0.00000372,-0.00014112,-0.00043657,0.00007370, 0.00010613,0.00004234,-0.00000517,-0.00008087,-0.00006293,0.00000513,0 .00001557,0.00002687,0.00000170,0.00001501,0.00002694,-0.00000978,0.01 288314,0.01154079,-0.00173747,-0.00114150,0.00308049,-0.00088716,-0.14 397711,-0.13236914,0.01940951,-0.00071444,0.00089093,-0.00015855,0.000 58301,0.00071464,-0.00011155,-0.01030784,-0.02619943,0.00417590,0.1563 6660,0.00055190,0.00137810,-0.00022571,-0.00042269,-0.00057735,0.00013 799,-0.00010511,0.00038173,-0.00008753,-0.00144797,0.00007877,-0.00025 760,-0.00160732,-0.00059806,-0.00049008,0.00008894,-0.00049496,0.00005 208,0.00027359,0.00042415,-0.00006513,-0.00008386,0.00005127,-0.000004 16,0.00001209,-0.00000141,0.00001094,-0.00001460,-0.00004223,-0.000000 05,-0.00001100,-0.00004799,0.00001395,-0.01713655,-0.01707151,0.003188 29,0.00369336,-0.00317636,0.00179421,-0.12909965,-0.26090532,0.0349943 3,0.00102396,0.00013219,-0.00013037,-0.00100776,-0.00079584,0.00012767 ,0.00353480,0.00638323,-0.00035158,0.14067470,0.27241425,-0.00012023,- 0.00028499,0.00005647,0.00005990,0.00019363,0.00024520,0.00003225,-0.0 0009783,-0.00004655,-0.00007177,-0.00003505,-0.00093769,0.00040874,-0. 00047678,-0.00273585,-0.00000412,0.00004977,-0.00024364,-0.00005709,-0 .00009862,0.00001599,0.00001814,0.00000183,0.00005073,-0.00000869,0.00 000739,0.00005324,-0.00000808,0.00003097,-0.00000867,0.00001467,-0.000 01325,-0.00000235,0.00355136,0.00454240,0.00393657,-0.00099994,0.00176 565,0.00523396,0.01880586,0.03483909,-0.04362221,-0.00018341,-0.000136 59,-0.00082082,0.00020616,0.00020910,0.00012562,-0.00130721,-0.0017561 8,0.00383328,-0.01980355,-0.03872043,0.03262680,-0.00020076,0.00013154 ,-0.00003563,0.00043597,-0.00032637,0.00007440,-0.00039944,0.00015716, -0.00004733,0.00021471,0.00083301,-0.00013479,-0.00619503,0.00127817,- 0.00048285,0.00140487,-0.00276814,0.00057477,-0.00026791,0.00143655,-0 .00026739,-0.00006709,0.00004244,-0.00000989,0.00000009,-0.00002914,0. 00000552,-0.00003980,-0.00005637,0.00000302,-0.00004019,-0.00005470,0. 00001347,0.00339424,-0.00420510,0.00129465,-0.02124947,0.03116560,-0.0 0718337,-0.03202520,-0.02546059,0.00275900,-0.17982816,0.12216142,-0.0 2790849,-0.00514648,-0.00098097,-0.00041503,-0.19681184,-0.13312382,0. 01835526,-0.00504777,0.00117885,-0.00080944,0.75948755,0.00047618,0.00 012639,0.00000727,-0.00022590,0.00029877,-0.00004179,0.00007115,-0.000 06002,0.00001261,0.00031990,-0.00046221,0.00006482,-0.00042272,0.00315 963,-0.00078145,0.00037062,-0.00009679,0.00004121,-0.00097619,0.000633 35,-0.00019952,0.00008044,-0.00003034,0.00000533,0.00001891,0.00002518 ,-0.00000435,0.00001668,0.00004476,-0.00000246,0.00001666,0.00004396,- 0.00001160,-0.00326864,-0.08279701,0.01371845,0.08492459,0.03435944,-0 .00063871,-0.07961010,0.04320227,-0.01007402,0.05008424,-0.29298262,0. 04422770,-0.00069709,0.00182145,0.00100611,-0.06111550,-0.27713245,0.0 3610983,0.00128882,0.00180677,0.00110708,0.00052224,0.66074658,-0.0000 9940,-0.00000936,0.00003929,0.00005617,-0.00004665,0.00014139,-0.00003 154,0.00001669,-0.00001445,-0.00003960,0.00008914,-0.00021133,-0.00016 933,-0.00069941,-0.00083821,-0.00000340,-0.00010693,0.00005204,0.00017 658,-0.00008600,-0.00017755,-0.00001699,0.00000363,-0.00002300,-0.0000 0333,-0.00000664,-0.00000229,-0.00000373,-0.00001295,0.00000299,-0.000 00638,-0.00000797,0.00000417,0.00112152,0.01367239,-0.01005259,-0.0170 9773,-0.00317863,0.00891374,0.01274425,-0.00751538,0.01096218,-0.01461 577,0.04763537,-0.07545272,-0.00046665,0.00099189,0.00724901,0.0050754 4,0.03270647,-0.07147704,-0.00082986,0.00110226,0.00723929,0.02934318, -0.09667574,0.15561665,-0.00006180,-0.00013714,0.00002374,0.00009354,- 0.00007692,0.00001906,-0.00013093,0.00006759,-0.00001835,-0.00051118,0 .00022902,-0.00006064,-0.00065944,-0.00139018,0.00021205,0.00028295,-0 .00078570,0.00015541,0.00007340,0.00043805,-0.00007802,-0.00005790,0.0 0004042,-0.00001192,0.00000769,0.00000068,0.00000018,-0.00001698,-0.00 001863,0.00000147,-0.00001687,-0.00001770,0.00000383,-0.00486658,0.001 28347,-0.00082142,-0.01192628,-0.02729568,0.00429394,-0.00082999,0.000 87964,-0.00015473,-0.13953979,-0.12540332,0.01836699,0.00080396,0.0002 7156,0.00020187,-0.00042062,0.00315547,-0.00094092,0.00002977,-0.00007 060,0.00005683,0.01180059,0.01363249,-0.00214350,0.14492010,-0.0000176 4,0.00003643,-0.00001307,0.00008218,-0.00004759,0.00001082,-0.00008384 ,0.00003086,-0.00001071,0.00009648,0.00012693,-0.00004065,-0.00013784, 0.00019046,0.00000953,0.00005910,-0.00020210,0.00004998,-0.00005122,0. 00009439,-0.00001661,-0.00000559,0.00000250,0.00000607,0.00000192,-0.0 0000230,0.00000075,-0.00000422,-0.00000587,-0.00000140,-0.00000523,-0. 00000708,0.00000254,0.00129782,0.00191761,0.00109121,0.00339210,0.0046 7857,-0.00001508,0.00095970,0.00018400,-0.00017099,-0.12585643,-0.2568 6615,0.03425445,-0.00019245,0.00048894,-0.00093373,0.00365838,-0.00333 713,0.00211167,-0.00004940,-0.00004401,-0.00015971,-0.01761862,-0.0163 9048,0.00292031,0.13490709,0.26956889,0.00000179,-0.00001871,-0.000026 46,-0.00001029,0.00000337,-0.00001092,0.00000956,-0.00000358,-0.000004 69,-0.00003627,-0.00003434,-0.00011360,-0.00001884,-0.00004957,0.00028 530,-0.00000008,0.00001015,0.00005228,0.00001217,0.00000642,0.00001654 ,-0.00000344,0.00000823,0.00003514,-0.00000005,0.00000069,0.00000114,0 .00000242,0.00000507,-0.00000269,-0.00000207,-0.00000519,-0.00000159,- 0.00082376,0.00109078,0.00726273,-0.00136581,-0.00146549,0.00393350,-0 .00016919,-0.00017504,-0.00096482,0.01845076,0.03427512,-0.04430293,0. 00028708,-0.00091152,-0.00434350,-0.00103385,0.00208793,0.00674243,0.0 0005296,-0.00016074,-0.00086534,0.00361956,0.00439775,0.00332091,-0.01 929188,-0.03840616,0.03289476,-0.00007058,0.00000596,-0.00000356,0.000 12546,0.00013762,-0.00001846,-0.00023288,0.00000232,-0.00001126,0.0002 2702,0.00019466,-0.00002994,-0.00076500,0.00182300,-0.00038181,-0.0002 8615,-0.00081245,0.00013853,0.00010660,0.00026076,-0.00004510,-0.00002 247,0.00002291,-0.00000573,-0.00000497,-0.00001361,0.00000184,-0.00001 235,-0.00001359,0.00000277,-0.00001260,-0.00001351,0.00000114,-0.00504 437,-0.00085887,-0.00043816,-0.00096433,-0.00074234,0.00014092,-0.0093 2432,0.02861465,-0.00589218,-0.00109696,-0.00355067,0.00026135,0.00005 116,0.00007680,0.00003505,-0.11665382,0.11005870,-0.02398799,0.0008325 9,-0.00027014,0.00030507,0.01195298,-0.01609985,0.00335028,0.00040178, -0.00082252,0.00016708,0.12014911,0.00002347,-0.00003534,0.00000413,-0 .00009599,0.00003535,-0.00001447,0.00009466,-0.00003149,0.00000961,0.0 0001340,-0.00011058,0.00004014,0.00019352,-0.00000153,0.00004717,-0.00 012763,0.00027826,-0.00006753,0.00005235,-0.00013104,0.00003482,0.0000 1303,-0.00000530,0.00000337,-0.00000265,0.00000452,0.00000068,0.000006 88,0.00000854,-0.00000009,0.00000824,0.00000669,-0.00000236,-0.0008652 5,0.00213626,0.00096273,-0.00079823,0.00029353,-0.00028514,-0.00228678 ,0.00267011,0.00007835,-0.00414366,-0.00276542,0.00164745,0.00005056,- 0.00003678,-0.00017343,0.11051739,-0.27480570,0.04879031,0.00032412,0. 00051278,-0.00092194,0.01511610,-0.01657134,0.00448846,0.00070871,-0.0 0099925,0.00023163,-0.11851181,0.28895107,-0.00000674,0.00000336,-0.00 001980,0.00002451,-0.00000346,-0.00001687,-0.00002830,0.00000527,-0.00 000582,0.00000326,0.00004863,0.00009477,-0.00008146,0.00012429,0.00017 801,0.00001262,-0.00009985,-0.00003680,-0.00000673,0.00004464,0.000036 14,-0.00000392,0.00000384,0.00000876,-0.00000017,0.00000016,0.00000885 ,-0.00000526,0.00000148,-0.00000171,0.00000139,-0.00000593,0.00000038, -0.00043690,0.00096265,0.00737957,0.00015136,-0.00028255,-0.00098878,- 0.00019327,0.00153876,0.00338810,0.00037075,0.00167550,0.00693702,0.00 003984,-0.00017212,-0.00095648,-0.02407209,0.04876912,-0.04871679,0.00 019558,-0.00094994,-0.00438445,-0.00240717,0.00301270,0.00322262,-0.00 011533,0.00015935,0.00004046,0.02628104,-0.05399663,0.03775018,0.00001 287,0.00009938,-0.00001568,0.00007404,-0.00008039,0.00001205,-0.000121 39,0.00005667,-0.00001516,-0.00008587,0.00010708,-0.00001727,-0.000015 14,-0.00009346,0.00006698,0.00006961,-0.00001292,0.00000395,-0.0001918 4,0.00001840,-0.00000727,-0.00001900,0.00000255,-0.00000279,0.00000654 ,-0.00000108,0.00000033,-0.00000766,-0.00000907,-0.00000101,-0.0000076 8,-0.00000784,0.00000348,0.00086511,-0.00009247,0.00007209,0.00083400, 0.00272723,-0.00079745,0.00037447,-0.00332473,0.00029412,-0.00952220,- 0.00312692,-0.00001604,-0.00046763,-0.00024272,0.00001106,-0.01185715, 0.00437934,-0.00150622,-0.00060594,0.00024506,-0.00008544,-0.34137186, 0.01059307,-0.01634023,0.00062457,0.00039024,0.00015215,0.00064408,-0. 00029041,0.00027700,0.36076807,0.00008472,0.00008102,-0.00001873,-0.00 005998,-0.00000590,0.00002274,0.00001587,0.00002061,-0.00000698,-0.000 11445,-0.00005858,-0.00002031,-0.00012333,0.00028027,-0.00025454,-0.00 006364,-0.00031273,0.00006115,0.00028226,0.00014747,-0.00003392,-0.000 00356,-0.00000049,0.00000546,0.00000547,0.00000590,-0.00000014,0.00000 061,0.00000116,-0.00000095,-0.00000020,-0.00000016,0.00000047,-0.00008 910,-0.00166143,0.00024688,0.00216490,-0.00438272,0.00221419,-0.002725 41,-0.00390393,0.00190591,0.02838476,0.00421507,0.00112101,0.00115688, 0.00020188,0.00006262,-0.02709744,0.00599006,-0.00184539,-0.00117579,0 .00019180,-0.00004555,0.01060076,-0.05974530,0.00471907,-0.00041832,0. 00058236,-0.00088682,0.00051198,0.00059666,-0.00083927,-0.01133701,0.0 5775698,-0.00001297,-0.00001812,-0.00003976,0.00000836,0.00002176,0.00 012900,-0.00000764,-0.00000506,-0.00002071,0.00002360,-0.00000976,-0.0 0013586,0.00007249,-0.00025293,-0.00101836,0.00001344,0.00006367,0.000 02445,-0.00005612,-0.00004631,-0.00010263,-0.00000165,0.00000575,0.000 02893,-0.00000087,-0.00000045,0.00000376,0.00000171,0.00000355,-0.0000 0142,-0.00000243,-0.00000483,-0.00000008,0.00007135,0.00024660,-0.0003 4225,-0.00069420,0.00224077,0.00662330,0.00018358,0.00187762,0.0067906 3,-0.00582736,-0.00036807,0.00281354,-0.00024698,-0.00000365,0.0002333 9,0.00429872,-0.00035817,0.00319595,0.00017660,0.00002159,0.00025041,- 0.01634143,0.00471878,-0.03851512,0.00030135,-0.00084859,-0.00394864,0 .00012910,-0.00087725,-0.00391735,0.01791134,-0.00640690,0.02794883\\- 0.00000253,-0.00000129,0.00000212,0.00000648,0.00002064,-0.00000381,0. 00000051,-0.00000553,0.00000188,-0.00001954,-0.00002131,0.00000275,0.0 0000697,0.00003851,0.00000070,0.00001088,-0.00003318,0.00000073,0.0000 0508,0.00001876,-0.00000126,-0.00000796,-0.00000130,-0.00000546,-0.000 00337,0.00000318,0.00000105,-0.00000100,0.00000417,-0.00000013,-0.0000 0070,0.00000378,0.00000026,0.00000461,-0.00000192,-0.00000440,0.000003 79,0.00000078,0.00000320,-0.00000367,0.00000265,0.00000029,0.00000014, 0.00000112,0.00000046,0.00000237,-0.00000277,-0.00000165,-0.00000119,- 0.00000693,0.00000113,-0.00000275,-0.00000194,-0.00000053,-0.00000287, -0.00000390,0.00000037,0.00000410,-0.00000542,0.00000070,0.00000003,-0 .00000220,-0.00000005,0.00000063,-0.00000592,0.00000166\\\@ THE WORLD IS MADE UP OF THE WILLS, THE WON'TS, AND THE CANT'S: THE WILLS DO EVERYTHING, THE WON'TS DO NOTHING, THE CAN'TS CAN'T DO ANYTHING. -- FROM WALT DISNEY'S "BLACK HOLE" Job cpu time: 0 days 1 hours 53 minutes 58.4 seconds. File lengths (MBytes): RWF= 217 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 17 08:38:59 2012.