Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1232. 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 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\ diels-alder- exo-ts2(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 2.71874 -1.13954 -0.45112 C 1.56562 -1.55528 0.12463 C 0.58463 -0.60644 0.64634 C 0.88537 0.81546 0.5138 C 2.13039 1.1974 -0.14338 C 3.01054 0.27164 -0.59291 H 3.45784 -1.84888 -0.82398 H 1.33704 -2.61444 0.2361 H 2.32778 2.26491 -0.24801 H 3.94752 0.55304 -1.06822 O -1.45929 1.1865 -0.55398 S -1.98394 -0.16857 -0.60379 O -3.25498 -0.65123 -0.16752 C -0.04292 1.76568 0.85107 H -0.86728 1.59266 1.53325 H 0.06653 2.80517 0.5646 C -0.6316 -1.04441 1.10563 H -0.88962 -2.09562 1.12545 H -1.2472 -0.46887 1.78914 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 2.718736 -1.139544 -0.451120 2 6 0 1.565616 -1.555284 0.124631 3 6 0 0.584631 -0.606435 0.646341 4 6 0 0.885368 0.815458 0.513800 5 6 0 2.130385 1.197400 -0.143381 6 6 0 3.010544 0.271642 -0.592914 7 1 0 3.457836 -1.848881 -0.823979 8 1 0 1.337039 -2.614436 0.236100 9 1 0 2.327778 2.264913 -0.248008 10 1 0 3.947520 0.553041 -1.068219 11 8 0 -1.459291 1.186495 -0.553980 12 16 0 -1.983940 -0.168572 -0.603791 13 8 0 -3.254976 -0.651230 -0.167520 14 6 0 -0.042916 1.765678 0.851072 15 1 0 -0.867280 1.592663 1.533247 16 1 0 0.066527 2.805166 0.564600 17 6 0 -0.631602 -1.044407 1.105625 18 1 0 -0.889622 -2.095617 1.125445 19 1 0 -1.247195 -0.468871 1.789140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354258 0.000000 3 C 2.458258 1.461105 0.000000 4 C 2.848568 2.496920 1.459380 0.000000 5 C 2.429438 2.822776 2.503365 1.458710 0.000000 6 C 1.448000 2.437283 2.862137 2.457015 1.354174 7 H 1.090161 2.136950 3.458442 3.937759 3.391927 8 H 2.134634 1.089255 2.183228 3.470633 3.911968 9 H 3.432846 3.913267 3.476070 2.182159 1.090640 10 H 2.180726 3.397262 3.948813 3.456649 2.138341 11 O 4.782985 4.138590 2.972034 2.602931 3.613099 12 S 4.804296 3.879809 2.890002 3.232685 4.359533 13 O 6.000343 4.913326 3.925170 4.444977 5.693868 14 C 4.214587 3.760835 2.462245 1.370541 2.456647 15 H 4.925665 4.220516 2.780410 2.171427 3.457356 16 H 4.860724 4.631886 3.451686 2.152213 2.710288 17 C 3.695574 2.459901 1.371854 2.471953 3.770184 18 H 4.052145 2.705879 2.149564 3.463965 4.644817 19 H 4.604039 3.444240 2.163446 2.797109 4.233101 6 7 8 9 10 6 C 0.000000 7 H 2.179468 0.000000 8 H 3.437634 2.491510 0.000000 9 H 2.135008 4.304890 5.002397 0.000000 10 H 1.087669 2.463468 4.306828 2.495359 0.000000 11 O 4.562663 5.784855 4.784429 3.949493 5.468026 12 S 5.013859 5.699548 4.209106 4.963803 5.993216 13 O 6.347393 6.850340 5.010358 6.299009 7.357817 14 C 3.693353 5.303404 4.633343 2.660339 4.591051 15 H 4.615536 6.008941 4.923545 3.719299 5.570524 16 H 4.052878 5.923621 5.576217 2.462816 4.774963 17 C 4.228741 4.592826 2.663947 4.641320 5.314677 18 H 4.875240 4.770904 2.453187 5.590372 5.935107 19 H 4.934661 5.556090 3.700493 4.940038 6.016134 11 12 13 14 15 11 O 0.000000 12 S 1.453941 0.000000 13 O 2.598282 1.427874 0.000000 14 C 2.077436 3.102503 4.146843 0.000000 15 H 2.207253 2.985935 3.691715 1.083916 0.000000 16 H 2.489867 3.796402 4.849232 1.083780 1.811197 17 C 2.901083 2.349044 2.942376 2.882347 2.681892 18 H 3.730583 2.810924 3.058253 3.962549 3.710823 19 H 2.876705 2.521724 2.809441 2.706191 2.111809 16 17 18 19 16 H 0.000000 17 C 3.949595 0.000000 18 H 5.024584 1.082594 0.000000 19 H 3.734258 1.085076 1.792945 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 2.718736 -1.139544 -0.451120 2 6 0 1.565616 -1.555284 0.124631 3 6 0 0.584631 -0.606435 0.646341 4 6 0 0.885368 0.815458 0.513800 5 6 0 2.130385 1.197400 -0.143381 6 6 0 3.010544 0.271642 -0.592914 7 1 0 3.457836 -1.848881 -0.823979 8 1 0 1.337039 -2.614436 0.236100 9 1 0 2.327778 2.264913 -0.248008 10 1 0 3.947520 0.553041 -1.068219 11 8 0 -1.459291 1.186495 -0.553980 12 16 0 -1.983940 -0.168572 -0.603791 13 8 0 -3.254976 -0.651230 -0.167520 14 6 0 -0.042916 1.765678 0.851072 15 1 0 -0.867280 1.592663 1.533247 16 1 0 0.066527 2.805166 0.564600 17 6 0 -0.631602 -1.044407 1.105625 18 1 0 -0.889622 -2.095617 1.125445 19 1 0 -1.247195 -0.468871 1.789140 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113542 0.6908572 0.5919443 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.137666675219 -2.153425503462 -0.852493124222 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 2.958585744771 -2.939060434293 0.235518586513 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 1.104792599322 -1.145995843061 1.221407607300 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 1.673102935102 1.540992566328 0.970941415922 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 C5 Shell 5 SP 6 bf 17 - 20 4.025844033504 2.262758548330 -0.270950693814 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 C6 Shell 6 SP 6 bf 21 - 24 5.689103648107 0.513329606763 -1.120444951509 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 H7 Shell 7 S 6 bf 25 - 25 6.534363375895 -3.493878048664 -1.557094520404 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 H8 Shell 8 S 6 bf 26 - 26 2.526637987491 -4.940567684726 0.446164468819 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 H9 Shell 9 S 6 bf 27 - 27 4.398862569690 4.280065793866 -0.468667069920 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 H10 Shell 10 S 6 bf 28 - 28 7.459731635232 1.045096803872 -2.018641231100 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 O11 Shell 11 SP 6 bf 29 - 32 -2.757660510507 2.242150498529 -1.046870354251 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 S12 Shell 12 SPD 6 bf 33 - 41 -3.749103215069 -0.318555108876 -1.140999502656 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 O13 Shell 13 SP 6 bf 42 - 45 -6.151013081272 -1.230646752327 -0.316566792936 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 C14 Shell 14 SP 6 bf 46 - 49 -0.081099753643 3.336647980697 1.608293128212 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 -1.638921919193 3.009696879167 2.897417052913 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 0.125717373734 5.300995636993 1.066939503472 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 -1.193554612920 -1.973643175587 2.089328584517 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 -1.681141578027 -3.960142225881 2.126782956470 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 -2.356856886247 -0.886037856518 3.380984742236 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 337.3162249993 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.372778251500E-02 A.U. after 21 cycles NFock= 20 Conv=0.67D-08 -V/T= 0.9999 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=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 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 -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99243 1 1 C 1S 0.00815 0.29041 -0.16789 0.37551 -0.14888 2 1PX -0.00532 -0.08267 0.03733 -0.01595 0.09562 3 1PY 0.00230 0.06404 -0.03370 0.06206 0.10134 4 1PZ 0.00229 0.04143 -0.01940 0.00851 -0.04709 5 2 C 1S 0.02044 0.31354 -0.15229 0.15302 -0.36895 6 1PX -0.01011 0.00934 -0.02580 0.16206 0.04618 7 1PY 0.00878 0.11234 -0.04611 0.01500 -0.01341 8 1PZ 0.00328 -0.00476 0.01082 -0.07968 -0.02225 9 3 C 1S 0.06749 0.38694 -0.10599 -0.27090 -0.31984 10 1PX -0.02935 0.04239 -0.05035 0.15110 0.04395 11 1PY 0.00787 0.04435 0.00588 -0.07191 0.19085 12 1PZ -0.00165 -0.03435 0.01765 -0.06424 -0.00616 13 4 C 1S 0.04704 0.38666 -0.09378 -0.29622 0.27741 14 1PX -0.02075 0.01403 -0.05371 0.17129 0.05059 15 1PY -0.01161 -0.05883 0.02784 -0.02852 0.20613 16 1PZ 0.00198 -0.02347 0.01597 -0.07351 -0.03552 17 5 C 1S 0.01235 0.31334 -0.14635 0.12573 0.39194 18 1PX -0.00714 -0.03504 -0.00819 0.14048 -0.02506 19 1PY -0.00487 -0.10196 0.05335 -0.09071 0.00508 20 1PZ 0.00258 0.01688 0.00183 -0.06991 0.01298 21 6 C 1S 0.00692 0.28449 -0.16339 0.35597 0.19455 22 1PX -0.00475 -0.10053 0.04687 -0.03777 -0.05233 23 1PY -0.00079 -0.01983 0.01453 -0.06051 0.13276 24 1PZ 0.00206 0.05062 -0.02433 0.01931 0.02719 25 7 H 1S 0.00148 0.08376 -0.05254 0.14490 -0.06084 26 8 H 1S 0.00777 0.09560 -0.04690 0.04020 -0.16973 27 9 H 1S 0.00348 0.09744 -0.04401 0.02714 0.18068 28 10 H 1S 0.00115 0.08087 -0.05037 0.13529 0.07828 29 11 O 1S 0.40301 0.17225 0.59208 0.15135 0.03339 30 1PX -0.10522 0.01917 -0.04834 -0.06495 0.01665 31 1PY -0.21446 -0.04576 -0.17578 -0.05217 0.01446 32 1PZ 0.01634 0.01604 -0.00723 -0.04666 0.01550 33 12 S 1S 0.62413 -0.03484 0.04119 0.03671 -0.00784 34 1PX -0.15322 0.15557 0.28716 -0.00746 -0.03910 35 1PY 0.12469 0.09536 0.32012 0.08975 0.01915 36 1PZ 0.11732 -0.01004 -0.05770 -0.04703 -0.01498 37 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 38 1D+1 -0.02966 0.01633 0.02716 -0.00320 -0.00484 39 1D-1 -0.01114 0.00664 0.01362 0.00006 0.00207 40 1D+2 0.00545 -0.02478 -0.07262 -0.01774 0.00298 41 1D-2 0.07479 -0.00616 0.00818 0.01074 0.00621 42 13 O 1S 0.47652 -0.24403 -0.49701 -0.03440 0.04954 43 1PX 0.23622 -0.07413 -0.13657 -0.01029 0.00386 44 1PY 0.11708 -0.02569 -0.02515 0.01212 0.00986 45 1PZ -0.06831 0.03243 0.05104 -0.00947 -0.00913 46 14 C 1S 0.03904 0.20251 0.00423 -0.35199 0.29780 47 1PX -0.00704 0.05692 -0.03669 -0.04906 0.08985 48 1PY -0.02376 -0.08028 0.00042 0.08843 -0.01651 49 1PZ -0.00396 -0.02788 -0.00591 0.00473 -0.03659 50 15 H 1S 0.03051 0.07831 0.01719 -0.15477 0.09021 51 16 H 1S 0.00919 0.06776 0.00092 -0.12346 0.14048 52 17 C 1S 0.09248 0.17710 -0.02935 -0.29949 -0.30796 53 1PX -0.01508 0.09345 -0.01913 -0.07318 -0.10422 54 1PY 0.02791 0.04498 0.00930 -0.06395 0.01429 55 1PZ -0.02721 -0.03524 0.00458 0.01835 0.03988 56 18 H 1S 0.03373 0.05443 -0.01882 -0.10067 -0.13834 57 19 H 1S 0.05520 0.06382 -0.00560 -0.13605 -0.09489 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 1 1 C 1S 0.30818 0.26573 0.10561 0.14540 -0.19176 2 1PX -0.08556 0.18384 0.14761 0.00134 -0.05211 3 1PY -0.16064 0.08743 0.17028 -0.11662 0.12763 4 1PZ 0.04254 -0.09418 -0.07207 -0.00368 0.02523 5 2 C 1S 0.26833 -0.20911 -0.29716 -0.04864 0.12729 6 1PX 0.17807 0.11895 0.02563 0.16423 -0.19338 7 1PY -0.03351 -0.05227 0.20079 -0.04618 0.03842 8 1PZ -0.08746 -0.06514 -0.00814 -0.09061 0.09389 9 3 C 1S -0.15308 -0.16656 0.20026 -0.16262 0.13015 10 1PX 0.14889 -0.23833 0.02314 -0.05170 0.10686 11 1PY 0.04239 -0.03094 0.31807 0.09735 -0.10792 12 1PZ -0.06094 0.10571 0.00152 0.00068 -0.07645 13 4 C 1S 0.10516 -0.20156 0.22713 0.13987 -0.15582 14 1PX -0.14443 -0.18321 -0.10338 0.08941 -0.12489 15 1PY 0.13547 0.11250 -0.28260 0.08297 -0.06003 16 1PZ 0.06294 0.08343 0.06119 -0.03755 0.06835 17 5 C 1S -0.29640 -0.17197 -0.28256 0.08111 -0.10916 18 1PX -0.14321 0.15736 -0.06829 -0.15535 0.19428 19 1PY 0.05003 -0.02312 -0.18796 0.05888 -0.06537 20 1PZ 0.07047 -0.08486 0.03766 0.08280 -0.10094 21 6 C 1S -0.25337 0.30968 0.09791 -0.16778 0.18873 22 1PX 0.03509 0.12680 0.06213 -0.05787 0.07495 23 1PY -0.20858 -0.13696 -0.22855 -0.06904 0.10495 24 1PZ -0.01927 -0.06664 -0.03096 0.02954 -0.03903 25 7 H 1S 0.15553 0.17755 0.05646 0.11268 -0.16631 26 8 H 1S 0.11189 -0.08052 -0.25494 -0.02144 0.06552 27 9 H 1S -0.12272 -0.06708 -0.24895 0.04957 -0.06185 28 10 H 1S -0.12188 0.19839 0.04967 -0.12427 0.15277 29 11 O 1S 0.05050 -0.04618 -0.03669 -0.41144 -0.30345 30 1PX 0.03125 0.04679 -0.00922 -0.08625 -0.05600 31 1PY 0.03600 0.02006 -0.03590 -0.24659 -0.16209 32 1PZ 0.03223 0.06667 -0.02040 -0.03961 0.01664 33 12 S 1S -0.03711 0.01419 0.00795 0.41392 0.31697 34 1PX -0.04397 0.04526 -0.00498 0.07479 0.00701 35 1PY 0.01865 -0.04692 0.01637 -0.03753 -0.00532 36 1PZ -0.01788 0.06678 -0.02189 0.00017 -0.04347 37 1D 0 -0.00343 0.01119 -0.00360 0.00861 -0.00013 38 1D+1 -0.00511 0.00717 -0.00103 0.00661 0.00163 39 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 40 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00241 41 1D-2 0.00601 -0.00887 0.00420 -0.00765 -0.00220 42 13 O 1S 0.06762 -0.04544 0.00981 -0.41213 -0.29642 43 1PX -0.00663 0.01564 -0.00520 0.19167 0.15647 44 1PY 0.00847 -0.01254 0.00732 0.05159 0.06851 45 1PZ -0.00957 0.02528 -0.01154 -0.04636 -0.07750 46 14 C 1S 0.37824 0.26299 -0.15397 -0.11639 0.20960 47 1PX 0.01654 -0.09878 0.03094 0.14313 -0.11432 48 1PY 0.00057 0.04045 -0.18318 -0.06415 0.09306 49 1PZ -0.00078 0.05377 0.00329 -0.01970 0.09787 50 15 H 1S 0.16104 0.18874 -0.07485 -0.11662 0.17108 51 16 H 1S 0.17367 0.12866 -0.17568 -0.08340 0.13065 52 17 C 1S -0.32728 0.32720 -0.16772 0.10095 -0.24095 53 1PX -0.03949 -0.09165 0.07832 -0.16433 0.11442 54 1PY 0.00041 0.01057 0.15467 0.00905 0.03073 55 1PZ 0.01143 0.05288 -0.03180 0.01546 -0.11700 56 18 H 1S -0.14468 0.15788 -0.17706 0.06745 -0.15042 57 19 H 1S -0.12880 0.21035 -0.07592 0.10791 -0.17718 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 1 1 C 1S 0.03269 -0.03112 0.18268 0.00426 -0.02844 2 1PX 0.27513 -0.12697 0.10998 0.00955 0.16907 3 1PY -0.18980 -0.27659 -0.12774 0.00342 -0.10032 4 1PZ -0.14156 0.06506 -0.05647 -0.09730 -0.02892 5 2 C 1S 0.00753 0.07970 -0.17719 -0.00424 0.00149 6 1PX -0.12527 0.20478 0.06593 -0.09696 -0.06562 7 1PY -0.25010 -0.18299 0.20865 0.02375 -0.07553 8 1PZ 0.05739 -0.09876 -0.03372 -0.08259 0.11039 9 3 C 1S 0.10299 -0.02736 0.21074 0.00371 0.03514 10 1PX -0.15024 -0.07587 -0.14925 -0.06067 0.17247 11 1PY -0.07303 0.27014 -0.03601 -0.01853 0.08694 12 1PZ 0.06406 0.05656 0.06072 -0.23564 0.05458 13 4 C 1S 0.09592 -0.01551 -0.21243 -0.01720 0.06751 14 1PX -0.11851 -0.18830 0.11581 -0.07690 0.14035 15 1PY 0.14140 -0.20250 -0.13188 -0.00399 -0.14858 16 1PZ 0.05577 0.10834 -0.04903 -0.23941 0.02314 17 5 C 1S 0.00205 0.07564 0.17456 0.00557 0.01402 18 1PX -0.00478 0.25132 0.03362 -0.08447 -0.05738 19 1PY 0.27970 0.06209 0.22375 0.04683 0.00831 20 1PZ 0.00071 -0.12403 -0.01627 -0.08630 0.08612 21 6 C 1S 0.04183 -0.02306 -0.19246 -0.01159 -0.01725 22 1PX 0.32493 -0.00227 -0.13979 0.00300 0.14043 23 1PY 0.04234 0.31659 -0.03664 -0.02905 0.02781 24 1PZ -0.16629 0.00452 0.07112 -0.09383 -0.02216 25 7 H 1S 0.25361 0.03097 0.21562 0.02954 0.12423 26 8 H 1S 0.17876 0.11330 -0.24417 -0.01022 0.07233 27 9 H 1S 0.17838 0.10808 0.25045 0.03102 0.00009 28 10 H 1S 0.25657 0.03838 -0.20745 0.01931 0.09043 29 11 O 1S -0.01704 -0.02840 -0.01985 0.12514 0.22132 30 1PX -0.02628 0.04995 -0.03854 0.42063 -0.07961 31 1PY -0.04988 -0.03386 0.02352 0.08983 0.47029 32 1PZ -0.11509 0.14721 0.01703 0.27905 0.06448 33 12 S 1S 0.00361 -0.03349 0.02013 0.07740 -0.01229 34 1PX -0.01563 0.05018 -0.02916 0.20605 -0.31405 35 1PY 0.03578 0.00324 0.01831 -0.30813 -0.12389 36 1PZ -0.10652 0.12519 -0.02459 0.27354 0.02472 37 1D 0 -0.01297 0.00984 -0.00221 0.01956 0.00900 38 1D+1 -0.00109 0.00387 0.00299 -0.01030 -0.02040 39 1D-1 -0.00620 0.01343 0.00594 0.00224 -0.00240 40 1D+2 -0.00130 0.00340 0.00630 0.03316 0.04815 41 1D-2 0.00734 0.00049 -0.00743 0.03786 -0.02842 42 13 O 1S 0.03601 0.03204 -0.02087 -0.06371 -0.31547 43 1PX -0.04660 -0.01051 0.00252 0.27862 0.38454 44 1PY 0.00606 -0.00707 0.03695 -0.20122 0.17806 45 1PZ -0.05933 0.09076 -0.04090 0.17358 -0.19017 46 14 C 1S -0.05903 -0.05715 0.02329 -0.05254 -0.03551 47 1PX 0.23428 -0.18034 -0.20859 -0.08214 -0.13003 48 1PY -0.11900 -0.26778 0.27718 -0.01641 0.03434 49 1PZ -0.09851 0.13156 0.08000 -0.24777 0.06104 50 15 H 1S -0.18783 0.15700 0.12322 -0.08735 0.08497 51 16 H 1S -0.06891 -0.22919 0.17240 0.00518 -0.01021 52 17 C 1S -0.07089 -0.06154 -0.02578 -0.06327 -0.01150 53 1PX 0.25878 -0.06940 0.28163 -0.06732 -0.09026 54 1PY 0.00765 0.30592 0.17538 -0.00297 -0.04046 55 1PZ -0.12398 0.06832 -0.11833 -0.26250 0.15586 56 18 H 1S -0.07758 -0.20234 -0.17716 -0.01971 0.04168 57 19 H 1S -0.18725 0.13681 -0.10474 -0.11336 0.08603 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 1 1 C 1S -0.02332 0.02695 0.03763 -0.05881 0.00801 2 1PX 0.20302 -0.22862 -0.12249 -0.10159 0.11271 3 1PY 0.01518 0.07472 0.17684 -0.02858 0.30330 4 1PZ -0.07569 0.13370 0.05221 0.03698 0.10510 5 2 C 1S 0.02207 0.06662 0.00118 0.05271 0.06195 6 1PX -0.19074 0.11509 0.05727 0.08160 -0.08318 7 1PY -0.00745 0.43538 -0.00571 -0.11334 -0.10033 8 1PZ 0.12514 -0.02580 -0.03862 -0.04607 0.21006 9 3 C 1S 0.02189 0.05036 -0.03270 0.02936 -0.03619 10 1PX 0.19949 0.19948 -0.21617 -0.09594 0.00941 11 1PY -0.03160 -0.01130 -0.16552 0.11224 -0.15910 12 1PZ -0.06476 -0.05140 0.09514 0.05436 0.16813 13 4 C 1S 0.02508 -0.03890 -0.03186 -0.00670 -0.05852 14 1PX 0.20676 -0.13895 -0.14171 0.08175 0.13449 15 1PY -0.06152 0.03758 0.26098 -0.05182 0.17106 16 1PZ -0.04437 0.09128 0.04451 -0.11529 0.11267 17 5 C 1S 0.02203 -0.06571 -0.00337 -0.07175 0.04170 18 1PX -0.15986 0.05982 0.04452 -0.07652 -0.06095 19 1PY 0.09066 0.44764 -0.00642 -0.10645 0.13164 20 1PZ 0.11883 -0.02128 -0.03986 -0.00670 0.19122 21 6 C 1S -0.02296 -0.03169 0.03747 0.05231 0.02149 22 1PX 0.17134 0.28857 -0.16327 0.09457 0.01680 23 1PY -0.10718 -0.03476 -0.10615 0.05680 -0.30624 24 1PZ -0.05840 -0.13634 0.06925 -0.07940 0.14960 25 7 H 1S 0.10241 -0.16875 -0.14374 -0.08174 -0.11740 26 8 H 1S 0.05580 -0.28768 -0.01039 0.08340 0.13060 27 9 H 1S 0.04868 0.29748 -0.00163 -0.11613 0.09891 28 10 H 1S 0.09389 0.19810 -0.12680 0.12680 -0.08606 29 11 O 1S -0.16458 0.02512 0.01460 -0.00384 0.05783 30 1PX -0.19823 -0.01108 -0.20883 -0.02435 0.17641 31 1PY -0.20192 0.03691 0.17312 0.03481 -0.02625 32 1PZ 0.33168 -0.03084 0.28039 -0.05409 -0.05892 33 12 S 1S -0.08459 -0.01279 -0.09969 -0.00941 0.04064 34 1PX 0.06171 -0.02729 -0.21434 -0.00941 0.10210 35 1PY 0.22065 -0.00729 0.14118 0.03337 -0.15836 36 1PZ 0.34473 0.01222 0.26333 0.04899 -0.03997 37 1D 0 0.02519 0.00339 0.01996 0.01325 -0.00744 38 1D+1 -0.00739 -0.00589 -0.02287 -0.00838 0.00145 39 1D-1 0.03561 -0.00642 0.02981 -0.00828 -0.01528 40 1D+2 -0.04121 0.00033 0.02528 0.00630 -0.00606 41 1D-2 -0.03918 -0.00125 -0.06340 -0.01592 0.05733 42 13 O 1S 0.08896 -0.02425 -0.14030 -0.00533 0.01100 43 1PX -0.13373 0.03734 0.13287 0.00411 0.10335 44 1PY 0.13579 0.01142 0.36543 0.06516 -0.26207 45 1PZ 0.40532 0.00892 0.15475 0.07319 -0.04534 46 14 C 1S -0.02898 -0.02076 -0.01277 -0.02966 -0.03302 47 1PX -0.12105 0.11884 0.16006 0.17489 -0.02598 48 1PY 0.07113 -0.04012 -0.19329 0.42929 -0.11914 49 1PZ 0.10512 -0.05700 -0.09978 -0.26522 0.13858 50 15 H 1S 0.11015 -0.09509 -0.11405 -0.27054 0.09132 51 16 H 1S 0.00423 -0.01014 -0.11658 0.35521 -0.13448 52 17 C 1S -0.04931 0.01752 0.00553 0.03640 -0.03574 53 1PX -0.14356 -0.15051 0.23126 -0.02178 0.04187 54 1PY 0.00272 0.00557 0.08245 0.42862 0.35501 55 1PZ 0.06609 0.12165 -0.08422 0.12044 0.14600 56 18 H 1S -0.00233 0.02402 -0.09945 -0.26705 -0.26893 57 19 H 1S 0.08130 0.12169 -0.09428 0.22141 0.17232 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42761 1 1 C 1S 0.00770 -0.02965 0.00486 0.01692 -0.00621 2 1PX 0.10790 -0.27343 -0.08996 0.02538 -0.01669 3 1PY -0.15889 0.04001 0.02178 0.30216 -0.04339 4 1PZ 0.29497 0.12311 -0.25728 0.06158 0.02582 5 2 C 1S 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1PZ 1.06149 25 7 H 1S 0.85873 26 8 H 1S 0.83941 27 9 H 1S 0.85668 28 10 H 1S 0.84551 29 11 O 1S 1.88482 30 1PX 1.62246 31 1PY 1.50554 32 1PZ 1.62598 33 12 S 1S 1.88046 34 1PX 0.80203 35 1PY 0.82766 36 1PZ 0.81834 37 1D 0 0.07276 38 1D+1 0.05374 39 1D-1 0.04770 40 1D+2 0.09634 41 1D-2 0.20282 42 13 O 1S 1.87490 43 1PX 1.49497 44 1PY 1.62549 45 1PZ 1.63783 46 14 C 1S 1.13750 47 1PX 0.96649 48 1PY 1.06761 49 1PZ 0.91754 50 15 H 1S 0.85241 51 16 H 1S 0.85223 52 17 C 1S 1.12853 53 1PX 1.08292 54 1PY 1.17446 55 1PZ 1.15755 56 18 H 1S 0.82331 57 19 H 1S 0.82142 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055098 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259799 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795482 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142562 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069772 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221145 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858728 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839413 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856678 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845513 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.638807 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.801848 13 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.633185 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.089136 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852407 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852235 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.543467 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823307 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 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.821416 Mulliken charges: 1 1 C -0.055098 2 C -0.259799 3 C 0.204518 4 C -0.142562 5 C -0.069772 6 C -0.221145 7 H 0.141272 8 H 0.160587 9 H 0.143322 10 H 0.154487 11 O -0.638807 12 S 1.198152 13 O -0.633185 14 C -0.089136 15 H 0.147593 16 H 0.147765 17 C -0.543467 18 H 0.176693 19 H 0.178584 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086174 2 C -0.099212 3 C 0.204518 4 C -0.142562 5 C 0.073550 6 C -0.066659 11 O -0.638807 12 S 1.198152 13 O -0.633185 14 C 0.206223 17 C -0.188191 APT charges: 1 1 C 0.118601 2 C -0.407809 3 C 0.488942 4 C -0.430158 5 C 0.039192 6 C -0.439000 7 H 0.172897 8 H 0.183926 9 H 0.161256 10 H 0.201005 11 O -0.536317 12 S 1.399854 13 O -0.835910 14 C 0.039401 15 H 0.129418 16 H 0.185737 17 C -0.885592 18 H 0.227719 19 H 0.186820 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291498 2 C -0.223883 3 C 0.488942 4 C -0.430158 5 C 0.200448 6 C -0.237995 11 O -0.536317 12 S 1.399854 13 O -0.835910 14 C 0.354557 17 C -0.471052 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8205 Y= 0.5584 Z= -0.3803 Tot= 2.9003 N-N= 3.373162249993D+02 E-N=-6.031492492032D+02 KE=-3.430471559160D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168735 -0.903631 2 O -1.101676 -1.079847 3 O -1.080561 -0.893062 4 O -1.018450 -1.014049 5 O -0.992433 -1.003332 6 O -0.905683 -0.908851 7 O -0.848907 -0.859793 8 O -0.775896 -0.777238 9 O -0.747678 -0.660449 10 O -0.716777 -0.679375 11 O -0.636858 -0.621374 12 O -0.613533 -0.578995 13 O -0.593756 -0.609627 14 O -0.561412 -0.453689 15 O -0.544897 -0.420811 16 O -0.540172 -0.425707 17 O -0.531518 -0.525534 18 O -0.518624 -0.427109 19 O -0.513119 -0.530803 20 O -0.496814 -0.469510 21 O -0.481656 -0.445771 22 O -0.457806 -0.442639 23 O -0.443671 -0.332510 24 O -0.436216 -0.436626 25 O -0.427615 -0.277545 26 O -0.401411 -0.384026 27 O -0.380389 -0.366194 28 O -0.343876 -0.288714 29 O -0.312835 -0.335545 30 V -0.038823 -0.289050 31 V -0.013121 -0.177998 32 V 0.022819 -0.163624 33 V 0.030636 -0.238916 34 V 0.040733 -0.195659 35 V 0.088662 -0.205861 36 V 0.100917 -0.068898 37 V 0.138643 -0.214489 38 V 0.140114 -0.210250 39 V 0.156066 -0.225794 40 V 0.165490 -0.197082 41 V 0.179584 -0.216214 42 V 0.185502 -0.207822 43 V 0.189862 -0.214366 44 V 0.203148 -0.217395 45 V 0.205689 -0.239005 46 V 0.209841 -0.244583 47 V 0.210875 -0.255885 48 V 0.212360 -0.238424 49 V 0.219695 -0.221973 50 V 0.221229 -0.212581 51 V 0.222686 -0.224491 52 V 0.234456 -0.256055 53 V 0.279215 -0.063813 54 V 0.288616 -0.119637 55 V 0.294511 -0.095717 56 V 0.299855 -0.102749 57 V 0.331061 -0.035810 Total kinetic energy from orbitals=-3.430471559160D+01 Exact polarizability: 159.974 11.122 117.255 -17.453 0.061 47.191 Approx polarizability: 127.266 14.941 106.598 -18.810 -1.835 37.928 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 --- -351.7251 -1.4439 -0.4160 -0.1471 0.3086 0.5336 Low frequencies --- 1.3235 66.1129 96.0116 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2695321 37.4141443 41.2737871 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 -- -351.7251 66.1129 96.0116 Red. masses -- 7.2552 7.5119 5.8483 Frc consts -- 0.5288 0.0193 0.0318 IR Inten -- 33.3642 3.0370 0.9187 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.11 0.05 0.03 0.22 -0.02 0.22 2 6 -0.02 0.02 0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 3 6 0.00 0.02 -0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 4 6 -0.02 -0.06 -0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 5 6 -0.05 -0.01 0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 6 6 -0.01 -0.01 0.02 0.16 0.06 0.21 0.11 -0.02 0.03 7 1 0.00 0.00 0.03 0.14 0.08 0.04 0.34 -0.01 0.43 8 1 0.00 0.02 0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 9 1 -0.05 -0.01 0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 10 1 0.00 0.03 0.05 0.23 0.09 0.38 0.11 0.00 0.04 11 8 0.23 0.06 0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 12 16 0.12 -0.04 0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 13 8 0.02 0.05 0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.03 14 6 -0.31 -0.10 -0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 15 1 0.02 -0.04 0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 16 1 -0.39 -0.14 -0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 17 6 -0.20 0.08 -0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 18 1 -0.14 0.06 -0.26 0.04 -0.07 -0.18 0.06 -0.07 -0.18 19 1 0.04 -0.06 0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 4 5 6 A A A Frequencies -- 107.7819 158.3542 218.3020 Red. masses -- 4.9991 13.1321 5.5490 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9397 6.9540 38.8396 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.04 -0.05 -0.05 0.08 0.02 0.01 -0.06 2 6 0.13 -0.02 0.16 -0.07 -0.05 0.03 0.03 -0.05 -0.09 3 6 0.03 -0.08 0.08 -0.10 -0.04 -0.05 0.05 -0.10 0.06 4 6 -0.06 -0.06 0.06 -0.11 -0.03 -0.01 -0.09 -0.09 -0.07 5 6 -0.17 0.01 -0.11 -0.11 -0.04 -0.02 -0.06 -0.03 0.03 6 6 -0.14 0.07 -0.16 -0.09 -0.05 0.04 0.03 0.02 0.10 7 1 0.11 0.09 0.08 0.00 -0.05 0.16 0.01 0.05 -0.16 8 1 0.27 -0.04 0.32 -0.07 -0.05 0.05 0.03 -0.06 -0.21 9 1 -0.29 0.02 -0.22 -0.12 -0.04 -0.06 -0.09 -0.02 0.07 10 1 -0.24 0.12 -0.33 -0.08 -0.04 0.04 0.08 0.08 0.25 11 8 0.16 -0.04 -0.10 -0.12 0.22 -0.12 -0.04 0.13 -0.09 12 16 0.03 0.01 -0.06 0.11 0.14 -0.18 0.01 0.13 0.06 13 8 -0.03 0.25 0.04 0.47 -0.23 0.49 0.04 0.00 -0.08 14 6 -0.07 -0.10 0.12 -0.07 -0.03 0.05 -0.18 -0.11 -0.22 15 1 -0.06 -0.16 0.12 -0.11 -0.06 0.00 -0.12 -0.06 -0.13 16 1 -0.11 -0.09 0.17 -0.04 -0.01 0.13 -0.22 -0.13 -0.33 17 6 0.03 -0.14 0.02 -0.11 -0.04 -0.13 0.18 -0.13 0.32 18 1 0.07 -0.15 -0.02 -0.16 -0.04 -0.20 0.17 -0.13 0.37 19 1 -0.06 -0.17 -0.05 -0.17 -0.08 -0.15 0.15 -0.08 0.22 7 8 9 A A A Frequencies -- 239.2854 291.8176 304.0056 Red. masses -- 3.7028 10.5485 10.8867 Frc consts -- 0.1249 0.5293 0.5928 IR Inten -- 8.2945 42.1465 109.5436 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.15 -0.03 -0.01 -0.06 -0.01 0.02 0.01 2 6 0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 0.02 -0.05 3 6 0.09 0.00 0.13 0.05 0.02 0.06 0.01 0.03 0.03 4 6 0.08 -0.01 0.12 0.01 0.02 -0.06 0.04 0.01 -0.02 5 6 0.12 -0.01 0.19 0.03 0.00 -0.01 -0.01 0.03 -0.07 6 6 -0.03 -0.01 -0.12 0.05 -0.02 0.06 0.04 0.02 0.04 7 1 -0.13 -0.01 -0.33 -0.10 -0.02 -0.19 -0.02 0.02 0.00 8 1 0.22 0.00 0.38 -0.04 0.00 -0.04 -0.10 0.03 -0.16 9 1 0.24 -0.01 0.42 0.07 0.00 0.03 -0.05 0.03 -0.16 10 1 -0.10 0.00 -0.25 0.12 -0.03 0.18 0.08 0.00 0.11 11 8 -0.05 0.03 -0.01 -0.26 0.00 0.39 0.47 -0.19 0.20 12 16 -0.08 0.04 -0.04 0.08 -0.16 -0.30 -0.25 0.13 -0.20 13 8 -0.02 -0.06 0.03 0.00 0.31 0.11 0.01 -0.22 0.09 14 6 -0.03 -0.02 -0.14 -0.07 -0.05 -0.06 -0.05 -0.07 0.01 15 1 -0.06 0.05 -0.14 0.05 -0.10 0.09 0.14 -0.14 0.24 16 1 -0.06 -0.05 -0.28 -0.23 -0.06 -0.18 -0.19 -0.07 -0.04 17 6 0.00 0.00 -0.08 0.09 0.06 0.19 0.05 0.12 0.18 18 1 0.00 0.00 -0.16 0.11 0.08 0.43 -0.03 0.15 0.34 19 1 -0.06 -0.04 -0.11 0.02 0.23 -0.03 0.02 0.30 -0.02 10 11 12 A A A Frequencies -- 348.0495 419.6485 436.5606 Red. masses -- 2.7379 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6164 4.4556 8.3236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 -0.07 -0.09 -0.06 0.08 -0.05 0.15 2 6 -0.03 0.03 0.00 -0.03 0.04 0.07 -0.08 0.02 -0.13 3 6 -0.05 0.01 0.04 0.06 0.15 0.03 0.03 0.07 -0.01 4 6 -0.06 0.02 0.02 0.00 0.15 -0.06 0.08 0.07 0.14 5 6 -0.04 -0.01 0.00 0.04 0.01 -0.08 0.06 -0.01 0.05 6 6 -0.02 0.01 0.03 0.03 -0.10 0.08 -0.07 -0.05 -0.13 7 1 -0.04 0.00 0.00 -0.20 -0.14 -0.22 0.21 -0.07 0.48 8 1 -0.04 0.03 -0.03 -0.12 0.06 0.14 -0.23 0.04 -0.29 9 1 -0.05 -0.01 -0.03 0.13 -0.02 -0.16 0.08 -0.02 -0.02 10 1 -0.01 0.01 0.05 0.14 -0.16 0.24 -0.24 -0.07 -0.47 11 8 0.05 -0.04 0.10 0.01 0.00 -0.03 -0.02 0.01 0.00 12 16 0.00 0.01 -0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 13 8 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 14 6 0.10 0.21 -0.11 -0.13 -0.01 0.09 -0.09 -0.01 -0.03 15 1 0.06 0.48 -0.10 -0.04 -0.28 0.13 -0.11 -0.07 -0.06 16 1 0.29 0.14 -0.30 -0.36 0.04 0.22 -0.20 -0.02 -0.09 17 6 0.03 -0.24 -0.01 0.11 -0.08 -0.06 0.08 -0.03 0.02 18 1 0.21 -0.29 -0.20 0.34 -0.14 -0.22 0.13 -0.04 -0.13 19 1 -0.14 -0.46 0.00 -0.06 -0.31 -0.04 0.08 -0.15 0.11 13 14 15 A A A Frequencies -- 448.2717 489.3986 558.2156 Red. masses -- 2.8238 4.8023 6.7800 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6060 0.5121 1.3803 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 -0.16 -0.08 0.25 -0.04 -0.13 2 6 -0.02 0.02 -0.06 0.13 -0.14 -0.06 0.12 0.33 -0.05 3 6 0.09 -0.02 0.22 0.18 -0.02 -0.08 -0.15 0.05 0.05 4 6 0.10 -0.03 0.19 -0.15 0.07 0.10 -0.16 0.02 0.06 5 6 -0.07 -0.02 -0.14 -0.18 -0.06 0.07 -0.03 -0.35 0.02 6 6 0.07 0.01 0.08 -0.17 -0.08 0.11 0.24 -0.08 -0.12 7 1 -0.11 0.02 -0.24 0.18 -0.03 -0.17 0.10 -0.22 -0.05 8 1 -0.16 0.01 -0.39 0.03 -0.11 -0.03 0.13 0.31 0.00 9 1 -0.30 -0.01 -0.52 -0.11 -0.08 -0.03 -0.01 -0.33 0.05 10 1 0.08 0.03 0.12 -0.18 0.08 0.14 0.18 0.17 -0.07 11 8 -0.04 0.02 -0.04 0.02 -0.02 0.01 0.00 0.01 -0.01 12 16 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 13 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 14 6 0.03 -0.03 -0.02 -0.07 0.20 0.04 -0.12 0.08 0.09 15 1 0.07 0.08 0.05 -0.15 0.41 0.00 -0.14 0.10 0.08 16 1 -0.05 -0.09 -0.29 0.11 0.16 -0.07 -0.07 0.09 0.12 17 6 -0.05 0.04 -0.07 0.14 0.15 -0.09 -0.15 0.00 0.09 18 1 -0.14 0.05 -0.26 -0.03 0.20 0.05 -0.13 0.00 0.11 19 1 -0.05 -0.02 -0.01 0.28 0.36 -0.13 -0.15 -0.01 0.10 16 17 18 A A A Frequencies -- 707.5603 712.6926 747.5037 Red. masses -- 1.4224 1.7259 1.1258 Frc consts -- 0.4196 0.5165 0.3706 IR Inten -- 21.3537 0.7133 7.5459 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.03 0.00 0.05 0.00 0.00 0.01 2 6 -0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 3 6 0.05 -0.01 0.10 0.07 -0.01 0.16 -0.03 0.00 -0.05 4 6 -0.05 -0.01 -0.11 -0.07 0.00 -0.13 0.02 0.01 0.05 5 6 -0.01 0.00 0.02 0.02 0.00 0.03 0.01 0.00 0.01 6 6 -0.03 0.00 -0.04 -0.01 0.00 -0.03 0.01 0.00 0.01 7 1 0.08 0.01 0.14 -0.06 0.01 -0.12 -0.05 0.00 -0.09 8 1 -0.05 -0.01 -0.12 -0.23 -0.01 -0.49 -0.04 0.01 -0.08 9 1 0.17 0.00 0.37 0.04 0.00 0.09 -0.05 0.00 -0.10 10 1 0.02 0.01 0.08 -0.10 0.00 -0.21 -0.05 -0.01 -0.10 11 8 -0.01 0.00 -0.03 0.01 -0.01 0.02 0.00 0.01 -0.01 12 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.02 0.07 -0.01 0.01 -0.02 0.00 0.00 0.01 15 1 0.40 0.08 0.52 -0.20 -0.09 -0.27 0.13 0.04 0.18 16 1 -0.31 -0.08 -0.43 0.23 0.11 0.45 -0.15 -0.05 -0.24 17 6 -0.01 0.01 -0.01 -0.02 0.01 -0.05 0.00 -0.04 -0.04 18 1 -0.05 0.02 -0.14 0.10 -0.02 0.15 0.28 -0.09 0.62 19 1 -0.02 -0.03 0.01 -0.23 0.07 -0.29 -0.29 0.19 -0.47 19 20 21 A A A Frequencies -- 813.7900 822.3790 855.4547 Red. masses -- 1.2854 5.2310 2.8850 Frc consts -- 0.5016 2.0844 1.2439 IR Inten -- 51.7022 5.3832 28.6526 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.21 0.22 0.12 -0.04 0.04 0.02 2 6 0.04 0.01 0.05 -0.09 -0.19 0.07 -0.06 0.14 0.04 3 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 0.07 0.11 -0.04 4 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 0.01 -0.13 -0.02 5 6 0.03 0.02 0.06 0.03 -0.22 0.01 -0.11 -0.10 0.05 6 6 0.00 -0.01 0.07 0.29 0.09 -0.12 -0.05 -0.01 0.02 7 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 -0.12 -0.05 0.04 8 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 -0.17 0.16 0.04 9 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 -0.18 -0.08 0.14 10 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 -0.08 0.11 0.05 11 8 0.00 0.01 -0.01 0.00 0.00 -0.01 0.03 0.12 -0.03 12 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 13 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.07 -0.04 0.02 14 6 0.02 0.01 0.01 -0.11 0.10 0.07 0.07 -0.12 -0.01 15 1 0.15 -0.02 0.17 -0.09 0.25 0.12 0.13 0.14 0.11 16 1 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 0.50 -0.13 0.03 17 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 0.11 0.09 -0.04 18 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 0.56 -0.04 0.05 19 1 0.15 -0.08 0.24 0.34 0.16 0.01 0.10 -0.18 0.15 22 23 24 A A A Frequencies -- 893.3462 897.8427 945.4777 Red. masses -- 4.4554 1.6005 1.5382 Frc consts -- 2.0950 0.7602 0.8101 IR Inten -- 84.3181 16.3228 6.3012 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.03 0.00 -0.07 0.03 -0.02 0.01 2 6 0.06 -0.12 0.03 -0.04 -0.04 -0.11 0.02 -0.10 -0.03 3 6 -0.02 -0.05 0.00 0.04 -0.01 0.08 -0.03 0.02 -0.02 4 6 0.04 0.06 0.05 -0.03 0.00 -0.06 -0.02 0.00 0.01 5 6 0.06 0.09 -0.07 0.04 0.00 0.07 0.03 0.04 -0.05 6 6 0.01 0.00 -0.07 0.04 0.00 0.06 0.04 0.02 0.00 7 1 0.08 0.06 -0.08 0.20 0.03 0.33 0.02 0.06 -0.18 8 1 -0.03 -0.13 -0.33 0.31 -0.04 0.53 0.08 -0.09 0.02 9 1 0.25 0.07 0.09 -0.22 0.00 -0.42 0.10 0.04 0.12 10 1 0.21 -0.10 0.26 -0.16 0.01 -0.32 0.01 -0.03 -0.11 11 8 0.10 0.29 -0.03 0.02 0.05 -0.01 -0.01 -0.02 0.00 12 16 0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 0.01 0.00 13 8 -0.19 -0.09 0.06 -0.04 -0.02 0.01 0.01 0.01 0.00 14 6 -0.06 0.11 0.02 0.00 0.03 0.00 -0.06 -0.04 0.06 15 1 0.05 0.10 0.16 0.08 -0.04 0.08 -0.17 0.38 -0.02 16 1 0.05 0.17 0.30 -0.03 0.06 0.10 0.23 -0.12 -0.20 17 6 -0.10 -0.08 0.04 -0.02 0.01 0.00 -0.05 0.11 0.05 18 1 -0.03 -0.09 0.35 0.10 -0.02 0.02 0.42 -0.05 -0.18 19 1 0.14 -0.12 0.31 -0.15 -0.07 -0.06 -0.46 -0.40 0.05 25 26 27 A A A Frequencies -- 955.6366 962.5817 985.6931 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0112 1.4700 3.7762 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 2 6 0.04 -0.08 0.03 -0.03 -0.02 -0.07 0.05 -0.01 0.09 3 6 -0.03 0.01 -0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 4 6 0.03 0.01 0.01 0.03 0.01 0.04 0.01 0.00 0.02 5 6 -0.03 -0.08 0.07 -0.09 -0.04 -0.10 -0.04 -0.01 -0.07 6 6 -0.03 0.02 -0.05 0.02 0.00 0.07 0.06 0.00 0.12 7 1 0.10 0.11 0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 8 1 -0.04 -0.08 -0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 9 1 -0.21 -0.06 -0.16 0.23 -0.03 0.55 0.13 -0.01 0.28 10 1 0.10 0.15 0.28 -0.18 0.08 -0.28 -0.23 0.02 -0.43 11 8 -0.01 -0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 12 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 8 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 14 6 0.06 0.06 -0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 15 1 0.21 -0.45 0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 16 1 -0.34 0.14 0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 17 6 -0.02 0.08 0.03 0.00 0.01 0.00 -0.01 0.01 0.00 18 1 0.31 -0.04 -0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 19 1 -0.26 -0.27 0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 28 29 30 A A A Frequencies -- 1040.5407 1058.0261 1106.3709 Red. masses -- 1.3833 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.5018 19.8733 4.0105 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 0.16 0.02 2 6 0.01 0.01 0.02 0.00 0.00 0.00 0.03 0.06 -0.01 3 6 -0.02 0.00 -0.04 0.00 0.00 0.01 0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.02 0.03 -0.01 5 6 -0.01 -0.01 0.01 -0.01 -0.02 0.01 0.01 -0.06 0.00 6 6 0.00 0.01 0.00 -0.01 0.00 0.00 -0.10 -0.13 0.05 7 1 -0.01 -0.02 0.03 0.00 0.01 0.00 0.07 0.29 -0.03 8 1 -0.07 0.02 -0.07 0.01 0.00 -0.01 0.53 -0.07 -0.28 9 1 -0.04 -0.01 -0.01 -0.03 -0.01 -0.02 0.49 -0.18 -0.27 10 1 -0.01 0.02 0.00 -0.01 0.04 0.02 -0.04 -0.34 0.02 11 8 0.03 0.05 0.01 0.02 0.03 0.02 0.00 0.00 0.00 12 16 0.03 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 13 8 -0.07 -0.03 0.02 -0.04 -0.02 0.01 0.01 0.00 0.00 14 6 0.01 -0.02 0.01 0.08 0.01 0.09 -0.01 -0.01 0.01 15 1 -0.07 -0.02 -0.10 -0.43 -0.16 -0.56 -0.02 0.05 0.01 16 1 -0.06 -0.04 -0.11 -0.38 -0.10 -0.47 0.05 -0.02 -0.02 17 6 0.08 -0.01 0.09 -0.02 0.01 -0.03 0.00 0.02 0.01 18 1 -0.31 0.08 -0.54 0.11 -0.02 0.13 0.05 0.00 -0.05 19 1 -0.43 0.20 -0.55 0.11 -0.06 0.15 -0.06 -0.02 -0.02 31 32 33 A A A Frequencies -- 1166.9197 1178.5261 1194.4452 Red. masses -- 1.3701 11.5452 1.0587 Frc consts -- 1.0992 9.4478 0.8900 IR Inten -- 11.9904 266.7632 1.8194 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 3 6 -0.02 0.08 0.02 -0.01 0.02 0.01 0.01 -0.04 -0.01 4 6 0.05 0.06 -0.04 0.00 0.04 0.01 0.03 0.03 -0.01 5 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 -0.01 0.01 0.01 6 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.34 0.45 -0.17 0.13 0.19 -0.07 -0.36 -0.48 0.18 8 1 -0.29 0.02 0.15 -0.11 0.02 0.07 0.24 -0.08 -0.12 9 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 0.27 -0.05 -0.14 10 1 -0.13 0.53 0.07 -0.05 0.21 0.02 -0.14 0.63 0.08 11 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 12 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 13 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 14 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 -0.01 0.00 0.00 15 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 0.04 0.01 16 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 0.03 0.00 -0.01 17 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 18 1 -0.18 0.01 0.07 -0.03 0.01 0.25 0.02 -0.01 0.00 19 1 0.04 0.05 -0.01 0.11 -0.12 0.20 -0.03 -0.03 0.01 34 35 36 A A A Frequencies -- 1271.4442 1301.9208 1322.5813 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0050 27.1090 23.0335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 0.04 0.00 -0.02 0.02 0.01 2 6 -0.01 -0.03 0.01 0.03 -0.02 -0.01 -0.02 0.04 0.01 3 6 -0.04 0.10 0.03 0.05 0.03 -0.02 0.03 -0.06 -0.02 4 6 0.06 0.07 -0.04 0.03 0.04 -0.02 0.04 -0.03 -0.02 5 6 0.00 -0.03 0.00 -0.03 -0.03 0.02 0.04 0.00 -0.02 6 6 -0.01 -0.02 0.00 -0.01 0.00 0.01 -0.01 -0.06 0.01 7 1 0.05 0.05 -0.03 -0.13 -0.15 0.06 0.08 0.14 -0.04 8 1 0.60 -0.19 -0.30 -0.06 0.01 0.03 -0.07 0.05 0.04 9 1 -0.57 0.11 0.29 -0.12 0.00 0.06 -0.21 0.05 0.11 10 1 -0.03 0.08 0.02 0.02 -0.16 -0.01 -0.08 0.23 0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.03 0.01 0.00 -0.01 0.01 0.01 -0.01 -0.01 15 1 -0.01 0.08 0.01 0.01 -0.09 -0.01 -0.12 0.61 -0.01 16 1 0.10 -0.04 -0.03 0.15 -0.04 -0.09 -0.52 0.14 0.33 17 6 -0.01 -0.03 0.00 0.03 0.00 -0.01 0.02 0.02 0.00 18 1 -0.05 -0.01 0.00 -0.57 0.16 0.36 -0.10 0.04 0.07 19 1 0.11 0.13 -0.01 -0.33 -0.51 0.10 -0.11 -0.16 0.02 37 38 39 A A A Frequencies -- 1359.6748 1382.1725 1448.0939 Red. masses -- 1.9050 1.9546 6.5207 Frc consts -- 2.0749 2.2001 8.0564 IR Inten -- 7.2005 14.5407 16.7491 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 0.01 0.14 -0.01 0.00 0.19 0.00 2 6 0.08 -0.09 -0.04 0.06 -0.01 -0.03 0.18 -0.15 -0.09 3 6 -0.04 0.09 0.03 0.04 -0.09 -0.02 -0.11 0.35 0.06 4 6 0.08 0.06 -0.05 0.07 0.07 -0.03 -0.25 -0.28 0.12 5 6 -0.10 -0.06 0.05 0.05 -0.02 -0.03 0.22 0.06 -0.12 6 6 -0.03 0.07 0.01 -0.04 -0.14 0.02 -0.07 -0.18 0.03 7 1 -0.28 -0.36 0.14 -0.14 -0.09 0.07 -0.29 -0.25 0.14 8 1 -0.21 0.01 0.11 -0.45 0.13 0.22 -0.07 -0.02 0.04 9 1 0.13 -0.09 -0.06 -0.48 0.10 0.25 -0.02 0.05 0.02 10 1 0.08 -0.42 -0.04 -0.09 0.15 0.05 -0.15 0.39 0.08 11 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.04 -0.07 -0.01 -0.06 0.05 0.03 0.05 0.01 -0.02 15 1 -0.06 0.45 -0.02 -0.01 -0.20 0.02 0.02 -0.12 -0.02 16 1 -0.27 0.03 0.20 0.29 -0.03 -0.17 -0.22 0.02 0.09 17 6 -0.06 -0.04 0.02 -0.08 -0.02 0.04 0.05 -0.02 -0.03 18 1 0.11 -0.07 -0.09 0.24 -0.10 -0.15 -0.22 0.09 0.10 19 1 0.13 0.23 -0.02 0.04 0.17 -0.03 0.06 0.04 0.00 40 41 42 A A A Frequencies -- 1572.6836 1651.0627 1658.7855 Red. masses -- 8.3348 9.6259 9.8552 Frc consts -- 12.1459 15.4603 15.9771 IR Inten -- 140.3601 98.4985 18.0610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.05 -0.05 0.00 0.02 0.35 0.24 -0.17 2 6 0.17 0.03 -0.08 -0.03 0.02 0.01 -0.32 -0.13 0.16 3 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 -0.21 -0.05 0.09 4 6 -0.24 0.39 0.09 -0.37 0.26 0.15 -0.06 0.09 0.02 5 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 -0.25 0.26 0.13 6 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 0.20 -0.37 -0.10 7 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 0.19 -0.03 -0.10 8 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 -0.09 -0.16 0.03 9 1 -0.22 0.01 0.10 -0.07 0.08 0.02 -0.01 0.18 0.00 10 1 -0.07 0.08 0.03 0.06 0.09 -0.03 0.17 -0.10 -0.09 11 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 12 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 0.08 -0.08 -0.03 15 1 0.22 0.06 0.05 0.19 0.07 -0.08 0.06 0.02 -0.03 16 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 -0.05 0.02 17 6 0.20 0.14 -0.14 -0.32 -0.12 0.15 0.18 0.06 -0.08 18 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 0.09 0.03 19 1 0.15 -0.18 0.13 -0.15 0.14 0.05 0.10 -0.07 -0.04 43 44 45 A A A Frequencies -- 1734.2673 2707.7568 2709.9222 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0369 4.7355 4.7331 IR Inten -- 48.6900 34.7758 63.6527 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.27 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 8 1 0.04 -0.18 -0.02 0.00 -0.01 0.00 0.01 0.05 -0.01 9 1 -0.11 -0.14 0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 10 1 -0.09 -0.25 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.02 -0.01 -0.05 -0.05 0.05 -0.01 -0.01 0.01 15 1 0.01 -0.01 0.01 0.59 0.08 -0.49 0.08 0.01 -0.07 16 1 -0.01 -0.02 0.00 0.03 0.59 -0.14 0.00 0.09 -0.02 17 6 -0.02 -0.01 0.01 0.00 -0.01 -0.01 -0.03 0.07 0.04 18 1 0.00 -0.02 0.00 0.02 0.08 0.00 -0.16 -0.52 0.03 19 1 -0.02 -0.01 -0.01 -0.07 0.06 0.07 0.49 -0.40 -0.53 46 47 48 A A A Frequencies -- 2743.8970 2746.8366 2756.4954 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5948 50.1740 71.8127 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 2 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 3 6 0.00 0.00 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 0.00 0.00 5 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 7 1 0.35 -0.33 -0.17 -0.46 0.43 0.23 -0.25 0.23 0.12 8 1 0.07 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 9 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 10 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 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 0.01 0.00 15 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 16 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 19 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 49 50 51 A A A Frequencies -- 2761.2222 2765.5651 2776.0022 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1389 209.5148 111.9493 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 2 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.01 0.00 3 6 0.00 0.00 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 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 6 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 -0.01 0.00 0.00 7 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 0.08 -0.08 -0.04 8 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 -0.04 -0.17 0.02 9 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 0.01 0.08 -0.01 10 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 0.11 0.03 -0.05 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 15 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 -0.10 -0.02 0.09 16 1 0.07 0.70 -0.19 0.02 0.21 -0.06 0.02 0.17 -0.05 17 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.04 0.04 -0.03 18 1 0.03 0.11 0.00 0.06 0.23 0.00 -0.19 -0.76 0.01 19 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 -0.29 0.28 0.33 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 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 -- 897.276692612.321753048.83627 X 0.99981 -0.00227 -0.01922 Y 0.00237 0.99999 0.00493 Z 0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01135 0.69086 0.59194 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.9 (Joules/Mol) 82.76790 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.14 155.07 227.84 314.09 (Kelvin) 344.28 419.86 437.40 500.76 603.78 628.11 644.96 704.13 803.15 1018.02 1025.40 1075.49 1170.86 1183.22 1230.81 1285.32 1291.79 1360.33 1374.95 1384.94 1418.19 1497.10 1522.26 1591.82 1678.94 1695.63 1718.54 1829.32 1873.17 1902.90 1956.27 1988.64 2083.48 2262.74 2375.51 2386.62 2495.22 3895.85 3898.97 3947.85 3952.08 3965.98 3972.78 3979.03 3994.04 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.223 99.478 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.865 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.308 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856492D-44 -44.067277 -101.468654 Total V=0 0.399891D+17 16.601941 38.227382 Vib (Bot) 0.104549D-57 -57.980681 -133.505451 Vib (Bot) 1 0.312116D+01 0.494316 1.138204 Vib (Bot) 2 0.213915D+01 0.330241 0.760407 Vib (Bot) 3 0.190113D+01 0.279012 0.642448 Vib (Bot) 4 0.127731D+01 0.106296 0.244756 Vib (Bot) 5 0.906744D+00 -0.042515 -0.097895 Vib (Bot) 6 0.819710D+00 -0.086340 -0.198804 Vib (Bot) 7 0.654667D+00 -0.183980 -0.423629 Vib (Bot) 8 0.624153D+00 -0.204709 -0.471360 Vib (Bot) 9 0.530766D+00 -0.275097 -0.633435 Vib (Bot) 10 0.418533D+00 -0.378271 -0.871001 Vib (Bot) 11 0.397066D+00 -0.401137 -0.923653 Vib (Bot) 12 0.383088D+00 -0.416701 -0.959490 Vib (Bot) 13 0.338973D+00 -0.469835 -1.081834 Vib (Bot) 14 0.278911D+00 -0.554534 -1.276863 Vib (V=0) 0.488132D+03 2.688537 6.190585 Vib (V=0) 1 0.366095D+01 0.563594 1.297723 Vib (V=0) 2 0.269680D+01 0.430850 0.992068 Vib (V=0) 3 0.246578D+01 0.391954 0.902508 Vib (V=0) 4 0.187169D+01 0.272233 0.626839 Vib (V=0) 5 0.153546D+01 0.186240 0.428832 Vib (V=0) 6 0.146017D+01 0.164403 0.378552 Vib (V=0) 7 0.132377D+01 0.121811 0.280480 Vib (V=0) 8 0.129973D+01 0.113853 0.262156 Vib (V=0) 9 0.122919D+01 0.089618 0.206352 Vib (V=0) 10 0.115205D+01 0.061471 0.141543 Vib (V=0) 11 0.113848D+01 0.056327 0.129697 Vib (V=0) 12 0.112989D+01 0.053035 0.122117 Vib (V=0) 13 0.110407D+01 0.042997 0.099005 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956952D+06 5.980890 13.771508 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000852 0.000001576 -0.000000378 2 6 -0.000001546 0.000000588 0.000000899 3 6 0.000002708 0.000001520 -0.000002666 4 6 0.000007555 -0.000006955 0.000000226 5 6 -0.000002580 0.000001260 0.000002210 6 6 0.000000498 -0.000002531 -0.000000440 7 1 0.000000149 -0.000000131 -0.000000076 8 1 0.000000028 -0.000000029 -0.000000101 9 1 0.000000024 -0.000000335 0.000000080 10 1 0.000000121 0.000000084 -0.000000086 11 8 0.000006357 0.000009748 0.000005592 12 16 0.000001351 -0.000009699 0.000003948 13 8 0.000000838 0.000000012 0.000000354 14 6 -0.000014798 0.000000472 -0.000011837 15 1 0.000001240 -0.000000107 0.000002681 16 1 0.000002245 0.000001274 0.000002353 17 6 -0.000005171 0.000003100 -0.000000974 18 1 -0.000000189 0.000000802 -0.000000798 19 1 0.000000316 -0.000000651 -0.000000986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014798 RMS 0.000003859 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 --- -0.05573 0.00127 0.00208 0.00386 0.00735 Eigenvalues --- 0.00997 0.01068 0.01356 0.01670 0.01740 Eigenvalues --- 0.02099 0.02249 0.02964 0.04232 0.05141 Eigenvalues --- 0.05294 0.05608 0.06427 0.06673 0.06793 Eigenvalues --- 0.07346 0.07998 0.08478 0.09044 0.10120 Eigenvalues --- 0.10399 0.11892 0.12951 0.15530 0.18274 Eigenvalues --- 0.21515 0.21880 0.22666 0.30221 0.32974 Eigenvalues --- 0.34506 0.43736 0.50093 0.55971 0.60404 Eigenvalues --- 0.61864 0.62592 0.63215 0.80919 0.82269 Eigenvalues --- 0.93902 1.13033 1.23594 1.28330 1.30016 Eigenvalues --- 1.39073 Eigenvalue 1 is -5.57D-02 should be greater than 0.000000 Eigenvector: X11 Z11 X14 Z14 Z17 1 0.38182 0.36870 -0.34406 -0.32709 -0.32144 X12 Z12 X17 Z16 X16 1 0.27767 0.27331 -0.25651 -0.18779 -0.16008 Angle between quadratic step and forces= 59.92 degrees. Linear search not attempted -- first point. TrRot= 0.000006 -0.000018 -0.000004 0.000003 -0.000002 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.13767 0.00000 0.00000 -0.00006 -0.00004 5.13762 Y1 -2.15343 0.00000 0.00000 -0.00001 0.00001 -2.15342 Z1 -0.85249 0.00000 0.00000 -0.00005 -0.00005 -0.85254 X2 2.95859 0.00000 0.00000 -0.00008 -0.00006 2.95853 Y2 -2.93906 0.00000 0.00000 0.00002 0.00002 -2.93904 Z2 0.23552 0.00000 0.00000 -0.00002 -0.00002 0.23550 X3 1.10479 0.00000 0.00000 -0.00001 0.00000 1.10480 Y3 -1.14600 0.00000 0.00000 0.00006 0.00005 -1.14595 Z3 1.22141 0.00000 0.00000 -0.00003 -0.00003 1.22137 X4 1.67310 0.00001 0.00000 0.00002 0.00001 1.67312 Y4 1.54099 -0.00001 0.00000 -0.00001 -0.00001 1.54098 Z4 0.97094 0.00000 0.00000 -0.00003 -0.00003 0.97091 X5 4.02584 0.00000 0.00000 0.00002 0.00002 4.02586 Y5 2.26276 0.00000 0.00000 0.00000 0.00000 2.26276 Z5 -0.27095 0.00000 0.00000 0.00005 0.00005 -0.27090 X6 5.68910 0.00000 0.00000 0.00000 0.00000 5.68911 Y6 0.51333 0.00000 0.00000 -0.00004 -0.00002 0.51331 Z6 -1.12045 0.00000 0.00000 0.00000 0.00001 -1.12044 X7 6.53436 0.00000 0.00000 -0.00011 -0.00009 6.53428 Y7 -3.49388 0.00000 0.00000 -0.00004 -0.00002 -3.49390 Z7 -1.55709 0.00000 0.00000 -0.00011 -0.00010 -1.55719 X8 2.52664 0.00000 0.00000 -0.00011 -0.00008 2.52656 Y8 -4.94057 0.00000 0.00000 0.00002 0.00002 -4.94055 Z8 0.44616 0.00000 0.00000 -0.00007 -0.00006 0.44610 X9 4.39886 0.00000 0.00000 0.00010 0.00008 4.39894 Y9 4.28007 0.00000 0.00000 -0.00001 -0.00001 4.28006 Z9 -0.46867 0.00000 0.00000 0.00009 0.00009 -0.46857 X10 7.45973 0.00000 0.00000 0.00000 0.00001 7.45974 Y10 1.04510 0.00000 0.00000 -0.00005 -0.00003 1.04507 Z10 -2.01864 0.00000 0.00000 0.00001 0.00001 -2.01863 X11 -2.75766 0.00001 0.00000 0.00004 0.00003 -2.75763 Y11 2.24215 0.00001 0.00000 0.00007 0.00004 2.24219 Z11 -1.04687 0.00001 0.00000 0.00026 0.00025 -1.04662 X12 -3.74910 0.00000 0.00000 0.00017 0.00018 -3.74892 Y12 -0.31855 -0.00001 0.00000 -0.00009 -0.00012 -0.31868 Z12 -1.14100 0.00000 0.00000 0.00012 0.00011 -1.14089 X13 -6.15101 0.00000 0.00000 0.00012 0.00013 -6.15088 Y13 -1.23065 0.00000 0.00000 -0.00025 -0.00030 -1.23095 Z13 -0.31657 0.00000 0.00000 -0.00016 -0.00018 -0.31675 X14 -0.08110 -0.00001 0.00000 -0.00014 -0.00016 -0.08126 Y14 3.33665 0.00000 0.00000 0.00000 -0.00002 3.33663 Z14 1.60829 -0.00001 0.00000 -0.00018 -0.00019 1.60811 X15 -1.63892 0.00000 0.00000 0.00000 -0.00001 -1.63893 Y15 3.00970 0.00000 0.00000 0.00005 0.00003 3.00972 Z15 2.89742 0.00000 0.00000 0.00000 0.00000 2.89741 X16 0.12572 0.00000 0.00000 0.00010 0.00007 0.12579 Y16 5.30100 0.00000 0.00000 0.00005 0.00004 5.30103 Z16 1.06694 0.00000 0.00000 0.00005 0.00005 1.06699 X17 -1.19355 -0.00001 0.00000 -0.00012 -0.00010 -1.19366 Y17 -1.97364 0.00000 0.00000 0.00014 0.00012 -1.97352 Z17 2.08933 0.00000 0.00000 -0.00007 -0.00007 2.08926 X18 -1.68114 0.00000 0.00000 -0.00004 -0.00002 -1.68116 Y18 -3.96014 0.00000 0.00000 0.00012 0.00010 -3.96005 Z18 2.12678 0.00000 0.00000 0.00013 0.00012 2.12690 X19 -2.35686 0.00000 0.00000 0.00001 0.00002 -2.35684 Y19 -0.88604 0.00000 0.00000 0.00015 0.00012 -0.88592 Z19 3.38098 0.00000 0.00000 0.00005 0.00004 3.38102 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000302 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-1.136848D-08 Optimization completed. -- Stationary point found. 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,2.718736,-1.139544,-0.45112|C,1.56561 6,-1.555284,0.124631|C,0.584631,-0.606435,0.646341|C,0.885368,0.815458 ,0.5138|C,2.130385,1.1974,-0.143381|C,3.010544,0.271642,-0.592914|H,3. 457836,-1.848881,-0.823979|H,1.337039,-2.614436,0.2361|H,2.327778,2.26 4913,-0.248008|H,3.94752,0.553041,-1.068219|O,-1.459291,1.186495,-0.55 398|S,-1.98394,-0.168572,-0.603791|O,-3.254976,-0.65123,-0.16752|C,-0. 042916,1.765678,0.851072|H,-0.86728,1.592663,1.533247|H,0.066527,2.805 166,0.5646|C,-0.631602,-1.044407,1.105625|H,-0.889622,-2.095617,1.1254 45|H,-1.247195,-0.468871,1.78914||Version=EM64W-G09RevD.01|State=1-A|H F=-0.0037278|RMSD=6.697e-009|RMSF=3.859e-006|ZeroPoint=0.131899|Therma l=0.1421261|Dipole=1.1096804,0.2196973,-0.1496108|DipoleDeriv=-0.02196 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00000310,0.00000097,0.00000019,-0.00000080,0.00000080,-0.00000032,0.00 000065,0.00000099|||@ ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE 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 22:47:55 2018.