Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/rzepa/run/65477/Gau-6785.inp -scrdir=/home/rzepa/run/65477/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 6786. 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 11-Nov-2012 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=41400MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2905101.cx1b/rwf ---------------------------------------------------------------------- # freq wb97xd/6-311g(d,p) scrf=(cpcm,solvent=water) # integral=grid=ul trafine ---------------------------------------------------------------------- 1/10=4,30=1,38=1/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=2,72=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=1,98=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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: O 0.97043 -0.88359 2.09183 O -0.86971 1.91043 -0.63464 O -0.6803 -2.6016 0.04424 O 4.8094 -1.84922 -0.03967 N -0.42517 -0.32404 -0.24397 N 2.8378 -1.39422 0.94917 C 1.01766 -0.27433 -0.24123 C 1.64193 -0.85514 -1.50606 C 3.15709 -0.74686 -1.39782 C 1.56485 -0.88576 1.0295 C -1.24707 0.77552 -0.44302 C -1.16309 -1.50888 -0.10054 C -2.64133 0.2662 -0.3806 C -2.59254 -1.10597 -0.17387 C 3.69921 -1.38631 -0.1495 C -3.8399 0.94098 -0.49482 C -3.74073 -1.86438 -0.07245 C -5.00843 0.18459 -0.3912 C -4.95959 -1.19296 -0.18419 H 1.34639 0.78589 -0.15324 H 1.33098 -1.8932 -1.648 H 1.30182 -0.26289 -2.35515 H 3.66856 -1.19246 -2.24988 H 3.4296 0.31404 -1.35513 H 3.22189 -1.76467 1.81019 H -3.87146 2.01123 -0.65669 H -3.69742 -2.93451 0.08775 H -5.97074 0.67502 -0.47367 H -5.88483 -1.75128 -0.10908 O 1.6883 2.37343 -2.30191 H 0.75271 2.25183 -2.12323 H 2.07044 2.38126 -1.37129 O 2.39927 2.33948 0.18973 Na 0.55641 3.06052 1.1257 H 3.25956 2.01327 0.44999 O -0.52771 1.43559 2.51459 H -1.47635 1.30074 2.52153 H -0.13591 0.55135 2.42811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 8 0 0.970429 -0.883587 2.091826 2 8 0 -0.869711 1.910433 -0.634640 3 8 0 -0.680297 -2.601598 0.044244 4 8 0 4.809403 -1.849217 -0.039667 5 7 0 -0.425171 -0.324035 -0.243970 6 7 0 2.837799 -1.394219 0.949174 7 6 0 1.017664 -0.274326 -0.241228 8 6 0 1.641934 -0.855140 -1.506062 9 6 0 3.157090 -0.746860 -1.397817 10 6 0 1.564850 -0.885760 1.029500 11 6 0 -1.247072 0.775520 -0.443017 12 6 0 -1.163095 -1.508881 -0.100540 13 6 0 -2.641329 0.266204 -0.380603 14 6 0 -2.592535 -1.105972 -0.173865 15 6 0 3.699209 -1.386305 -0.149504 16 6 0 -3.839897 0.940983 -0.494820 17 6 0 -3.740730 -1.864381 -0.072449 18 6 0 -5.008429 0.184590 -0.391195 19 6 0 -4.959586 -1.192959 -0.184190 20 1 0 1.346392 0.785887 -0.153242 21 1 0 1.330975 -1.893200 -1.648004 22 1 0 1.301819 -0.262888 -2.355148 23 1 0 3.668564 -1.192463 -2.249879 24 1 0 3.429603 0.314041 -1.355126 25 1 0 3.221892 -1.764667 1.810194 26 1 0 -3.871458 2.011234 -0.656692 27 1 0 -3.697423 -2.934510 0.087748 28 1 0 -5.970739 0.675022 -0.473667 29 1 0 -5.884826 -1.751282 -0.109083 30 8 0 1.688299 2.373426 -2.301913 31 1 0 0.752709 2.251828 -2.123234 32 1 0 2.070439 2.381258 -1.371292 33 8 0 2.399265 2.339479 0.189733 34 11 0 0.556410 3.060517 1.125701 35 1 0 3.259556 2.013265 0.449990 36 8 0 -0.527712 1.435589 2.514590 37 1 0 -1.476353 1.300744 2.521532 38 1 0 -0.135906 0.551346 2.428110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.315817 0.000000 3 O 3.141504 4.566748 0.000000 4 O 4.495934 6.836761 5.541654 0.000000 5 N 2.777902 2.311512 2.309859 5.456069 0.000000 6 N 2.247992 5.212948 3.828010 2.252122 3.635362 7 C 2.411757 2.913783 2.894954 4.110741 1.443694 8 C 3.660127 3.836161 3.293375 3.629237 2.479490 9 C 4.120411 4.884544 4.499459 2.406221 3.787181 10 C 1.217324 4.063883 2.992577 3.549435 2.428465 11 C 3.754381 1.211259 3.458841 6.613080 1.387142 12 C 3.122401 3.473189 1.203365 5.982497 1.403198 13 C 4.525453 2.430361 3.500061 7.752719 2.297478 14 C 4.228182 3.504160 2.437442 7.440370 2.305170 15 C 3.566865 5.654986 4.549126 1.207842 4.260030 16 C 5.758388 3.127521 4.777399 9.099603 3.650144 17 C 5.276463 4.775775 3.150136 8.550209 3.659920 18 C 6.561489 4.490745 5.165770 10.032436 4.613743 19 C 6.359327 5.153739 4.510960 9.792074 4.617307 20 H 2.822910 2.531296 3.952407 4.353058 2.092509 21 H 3.890455 4.509717 2.722269 3.832511 2.741831 22 H 4.502295 3.521223 3.892998 4.492331 2.728242 23 H 5.121107 5.730000 5.114807 2.572523 4.640744 24 H 4.400378 4.642377 5.229767 2.883395 4.062154 25 H 2.434072 6.018703 4.364185 2.439124 4.426746 26 H 6.275206 3.003520 5.652702 9.520565 4.183386 27 H 5.478271 5.656083 3.035749 8.576723 4.199077 28 H 7.562462 5.250966 6.244457 11.080235 5.639521 29 H 7.251994 6.231833 5.275762 10.694903 5.644737 30 O 5.516196 3.088297 5.988786 5.717496 3.997272 31 H 5.257847 2.228163 5.505199 6.133236 3.399133 32 H 4.884918 3.067379 5.865078 5.212683 3.849355 33 O 4.005956 3.398511 5.824012 4.838033 3.906385 34 Na 4.081760 2.540731 5.895637 6.599358 3.780832 35 H 4.040728 4.270579 6.081450 4.190532 4.418344 36 O 2.793158 3.203137 4.735480 6.767494 3.273598 37 H 3.307974 3.271262 4.690302 7.482829 3.375336 38 H 1.842850 3.430164 3.990017 6.025671 2.826655 6 7 8 9 10 6 N 0.000000 7 C 2.446244 0.000000 8 C 2.783682 1.525406 0.000000 9 C 2.455481 2.477525 1.522872 0.000000 10 C 1.373092 1.512618 2.536918 2.906267 0.000000 11 C 4.830335 2.504381 3.483600 4.756672 3.582606 12 C 4.137898 2.509906 3.204849 4.574670 3.017773 13 C 5.877598 3.701328 4.568415 5.973499 4.583378 14 C 5.552732 3.705362 4.446166 5.889415 4.333639 15 C 1.396132 2.904409 2.520866 1.503685 2.489193 16 C 7.220105 5.013700 5.856547 7.254105 5.905238 17 C 6.673965 5.019868 5.660997 7.112340 5.506466 18 C 8.114957 6.045402 6.822851 8.279891 6.809700 19 C 7.881893 6.047699 6.741034 8.219022 6.643469 20 H 2.862251 1.113488 2.147193 2.678975 2.059370 21 H 3.043819 2.167472 1.092891 2.170572 2.870307 22 H 3.815454 2.132963 1.089673 2.143068 3.451521 23 H 3.311316 3.450351 2.185013 1.089118 3.908197 24 H 2.928853 2.721102 2.141384 1.096174 3.256266 25 H 1.012973 3.359772 3.784318 3.366224 2.031686 26 H 7.693507 5.412939 6.271764 7.586622 6.386647 27 H 6.769319 5.423730 5.947499 7.346908 5.725014 28 H 9.159507 7.056420 7.833264 9.284022 7.840960 29 H 8.793838 7.059974 7.707577 9.188359 7.585722 30 O 5.107452 3.421515 3.325533 3.565238 4.662172 31 H 5.203936 3.161266 3.290117 3.911446 4.521478 32 H 4.497514 3.072052 3.267423 3.311591 4.085686 33 O 3.835305 2.987729 3.695249 3.552478 3.435640 34 Na 5.008051 3.633515 4.841168 5.256215 4.074225 35 H 3.469584 3.276726 3.830220 3.323128 3.407669 36 O 4.667441 3.592566 5.110817 5.800670 3.460198 37 H 5.324194 4.041511 5.531100 6.404902 4.031858 38 H 3.849077 3.022883 4.540554 5.212186 2.629440 11 12 13 14 15 11 C 0.000000 12 C 2.311456 0.000000 13 C 1.485682 2.326916 0.000000 14 C 2.328675 1.486947 1.388520 0.000000 15 C 5.406046 4.864095 6.556418 6.298033 0.000000 16 C 2.598616 3.650008 1.380195 2.418460 7.897698 17 C 3.650305 2.602186 2.417237 1.379790 7.455681 18 C 3.807846 4.211759 2.368530 2.747604 8.851502 19 C 4.210067 3.810531 2.746279 2.368671 8.661023 20 H 2.609623 3.400921 4.027863 4.369748 3.202215 21 H 3.901331 2.960191 4.695586 4.264592 2.847978 22 H 3.351325 3.565327 4.441529 4.542552 3.445927 23 H 5.594746 5.297613 6.740671 6.596869 2.109523 24 H 4.787086 5.098030 6.148837 6.299044 2.101758 25 H 5.612588 4.790036 6.580379 6.178829 2.052171 26 H 2.908616 4.476131 2.152806 3.403783 8.313574 27 H 4.477751 2.913879 3.402831 2.152387 7.560648 28 H 4.724835 5.293590 3.355706 3.830677 9.892525 29 H 5.291975 4.727957 3.829392 3.355563 9.591067 30 O 3.824291 5.296112 5.184351 5.912727 4.776212 31 H 3.000290 4.680227 4.301042 5.124990 5.080697 32 H 3.800785 5.215720 5.258866 5.944572 4.282545 33 O 4.017725 5.252099 5.480086 6.076298 3.960606 34 Na 3.306756 5.033862 4.505849 5.381854 5.592634 35 H 4.758064 5.680531 6.209875 6.660766 3.479909 36 O 3.114580 3.989050 3.770541 4.236840 5.738235 37 H 3.019434 3.855825 3.293908 3.781972 6.414133 38 H 3.086797 3.419609 3.774562 3.943603 5.010658 16 17 18 19 20 16 C 0.000000 17 C 2.838714 0.000000 18 C 1.395828 2.430420 0.000000 19 C 2.429795 1.396031 1.393872 0.000000 20 H 5.199839 5.736659 6.387639 6.609247 0.000000 21 H 6.008356 5.310875 6.788580 6.496480 3.067908 22 H 5.598872 5.762187 6.623940 6.692031 2.439325 23 H 8.000551 7.751794 8.980044 8.871981 3.701653 24 H 7.347027 7.602924 8.493898 8.603524 2.450904 25 H 7.905852 7.213348 8.739788 8.440438 3.725306 26 H 1.082883 3.921584 2.167907 3.416743 5.383391 27 H 3.921623 1.082920 3.417149 2.167950 6.272121 28 H 2.147480 3.403305 1.083220 2.143730 7.324983 29 H 3.402766 2.147389 2.143656 1.083252 7.663530 30 O 5.989861 7.239052 7.299864 7.835702 2.693319 31 H 5.045996 6.429610 6.361143 6.946709 2.526324 32 H 6.146110 7.313148 7.476384 7.975305 2.133799 33 O 6.430517 7.445852 7.736598 8.171329 1.907832 34 Na 5.142570 6.644968 6.445104 7.087601 2.726483 35 H 7.241870 8.019544 8.509478 8.845132 2.351710 36 O 4.502416 5.282618 5.485017 5.816716 3.324411 37 H 3.848915 4.676982 4.712254 5.066794 3.922675 38 H 4.734436 5.008322 5.641318 5.756266 2.985899 21 22 23 24 25 21 H 0.000000 22 H 1.777307 0.000000 23 H 2.513485 2.544931 0.000000 24 H 3.059727 2.420817 1.768400 0.000000 25 H 3.943504 4.826188 4.124455 3.792548 0.000000 26 H 6.579712 5.900778 8.345888 7.528198 8.405865 27 H 5.420512 6.172336 7.921931 7.964262 7.225806 28 H 7.828784 7.570320 9.977905 9.448476 9.781236 29 H 7.379445 7.675154 9.806250 9.621682 9.306778 30 O 4.331209 2.665024 4.079181 2.858253 6.032010 31 H 4.212065 2.584396 4.514575 3.392753 6.140110 32 H 4.346765 2.924082 4.012157 2.474060 5.351298 33 O 4.736464 3.801726 4.476320 2.747833 4.488499 34 Na 5.729983 4.870007 6.258425 4.685389 5.554793 35 H 4.835439 4.108820 4.211089 2.484899 4.015513 36 O 5.644709 5.472326 6.871358 5.647381 4.979693 37 H 5.955451 5.826250 7.446651 6.330124 5.654755 38 H 4.974158 5.060592 6.276818 5.204041 4.125596 26 27 28 29 30 26 H 0.000000 27 H 5.004484 0.000000 28 H 2.495184 4.302543 0.000000 29 H 4.302331 2.494695 2.455047 0.000000 30 O 5.809375 7.930364 8.055304 8.897974 0.000000 31 H 4.857113 7.182633 7.100151 8.008656 0.960230 32 H 5.996141 7.978372 8.269070 9.053027 1.006056 33 O 6.336099 8.061946 8.559643 9.243905 2.591317 34 Na 4.887119 7.423799 7.131076 8.134348 3.674480 35 H 7.216378 8.544662 9.372427 9.904751 3.189284 36 O 4.644247 5.918986 6.255772 6.763023 5.384138 37 H 4.042577 5.365989 5.437118 5.972406 5.867818 38 H 5.059805 5.505714 6.517736 6.692498 5.387097 31 32 33 34 35 31 H 0.000000 32 H 1.522689 0.000000 33 O 2.840536 1.595829 0.000000 34 Na 3.353817 2.998108 2.189074 0.000000 35 H 3.600372 2.206011 0.956164 2.976629 0.000000 36 O 4.880075 4.769146 3.845669 2.396815 4.351974 37 H 5.239001 5.375995 4.640762 3.029401 5.218027 38 H 4.939232 4.759411 3.825551 2.910586 4.192771 36 37 38 36 O 0.000000 37 H 0.958202 0.000000 38 H 0.971018 1.538546 0.000000 Stoichiometry C13H15N2NaO7 Framework group C1[X(C13H15N2NaO7)] Deg. of freedom 108 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 8 0 0.970429 -0.883587 2.091826 2 8 0 -0.869711 1.910433 -0.634640 3 8 0 -0.680297 -2.601598 0.044244 4 8 0 4.809403 -1.849217 -0.039667 5 7 0 -0.425171 -0.324035 -0.243970 6 7 0 2.837799 -1.394219 0.949174 7 6 0 1.017664 -0.274326 -0.241228 8 6 0 1.641934 -0.855140 -1.506062 9 6 0 3.157090 -0.746860 -1.397817 10 6 0 1.564850 -0.885760 1.029500 11 6 0 -1.247072 0.775520 -0.443017 12 6 0 -1.163095 -1.508881 -0.100540 13 6 0 -2.641329 0.266204 -0.380603 14 6 0 -2.592535 -1.105972 -0.173865 15 6 0 3.699209 -1.386305 -0.149504 16 6 0 -3.839897 0.940983 -0.494820 17 6 0 -3.740730 -1.864381 -0.072449 18 6 0 -5.008429 0.184590 -0.391195 19 6 0 -4.959586 -1.192959 -0.184190 20 1 0 1.346392 0.785887 -0.153242 21 1 0 1.330975 -1.893200 -1.648004 22 1 0 1.301819 -0.262888 -2.355148 23 1 0 3.668564 -1.192463 -2.249879 24 1 0 3.429603 0.314041 -1.355126 25 1 0 3.221892 -1.764667 1.810194 26 1 0 -3.871458 2.011234 -0.656692 27 1 0 -3.697423 -2.934510 0.087748 28 1 0 -5.970739 0.675022 -0.473667 29 1 0 -5.884826 -1.751282 -0.109083 30 8 0 1.688299 2.373426 -2.301913 31 1 0 0.752709 2.251828 -2.123234 32 1 0 2.070439 2.381258 -1.371292 33 8 0 2.399265 2.339479 0.189733 34 11 0 0.556410 3.060517 1.125701 35 1 0 3.259556 2.013265 0.449990 36 8 0 -0.527712 1.435589 2.514590 37 1 0 -1.476353 1.300744 2.521532 38 1 0 -0.135906 0.551346 2.428110 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3837007 0.1841797 0.1566756 Standard basis: 6-311G(d,p) (5D, 7F) There are 512 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. 512 basis functions, 870 primitive gaussians, 535 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 2152.4970756385 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2152.4587329406 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 512 RedAO= T NBF= 512 NBsUse= 512 1.00D-06 NBFU= 512 Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.63D-02 ExpMax= 3.62D+04 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01245 SCF Done: E(RwB97XD) = -1302.92687964 A.U. after 14 cycles Convg = 0.9889D-08 -V/T = 2.0032 Range of M.O.s used for correlation: 1 512 NBasis= 512 NAE= 87 NBE= 87 NFC= 0 NFV= 0 NROrb= 512 NOA= 87 NOB= 87 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.19336582D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 39 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. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=5. 114 vectors produced by pass 0 Test12= 3.70D-14 1.00D-09 XBig12= 1.07D+02 4.53D+00. AX will form 114 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 1 Test12= 3.70D-14 1.00D-09 XBig12= 1.30D+01 4.23D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 2 Test12= 3.70D-14 1.00D-09 XBig12= 3.38D-01 8.81D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 3 Test12= 3.70D-14 1.00D-09 XBig12= 4.31D-03 8.39D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 4 Test12= 3.70D-14 1.00D-09 XBig12= 3.49D-05 6.22D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 114 vectors produced by pass 5 Test12= 3.70D-14 1.00D-09 XBig12= 2.34D-07 4.07D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 113 vectors produced by pass 6 Test12= 3.70D-14 1.00D-09 XBig12= 1.50D-09 3.39D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 51 vectors produced by pass 7 Test12= 3.70D-14 1.00D-09 XBig12= 9.29D-12 2.56D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 3.70D-14 1.00D-09 XBig12= 5.62D-14 2.05D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 3.70D-14 1.00D-09 XBig12= 3.19D-16 1.90D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 854 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 240.67 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -38.51544 -19.26392 -19.26020 -19.25217 -19.24426 Alpha occ. eigenvalues -- -19.24121 -19.18702 -19.13589 -14.50056 -14.49095 Alpha occ. eigenvalues -- -10.43372 -10.42846 -10.42762 -10.41875 -10.34323 Alpha occ. eigenvalues -- -10.32434 -10.32371 -10.32007 -10.31959 -10.31523 Alpha occ. eigenvalues -- -10.31461 -10.30166 -10.29860 -2.24882 -1.20517 Alpha occ. eigenvalues -- -1.19065 -1.18368 -1.17280 -1.17210 -1.17188 Alpha occ. eigenvalues -- -1.17087 -1.11446 -1.08896 -1.05806 -1.05409 Alpha occ. eigenvalues -- -0.99960 -0.96952 -0.93832 -0.89752 -0.88470 Alpha occ. eigenvalues -- -0.84665 -0.78492 -0.77244 -0.75982 -0.73597 Alpha occ. eigenvalues -- -0.72586 -0.69030 -0.66248 -0.63375 -0.62771 Alpha occ. eigenvalues -- -0.61938 -0.60385 -0.59874 -0.58282 -0.57366 Alpha occ. eigenvalues -- -0.56892 -0.56616 -0.55754 -0.55440 -0.54699 Alpha occ. eigenvalues -- -0.54289 -0.53973 -0.53851 -0.53055 -0.51314 Alpha occ. eigenvalues -- -0.49197 -0.49029 -0.48676 -0.47774 -0.47407 Alpha occ. eigenvalues -- -0.46690 -0.46296 -0.45653 -0.44367 -0.42663 Alpha occ. eigenvalues -- -0.41027 -0.39673 -0.39145 -0.38547 -0.38071 Alpha occ. eigenvalues -- -0.37528 -0.36458 -0.36188 -0.35788 -0.35392 Alpha occ. eigenvalues -- -0.31399 -0.30594 Alpha virt. eigenvalues -- -0.03142 0.01685 0.03222 0.04146 0.04855 Alpha virt. eigenvalues -- 0.05018 0.06502 0.09243 0.10304 0.13162 Alpha virt. eigenvalues -- 0.13414 0.14337 0.15514 0.16040 0.16439 Alpha virt. eigenvalues -- 0.17008 0.17289 0.17456 0.18303 0.18963 Alpha virt. eigenvalues -- 0.19913 0.20487 0.21298 0.21791 0.23192 Alpha virt. eigenvalues -- 0.23769 0.24157 0.24992 0.25492 0.26704 Alpha virt. eigenvalues -- 0.27797 0.28166 0.29015 0.29849 0.30338 Alpha virt. eigenvalues -- 0.31113 0.31724 0.32795 0.33869 0.34144 Alpha virt. eigenvalues -- 0.34635 0.34985 0.36518 0.37940 0.38492 Alpha virt. eigenvalues -- 0.38747 0.40794 0.41746 0.43724 0.44045 Alpha virt. eigenvalues -- 0.44519 0.44986 0.45472 0.45953 0.46793 Alpha virt. eigenvalues -- 0.47045 0.47909 0.48014 0.48347 0.48622 Alpha virt. eigenvalues -- 0.48990 0.49939 0.50136 0.50521 0.51698 Alpha virt. eigenvalues -- 0.52572 0.52693 0.53975 0.54338 0.55828 Alpha virt. eigenvalues -- 0.56075 0.56802 0.57333 0.58277 0.58895 Alpha virt. eigenvalues -- 0.59619 0.60023 0.60238 0.61489 0.61935 Alpha virt. eigenvalues -- 0.62442 0.62927 0.64288 0.64334 0.64719 Alpha virt. eigenvalues -- 0.65384 0.66202 0.66969 0.67221 0.67469 Alpha virt. eigenvalues -- 0.67767 0.68933 0.69121 0.69832 0.70549 Alpha virt. eigenvalues -- 0.70932 0.71107 0.71993 0.72151 0.72468 Alpha virt. eigenvalues -- 0.73301 0.73957 0.74496 0.75533 0.76062 Alpha virt. eigenvalues -- 0.77395 0.78393 0.79325 0.80399 0.80973 Alpha virt. eigenvalues -- 0.82256 0.83254 0.84548 0.86632 0.87145 Alpha virt. eigenvalues -- 0.88454 0.90026 0.91054 0.91238 0.92270 Alpha virt. eigenvalues -- 0.93467 0.93928 0.94850 0.96084 0.98197 Alpha virt. eigenvalues -- 0.98396 0.99191 1.00466 1.01688 1.03480 Alpha virt. eigenvalues -- 1.03724 1.04240 1.04779 1.04839 1.06500 Alpha virt. eigenvalues -- 1.07322 1.08454 1.08611 1.09114 1.09621 Alpha virt. eigenvalues -- 1.10706 1.11358 1.12612 1.13487 1.14778 Alpha virt. eigenvalues -- 1.14923 1.15601 1.16300 1.17141 1.18278 Alpha virt. eigenvalues -- 1.18656 1.19806 1.21354 1.22201 1.23058 Alpha virt. eigenvalues -- 1.25448 1.26578 1.27264 1.29888 1.31025 Alpha virt. eigenvalues -- 1.32026 1.32733 1.33133 1.34957 1.35675 Alpha virt. eigenvalues -- 1.37412 1.38602 1.39810 1.43388 1.44000 Alpha virt. eigenvalues -- 1.45685 1.47072 1.47953 1.48358 1.50747 Alpha virt. eigenvalues -- 1.51178 1.52009 1.52593 1.54281 1.55257 Alpha virt. eigenvalues -- 1.55835 1.56211 1.58171 1.58570 1.59387 Alpha virt. eigenvalues -- 1.60070 1.60312 1.61992 1.62159 1.63344 Alpha virt. eigenvalues -- 1.65230 1.65515 1.66279 1.67115 1.69182 Alpha virt. eigenvalues -- 1.69493 1.70363 1.70819 1.72070 1.73033 Alpha virt. eigenvalues -- 1.74159 1.74516 1.74617 1.76096 1.77826 Alpha virt. eigenvalues -- 1.78382 1.78994 1.80344 1.81448 1.81964 Alpha virt. eigenvalues -- 1.82442 1.82645 1.83451 1.84441 1.85080 Alpha virt. eigenvalues -- 1.85559 1.86632 1.88139 1.88659 1.89546 Alpha virt. eigenvalues -- 1.91285 1.92701 1.93854 1.95875 1.97461 Alpha virt. eigenvalues -- 1.97976 1.98212 1.98741 1.98971 1.99397 Alpha virt. eigenvalues -- 2.01841 2.03563 2.07320 2.08454 2.10321 Alpha virt. eigenvalues -- 2.11005 2.12170 2.13604 2.14339 2.14976 Alpha virt. eigenvalues -- 2.15813 2.17347 2.18423 2.19171 2.21727 Alpha virt. eigenvalues -- 2.23725 2.25293 2.28126 2.30740 2.31416 Alpha virt. eigenvalues -- 2.33233 2.33824 2.35093 2.36280 2.37313 Alpha virt. eigenvalues -- 2.39156 2.40788 2.41534 2.43434 2.43901 Alpha virt. eigenvalues -- 2.44477 2.45649 2.46589 2.48756 2.49244 Alpha virt. eigenvalues -- 2.52692 2.54884 2.56809 2.57951 2.59246 Alpha virt. eigenvalues -- 2.60613 2.62802 2.63758 2.65651 2.67345 Alpha virt. eigenvalues -- 2.67723 2.68470 2.69256 2.69866 2.71205 Alpha virt. eigenvalues -- 2.72988 2.73741 2.74843 2.75096 2.76208 Alpha virt. eigenvalues -- 2.76486 2.78778 2.79097 2.81685 2.84789 Alpha virt. eigenvalues -- 2.85334 2.86794 2.87755 2.88051 2.89244 Alpha virt. eigenvalues -- 2.90579 2.91805 2.92525 2.92837 2.94306 Alpha virt. eigenvalues -- 2.94530 2.94809 2.97729 2.98722 2.99223 Alpha virt. eigenvalues -- 2.99624 3.00791 3.02780 3.04183 3.04432 Alpha virt. eigenvalues -- 3.06146 3.06453 3.06840 3.08924 3.11754 Alpha virt. eigenvalues -- 3.15970 3.20004 3.21490 3.23106 3.25455 Alpha virt. eigenvalues -- 3.26316 3.27620 3.27828 3.28352 3.30228 Alpha virt. eigenvalues -- 3.31061 3.31567 3.34178 3.35828 3.37856 Alpha virt. eigenvalues -- 3.39630 3.41652 3.42003 3.42518 3.43945 Alpha virt. eigenvalues -- 3.44371 3.44864 3.46659 3.49210 3.51250 Alpha virt. eigenvalues -- 3.52970 3.54368 3.57987 3.58940 3.60356 Alpha virt. eigenvalues -- 3.65669 3.66518 3.69444 3.73046 3.74076 Alpha virt. eigenvalues -- 3.76225 3.78258 3.82288 3.83574 3.85402 Alpha virt. eigenvalues -- 3.89952 3.91155 3.92583 3.94548 3.96146 Alpha virt. eigenvalues -- 3.96829 3.99244 4.01887 4.02890 4.09334 Alpha virt. eigenvalues -- 4.09759 4.11522 4.12458 4.26671 4.31350 Alpha virt. eigenvalues -- 4.33461 4.34633 4.42788 4.71075 4.80037 Alpha virt. eigenvalues -- 4.85859 4.88037 4.91813 5.00077 5.01712 Alpha virt. eigenvalues -- 5.02417 5.03014 5.05709 5.07290 5.11791 Alpha virt. eigenvalues -- 5.12705 5.13159 5.14321 5.15644 5.20863 Alpha virt. eigenvalues -- 5.22146 5.26738 5.30177 5.44069 5.45918 Alpha virt. eigenvalues -- 5.73899 5.74716 5.75337 5.80007 5.81430 Alpha virt. eigenvalues -- 5.83948 5.87388 23.60642 23.87451 23.92720 Alpha virt. eigenvalues -- 23.96054 23.98033 24.00838 24.01697 24.04049 Alpha virt. eigenvalues -- 24.04506 24.04645 24.20849 24.22088 24.31203 Alpha virt. eigenvalues -- 35.66535 35.71187 50.01533 50.04660 50.11108 Alpha virt. eigenvalues -- 50.12104 50.13412 50.15290 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0.000000 0.000379 -0.000089 0.000000 5 N -0.000897 -0.000917 0.001482 0.005889 -0.000170 -0.006084 6 N -0.000003 0.000125 -0.001113 -0.002741 0.001183 -0.000025 7 C -0.001015 0.015077 -0.070114 0.013141 0.005891 0.003587 8 C -0.001285 -0.001119 -0.002713 0.004367 -0.000138 0.000077 9 C 0.000256 0.001317 -0.003837 0.003423 -0.000547 -0.000002 10 C 0.000059 -0.000799 0.004262 0.001578 0.000727 -0.000400 11 C -0.000092 0.001984 -0.002506 -0.007592 0.000221 0.020433 12 C -0.000051 -0.000008 -0.000012 -0.002735 0.000011 0.001214 13 C 0.000199 0.000208 -0.000048 -0.011642 0.000008 -0.003139 14 C -0.000015 0.000004 0.000002 0.000972 0.000000 -0.000653 15 C -0.000023 -0.000506 0.000403 0.000146 -0.000031 0.000001 16 C -0.000052 -0.000010 0.000000 0.000804 0.000000 -0.000016 17 C 0.000002 0.000000 0.000000 0.000326 0.000000 -0.000004 18 C 0.000001 0.000000 0.000000 0.000625 0.000000 0.000002 19 C 0.000000 0.000000 0.000000 -0.000239 0.000000 0.000001 20 H 0.009098 -0.032128 0.131507 -0.034469 -0.012453 -0.000034 21 H -0.000042 -0.000054 -0.000116 -0.000323 0.000038 0.000002 22 H -0.000886 -0.001200 -0.000419 -0.002843 -0.000095 0.000007 23 H 0.000034 0.000034 0.000042 0.000281 0.000041 0.000000 24 H 0.000097 0.000976 0.017754 -0.007847 0.002792 0.000001 25 H -0.000001 -0.000001 0.000030 0.001069 -0.000075 0.000004 26 H -0.000031 -0.000001 0.000000 0.000410 0.000000 0.000005 27 H 0.000000 0.000000 0.000000 0.000065 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000111 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 30 O 0.327198 0.294641 -0.049350 0.016926 0.002405 0.000000 31 H 0.460384 -0.051911 0.003221 -0.000987 0.000085 -0.000024 32 H -0.051911 0.407047 0.102054 -0.001457 -0.007338 -0.000009 33 O 0.003221 0.102054 8.288433 0.092965 0.287771 -0.000314 34 Na -0.000987 -0.001457 0.092965 10.141317 -0.013353 0.071074 35 H 0.000085 -0.007338 0.287771 -0.013353 0.508545 -0.000028 36 O -0.000024 -0.000009 -0.000314 0.071074 -0.000028 7.853852 37 H -0.000006 0.000014 -0.000054 -0.012701 0.000013 0.318098 38 H 0.000018 0.000068 -0.000596 -0.016242 0.000025 0.301441 37 38 1 O 0.000225 0.044693 2 O -0.000333 0.000039 3 O -0.000014 -0.000339 4 O 0.000000 0.000001 5 N -0.000809 0.004093 6 N 0.000016 0.000960 7 C 0.000070 -0.002853 8 C 0.000009 0.000011 9 C 0.000000 0.000010 10 C 0.000281 -0.009872 11 C 0.001198 -0.002515 12 C 0.000826 0.000903 13 C 0.001711 0.001012 14 C -0.000739 -0.000359 15 C 0.000000 -0.000044 16 C 0.000355 0.000002 17 C -0.000080 -0.000006 18 C -0.000018 -0.000010 19 C 0.000008 0.000005 20 H -0.000420 0.001411 21 H 0.000002 0.000006 22 H 0.000003 -0.000001 23 H 0.000000 -0.000001 24 H -0.000002 0.000034 25 H -0.000005 -0.000066 26 H 0.000040 0.000001 27 H -0.000001 -0.000002 28 H -0.000002 0.000000 29 H 0.000000 0.000000 30 O 0.000000 -0.000003 31 H -0.000006 0.000018 32 H 0.000014 0.000068 33 O -0.000054 -0.000596 34 Na -0.012701 -0.016242 35 H 0.000013 0.000025 36 O 0.318098 0.301441 37 H 0.420255 -0.017715 38 H -0.017715 0.403185 Mulliken atomic charges: 1 1 O -0.415223 2 O -0.394562 3 O -0.344742 4 O -0.370197 5 N -0.466777 6 N -0.426831 7 C -0.190884 8 C -0.193984 9 C -0.320940 10 C 0.490838 11 C 0.516035 12 C 0.498694 13 C -0.151540 14 C -0.137487 15 C 0.400375 16 C -0.044482 17 C -0.040292 18 C -0.099808 19 C -0.101308 20 H 0.195322 21 H 0.153825 22 H 0.142619 23 H 0.169582 24 H 0.164221 25 H 0.278469 26 H 0.143644 27 H 0.137848 28 H 0.149062 29 H 0.149585 30 O -0.585559 31 H 0.242062 32 H 0.273463 33 O -0.798335 34 Na 0.710549 35 H 0.224789 36 O -0.540509 37 H 0.289772 38 H 0.292704 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.415223 2 O -0.394562 3 O -0.344742 4 O -0.370197 5 N -0.466777 6 N -0.148361 7 C 0.004438 8 C 0.102460 9 C 0.012863 10 C 0.490838 11 C 0.516035 12 C 0.498694 13 C -0.151540 14 C -0.137487 15 C 0.400375 16 C 0.099162 17 C 0.097557 18 C 0.049254 19 C 0.048278 30 O -0.070034 33 O -0.573546 34 Na 0.710549 36 O 0.041967 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 O -1.196534 2 O -1.219331 3 O -1.068943 4 O -1.074838 5 N -1.282346 6 N -1.209007 7 C 0.151678 8 C 0.056949 9 C -0.082778 10 C 1.583528 11 C 1.777599 12 C 1.657104 13 C -0.290655 14 C -0.268301 15 C 1.544176 16 C -0.012365 17 C -0.025258 18 C -0.030013 19 C -0.018062 20 H 0.285751 21 H -0.001770 22 H 0.034120 23 H 0.009627 24 H 0.073592 25 H 0.254043 26 H 0.086509 27 H 0.084577 28 H 0.061857 29 H 0.061596 30 O -0.979698 31 H 0.358697 32 H 0.649257 33 O -1.250111 34 Na 1.002516 35 H 0.215906 36 O -0.816581 37 H 0.340043 38 H 0.537468 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -1.196534 2 O -1.219331 3 O -1.068943 4 O -1.074838 5 N -1.282346 6 N -0.954964 7 C 0.437429 8 C 0.089299 9 C 0.000440 10 C 1.583528 11 C 1.777599 12 C 1.657104 13 C -0.290655 14 C -0.268301 15 C 1.544176 16 C 0.074145 17 C 0.059319 18 C 0.031844 19 C 0.043534 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 O 0.028256 31 H 0.000000 32 H 0.000000 33 O -1.034205 34 Na 1.002516 35 H 0.000000 36 O 0.060929 37 H 0.000000 38 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 7205.4841 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.7624 Y= 1.7090 Z= 4.1385 Tot= 13.5251 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.6442 YY= -133.5053 ZZ= -141.8724 XY= -5.9769 XZ= 7.7646 YZ= 19.3986 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.0298 YY= 0.1686 ZZ= -8.1984 XY= -5.9769 XZ= 7.7646 YZ= 19.3986 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -275.1341 YYY= 103.5641 ZZZ= 40.5002 XYY= -61.3518 XXY= 18.3909 XXZ= 31.6428 XZZ= 7.0336 YZZ= -10.1681 YYZ= 68.1628 XYZ= 22.0756 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5758.8346 YYYY= -1856.3472 ZZZZ= -1209.6891 XXXY= 316.0983 XXXZ= 101.2866 YYYX= -36.7822 YYYZ= 222.3812 ZZZX= 37.6856 ZZZY= 104.7223 XXYY= -1404.4933 XXZZ= -1190.7525 YYZZ= -549.6277 XXYZ= 19.5965 YYXZ= 79.4193 ZZXY= -94.8075 N-N= 2.152458732941D+03 E-N=-7.368373351983D+03 KE= 1.298813366008D+03 Exact polarizability: 308.303 -12.784 247.705 -8.859 -13.158 165.995 Approx polarizability: 238.824 -10.981 223.493 -7.178 -13.354 148.557 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -13.9396 -0.0007 0.0006 0.0010 2.2247 5.8697 Low frequencies --- 23.0175 34.6620 39.3658 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 -- 22.5237 34.5933 39.2523 Red. masses -- 6.9675 8.2206 6.7483 Frc consts -- 0.0021 0.0058 0.0061 IR Inten -- 3.7800 11.9285 1.9331 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.03 -0.06 -0.09 -0.05 -0.03 0.09 0.00 0.05 2 8 0.05 -0.03 -0.17 0.04 0.03 0.12 0.01 -0.03 0.04 3 8 -0.03 -0.01 0.03 -0.02 -0.02 -0.17 -0.09 -0.02 0.15 4 8 0.07 0.14 0.02 0.08 0.18 0.17 0.08 0.28 -0.10 5 7 0.01 -0.02 -0.08 0.01 -0.01 -0.06 -0.04 -0.03 0.10 6 7 0.03 0.07 -0.02 0.00 0.06 0.07 0.08 0.11 -0.03 7 6 0.01 -0.04 -0.08 0.01 -0.03 -0.02 -0.04 -0.05 0.03 8 6 0.02 -0.09 -0.05 0.06 -0.07 0.01 -0.11 -0.11 0.02 9 6 0.02 -0.03 -0.06 0.05 -0.02 0.05 -0.11 -0.03 -0.10 10 6 0.01 0.02 -0.05 -0.03 -0.01 0.00 0.04 0.01 0.02 11 6 0.03 -0.01 -0.10 0.03 0.02 0.04 -0.02 -0.02 0.05 12 6 -0.01 0.00 0.00 0.00 0.00 -0.11 -0.07 -0.02 0.10 13 6 0.02 0.02 -0.01 0.02 0.04 0.04 -0.03 0.00 -0.02 14 6 0.00 0.03 0.05 0.00 0.02 -0.06 -0.06 0.00 0.02 15 6 0.04 0.07 -0.02 0.05 0.08 0.10 0.02 0.14 -0.07 16 6 0.03 0.05 0.02 0.03 0.07 0.12 -0.01 0.01 -0.13 17 6 -0.02 0.07 0.15 -0.01 0.04 -0.08 -0.08 0.02 -0.05 18 6 0.02 0.09 0.12 0.02 0.08 0.10 -0.03 0.03 -0.21 19 6 -0.01 0.09 0.18 0.00 0.07 0.00 -0.06 0.03 -0.17 20 1 0.01 -0.03 -0.11 0.03 -0.02 -0.06 -0.03 -0.05 -0.03 21 1 0.05 -0.10 0.01 0.09 -0.08 0.05 -0.08 -0.13 0.12 22 1 0.00 -0.15 -0.08 0.06 -0.11 -0.02 -0.21 -0.19 0.00 23 1 0.03 -0.07 -0.03 0.09 -0.06 0.09 -0.15 -0.09 -0.09 24 1 -0.01 -0.02 -0.13 0.02 -0.01 -0.01 -0.16 -0.01 -0.24 25 1 0.05 0.13 0.00 -0.02 0.09 0.09 0.16 0.18 -0.03 26 1 0.05 0.04 -0.02 0.04 0.08 0.20 0.01 0.01 -0.17 27 1 -0.04 0.07 0.19 -0.02 0.02 -0.16 -0.10 0.02 -0.02 28 1 0.03 0.11 0.15 0.02 0.10 0.16 -0.02 0.03 -0.30 29 1 -0.02 0.12 0.26 -0.01 0.08 -0.01 -0.07 0.04 -0.23 30 8 0.24 -0.04 0.04 -0.17 -0.19 -0.24 0.06 -0.08 0.01 31 1 0.22 -0.07 -0.09 -0.17 -0.11 -0.18 0.05 -0.07 -0.01 32 1 0.12 -0.01 0.09 -0.14 -0.09 -0.26 0.04 -0.07 0.02 33 8 -0.06 -0.03 0.12 -0.05 0.04 -0.26 0.05 -0.09 0.01 34 11 -0.12 -0.10 0.05 0.08 -0.12 0.13 0.08 -0.07 0.06 35 1 -0.08 -0.05 0.17 0.01 0.17 -0.30 0.04 -0.12 -0.01 36 8 -0.26 -0.15 -0.10 -0.07 -0.08 0.09 0.09 -0.02 0.10 37 1 -0.25 -0.24 -0.15 -0.08 -0.03 -0.01 0.09 0.00 0.12 38 1 -0.16 -0.11 -0.09 -0.10 -0.08 0.04 0.07 -0.02 0.09 4 5 6 A A A Frequencies -- 43.0888 58.5411 75.1301 Red. masses -- 9.1912 6.7279 8.3517 Frc consts -- 0.0101 0.0136 0.0278 IR Inten -- 5.5997 6.4050 15.0610 Atom AN X Y Z X Y Z X Y Z 1 8 -0.14 -0.11 -0.06 0.02 0.28 -0.03 0.01 -0.12 0.01 2 8 -0.03 -0.04 0.02 -0.05 0.03 0.11 0.01 0.01 0.07 3 8 -0.06 -0.07 -0.18 0.05 0.00 -0.11 -0.01 -0.02 -0.09 4 8 0.07 0.27 0.14 -0.06 -0.10 -0.01 0.02 0.02 -0.05 5 7 -0.04 -0.06 -0.09 -0.01 0.01 -0.06 0.00 0.00 0.04 6 7 -0.05 0.03 0.03 0.00 0.14 0.00 0.01 -0.06 -0.02 7 6 -0.05 -0.06 -0.04 -0.01 0.02 -0.10 0.00 -0.01 0.04 8 6 0.02 -0.04 -0.02 -0.04 -0.12 -0.05 -0.01 0.02 0.02 9 6 0.01 0.04 0.03 -0.04 -0.16 -0.08 -0.01 0.03 0.00 10 6 -0.08 -0.06 -0.03 0.00 0.16 -0.04 0.01 -0.06 0.01 11 6 -0.04 -0.05 -0.01 -0.03 0.01 0.03 0.00 0.01 0.06 12 6 -0.05 -0.06 -0.11 0.02 0.00 -0.09 -0.01 -0.01 -0.03 13 6 -0.04 -0.03 0.02 -0.02 -0.02 0.03 0.00 0.01 0.05 14 6 -0.05 -0.04 -0.04 0.01 -0.03 -0.06 -0.01 0.00 -0.03 15 6 0.01 0.13 0.07 -0.04 -0.04 -0.03 0.01 0.00 -0.03 16 6 -0.04 -0.01 0.13 -0.04 -0.05 0.10 0.00 0.02 0.08 17 6 -0.05 -0.03 -0.01 0.03 -0.07 -0.10 -0.01 0.00 -0.08 18 6 -0.04 0.00 0.16 -0.02 -0.08 0.06 0.00 0.02 0.04 19 6 -0.05 -0.01 0.09 0.01 -0.10 -0.04 -0.01 0.01 -0.05 20 1 -0.05 -0.06 -0.01 -0.01 0.02 -0.19 -0.02 0.00 0.07 21 1 0.07 -0.05 -0.02 -0.07 -0.13 0.07 -0.01 0.02 0.01 22 1 0.02 -0.06 -0.04 -0.05 -0.21 -0.10 -0.02 0.03 0.03 23 1 0.06 0.03 0.07 -0.07 -0.26 -0.04 -0.02 0.06 -0.02 24 1 -0.04 0.06 0.00 0.00 -0.16 -0.20 -0.02 0.03 0.02 25 1 -0.05 0.06 0.04 0.00 0.22 0.04 0.02 -0.09 -0.04 26 1 -0.03 0.00 0.18 -0.08 -0.03 0.17 0.01 0.03 0.14 27 1 -0.06 -0.04 -0.06 0.06 -0.08 -0.17 -0.01 -0.01 -0.14 28 1 -0.04 0.02 0.25 -0.04 -0.10 0.11 0.00 0.03 0.07 29 1 -0.06 0.00 0.13 0.03 -0.13 -0.07 -0.01 0.01 -0.08 30 8 0.07 0.08 0.15 0.16 -0.08 0.05 0.30 -0.30 -0.10 31 1 0.08 0.04 0.17 0.15 -0.03 -0.02 0.25 -0.23 -0.31 32 1 0.12 -0.02 0.13 0.11 -0.04 0.07 0.07 -0.12 0.01 33 8 0.15 -0.18 0.12 0.05 -0.02 0.06 -0.21 0.14 0.04 34 11 0.10 0.07 -0.22 0.06 0.00 0.06 -0.23 0.18 -0.03 35 1 0.12 -0.25 0.13 0.01 -0.14 0.05 -0.22 0.19 0.14 36 8 0.19 0.14 -0.07 -0.11 0.17 0.17 0.21 0.02 0.08 37 1 0.17 0.26 -0.01 -0.10 0.14 0.01 0.21 0.03 0.23 38 1 0.07 0.08 -0.03 -0.06 0.20 0.09 0.17 0.01 0.04 7 8 9 A A A Frequencies -- 86.9101 94.9685 103.0948 Red. masses -- 7.1226 7.3618 8.6679 Frc consts -- 0.0317 0.0391 0.0543 IR Inten -- 9.2024 2.9486 11.6881 Atom AN X Y Z X Y Z X Y Z 1 8 0.11 0.08 0.03 0.05 -0.02 0.09 0.00 0.02 0.03 2 8 0.08 -0.02 0.09 -0.03 0.05 0.13 0.03 -0.03 0.06 3 8 -0.02 -0.04 -0.03 0.02 0.04 -0.02 -0.03 -0.04 0.02 4 8 0.07 -0.01 -0.01 -0.03 0.00 -0.07 -0.01 -0.03 0.03 5 7 0.04 -0.04 0.02 -0.01 0.06 0.13 -0.01 -0.04 0.03 6 7 0.09 0.03 0.01 0.02 0.02 0.02 0.00 0.00 0.03 7 6 0.05 -0.08 -0.01 -0.01 0.05 0.10 -0.01 -0.02 0.02 8 6 0.01 -0.16 0.01 -0.06 0.08 0.07 0.01 -0.01 0.02 9 6 0.01 -0.15 -0.05 -0.05 0.07 0.02 0.01 0.01 0.04 10 6 0.08 0.01 0.01 0.02 0.01 0.07 0.00 0.00 0.03 11 6 0.07 -0.02 0.07 -0.02 0.05 0.14 0.01 -0.03 0.04 12 6 0.01 -0.03 -0.02 0.01 0.03 0.03 -0.02 -0.03 0.01 13 6 0.06 0.02 0.06 -0.02 0.03 0.13 0.00 -0.01 0.02 14 6 0.02 0.01 -0.03 0.00 0.01 0.00 -0.02 -0.01 0.00 15 6 0.06 -0.04 -0.01 -0.02 0.03 -0.02 0.00 -0.01 0.03 16 6 0.10 0.09 0.09 -0.03 0.02 0.17 0.01 0.01 0.03 17 6 -0.02 0.05 -0.11 0.02 -0.03 -0.14 -0.03 0.00 -0.02 18 6 0.06 0.13 0.01 -0.02 -0.02 0.05 0.00 0.02 0.01 19 6 0.01 0.11 -0.10 0.01 -0.04 -0.12 -0.02 0.02 -0.02 20 1 0.06 -0.07 -0.06 0.00 0.05 0.11 -0.01 -0.02 -0.01 21 1 0.01 -0.16 0.08 -0.07 0.09 0.06 0.02 -0.01 0.00 22 1 -0.02 -0.21 -0.02 -0.08 0.10 0.10 0.00 -0.01 0.02 23 1 -0.02 -0.22 -0.03 -0.09 0.09 -0.01 0.02 0.02 0.03 24 1 0.02 -0.15 -0.15 -0.05 0.07 0.05 -0.01 0.01 0.06 25 1 0.12 0.10 0.03 0.05 -0.01 -0.01 0.00 0.00 0.03 26 1 0.15 0.10 0.16 -0.05 0.03 0.29 0.03 0.01 0.05 27 1 -0.07 0.04 -0.19 0.03 -0.05 -0.27 -0.05 0.00 -0.04 28 1 0.08 0.17 0.03 -0.02 -0.03 0.08 0.01 0.04 0.02 29 1 -0.01 0.14 -0.17 0.01 -0.08 -0.24 -0.03 0.03 -0.04 30 8 -0.28 0.06 0.12 0.12 -0.08 -0.03 0.23 0.45 -0.22 31 1 -0.26 0.01 0.21 0.11 -0.02 -0.03 0.23 0.22 -0.41 32 1 -0.20 0.02 0.09 0.13 -0.06 -0.03 0.09 0.24 -0.16 33 8 -0.11 -0.06 0.09 0.16 0.00 -0.05 -0.06 -0.05 -0.15 34 11 -0.20 0.04 -0.17 0.03 -0.10 -0.19 -0.11 -0.19 -0.14 35 1 -0.07 0.00 0.01 0.12 -0.06 0.00 -0.01 0.08 -0.16 36 8 -0.06 0.03 -0.01 -0.20 -0.12 -0.28 0.03 0.01 0.23 37 1 -0.04 -0.09 0.02 -0.19 -0.17 -0.26 0.03 0.00 0.26 38 1 0.04 0.07 0.01 -0.15 -0.12 -0.12 0.03 0.02 0.19 10 11 12 A A A Frequencies -- 116.5253 127.1600 137.5722 Red. masses -- 8.7130 5.0387 6.9684 Frc consts -- 0.0697 0.0480 0.0777 IR Inten -- 21.7345 13.6330 9.9984 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 0.01 -0.03 0.07 0.09 0.05 -0.02 -0.09 0.05 2 8 -0.03 0.08 0.04 0.05 -0.12 -0.05 -0.03 0.01 -0.12 3 8 0.05 0.08 -0.02 -0.10 -0.12 -0.02 0.00 0.01 -0.16 4 8 -0.02 -0.02 -0.01 -0.04 -0.13 -0.11 -0.07 -0.15 -0.01 5 7 0.01 0.07 -0.04 -0.02 -0.12 0.00 -0.02 0.03 0.05 6 7 -0.02 0.02 -0.02 0.07 0.12 0.02 0.13 0.37 0.14 7 6 0.01 0.07 -0.02 -0.02 -0.03 0.02 -0.01 0.03 0.06 8 6 0.04 0.11 -0.03 0.07 0.10 0.01 -0.05 -0.07 0.08 9 6 0.04 0.11 0.02 0.05 0.26 0.08 -0.05 -0.11 -0.01 10 6 -0.01 0.03 -0.02 0.05 0.06 0.03 0.03 0.10 0.08 11 6 -0.01 0.05 -0.03 0.01 -0.11 -0.03 -0.02 0.02 -0.05 12 6 0.03 0.06 -0.02 -0.05 -0.11 -0.03 -0.01 0.02 -0.05 13 6 0.00 0.03 -0.07 0.00 -0.05 -0.03 -0.02 0.00 -0.06 14 6 0.02 0.04 0.01 -0.05 -0.06 -0.05 -0.01 0.01 -0.05 15 6 0.00 0.03 -0.01 0.03 0.06 -0.01 0.00 0.03 0.03 16 6 -0.01 0.01 -0.12 0.04 0.02 0.02 -0.03 0.00 -0.03 17 6 0.03 0.04 0.10 -0.10 0.00 -0.05 -0.01 0.01 0.00 18 6 0.00 0.00 -0.05 0.00 0.08 0.05 -0.02 0.00 0.03 19 6 0.02 0.02 0.08 -0.06 0.08 0.01 -0.01 0.00 0.06 20 1 0.03 0.05 0.01 -0.12 -0.01 0.03 -0.02 0.04 -0.01 21 1 0.05 0.11 -0.07 0.19 0.07 -0.06 -0.09 -0.07 0.19 22 1 0.07 0.15 -0.01 0.04 0.11 0.04 -0.09 -0.14 0.05 23 1 0.06 0.17 0.01 0.14 0.49 0.02 -0.12 -0.24 0.01 24 1 0.03 0.11 0.10 -0.09 0.29 0.32 0.00 -0.11 -0.16 25 1 -0.04 -0.02 -0.02 0.07 0.08 0.01 0.14 0.39 0.14 26 1 -0.02 0.00 -0.19 0.10 0.02 0.05 -0.04 0.00 -0.05 27 1 0.05 0.05 0.19 -0.16 0.00 -0.07 0.00 0.01 0.02 28 1 0.00 -0.02 -0.08 0.02 0.14 0.10 -0.03 0.00 0.07 29 1 0.03 0.02 0.15 -0.09 0.12 0.02 -0.01 0.00 0.12 30 8 -0.09 -0.27 0.11 -0.01 -0.07 0.00 -0.02 0.05 0.03 31 1 -0.09 -0.05 0.23 -0.01 -0.06 0.03 -0.01 0.01 0.04 32 1 0.02 -0.16 0.06 0.01 -0.05 -0.02 -0.01 0.06 0.02 33 8 0.13 0.00 0.06 0.01 -0.02 -0.01 0.01 0.09 0.01 34 11 -0.14 -0.31 -0.22 0.04 0.01 0.03 -0.03 -0.07 0.03 35 1 0.07 -0.10 0.13 -0.01 0.00 0.09 -0.03 -0.03 -0.02 36 8 0.05 0.01 0.26 -0.05 0.07 0.03 0.24 -0.16 -0.11 37 1 0.05 0.02 0.38 -0.04 0.03 -0.06 0.22 -0.05 0.16 38 1 0.02 0.00 0.21 0.00 0.09 0.07 0.12 -0.22 -0.06 13 14 15 A A A Frequencies -- 146.3534 154.1767 157.2783 Red. masses -- 6.2302 8.5431 10.4004 Frc consts -- 0.0786 0.1196 0.1516 IR Inten -- 10.5831 27.8219 87.9947 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 -0.08 -0.01 -0.18 -0.08 -0.20 -0.08 -0.07 -0.10 2 8 0.02 0.02 0.29 -0.02 0.04 0.19 0.03 -0.08 0.10 3 8 -0.01 -0.06 -0.24 -0.02 0.03 0.29 -0.08 -0.09 0.13 4 8 -0.01 -0.04 -0.05 -0.05 -0.15 0.04 0.01 -0.01 0.03 5 7 0.01 -0.03 0.03 0.01 -0.02 -0.18 -0.01 -0.10 -0.08 6 7 0.05 0.07 0.02 0.05 0.26 0.02 -0.01 -0.01 -0.02 7 6 0.00 -0.02 0.02 0.01 0.00 -0.16 0.00 -0.03 -0.08 8 6 -0.01 -0.02 0.01 0.12 0.02 -0.12 0.02 -0.09 -0.05 9 6 -0.01 0.00 -0.01 0.12 0.07 0.00 0.02 -0.07 -0.03 10 6 0.01 -0.01 0.01 -0.04 0.05 -0.12 -0.01 -0.03 -0.05 11 6 0.01 -0.01 0.10 0.00 0.01 0.07 0.00 -0.08 0.03 12 6 0.00 -0.03 -0.03 0.00 0.01 0.10 -0.04 -0.09 0.04 13 6 0.01 -0.02 -0.03 0.00 0.02 0.15 0.00 -0.05 0.04 14 6 0.00 0.00 0.11 0.00 0.02 0.12 -0.04 -0.05 0.04 15 6 0.01 0.01 -0.01 0.04 0.05 0.02 0.01 -0.02 -0.01 16 6 0.03 -0.03 -0.22 0.00 0.01 0.08 0.03 0.00 0.02 17 6 -0.01 0.03 0.24 0.00 0.00 0.00 -0.07 -0.01 0.00 18 6 0.02 -0.01 -0.17 0.00 -0.01 -0.08 0.00 0.04 -0.03 19 6 0.00 0.03 0.12 0.00 -0.02 -0.13 -0.05 0.04 -0.04 20 1 0.00 -0.02 0.01 -0.01 0.00 -0.13 -0.10 -0.02 -0.16 21 1 0.00 -0.02 0.01 0.17 0.00 -0.15 0.03 -0.10 0.02 22 1 -0.02 -0.02 0.01 0.17 0.01 -0.14 0.01 -0.15 -0.09 23 1 -0.01 0.00 -0.01 0.19 0.11 0.02 0.03 -0.09 -0.01 24 1 -0.02 0.01 -0.01 0.07 0.08 0.05 0.01 -0.06 -0.08 25 1 0.06 0.07 0.01 -0.02 0.25 0.05 -0.03 -0.03 -0.01 26 1 0.04 -0.06 -0.39 0.00 0.01 0.10 0.07 0.00 0.03 27 1 -0.03 0.06 0.41 0.01 0.00 -0.04 -0.12 -0.01 -0.01 28 1 0.02 -0.02 -0.33 0.00 -0.03 -0.18 0.02 0.07 -0.06 29 1 -0.01 0.06 0.22 0.00 -0.04 -0.27 -0.07 0.06 -0.09 30 8 0.04 0.02 -0.02 0.02 -0.02 -0.03 0.03 0.05 0.14 31 1 0.03 0.03 -0.07 0.00 0.02 -0.06 0.05 -0.03 0.19 32 1 0.01 0.00 0.00 -0.01 -0.06 -0.02 0.07 0.24 0.14 33 8 -0.01 -0.02 -0.02 -0.07 -0.16 0.01 0.23 0.64 -0.03 34 11 0.02 0.11 -0.05 -0.02 0.04 0.00 0.02 -0.03 -0.05 35 1 0.01 0.02 -0.04 -0.06 -0.09 0.05 0.09 0.23 -0.11 36 8 -0.14 0.01 -0.01 0.08 -0.09 -0.07 -0.02 0.02 0.00 37 1 -0.14 0.00 -0.23 0.07 0.00 -0.04 -0.03 0.08 -0.02 38 1 -0.12 0.02 -0.03 -0.01 -0.12 -0.16 -0.08 -0.01 0.02 16 17 18 A A A Frequencies -- 172.2097 185.0731 203.8135 Red. masses -- 9.2556 7.0282 7.1232 Frc consts -- 0.1617 0.1418 0.1743 IR Inten -- 10.9579 18.9616 26.8124 Atom AN X Y Z X Y Z X Y Z 1 8 0.17 0.36 0.05 0.00 0.09 -0.03 0.11 0.11 0.02 2 8 -0.06 0.03 0.26 0.01 -0.06 -0.22 -0.07 0.01 -0.10 3 8 -0.05 -0.02 -0.01 0.00 -0.05 -0.26 -0.06 0.01 -0.05 4 8 0.04 0.04 0.11 0.00 0.00 0.03 0.05 -0.02 0.08 5 7 -0.03 -0.03 -0.09 0.00 -0.01 0.04 -0.03 0.01 -0.03 6 7 -0.08 -0.16 -0.05 -0.03 -0.04 -0.01 0.01 -0.03 -0.01 7 6 -0.02 0.00 -0.06 0.00 -0.01 -0.04 0.00 0.01 -0.03 8 6 0.06 0.00 -0.02 0.02 0.00 -0.03 0.06 0.00 0.00 9 6 0.06 0.02 0.05 0.02 0.03 0.02 0.07 -0.01 0.03 10 6 0.03 0.09 -0.03 0.00 0.02 -0.03 0.04 0.04 -0.02 11 6 -0.05 -0.01 0.03 0.00 0.00 0.08 -0.05 0.01 -0.02 12 6 -0.05 -0.02 -0.06 0.00 0.00 0.06 -0.05 0.02 -0.01 13 6 -0.04 -0.02 -0.07 0.00 0.04 0.33 -0.06 0.02 0.06 14 6 -0.05 -0.02 -0.05 -0.01 0.04 0.33 -0.05 0.02 0.06 15 6 0.02 -0.04 0.03 0.00 0.00 0.01 0.05 -0.03 0.03 16 6 -0.04 -0.01 -0.08 0.00 0.01 0.11 -0.08 0.00 0.02 17 6 -0.07 0.01 0.05 -0.01 0.02 0.13 -0.05 0.01 0.02 18 6 -0.05 0.02 -0.02 0.00 -0.02 -0.18 -0.07 -0.02 -0.03 19 6 -0.06 0.03 0.07 -0.01 -0.02 -0.16 -0.06 -0.02 -0.03 20 1 -0.07 0.02 -0.07 -0.01 0.00 -0.05 -0.02 0.02 -0.05 21 1 0.08 0.00 -0.04 0.05 -0.01 -0.04 0.07 0.00 -0.01 22 1 0.10 0.00 -0.04 0.04 -0.01 -0.04 0.10 -0.01 -0.03 23 1 0.10 0.08 0.04 0.06 0.08 0.02 0.07 0.01 0.03 24 1 0.05 0.02 0.12 -0.01 0.04 0.07 0.07 -0.01 0.06 25 1 -0.10 -0.10 -0.01 -0.04 -0.04 0.00 -0.02 0.00 0.01 26 1 -0.02 -0.01 -0.12 0.01 0.01 0.04 -0.10 0.00 0.01 27 1 -0.09 0.02 0.11 -0.02 0.01 0.08 -0.04 0.01 0.01 28 1 -0.04 0.03 -0.02 0.01 -0.05 -0.45 -0.08 -0.03 -0.08 29 1 -0.07 0.05 0.15 -0.01 -0.05 -0.42 -0.05 -0.04 -0.08 30 8 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 31 1 0.02 0.06 -0.06 0.00 -0.07 0.03 0.01 0.01 0.07 32 1 -0.02 0.02 0.03 0.00 0.01 -0.01 0.06 -0.01 -0.03 33 8 -0.05 0.02 0.01 -0.01 0.02 0.01 0.10 0.00 -0.03 34 11 -0.06 -0.13 0.07 -0.02 -0.09 0.05 0.07 0.21 -0.12 35 1 -0.01 0.09 -0.03 -0.03 0.01 0.05 0.03 -0.11 0.06 36 8 0.26 -0.11 -0.29 0.06 0.08 -0.07 -0.02 -0.37 0.25 37 1 0.27 -0.17 -0.07 0.06 0.12 0.26 0.01 -0.59 -0.23 38 1 0.32 -0.09 -0.22 0.02 0.06 -0.02 0.19 -0.26 0.02 19 20 21 A A A Frequencies -- 228.2925 230.4944 264.6217 Red. masses -- 5.4981 2.4021 1.5528 Frc consts -- 0.1688 0.0752 0.0641 IR Inten -- 14.3712 0.6208 181.6656 Atom AN X Y Z X Y Z X Y Z 1 8 -0.12 0.13 -0.01 0.05 -0.04 0.00 0.00 0.03 0.00 2 8 0.09 -0.09 0.01 -0.05 -0.01 0.00 0.10 -0.01 0.02 3 8 0.14 -0.07 0.00 -0.04 -0.02 0.00 -0.08 -0.02 0.00 4 8 -0.14 0.08 0.03 0.07 0.00 0.05 -0.01 0.01 0.00 5 7 0.02 -0.06 0.04 -0.01 -0.01 0.01 0.00 -0.02 0.00 6 7 -0.13 0.03 0.02 0.06 0.03 0.00 -0.01 0.00 0.00 7 6 -0.03 0.06 0.01 0.01 0.04 0.03 0.00 0.00 0.00 8 6 -0.11 0.17 -0.06 0.03 0.21 -0.05 -0.01 0.01 -0.01 9 6 -0.11 -0.04 -0.06 0.07 -0.13 -0.05 -0.01 0.00 -0.01 10 6 -0.08 0.07 0.01 0.03 -0.01 -0.01 -0.01 0.01 0.00 11 6 0.06 -0.08 0.02 -0.03 -0.02 0.00 0.03 0.01 0.01 12 6 0.07 -0.09 0.02 -0.02 -0.02 0.01 -0.02 0.01 -0.01 13 6 0.09 -0.08 0.02 -0.03 -0.02 0.00 0.01 0.03 -0.01 14 6 0.06 -0.09 0.02 -0.03 -0.02 0.00 0.01 0.03 -0.02 15 6 -0.16 0.03 0.00 0.05 -0.05 0.00 -0.01 0.00 0.00 16 6 0.16 0.01 0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.01 17 6 0.01 -0.01 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 18 6 0.12 0.08 -0.01 -0.03 0.02 0.00 0.00 -0.04 0.01 19 6 0.05 0.08 -0.01 -0.04 0.01 0.00 0.02 -0.04 0.02 20 1 -0.08 0.07 0.06 -0.03 0.05 0.12 -0.02 0.00 0.00 21 1 -0.25 0.23 -0.20 -0.16 0.30 -0.28 -0.01 0.02 -0.03 22 1 -0.05 0.34 0.04 0.18 0.46 0.07 0.00 0.04 0.00 23 1 -0.17 -0.19 -0.01 -0.08 -0.35 -0.02 -0.01 -0.01 0.00 24 1 0.04 -0.07 -0.17 0.33 -0.19 -0.21 0.00 0.00 -0.01 25 1 -0.09 0.06 0.01 0.06 0.08 0.02 -0.01 0.01 0.00 26 1 0.25 0.01 0.00 0.00 0.00 0.00 -0.07 -0.01 -0.01 27 1 -0.08 -0.01 0.00 -0.07 0.00 0.00 0.09 0.00 0.00 28 1 0.14 0.13 -0.02 -0.03 0.03 0.00 -0.01 -0.06 0.01 29 1 0.02 0.13 -0.02 -0.05 0.02 -0.01 0.04 -0.06 0.03 30 8 -0.01 -0.02 -0.01 0.01 -0.01 -0.02 -0.01 0.00 -0.02 31 1 -0.01 0.01 0.02 0.00 0.05 -0.01 0.00 0.01 0.04 32 1 0.01 -0.03 -0.01 0.01 -0.04 -0.02 0.04 -0.03 -0.05 33 8 0.02 -0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 34 11 0.00 0.04 -0.02 -0.01 -0.02 0.01 -0.02 0.04 0.01 35 1 -0.04 -0.15 0.03 -0.10 -0.23 0.04 -0.09 -0.25 0.15 36 8 0.06 -0.14 0.03 -0.03 0.06 -0.01 -0.03 -0.03 -0.03 37 1 0.06 -0.13 -0.20 -0.03 0.05 0.02 -0.02 -0.02 0.91 38 1 0.06 -0.13 -0.10 -0.02 0.06 0.05 -0.08 -0.05 0.00 22 23 24 A A A Frequencies -- 266.1173 274.9786 317.9484 Red. masses -- 2.8552 1.2844 4.7811 Frc consts -- 0.1191 0.0572 0.2848 IR Inten -- 101.3529 108.5869 85.6090 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 8 0.19 -0.02 0.00 -0.03 0.00 -0.01 -0.01 0.00 -0.01 3 8 -0.18 -0.04 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 4 8 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 7 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 7 -0.01 0.02 0.01 0.00 0.01 0.00 0.01 0.01 0.01 7 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 8 6 -0.01 0.06 -0.02 0.00 0.02 -0.01 -0.01 0.01 -0.02 9 6 -0.01 -0.02 -0.02 0.00 -0.01 -0.01 -0.01 -0.01 0.00 10 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 11 6 0.06 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 12 6 -0.05 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.08 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 14 6 0.01 0.08 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 15 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.06 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 17 6 0.08 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 -0.09 0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 6 0.04 -0.09 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.04 0.02 -0.01 0.01 0.06 -0.03 0.00 21 1 -0.06 0.09 -0.11 -0.02 0.03 -0.05 -0.03 0.03 -0.07 22 1 0.02 0.15 0.02 0.02 0.06 0.00 0.02 0.07 0.01 23 1 -0.03 -0.06 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 24 1 0.04 -0.03 -0.04 0.02 -0.02 -0.01 -0.02 -0.01 0.03 25 1 0.01 0.04 0.01 0.00 0.02 0.00 0.02 0.03 0.01 26 1 -0.16 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 27 1 0.19 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 28 1 -0.04 -0.14 0.01 0.00 0.02 0.00 0.00 0.00 0.00 29 1 0.07 -0.14 0.00 -0.02 0.02 0.01 0.00 0.00 -0.01 30 8 -0.01 -0.01 0.03 0.02 -0.01 0.05 0.05 -0.01 0.17 31 1 -0.02 -0.03 -0.04 0.01 -0.06 -0.07 0.08 0.05 0.35 32 1 -0.08 0.03 0.06 -0.08 0.05 0.10 0.22 -0.04 0.15 33 8 -0.06 0.01 0.04 -0.07 -0.01 0.02 0.19 -0.12 -0.30 34 11 0.02 -0.03 -0.03 0.06 0.00 -0.03 -0.19 0.06 0.10 35 1 0.17 0.39 -0.25 0.31 0.63 -0.43 0.42 0.51 -0.28 36 8 0.03 0.00 0.02 -0.02 -0.02 -0.01 0.01 0.03 -0.01 37 1 0.02 -0.02 -0.66 -0.02 0.00 0.50 0.02 -0.04 -0.17 38 1 0.08 0.03 -0.01 -0.07 -0.04 -0.01 0.07 0.05 0.01 25 26 27 A A A Frequencies -- 330.5698 334.4495 367.1859 Red. masses -- 4.1806 1.9227 9.0994 Frc consts -- 0.2692 0.1267 0.7228 IR Inten -- 100.3972 29.9779 44.1918 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.00 0.04 0.05 -0.05 0.10 0.03 -0.01 -0.02 2 8 0.00 0.01 0.00 0.01 0.01 0.01 0.42 -0.12 0.03 3 8 0.01 0.01 0.00 0.03 0.01 0.01 0.39 0.17 -0.01 4 8 -0.01 0.00 0.00 -0.04 0.01 0.00 0.03 -0.02 0.04 5 7 0.00 0.00 -0.04 -0.01 -0.02 -0.17 -0.06 0.00 0.04 6 7 0.00 0.00 0.00 -0.02 0.03 -0.01 0.02 0.02 -0.01 7 6 -0.01 -0.03 0.01 -0.02 -0.02 0.02 -0.04 -0.04 -0.02 8 6 0.00 0.01 0.00 0.00 0.01 0.02 0.00 0.00 -0.03 9 6 0.00 0.01 0.00 -0.01 0.00 -0.03 0.01 0.00 0.02 10 6 -0.01 -0.02 0.02 -0.04 -0.02 0.05 0.00 -0.02 -0.04 11 6 0.01 0.01 -0.01 0.00 0.00 -0.04 0.03 0.01 0.02 12 6 0.00 0.01 -0.01 0.01 0.00 -0.05 0.02 0.02 0.01 13 6 0.01 0.01 0.00 0.00 0.01 0.02 -0.10 0.04 -0.01 14 6 0.01 0.01 0.00 0.00 0.00 0.02 -0.09 -0.01 -0.01 15 6 -0.01 0.01 0.00 -0.03 0.02 -0.01 0.03 -0.02 0.01 16 6 0.01 0.01 0.01 0.00 0.01 0.03 -0.20 -0.05 0.00 17 6 0.02 0.00 0.01 0.01 0.01 0.04 -0.18 0.05 -0.02 18 6 0.01 -0.01 -0.01 0.00 0.00 -0.03 -0.24 -0.02 0.00 19 6 0.02 0.00 0.00 0.00 0.00 -0.02 -0.23 -0.01 0.01 20 1 -0.05 -0.02 -0.01 -0.02 -0.02 0.04 -0.05 -0.04 -0.01 21 1 0.01 0.01 -0.04 0.00 0.01 0.01 0.00 0.01 -0.09 22 1 0.00 0.04 0.02 -0.03 0.02 0.04 0.05 0.04 -0.03 23 1 0.00 0.01 0.00 -0.03 -0.04 -0.01 0.02 0.05 0.00 24 1 0.00 0.01 -0.01 0.01 -0.01 -0.06 0.00 0.00 0.05 25 1 0.01 0.02 0.00 0.01 0.04 -0.01 0.01 0.06 0.01 26 1 0.00 0.01 0.01 0.00 0.01 0.05 -0.26 -0.05 -0.01 27 1 0.03 0.01 0.01 0.01 0.01 0.05 -0.20 0.05 -0.02 28 1 0.01 -0.01 -0.02 0.00 -0.01 -0.07 -0.22 0.02 0.01 29 1 0.02 -0.01 -0.01 0.01 -0.01 -0.06 -0.20 -0.06 0.03 30 8 0.06 0.00 0.24 0.00 0.00 -0.02 -0.02 0.01 0.02 31 1 0.07 -0.03 0.28 -0.01 0.00 -0.05 0.03 -0.38 0.00 32 1 0.10 -0.04 0.26 -0.03 0.00 -0.01 -0.02 0.02 0.03 33 8 -0.25 0.04 -0.24 0.02 0.01 0.02 0.00 0.01 -0.01 34 11 0.11 -0.04 -0.05 0.00 0.00 0.01 -0.01 0.00 0.00 35 1 -0.58 -0.41 0.32 0.06 0.00 -0.11 -0.02 -0.08 -0.05 36 8 -0.01 -0.01 0.00 -0.02 0.04 -0.02 0.00 0.01 0.00 37 1 0.00 -0.04 0.09 0.07 -0.61 0.07 -0.01 0.05 -0.03 38 1 0.01 0.00 0.06 0.51 0.23 0.44 -0.03 0.00 -0.05 28 29 30 A A A Frequencies -- 371.7608 386.0481 402.2532 Red. masses -- 1.8626 1.4666 1.9815 Frc consts -- 0.1517 0.1288 0.1889 IR Inten -- 120.9644 93.7129 89.4387 Atom AN X Y Z X Y Z X Y Z 1 8 0.05 0.00 0.10 -0.01 0.03 0.00 0.06 -0.06 0.03 2 8 0.00 0.01 0.01 -0.01 0.01 0.00 0.03 -0.02 0.01 3 8 0.02 0.01 0.02 0.02 0.02 0.00 -0.01 -0.02 0.00 4 8 -0.01 0.01 -0.04 0.02 0.03 -0.05 -0.04 -0.03 0.13 5 7 0.00 -0.02 -0.15 0.00 0.00 -0.02 0.00 0.00 0.01 6 7 0.00 0.00 0.01 0.04 0.00 0.07 -0.05 0.02 -0.12 7 6 0.00 -0.02 0.03 0.00 -0.07 -0.02 0.00 0.08 0.01 8 6 0.01 0.01 0.02 -0.03 0.00 -0.06 0.01 -0.01 0.05 9 6 0.00 -0.01 -0.01 -0.05 -0.04 0.05 0.04 0.01 -0.09 10 6 -0.02 -0.02 0.06 0.01 -0.05 0.01 -0.01 0.06 -0.02 11 6 0.00 0.00 -0.06 0.01 0.01 -0.01 0.00 -0.01 0.00 12 6 0.00 -0.01 -0.06 0.00 0.00 -0.01 0.00 -0.01 0.01 13 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 14 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 15 6 -0.02 0.01 -0.01 -0.02 -0.04 0.03 0.00 0.04 -0.06 16 6 0.00 0.01 0.06 -0.01 0.00 0.01 0.00 -0.01 -0.01 17 6 0.00 0.01 0.06 -0.01 0.00 0.01 -0.01 0.00 -0.01 18 6 0.00 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 19 6 0.00 -0.01 -0.03 -0.01 0.00 -0.01 -0.01 0.00 0.00 20 1 -0.01 -0.02 0.05 0.04 -0.09 0.00 0.00 0.08 -0.01 21 1 0.00 0.02 0.00 -0.09 0.04 -0.21 0.05 -0.05 0.20 22 1 -0.01 0.04 0.05 0.04 0.15 0.01 -0.08 -0.14 0.00 23 1 -0.02 -0.05 0.00 0.03 0.07 0.04 -0.04 -0.05 -0.10 24 1 0.03 -0.02 -0.05 -0.08 -0.03 0.18 0.05 0.01 -0.13 25 1 0.04 0.02 0.00 0.07 0.10 0.11 -0.06 -0.05 -0.15 26 1 -0.01 0.02 0.12 -0.01 0.00 0.02 0.01 -0.01 -0.01 27 1 0.00 0.02 0.12 0.00 0.00 0.02 -0.02 -0.01 -0.02 28 1 0.00 -0.02 -0.09 -0.01 0.00 -0.01 0.00 0.01 0.01 29 1 0.00 -0.02 -0.09 -0.01 -0.01 -0.02 -0.01 0.01 0.00 30 8 0.00 0.00 -0.01 0.00 -0.01 -0.03 -0.01 -0.01 -0.02 31 1 -0.01 0.03 -0.03 -0.04 0.52 0.18 0.00 0.29 0.23 32 1 -0.02 -0.01 0.01 0.14 -0.06 -0.11 0.18 -0.04 -0.11 33 8 0.01 0.00 0.01 0.00 0.01 0.01 -0.01 -0.02 -0.01 34 11 -0.02 0.01 0.00 0.02 0.00 -0.01 0.01 -0.01 -0.01 35 1 0.04 -0.02 -0.09 -0.01 0.41 0.53 0.00 0.49 0.58 36 8 0.02 -0.04 0.02 0.00 0.00 0.00 0.00 0.01 0.00 37 1 -0.08 0.67 -0.05 0.01 -0.06 0.02 -0.02 0.12 -0.01 38 1 -0.55 -0.27 -0.14 0.05 0.02 -0.03 -0.10 -0.04 0.03 31 32 33 A A A Frequencies -- 417.1927 420.9717 429.4554 Red. masses -- 2.9693 1.1977 3.2094 Frc consts -- 0.3045 0.1251 0.3487 IR Inten -- 48.1590 104.3100 20.4766 Atom AN X Y Z X Y Z X Y Z 1 8 -0.08 0.02 -0.07 0.02 -0.01 -0.01 0.12 -0.03 0.03 2 8 0.02 -0.02 0.01 0.02 0.00 0.00 -0.04 0.02 0.00 3 8 -0.02 -0.02 0.01 0.01 0.00 -0.01 0.00 0.02 0.00 4 8 0.05 0.00 -0.07 -0.01 -0.01 0.04 -0.06 -0.02 0.17 5 7 0.01 0.01 0.04 -0.01 0.00 0.05 -0.02 0.02 0.12 6 7 0.01 -0.03 0.01 0.00 0.00 -0.02 0.01 0.06 -0.03 7 6 0.02 0.11 0.03 -0.01 -0.01 -0.01 -0.04 -0.13 -0.06 8 6 0.00 0.02 0.09 -0.01 -0.02 -0.01 -0.05 -0.02 -0.16 9 6 0.00 -0.03 0.03 0.00 0.02 0.00 -0.03 0.04 -0.03 10 6 0.02 0.06 -0.01 0.00 0.01 -0.02 0.00 -0.08 -0.04 11 6 0.00 -0.02 -0.04 0.01 0.00 -0.01 -0.01 0.02 0.01 12 6 0.01 -0.01 -0.04 0.00 0.00 0.01 -0.02 0.01 0.00 13 6 -0.01 -0.03 -0.12 0.00 -0.01 -0.04 0.01 0.00 -0.08 14 6 0.00 -0.03 -0.12 0.00 0.00 -0.02 0.01 0.00 -0.09 15 6 0.04 -0.01 0.01 0.01 0.01 0.00 -0.04 0.00 -0.01 16 6 -0.01 0.02 0.18 0.00 0.00 0.04 0.02 0.03 0.09 17 6 -0.02 0.03 0.18 0.00 0.01 0.04 0.03 0.00 0.09 18 6 -0.02 -0.01 -0.08 0.00 0.00 -0.01 0.04 -0.01 -0.05 19 6 -0.02 -0.01 -0.08 0.00 -0.01 -0.03 0.04 -0.01 -0.03 20 1 0.00 0.11 0.02 -0.03 0.00 -0.05 0.02 -0.15 -0.03 21 1 -0.02 0.00 0.22 0.02 -0.03 0.00 -0.04 0.01 -0.35 22 1 -0.01 -0.10 0.02 -0.02 -0.01 0.00 0.01 0.13 -0.08 23 1 -0.06 -0.09 0.02 0.01 0.05 -0.01 0.08 0.22 -0.05 24 1 0.06 -0.04 -0.03 -0.02 0.03 0.00 -0.15 0.07 0.14 25 1 -0.06 -0.11 0.00 -0.01 -0.01 -0.02 0.08 0.18 -0.01 26 1 -0.01 0.07 0.48 0.00 0.01 0.11 0.02 0.06 0.27 27 1 -0.03 0.07 0.48 -0.01 0.02 0.11 0.05 0.03 0.27 28 1 -0.01 -0.01 -0.15 0.00 0.00 -0.01 0.03 -0.03 -0.06 29 1 -0.02 -0.02 -0.15 0.00 -0.01 -0.05 0.04 0.00 -0.04 30 8 -0.01 0.01 0.00 0.02 -0.03 0.02 -0.01 0.02 -0.01 31 1 0.04 -0.25 0.07 -0.11 0.82 -0.08 0.06 -0.57 -0.07 32 1 0.06 0.01 -0.03 -0.09 -0.05 0.07 -0.02 0.05 0.00 33 8 -0.01 -0.02 -0.01 -0.01 0.01 0.00 0.02 0.02 0.01 34 11 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 35 1 -0.02 0.15 0.22 0.01 -0.27 -0.41 -0.01 -0.01 0.07 36 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 37 1 0.03 -0.19 0.05 0.00 -0.02 0.01 -0.01 0.05 -0.02 38 1 0.14 0.07 -0.04 0.01 0.01 -0.02 -0.03 0.00 -0.03 34 35 36 A A A Frequencies -- 468.8287 482.2146 543.1415 Red. masses -- 4.6072 4.1926 6.9334 Frc consts -- 0.5966 0.5744 1.2051 IR Inten -- 1.6280 77.8419 19.5208 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.00 -0.13 0.08 0.09 0.09 -0.07 -0.02 2 8 0.00 0.02 0.07 -0.04 0.03 -0.01 0.09 0.17 -0.02 3 8 0.00 0.00 -0.07 -0.01 0.01 -0.01 -0.13 0.08 -0.01 4 8 0.00 0.00 0.00 -0.10 0.00 -0.07 -0.09 0.03 0.00 5 7 0.00 0.00 -0.01 0.07 0.02 0.11 0.09 0.13 -0.04 6 7 0.00 0.00 0.00 -0.04 -0.02 0.03 0.02 -0.03 0.07 7 6 0.00 0.00 0.00 0.11 -0.15 0.03 0.11 0.09 -0.06 8 6 0.00 0.00 0.00 0.18 -0.04 -0.07 -0.02 -0.01 -0.07 9 6 0.00 0.00 0.00 0.18 0.04 -0.17 -0.06 0.00 0.04 10 6 0.00 0.00 0.00 -0.05 -0.09 0.11 0.09 0.06 -0.01 11 6 0.00 -0.02 -0.15 0.04 0.01 0.03 0.16 0.11 -0.02 12 6 -0.01 0.02 0.15 0.01 0.02 0.03 -0.07 0.07 -0.02 13 6 0.01 -0.04 -0.26 0.01 -0.01 -0.04 0.15 -0.13 0.04 14 6 -0.01 0.03 0.27 -0.01 0.00 -0.03 -0.10 -0.13 0.01 15 6 0.00 0.00 0.00 -0.03 0.13 -0.04 -0.09 0.04 0.07 16 6 0.01 -0.01 -0.06 -0.03 -0.03 0.02 0.17 -0.20 0.04 17 6 0.00 0.00 0.05 -0.05 0.02 0.01 -0.23 -0.11 0.01 18 6 0.00 0.03 0.24 -0.05 -0.01 0.00 0.08 -0.07 0.00 19 6 0.00 -0.04 -0.24 -0.07 -0.01 -0.01 -0.23 -0.07 0.02 20 1 0.00 0.00 0.01 0.18 -0.17 0.08 0.15 0.09 -0.11 21 1 -0.01 0.01 -0.01 0.31 -0.07 -0.13 -0.06 0.00 0.00 22 1 0.01 0.01 0.00 0.04 -0.02 0.00 -0.01 -0.03 -0.10 23 1 0.00 0.01 0.00 0.14 -0.32 -0.01 0.05 -0.03 0.12 24 1 -0.01 0.00 0.02 0.29 0.01 -0.48 -0.09 0.01 0.00 25 1 0.00 0.01 0.01 0.10 -0.08 -0.05 -0.05 -0.19 0.04 26 1 0.01 -0.02 -0.08 -0.05 -0.02 0.07 0.20 -0.20 0.03 27 1 -0.01 0.00 0.06 -0.05 0.03 0.07 -0.28 -0.11 0.00 28 1 0.00 0.09 0.55 -0.04 0.02 0.01 0.20 0.16 -0.05 29 1 0.00 -0.08 -0.55 -0.06 -0.03 0.01 -0.31 0.06 0.01 30 8 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 31 1 0.02 -0.17 -0.02 0.00 0.06 0.04 0.02 -0.10 0.04 32 1 0.00 0.01 0.00 0.03 -0.02 -0.02 0.02 0.05 -0.01 33 8 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 34 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.01 0.02 0.06 -0.01 0.05 0.09 -0.03 -0.09 -0.05 36 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 37 1 0.00 -0.01 0.06 0.02 -0.12 0.02 -0.01 0.03 -0.01 38 1 0.00 0.00 -0.02 0.09 0.04 -0.15 -0.02 -0.01 0.05 37 38 39 A A A Frequencies -- 543.8892 571.5555 583.0991 Red. masses -- 6.4204 1.8499 1.9146 Frc consts -- 1.1190 0.3560 0.3835 IR Inten -- 13.3130 201.4826 74.6378 Atom AN X Y Z X Y Z X Y Z 1 8 0.14 -0.11 -0.02 0.03 -0.02 0.02 -0.07 0.03 0.01 2 8 -0.07 -0.05 0.01 0.01 -0.04 0.00 -0.02 0.05 -0.01 3 8 0.02 -0.15 0.02 0.00 0.05 -0.02 -0.01 -0.07 0.00 4 8 -0.17 0.05 -0.02 0.00 0.01 -0.08 0.04 0.02 0.03 5 7 0.12 -0.04 0.00 -0.05 0.01 0.05 0.05 0.01 0.02 6 7 0.02 -0.07 0.14 -0.04 0.00 0.01 -0.01 0.02 -0.04 7 6 0.15 0.11 -0.11 -0.05 0.01 -0.06 0.04 0.00 0.02 8 6 0.00 -0.02 -0.14 0.05 -0.02 -0.05 0.00 -0.01 -0.01 9 6 -0.06 0.00 0.04 0.05 -0.03 0.05 0.00 -0.01 -0.04 10 6 0.16 0.10 0.00 -0.04 0.06 -0.02 -0.02 0.02 0.03 11 6 -0.01 -0.05 0.00 -0.03 -0.02 0.04 0.04 0.03 0.01 12 6 0.16 -0.07 0.01 -0.04 0.03 0.03 0.06 -0.03 0.02 13 6 -0.05 0.05 -0.02 -0.02 -0.01 -0.02 0.03 0.00 -0.01 14 6 0.10 0.07 -0.01 -0.03 -0.01 -0.02 0.04 0.01 -0.01 15 6 -0.15 0.09 0.13 -0.01 0.03 0.06 0.00 -0.11 -0.08 16 6 -0.16 0.00 -0.01 0.02 0.04 -0.01 -0.02 -0.06 0.01 17 6 0.06 0.16 -0.02 0.01 -0.05 0.01 -0.01 0.07 -0.01 18 6 -0.20 0.04 0.00 0.05 0.00 0.00 -0.07 0.00 0.00 19 6 -0.01 0.05 -0.01 0.04 0.00 0.00 -0.06 0.01 0.00 20 1 0.10 0.13 -0.23 -0.08 0.01 -0.11 0.06 0.00 0.03 21 1 -0.03 -0.03 -0.03 0.08 -0.02 -0.08 -0.04 0.00 -0.03 22 1 0.01 -0.07 -0.18 0.13 -0.03 -0.09 -0.02 0.03 0.03 23 1 0.11 -0.18 0.24 0.08 -0.17 0.14 0.06 0.29 -0.16 24 1 -0.06 0.00 -0.12 0.11 -0.04 -0.07 -0.11 0.01 0.28 25 1 -0.10 -0.39 0.06 -0.16 -0.09 0.03 0.10 0.18 -0.02 26 1 -0.18 0.00 -0.01 0.03 0.05 0.03 -0.03 -0.06 0.03 27 1 0.05 0.16 -0.02 0.02 -0.04 0.05 -0.02 0.07 0.01 28 1 -0.22 0.00 0.01 0.04 -0.02 0.03 -0.04 0.05 0.01 29 1 0.08 -0.11 0.00 0.02 0.04 0.01 -0.02 -0.05 0.01 30 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 31 1 0.01 -0.02 0.04 0.01 0.03 0.10 -0.01 -0.02 -0.07 32 1 0.02 0.04 -0.01 0.06 0.00 -0.03 -0.05 0.00 0.03 33 8 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 11 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 35 1 -0.02 -0.06 0.00 0.01 0.04 0.00 -0.01 -0.04 -0.01 36 8 -0.01 0.01 0.00 0.01 -0.02 -0.03 0.01 -0.02 -0.03 37 1 -0.01 0.05 0.00 -0.02 0.18 -0.06 -0.02 0.16 -0.05 38 1 -0.04 -0.01 0.08 -0.11 -0.14 0.81 -0.10 -0.14 0.77 40 41 42 A A A Frequencies -- 610.4676 617.4959 627.6785 Red. masses -- 1.1023 2.6040 6.9690 Frc consts -- 0.2420 0.5850 1.6177 IR Inten -- 53.3980 50.9614 50.5681 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.01 -0.01 -0.02 0.08 -0.10 0.09 0.00 0.01 2 8 -0.01 0.00 0.00 -0.02 0.02 0.00 0.03 0.27 -0.05 3 8 0.00 0.00 0.00 0.01 0.01 0.00 0.08 -0.25 0.03 4 8 0.00 -0.01 0.02 0.00 -0.09 0.07 0.04 -0.03 -0.10 5 7 0.00 0.00 -0.01 0.00 -0.02 -0.03 -0.12 0.00 0.05 6 7 0.01 0.00 0.00 0.09 -0.06 0.03 -0.09 0.05 -0.06 7 6 0.01 -0.01 0.01 -0.01 -0.07 0.04 -0.20 -0.06 -0.03 8 6 -0.02 0.00 0.00 -0.11 0.03 0.04 0.02 0.01 0.06 9 6 -0.01 0.01 -0.01 -0.08 0.08 -0.03 0.04 -0.03 0.13 10 6 0.01 -0.02 0.00 0.06 -0.09 -0.04 -0.14 -0.04 -0.12 11 6 0.00 -0.01 0.00 0.02 0.00 -0.01 0.02 0.23 -0.01 12 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 -0.23 0.06 13 6 0.00 0.00 0.00 0.01 0.01 0.00 0.09 0.04 -0.01 14 6 0.00 0.00 0.00 0.00 0.01 0.01 0.08 -0.01 0.00 15 6 0.01 0.00 -0.01 0.09 0.16 0.05 0.05 0.09 0.10 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.10 0.01 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.11 -0.02 18 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.04 -0.03 0.00 19 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.05 0.01 0.00 20 1 0.01 -0.01 0.02 0.00 -0.08 0.11 -0.16 -0.08 0.02 21 1 -0.01 0.00 0.00 -0.09 0.03 0.02 0.09 0.00 -0.03 22 1 -0.03 0.01 0.01 -0.17 0.05 0.08 0.15 0.00 0.00 23 1 -0.02 0.03 -0.02 -0.22 -0.22 0.03 -0.08 -0.35 0.22 24 1 -0.02 0.02 -0.02 -0.05 0.08 -0.42 0.20 -0.06 -0.21 25 1 0.03 0.01 0.00 0.04 -0.27 -0.04 -0.27 0.09 0.04 26 1 -0.01 0.00 0.00 -0.02 -0.01 -0.02 0.00 -0.10 0.03 27 1 0.00 0.00 0.00 0.02 0.01 -0.01 0.03 0.11 -0.01 28 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 29 1 0.00 -0.01 -0.01 -0.01 -0.01 -0.02 0.00 -0.07 0.02 30 8 0.00 0.00 -0.05 0.00 0.00 0.00 -0.01 0.00 -0.01 31 1 0.15 -0.04 0.75 -0.03 0.02 -0.15 0.03 -0.06 0.13 32 1 0.44 0.15 -0.23 -0.08 -0.05 0.04 0.08 0.00 -0.04 33 8 -0.04 0.00 0.03 0.01 0.00 -0.01 0.01 0.01 0.00 34 11 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 35 1 0.03 -0.12 -0.34 0.00 0.06 0.12 0.03 0.07 0.00 36 8 0.00 0.00 0.00 0.01 -0.02 -0.02 0.00 0.01 0.01 37 1 0.00 0.01 -0.01 -0.01 0.12 -0.03 0.00 -0.03 -0.01 38 1 0.00 -0.01 0.03 -0.07 -0.10 0.60 0.02 0.03 -0.20 43 44 45 A A A Frequencies -- 667.2040 690.4811 713.5848 Red. masses -- 2.3642 4.7478 6.9997 Frc consts -- 0.6201 1.3337 2.1000 IR Inten -- 43.3248 0.5651 13.1478 Atom AN X Y Z X Y Z X Y Z 1 8 0.08 0.03 -0.10 0.00 0.00 0.00 -0.02 -0.03 -0.08 2 8 -0.01 -0.03 0.00 0.00 -0.01 -0.07 -0.08 0.10 -0.01 3 8 -0.02 0.03 -0.01 0.00 0.01 0.07 0.17 -0.08 0.01 4 8 -0.09 0.05 -0.02 0.00 0.00 0.00 -0.09 0.08 0.03 5 7 0.03 0.00 0.00 0.00 0.00 0.01 -0.04 -0.14 0.02 6 7 -0.01 0.00 -0.01 0.00 0.00 0.00 0.07 -0.03 0.04 7 6 0.03 0.00 0.03 0.00 0.00 0.00 0.01 -0.03 0.04 8 6 0.07 0.04 0.12 0.00 0.00 0.00 0.07 0.03 0.04 9 6 0.02 0.00 0.06 0.00 0.00 0.00 0.03 0.00 -0.04 10 6 -0.02 -0.14 -0.13 0.00 0.00 0.00 0.16 0.11 0.04 11 6 0.01 -0.03 0.01 0.00 0.04 0.23 0.10 0.01 -0.02 12 6 0.01 0.03 0.00 0.00 -0.03 -0.23 -0.14 -0.18 0.02 13 6 0.00 -0.01 0.00 0.00 0.03 0.15 0.03 0.23 -0.04 14 6 0.01 0.01 0.00 0.00 -0.02 -0.16 -0.19 0.14 -0.01 15 6 -0.11 -0.03 0.01 0.00 -0.01 0.00 -0.13 -0.11 -0.06 16 6 0.00 -0.01 0.00 0.01 -0.03 -0.20 0.01 0.24 -0.03 17 6 0.00 0.01 0.00 -0.01 0.03 0.20 -0.09 -0.07 0.01 18 6 -0.01 0.00 0.00 0.00 0.03 0.21 0.20 -0.12 0.02 19 6 -0.01 0.00 0.00 0.00 -0.03 -0.20 -0.09 -0.15 0.03 20 1 0.08 -0.02 0.22 -0.01 0.00 -0.02 -0.18 0.02 -0.06 21 1 0.15 -0.02 0.29 0.02 0.00 0.00 0.17 -0.01 0.13 22 1 -0.01 -0.15 0.02 0.00 -0.01 -0.01 -0.05 -0.08 0.02 23 1 -0.06 -0.13 0.08 0.00 0.00 0.00 0.01 0.03 -0.07 24 1 0.19 -0.05 0.04 0.01 0.00 0.01 0.17 -0.04 0.13 25 1 0.22 0.72 0.19 0.00 0.00 0.00 0.16 -0.12 -0.04 26 1 0.00 -0.01 0.01 0.00 -0.06 -0.38 -0.32 0.23 -0.05 27 1 0.00 0.01 0.01 -0.01 0.05 0.36 0.18 -0.06 -0.02 28 1 -0.01 0.01 0.01 0.00 0.06 0.42 0.17 -0.17 0.00 29 1 0.00 -0.01 0.01 0.00 -0.06 -0.44 -0.20 0.03 -0.02 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.04 0.00 -0.01 0.03 -0.02 0.00 -0.02 -0.01 32 1 0.00 -0.03 0.00 -0.02 -0.01 0.01 0.00 -0.02 0.00 33 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.01 0.03 0.00 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.01 0.05 -0.01 0.00 0.00 -0.03 0.00 0.02 0.01 38 1 -0.03 -0.03 0.16 0.01 0.01 -0.04 -0.01 -0.01 0.10 46 47 48 A A A Frequencies -- 716.2617 743.8422 745.9689 Red. masses -- 5.0398 1.8847 1.9546 Frc consts -- 1.5234 0.6144 0.6409 IR Inten -- 8.4916 110.4923 112.2251 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 -0.01 0.00 -0.02 -0.04 0.04 0.01 0.01 0.00 2 8 -0.13 -0.13 0.02 -0.02 -0.02 -0.01 0.00 0.00 -0.04 3 8 0.01 0.12 -0.02 0.01 0.01 -0.01 0.00 -0.01 -0.04 4 8 0.02 0.00 -0.03 0.04 -0.05 0.00 -0.01 0.01 0.01 5 7 0.05 -0.08 0.01 -0.01 -0.02 -0.03 0.01 -0.02 -0.11 6 7 -0.06 0.09 -0.09 -0.04 -0.12 0.02 0.02 0.03 0.01 7 6 -0.03 -0.07 0.02 -0.02 0.06 -0.04 0.01 -0.01 0.00 8 6 0.00 -0.01 0.06 -0.04 0.00 -0.06 0.00 0.01 0.03 9 6 -0.02 -0.05 0.09 -0.01 0.04 -0.04 -0.01 -0.01 0.00 10 6 -0.05 0.04 -0.04 0.01 0.07 0.04 0.00 -0.03 -0.01 11 6 0.10 -0.16 0.02 0.01 -0.02 0.04 0.00 0.03 0.16 12 6 -0.05 0.07 -0.01 -0.02 0.00 0.04 0.00 0.02 0.15 13 6 0.16 0.06 -0.01 0.03 0.02 -0.01 -0.01 0.00 -0.03 14 6 0.02 0.17 -0.03 0.00 0.04 -0.01 0.00 -0.01 -0.02 15 6 0.02 0.02 0.01 0.07 0.05 0.04 -0.01 -0.01 -0.01 16 6 0.08 -0.15 0.02 0.03 -0.02 -0.01 -0.01 0.00 -0.05 17 6 0.01 0.25 -0.04 0.00 0.05 -0.02 0.00 -0.02 -0.04 18 6 0.03 -0.09 0.02 0.03 -0.03 -0.01 0.00 0.00 -0.05 19 6 -0.14 -0.07 0.01 -0.04 -0.02 -0.01 0.01 -0.01 -0.05 20 1 -0.07 -0.05 -0.02 -0.07 0.07 -0.10 0.01 -0.01 0.03 21 1 -0.09 0.04 -0.13 -0.03 -0.01 0.01 -0.01 0.01 0.03 22 1 0.13 0.17 0.14 -0.06 -0.05 -0.10 -0.01 0.01 0.03 23 1 -0.04 -0.04 0.07 -0.02 -0.03 -0.01 -0.03 0.01 -0.01 24 1 -0.04 -0.04 0.06 -0.05 0.05 -0.15 0.00 -0.01 0.03 25 1 -0.33 -0.39 -0.18 0.28 0.80 0.28 -0.06 -0.24 -0.07 26 1 -0.05 -0.15 0.02 -0.02 -0.01 0.10 -0.01 0.07 0.41 27 1 0.23 0.27 -0.04 0.06 0.07 0.09 -0.02 0.05 0.41 28 1 0.13 0.11 -0.01 0.05 0.04 0.12 -0.01 0.07 0.50 29 1 -0.07 -0.19 0.03 -0.03 -0.02 0.12 0.00 0.08 0.49 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 32 1 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 33 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.01 0.01 0.00 0.00 0.02 0.02 0.00 0.00 0.00 36 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 38 1 0.01 0.02 -0.14 0.01 0.01 -0.07 0.00 0.01 -0.07 49 50 51 A A A Frequencies -- 780.0904 793.9016 810.0227 Red. masses -- 2.8029 4.5687 6.0323 Frc consts -- 1.0050 1.6966 2.3320 IR Inten -- 49.9740 7.9171 0.5878 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 0.01 -0.04 -0.05 -0.10 0.00 0.00 0.00 2 8 0.01 -0.01 0.00 0.03 0.05 -0.01 0.00 -0.02 -0.09 3 8 0.00 0.03 0.00 -0.02 0.08 -0.01 0.00 0.01 0.08 4 8 0.02 0.03 0.03 -0.09 0.04 0.02 0.00 0.00 0.00 5 7 -0.10 -0.01 0.01 -0.08 -0.05 -0.02 0.01 0.00 0.00 6 7 0.09 0.00 0.13 0.04 -0.09 -0.06 0.00 0.00 -0.01 7 6 -0.10 0.04 -0.05 -0.08 -0.19 0.07 0.00 -0.01 0.00 8 6 0.00 0.08 -0.07 0.07 -0.03 0.11 0.00 -0.01 0.01 9 6 0.03 0.08 -0.09 0.02 -0.01 0.04 0.00 -0.01 0.01 10 6 0.02 -0.06 0.02 0.20 0.25 0.07 0.00 0.01 0.00 11 6 -0.06 0.01 0.00 -0.03 0.05 -0.02 0.00 0.06 0.34 12 6 -0.05 0.00 -0.01 -0.07 0.03 0.00 0.01 -0.04 -0.33 13 6 0.04 -0.03 -0.01 0.00 -0.08 0.02 0.00 -0.05 -0.31 14 6 0.04 0.02 0.00 0.05 -0.05 0.01 0.00 0.04 0.30 15 6 -0.06 -0.15 -0.02 -0.07 0.01 -0.06 0.00 0.01 0.00 16 6 0.05 -0.12 0.02 0.01 -0.13 0.01 0.00 0.01 0.03 17 6 0.05 0.11 -0.02 0.07 0.03 -0.01 0.00 -0.01 -0.02 18 6 0.00 -0.01 0.00 -0.09 0.04 -0.01 0.00 -0.01 -0.08 19 6 0.01 0.02 0.00 0.09 0.08 -0.02 0.00 0.01 0.09 20 1 -0.20 0.05 0.02 -0.24 -0.14 -0.24 0.00 0.00 -0.03 21 1 0.31 -0.08 0.34 0.10 0.02 -0.32 0.00 0.00 -0.03 22 1 -0.26 -0.39 -0.29 0.16 0.29 0.30 0.02 0.02 0.02 23 1 -0.08 -0.06 -0.09 -0.08 -0.09 0.02 0.00 0.00 0.01 24 1 0.31 0.00 -0.06 0.11 -0.04 0.01 -0.01 0.00 0.01 25 1 0.02 -0.29 0.04 0.29 0.18 -0.06 0.01 0.02 -0.01 26 1 0.11 -0.12 0.01 0.16 -0.12 0.05 -0.01 0.08 0.48 27 1 0.08 0.11 -0.05 -0.02 0.04 0.04 0.00 -0.08 -0.54 28 1 0.04 0.07 -0.04 -0.08 0.06 0.05 0.00 0.00 0.00 29 1 0.06 -0.06 -0.02 0.16 -0.02 0.06 0.00 -0.01 -0.09 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.03 0.01 0.01 -0.04 0.02 0.00 0.02 0.00 32 1 0.01 -0.07 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.02 0.05 0.00 0.01 0.02 0.01 0.00 0.00 0.00 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 38 1 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.02 52 53 54 A A A Frequencies -- 824.4439 879.7541 911.7689 Red. masses -- 2.3197 3.1443 4.3064 Frc consts -- 0.9290 1.4338 2.1093 IR Inten -- 5.9942 20.1717 43.5590 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.03 -0.04 0.01 -0.01 -0.02 0.00 2 8 0.00 0.00 -0.04 -0.04 0.04 -0.01 0.04 -0.07 0.01 3 8 0.00 0.00 -0.04 -0.01 0.03 0.00 -0.04 -0.08 0.01 4 8 0.00 0.00 0.00 0.09 -0.01 0.00 0.02 0.01 0.02 5 7 0.00 -0.02 -0.11 0.11 -0.05 0.01 0.01 0.10 -0.01 6 7 0.01 0.00 0.00 -0.09 0.04 0.02 0.01 0.01 -0.02 7 6 0.00 0.00 -0.01 0.02 -0.13 -0.04 -0.02 -0.12 -0.03 8 6 0.00 0.00 0.02 -0.05 0.06 0.01 0.01 -0.01 0.04 9 6 -0.01 0.00 0.00 -0.07 0.14 0.00 -0.06 0.10 0.05 10 6 0.01 0.00 0.00 -0.04 0.11 -0.03 0.02 0.07 0.02 11 6 0.00 0.03 0.17 0.17 -0.04 0.01 -0.22 0.05 -0.02 12 6 0.00 0.02 0.18 -0.01 0.02 0.00 0.26 0.09 -0.01 13 6 0.00 -0.02 -0.10 0.02 0.00 0.00 -0.06 0.00 0.00 14 6 0.00 -0.02 -0.11 -0.01 -0.02 0.00 0.07 0.00 0.00 15 6 0.00 0.00 -0.01 0.01 -0.14 0.04 -0.02 -0.09 -0.03 16 6 0.00 0.01 0.04 -0.06 0.03 -0.01 0.04 0.08 -0.01 17 6 0.00 0.00 0.04 -0.01 -0.09 0.01 -0.06 0.05 -0.01 18 6 0.00 0.01 0.08 -0.09 0.05 -0.01 0.16 -0.06 0.01 19 6 0.00 0.01 0.07 0.05 0.02 0.00 -0.17 -0.08 0.01 20 1 -0.01 0.00 -0.02 0.02 -0.11 -0.13 0.12 -0.15 -0.19 21 1 -0.02 0.01 0.00 0.28 -0.05 0.04 0.28 -0.06 -0.23 22 1 0.01 0.02 0.03 -0.33 -0.08 0.03 -0.02 0.09 0.13 23 1 -0.03 0.00 -0.01 -0.42 -0.22 -0.03 -0.40 -0.25 0.03 24 1 -0.01 0.00 0.00 0.32 0.04 -0.24 0.28 0.02 -0.20 25 1 0.02 -0.01 -0.01 -0.34 0.09 0.16 0.01 0.01 -0.02 26 1 0.00 -0.04 -0.29 -0.06 0.04 -0.01 -0.05 0.07 -0.03 27 1 0.00 -0.04 -0.27 -0.10 -0.10 0.01 0.01 0.05 0.01 28 1 0.00 -0.09 -0.60 -0.15 -0.05 0.01 0.23 0.05 -0.02 29 1 0.01 -0.09 -0.59 0.05 0.01 0.00 -0.25 0.05 0.00 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.00 0.00 0.01 32 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.01 0.01 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 38 1 0.00 0.01 -0.05 0.00 0.01 -0.05 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 925.8088 943.5146 1002.8910 Red. masses -- 1.3728 2.6862 1.6676 Frc consts -- 0.6933 1.4089 0.9882 IR Inten -- 0.0013 24.8472 38.9780 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.07 0.02 0.07 0.01 0.00 0.01 2 8 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 3 8 0.00 0.00 -0.01 0.00 0.01 0.00 0.02 0.00 0.00 4 8 0.00 0.00 0.00 -0.02 0.00 0.03 0.00 0.00 0.01 5 7 0.00 0.00 0.00 0.02 -0.01 0.02 -0.02 0.02 0.01 6 7 0.00 0.00 0.00 0.10 0.00 -0.14 0.01 0.00 0.06 7 6 0.00 0.00 0.00 -0.02 0.05 -0.11 0.04 0.06 -0.07 8 6 0.00 0.00 0.00 0.02 0.04 -0.05 0.10 -0.05 0.08 9 6 0.00 0.00 0.00 -0.11 0.00 0.20 -0.07 0.04 -0.04 10 6 0.00 0.00 0.00 0.01 -0.07 0.08 -0.03 -0.04 -0.02 11 6 0.00 -0.01 -0.04 0.07 -0.02 0.00 -0.01 -0.01 0.00 12 6 0.00 0.01 0.04 -0.01 0.00 0.00 -0.06 -0.04 0.00 13 6 0.00 0.01 0.05 0.02 0.01 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 -0.05 -0.01 0.00 0.00 -0.03 0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.03 -0.09 0.00 -0.03 -0.03 16 6 0.00 -0.01 -0.10 -0.01 0.01 0.00 0.00 -0.03 0.02 17 6 0.00 0.02 0.10 0.00 -0.03 0.00 0.00 0.02 0.01 18 6 0.00 -0.01 -0.05 -0.03 0.01 0.00 0.01 -0.01 -0.01 19 6 0.00 0.01 0.05 0.01 0.00 0.00 0.03 0.02 -0.01 20 1 0.00 0.00 0.00 -0.06 0.05 -0.10 0.11 0.05 -0.20 21 1 0.00 0.00 0.00 0.20 -0.04 0.08 0.03 0.02 -0.21 22 1 0.00 0.00 0.00 0.27 -0.20 -0.32 0.34 0.18 0.14 23 1 0.00 0.00 0.00 -0.32 -0.27 0.22 -0.36 0.01 -0.19 24 1 0.00 0.00 0.00 0.20 -0.08 -0.02 -0.18 0.08 -0.19 25 1 0.00 0.00 0.00 0.45 -0.02 -0.31 -0.02 -0.01 0.07 26 1 -0.01 0.09 0.61 -0.02 0.01 0.00 0.00 -0.04 -0.05 27 1 0.01 -0.09 -0.62 -0.02 -0.03 0.00 0.01 0.01 -0.06 28 1 0.00 0.05 0.31 -0.05 -0.01 0.01 0.00 -0.02 0.05 29 1 0.00 -0.05 -0.31 0.02 0.00 0.00 0.04 0.01 0.04 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 31 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 -0.04 32 1 0.00 0.00 0.00 0.00 -0.03 0.00 -0.08 0.62 0.03 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 34 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 0.08 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 58 59 60 A A A Frequencies -- 1005.9718 1032.8703 1037.5331 Red. masses -- 1.4061 1.2247 2.7945 Frc consts -- 0.8384 0.7698 1.7724 IR Inten -- 0.8145 190.9767 18.3730 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 5 7 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.04 -0.02 6 7 0.00 0.00 0.00 0.01 0.01 -0.04 -0.01 0.02 -0.06 7 6 0.00 0.01 -0.01 -0.01 -0.02 0.04 0.12 0.00 0.05 8 6 0.01 0.00 0.01 -0.07 0.02 -0.03 -0.05 -0.02 -0.05 9 6 -0.01 0.00 0.00 0.07 0.00 0.03 0.01 0.04 0.05 10 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.02 0.00 11 6 0.00 0.00 -0.02 0.00 0.00 0.00 -0.04 0.00 0.00 12 6 0.00 -0.01 -0.02 0.02 0.01 0.00 -0.08 -0.05 0.01 13 6 0.00 0.00 0.03 0.00 0.00 0.00 -0.04 -0.01 0.00 14 6 0.00 0.01 0.03 0.01 0.00 0.00 -0.06 0.01 0.00 15 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.03 0.01 16 6 0.00 -0.02 -0.10 0.00 0.01 0.00 -0.07 -0.11 0.02 17 6 0.00 -0.01 -0.11 0.01 -0.01 0.00 -0.08 0.11 -0.02 18 6 0.00 0.01 0.07 -0.01 0.01 0.00 0.15 -0.11 0.02 19 6 0.00 0.01 0.07 -0.02 -0.01 0.00 0.16 0.12 -0.02 20 1 0.01 0.00 -0.02 0.00 -0.01 -0.03 0.29 -0.03 0.06 21 1 0.00 0.00 -0.02 -0.03 -0.01 0.09 0.00 -0.04 -0.03 22 1 0.03 0.02 0.01 -0.24 -0.05 -0.01 -0.21 0.01 0.04 23 1 -0.03 0.00 -0.01 0.22 -0.09 0.16 0.08 -0.14 0.19 24 1 -0.01 0.01 -0.02 0.12 -0.02 0.05 0.15 0.01 -0.05 25 1 0.00 0.00 0.01 0.05 0.00 -0.06 -0.01 0.04 -0.05 26 1 -0.01 0.08 0.56 0.03 0.01 0.00 -0.46 -0.14 0.01 27 1 -0.01 0.09 0.56 0.03 -0.01 0.00 -0.47 0.11 -0.03 28 1 0.00 -0.06 -0.39 0.00 0.02 0.00 0.09 -0.25 0.04 29 1 0.01 -0.06 -0.39 -0.02 -0.02 0.00 0.11 0.23 -0.03 30 8 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.01 0.06 -0.04 0.00 0.00 -0.01 32 1 -0.01 0.06 0.00 -0.11 0.88 0.04 0.00 -0.05 0.00 33 8 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 34 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.01 -0.02 -0.02 0.10 -0.01 -0.02 -0.01 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 61 62 63 A A A Frequencies -- 1043.9417 1055.1575 1082.3269 Red. masses -- 1.3398 2.1451 2.6125 Frc consts -- 0.8603 1.4071 1.8031 IR Inten -- 0.0060 47.3018 24.1411 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 2 8 0.00 0.00 0.00 0.01 -0.02 0.00 -0.02 -0.01 0.00 3 8 0.00 0.00 0.00 0.03 -0.02 0.00 -0.01 0.00 0.00 4 8 0.00 0.00 0.00 0.02 0.01 0.00 -0.02 0.02 0.00 5 7 0.00 0.00 0.00 -0.04 0.07 -0.03 0.02 0.03 0.00 6 7 0.00 0.00 0.00 0.00 0.02 -0.04 0.07 -0.01 0.03 7 6 0.00 0.00 0.00 0.12 0.04 0.04 -0.13 0.10 -0.06 8 6 0.00 0.00 0.00 -0.05 -0.07 -0.03 -0.12 -0.13 0.08 9 6 0.00 0.00 0.00 0.02 0.08 0.05 0.16 0.10 0.00 10 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.05 -0.01 11 6 0.00 0.00 0.00 -0.05 0.00 0.00 0.08 -0.04 0.01 12 6 0.00 0.00 0.00 -0.12 -0.07 0.01 0.05 0.02 0.00 13 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.06 0.04 0.00 14 6 0.00 0.00 0.00 -0.05 0.03 0.00 0.03 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 -0.06 0.00 -0.04 -0.07 -0.03 16 6 0.00 0.01 0.05 0.07 0.01 0.00 -0.03 0.00 0.00 17 6 0.00 -0.01 -0.05 0.07 0.00 0.00 -0.03 -0.04 0.01 18 6 0.00 -0.02 -0.11 -0.07 0.05 -0.01 -0.01 0.00 0.00 19 6 0.00 0.02 0.11 -0.04 -0.05 0.01 0.01 0.01 0.00 20 1 0.00 0.00 0.00 0.37 -0.01 0.02 -0.14 0.10 -0.29 21 1 0.00 0.00 0.00 -0.06 -0.05 -0.19 -0.34 0.00 -0.33 22 1 0.00 0.00 0.00 -0.14 0.12 0.13 0.04 0.27 0.29 23 1 0.00 0.00 0.00 0.06 -0.19 0.21 0.20 -0.14 0.14 24 1 0.00 0.00 0.00 0.16 0.05 -0.16 0.19 0.09 -0.18 25 1 0.00 0.00 0.00 0.01 0.04 -0.04 0.20 -0.03 -0.03 26 1 0.00 -0.05 -0.30 0.46 0.03 0.00 -0.25 0.00 0.00 27 1 -0.01 0.05 0.31 0.47 0.01 0.01 -0.21 -0.05 0.00 28 1 -0.01 0.09 0.62 -0.04 0.12 -0.02 -0.03 -0.02 0.00 29 1 0.01 -0.09 -0.62 0.03 -0.17 0.02 -0.01 0.05 -0.01 30 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 31 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 32 1 0.00 0.00 0.00 0.02 -0.22 -0.01 0.04 -0.21 -0.01 33 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 34 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 0.03 -0.01 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 64 65 66 A A A Frequencies -- 1110.0782 1133.2021 1169.0682 Red. masses -- 2.2604 2.4690 3.0196 Frc consts -- 1.6411 1.8680 2.4315 IR Inten -- 24.0620 12.6066 79.4130 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.01 -0.04 0.01 0.00 -0.02 2 8 0.01 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.10 0.02 3 8 -0.01 0.03 0.00 -0.01 0.01 0.00 0.01 -0.06 0.01 4 8 0.00 0.00 0.00 0.03 0.00 0.01 -0.02 -0.01 0.00 5 7 0.00 0.02 0.00 -0.02 -0.03 -0.02 -0.02 0.27 -0.06 6 7 0.01 0.00 0.00 0.00 0.02 -0.02 0.03 -0.03 0.01 7 6 -0.01 0.00 -0.02 -0.09 0.07 0.23 -0.11 -0.01 0.07 8 6 -0.01 0.00 0.01 0.09 -0.09 -0.14 0.01 0.01 -0.02 9 6 0.01 0.00 0.00 -0.07 0.06 0.01 -0.03 -0.06 -0.03 10 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.04 0.00 11 6 0.06 -0.02 0.00 0.03 -0.01 0.01 0.06 -0.07 0.01 12 6 -0.05 -0.02 0.00 0.03 0.02 0.00 -0.02 -0.06 0.01 13 6 -0.05 -0.10 0.01 0.03 0.01 0.00 0.11 0.07 -0.01 14 6 0.07 -0.10 0.02 0.04 -0.02 0.00 -0.02 0.02 0.00 15 6 0.00 0.00 0.00 -0.03 -0.08 0.00 0.02 0.06 0.02 16 6 0.02 0.18 -0.03 0.00 0.02 0.00 0.02 0.01 0.00 17 6 -0.04 0.17 -0.03 -0.01 -0.01 0.00 -0.03 -0.04 0.01 18 6 0.00 -0.08 0.01 -0.01 0.00 0.00 -0.06 0.02 0.00 19 6 0.00 -0.08 0.01 -0.01 -0.01 0.00 0.03 -0.01 0.00 20 1 -0.01 0.00 -0.03 -0.13 0.09 0.45 0.29 -0.11 0.05 21 1 -0.02 0.01 0.00 0.08 -0.08 -0.21 0.50 -0.11 -0.24 22 1 0.00 0.01 0.01 0.34 -0.06 -0.21 -0.12 -0.05 -0.01 23 1 0.01 0.01 -0.01 0.05 -0.19 0.21 -0.11 0.13 -0.18 24 1 0.02 0.00 0.01 -0.33 0.14 -0.40 0.21 -0.13 0.30 25 1 0.02 -0.01 0.00 -0.10 0.05 0.04 0.02 -0.05 0.01 26 1 0.36 0.20 -0.02 -0.10 0.02 -0.01 -0.16 0.01 0.00 27 1 -0.40 0.17 -0.03 -0.15 -0.02 0.00 -0.27 -0.05 0.00 28 1 -0.20 -0.47 0.07 -0.01 -0.01 0.00 -0.05 0.04 -0.01 29 1 0.23 -0.45 0.07 0.00 -0.03 0.00 0.16 -0.22 0.04 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.03 0.01 0.00 0.01 -0.01 32 1 0.00 -0.01 0.00 -0.01 0.07 0.00 -0.03 0.06 0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.02 0.00 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 1188.0687 1201.5302 1218.9045 Red. masses -- 1.1738 2.0646 1.6591 Frc consts -- 0.9762 1.7561 1.4523 IR Inten -- 4.4398 26.7993 80.2409 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 2 8 0.01 0.01 0.00 0.00 0.02 0.00 -0.01 -0.03 0.01 3 8 0.00 0.01 0.00 -0.01 0.03 0.00 0.00 -0.02 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 5 7 -0.01 -0.03 0.01 0.00 0.05 -0.01 0.00 0.12 -0.01 6 7 0.00 0.00 0.00 0.01 -0.01 0.01 0.03 -0.01 -0.02 7 6 0.03 0.00 -0.02 -0.02 0.02 0.02 -0.02 -0.11 -0.07 8 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 0.06 0.03 9 6 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.03 0.02 0.00 10 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.06 0.00 11 6 -0.02 0.01 0.00 0.09 -0.04 0.01 0.02 -0.02 0.00 12 6 -0.02 0.00 0.00 -0.09 -0.05 0.00 -0.03 -0.03 0.00 13 6 -0.01 -0.01 0.00 -0.07 -0.11 0.02 0.02 0.00 0.00 14 6 0.02 -0.01 0.00 0.11 -0.12 0.02 0.01 -0.01 0.00 15 6 0.00 -0.01 0.00 0.01 0.02 0.00 -0.04 -0.06 0.02 16 6 -0.02 0.01 0.00 -0.07 0.06 -0.01 0.00 0.01 0.00 17 6 -0.01 0.00 0.00 0.08 0.05 -0.01 0.01 0.00 0.00 18 6 0.03 0.07 -0.01 0.06 0.01 0.00 -0.01 0.00 0.00 19 6 0.01 -0.07 0.01 -0.08 0.02 0.00 -0.01 0.01 0.00 20 1 0.01 0.00 -0.01 0.05 0.01 -0.02 0.10 -0.16 0.23 21 1 -0.07 0.02 0.05 0.15 -0.04 -0.11 -0.44 0.15 0.42 22 1 -0.01 0.01 0.01 -0.04 0.01 0.02 0.19 -0.08 -0.13 23 1 0.01 -0.01 0.02 -0.04 0.03 -0.04 0.14 -0.04 0.09 24 1 -0.03 0.01 -0.03 0.10 -0.04 0.09 -0.45 0.15 -0.33 25 1 0.00 0.01 -0.01 0.01 -0.01 0.00 0.11 -0.03 -0.06 26 1 -0.31 0.00 0.00 -0.58 0.04 -0.01 -0.12 0.01 0.00 27 1 -0.24 -0.01 0.00 0.54 0.06 0.00 0.08 0.00 0.00 28 1 0.30 0.59 -0.09 0.16 0.19 -0.03 -0.02 -0.02 0.00 29 1 0.29 -0.53 0.08 -0.25 0.29 -0.05 -0.03 0.05 -0.01 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 32 1 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 38 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 1234.6775 1239.5983 1297.0663 Red. masses -- 2.6477 2.4739 1.6182 Frc consts -- 2.3781 2.2397 1.6041 IR Inten -- 325.7449 148.1992 227.5350 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 2 8 0.01 0.02 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 3 8 0.01 -0.04 0.01 -0.01 0.02 0.00 0.00 -0.01 0.00 4 8 -0.02 0.01 0.00 -0.02 0.01 0.00 0.01 -0.01 0.02 5 7 0.07 0.06 -0.02 -0.08 -0.01 -0.01 0.00 0.05 0.00 6 7 -0.06 0.01 0.05 -0.09 0.02 0.05 -0.05 0.02 0.03 7 6 -0.09 -0.02 0.04 0.09 -0.02 0.00 -0.01 0.00 -0.03 8 6 -0.09 -0.02 -0.01 -0.09 -0.02 -0.01 0.03 0.05 0.04 9 6 0.08 0.02 0.03 0.07 0.02 0.05 -0.08 -0.02 0.00 10 6 0.08 -0.01 0.02 0.10 -0.03 0.02 0.08 -0.06 0.02 11 6 0.07 -0.02 0.01 -0.05 0.01 0.00 0.00 -0.01 0.00 12 6 0.05 0.00 0.00 -0.04 -0.01 0.00 0.00 -0.01 0.00 13 6 -0.11 -0.11 0.02 0.09 0.09 -0.01 0.01 0.00 0.00 14 6 -0.12 0.09 -0.02 0.09 -0.08 0.01 -0.01 -0.01 0.00 15 6 0.04 0.02 -0.10 0.05 0.03 -0.12 0.04 0.00 -0.14 16 6 -0.07 -0.04 0.01 0.06 0.04 0.00 0.01 0.00 0.00 17 6 -0.07 0.05 -0.01 0.06 -0.04 0.01 -0.01 0.00 0.00 18 6 0.07 0.05 -0.01 -0.06 -0.04 0.01 -0.01 0.00 0.00 19 6 0.07 -0.04 0.01 -0.06 0.03 -0.01 0.00 0.00 0.00 20 1 -0.07 -0.04 0.13 0.16 -0.05 0.08 -0.19 0.03 -0.27 21 1 -0.17 -0.01 0.03 -0.27 0.01 0.12 0.19 0.01 0.01 22 1 0.51 -0.13 -0.33 0.43 -0.09 -0.27 -0.14 0.04 0.11 23 1 -0.18 0.03 -0.13 -0.24 0.03 -0.13 0.55 -0.17 0.46 24 1 0.19 -0.01 0.02 0.29 -0.03 0.07 -0.17 0.01 -0.08 25 1 -0.25 0.03 0.15 -0.34 0.06 0.17 -0.34 0.09 0.19 26 1 0.25 -0.04 0.01 -0.24 0.03 -0.01 -0.07 0.00 0.00 27 1 0.35 0.07 -0.01 -0.27 -0.05 0.01 0.07 0.01 0.00 28 1 0.11 0.12 -0.02 -0.08 -0.07 0.01 -0.03 -0.03 0.01 29 1 0.12 -0.10 0.02 -0.08 0.06 -0.01 0.03 -0.03 0.01 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.02 0.01 0.00 0.02 0.00 0.00 -0.01 0.00 32 1 -0.02 0.06 0.01 -0.02 0.04 0.01 0.01 -0.04 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 38 1 0.01 0.00 0.00 0.01 -0.01 0.03 0.01 0.00 0.02 73 74 75 A A A Frequencies -- 1320.6135 1348.5245 1373.4535 Red. masses -- 1.5823 1.8052 1.4715 Frc consts -- 1.6259 1.9342 1.6355 IR Inten -- 2.2245 130.6490 65.2473 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 0.00 2 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 8 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 4 8 0.00 0.00 0.00 0.01 -0.01 0.02 0.01 0.00 0.00 5 7 0.00 0.02 0.00 0.01 -0.03 0.01 0.00 -0.06 0.00 6 7 0.00 0.00 0.01 0.05 -0.05 0.06 0.01 -0.01 0.02 7 6 -0.01 0.00 -0.01 -0.02 -0.01 -0.03 0.01 0.01 -0.02 8 6 0.00 0.01 0.01 0.05 -0.05 0.00 -0.13 0.05 0.09 9 6 -0.01 0.00 0.00 -0.12 0.04 -0.04 0.02 -0.03 -0.03 10 6 0.00 0.01 0.00 -0.10 0.09 -0.06 -0.04 0.04 -0.02 11 6 0.05 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 12 6 -0.05 -0.03 0.00 0.01 0.01 0.00 0.01 0.01 0.00 13 6 -0.10 0.05 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 14 6 0.10 0.06 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 15 6 0.00 0.00 -0.02 0.02 0.04 -0.09 -0.01 -0.01 -0.01 16 6 -0.07 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 6 0.07 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 6 0.02 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 6 -0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.01 0.00 20 1 0.05 -0.02 0.01 0.21 -0.07 0.45 0.40 -0.07 0.12 21 1 0.04 0.00 -0.01 -0.29 0.03 0.13 0.55 -0.10 -0.25 22 1 0.02 0.00 -0.01 0.11 0.07 0.07 0.39 -0.10 -0.23 23 1 0.09 -0.02 0.07 0.29 -0.07 0.26 0.30 0.03 0.10 24 1 -0.01 0.00 -0.01 0.54 -0.13 0.28 -0.19 0.03 -0.13 25 1 -0.03 0.00 0.03 0.07 -0.06 0.05 0.12 -0.04 -0.04 26 1 0.54 -0.01 0.01 -0.02 0.00 0.00 -0.03 0.00 0.00 27 1 -0.54 -0.05 0.00 0.04 0.00 0.00 0.02 0.00 0.00 28 1 0.23 0.34 -0.05 -0.02 -0.04 0.01 -0.01 -0.02 0.00 29 1 -0.25 0.33 -0.05 0.01 -0.01 0.00 0.02 -0.03 0.00 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 32 1 0.00 0.00 0.00 -0.02 0.06 0.00 0.00 -0.02 -0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 38 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 76 77 78 A A A Frequencies -- 1388.3562 1393.9825 1418.5260 Red. masses -- 2.0537 5.2537 1.7805 Frc consts -- 2.3323 6.0150 2.1109 IR Inten -- 110.9454 19.8957 111.1647 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 -0.01 0.01 -0.01 0.01 0.00 -0.03 0.00 0.02 2 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 8 -0.04 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 5 7 -0.04 -0.03 0.01 -0.18 -0.02 0.00 -0.02 0.01 0.01 6 7 0.01 -0.03 0.08 -0.02 0.02 -0.06 -0.02 0.02 -0.07 7 6 0.00 0.02 -0.05 0.07 0.00 0.00 -0.01 0.03 -0.15 8 6 0.01 0.00 -0.05 0.01 0.01 0.02 -0.01 -0.04 0.05 9 6 0.10 -0.06 0.14 -0.04 0.02 -0.06 0.00 0.02 -0.06 10 6 -0.04 0.05 -0.04 0.06 -0.04 0.04 0.13 -0.03 0.06 11 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.01 0.00 12 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 13 6 0.03 -0.02 0.00 0.20 -0.13 0.02 -0.01 0.00 0.00 14 6 0.03 0.02 0.00 0.20 0.14 -0.02 -0.01 -0.01 0.00 15 6 0.04 0.02 -0.16 -0.02 -0.01 0.09 -0.01 -0.01 0.08 16 6 -0.03 0.00 0.00 -0.18 -0.01 0.00 0.00 0.00 0.00 17 6 -0.03 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 18 6 0.01 0.04 -0.01 0.07 0.25 -0.04 0.00 -0.01 0.00 19 6 0.01 -0.04 0.01 0.08 -0.24 0.04 0.00 0.01 0.00 20 1 0.14 -0.02 0.44 0.26 -0.04 -0.20 -0.12 0.01 0.81 21 1 0.16 -0.04 -0.08 -0.08 0.03 0.07 0.10 -0.03 -0.25 22 1 -0.54 0.08 0.23 0.17 -0.01 -0.06 -0.11 0.02 0.13 23 1 -0.28 0.01 -0.11 0.10 0.03 0.03 -0.04 -0.18 0.03 24 1 -0.37 0.07 -0.23 0.13 -0.02 0.06 -0.03 0.01 0.24 25 1 -0.02 -0.04 0.09 -0.08 0.05 -0.02 -0.22 0.07 0.04 26 1 0.01 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 27 1 0.02 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 28 1 -0.05 -0.07 0.01 -0.27 -0.37 0.05 0.02 0.02 0.00 29 1 -0.04 0.05 -0.01 -0.29 0.35 -0.06 0.01 -0.01 0.00 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 0.02 32 1 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.04 0.07 0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 38 1 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 1443.5806 1452.6347 1458.3716 Red. masses -- 2.3396 2.2240 1.3696 Frc consts -- 2.8726 2.7651 1.7162 IR Inten -- 420.9987 499.8932 47.4937 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 0.00 -0.03 -0.05 0.01 0.06 -0.01 0.00 0.00 2 8 0.02 -0.02 0.00 0.01 0.00 0.00 0.01 0.00 0.00 3 8 0.02 0.01 0.00 0.01 0.02 0.00 0.01 0.01 0.00 4 8 0.03 -0.01 0.00 -0.06 0.02 0.01 0.00 0.00 0.00 5 7 0.19 0.04 0.00 0.13 -0.03 0.01 0.09 -0.01 0.00 6 7 -0.08 0.01 0.06 0.18 -0.05 -0.09 -0.01 0.01 -0.02 7 6 0.02 -0.02 0.01 -0.05 0.01 0.02 -0.05 0.01 -0.03 8 6 -0.04 -0.01 0.01 0.00 0.01 0.00 0.01 -0.01 0.01 9 6 0.03 0.02 -0.02 0.04 0.01 -0.02 -0.04 -0.03 0.05 10 6 -0.03 0.01 0.00 -0.03 0.01 -0.04 0.04 -0.02 0.02 11 6 -0.14 0.05 -0.01 -0.09 0.03 -0.01 -0.06 0.02 -0.01 12 6 -0.13 -0.06 0.01 -0.07 -0.03 0.00 -0.05 -0.03 0.00 13 6 0.05 -0.01 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 14 6 0.05 0.02 0.00 0.02 0.01 0.00 0.01 0.01 0.00 15 6 0.00 0.01 -0.03 0.00 0.00 0.02 -0.01 -0.01 0.02 16 6 0.00 0.00 0.00 0.01 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 6 0.00 0.05 -0.01 0.00 0.02 0.00 0.00 0.01 0.00 19 6 0.00 -0.05 0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 20 1 -0.59 0.12 0.17 0.16 -0.03 -0.16 0.00 -0.01 0.14 21 1 0.11 -0.04 -0.11 -0.05 0.04 -0.07 -0.02 0.01 -0.08 22 1 0.08 -0.02 -0.05 0.01 -0.10 -0.09 -0.08 -0.02 0.04 23 1 -0.10 -0.31 0.08 -0.13 -0.18 -0.02 0.22 0.62 -0.15 24 1 -0.14 0.05 0.27 -0.15 0.04 0.19 0.36 -0.11 -0.58 25 1 0.40 -0.10 -0.20 -0.72 0.16 0.41 -0.04 0.02 0.00 26 1 -0.08 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 27 1 -0.09 -0.01 0.00 -0.05 -0.01 0.00 -0.04 0.00 0.00 28 1 -0.08 -0.09 0.01 -0.04 -0.06 0.01 -0.03 -0.03 0.00 29 1 -0.09 0.09 -0.01 -0.03 0.02 0.00 -0.02 0.02 0.00 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 32 1 -0.01 0.03 0.01 0.01 -0.02 -0.01 -0.01 0.04 0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.01 0.02 0.00 0.00 -0.01 -0.01 0.00 0.02 0.02 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 38 1 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.01 82 83 84 A A A Frequencies -- 1480.2983 1501.2589 1513.8576 Red. masses -- 1.2307 1.5581 2.5796 Frc consts -- 1.5889 2.0690 3.4831 IR Inten -- 12.2776 10.0169 20.8639 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 3 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 8 -0.01 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 5 7 -0.02 0.03 0.00 0.07 -0.04 0.01 -0.01 0.02 0.00 6 7 0.05 -0.01 -0.02 -0.07 0.02 0.01 0.01 0.00 0.00 7 6 0.06 -0.02 -0.01 -0.13 0.04 -0.01 0.02 -0.01 0.00 8 6 -0.07 -0.03 -0.05 0.02 -0.01 -0.06 0.00 0.00 0.01 9 6 0.00 -0.01 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 10 6 -0.03 0.01 -0.02 0.08 -0.03 0.03 -0.01 0.00 0.00 11 6 0.01 -0.01 0.00 -0.03 0.01 0.00 0.04 -0.01 0.00 12 6 0.00 0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.01 0.00 13 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.11 0.06 -0.01 14 6 0.00 0.00 0.00 0.01 0.01 0.00 0.12 0.05 -0.01 15 6 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.03 -0.11 0.02 17 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.10 0.02 18 6 0.00 0.00 0.00 0.01 0.01 0.00 0.16 0.12 -0.02 19 6 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.16 0.12 -0.02 20 1 -0.38 0.09 0.10 0.60 -0.15 -0.10 -0.12 0.03 0.02 21 1 0.36 -0.22 0.47 0.11 -0.11 0.48 0.00 0.01 -0.05 22 1 0.27 0.50 0.20 0.05 0.41 0.23 0.00 -0.04 -0.02 23 1 0.04 0.11 -0.04 -0.08 -0.14 0.02 0.01 0.02 0.00 24 1 0.05 -0.02 -0.10 -0.11 0.03 0.13 0.02 0.00 -0.02 25 1 -0.14 0.03 0.09 0.11 -0.02 -0.09 -0.01 0.00 0.01 26 1 0.00 0.00 0.00 -0.03 -0.01 0.00 0.04 -0.13 0.02 27 1 0.00 0.00 0.00 -0.03 -0.01 0.00 0.04 -0.13 0.02 28 1 0.00 0.01 0.00 -0.03 -0.07 0.01 -0.19 -0.58 0.09 29 1 -0.01 0.02 0.00 0.01 -0.05 0.01 0.26 -0.59 0.09 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 32 1 0.01 0.01 0.01 0.00 -0.03 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.01 0.02 0.01 -0.01 -0.03 -0.01 0.00 0.01 0.00 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 38 1 -0.01 0.00 -0.01 0.02 0.00 0.02 0.00 0.00 0.00 85 86 87 A A A Frequencies -- 1514.2584 1643.3893 1684.8620 Red. masses -- 2.8336 1.0881 7.3265 Frc consts -- 3.8282 1.7314 12.2540 IR Inten -- 6.5776 110.8095 27.7239 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 2 8 0.01 0.03 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 3 8 0.01 -0.03 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 11 6 0.03 -0.02 0.00 0.00 0.00 0.00 0.05 0.01 0.00 12 6 0.03 0.02 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 13 6 -0.10 -0.17 0.02 0.00 0.00 0.00 -0.29 0.03 -0.01 14 6 -0.10 0.17 -0.03 0.00 0.00 0.00 0.34 0.18 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.18 0.00 0.00 0.00 0.00 0.00 0.35 0.00 0.00 17 6 0.18 0.00 0.00 0.00 0.00 0.00 -0.37 -0.08 0.01 18 6 -0.04 0.08 -0.01 0.00 0.00 0.00 -0.18 -0.12 0.02 19 6 -0.05 -0.07 0.01 0.00 0.00 0.00 0.15 0.00 0.00 20 1 -0.02 0.01 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 21 1 -0.01 0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 22 1 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 26 1 -0.57 -0.03 0.00 0.00 0.00 0.00 -0.40 -0.03 0.00 27 1 -0.57 -0.02 0.00 0.00 0.00 0.00 0.43 -0.07 0.01 28 1 -0.22 -0.23 0.03 0.00 0.00 0.00 -0.03 0.21 -0.03 29 1 -0.21 0.15 -0.02 0.00 0.00 0.00 0.11 0.12 -0.02 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 8 0.00 0.00 0.00 0.04 0.06 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.10 -0.64 -0.05 0.00 -0.01 0.00 38 1 0.01 0.00 -0.01 -0.69 -0.30 0.01 -0.01 -0.01 0.00 88 89 90 A A A Frequencies -- 1685.6520 1741.2160 1767.2061 Red. masses -- 7.5985 1.1530 7.4565 Frc consts -- 12.7208 2.0596 13.7202 IR Inten -- 7.7932 497.5930 992.8701 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.16 0.00 -0.31 2 8 -0.02 -0.03 0.00 -0.01 -0.03 0.01 0.00 0.00 0.00 3 8 -0.02 0.01 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.04 0.02 5 7 0.02 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.02 -0.04 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 10 6 0.00 0.00 0.00 0.02 0.00 -0.02 -0.26 -0.01 0.53 11 6 0.07 0.01 0.00 0.02 0.05 -0.01 0.00 0.01 0.00 12 6 0.04 0.01 0.00 -0.02 0.02 0.00 -0.02 0.04 0.00 13 6 -0.22 0.36 -0.06 0.00 -0.01 0.00 0.01 -0.01 0.00 14 6 -0.08 -0.34 0.05 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 -0.16 0.08 -0.07 16 6 0.14 -0.18 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.17 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 18 6 0.04 0.29 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.12 -0.31 0.05 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 0.00 0.01 0.02 0.04 0.05 -0.05 0.04 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 -0.03 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 25 1 0.00 0.00 0.00 0.02 0.00 -0.01 -0.48 0.12 0.26 26 1 -0.13 -0.22 0.03 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.01 0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.27 -0.25 0.04 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.27 0.29 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 30 8 0.00 0.00 0.00 -0.03 -0.01 0.05 -0.01 0.00 0.01 31 1 0.00 0.00 -0.02 -0.10 0.01 -0.53 -0.03 0.01 -0.14 32 1 0.03 0.00 -0.01 0.75 0.09 -0.36 0.20 0.04 -0.09 33 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 34 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.01 -0.01 -0.05 0.00 0.00 -0.01 36 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 37 1 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 0.15 0.01 38 1 0.01 0.01 0.00 -0.01 -0.01 0.00 0.18 0.13 -0.04 91 92 93 A A A Frequencies -- 1788.8918 1825.5062 1868.1687 Red. masses -- 7.3729 11.3166 12.6343 Frc consts -- 13.9014 22.2195 25.9797 IR Inten -- 1211.3951 357.9037 252.0203 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 0.01 0.08 0.00 -0.13 -0.02 0.00 0.03 2 8 -0.10 -0.29 0.05 0.00 0.01 0.00 0.08 0.24 -0.04 3 8 0.09 -0.19 0.03 0.02 -0.04 0.00 0.17 -0.38 0.05 4 8 0.00 0.00 0.00 -0.42 0.18 -0.05 0.03 -0.01 0.00 5 7 0.00 -0.05 0.01 0.01 -0.01 0.00 0.04 0.00 0.00 6 7 0.00 0.00 0.00 -0.03 0.02 -0.02 0.00 0.00 0.01 7 6 0.00 0.02 0.00 0.00 0.01 -0.02 -0.03 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.01 9 6 0.00 0.00 0.00 -0.07 0.04 -0.04 0.00 -0.01 0.00 10 6 0.01 0.00 -0.02 -0.14 0.01 0.21 0.03 0.01 -0.06 11 6 0.19 0.47 -0.08 -0.01 -0.02 0.00 -0.14 -0.43 0.07 12 6 -0.17 0.28 -0.04 -0.04 0.06 -0.01 -0.30 0.62 -0.09 13 6 0.00 -0.07 0.01 0.01 0.00 0.00 0.04 0.05 -0.01 14 6 -0.01 -0.04 0.01 0.01 -0.01 0.00 0.05 -0.07 0.01 15 6 -0.01 0.00 0.00 0.66 -0.30 0.12 -0.05 0.02 -0.01 16 6 -0.02 0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 17 6 0.03 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 18 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 1 0.04 0.01 -0.02 0.04 -0.04 0.02 0.11 0.00 0.01 21 1 0.03 -0.01 -0.03 0.03 0.00 0.01 0.02 0.01 -0.03 22 1 -0.01 0.01 0.01 0.01 0.02 -0.03 -0.02 -0.02 0.00 23 1 -0.01 0.00 0.00 0.15 -0.11 0.13 0.01 0.01 0.00 24 1 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 25 1 0.00 0.00 0.00 0.23 -0.04 -0.17 0.02 -0.01 0.00 26 1 0.00 0.03 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 27 1 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.03 0.00 28 1 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 29 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 30 8 0.02 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 31 1 0.08 -0.02 0.39 -0.01 0.01 -0.04 -0.02 0.00 -0.06 32 1 -0.49 -0.07 0.24 0.06 0.03 -0.02 0.06 0.00 -0.04 33 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.01 0.03 0.00 0.01 0.00 0.00 -0.01 -0.01 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 -0.03 -0.01 38 1 -0.01 -0.01 0.00 0.02 0.02 -0.01 -0.04 -0.02 -0.02 94 95 96 A A A Frequencies -- 2809.1275 2982.4725 3060.5716 Red. masses -- 1.0875 1.0717 1.0674 Frc consts -- 5.0562 5.6166 5.8912 IR Inten -- 526.6322 1602.5574 12.3354 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 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 8 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 -0.08 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.06 0.02 10 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 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 0.00 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 6 0.00 0.00 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 6 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 0.22 0.95 0.02 0.06 0.19 0.01 0.00 0.00 0.00 21 1 -0.02 -0.03 0.01 -0.01 -0.02 0.00 -0.05 -0.18 -0.02 22 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.03 -0.03 23 1 0.00 0.00 0.00 0.00 0.00 0.01 0.14 -0.14 -0.24 24 1 0.00 0.00 0.00 -0.01 -0.03 0.00 0.23 0.90 0.03 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 8 0.01 0.00 0.01 -0.03 0.00 -0.06 0.00 0.00 0.00 31 1 0.00 0.00 0.01 -0.03 0.00 -0.03 0.00 0.00 0.00 32 1 -0.10 -0.02 -0.17 0.43 0.02 0.88 0.01 0.00 0.02 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 98 99 A A A Frequencies -- 3079.5274 3146.8585 3150.5849 Red. masses -- 1.0626 1.1008 1.0997 Frc consts -- 5.9372 6.4228 6.4314 IR Inten -- 17.7447 8.3385 8.3766 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 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 8 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.03 -0.05 -0.04 -0.01 0.07 -0.05 0.00 -0.04 0.02 9 6 -0.01 -0.01 0.01 0.01 -0.02 -0.03 0.03 -0.05 -0.06 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 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 0.00 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 6 0.00 0.00 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 6 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 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 21 1 0.24 0.81 0.11 -0.11 -0.38 -0.06 0.08 0.25 0.04 22 1 0.15 -0.27 0.37 0.25 -0.43 0.63 -0.11 0.19 -0.27 23 1 0.06 -0.06 -0.10 -0.20 0.17 0.34 -0.39 0.34 0.66 24 1 0.04 0.15 0.01 0.02 0.09 0.00 0.08 0.29 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100 101 102 A A A Frequencies -- 3206.4392 3216.7540 3225.3942 Red. masses -- 1.0878 1.0913 1.0954 Frc consts -- 6.5897 6.6530 6.7142 IR Inten -- 0.7327 4.2171 8.5916 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 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 8 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 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 0.00 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 6 0.00 0.02 0.00 0.00 -0.04 0.01 0.00 -0.06 0.01 17 6 0.00 0.02 0.00 0.00 0.04 -0.01 0.00 -0.06 0.01 18 6 0.05 -0.02 0.00 -0.04 0.02 0.00 0.02 -0.01 0.00 19 6 -0.05 -0.03 0.00 -0.04 -0.03 0.00 -0.02 -0.01 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 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.01 -0.25 0.04 -0.02 0.47 -0.07 -0.02 0.64 -0.10 27 1 0.01 -0.26 0.04 0.01 -0.49 0.07 -0.02 0.66 -0.10 28 1 -0.58 0.29 -0.05 0.46 -0.24 0.04 -0.20 0.10 -0.02 29 1 0.56 0.34 -0.05 0.42 0.26 -0.03 0.25 0.14 -0.02 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 104 105 A A A Frequencies -- 3230.3363 3607.7009 3671.6721 Red. masses -- 1.0986 1.0775 1.0602 Frc consts -- 6.7547 8.2632 8.4213 IR Inten -- 13.4842 94.6078 667.2316 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 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 8 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 7 0.00 0.00 0.00 -0.03 0.03 -0.06 0.00 0.00 0.00 7 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 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 0.00 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 6 0.00 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.04 0.02 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 -0.01 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 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.38 -0.37 0.85 -0.01 0.01 -0.02 26 1 -0.02 0.53 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.02 -0.48 0.07 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.44 0.22 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.41 -0.25 0.03 0.00 0.00 0.00 0.00 0.00 0.00 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.06 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 0.00 0.01 38 1 0.00 0.00 0.00 0.01 -0.02 0.00 0.42 -0.89 -0.07 106 107 108 A A A Frequencies -- 3902.3690 3945.6636 3950.4390 Red. masses -- 1.0641 1.0695 1.0672 Frc consts -- 9.5471 9.8101 9.8124 IR Inten -- 103.3725 125.3685 0.6322 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 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 8 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 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 0.00 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 6 0.00 0.00 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 6 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 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 8 -0.06 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.98 0.13 -0.15 0.00 0.00 0.00 0.01 0.00 0.00 32 1 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 -0.02 34 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.90 -0.34 0.27 36 8 0.00 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 -0.98 -0.12 0.01 0.00 0.00 0.00 38 1 0.00 0.00 0.00 -0.03 0.14 0.01 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 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 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 8 and mass 15.99491 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 8 and mass 15.99491 Atom 34 has atomic number 11 and mass 22.98977 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 8 and mass 15.99491 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Molecular mass: 334.07770 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 4703.512799798.80433********** X 0.99996 0.00550 -0.00758 Y -0.00558 0.99993 -0.01041 Z 0.00752 0.01045 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01841 0.00884 0.00752 Rotational constants (GHZ): 0.38370 0.18418 0.15668 Zero-point vibrational energy 741966.0 (Joules/Mol) 177.33413 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 32.41 49.77 56.48 62.00 84.23 (Kelvin) 108.10 125.04 136.64 148.33 167.65 182.95 197.94 210.57 221.83 226.29 247.77 266.28 293.24 328.46 331.63 380.73 382.88 395.63 457.46 475.62 481.20 528.30 534.88 555.44 578.75 600.25 605.68 617.89 674.54 693.80 781.46 782.53 822.34 838.95 878.33 888.44 903.09 959.96 993.45 1026.69 1030.54 1070.22 1073.28 1122.37 1142.25 1165.44 1186.19 1265.77 1311.83 1332.03 1357.51 1442.93 1447.37 1486.07 1492.78 1502.00 1518.13 1557.23 1597.15 1630.42 1682.03 1709.36 1728.73 1753.73 1776.42 1783.50 1866.19 1900.07 1940.22 1976.09 1997.53 2005.63 2040.94 2076.99 2090.01 2098.27 2129.82 2159.97 2178.10 2178.68 2364.47 2424.14 2425.27 2505.22 2542.61 2573.81 2626.49 2687.87 4041.70 4291.11 4403.47 4430.75 4527.62 4532.98 4613.35 4628.19 4640.62 4647.73 5190.67 5282.71 5614.63 5676.92 5683.79 Zero-point correction= 0.282600 (Hartree/Particle) Thermal correction to Energy= 0.307514 Thermal correction to Enthalpy= 0.308458 Thermal correction to Gibbs Free Energy= 0.226987 Sum of electronic and zero-point Energies= -1302.644280 Sum of electronic and thermal Energies= -1302.619365 Sum of electronic and thermal Enthalpies= -1302.618421 Sum of electronic and thermal Free Energies= -1302.699893 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 192.968 89.842 171.471 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.314 Rotational 0.889 2.981 34.628 Vibrational 191.191 83.880 93.530 Vibration 1 0.593 1.985 6.398 Vibration 2 0.594 1.983 5.547 Vibration 3 0.594 1.981 5.296 Vibration 4 0.595 1.980 5.112 Vibration 5 0.596 1.974 4.506 Vibration 6 0.599 1.966 4.014 Vibration 7 0.601 1.958 3.728 Vibration 8 0.603 1.953 3.555 Vibration 9 0.605 1.947 3.395 Vibration 10 0.608 1.936 3.157 Vibration 11 0.611 1.926 2.989 Vibration 12 0.614 1.916 2.837 Vibration 13 0.617 1.907 2.719 Vibration 14 0.620 1.898 2.620 Vibration 15 0.621 1.894 2.582 Vibration 16 0.626 1.877 2.411 Vibration 17 0.631 1.860 2.277 Vibration 18 0.639 1.834 2.098 Vibration 19 0.651 1.798 1.892 Vibration 20 0.652 1.794 1.875 Vibration 21 0.671 1.738 1.631 Vibration 22 0.672 1.735 1.621 Vibration 23 0.677 1.720 1.565 Vibration 24 0.704 1.639 1.321 Vibration 25 0.713 1.614 1.257 Vibration 26 0.716 1.607 1.239 Vibration 27 0.740 1.540 1.092 Vibration 28 0.743 1.530 1.073 Vibration 29 0.755 1.500 1.015 Vibration 30 0.768 1.465 0.954 Vibration 31 0.780 1.433 0.902 Vibration 32 0.783 1.425 0.889 Vibration 33 0.791 1.406 0.860 Vibration 34 0.826 1.319 0.741 Vibration 35 0.838 1.289 0.704 Vibration 36 0.898 1.155 0.559 Vibration 37 0.899 1.153 0.557 Vibration 38 0.928 1.093 0.501 Vibration 39 0.940 1.068 0.480 Vibration 40 0.970 1.010 0.432 Vibration 41 0.977 0.995 0.421 Q Log10(Q) Ln(Q) Total Bot 0.392148-104 -104.406550 -240.404967 Total V=0 0.380289D+26 25.580114 58.900389 Vib (Bot) 0.198094-119 -119.703128 -275.626638 Vib (Bot) 1 0.919577D+01 0.963588 2.218743 Vib (Bot) 2 0.598337D+01 0.776946 1.788983 Vib (Bot) 3 0.527143D+01 0.721928 1.662301 Vib (Bot) 4 0.480059D+01 0.681295 1.568740 Vib (Bot) 5 0.352808D+01 0.547538 1.260753 Vib (Bot) 6 0.274316D+01 0.438252 1.009112 Vib (Bot) 7 0.236697D+01 0.374193 0.861612 Vib (Bot) 8 0.216306D+01 0.335068 0.771523 Vib (Bot) 9 0.198946D+01 0.298736 0.687864 Vib (Bot) 10 0.175515D+01 0.244315 0.562556 Vib (Bot) 11 0.160435D+01 0.205299 0.472718 Vib (Bot) 12 0.147899D+01 0.169965 0.391359 Vib (Bot) 13 0.138692D+01 0.142050 0.327083 Vib (Bot) 14 0.131357D+01 0.118452 0.272747 Vib (Bot) 15 0.128647D+01 0.109399 0.251900 Vib (Bot) 16 0.116939D+01 0.067959 0.156480 Vib (Bot) 17 0.108333D+01 0.034760 0.080037 Vib (Bot) 18 0.976884D+00 -0.010157 -0.023387 Vib (Bot) 19 0.863388D+00 -0.063794 -0.146891 Vib (Bot) 20 0.854319D+00 -0.068380 -0.157450 Vib (Bot) 21 0.732317D+00 -0.135301 -0.311541 Vib (Bot) 22 0.727656D+00 -0.138074 -0.317927 Vib (Bot) 23 0.701027D+00 -0.154265 -0.355209 Vib (Bot) 24 0.591959D+00 -0.227708 -0.524318 Vib (Bot) 25 0.565027D+00 -0.247931 -0.570882 Vib (Bot) 26 0.557132D+00 -0.254042 -0.584952 Vib (Bot) 27 0.496773D+00 -0.303842 -0.699623 Vib (Bot) 28 0.489132D+00 -0.310574 -0.715124 Vib (Bot) 29 0.466360D+00 -0.331279 -0.762798 Vib (Bot) 30 0.442363D+00 -0.354221 -0.815624 Vib (Bot) 31 0.421784D+00 -0.374909 -0.863261 Vib (Bot) 32 0.416795D+00 -0.380077 -0.875161 Vib (Bot) 33 0.405893D+00 -0.391589 -0.901667 Vib (Bot) 34 0.360133D+00 -0.443537 -1.021283 Vib (Bot) 35 0.346171D+00 -0.460709 -1.060823 Vib (Bot) 36 0.290834D+00 -0.536355 -1.235004 Vib (Bot) 37 0.290228D+00 -0.537261 -1.237090 Vib (Bot) 38 0.268861D+00 -0.570473 -1.313562 Vib (Bot) 39 0.260520D+00 -0.584159 -1.345076 Vib (Bot) 40 0.241962D+00 -0.616253 -1.418974 Vib (Bot) 41 0.237454D+00 -0.624420 -1.437780 Vib (V=0) 0.192104D+11 10.283536 23.678718 Vib (V=0) 1 0.970935D+01 0.987190 2.273089 Vib (V=0) 2 0.650422D+01 0.813195 1.872451 Vib (V=0) 3 0.579509D+01 0.763060 1.757010 Vib (V=0) 4 0.532656D+01 0.726447 1.672706 Vib (V=0) 5 0.406333D+01 0.608882 1.402003 Vib (V=0) 6 0.328836D+01 0.516979 1.190389 Vib (V=0) 7 0.291921D+01 0.465265 1.071312 Vib (V=0) 8 0.272010D+01 0.434584 1.000667 Vib (V=0) 9 0.255133D+01 0.406767 0.936615 Vib (V=0) 10 0.232498D+01 0.366420 0.843712 Vib (V=0) 11 0.218046D+01 0.338547 0.779534 Vib (V=0) 12 0.206122D+01 0.314124 0.723298 Vib (V=0) 13 0.197429D+01 0.295411 0.680210 Vib (V=0) 14 0.190551D+01 0.280011 0.644750 Vib (V=0) 15 0.188022D+01 0.274208 0.631387 Vib (V=0) 16 0.177180D+01 0.248414 0.571994 Vib (V=0) 17 0.169315D+01 0.228694 0.526588 Vib (V=0) 18 0.159741D+01 0.203416 0.468382 Vib (V=0) 19 0.149772D+01 0.175430 0.403942 Vib (V=0) 20 0.148988D+01 0.173151 0.398695 Vib (V=0) 21 0.138673D+01 0.141992 0.326948 Vib (V=0) 22 0.138288D+01 0.140786 0.324171 Vib (V=0) 23 0.136107D+01 0.133880 0.308270 Vib (V=0) 24 0.127486D+01 0.105464 0.242840 Vib (V=0) 25 0.125449D+01 0.098467 0.226729 Vib (V=0) 26 0.124860D+01 0.096422 0.222020 Vib (V=0) 27 0.120483D+01 0.080925 0.186337 Vib (V=0) 28 0.119946D+01 0.078987 0.181875 Vib (V=0) 29 0.118373D+01 0.073254 0.168673 Vib (V=0) 30 0.116760D+01 0.067293 0.154947 Vib (V=0) 31 0.115414D+01 0.062259 0.143357 Vib (V=0) 32 0.115094D+01 0.061051 0.140576 Vib (V=0) 33 0.114401D+01 0.058430 0.134540 Vib (V=0) 34 0.111619D+01 0.047740 0.109925 Vib (V=0) 35 0.110814D+01 0.044595 0.102683 Vib (V=0) 36 0.107843D+01 0.032793 0.075509 Vib (V=0) 37 0.107813D+01 0.032670 0.075226 Vib (V=0) 38 0.106770D+01 0.028450 0.065509 Vib (V=0) 39 0.106380D+01 0.026860 0.061848 Vib (V=0) 40 0.105547D+01 0.023445 0.053985 Vib (V=0) 41 0.105352D+01 0.022643 0.052137 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240008D+09 8.380226 19.296184 Rotational 0.824804D+07 6.916351 15.925486 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000865 -0.000005429 -0.000002928 2 8 0.000000363 -0.000001515 0.000005784 3 8 -0.000003068 0.000001276 -0.000004436 4 8 -0.000004448 -0.000002377 -0.000007518 5 7 0.000000202 0.000001686 -0.000000164 6 7 -0.000000239 -0.000004258 -0.000004296 7 6 -0.000000242 -0.000001292 -0.000001483 8 6 -0.000001538 0.000001122 -0.000002502 9 6 -0.000001503 0.000000290 -0.000002922 10 6 0.000000208 -0.000002891 -0.000002830 11 6 0.000001300 0.000004883 0.000001740 12 6 -0.000001338 -0.000000146 -0.000001907 13 6 -0.000000347 0.000002368 0.000002120 14 6 -0.000001148 0.000002151 -0.000000287 15 6 0.000000094 -0.000003326 -0.000005025 16 6 0.000000955 0.000003750 0.000003944 17 6 -0.000000234 0.000002826 -0.000000606 18 6 0.000000361 0.000004652 0.000003394 19 6 -0.000002178 0.000005413 0.000001315 20 1 0.000000054 -0.000001182 -0.000000407 21 1 -0.000000165 0.000000990 -0.000001600 22 1 -0.000000278 0.000000607 0.000000205 23 1 -0.000000895 0.000000467 -0.000001732 24 1 0.000001556 -0.000003663 -0.000000296 25 1 -0.000000120 -0.000001542 -0.000002766 26 1 0.000000450 0.000001680 0.000002119 27 1 -0.000000990 0.000001867 -0.000000713 28 1 0.000000173 0.000002559 0.000002149 29 1 0.000000145 0.000002780 0.000000675 30 8 -0.000003889 0.000002735 0.000008890 31 1 0.000007654 0.000001654 0.000000091 32 1 -0.000001951 0.000000478 -0.000001845 33 8 0.000003334 -0.000003874 0.000002710 34 11 0.000003572 -0.000003334 0.000005787 35 1 -0.000000504 -0.000001192 0.000001236 36 8 0.000002783 -0.000008188 0.000003300 37 1 0.000001614 -0.000002362 0.000000952 38 1 -0.000000603 0.000000336 -0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008890 RMS 0.000002794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 --- 0.00014 0.00034 0.00042 0.00060 0.00098 Eigenvalues --- 0.00151 0.00199 0.00244 0.00302 0.00321 Eigenvalues --- 0.00348 0.00378 0.00463 0.00519 0.00584 Eigenvalues --- 0.00639 0.00672 0.00787 0.00881 0.00993 Eigenvalues --- 0.01099 0.01228 0.01476 0.01535 0.01702 Eigenvalues --- 0.01886 0.01899 0.02121 0.02289 0.02426 Eigenvalues --- 0.02645 0.03336 0.03768 0.03951 0.04750 Eigenvalues --- 0.04863 0.05001 0.05226 0.05410 0.05471 Eigenvalues --- 0.05549 0.05637 0.05975 0.06293 0.06426 Eigenvalues --- 0.07277 0.07343 0.07429 0.08197 0.08610 Eigenvalues --- 0.08833 0.08975 0.09463 0.10238 0.11836 Eigenvalues --- 0.12325 0.14591 0.15020 0.15767 0.16175 Eigenvalues --- 0.16981 0.17394 0.19823 0.19919 0.21872 Eigenvalues --- 0.23109 0.24247 0.27164 0.28135 0.29065 Eigenvalues --- 0.29749 0.31685 0.32288 0.33250 0.36001 Eigenvalues --- 0.40728 0.45392 0.46861 0.56856 0.60544 Eigenvalues --- 0.63823 0.64278 0.66450 0.68195 0.71505 Eigenvalues --- 0.74285 0.79381 0.83070 0.86240 0.87386 Eigenvalues --- 0.88816 0.91012 0.91875 0.92417 0.93432 Eigenvalues --- 1.05689 1.07546 1.09415 1.12808 1.16829 Eigenvalues --- 1.19236 1.25014 1.30567 1.36691 1.55796 Eigenvalues --- 1.61358 1.68548 1.75730 Angle between quadratic step and forces= 85.51 degrees. Linear search not attempted -- first point. TrRot= -0.000017 0.000081 -0.000031 0.000013 -0.000016 0.000013 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.83385 0.00000 0.00000 -0.00002 -0.00006 1.83379 Y1 -1.66974 -0.00001 0.00000 0.00041 0.00054 -1.66919 Z1 3.95298 0.00000 0.00000 -0.00101 -0.00101 3.95197 X2 -1.64352 0.00000 0.00000 0.00074 0.00065 -1.64286 Y2 3.61020 0.00000 0.00000 -0.00049 -0.00045 3.60974 Z2 -1.19930 0.00001 0.00000 -0.00261 -0.00266 -1.20196 X3 -1.28558 0.00000 0.00000 -0.00039 -0.00028 -1.28586 Y3 -4.91631 0.00000 0.00000 -0.00010 -0.00005 -4.91636 Z3 0.08361 0.00000 0.00000 0.00037 0.00032 0.08393 X4 9.08845 0.00000 0.00000 0.00118 0.00126 9.08971 Y4 -3.49451 0.00000 0.00000 0.00244 0.00276 -3.49176 Z4 -0.07496 -0.00001 0.00000 0.00030 0.00041 -0.07455 X5 -0.80346 0.00000 0.00000 0.00020 0.00021 -0.80325 Y5 -0.61234 0.00000 0.00000 -0.00037 -0.00031 -0.61264 Z5 -0.46104 0.00000 0.00000 -0.00127 -0.00131 -0.46235 X6 5.36266 0.00000 0.00000 0.00061 0.00063 5.36329 Y6 -2.63469 0.00000 0.00000 0.00133 0.00155 -2.63314 Z6 1.79368 0.00000 0.00000 -0.00037 -0.00031 1.79337 X7 1.92311 0.00000 0.00000 0.00019 0.00019 1.92330 Y7 -0.51840 0.00000 0.00000 -0.00048 -0.00035 -0.51875 Z7 -0.45585 0.00000 0.00000 -0.00128 -0.00128 -0.45713 X8 3.10281 0.00000 0.00000 0.00042 0.00049 3.10329 Y8 -1.61598 0.00000 0.00000 -0.00119 -0.00102 -1.61701 Z8 -2.84604 0.00000 0.00000 -0.00081 -0.00079 -2.84684 X9 5.96604 0.00000 0.00000 0.00037 0.00043 5.96646 Y9 -1.41136 0.00000 0.00000 -0.00034 -0.00011 -1.41147 Z9 -2.64149 0.00000 0.00000 -0.00091 -0.00085 -2.64234 X10 2.95714 0.00000 0.00000 0.00021 0.00021 2.95734 Y10 -1.67384 0.00000 0.00000 0.00041 0.00057 -1.67327 Z10 1.94547 0.00000 0.00000 -0.00088 -0.00086 1.94461 X11 -2.35662 0.00000 0.00000 0.00045 0.00041 -2.35621 Y11 1.46552 0.00000 0.00000 -0.00021 -0.00019 1.46533 Z11 -0.83718 0.00000 0.00000 -0.00156 -0.00162 -0.83881 X12 -2.19793 0.00000 0.00000 -0.00009 -0.00003 -2.19796 Y12 -2.85137 0.00000 0.00000 -0.00003 0.00000 -2.85138 Z12 -0.18999 0.00000 0.00000 -0.00005 -0.00011 -0.19010 X13 -4.99139 0.00000 0.00000 0.00033 0.00031 -4.99108 Y13 0.50305 0.00000 0.00000 0.00032 0.00027 0.50332 Z13 -0.71924 0.00000 0.00000 -0.00028 -0.00038 -0.71962 X14 -4.89918 0.00000 0.00000 -0.00001 0.00003 -4.89915 Y14 -2.08998 0.00000 0.00000 0.00044 0.00040 -2.08959 Z14 -0.32856 0.00000 0.00000 0.00065 0.00054 -0.32801 X15 6.99049 0.00000 0.00000 0.00075 0.00081 6.99130 Y15 -2.61974 0.00000 0.00000 0.00127 0.00153 -2.61821 Z15 -0.28252 -0.00001 0.00000 -0.00025 -0.00017 -0.28269 X16 -7.25635 0.00000 0.00000 0.00050 0.00045 -7.25590 Y16 1.77820 0.00000 0.00000 0.00069 0.00059 1.77879 Z16 -0.93507 0.00000 0.00000 0.00017 0.00002 -0.93505 X17 -7.06896 0.00000 0.00000 -0.00022 -0.00014 -7.06910 Y17 -3.52317 0.00000 0.00000 0.00096 0.00086 -3.52231 Z17 -0.13691 0.00000 0.00000 0.00212 0.00198 -0.13493 X18 -9.46456 0.00000 0.00000 0.00030 0.00028 -9.46428 Y18 0.34882 0.00000 0.00000 0.00122 0.00105 0.34988 Z18 -0.73925 0.00000 0.00000 0.00165 0.00147 -0.73778 X19 -9.37226 0.00000 0.00000 -0.00006 -0.00001 -9.37227 Y19 -2.25437 0.00001 0.00000 0.00135 0.00119 -2.25317 Z19 -0.34807 0.00000 0.00000 0.00263 0.00245 -0.34562 X20 2.54431 0.00000 0.00000 0.00005 0.00000 2.54431 Y20 1.48511 0.00000 0.00000 -0.00043 -0.00028 1.48483 Z20 -0.28959 0.00000 0.00000 -0.00162 -0.00161 -0.29120 X21 2.51518 0.00000 0.00000 0.00094 0.00106 2.51624 Y21 -3.57763 0.00000 0.00000 -0.00146 -0.00131 -3.57894 Z21 -3.11428 0.00000 0.00000 0.00004 0.00005 -3.11423 X22 2.46008 0.00000 0.00000 0.00007 0.00014 2.46022 Y22 -0.49679 0.00000 0.00000 -0.00216 -0.00202 -0.49880 Z22 -4.45058 0.00000 0.00000 -0.00135 -0.00134 -4.45192 X23 6.93258 0.00000 0.00000 0.00058 0.00069 6.93327 Y23 -2.25343 0.00000 0.00000 -0.00102 -0.00076 -2.25419 Z23 -4.25166 0.00000 0.00000 -0.00043 -0.00035 -4.25201 X24 6.48101 0.00000 0.00000 -0.00007 -0.00006 6.48095 Y24 0.59345 0.00000 0.00000 -0.00020 0.00005 0.59350 Z24 -2.56082 0.00000 0.00000 -0.00210 -0.00203 -2.56285 X25 6.08849 0.00000 0.00000 0.00079 0.00080 6.08930 Y25 -3.33474 0.00000 0.00000 0.00222 0.00246 -3.33227 Z25 3.42077 0.00000 0.00000 -0.00007 0.00000 3.42077 X26 -7.31600 0.00000 0.00000 0.00079 0.00069 -7.31531 Y26 3.80068 0.00000 0.00000 0.00059 0.00048 3.80116 Z26 -1.24097 0.00000 0.00000 -0.00058 -0.00072 -1.24169 X27 -6.98712 0.00000 0.00000 -0.00051 -0.00039 -6.98750 Y27 -5.54542 0.00000 0.00000 0.00107 0.00097 -5.54445 Z27 0.16582 0.00000 0.00000 0.00289 0.00275 0.16857 X28 -11.28306 0.00000 0.00000 0.00042 0.00038 -11.28268 Y28 1.27561 0.00000 0.00000 0.00153 0.00132 1.27692 Z28 -0.89510 0.00000 0.00000 0.00208 0.00188 -0.89323 X29 -11.12071 0.00000 0.00000 -0.00021 -0.00013 -11.12084 Y29 -3.30944 0.00000 0.00000 0.00177 0.00156 -3.30788 Z29 -0.20614 0.00000 0.00000 0.00382 0.00362 -0.20252 X30 3.19042 0.00000 0.00000 0.00369 0.00362 3.19404 Y30 4.48513 0.00000 0.00000 -0.00010 0.00007 4.48519 Z30 -4.34999 0.00001 0.00000 0.00092 0.00094 -4.34904 X31 1.42241 0.00001 0.00000 0.00340 0.00334 1.42575 Y31 4.25534 0.00000 0.00000 -0.00080 -0.00068 4.25466 Z31 -4.01233 0.00000 0.00000 -0.00112 -0.00113 -4.01346 X32 3.91256 0.00000 0.00000 0.00167 0.00157 3.91414 Y32 4.49993 0.00000 0.00000 0.00008 0.00027 4.50019 Z32 -2.59137 0.00000 0.00000 0.00177 0.00180 -2.58957 X33 4.53395 0.00000 0.00000 -0.00116 -0.00130 4.53266 Y33 4.42097 0.00000 0.00000 -0.00032 -0.00012 4.42085 Z33 0.35854 0.00000 0.00000 0.00221 0.00225 0.36079 X34 1.05146 0.00000 0.00000 -0.00237 -0.00257 1.04889 Y34 5.78354 0.00000 0.00000 -0.00153 -0.00142 5.78212 Z34 2.12727 0.00001 0.00000 0.00094 0.00092 2.12819 X35 6.15967 0.00000 0.00000 -0.00161 -0.00174 6.15793 Y35 3.80452 0.00000 0.00000 -0.00082 -0.00058 3.80394 Z35 0.85036 0.00000 0.00000 0.00309 0.00316 0.85351 X36 -0.99723 0.00000 0.00000 -0.00447 -0.00463 -1.00186 Y36 2.71287 -0.00001 0.00000 -0.00268 -0.00263 2.71024 Z36 4.75189 0.00000 0.00000 -0.00156 -0.00161 4.75028 X37 -2.78990 0.00000 0.00000 -0.00424 -0.00440 -2.79430 Y37 2.45805 0.00000 0.00000 -0.00435 -0.00434 2.45371 Z37 4.76500 0.00000 0.00000 -0.00266 -0.00274 4.76227 X38 -0.25683 0.00000 0.00000 -0.00278 -0.00289 -0.25972 Y38 1.04189 0.00000 0.00000 -0.00193 -0.00186 1.04003 Z38 4.58846 0.00000 0.00000 -0.00162 -0.00166 4.58680 Item Value Threshold Converged? 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THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 0 days 15 hours 38 minutes 4.7 seconds. File lengths (MBytes): RWF= 1135 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 11 13:26:33 2012.