Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4064. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 26-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\ internal-diels-alder-p1(EXO)_(frequency).chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full --------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5,98=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=3,18=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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.54077 -0.12891 1.71648 C 0.33458 0.95932 0.71402 C -0.40199 -1.45735 -0.05644 C 0.17094 -1.36258 1.3351 H -0.67657 -2.48062 -0.38067 H 0.65639 1.95294 1.07396 O 0.61257 -1.06725 -1.01099 S 1.36938 0.43173 -0.76548 O 2.73412 0.27005 -0.28356 H 0.27644 -2.26261 1.92254 H 1.00157 0.12036 2.66531 C -1.52663 -0.42805 -0.18602 C -1.0705 0.94003 0.17025 C -2.75969 -0.76094 -0.5675 H -3.57038 -0.0506 -0.65701 H -3.05238 -1.77071 -0.82082 C -1.79846 2.05032 0.02164 H -1.44964 3.03577 0.29211 H -2.80322 2.05449 -0.37647 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 6 0 0.540769 -0.128908 1.716482 2 6 0 0.334584 0.959321 0.714015 3 6 0 -0.401987 -1.457350 -0.056438 4 6 0 0.170944 -1.362581 1.335095 5 1 0 -0.676574 -2.480617 -0.380673 6 1 0 0.656389 1.952942 1.073962 7 8 0 0.612566 -1.067251 -1.010988 8 16 0 1.369383 0.431725 -0.765484 9 8 0 2.734119 0.270045 -0.283555 10 1 0 0.276440 -2.262606 1.922536 11 1 0 1.001567 0.120355 2.665310 12 6 0 -1.526634 -0.428052 -0.186018 13 6 0 -1.070500 0.940031 0.170251 14 6 0 -2.759689 -0.760941 -0.567503 15 1 0 -3.570376 -0.050595 -0.657014 16 1 0 -3.052379 -1.770708 -0.820817 17 6 0 -1.798457 2.050316 0.021639 18 1 0 -1.449640 3.035774 0.292109 19 1 0 -2.803222 2.054490 -0.376470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493886 0.000000 3 C 2.407653 2.641294 0.000000 4 C 1.343196 2.409097 1.507845 0.000000 5 H 3.377946 3.748861 1.107972 2.216337 0.000000 6 H 2.181811 1.104719 3.745405 3.361033 4.852752 7 O 2.885262 2.675800 1.446603 2.405484 2.014146 8 S 2.676017 1.880979 2.684977 3.011349 3.579910 9 O 2.995012 2.688497 3.587567 3.443162 4.382739 10 H 2.159860 3.441616 2.241660 1.079936 2.502106 11 H 1.083855 2.226271 3.444855 2.158357 4.342721 12 C 2.825447 2.489778 1.530058 2.463514 2.230138 13 C 2.475813 1.506756 2.499146 2.863576 3.487051 14 C 4.063136 3.765118 2.510962 3.545484 2.707685 15 H 4.747750 4.260090 3.518287 4.437035 3.788860 16 H 4.695115 4.613056 2.776157 3.899274 2.518362 17 C 3.618493 2.493896 3.776234 4.153501 4.685065 18 H 4.000722 2.770039 4.626794 4.802045 5.610779 19 H 4.508875 3.497768 4.266306 4.842674 5.008976 6 7 8 9 10 6 H 0.000000 7 O 3.670218 0.000000 8 S 2.491189 1.697048 0.000000 9 O 2.998659 2.611227 1.456331 0.000000 10 H 4.316860 3.185501 3.959722 4.161892 0.000000 11 H 2.451512 3.882898 3.464475 3.423441 2.599236 12 C 3.467315 2.380195 3.076022 4.318665 3.326058 13 C 2.196549 2.873537 2.662143 3.889723 3.891225 14 C 4.661454 3.415056 4.302428 5.596917 4.203971 15 H 4.987583 4.319247 4.964435 6.323681 5.132744 16 H 5.586655 3.736688 4.940218 6.159292 4.341542 17 C 2.672664 4.074135 3.643434 4.879216 5.149748 18 H 2.493828 4.773423 3.980762 5.048216 5.806072 19 H 3.752729 4.670705 4.493922 5.818507 5.779884 11 12 13 14 15 11 H 0.000000 12 C 3.850016 0.000000 13 C 3.345243 1.485475 0.000000 14 C 5.037341 1.332956 2.508176 0.000000 15 H 5.654178 2.131007 2.813376 1.081581 0.000000 16 H 5.671303 2.129223 3.501166 1.081418 1.803868 17 C 4.307422 2.501863 1.335942 3.028898 2.830917 18 H 4.487780 3.497517 2.133245 4.107336 3.863163 19 H 5.241157 2.798029 2.131490 2.822240 2.258011 16 17 18 19 16 H 0.000000 17 C 4.108805 0.000000 18 H 5.187451 1.079794 0.000000 19 H 3.858972 1.080769 1.800583 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.540769 -0.128908 1.716482 2 6 0 0.334584 0.959321 0.714015 3 6 0 -0.401987 -1.457350 -0.056438 4 6 0 0.170944 -1.362581 1.335095 5 1 0 -0.676574 -2.480617 -0.380673 6 1 0 0.656389 1.952942 1.073962 7 8 0 0.612566 -1.067251 -1.010988 8 16 0 1.369383 0.431725 -0.765484 9 8 0 2.734119 0.270045 -0.283555 10 1 0 0.276440 -2.262606 1.922536 11 1 0 1.001567 0.120355 2.665310 12 6 0 -1.526634 -0.428052 -0.186018 13 6 0 -1.070500 0.940031 0.170251 14 6 0 -2.759689 -0.760941 -0.567503 15 1 0 -3.570376 -0.050595 -0.657014 16 1 0 -3.052379 -1.770708 -0.820817 17 6 0 -1.798457 2.050316 0.021639 18 1 0 -1.449640 3.035774 0.292109 19 1 0 -2.803222 2.054490 -0.376470 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651670 0.9800059 0.8637514 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.021905472588 -0.243600834136 3.243681042347 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.632272196052 1.812853927951 1.349292955091 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.759645063009 -2.753992478843 -0.106652213169 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.323037611860 -2.574904973557 2.522964061704 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -1.278539204434 -4.687686893337 -0.719367565865 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 1.240395428576 3.690525525581 2.029494207445 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O7 Shell 7 SP 6 bf 19 - 22 1.157582220654 -2.016812116656 -1.910490293315 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S8 Shell 8 SPD 6 bf 23 - 31 2.587758954125 0.815842068365 -1.446554968787 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O9 Shell 9 SP 6 bf 32 - 35 5.166736251755 0.510311264867 -0.535841143291 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 36 - 36 0.522396237575 -4.275705727212 3.633066670933 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 37 - 37 1.892687473678 0.227438010656 5.036706109561 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 38 - 41 -2.884919977926 -0.808901246682 -0.351522925468 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 42 - 45 -2.022951755984 1.776400989702 0.321727914169 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 -5.215056206010 -1.437970395646 -1.072425099272 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 -6.747032676746 -0.095611065952 -1.241576375153 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -5.768160060783 -3.346153508907 -1.551119184898 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 -3.398591218229 3.874535506389 0.040891934109 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -2.739422702700 5.736781271925 0.552006161270 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -5.297321896498 3.882423136637 -0.711425046928 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2200362937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340879992829E-01 A.U. after 20 cycles NFock= 19 Conv=0.51D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.16D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17481 -1.11394 -1.04099 -1.01042 -0.99283 Alpha occ. eigenvalues -- -0.90433 -0.86731 -0.80175 -0.78427 -0.71283 Alpha occ. eigenvalues -- -0.64619 -0.64048 -0.61297 -0.60072 -0.56065 Alpha occ. eigenvalues -- -0.54965 -0.53121 -0.52523 -0.50995 -0.48438 Alpha occ. eigenvalues -- -0.47773 -0.47413 -0.45597 -0.43655 -0.41081 Alpha occ. eigenvalues -- -0.40025 -0.38627 -0.36633 -0.32437 Alpha virt. eigenvalues -- -0.01177 -0.00285 0.01382 0.03073 0.04615 Alpha virt. eigenvalues -- 0.05557 0.11179 0.11455 0.12668 0.13097 Alpha virt. eigenvalues -- 0.13533 0.14638 0.18445 0.18838 0.19455 Alpha virt. eigenvalues -- 0.19809 0.20259 0.20495 0.20582 0.20897 Alpha virt. eigenvalues -- 0.21124 0.21382 0.21589 0.21767 0.22625 Alpha virt. eigenvalues -- 0.22675 0.23115 0.26571 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17481 -1.11394 -1.04099 -1.01042 -0.99283 1 1 C 1S 0.21971 -0.17923 -0.07512 0.44151 -0.09897 2 1PX -0.02097 0.05277 0.02046 -0.02671 0.01940 3 1PY -0.00459 0.03892 -0.05323 -0.04919 0.12494 4 1PZ -0.10011 0.05914 0.01428 -0.05548 -0.00800 5 2 C 1S 0.28225 -0.14388 -0.20814 0.25184 0.20656 6 1PX 0.01907 0.09727 0.08571 0.03626 -0.06449 7 1PY -0.08802 0.05445 -0.02947 -0.08468 0.06843 8 1PZ -0.04893 -0.01651 0.00569 0.09618 -0.06257 9 3 C 1S 0.22268 -0.32578 0.17605 -0.07224 -0.27412 10 1PX 0.05909 -0.01484 0.15985 0.05475 0.11658 11 1PY 0.08886 -0.08001 0.00118 -0.02299 0.02598 12 1PZ 0.00396 0.00114 -0.10523 0.16045 -0.10193 13 4 C 1S 0.19179 -0.22672 0.03506 0.32571 -0.27020 14 1PX 0.00323 0.02632 0.00757 0.05053 0.03514 15 1PY 0.08146 -0.06169 -0.03505 0.13568 -0.00521 16 1PZ -0.05920 0.06790 -0.05444 0.06020 0.03381 17 5 H 1S 0.05725 -0.10950 0.06966 -0.05328 -0.13528 18 6 H 1S 0.08820 -0.03355 -0.09775 0.09580 0.10458 19 7 O 1S 0.30175 -0.20422 0.59895 -0.29496 0.33240 20 1PX -0.00401 0.12762 -0.06047 0.04014 0.06343 21 1PY 0.10037 0.02796 0.02197 -0.01398 0.10100 22 1PZ 0.11702 -0.09065 0.11234 -0.01403 -0.01488 23 8 S 1S 0.52272 0.27352 0.01955 -0.04699 0.11104 24 1PX 0.08342 0.28339 -0.07697 -0.04385 -0.16381 25 1PY -0.10790 -0.00370 -0.14163 0.07031 -0.05679 26 1PZ 0.16688 0.05748 -0.05591 0.06091 -0.00886 27 1D 0 -0.02314 -0.02159 -0.00836 0.01752 -0.00100 28 1D+1 0.01774 0.03897 0.00029 -0.01642 -0.01567 29 1D-1 0.00382 0.00043 -0.00071 0.00049 0.01261 30 1D+2 0.03956 0.04545 -0.02100 -0.00595 -0.02503 31 1D-2 0.00320 -0.01227 0.02175 -0.00746 0.01318 32 9 O 1S 0.39419 0.49869 -0.10812 -0.10947 -0.21254 33 1PX -0.22872 -0.20489 0.02709 0.02807 0.02794 34 1PY 0.01136 0.02747 -0.02795 0.00667 -0.01513 35 1PZ -0.05406 -0.07621 0.00410 0.02952 0.01725 36 10 H 1S 0.04646 -0.06485 0.01618 0.11334 -0.11168 37 11 H 1S 0.05919 -0.04575 -0.03109 0.16772 -0.03091 38 12 C 1S 0.15915 -0.29669 -0.21379 -0.32512 -0.26892 39 1PX 0.07401 -0.06132 0.08510 0.13128 0.07647 40 1PY 0.00919 0.00199 -0.11427 0.01254 0.17313 41 1PZ 0.01949 -0.01737 -0.01848 0.06982 0.02006 42 13 C 1S 0.18033 -0.25081 -0.39756 -0.11041 0.27671 43 1PX 0.06383 -0.00893 0.05182 0.14812 0.02937 44 1PY -0.04677 0.06066 -0.05811 0.01192 0.18084 45 1PZ 0.00784 0.00088 0.00244 0.08058 0.01146 46 14 C 1S 0.04091 -0.13485 -0.18237 -0.35910 -0.30159 47 1PX 0.03464 -0.07585 -0.05071 -0.09907 -0.09136 48 1PY 0.00744 -0.01697 -0.05135 -0.03614 0.02269 49 1PZ 0.00992 -0.02296 -0.02729 -0.02392 -0.02794 50 15 H 1S 0.01162 -0.04424 -0.08574 -0.14372 -0.09400 51 16 H 1S 0.01300 -0.04652 -0.05225 -0.13487 -0.13530 52 17 C 1S 0.05278 -0.11027 -0.32603 -0.15190 0.31601 53 1PX 0.02875 -0.03197 -0.06463 0.01051 0.08160 54 1PY -0.03307 0.05991 0.10818 0.05682 -0.05430 55 1PZ 0.00518 -0.00541 -0.01445 0.01592 0.01916 56 18 H 1S 0.01854 -0.03357 -0.11813 -0.04133 0.13782 57 19 H 1S 0.01403 -0.03962 -0.12366 -0.08250 0.10196 6 7 8 9 10 O O O O O Eigenvalues -- -0.90433 -0.86731 -0.80175 -0.78427 -0.71283 1 1 C 1S -0.10876 0.31944 -0.17922 0.16336 -0.22794 2 1PX -0.03161 0.02410 -0.05199 -0.03128 -0.09241 3 1PY -0.16082 -0.17535 -0.23445 -0.00489 -0.12039 4 1PZ 0.02967 0.09905 -0.03064 0.06465 -0.08717 5 2 C 1S -0.27632 -0.22381 -0.27453 -0.11352 0.12889 6 1PX -0.08630 0.05702 -0.04147 -0.16747 -0.20618 7 1PY 0.04267 -0.05878 -0.09499 -0.10503 0.14119 8 1PZ -0.00693 0.11270 -0.21505 0.10611 -0.12242 9 3 C 1S 0.29284 -0.28838 -0.08178 -0.18987 -0.09896 10 1PX 0.07883 0.10309 -0.06630 -0.00962 0.18832 11 1PY -0.08128 -0.01630 0.10044 0.16940 -0.10965 12 1PZ 0.05281 0.04195 0.22044 -0.08876 0.13355 13 4 C 1S 0.24723 0.24712 0.21690 -0.10039 0.25165 14 1PX -0.04014 0.11779 -0.02924 0.04020 -0.01298 15 1PY -0.08998 0.09993 -0.04778 0.15590 -0.19332 16 1PZ -0.07419 0.19270 0.01242 0.11021 0.00808 17 5 H 1S 0.14708 -0.13478 -0.11536 -0.16344 -0.03242 18 6 H 1S -0.11349 -0.09679 -0.22206 -0.11556 0.07218 19 7 O 1S -0.02180 0.25521 -0.15822 0.17962 0.10760 20 1PX -0.11524 0.15460 0.21132 -0.02724 0.07181 21 1PY -0.16604 0.06511 0.29358 -0.03994 -0.08593 22 1PZ 0.07854 -0.06865 -0.03633 -0.06888 -0.00430 23 8 S 1S -0.20613 -0.03162 0.33954 -0.31827 -0.13040 24 1PX 0.16886 0.03473 -0.10911 0.10069 0.00104 25 1PY 0.01831 -0.13255 -0.11635 -0.06671 0.01448 26 1PZ -0.03865 -0.08181 -0.07739 -0.07588 -0.00498 27 1D 0 -0.01038 -0.01008 -0.01470 -0.01362 -0.00691 28 1D+1 0.02122 0.01484 -0.00219 0.01822 -0.00639 29 1D-1 -0.01634 0.00046 0.00569 -0.00818 0.00365 30 1D+2 0.02557 -0.01897 -0.02348 0.01418 0.00061 31 1D-2 -0.01064 0.01613 0.02073 0.00411 -0.00953 32 9 O 1S 0.27960 0.00287 -0.28185 0.32006 0.14416 33 1PX 0.01299 0.00863 -0.09002 0.11352 0.08425 34 1PY 0.00532 -0.03293 -0.03120 -0.02782 -0.00532 35 1PZ -0.02133 -0.01563 -0.04915 0.00221 0.01452 36 10 H 1S 0.12944 0.13173 0.12299 -0.08526 0.21846 37 11 H 1S -0.06129 0.17642 -0.14321 0.09828 -0.19453 38 12 C 1S -0.12500 -0.10446 0.13851 0.22610 -0.20160 39 1PX 0.15777 -0.24769 0.08043 0.08808 -0.09505 40 1PY 0.01059 0.03848 0.12842 0.22696 0.13851 41 1PZ 0.05322 -0.05054 0.06759 0.05702 0.02954 42 13 C 1S 0.11746 -0.10162 0.10388 0.23483 0.22378 43 1PX -0.14656 -0.18740 -0.07815 -0.05673 0.16084 44 1PY 0.16517 0.12682 -0.14428 -0.24253 0.06166 45 1PZ -0.02595 -0.02688 -0.09050 -0.01015 0.07168 46 14 C 1S -0.31408 0.27786 -0.15238 -0.18040 0.19338 47 1PX -0.02445 -0.06893 0.06557 0.11180 -0.22107 48 1PY -0.00472 0.03313 0.06317 0.10645 -0.00397 49 1PZ -0.00506 -0.01055 0.03672 0.04615 -0.04596 50 15 H 1S -0.13023 0.17297 -0.07896 -0.10104 0.18430 51 16 H 1S -0.13684 0.12206 -0.12048 -0.16574 0.14043 52 17 C 1S 0.37969 0.24382 -0.05561 -0.21318 -0.22147 53 1PX 0.01248 -0.06668 -0.01654 0.02781 0.19149 54 1PY -0.01922 0.01919 -0.07775 -0.16704 -0.16843 55 1PZ 0.00498 -0.01475 -0.02989 0.00409 0.05569 56 18 H 1S 0.16833 0.10821 -0.07537 -0.18213 -0.15604 57 19 H 1S 0.16301 0.15460 -0.01631 -0.12141 -0.21808 11 12 13 14 15 O O O O O Eigenvalues -- -0.64619 -0.64048 -0.61297 -0.60072 -0.56065 1 1 C 1S 0.00900 -0.06724 -0.14916 0.06439 0.01161 2 1PX 0.06422 -0.16354 0.00837 0.01533 -0.09714 3 1PY 0.02414 0.03284 0.06335 0.32738 -0.13314 4 1PZ 0.28174 -0.16052 -0.17311 -0.02101 -0.27057 5 2 C 1S 0.04940 0.08068 0.19591 -0.00071 -0.02599 6 1PX -0.01603 -0.17567 0.24402 0.01921 0.00406 7 1PY 0.29219 -0.02263 0.11261 -0.09296 -0.05150 8 1PZ 0.05012 0.10064 0.06299 0.31680 0.05824 9 3 C 1S -0.00126 -0.01556 -0.11507 0.14893 -0.06313 10 1PX -0.25015 -0.19361 0.13714 0.00322 0.13988 11 1PY -0.17599 0.15798 0.02692 -0.27383 -0.03261 12 1PZ -0.03751 0.22202 0.12673 0.24203 0.03649 13 4 C 1S 0.08081 0.02120 0.14412 -0.08269 0.01876 14 1PX -0.01908 -0.14117 -0.00200 -0.15211 0.05471 15 1PY -0.25511 0.08230 -0.20278 -0.09654 0.26869 16 1PZ 0.24337 -0.09899 -0.04213 -0.27691 -0.13488 17 5 H 1S 0.15529 -0.11030 -0.12840 0.19700 -0.04784 18 6 H 1S 0.19895 0.01723 0.22278 0.00917 -0.03236 19 7 O 1S 0.14384 0.06250 0.09021 0.00945 0.03564 20 1PX 0.12907 0.23503 0.06275 0.33729 0.08863 21 1PY 0.02818 0.27167 -0.08182 0.01520 -0.22031 22 1PZ -0.26957 -0.14018 0.02530 -0.01774 0.09466 23 8 S 1S 0.06054 -0.17648 -0.11808 -0.01138 -0.01944 24 1PX 0.04081 -0.05592 -0.04492 0.10715 0.14857 25 1PY -0.01354 -0.23140 0.05805 -0.23110 0.01219 26 1PZ -0.13333 -0.12976 0.13747 -0.10448 0.06186 27 1D 0 -0.01127 -0.02148 0.02217 -0.01228 0.00329 28 1D+1 0.01378 0.00061 -0.01153 0.01215 0.00841 29 1D-1 0.02066 0.01057 0.01217 -0.00750 -0.01561 30 1D+2 -0.00896 -0.03300 -0.02009 -0.02767 0.01299 31 1D-2 -0.00077 0.02298 -0.00266 -0.00113 -0.01945 32 9 O 1S -0.03698 0.23005 0.08739 -0.08812 -0.15145 33 1PX -0.01605 0.20705 0.08559 -0.06675 -0.18660 34 1PY 0.00531 -0.13544 0.02587 -0.13330 0.02449 35 1PZ -0.07668 0.00788 0.12803 -0.09287 -0.04968 36 10 H 1S 0.25731 -0.07535 0.16991 -0.09537 -0.19149 37 11 H 1S 0.18448 -0.16356 -0.16253 0.07927 -0.21224 38 12 C 1S 0.14630 0.03720 0.15418 -0.07476 0.02429 39 1PX -0.08618 0.07295 -0.19194 -0.06712 -0.32714 40 1PY -0.15603 -0.23893 0.13185 0.10522 -0.12297 41 1PZ -0.03776 0.07748 -0.00125 0.14011 -0.04674 42 13 C 1S 0.03332 -0.10642 -0.17826 0.05550 -0.01192 43 1PX 0.01981 0.18507 -0.07129 -0.20626 -0.07833 44 1PY 0.11675 0.02034 -0.18747 -0.01621 0.23551 45 1PZ 0.02937 0.15167 -0.04172 0.07823 0.08300 46 14 C 1S -0.10069 0.01945 -0.06212 -0.01606 0.00050 47 1PX 0.30206 0.03520 0.20739 -0.11173 0.36051 48 1PY -0.06342 -0.17997 0.28946 0.10630 -0.01693 49 1PZ 0.07484 0.02284 0.11629 0.05769 0.12399 50 15 H 1S -0.22996 -0.08178 -0.01223 0.09281 -0.21514 51 16 H 1S -0.07556 0.10232 -0.26632 -0.05665 -0.08302 52 17 C 1S -0.04495 0.08490 0.02512 -0.02956 -0.00250 53 1PX 0.16134 0.00327 -0.26623 -0.08143 0.26329 54 1PY -0.03421 0.27762 0.13798 -0.23099 -0.07114 55 1PZ 0.06170 0.07001 -0.08259 0.01783 0.14015 56 18 H 1S 0.00302 0.21483 0.03471 -0.16855 0.03149 57 19 H 1S -0.13953 0.02450 0.19697 0.03124 -0.21425 16 17 18 19 20 O O O O O Eigenvalues -- -0.54965 -0.53121 -0.52523 -0.50995 -0.48438 1 1 C 1S 0.00374 -0.02064 -0.05602 0.03250 0.01588 2 1PX 0.19472 0.07487 -0.08541 -0.09181 0.08916 3 1PY 0.02238 0.06078 -0.05555 -0.23794 0.07859 4 1PZ 0.07308 0.26067 -0.03340 -0.01414 0.06835 5 2 C 1S -0.04101 -0.09114 0.00853 -0.00473 -0.10056 6 1PX 0.23278 -0.07807 0.15554 0.06483 0.21636 7 1PY 0.07102 0.25015 0.30680 0.21317 -0.09248 8 1PZ -0.05086 0.11543 0.20101 -0.06982 -0.07485 9 3 C 1S 0.04480 0.05505 -0.00855 0.11898 0.00549 10 1PX 0.07218 0.19133 -0.02738 -0.14932 -0.07515 11 1PY 0.10119 0.27170 0.32597 -0.07989 0.03154 12 1PZ 0.06571 0.09095 0.09255 -0.00027 0.24273 13 4 C 1S -0.01418 -0.00072 0.08147 0.00281 0.00250 14 1PX 0.06803 -0.04613 -0.08789 -0.03924 -0.12836 15 1PY -0.05090 -0.07564 0.09105 0.33321 -0.02271 16 1PZ -0.11629 -0.12077 -0.03703 -0.04110 -0.16401 17 5 H 1S -0.07087 -0.21949 -0.24147 0.13870 -0.06067 18 6 H 1S 0.05568 0.13258 0.27561 0.13321 -0.07741 19 7 O 1S -0.14130 -0.10401 0.07252 0.01420 0.17955 20 1PX 0.02408 -0.06355 -0.10260 -0.06198 0.12403 21 1PY 0.28701 0.08381 0.01622 0.15728 -0.11543 22 1PZ 0.27879 0.33626 -0.06508 -0.22205 -0.26221 23 8 S 1S -0.06227 -0.00932 -0.01789 0.09103 0.01120 24 1PX -0.25403 0.12865 0.16157 -0.10819 -0.05422 25 1PY -0.15025 -0.07962 0.11301 0.08598 0.26354 26 1PZ 0.15313 -0.09477 -0.09829 -0.16696 0.15230 27 1D 0 0.01593 -0.04263 -0.01989 -0.00322 0.04312 28 1D+1 -0.01131 0.01465 0.02286 -0.01952 0.03168 29 1D-1 0.00054 -0.02156 0.01185 0.02813 0.03542 30 1D+2 -0.06878 0.01421 0.02658 -0.01620 -0.02199 31 1D-2 0.02308 0.01087 0.02608 0.02585 0.05594 32 9 O 1S 0.21681 -0.09496 -0.10099 0.11034 0.02544 33 1PX 0.24835 -0.11774 -0.11092 0.22960 0.01768 34 1PY -0.16230 -0.03448 0.17946 0.08193 0.41725 35 1PZ 0.30439 -0.17627 -0.17143 -0.06574 0.31754 36 10 H 1S -0.01809 -0.00745 -0.03173 -0.22363 -0.06274 37 11 H 1S 0.11293 0.19152 -0.08785 -0.06147 0.10242 38 12 C 1S -0.02436 0.07098 0.01663 -0.04707 0.04948 39 1PX -0.04782 0.02478 0.18463 -0.02941 0.08285 40 1PY -0.09349 0.04165 -0.09298 -0.07181 0.05451 41 1PZ -0.10573 0.04058 0.07934 -0.04396 0.19935 42 13 C 1S -0.00612 -0.03104 -0.02984 -0.07501 0.01062 43 1PX -0.16492 0.03406 -0.21728 -0.00923 -0.14999 44 1PY 0.24054 -0.01972 0.06194 0.15942 -0.05087 45 1PZ -0.15037 0.07484 -0.00558 -0.05568 -0.04953 46 14 C 1S -0.00016 0.03813 -0.01380 -0.00883 -0.00256 47 1PX 0.11662 -0.07848 -0.09210 -0.10872 -0.14012 48 1PY -0.09870 0.24045 -0.25007 0.43793 -0.05476 49 1PZ -0.02888 0.03826 -0.04078 0.03200 0.07369 50 15 H 1S -0.10717 0.16087 -0.06093 0.26497 0.03521 51 16 H 1S 0.04279 -0.13685 0.18043 -0.28833 0.05396 52 17 C 1S 0.00180 -0.02920 0.00651 -0.02506 0.01517 53 1PX 0.15911 0.23014 -0.15451 0.06293 0.24581 54 1PY -0.27221 0.24372 -0.29359 -0.08481 0.10705 55 1PZ -0.03789 0.16310 -0.05727 -0.03271 0.12289 56 18 H 1S -0.14511 0.22912 -0.22826 -0.06006 0.16651 57 19 H 1S -0.10251 -0.19887 0.11099 -0.03158 -0.20105 21 22 23 24 25 O O O O O Eigenvalues -- -0.47773 -0.47413 -0.45597 -0.43655 -0.41081 1 1 C 1S -0.01903 0.03715 -0.02081 -0.02038 0.01191 2 1PX 0.06861 0.04111 -0.11503 -0.03234 -0.22460 3 1PY -0.30006 0.05554 0.02160 -0.13298 -0.00401 4 1PZ 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1.87967 20 1PX 1.57557 21 1PY 1.55214 22 1PZ 1.56538 23 8 S 1S 1.85311 24 1PX 0.73960 25 1PY 0.81752 26 1PZ 1.03837 27 1D 0 0.04850 28 1D+1 0.09437 29 1D-1 0.02516 30 1D+2 0.08314 31 1D-2 0.11275 32 9 O 1S 1.88292 33 1PX 1.34889 34 1PY 1.68104 35 1PZ 1.74673 36 10 H 1S 0.83069 37 11 H 1S 0.84560 38 12 C 1S 1.11198 39 1PX 0.97877 40 1PY 0.97445 41 1PZ 0.98223 42 13 C 1S 1.08870 43 1PX 0.92467 44 1PY 0.94867 45 1PZ 0.94770 46 14 C 1S 1.12100 47 1PX 1.04352 48 1PY 1.14178 49 1PZ 1.01456 50 15 H 1S 0.84057 51 16 H 1S 0.84101 52 17 C 1S 1.12114 53 1PX 1.11303 54 1PY 1.07404 55 1PZ 1.07633 56 18 H 1S 0.83819 57 19 H 1S 0.83486 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062047 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422793 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.838318 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269276 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850700 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818499 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.572764 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 4.812535 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.659581 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.830691 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.845597 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047435 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.909738 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.320854 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840573 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841008 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.384539 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838193 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 O 0.000000 8 S 0.000000 9 O 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.834859 Mulliken charges: 1 1 C -0.062047 2 C -0.422793 3 C 0.161682 4 C -0.269276 5 H 0.149300 6 H 0.181501 7 O -0.572764 8 S 1.187465 9 O -0.659581 10 H 0.169309 11 H 0.154403 12 C -0.047435 13 C 0.090262 14 C -0.320854 15 H 0.159427 16 H 0.158992 17 C -0.384539 18 H 0.161807 19 H 0.165141 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092357 2 C -0.241292 3 C 0.310982 4 C -0.099967 7 O -0.572764 8 S 1.187465 9 O -0.659581 12 C -0.047435 13 C 0.090262 14 C -0.002435 17 C -0.057591 APT charges: 1 1 C 0.005036 2 C -0.587205 3 C 0.368177 4 C -0.387647 5 H 0.105446 6 H 0.174008 7 O -0.777581 8 S 1.476215 9 O -0.775097 10 H 0.204238 11 H 0.172487 12 C -0.057763 13 C 0.227669 14 C -0.411264 15 H 0.174685 16 H 0.206531 17 C -0.514721 18 H 0.210519 19 H 0.186281 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.177523 2 C -0.413196 3 C 0.473623 4 C -0.183410 7 O -0.777581 8 S 1.476215 9 O -0.775097 12 C -0.057763 13 C 0.227669 14 C -0.030048 17 C -0.117921 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6550 Y= 1.1149 Z= 0.5412 Tot= 3.8594 N-N= 3.512200362937D+02 E-N=-6.304112174360D+02 KE=-3.450237170819D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174806 -0.998940 2 O -1.113938 -0.984351 3 O -1.040990 -0.953586 4 O -1.010424 -0.991874 5 O -0.992832 -0.953053 6 O -0.904334 -0.877131 7 O -0.867311 -0.847381 8 O -0.801753 -0.733917 9 O -0.784269 -0.744271 10 O -0.712828 -0.711295 11 O -0.646195 -0.615938 12 O -0.640479 -0.560283 13 O -0.612966 -0.600400 14 O -0.600721 -0.537631 15 O -0.560645 -0.515084 16 O -0.549654 -0.451320 17 O -0.531214 -0.498920 18 O -0.525232 -0.499911 19 O -0.509948 -0.482483 20 O -0.484380 -0.402225 21 O -0.477727 -0.417412 22 O -0.474134 -0.393835 23 O -0.455967 -0.424253 24 O -0.436552 -0.417060 25 O -0.410812 -0.334163 26 O -0.400246 -0.294471 27 O -0.386275 -0.372254 28 O -0.366331 -0.359580 29 O -0.324366 -0.278164 30 V -0.011766 -0.278005 31 V -0.002853 -0.160234 32 V 0.013822 -0.209511 33 V 0.030731 -0.194106 34 V 0.046149 -0.141466 35 V 0.055572 -0.241854 36 V 0.111786 -0.209908 37 V 0.114548 -0.160753 38 V 0.126681 -0.216723 39 V 0.130973 -0.218830 40 V 0.135327 -0.214697 41 V 0.146379 -0.230461 42 V 0.184455 -0.243391 43 V 0.188376 -0.243546 44 V 0.194547 -0.178995 45 V 0.198094 -0.200301 46 V 0.202594 -0.147099 47 V 0.204951 -0.166096 48 V 0.205818 -0.227596 49 V 0.208970 -0.166571 50 V 0.211239 -0.219246 51 V 0.213823 -0.220776 52 V 0.215887 -0.261272 53 V 0.217667 -0.247162 54 V 0.226253 -0.246338 55 V 0.226752 -0.129341 56 V 0.231153 -0.117626 57 V 0.265711 -0.035419 Total kinetic energy from orbitals=-3.450237170819D+01 Exact polarizability: 118.161 7.060 107.587 5.891 8.030 57.168 Approx polarizability: 88.070 8.799 85.159 7.802 8.363 44.213 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.1010 -0.0582 -0.0411 3.8959 4.3048 5.2311 Low frequencies --- 61.8337 114.8843 173.1913 Diagonal vibrational polarizability: 21.0972912 26.0054293 22.2638264 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 -- 61.8337 114.8843 173.1913 Red. masses -- 3.9454 6.6754 5.4260 Frc consts -- 0.0089 0.0519 0.0959 IR Inten -- 0.3086 3.4191 5.4997 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.02 -0.03 -0.16 0.10 0.13 0.01 0.06 2 6 0.02 0.02 -0.03 0.02 -0.11 0.15 -0.02 0.02 0.13 3 6 -0.01 -0.01 0.09 -0.03 -0.06 0.05 0.03 0.00 0.10 4 6 -0.02 0.06 0.09 -0.09 -0.13 0.07 0.20 0.00 0.03 5 1 -0.03 -0.02 0.16 -0.07 -0.03 0.00 0.06 -0.01 0.12 6 1 0.06 0.03 -0.10 0.04 -0.14 0.22 -0.06 0.03 0.14 7 8 0.02 -0.10 0.09 0.06 -0.10 0.13 -0.15 0.12 -0.05 8 16 -0.03 -0.05 -0.04 -0.11 0.03 0.02 -0.10 0.08 0.04 9 8 0.00 0.02 -0.10 0.01 0.31 -0.26 -0.10 -0.25 -0.05 10 1 -0.04 0.09 0.14 -0.15 -0.15 0.05 0.35 -0.03 -0.03 11 1 0.04 0.11 0.00 -0.03 -0.21 0.12 0.20 -0.01 0.03 12 6 0.03 0.02 -0.04 0.02 0.00 0.01 0.01 -0.03 0.10 13 6 -0.01 0.01 0.05 0.07 -0.02 0.03 -0.01 -0.02 0.09 14 6 0.10 0.06 -0.30 0.02 0.08 -0.06 0.10 -0.02 -0.21 15 1 0.13 0.08 -0.45 0.06 0.12 -0.08 0.12 -0.03 -0.37 16 1 0.13 0.07 -0.38 -0.03 0.10 -0.09 0.17 -0.02 -0.30 17 6 -0.09 -0.01 0.26 0.22 0.05 -0.19 0.06 -0.01 -0.18 18 1 -0.11 -0.03 0.34 0.28 0.03 -0.22 0.06 0.02 -0.28 19 1 -0.13 -0.02 0.36 0.28 0.13 -0.36 0.11 -0.03 -0.30 4 5 6 A A A Frequencies -- 217.1983 288.5272 300.4538 Red. masses -- 6.8220 8.0503 3.0536 Frc consts -- 0.1896 0.3949 0.1624 IR Inten -- 19.7555 10.7007 2.0128 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.03 0.11 0.08 -0.02 -0.02 0.06 -0.02 -0.03 2 6 0.00 0.02 0.06 0.03 -0.04 -0.03 -0.03 0.03 0.04 3 6 0.07 0.04 -0.06 -0.14 0.01 0.09 0.01 -0.01 -0.03 4 6 -0.18 0.04 0.05 -0.07 0.00 0.06 0.08 -0.02 -0.05 5 1 0.13 0.03 -0.10 -0.01 0.00 0.02 -0.04 0.00 -0.03 6 1 -0.05 0.02 0.10 -0.08 -0.01 -0.03 -0.05 0.03 0.06 7 8 0.13 0.05 0.05 -0.23 0.23 0.03 0.12 -0.09 0.07 8 16 0.03 0.13 0.05 0.20 -0.03 0.06 -0.02 0.01 0.03 9 8 0.11 -0.29 -0.34 0.29 0.11 -0.15 -0.01 -0.05 -0.02 10 1 -0.36 0.04 0.10 -0.13 0.01 0.10 0.20 -0.04 -0.10 11 1 -0.47 0.04 0.23 0.22 -0.03 -0.08 0.15 -0.06 -0.07 12 6 0.04 0.00 -0.07 -0.18 -0.08 0.10 0.04 0.01 -0.02 13 6 0.01 0.01 -0.04 -0.02 -0.11 0.03 0.00 0.02 0.01 14 6 0.03 -0.10 0.08 -0.16 0.06 -0.11 -0.04 0.25 0.04 15 1 -0.04 -0.17 0.15 -0.06 0.16 -0.22 0.09 0.42 0.16 16 1 0.09 -0.13 0.13 -0.23 0.10 -0.16 -0.27 0.33 -0.01 17 6 -0.06 -0.03 0.05 -0.12 -0.19 -0.07 -0.19 -0.11 -0.08 18 1 -0.13 -0.02 0.12 -0.20 -0.11 -0.26 -0.41 -0.03 -0.10 19 1 -0.06 -0.07 0.04 -0.15 -0.35 0.01 -0.16 -0.34 -0.16 7 8 9 A A A Frequencies -- 349.1043 362.3514 394.4115 Red. masses -- 3.9297 4.6316 2.7056 Frc consts -- 0.2822 0.3583 0.2480 IR Inten -- 8.4685 12.1549 5.3289 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.06 -0.16 0.05 0.00 0.00 -0.07 0.08 0.02 2 6 -0.04 0.00 -0.05 0.11 -0.04 -0.08 -0.08 -0.01 -0.04 3 6 -0.10 0.04 0.00 0.05 -0.07 0.03 0.03 -0.05 0.02 4 6 -0.06 -0.02 -0.02 -0.17 0.02 0.13 0.16 0.03 -0.03 5 1 -0.09 0.05 -0.06 0.20 -0.10 0.00 0.09 -0.08 0.08 6 1 -0.14 0.01 0.04 0.05 -0.03 -0.05 -0.18 0.04 -0.08 7 8 0.12 -0.04 0.20 0.00 0.07 0.02 0.02 -0.01 0.01 8 16 0.01 0.09 0.03 -0.02 0.14 -0.11 0.00 0.02 0.05 9 8 0.00 -0.08 0.00 -0.12 -0.04 0.12 0.03 0.00 -0.04 10 1 -0.05 -0.02 -0.03 -0.51 0.10 0.30 0.42 0.02 -0.08 11 1 0.63 -0.12 -0.34 0.04 0.04 -0.01 -0.18 0.16 0.06 12 6 -0.11 0.02 -0.05 0.02 -0.13 -0.01 -0.06 -0.12 -0.06 13 6 -0.07 0.00 -0.03 0.11 -0.16 -0.03 -0.06 -0.11 -0.10 14 6 -0.09 -0.12 -0.03 -0.05 0.11 0.00 -0.13 0.07 -0.02 15 1 -0.18 -0.23 -0.05 0.12 0.32 0.04 0.03 0.26 -0.04 16 1 0.03 -0.17 0.01 -0.29 0.19 -0.01 -0.37 0.13 0.05 17 6 0.04 0.08 0.02 0.11 -0.16 0.02 0.12 0.03 0.07 18 1 0.16 0.03 0.05 0.14 -0.17 0.01 0.37 -0.09 0.20 19 1 0.04 0.22 0.03 0.08 -0.15 0.10 0.11 0.33 0.13 10 11 12 A A A Frequencies -- 445.8211 470.3943 529.7890 Red. masses -- 3.3187 3.8551 3.1613 Frc consts -- 0.3886 0.5026 0.5228 IR Inten -- 15.2063 4.2985 20.8786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.01 -0.01 0.12 0.12 0.05 0.03 -0.01 0.18 2 6 -0.04 -0.03 -0.06 0.03 0.08 0.09 -0.05 -0.09 0.12 3 6 0.03 0.02 -0.02 0.02 0.04 -0.14 0.00 0.14 0.04 4 6 0.02 -0.04 -0.02 -0.09 0.22 -0.07 0.05 0.02 0.05 5 1 0.03 0.04 -0.11 0.05 -0.01 0.01 0.05 0.12 0.04 6 1 0.02 -0.04 -0.09 -0.01 0.14 -0.06 -0.01 -0.08 0.05 7 8 0.12 -0.03 0.04 0.05 -0.08 -0.13 0.06 0.05 0.03 8 16 0.06 0.02 -0.10 -0.04 -0.06 0.08 0.05 -0.03 -0.14 9 8 0.02 -0.03 0.02 0.01 0.02 -0.03 -0.01 -0.02 0.03 10 1 0.06 -0.05 -0.04 -0.32 0.22 -0.01 0.16 -0.07 -0.12 11 1 -0.28 0.06 0.06 0.21 0.01 0.03 0.05 -0.03 0.17 12 6 -0.08 -0.03 0.21 -0.05 -0.04 -0.05 -0.07 0.04 -0.13 13 6 -0.14 -0.01 0.21 -0.01 -0.11 0.17 -0.03 -0.02 0.05 14 6 -0.02 0.03 -0.04 -0.07 -0.02 -0.02 -0.10 -0.02 -0.01 15 1 -0.06 0.01 0.21 -0.18 -0.08 0.47 -0.15 -0.06 0.02 16 1 0.08 0.12 -0.53 0.02 0.07 -0.48 -0.09 -0.04 0.06 17 6 0.00 0.05 -0.04 0.08 -0.08 -0.01 -0.01 -0.02 -0.01 18 1 0.24 0.09 -0.48 0.13 -0.08 -0.06 -0.23 -0.08 0.51 19 1 -0.08 0.09 0.19 0.13 -0.04 -0.13 0.21 0.04 -0.58 13 14 15 A A A Frequencies -- 560.0551 609.5984 615.4466 Red. masses -- 2.6972 2.2272 1.6020 Frc consts -- 0.4984 0.4876 0.3575 IR Inten -- 8.0608 10.8569 7.3516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.07 -0.09 0.03 -0.12 0.02 -0.02 0.05 2 6 0.15 0.02 0.01 0.03 0.12 -0.01 -0.01 -0.06 -0.01 3 6 -0.11 0.07 -0.03 -0.07 -0.09 0.00 0.03 0.04 0.03 4 6 0.07 0.03 -0.10 0.00 -0.02 -0.07 0.03 -0.03 0.06 5 1 -0.19 0.08 0.00 0.00 -0.07 -0.11 0.07 0.03 0.02 6 1 0.17 0.01 0.02 0.05 0.10 -0.01 -0.02 -0.06 0.00 7 8 0.00 -0.06 0.08 -0.03 0.10 0.14 0.00 0.09 0.03 8 16 -0.01 0.04 -0.01 -0.01 -0.03 -0.01 -0.02 -0.04 0.00 9 8 -0.03 0.00 0.03 -0.02 0.00 0.00 -0.02 0.00 -0.01 10 1 0.32 -0.04 -0.26 0.22 0.02 -0.06 0.06 -0.05 0.01 11 1 -0.27 -0.02 0.17 -0.12 -0.02 -0.08 0.09 0.02 0.00 12 6 -0.10 0.06 -0.01 0.04 -0.02 0.01 0.03 0.02 -0.10 13 6 0.16 -0.02 -0.03 0.05 -0.02 0.03 0.01 0.02 -0.10 14 6 -0.08 -0.05 -0.03 0.04 -0.01 0.01 0.00 0.01 0.01 15 1 -0.18 -0.19 -0.17 -0.05 -0.07 0.40 -0.15 -0.08 0.60 16 1 0.08 -0.13 0.07 0.15 0.06 -0.38 0.11 0.10 -0.48 17 6 0.05 -0.11 0.01 0.05 -0.04 0.01 -0.02 0.01 0.00 18 1 0.00 -0.01 -0.34 -0.13 -0.09 0.45 0.11 0.05 -0.29 19 1 -0.10 -0.37 0.36 0.23 0.00 -0.44 -0.17 -0.03 0.39 16 17 18 A A A Frequencies -- 629.4475 699.5094 752.8487 Red. masses -- 2.6605 3.4246 4.6438 Frc consts -- 0.6210 0.9873 1.5507 IR Inten -- 58.0922 41.8636 4.2431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 -0.04 0.02 0.01 0.00 -0.01 0.05 2 6 -0.04 0.06 0.08 -0.13 0.15 0.23 -0.06 0.07 0.15 3 6 0.03 0.02 -0.04 -0.08 -0.11 0.03 0.02 0.03 -0.02 4 6 -0.04 0.03 -0.06 -0.06 0.02 -0.02 -0.05 0.03 -0.02 5 1 0.20 0.04 -0.24 -0.10 -0.14 0.12 0.05 0.05 -0.11 6 1 -0.02 0.06 0.02 -0.25 0.12 0.34 -0.19 0.05 0.26 7 8 0.11 0.19 0.07 -0.09 -0.09 0.00 0.08 -0.03 -0.07 8 16 -0.04 -0.12 -0.02 0.08 0.04 -0.10 0.01 -0.02 -0.03 9 8 -0.05 -0.01 -0.02 0.04 -0.01 0.02 -0.01 0.00 0.00 10 1 -0.02 0.02 -0.07 0.27 0.02 -0.08 -0.09 0.00 -0.06 11 1 0.11 -0.09 -0.04 0.30 -0.21 -0.08 0.31 -0.19 -0.05 12 6 0.01 -0.03 0.01 0.09 -0.03 -0.11 -0.11 -0.07 0.35 13 6 0.00 -0.02 0.04 -0.01 -0.02 0.02 0.12 0.04 -0.34 14 6 0.01 0.00 0.00 0.05 -0.01 0.02 -0.02 0.00 -0.03 15 1 0.17 0.13 -0.46 0.08 0.04 0.14 -0.02 0.00 -0.01 16 1 -0.17 -0.06 0.47 -0.03 0.01 0.05 0.09 0.07 -0.45 17 6 0.02 -0.02 0.00 0.01 0.00 0.01 -0.02 0.00 0.03 18 1 0.19 0.02 -0.32 0.24 0.02 -0.33 -0.10 -0.07 0.41 19 1 -0.10 -0.02 0.32 -0.12 0.04 0.38 -0.03 0.07 0.06 19 20 21 A A A Frequencies -- 819.6248 841.1199 860.2786 Red. masses -- 2.2681 3.9882 1.9089 Frc consts -- 0.8977 1.6624 0.8324 IR Inten -- 11.3402 4.8893 7.4155 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.07 -0.15 0.00 -0.19 0.04 -0.02 -0.06 2 6 0.06 0.13 0.10 -0.04 0.13 0.01 -0.09 0.03 0.02 3 6 0.08 -0.08 0.02 0.08 0.13 0.11 -0.01 0.13 0.01 4 6 0.11 -0.07 0.01 -0.03 -0.16 0.20 0.08 -0.03 -0.03 5 1 0.14 -0.10 0.04 0.03 0.15 0.08 -0.22 0.17 0.02 6 1 0.07 0.07 0.22 -0.04 0.11 0.09 -0.34 0.06 0.12 7 8 0.00 0.00 0.00 0.08 -0.01 -0.15 -0.03 -0.02 0.03 8 16 0.00 -0.01 -0.01 -0.01 -0.02 0.02 0.01 -0.01 -0.01 9 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 10 1 -0.51 0.09 0.37 0.43 -0.12 0.16 -0.51 0.01 0.13 11 1 -0.48 -0.01 0.20 0.31 0.09 -0.41 -0.39 0.10 0.11 12 6 -0.07 -0.04 -0.06 -0.06 0.07 -0.04 0.03 0.08 0.01 13 6 0.02 0.08 0.00 0.07 -0.04 0.06 -0.02 -0.10 -0.03 14 6 -0.13 -0.04 -0.04 -0.09 0.03 -0.02 0.06 0.06 0.03 15 1 -0.13 -0.03 0.01 -0.24 -0.17 -0.07 -0.05 -0.08 -0.02 16 1 -0.21 -0.01 -0.07 0.11 -0.06 0.05 0.27 -0.02 0.07 17 6 -0.02 0.08 0.00 0.09 -0.08 0.03 0.01 -0.11 -0.01 18 1 -0.16 0.15 -0.08 -0.03 -0.03 -0.04 0.30 -0.22 0.07 19 1 -0.04 -0.05 0.02 0.10 -0.27 -0.03 0.01 0.15 0.05 22 23 24 A A A Frequencies -- 930.1346 947.8173 965.4468 Red. masses -- 1.7858 1.5816 1.5877 Frc consts -- 0.9103 0.8371 0.8719 IR Inten -- 7.6605 4.3744 1.9387 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.03 0.04 -0.02 0.01 0.14 -0.01 -0.06 2 6 0.07 0.07 0.00 0.11 0.06 0.02 -0.06 -0.03 0.01 3 6 0.00 0.17 0.03 0.00 -0.05 0.01 -0.03 -0.02 0.01 4 6 -0.04 -0.03 0.02 -0.05 -0.01 0.04 -0.12 0.03 0.05 5 1 -0.13 0.16 0.07 0.08 -0.06 -0.02 0.02 -0.02 -0.01 6 1 0.13 0.03 0.03 0.25 0.02 -0.04 -0.26 0.00 0.12 7 8 -0.02 -0.02 0.00 0.02 0.01 -0.03 0.03 0.01 -0.03 8 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 9 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.10 -0.16 -0.21 0.30 -0.04 -0.06 0.49 -0.03 -0.16 11 1 -0.16 -0.06 0.06 -0.14 -0.09 0.12 -0.64 0.18 0.26 12 6 0.02 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 13 6 -0.02 0.00 0.00 -0.04 0.00 -0.01 0.01 0.00 -0.01 14 6 0.04 -0.13 -0.01 -0.03 0.06 0.00 0.01 0.01 0.01 15 1 0.42 0.40 0.18 -0.20 -0.18 -0.08 0.00 -0.01 -0.01 16 1 -0.54 0.12 -0.12 0.24 -0.06 0.06 0.04 0.00 -0.01 17 6 -0.04 -0.01 -0.02 -0.12 -0.05 -0.05 0.04 0.03 0.02 18 1 0.13 -0.07 0.05 0.42 -0.24 0.13 -0.17 0.10 -0.06 19 1 -0.03 0.19 0.00 -0.10 0.57 0.03 0.03 -0.22 -0.01 25 26 27 A A A Frequencies -- 1027.2382 1030.3156 1041.7680 Red. masses -- 3.5196 1.3597 1.3570 Frc consts -- 2.1882 0.8504 0.8677 IR Inten -- 105.1333 35.1965 108.4079 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 0.02 0.07 -0.04 -0.01 0.00 0.01 0.01 0.00 -0.01 3 6 0.29 0.11 -0.15 -0.01 0.00 0.00 0.02 0.01 0.01 4 6 -0.07 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.01 5 1 0.52 -0.07 0.03 -0.02 0.00 0.00 0.06 -0.03 0.11 6 1 -0.17 0.07 0.10 0.06 0.02 -0.10 -0.03 -0.02 0.08 7 8 -0.18 -0.08 0.15 0.00 0.00 0.00 -0.01 0.00 0.01 8 16 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.13 -0.27 -0.45 -0.01 0.00 0.01 0.00 -0.01 -0.04 11 1 0.09 -0.07 -0.03 -0.02 0.00 0.01 0.01 -0.04 -0.01 12 6 -0.01 -0.05 0.01 0.01 0.00 -0.02 0.01 0.00 -0.05 13 6 -0.03 -0.01 0.00 -0.02 -0.01 0.05 0.00 0.00 -0.01 14 6 -0.03 0.07 -0.02 -0.01 -0.01 0.05 -0.04 -0.02 0.15 15 1 -0.20 -0.16 -0.05 0.06 0.04 -0.20 0.15 0.10 -0.63 16 1 0.19 -0.06 0.15 0.05 0.04 -0.20 0.19 0.10 -0.62 17 6 0.03 0.03 -0.01 0.06 0.02 -0.15 -0.02 0.00 0.04 18 1 -0.14 0.06 0.06 -0.24 -0.08 0.60 0.07 0.03 -0.19 19 1 -0.01 -0.11 0.05 -0.24 -0.08 0.61 0.07 0.03 -0.19 28 29 30 A A A Frequencies -- 1069.3969 1076.7256 1086.3155 Red. masses -- 1.7470 4.3298 1.5973 Frc consts -- 1.1771 2.9575 1.1106 IR Inten -- 36.5563 181.6634 52.2796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.09 -0.03 0.03 -0.02 -0.02 0.03 -0.02 2 6 0.03 -0.08 0.00 0.06 -0.08 -0.02 0.06 -0.05 -0.02 3 6 0.03 0.05 0.14 0.00 -0.04 -0.06 0.01 -0.01 -0.07 4 6 -0.03 0.07 -0.13 0.01 0.03 0.03 0.02 0.03 0.03 5 1 0.24 -0.19 0.70 -0.15 0.01 -0.04 0.00 0.06 -0.26 6 1 0.04 -0.21 0.36 -0.23 -0.21 0.65 -0.27 -0.21 0.75 7 8 0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 8 16 -0.01 0.00 0.00 0.17 -0.02 0.05 -0.06 -0.01 -0.02 9 8 0.01 0.00 0.00 -0.35 0.04 -0.11 0.12 -0.01 0.04 10 1 -0.03 0.11 -0.05 0.17 0.18 0.22 0.14 0.15 0.19 11 1 -0.05 -0.33 0.00 0.09 0.20 -0.11 0.07 0.27 -0.12 12 6 0.00 -0.02 0.01 -0.02 0.03 0.00 -0.01 0.03 0.00 13 6 -0.01 0.00 0.01 0.03 0.03 0.04 0.01 0.02 0.03 14 6 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.00 -0.02 0.00 15 1 -0.07 -0.05 0.10 0.05 0.05 0.03 0.05 0.05 -0.01 16 1 0.05 -0.03 0.10 -0.13 0.02 -0.01 -0.09 0.02 -0.02 17 6 0.00 0.00 -0.02 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 18 1 -0.02 -0.01 0.06 0.10 -0.08 0.11 0.05 -0.05 0.08 19 1 -0.03 0.01 0.05 -0.05 0.19 0.05 -0.03 0.10 0.04 31 32 33 A A A Frequencies -- 1115.4378 1146.6173 1192.4295 Red. masses -- 1.7663 1.1701 1.2254 Frc consts -- 1.2948 0.9064 1.0266 IR Inten -- 89.1140 1.9860 3.2902 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.11 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.11 -0.10 0.12 -0.06 0.02 0.01 -0.01 -0.01 -0.01 3 6 0.07 0.03 -0.04 -0.07 -0.01 -0.03 -0.08 0.03 0.05 4 6 -0.01 0.03 -0.01 0.02 -0.01 0.02 0.02 -0.01 -0.01 5 1 0.08 0.05 -0.16 0.25 -0.17 0.24 0.85 -0.11 -0.35 6 1 0.72 -0.24 -0.21 0.27 -0.13 0.13 -0.22 0.10 -0.12 7 8 -0.05 -0.03 0.04 0.01 0.00 -0.01 -0.01 -0.04 -0.01 8 16 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 9 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 1 0.20 0.28 0.32 -0.25 -0.29 -0.39 0.00 0.06 0.09 11 1 -0.11 0.08 -0.05 0.01 0.63 -0.17 -0.03 -0.12 0.04 12 6 -0.02 0.03 0.01 0.00 -0.03 0.00 -0.01 0.04 -0.01 13 6 0.04 0.02 -0.02 0.05 0.03 0.02 0.04 0.02 0.02 14 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 15 1 0.04 0.04 0.00 -0.01 -0.01 0.00 0.09 0.08 0.04 16 1 -0.07 0.02 -0.03 0.02 -0.01 0.01 -0.02 0.00 -0.01 17 6 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 18 1 0.13 -0.07 -0.02 0.07 -0.04 0.02 0.06 -0.04 0.02 19 1 0.00 0.01 0.00 0.00 0.05 0.01 0.00 0.05 0.01 34 35 36 A A A Frequencies -- 1198.2660 1229.9203 1262.9750 Red. masses -- 1.9600 2.0923 1.8202 Frc consts -- 1.6581 1.8648 1.7106 IR Inten -- 21.0906 8.1234 42.6271 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.01 0.04 -0.01 -0.04 0.02 -0.07 2 6 -0.05 -0.02 -0.01 -0.04 -0.03 -0.02 0.13 -0.11 0.16 3 6 0.09 -0.09 -0.07 0.14 -0.10 0.21 0.02 0.03 0.04 4 6 -0.02 -0.02 -0.01 -0.04 0.05 -0.07 -0.02 -0.01 -0.05 5 1 -0.04 -0.22 0.57 -0.19 0.23 -0.59 -0.06 0.06 -0.02 6 1 -0.41 0.23 -0.34 -0.01 -0.05 0.06 -0.41 0.28 -0.42 7 8 0.00 0.03 0.02 -0.01 -0.02 -0.02 -0.01 -0.01 0.01 8 16 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 9 8 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.08 0.03 0.06 -0.22 -0.27 -0.51 0.00 0.02 -0.01 11 1 0.01 0.03 -0.01 0.00 0.06 -0.02 0.02 0.53 -0.22 12 6 -0.06 0.17 0.02 -0.02 0.08 -0.02 0.02 -0.06 -0.01 13 6 0.11 0.06 0.04 0.04 0.03 0.03 0.00 -0.01 0.00 14 6 -0.01 -0.07 -0.02 -0.03 -0.02 -0.01 -0.01 0.02 0.00 15 1 0.10 0.11 0.04 -0.07 -0.05 0.00 -0.04 -0.04 -0.01 16 1 -0.30 0.06 -0.05 -0.20 0.05 -0.06 0.07 -0.02 0.01 17 6 -0.02 -0.05 -0.01 -0.01 -0.02 -0.01 -0.02 0.02 -0.01 18 1 0.21 -0.13 0.06 0.12 -0.07 0.04 -0.22 0.12 -0.08 19 1 0.00 0.11 0.00 0.00 0.00 0.00 -0.04 0.29 0.04 37 38 39 A A A Frequencies -- 1311.2728 1313.5501 1330.7001 Red. masses -- 2.1566 2.4759 1.2067 Frc consts -- 2.1848 2.5170 1.2589 IR Inten -- 13.3475 7.9837 18.7073 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.13 0.11 -0.02 0.09 -0.08 -0.01 0.01 -0.02 2 6 0.03 0.10 -0.02 0.10 -0.04 0.10 0.05 -0.02 0.04 3 6 0.05 -0.01 0.08 0.01 -0.08 -0.04 -0.02 0.01 -0.01 4 6 -0.07 -0.03 -0.15 0.04 0.01 0.09 0.01 0.00 0.01 5 1 0.10 0.00 0.00 0.12 -0.11 0.05 0.07 -0.03 0.02 6 1 0.16 0.00 0.06 0.11 -0.03 0.02 -0.07 0.05 -0.06 7 8 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 8 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.19 0.28 0.34 -0.16 -0.27 -0.33 -0.01 -0.02 -0.02 11 1 0.07 0.62 -0.14 -0.01 -0.15 0.01 0.00 0.04 -0.02 12 6 -0.04 0.08 0.00 -0.08 0.17 0.01 0.03 0.01 0.01 13 6 -0.10 -0.06 -0.04 -0.15 -0.10 -0.07 -0.07 0.01 -0.02 14 6 0.00 -0.01 0.00 0.00 -0.03 -0.01 0.04 0.01 0.01 15 1 0.17 0.21 0.09 0.39 0.47 0.18 -0.24 -0.33 -0.12 16 1 0.17 -0.05 0.03 0.34 -0.12 0.07 -0.39 0.16 -0.08 17 6 0.02 0.02 0.01 0.02 0.01 0.01 -0.02 0.05 0.00 18 1 0.09 -0.04 0.04 -0.01 0.00 0.00 0.46 -0.17 0.16 19 1 0.02 -0.30 -0.04 0.00 -0.25 -0.02 -0.01 -0.57 -0.08 40 41 42 A A A Frequencies -- 1350.1359 1734.1859 1790.5234 Red. masses -- 1.4312 8.5860 9.7870 Frc consts -- 1.5371 15.2137 18.4868 IR Inten -- 48.3903 12.5685 9.0909 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.15 0.55 0.12 0.01 -0.02 0.00 2 6 -0.01 -0.02 0.00 -0.01 -0.05 -0.01 0.05 -0.02 0.02 3 6 0.01 0.02 0.01 0.02 0.04 0.00 -0.01 -0.01 -0.01 4 6 0.00 0.00 0.00 -0.17 -0.52 -0.21 0.00 0.01 0.00 5 1 -0.14 0.06 -0.03 0.07 -0.09 0.19 0.02 -0.03 -0.01 6 1 -0.16 0.06 -0.07 0.07 -0.08 0.22 -0.10 0.04 -0.05 7 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.05 -0.22 0.22 0.00 0.01 -0.01 11 1 -0.01 -0.04 0.01 0.11 0.02 0.30 0.00 0.02 0.00 12 6 -0.01 -0.11 -0.02 0.01 -0.01 0.00 0.23 0.00 0.07 13 6 0.07 0.09 0.04 0.00 0.02 0.00 -0.37 0.53 -0.08 14 6 -0.07 0.00 -0.02 -0.01 0.00 0.00 -0.20 -0.04 -0.06 15 1 0.23 0.34 0.12 0.00 0.00 0.00 -0.08 0.08 -0.01 16 1 0.51 -0.21 0.10 0.00 0.00 0.00 0.01 -0.12 -0.02 17 6 -0.05 0.04 -0.01 0.00 -0.01 0.00 0.29 -0.43 0.06 18 1 0.47 -0.17 0.16 0.00 -0.01 0.00 -0.10 -0.25 -0.08 19 1 -0.02 -0.37 -0.06 0.00 0.01 0.00 0.26 0.01 0.10 43 44 45 A A A Frequencies -- 1804.6632 2706.4365 2719.7202 Red. masses -- 9.9179 1.0677 1.0704 Frc consts -- 19.0310 4.6079 4.6650 IR Inten -- 0.7737 56.6237 42.8508 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.06 -0.02 3 6 -0.04 0.02 -0.01 -0.02 -0.07 -0.02 0.00 0.00 0.00 4 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.09 -0.02 0.02 0.26 0.91 0.27 -0.01 -0.05 -0.01 6 1 0.03 -0.05 0.01 0.02 0.05 0.02 0.28 0.85 0.30 7 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.02 -0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 11 1 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.05 -0.03 -0.10 12 6 0.60 0.20 0.19 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.09 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.48 -0.13 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.21 0.19 -0.03 0.05 -0.03 0.01 0.02 -0.02 0.00 16 1 -0.09 -0.26 -0.07 -0.03 -0.08 -0.02 -0.01 -0.02 0.00 17 6 -0.09 0.16 -0.02 0.00 0.00 0.00 0.02 0.01 0.01 18 1 0.00 0.10 0.01 0.00 0.00 0.00 -0.06 -0.20 -0.05 19 1 -0.09 0.00 -0.03 -0.01 0.00 0.00 -0.17 0.01 -0.06 46 47 48 A A A Frequencies -- 2723.8263 2728.9391 2756.3044 Red. masses -- 1.0943 1.0935 1.0730 Frc consts -- 4.7834 4.7980 4.8028 IR Inten -- 85.4912 70.0135 107.4254 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.06 2 6 0.00 0.01 0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 5 1 -0.02 -0.10 -0.03 0.01 0.03 0.01 0.00 0.00 0.00 6 1 -0.03 -0.09 -0.03 -0.08 -0.24 -0.09 0.03 0.09 0.03 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.04 0.33 -0.21 11 1 0.01 0.00 0.01 0.02 0.01 0.04 0.38 0.22 0.79 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 0.08 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 15 1 0.55 -0.43 0.07 -0.11 0.08 -0.01 0.00 0.00 0.00 16 1 -0.22 -0.60 -0.16 0.05 0.13 0.04 0.00 0.01 0.00 17 6 0.01 0.01 0.01 0.06 0.04 0.03 0.00 0.00 0.00 18 1 -0.03 -0.11 -0.03 -0.17 -0.59 -0.14 0.00 -0.01 0.00 19 1 -0.13 0.01 -0.05 -0.64 0.05 -0.25 0.02 0.00 0.01 49 50 51 A A A Frequencies -- 2773.3112 2781.1873 2789.6658 Red. masses -- 1.0809 1.0553 1.0549 Frc consts -- 4.8983 4.8095 4.8367 IR Inten -- 153.5020 176.6785 144.9871 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.02 0.05 0.02 0.01 0.03 0.01 -0.01 -0.02 -0.01 6 1 -0.02 -0.05 -0.02 0.00 0.01 0.00 0.01 0.04 0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.08 0.76 -0.49 -0.01 0.06 -0.04 0.01 -0.06 0.04 11 1 -0.16 -0.09 -0.34 -0.01 -0.01 -0.02 0.02 0.01 0.05 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 0.01 0.00 0.00 -0.05 -0.02 -0.02 0.03 0.01 0.01 15 1 -0.06 0.05 -0.01 0.45 -0.39 0.05 -0.25 0.21 -0.03 16 1 -0.02 -0.07 -0.02 0.17 0.59 0.15 -0.09 -0.31 -0.08 17 6 0.00 0.00 0.00 0.02 -0.03 0.00 0.03 -0.05 0.01 18 1 0.01 0.03 0.01 0.11 0.32 0.09 0.21 0.58 0.16 19 1 -0.03 0.00 -0.01 -0.29 0.00 -0.12 -0.56 0.00 -0.22 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 16 and mass 31.97207 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.819971841.561502089.42192 X 0.99940 -0.01034 0.03309 Y 0.01008 0.99992 0.00787 Z -0.03316 -0.00753 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07992 0.04703 0.04145 Rotational constants (GHZ): 1.66517 0.98001 0.86375 Zero-point vibrational energy 353084.5 (Joules/Mol) 84.38922 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.96 165.29 249.18 312.50 415.13 (Kelvin) 432.29 502.28 521.34 567.47 641.44 676.79 762.25 805.79 877.07 885.49 905.63 1006.44 1083.18 1179.26 1210.18 1237.75 1338.25 1363.70 1389.06 1477.96 1482.39 1498.87 1538.62 1549.17 1562.96 1604.86 1649.72 1715.64 1724.04 1769.58 1817.14 1886.63 1889.90 1914.58 1942.54 2495.10 2576.16 2596.50 3893.95 3913.07 3918.97 3926.33 3965.70 3990.17 4001.50 4013.70 Zero-point correction= 0.134483 (Hartree/Particle) Thermal correction to Energy= 0.144076 Thermal correction to Enthalpy= 0.145020 Thermal correction to Gibbs Free Energy= 0.099703 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109988 Sum of electronic and thermal Enthalpies= 0.110932 Sum of electronic and thermal Free Energies= 0.065615 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.409 37.981 95.378 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.631 32.019 24.300 Vibration 1 0.597 1.973 4.398 Vibration 2 0.608 1.937 3.185 Vibration 3 0.627 1.875 2.401 Vibration 4 0.646 1.815 1.982 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.414 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.983 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.736 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.011 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138042D-45 -45.859989 -105.596527 Total V=0 0.994630D+16 15.997662 36.835977 Vib (Bot) 0.220580D-59 -59.656434 -137.364017 Vib (Bot) 1 0.333893D+01 0.523607 1.205650 Vib (Bot) 2 0.178088D+01 0.250633 0.577105 Vib (Bot) 3 0.116238D+01 0.065349 0.150471 Vib (Bot) 4 0.911770D+00 -0.040115 -0.092368 Vib (Bot) 5 0.663323D+00 -0.178275 -0.410494 Vib (Bot) 6 0.632803D+00 -0.198731 -0.457596 Vib (Bot) 7 0.528801D+00 -0.276708 -0.637143 Vib (Bot) 8 0.505043D+00 -0.296672 -0.683111 Vib (Bot) 9 0.453745D+00 -0.343188 -0.790219 Vib (Bot) 10 0.385956D+00 -0.413462 -0.952031 Vib (Bot) 11 0.358461D+00 -0.445558 -1.025934 Vib (Bot) 12 0.301932D+00 -0.520090 -1.197552 Vib (Bot) 13 0.277498D+00 -0.556740 -1.281942 Vib (Bot) 14 0.242527D+00 -0.615241 -1.416644 Vib (Bot) 15 0.238758D+00 -0.622042 -1.432304 Vib (V=0) 0.158934D+03 2.201216 5.068488 Vib (V=0) 1 0.387616D+01 0.588401 1.354844 Vib (V=0) 2 0.234973D+01 0.371019 0.854302 Vib (V=0) 3 0.176536D+01 0.246833 0.568354 Vib (V=0) 4 0.153987D+01 0.187483 0.431696 Vib (V=0) 5 0.133066D+01 0.124067 0.285675 Vib (V=0) 6 0.130650D+01 0.116109 0.267351 Vib (V=0) 7 0.122776D+01 0.089113 0.205189 Vib (V=0) 8 0.121068D+01 0.083030 0.191184 Vib (V=0) 9 0.117519D+01 0.070109 0.161432 Vib (V=0) 10 0.113163D+01 0.053706 0.123663 Vib (V=0) 11 0.111522D+01 0.047360 0.109051 Vib (V=0) 12 0.108409D+01 0.035066 0.080743 Vib (V=0) 13 0.107184D+01 0.030131 0.069380 Vib (V=0) 14 0.105572D+01 0.023547 0.054218 Vib (V=0) 15 0.105408D+01 0.022874 0.052669 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.731023D+06 5.863931 13.502201 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006242 -0.000019277 -0.000031791 2 6 0.000000802 0.000041842 0.000010841 3 6 0.000008449 0.000043533 0.000014452 4 6 -0.000009262 0.000023451 0.000015683 5 1 -0.000016173 -0.000016988 0.000015919 6 1 -0.000020231 -0.000028035 -0.000029082 7 8 0.000029936 0.000044308 -0.000018962 8 16 -0.000007106 -0.000062096 0.000078815 9 8 -0.000056490 0.000006806 -0.000027345 10 1 0.000000730 -0.000001493 -0.000014656 11 1 -0.000010902 -0.000003287 -0.000023726 12 6 -0.000042549 0.000055779 -0.000015324 13 6 -0.000021098 -0.000022910 0.000003007 14 6 0.000114991 0.000026587 -0.000005016 15 1 -0.000008698 -0.000019920 0.000008276 16 1 -0.000017823 0.000006830 0.000009390 17 6 0.000057126 -0.000095902 0.000012372 18 1 -0.000017837 0.000002304 -0.000007840 19 1 0.000009892 0.000018469 0.000004988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114991 RMS 0.000032973 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 --- 0.00060 0.00426 0.00629 0.00855 0.01131 Eigenvalues --- 0.01181 0.01320 0.01413 0.02011 0.03052 Eigenvalues --- 0.03910 0.04578 0.04693 0.04907 0.05169 Eigenvalues --- 0.05932 0.06491 0.07119 0.08304 0.09086 Eigenvalues --- 0.09635 0.10264 0.10915 0.11897 0.13740 Eigenvalues --- 0.14624 0.17031 0.18353 0.19641 0.21536 Eigenvalues --- 0.25929 0.27686 0.31836 0.32400 0.35462 Eigenvalues --- 0.39013 0.44084 0.48974 0.56079 0.58217 Eigenvalues --- 0.59615 0.62079 0.62357 0.70168 0.72995 Eigenvalues --- 0.77111 0.78326 0.95595 1.42410 1.50359 Eigenvalues --- 1.52467 Angle between quadratic step and forces= 82.45 degrees. Linear search not attempted -- first point. TrRot= -0.000031 -0.000089 -0.000022 -0.000010 0.000017 -0.000010 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.02191 0.00001 0.00000 0.00046 0.00048 1.02239 Y1 -0.24360 -0.00002 0.00000 0.00055 0.00044 -0.24316 Z1 3.24368 -0.00003 0.00000 -0.00007 -0.00011 3.24357 X2 0.63227 0.00000 0.00000 0.00014 0.00017 0.63244 Y2 1.81285 0.00004 0.00000 0.00023 0.00013 1.81298 Z2 1.34929 0.00001 0.00000 -0.00027 -0.00030 1.34899 X3 -0.75965 0.00001 0.00000 -0.00021 -0.00029 -0.75994 Y3 -2.75399 0.00004 0.00000 0.00003 -0.00005 -2.75404 Z3 -0.10665 0.00001 0.00000 0.00075 0.00074 -0.10591 X4 0.32304 -0.00001 0.00000 0.00003 -0.00001 0.32303 Y4 -2.57490 0.00002 0.00000 0.00053 0.00043 -2.57447 Z4 2.52296 0.00002 0.00000 0.00056 0.00054 2.52350 X5 -1.27854 -0.00002 0.00000 -0.00075 -0.00088 -1.27942 Y5 -4.68769 -0.00002 0.00000 -0.00022 -0.00028 -4.68797 Z5 -0.71937 0.00002 0.00000 0.00178 0.00178 -0.71759 X6 1.24040 -0.00002 0.00000 0.00018 0.00025 1.24065 Y6 3.69053 -0.00003 0.00000 0.00039 0.00028 3.69080 Z6 2.02949 -0.00003 0.00000 -0.00123 -0.00128 2.02822 X7 1.15758 0.00003 0.00000 -0.00019 -0.00029 1.15730 Y7 -2.01681 0.00004 0.00000 -0.00073 -0.00084 -2.01765 Z7 -1.91049 -0.00002 0.00000 0.00039 0.00035 -1.91014 X8 2.58776 -0.00001 0.00000 -0.00044 -0.00048 2.58728 Y8 0.81584 -0.00006 0.00000 -0.00077 -0.00091 0.81493 Z8 -1.44656 0.00008 0.00000 -0.00019 -0.00026 -1.44681 X9 5.16674 -0.00006 0.00000 -0.00033 -0.00036 5.16637 Y9 0.51031 0.00001 0.00000 -0.00043 -0.00061 0.50970 Z9 -0.53584 -0.00003 0.00000 -0.00076 -0.00087 -0.53671 X10 0.52240 0.00000 0.00000 0.00021 0.00016 0.52256 Y10 -4.27571 0.00000 0.00000 0.00059 0.00049 -4.27522 Z10 3.63307 -0.00001 0.00000 0.00060 0.00057 3.63363 X11 1.89269 -0.00001 0.00000 0.00086 0.00092 1.89361 Y11 0.22744 0.00000 0.00000 0.00082 0.00069 0.22813 Z11 5.03671 -0.00002 0.00000 -0.00043 -0.00048 5.03622 X12 -2.88492 -0.00004 0.00000 0.00017 0.00012 -2.88480 Y12 -0.80890 0.00006 0.00000 0.00026 0.00023 -0.80867 Z12 -0.35152 -0.00002 0.00000 -0.00024 -0.00021 -0.35173 X13 -2.02295 -0.00002 0.00000 -0.00004 -0.00004 -2.02299 Y13 1.77640 -0.00002 0.00000 -0.00008 -0.00013 1.77627 Z13 0.32173 0.00000 0.00000 0.00042 0.00043 0.32216 X14 -5.21506 0.00011 0.00000 0.00082 0.00074 -5.21432 Y14 -1.43797 0.00003 0.00000 0.00031 0.00033 -1.43764 Z14 -1.07243 -0.00001 0.00000 -0.00195 -0.00188 -1.07431 X15 -6.74703 -0.00001 0.00000 0.00062 0.00056 -6.74647 Y15 -0.09561 -0.00002 0.00000 -0.00002 0.00002 -0.09559 Z15 -1.24158 0.00001 0.00000 -0.00269 -0.00259 -1.24417 X16 -5.76816 -0.00002 0.00000 0.00080 0.00068 -5.76748 Y16 -3.34615 0.00001 0.00000 0.00036 0.00039 -3.34577 Z16 -1.55112 0.00001 0.00000 -0.00215 -0.00208 -1.55320 X17 -3.39859 0.00006 0.00000 -0.00041 -0.00037 -3.39896 Y17 3.87454 -0.00010 0.00000 -0.00031 -0.00033 3.87421 Z17 0.04089 0.00001 0.00000 0.00154 0.00158 0.04247 X18 -2.73942 -0.00002 0.00000 -0.00087 -0.00078 -2.74021 Y18 5.73678 0.00000 0.00000 -0.00023 -0.00027 5.73651 Z18 0.55201 -0.00001 0.00000 0.00187 0.00189 0.55390 X19 -5.29732 0.00001 0.00000 -0.00062 -0.00059 -5.29791 Y19 3.88242 0.00002 0.00000 -0.00001 0.00000 3.88243 Z19 -0.71143 0.00000 0.00000 0.00212 0.00219 -0.70923 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.002595 0.001800 NO RMS Displacement 0.000854 0.001200 YES Predicted change in Energy=-1.057536D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-287|Freq|RPM6|ZDO|C8H8O2S1|DY815|26-Feb-201 8|0||# freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop= full||Title Card Required||0,1|C,0.540769,-0.128908,1.716482|C,0.33458 4,0.959321,0.714015|C,-0.401987,-1.45735,-0.056438|C,0.170944,-1.36258 1,1.335095|H,-0.676574,-2.480617,-0.380673|H,0.656389,1.952942,1.07396 2|O,0.612566,-1.067251,-1.010988|S,1.369383,0.431725,-0.765484|O,2.734 119,0.270045,-0.283555|H,0.27644,-2.262606,1.922536|H,1.001567,0.12035 5,2.66531|C,-1.526634,-0.428052,-0.186018|C,-1.0705,0.940031,0.170251| C,-2.759689,-0.760941,-0.567503|H,-3.570376,-0.050595,-0.657014|H,-3.0 52379,-1.770708,-0.820817|C,-1.798457,2.050316,0.021639|H,-1.44964,3.0 35774,0.292109|H,-2.803222,2.05449,-0.37647||Version=EM64W-G09RevD.01| State=1-A|HF=-0.034088|RMSD=5.108e-009|RMSF=3.297e-005|ZeroPoint=0.134 4828|Thermal=0.1440757|Dipole=-1.4379747,0.4386458,0.2129389|DipoleDer iv=-0.1153368,0.0040078,-0.0101533,0.0730857,0.172774,-0.2529076,-0.09 34507,-0.1022912,-0.0423304,-0.6384635,0.0752528,0.0072812,-0.057756,- 0.5167642,0.0155604,0.1447098,0.0015555,-0.6063867,0.7920788,0.0368199 ,-0.1374662,-0.2176026,-0.151035,-0.1588988,-0.2888739,-0.0746434,0.46 34865,-0.4067416,-0.0642449,-0.0019504,0.0193627,-0.4536744,0.1647892, 0.0245341,-0.0150274,-0.3025251,0.0144883,-0.0027614,0.0186999,0.03005 41,0.2320333,0.038413,0.0539606,0.1220197,0.0698173,0.1026866,0.049894 9,0.0424768,0.0160371,0.2589691,0.0945994,0.0022422,0.0354317,0.160369 6,-1.003896,-0.3107746,0.0321146,-0.2760929,-0.6629316,-0.0347056,0.23 47811,0.0875372,-0.6659152,2.0632901,0.4290371,-0.327331,0.056208,1.26 50573,0.1450463,0.2412898,0.0954088,1.1002967,-1.2578799,-0.1935521,0. 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 23:44:38 2018.