Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3840. 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\ diels-alder- endo-pro1(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 -2.95829 -0.86054 0.12886 C -1.71912 -1.44372 -0.12685 C -0.55926 -0.65235 -0.24391 C -0.66296 0.7411 -0.09987 C -1.91827 1.3197 0.15999 C -3.05978 0.52848 0.27215 H -3.8465 -1.48377 0.21915 H -1.64606 -2.52473 -0.23469 H -2.00022 2.40011 0.2773 H -4.0259 0.9875 0.47275 O 1.7075 1.09894 -0.69129 S 2.20189 -0.38557 -0.05995 O 2.22659 -0.31924 1.40224 C 0.51208 1.67922 -0.1707 H 0.33025 2.51643 -0.87817 H 0.74342 2.09064 0.83606 C 0.7274 -1.34252 -0.5431 H 0.77039 -2.33267 -0.04742 H 0.80088 -1.53837 -1.6328 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 -2.958290 -0.860535 0.128857 2 6 0 -1.719120 -1.443718 -0.126850 3 6 0 -0.559259 -0.652353 -0.243911 4 6 0 -0.662958 0.741097 -0.099868 5 6 0 -1.918267 1.319704 0.159986 6 6 0 -3.059782 0.528484 0.272151 7 1 0 -3.846498 -1.483769 0.219149 8 1 0 -1.646059 -2.524733 -0.234691 9 1 0 -2.000221 2.400107 0.277298 10 1 0 -4.025900 0.987495 0.472752 11 8 0 1.707497 1.098943 -0.691293 12 16 0 2.201888 -0.385565 -0.059945 13 8 0 2.226591 -0.319240 1.402237 14 6 0 0.512084 1.679217 -0.170704 15 1 0 0.330245 2.516433 -0.878173 16 1 0 0.743419 2.090644 0.836057 17 6 0 0.727398 -1.342516 -0.543097 18 1 0 0.770392 -2.332665 -0.047415 19 1 0 0.800878 -1.538374 -1.632801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393209 0.000000 3 C 2.436728 1.408985 0.000000 4 C 2.808218 2.426855 1.404708 0.000000 5 C 2.415794 2.785397 2.428795 1.406453 0.000000 6 C 1.400074 2.417883 2.813061 2.434824 1.393437 7 H 1.088801 2.155703 3.422224 3.897015 3.403092 8 H 2.150273 1.088835 2.164954 3.413255 3.874218 9 H 3.401723 3.875222 3.415486 2.163987 1.089839 10 H 2.161775 3.404637 3.901321 3.420232 2.156456 11 O 5.126575 4.304117 2.899202 2.469189 3.730895 12 S 5.185430 4.061831 2.780099 3.078685 4.464526 13 O 5.366329 4.378492 3.252957 3.424927 4.627005 14 C 4.310867 3.838348 2.566974 1.505261 2.478954 15 H 4.820009 4.521856 3.351822 2.178079 2.750589 16 H 4.786673 4.413955 3.222939 2.162205 2.852366 17 C 3.777317 2.483738 1.490411 2.543813 3.818545 18 H 4.012644 2.644656 2.151751 3.391940 4.540011 19 H 4.206453 2.937216 2.136357 3.112666 4.333180 6 7 8 9 10 6 C 0.000000 7 H 2.161225 0.000000 8 H 3.402592 2.476188 0.000000 9 H 2.150737 4.300769 4.964032 0.000000 10 H 1.088263 2.490712 4.301147 2.477307 0.000000 11 O 4.896999 6.192428 4.958412 4.047020 5.851433 12 S 5.350789 6.153610 4.406049 5.052863 6.399563 13 O 5.471880 6.295890 4.747752 5.150367 6.454854 14 C 3.778695 5.399417 4.725978 2.651804 4.635279 15 H 4.094810 5.886503 5.452816 2.603789 4.810265 16 H 4.150021 5.850157 5.306393 2.817009 4.908700 17 C 4.302093 4.639127 2.669466 4.703210 5.390245 18 H 4.791506 4.701846 2.431296 5.493711 5.856488 19 H 4.775504 5.003079 2.985819 5.196755 5.840475 11 12 13 14 15 11 O 0.000000 12 S 1.687242 0.000000 13 O 2.581389 1.463894 0.000000 14 C 1.427145 2.670399 3.067166 0.000000 15 H 1.985202 3.548822 4.103345 1.111084 0.000000 16 H 2.060513 3.010243 2.885810 1.111915 1.813999 17 C 2.635010 1.822995 2.660639 3.052197 3.893776 18 H 3.615063 2.416720 2.876784 4.022079 4.939397 19 H 2.943440 2.401182 3.567969 3.545987 4.151195 16 17 18 19 16 H 0.000000 17 C 3.699853 0.000000 18 H 4.510755 1.108126 0.000000 19 H 4.389571 1.109601 1.773493 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 -2.958290 -0.860535 0.128857 2 6 0 -1.719120 -1.443718 -0.126850 3 6 0 -0.559259 -0.652353 -0.243911 4 6 0 -0.662958 0.741097 -0.099868 5 6 0 -1.918267 1.319704 0.159986 6 6 0 -3.059782 0.528484 0.272151 7 1 0 -3.846498 -1.483769 0.219149 8 1 0 -1.646059 -2.524733 -0.234691 9 1 0 -2.000221 2.400107 0.277298 10 1 0 -4.025900 0.987495 0.472752 11 8 0 1.707497 1.098943 -0.691293 12 16 0 2.201888 -0.385565 -0.059945 13 8 0 2.226591 -0.319240 1.402237 14 6 0 0.512084 1.679217 -0.170704 15 1 0 0.330245 2.516433 -0.878173 16 1 0 0.743419 2.090644 0.836057 17 6 0 0.727398 -1.342516 -0.543097 18 1 0 0.770392 -2.332665 -0.047415 19 1 0 0.800878 -1.538374 -1.632801 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1490388 0.7367897 0.6154632 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.590358086041 -1.626175250882 0.243504612099 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 -3.248666207146 -2.728231519263 -0.239711588163 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 -1.056846492750 -1.232768503904 -0.460924819005 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 -1.252809075906 1.400470385424 -0.188722997646 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 -3.624999245277 2.493879268493 0.302329896889 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 -5.782150044026 0.998690261750 0.514291028584 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 -7.268828011925 -2.803916746570 0.414131764089 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 -3.110601024752 -4.771053821468 -0.443501544060 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 -3.779869762227 4.535545059116 0.524017448990 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 -7.607848434210 1.866095431853 0.893371980567 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 3.226701717063 2.076701106961 -1.306354275788 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 4.160965174223 -0.728612500211 -0.113279461243 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 4.207647084933 -0.603276416701 2.649844075192 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 0.967698584299 3.173260158030 -0.322583637995 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 0.624072750385 4.755369128685 -1.659506295501 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 1.404858416777 3.950744490604 1.579918933275 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 1.374582801260 -2.536987678312 -1.026304421799 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 1.455829596304 -4.408098122984 -0.089601192797 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 1.513439859640 -2.907105665949 -3.085546547709 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 343.1132333370 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) = -0.780082278742E-01 A.U. after 22 cycles NFock= 21 Conv=0.63D-08 -V/T= 0.9977 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=2.54D-01 Max=2.86D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.40D-03 Max=2.38D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=3.01D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.83 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 -- -1.16460 -1.10359 -1.06585 -1.00319 -0.98080 Alpha occ. eigenvalues -- -0.92042 -0.86109 -0.81017 -0.78519 -0.70600 Alpha occ. eigenvalues -- -0.64946 -0.61640 -0.59020 -0.58772 -0.57238 Alpha occ. eigenvalues -- -0.54547 -0.53533 -0.52655 -0.51517 -0.48782 Alpha occ. eigenvalues -- -0.47462 -0.46804 -0.45089 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35903 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00404 0.00549 0.01027 0.02677 0.04948 Alpha virt. eigenvalues -- 0.09007 0.11162 0.12330 0.13722 0.16166 Alpha virt. eigenvalues -- 0.17054 0.17443 0.17824 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20679 0.20926 Alpha virt. eigenvalues -- 0.21089 0.21698 0.22031 0.22253 0.22629 Alpha virt. eigenvalues -- 0.22880 0.23404 0.26682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16460 -1.10359 -1.06585 -1.00319 -0.98080 1 1 C 1S 0.02546 0.32910 -0.16888 -0.08302 0.39491 2 1PX 0.01643 0.10608 -0.03767 0.05668 0.02487 3 1PY 0.00577 0.07173 -0.02729 -0.10689 0.01213 4 1PZ -0.00192 -0.01118 0.00359 -0.01929 -0.00332 5 2 C 1S 0.05631 0.33988 -0.14665 0.22392 0.23068 6 1PX 0.02781 -0.00077 0.02550 0.14496 -0.14621 7 1PY 0.02133 0.12816 -0.03654 -0.00814 0.01162 8 1PZ -0.00120 0.01067 -0.00839 -0.02595 0.02451 9 3 C 1S 0.15937 0.36012 -0.04326 0.37761 -0.14114 10 1PX 0.05296 -0.10711 0.06761 0.08014 -0.09553 11 1PY 0.01734 0.05706 0.05005 -0.14388 -0.13099 12 1PZ 0.00121 0.01812 -0.01157 -0.03328 0.00312 13 4 C 1S 0.13462 0.37704 0.08378 -0.08707 -0.40042 14 1PX 0.04682 -0.08865 0.12524 0.08310 -0.03696 15 1PY -0.02767 -0.06024 0.06364 -0.18458 -0.07268 16 1PZ -0.00421 0.00770 -0.01764 -0.03346 -0.00505 17 5 C 1S 0.04272 0.35048 -0.06864 -0.31491 -0.17517 18 1PX 0.02219 0.02265 0.05804 0.03076 -0.18247 19 1PY -0.01750 -0.12441 0.04712 0.02037 -0.03979 20 1PZ -0.00425 -0.01580 -0.00581 -0.00340 0.02523 21 6 C 1S 0.02329 0.32997 -0.15153 -0.27946 0.21809 22 1PX 0.01518 0.11704 -0.02944 -0.05484 -0.04726 23 1PY -0.00477 -0.05077 0.03495 -0.03732 -0.14177 24 1PZ -0.00272 -0.02392 0.00790 0.00545 -0.00562 25 7 H 1S 0.00507 0.09402 -0.05576 -0.03072 0.16651 26 8 H 1S 0.01985 0.09967 -0.04915 0.11597 0.09272 27 9 H 1S 0.01290 0.10545 -0.00937 -0.13637 -0.09346 28 10 H 1S 0.00437 0.09407 -0.04938 -0.11148 0.08982 29 11 O 1S 0.31749 0.03138 0.63207 -0.07088 0.41985 30 1PX -0.04854 -0.05279 -0.17328 0.04226 0.06534 31 1PY -0.10248 0.02501 0.02501 -0.06974 -0.07065 32 1PZ 0.11077 -0.00203 0.09456 -0.03232 0.02644 33 12 S 1S 0.57498 -0.13871 -0.09885 0.05090 0.06385 34 1PX -0.13560 -0.02099 -0.06374 -0.10854 0.00641 35 1PY 0.07359 -0.00668 0.12816 -0.07535 0.11867 36 1PZ 0.20590 -0.10464 -0.20821 -0.14411 -0.06386 37 1D 0 0.05188 -0.02764 -0.05176 -0.03488 -0.00945 38 1D+1 0.01479 -0.00185 0.00183 0.00667 0.00253 39 1D-1 -0.00301 0.00013 -0.01002 -0.00016 -0.01584 40 1D+2 -0.00665 0.00362 -0.00978 0.00604 -0.01817 41 1D-2 -0.00049 -0.00048 -0.01510 0.01483 -0.01174 42 13 O 1S 0.47715 -0.21004 -0.35793 -0.24786 -0.06464 43 1PX -0.03174 -0.00176 -0.00804 -0.01967 0.00555 44 1PY -0.00255 0.00491 0.03215 -0.01378 0.02039 45 1PZ -0.27582 0.09660 0.13294 0.05793 0.00459 46 14 C 1S 0.15958 0.14910 0.36706 -0.17342 -0.25621 47 1PX 0.05350 -0.05712 0.13879 0.00993 0.20522 48 1PY -0.07897 -0.04154 -0.08327 -0.02403 -0.00147 49 1PZ -0.00713 -0.00314 -0.06320 -0.00163 -0.04563 50 15 H 1S 0.04346 0.05955 0.13817 -0.08631 -0.11715 51 16 H 1S 0.06362 0.05328 0.13147 -0.08098 -0.11106 52 17 C 1S 0.22067 0.08690 -0.01485 0.45340 -0.10455 53 1PX 0.04338 -0.08733 -0.00317 -0.09114 0.03330 54 1PY 0.07356 0.02222 0.02652 0.01805 -0.02466 55 1PZ 0.04479 -0.00090 -0.02274 0.00234 -0.01044 56 18 H 1S 0.08059 0.03209 -0.02505 0.19625 -0.03724 57 19 H 1S 0.07414 0.03838 0.00246 0.19829 -0.03804 6 7 8 9 10 O O O O O Eigenvalues -- -0.92042 -0.86109 -0.81017 -0.78519 -0.70600 1 1 C 1S 0.15435 0.27737 0.24158 -0.07831 0.20994 2 1PX 0.10784 -0.12866 -0.00825 0.17047 -0.08506 3 1PY -0.17451 0.04812 -0.11561 -0.22937 -0.11941 4 1PZ -0.03355 0.02523 -0.00831 -0.04834 -0.00197 5 2 C 1S 0.35176 -0.09067 -0.01129 0.33026 -0.15387 6 1PX -0.04408 -0.14603 -0.23191 -0.05520 -0.21925 7 1PY 0.00382 -0.06535 0.01935 -0.17903 -0.00432 8 1PZ 0.00778 0.01796 0.04307 -0.00652 0.02356 9 3 C 1S 0.09510 -0.20259 -0.15166 -0.24697 -0.13557 10 1PX -0.15671 0.17952 -0.01724 -0.10858 0.12451 11 1PY -0.02401 -0.10243 0.20921 -0.26023 0.11077 12 1PZ 0.02593 -0.03980 0.03569 -0.00278 -0.04638 13 4 C 1S 0.03932 -0.16147 0.23354 -0.15094 0.17302 14 1PX 0.12422 0.18600 0.04469 -0.16051 -0.14679 15 1PY -0.01195 0.16726 0.06165 0.30384 0.07634 16 1PZ -0.02028 -0.01270 0.01564 0.05688 -0.00949 17 5 C 1S -0.30936 -0.14301 -0.11105 0.32577 0.10966 18 1PX 0.13416 -0.09453 0.22509 0.03830 0.24275 19 1PY 0.01750 0.04456 -0.01647 0.17713 0.00788 20 1PZ -0.01978 0.02019 -0.03305 0.01074 -0.05326 21 6 C 1S -0.30395 0.20409 -0.19984 -0.18963 -0.19939 22 1PX -0.04545 -0.12793 -0.01366 0.14638 0.07450 23 1PY -0.14229 -0.12131 -0.18582 0.18246 -0.14805 24 1PZ -0.00552 0.00975 -0.01324 -0.00667 -0.03110 25 7 H 1S 0.07446 0.17054 0.15005 -0.04172 0.18230 26 8 H 1S 0.15435 -0.00735 -0.02928 0.25345 -0.07632 27 9 H 1S -0.13636 -0.03091 -0.07229 0.25042 0.03929 28 10 H 1S -0.14865 0.12900 -0.12952 -0.11685 -0.17519 29 11 O 1S -0.05570 -0.26152 -0.17268 0.02039 0.22706 30 1PX -0.13418 -0.17683 0.12975 0.05778 0.00493 31 1PY 0.18882 0.14541 -0.27957 -0.01307 0.07415 32 1PZ 0.02184 0.01936 0.03751 0.00461 -0.16479 33 12 S 1S -0.23113 0.01714 0.36661 0.12661 -0.27001 34 1PX 0.10950 -0.07923 -0.05883 0.00418 -0.01585 35 1PY 0.00994 -0.18433 0.05597 -0.02311 -0.07835 36 1PZ 0.17807 -0.00183 -0.13368 -0.03992 -0.01464 37 1D 0 0.03626 -0.00858 -0.02634 -0.00561 0.00673 38 1D+1 -0.01152 0.00261 0.00678 0.00199 0.00784 39 1D-1 0.01083 0.02522 -0.01417 -0.00083 -0.00019 40 1D+2 0.00791 0.02107 -0.01238 -0.00873 0.00270 41 1D-2 -0.01015 0.02360 -0.00515 0.00659 0.01475 42 13 O 1S 0.29068 -0.06042 -0.34084 -0.09749 0.30243 43 1PX 0.02054 -0.02327 -0.01842 0.00434 0.00869 44 1PY 0.00570 -0.03957 0.01442 -0.01007 -0.03460 45 1PZ -0.00464 0.00241 -0.09482 -0.03719 0.17968 46 14 C 1S 0.26728 0.36149 0.00291 0.05391 -0.19466 47 1PX 0.02467 -0.00759 -0.20674 -0.02038 -0.03684 48 1PY 0.02921 0.09683 -0.06650 0.12559 -0.10103 49 1PZ -0.01279 0.00905 0.09353 0.02364 -0.12228 50 15 H 1S 0.12796 0.19474 -0.03864 0.07552 -0.08696 51 16 H 1S 0.11736 0.17854 0.01147 0.06189 -0.18263 52 17 C 1S -0.26759 0.31446 -0.13758 0.06765 0.23354 53 1PX -0.10359 0.08412 0.19904 0.10282 0.03270 54 1PY -0.01933 -0.06459 0.11162 -0.13224 -0.14144 55 1PZ 0.02040 -0.02008 0.01172 -0.01814 -0.11066 56 18 H 1S -0.10370 0.16865 -0.11283 0.09991 0.15516 57 19 H 1S -0.13191 0.16044 -0.07201 0.05888 0.19159 11 12 13 14 15 O O O O O Eigenvalues -- -0.64946 -0.61640 -0.59020 -0.58772 -0.57238 1 1 C 1S -0.03276 0.00298 0.07437 -0.14128 -0.09308 2 1PX 0.24335 0.02471 0.11801 0.30365 -0.07667 3 1PY 0.12538 0.26032 -0.12067 0.07619 0.06920 4 1PZ -0.02821 0.02182 0.00263 -0.06589 0.08576 5 2 C 1S -0.03035 -0.06284 -0.06288 0.15414 0.05219 6 1PX -0.06119 0.15252 -0.19177 -0.13942 0.11598 7 1PY 0.23946 0.17710 0.07183 -0.09939 -0.23146 8 1PZ 0.03572 -0.01018 0.08652 -0.03084 0.07359 9 3 C 1S -0.07659 -0.01899 0.00145 -0.19547 -0.12553 10 1PX -0.18177 -0.12667 0.15713 -0.07367 -0.06258 11 1PY 0.09921 -0.17476 0.06599 0.10977 -0.01085 12 1PZ 0.04983 -0.00049 0.07518 -0.06727 0.22024 13 4 C 1S -0.06728 -0.03188 -0.10524 0.07974 0.18457 14 1PX -0.19620 -0.14093 0.04689 0.17829 -0.02005 15 1PY -0.12929 0.14336 -0.14393 0.05208 0.08514 16 1PZ -0.01035 0.09706 0.15970 -0.06997 0.18029 17 5 C 1S -0.01013 -0.07907 0.10564 -0.12549 -0.06177 18 1PX -0.00892 0.17105 -0.15383 -0.14290 0.17817 19 1PY -0.24563 -0.15305 0.00306 -0.21852 -0.17675 20 1PZ -0.03408 -0.01517 0.11404 -0.02092 0.04537 21 6 C 1S -0.05378 0.01534 -0.08278 0.14389 0.08703 22 1PX 0.27352 0.04998 0.25832 0.06037 -0.13685 23 1PY -0.09281 -0.24813 0.06056 0.10839 -0.02855 24 1PZ -0.05765 -0.02032 0.00902 -0.01673 0.07906 25 7 H 1S -0.19259 -0.11039 0.01957 -0.27630 -0.02797 26 8 H 1S -0.17127 -0.13567 -0.09646 0.14215 0.19543 27 9 H 1S -0.16355 -0.14486 0.06932 -0.21064 -0.16609 28 10 H 1S -0.21473 -0.09404 -0.17997 0.06647 0.13202 29 11 O 1S -0.01353 0.06319 -0.13086 -0.05634 0.05282 30 1PX -0.19510 0.38363 -0.07822 -0.09911 -0.06298 31 1PY 0.28471 -0.10563 -0.01582 -0.24675 0.06107 32 1PZ -0.03823 0.08464 0.38585 -0.03408 0.09929 33 12 S 1S 0.13966 -0.03113 -0.13642 -0.06202 -0.05864 34 1PX -0.01719 0.12625 -0.14288 -0.09275 -0.02773 35 1PY -0.27246 0.21295 0.10533 0.03578 -0.09379 36 1PZ 0.05150 -0.05888 0.02891 -0.16299 0.09624 37 1D 0 0.01173 -0.01151 -0.03992 -0.02444 -0.01027 38 1D+1 -0.00087 0.00124 -0.01273 0.01677 -0.02015 39 1D-1 0.02493 -0.01150 0.01901 -0.00516 -0.00948 40 1D+2 0.02428 -0.04086 -0.00844 -0.00948 -0.01163 41 1D-2 0.02975 -0.00830 -0.01008 -0.01168 0.00459 42 13 O 1S -0.16623 0.08462 0.05882 0.22317 -0.06305 43 1PX -0.00830 0.07156 -0.10959 -0.02928 -0.05318 44 1PY -0.13164 0.12238 0.10558 0.04094 -0.08450 45 1PZ -0.13836 0.07684 0.11239 0.25373 -0.04349 46 14 C 1S 0.00084 0.08956 -0.00286 0.06090 -0.05587 47 1PX 0.22520 -0.08767 0.26068 -0.14821 0.02622 48 1PY 0.10775 0.25422 -0.12558 -0.19266 -0.25198 49 1PZ -0.15296 0.26893 0.39520 -0.01065 0.15384 50 15 H 1S 0.08575 0.06807 -0.26518 -0.05156 -0.23547 51 16 H 1S -0.03596 0.25312 0.24001 -0.04547 0.00172 52 17 C 1S 0.02306 0.06460 0.06712 0.01833 -0.00317 53 1PX 0.26126 -0.07567 -0.05026 0.19569 0.11361 54 1PY -0.07659 -0.21668 0.06313 -0.01930 -0.32548 55 1PZ 0.03144 -0.11404 0.04991 -0.26695 0.34289 56 18 H 1S 0.06508 0.11506 0.00451 -0.04897 0.30591 57 19 H 1S 0.01091 0.12464 -0.01108 0.19533 -0.18380 16 17 18 19 20 O O O O O Eigenvalues -- -0.54547 -0.53533 -0.52655 -0.51517 -0.48782 1 1 C 1S 0.05474 -0.03958 0.01132 -0.04070 -0.00545 2 1PX 0.15720 0.03274 0.04975 -0.26220 -0.17559 3 1PY 0.15773 -0.25578 0.00799 0.07449 -0.17770 4 1PZ 0.04930 0.03153 -0.00447 0.03539 -0.13996 5 2 C 1S 0.00386 0.00898 0.05989 0.02160 -0.04163 6 1PX 0.02819 -0.13762 0.10263 0.23805 0.04714 7 1PY 0.18046 -0.01835 0.37301 -0.18028 0.09680 8 1PZ 0.11587 0.10403 0.01159 -0.07977 -0.12147 9 3 C 1S 0.02531 0.04756 0.02967 0.00670 0.00631 10 1PX 0.07637 -0.00588 -0.36416 -0.08608 -0.18952 11 1PY -0.19435 0.26555 0.01715 -0.07989 0.05597 12 1PZ 0.14636 0.15159 0.04914 -0.02761 -0.05479 13 4 C 1S -0.11160 0.03516 -0.01085 -0.04480 -0.01694 14 1PX 0.12700 -0.00108 0.05413 -0.31099 -0.12130 15 1PY 0.15341 -0.27665 -0.01585 0.01548 -0.08999 16 1PZ 0.04604 0.08446 0.03139 0.05765 -0.21256 17 5 C 1S 0.00311 -0.05621 -0.03445 0.05024 0.01205 18 1PX -0.03161 -0.10477 0.10423 0.21047 -0.09282 19 1PY 0.12995 -0.03872 0.39666 -0.11566 -0.08537 20 1PZ 0.05427 0.08731 0.04734 -0.04469 -0.20529 21 6 C 1S -0.01131 0.00304 -0.05741 -0.00882 -0.03670 22 1PX 0.10694 -0.09895 -0.33934 -0.05852 -0.01318 23 1PY -0.15499 0.26057 -0.00887 -0.11306 0.18086 24 1PZ 0.00664 0.09729 0.06898 -0.00676 -0.16823 25 7 H 1S -0.12501 0.06778 -0.02738 0.10859 0.17984 26 8 H 1S -0.13529 0.00501 -0.23188 0.15358 -0.07866 27 9 H 1S 0.10134 -0.03736 0.26632 -0.07191 -0.06885 28 10 H 1S -0.12044 0.15833 0.19676 -0.00271 0.02268 29 11 O 1S 0.02675 0.13615 -0.01922 -0.06019 -0.14736 30 1PX -0.03694 0.36473 -0.12685 -0.12647 -0.10471 31 1PY -0.22173 0.09961 -0.01975 0.00642 -0.19925 32 1PZ -0.20609 -0.20037 0.07611 0.06845 0.22101 33 12 S 1S -0.03962 0.02807 0.02116 0.04187 -0.00778 34 1PX -0.23764 -0.01217 -0.02565 -0.27403 -0.11968 35 1PY -0.04517 -0.13377 -0.10289 -0.12494 0.22794 36 1PZ -0.11258 -0.13521 -0.06329 -0.14834 -0.03663 37 1D 0 -0.04036 -0.03162 -0.01533 -0.04632 -0.04449 38 1D+1 -0.02360 -0.00650 0.00732 -0.01921 -0.03109 39 1D-1 -0.04097 -0.02030 0.00084 0.00570 0.02747 40 1D+2 0.00517 -0.00470 -0.00791 0.01642 -0.03127 41 1D-2 0.00386 0.03981 -0.00214 0.01111 -0.01685 42 13 O 1S 0.14487 0.12461 0.05689 0.13664 0.04431 43 1PX -0.20315 -0.01550 -0.00643 -0.25553 -0.17125 44 1PY -0.07101 -0.11820 -0.07611 -0.07662 0.30112 45 1PZ 0.24490 0.20521 0.09670 0.26333 0.11626 46 14 C 1S 0.02994 0.02621 -0.01935 -0.02999 0.03366 47 1PX -0.19036 -0.03229 0.06866 0.19675 0.03972 48 1PY 0.00600 0.34798 -0.14677 0.13102 0.09464 49 1PZ -0.12119 0.12826 0.09727 0.06228 -0.21047 50 15 H 1S 0.09801 0.15178 -0.14020 0.00240 0.17260 51 16 H 1S -0.08399 0.18727 0.02474 0.09080 -0.09140 52 17 C 1S 0.00059 0.02618 -0.03041 -0.03389 -0.01449 53 1PX -0.00897 0.20615 0.25903 0.17375 0.07527 54 1PY 0.12253 -0.00712 -0.14157 0.33973 -0.29155 55 1PZ 0.43085 0.12813 -0.16194 -0.09771 0.18121 56 18 H 1S 0.05432 0.06519 0.02311 -0.25371 0.24114 57 19 H 1S -0.30537 -0.06020 0.12673 0.01832 -0.09842 21 22 23 24 25 O O O O O Eigenvalues -- -0.47462 -0.46804 -0.45089 -0.44571 -0.40966 1 1 C 1S 0.01664 -0.02116 0.00145 -0.01032 -0.00235 2 1PX -0.23418 0.17797 -0.05781 0.16914 -0.06884 3 1PY -0.10812 -0.06147 -0.29811 -0.16126 -0.00633 4 1PZ 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1PX 1.04549 23 1PY 0.99289 24 1PZ 1.01526 25 7 H 1S 0.85440 26 8 H 1S 0.84793 27 9 H 1S 0.85236 28 10 H 1S 0.85081 29 11 O 1S 1.86810 30 1PX 1.47864 31 1PY 1.52044 32 1PZ 1.70509 33 12 S 1S 1.83090 34 1PX 1.04334 35 1PY 0.76781 36 1PZ 0.78754 37 1D 0 0.08239 38 1D+1 0.10897 39 1D-1 0.10129 40 1D+2 0.02250 41 1D-2 0.03930 42 13 O 1S 1.88521 43 1PX 1.77357 44 1PY 1.70564 45 1PZ 1.32715 46 14 C 1S 1.09746 47 1PX 0.82938 48 1PY 0.99121 49 1PZ 1.10135 50 15 H 1S 0.84478 51 16 H 1S 0.85292 52 17 C 1S 1.13370 53 1PX 1.11262 54 1PY 1.16922 55 1PZ 1.19147 56 18 H 1S 0.80710 57 19 H 1S 0.80517 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119031 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201232 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896936 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092896 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142114 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158029 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 0.854400 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847928 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852360 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850815 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572265 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.784037 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 6.691565 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.019405 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.844783 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852921 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.607008 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807100 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 0.805174 Mulliken charges: 1 1 C -0.119031 2 C -0.201232 3 C 0.103064 4 C -0.092896 5 C -0.142114 6 C -0.158029 7 H 0.145600 8 H 0.152072 9 H 0.147640 10 H 0.149185 11 O -0.572265 12 S 1.215963 13 O -0.691565 14 C -0.019405 15 H 0.155217 16 H 0.147079 17 C -0.607008 18 H 0.192900 19 H 0.194826 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026569 2 C -0.049160 3 C 0.103064 4 C -0.092896 5 C 0.005525 6 C -0.008844 11 O -0.572265 12 S 1.215963 13 O -0.691565 14 C 0.282891 17 C -0.219282 APT charges: 1 1 C -0.133467 2 C -0.242698 3 C 0.192427 4 C -0.109905 5 C -0.124330 6 C -0.241890 7 H 0.180709 8 H 0.178507 9 H 0.170477 10 H 0.188384 11 O -0.781177 12 S 1.564642 13 O -0.775313 14 C 0.083896 15 H 0.131688 16 H 0.113364 17 C -0.813945 18 H 0.217868 19 H 0.200778 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047242 2 C -0.064191 3 C 0.192427 4 C -0.109905 5 C 0.046148 6 C -0.053506 11 O -0.781177 12 S 1.564642 13 O -0.775313 14 C 0.328948 17 C -0.395300 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4475 Y= -0.9232 Z= -2.6668 Tot= 3.1717 N-N= 3.431132333370D+02 E-N=-6.145568450872D+02 KE=-3.440775239527D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164602 -0.938650 2 O -1.103591 -1.089016 3 O -1.065850 -0.917384 4 O -1.003194 -0.996281 5 O -0.980804 -0.942764 6 O -0.920415 -0.884440 7 O -0.861094 -0.837755 8 O -0.810174 -0.726938 9 O -0.785191 -0.775387 10 O -0.706001 -0.673610 11 O -0.649458 -0.581835 12 O -0.616405 -0.549625 13 O -0.590202 -0.545679 14 O -0.587717 -0.554417 15 O -0.572380 -0.572018 16 O -0.545474 -0.494991 17 O -0.535331 -0.463247 18 O -0.526546 -0.505349 19 O -0.515167 -0.451757 20 O -0.487816 -0.436965 21 O -0.474623 -0.430410 22 O -0.468045 -0.415143 23 O -0.450894 -0.407665 24 O -0.445706 -0.378272 25 O -0.409660 -0.292069 26 O -0.396683 -0.290064 27 O -0.359028 -0.392929 28 O -0.348017 -0.387035 29 O -0.328875 -0.272184 30 V 0.004041 -0.286034 31 V 0.005489 -0.279972 32 V 0.010273 -0.112232 33 V 0.026765 -0.144410 34 V 0.049476 -0.127017 35 V 0.090067 -0.244026 36 V 0.111622 -0.130461 37 V 0.123298 -0.211520 38 V 0.137216 -0.203350 39 V 0.161658 -0.226121 40 V 0.170540 -0.208479 41 V 0.174426 -0.172403 42 V 0.178243 -0.222957 43 V 0.180079 -0.226535 44 V 0.185538 -0.201708 45 V 0.192960 -0.249441 46 V 0.200417 -0.249351 47 V 0.202222 -0.237466 48 V 0.206787 -0.196833 49 V 0.209256 -0.237910 50 V 0.210885 -0.180262 51 V 0.216982 -0.144242 52 V 0.220311 -0.229989 53 V 0.222533 -0.228559 54 V 0.226293 -0.190825 55 V 0.228802 -0.122949 56 V 0.234035 -0.106252 57 V 0.266819 -0.032208 Total kinetic energy from orbitals=-3.440775239527D+01 Exact polarizability: 119.872 0.593 102.531 -1.156 0.678 50.076 Approx polarizability: 87.941 -0.843 93.858 -2.971 0.610 44.276 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 --- -1.9095 -0.8146 -0.0680 0.1120 0.6897 1.9826 Low frequencies --- 27.6061 97.1646 141.2642 Diagonal vibrational polarizability: 188.2590713 49.3162719 59.9054391 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 -- 27.6056 97.1645 141.2642 Red. masses -- 4.1162 5.3708 2.9676 Frc consts -- 0.0018 0.0299 0.0349 IR Inten -- 5.7152 9.1137 11.3465 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.13 0.01 -0.02 0.14 0.04 0.00 0.07 2 6 0.05 -0.01 0.02 0.04 -0.01 0.22 0.04 -0.02 0.12 3 6 0.03 0.01 -0.09 -0.01 0.03 0.05 0.03 -0.01 0.03 4 6 0.02 0.01 -0.09 -0.05 0.04 -0.08 0.03 -0.01 0.02 5 6 0.04 -0.01 0.03 -0.09 0.03 -0.24 0.02 0.01 -0.10 6 6 0.06 -0.03 0.14 -0.06 0.00 -0.14 0.02 0.01 -0.09 7 1 0.09 -0.04 0.22 0.05 -0.05 0.28 0.05 -0.01 0.15 8 1 0.06 -0.01 0.02 0.09 -0.02 0.41 0.05 -0.03 0.21 9 1 0.03 -0.01 0.03 -0.14 0.05 -0.42 0.01 0.02 -0.18 10 1 0.07 -0.04 0.22 -0.09 0.00 -0.27 0.00 0.02 -0.19 11 8 0.08 0.01 0.02 0.03 0.10 0.19 -0.02 -0.01 -0.06 12 16 -0.03 0.00 0.08 0.01 0.02 -0.03 -0.01 -0.02 -0.03 13 8 -0.25 -0.06 0.08 0.14 -0.29 -0.03 -0.17 0.11 -0.03 14 6 0.00 0.04 -0.19 -0.06 0.05 0.01 0.08 -0.05 0.22 15 1 0.01 -0.11 -0.37 0.00 0.03 -0.05 0.10 0.19 0.50 16 1 -0.09 0.24 -0.26 -0.20 0.10 0.02 0.17 -0.39 0.34 17 6 0.02 0.06 -0.21 -0.01 0.07 -0.06 0.01 0.01 -0.11 18 1 0.01 -0.05 -0.43 0.02 0.02 -0.16 0.03 -0.06 -0.25 19 1 0.07 0.31 -0.25 -0.07 0.17 -0.08 -0.04 0.16 -0.14 4 5 6 A A A Frequencies -- 225.4396 254.8056 294.3462 Red. masses -- 3.1012 3.3826 7.3377 Frc consts -- 0.0929 0.1294 0.3746 IR Inten -- 5.3584 3.3232 19.6108 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.16 -0.04 0.00 0.00 -0.11 0.06 0.00 2 6 0.04 -0.02 0.16 -0.03 0.01 0.00 -0.16 -0.08 0.05 3 6 0.03 -0.01 0.18 -0.05 0.02 -0.02 -0.08 -0.19 -0.01 4 6 0.04 -0.01 0.18 -0.06 0.02 0.00 0.06 -0.19 -0.02 5 6 0.03 -0.01 0.16 -0.06 0.01 0.01 0.12 -0.07 0.01 6 6 -0.02 0.01 -0.15 -0.06 -0.01 -0.01 0.02 0.07 -0.02 7 1 -0.05 0.03 -0.38 -0.04 -0.02 0.00 -0.19 0.16 -0.01 8 1 0.07 -0.03 0.28 -0.02 0.01 0.00 -0.27 -0.09 0.12 9 1 0.04 -0.03 0.28 -0.07 0.01 0.02 0.24 -0.06 0.05 10 1 -0.06 0.02 -0.38 -0.07 -0.01 -0.03 0.07 0.19 -0.06 11 8 -0.01 -0.01 -0.05 -0.03 -0.11 -0.03 0.23 0.18 0.32 12 16 0.00 0.01 -0.02 0.04 -0.07 0.08 -0.03 -0.03 -0.07 13 8 -0.06 -0.05 -0.02 0.22 0.13 0.06 0.03 0.28 -0.09 14 6 -0.01 0.03 -0.08 0.00 -0.06 -0.01 -0.03 -0.07 -0.02 15 1 -0.11 -0.15 -0.27 0.04 -0.05 -0.02 -0.08 -0.23 -0.21 16 1 0.05 0.27 -0.20 0.03 -0.06 -0.02 -0.29 0.16 -0.05 17 6 0.00 0.03 -0.04 -0.02 0.12 -0.16 -0.04 -0.08 -0.09 18 1 0.07 -0.05 -0.22 -0.05 -0.08 -0.61 0.06 -0.11 -0.17 19 1 -0.11 0.22 -0.09 0.03 0.61 -0.26 -0.04 0.01 -0.10 7 8 9 A A A Frequencies -- 338.9331 392.9747 410.1344 Red. masses -- 5.8859 9.0097 2.4852 Frc consts -- 0.3984 0.8198 0.2463 IR Inten -- 20.3577 26.2930 12.1394 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.14 -0.02 -0.19 -0.04 -0.02 0.02 0.00 0.06 2 6 0.15 0.05 -0.01 -0.13 0.05 0.00 -0.02 0.00 -0.16 3 6 0.03 0.22 0.02 -0.09 0.05 0.13 0.03 -0.03 0.18 4 6 -0.01 0.21 0.03 -0.12 0.04 0.00 0.05 -0.03 0.20 5 6 -0.11 0.02 0.02 -0.20 -0.03 -0.02 0.00 0.01 -0.15 6 6 -0.02 -0.14 -0.01 -0.20 -0.05 0.11 0.03 0.00 0.03 7 1 0.16 -0.24 -0.04 -0.17 -0.08 -0.13 0.02 0.00 0.12 8 1 0.32 0.06 -0.03 -0.10 0.06 -0.08 -0.09 0.04 -0.55 9 1 -0.28 0.01 0.05 -0.25 -0.03 -0.11 -0.06 0.05 -0.54 10 1 -0.08 -0.26 -0.02 -0.18 -0.07 0.24 0.03 0.01 0.05 11 8 0.09 -0.02 0.16 0.25 -0.01 -0.01 -0.02 0.00 0.00 12 16 -0.07 -0.19 -0.06 0.31 0.01 -0.07 -0.01 0.00 -0.01 13 8 -0.02 0.16 -0.08 -0.22 -0.02 -0.04 -0.01 0.00 -0.01 14 6 0.07 0.13 -0.01 0.09 -0.17 -0.05 -0.01 0.02 0.00 15 1 0.20 0.02 -0.18 0.16 -0.14 -0.03 -0.12 -0.14 -0.17 16 1 0.04 0.26 -0.07 0.09 -0.24 -0.01 0.05 0.26 -0.12 17 6 -0.10 0.00 0.05 0.02 0.20 0.10 0.00 0.00 0.00 18 1 -0.26 0.04 0.18 0.07 0.24 0.19 0.06 -0.08 -0.18 19 1 -0.18 -0.19 0.08 -0.12 0.14 0.10 -0.11 0.19 -0.05 10 11 12 A A A Frequencies -- 437.0266 454.7886 568.7103 Red. masses -- 6.2507 2.7007 6.2555 Frc consts -- 0.7034 0.3291 1.1921 IR Inten -- 21.7161 1.4319 1.5865 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.14 0.08 -0.02 -0.05 0.19 -0.22 0.02 0.00 2 6 0.08 0.10 -0.03 -0.06 0.01 -0.08 -0.03 0.31 0.07 3 6 0.14 -0.02 -0.12 -0.06 0.02 -0.12 0.18 0.00 -0.05 4 6 -0.11 -0.05 0.06 0.04 0.00 0.12 0.14 0.01 0.03 5 6 -0.07 0.07 0.06 0.01 -0.04 0.09 -0.04 -0.29 -0.06 6 6 -0.10 0.14 -0.07 -0.05 -0.02 -0.19 -0.25 -0.03 0.08 7 1 0.17 0.06 0.25 0.04 -0.08 0.57 -0.09 -0.17 -0.13 8 1 -0.02 0.09 -0.02 -0.04 0.02 -0.19 -0.05 0.28 0.11 9 1 0.05 0.07 0.13 0.00 -0.06 0.23 -0.06 -0.26 -0.17 10 1 -0.15 0.09 -0.24 -0.10 0.04 -0.56 -0.14 0.14 0.14 11 8 -0.22 -0.13 0.17 0.07 0.01 -0.05 0.01 0.06 -0.06 12 16 0.16 -0.06 -0.04 0.00 0.02 0.01 -0.01 -0.01 0.03 13 8 -0.09 0.07 -0.04 0.01 -0.01 0.02 0.03 0.00 0.03 14 6 -0.21 -0.03 0.02 0.06 -0.01 0.00 0.08 0.16 0.02 15 1 -0.16 -0.22 -0.25 -0.02 -0.08 -0.07 0.02 0.15 0.03 16 1 -0.28 0.24 -0.08 0.14 0.09 -0.07 0.14 0.18 -0.01 17 6 0.16 -0.11 -0.05 -0.03 0.03 0.00 0.10 -0.21 -0.10 18 1 0.08 -0.04 0.09 -0.07 0.10 0.16 0.06 -0.21 -0.12 19 1 0.19 -0.27 -0.01 0.06 -0.13 0.04 0.16 -0.22 -0.09 13 14 15 A A A Frequencies -- 613.8815 639.1917 663.1131 Red. masses -- 6.2092 3.4228 5.8176 Frc consts -- 1.3786 0.8239 1.5072 IR Inten -- 36.0226 26.2945 68.1227 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.12 0.01 -0.02 -0.01 0.08 0.02 0.00 -0.06 2 6 0.15 0.04 -0.05 -0.03 0.01 -0.08 -0.02 -0.10 0.06 3 6 0.14 -0.03 0.09 0.03 -0.03 0.19 -0.08 0.00 -0.19 4 6 -0.17 -0.06 0.02 0.00 0.02 -0.22 -0.01 -0.04 0.19 5 6 -0.18 0.07 0.07 0.06 -0.05 0.07 -0.02 0.07 -0.05 6 6 -0.19 0.10 0.02 0.01 0.00 -0.08 0.05 0.02 0.05 7 1 0.28 -0.02 -0.01 0.00 -0.01 0.22 -0.05 0.09 -0.12 8 1 0.02 0.05 -0.24 -0.09 0.04 -0.36 0.01 -0.12 0.34 9 1 -0.07 0.08 0.04 0.10 -0.07 0.39 -0.05 0.09 -0.32 10 1 -0.30 -0.09 -0.10 0.02 0.06 -0.20 0.04 -0.04 0.13 11 8 0.21 0.17 -0.10 -0.07 0.14 -0.04 -0.03 0.32 -0.17 12 16 -0.13 -0.02 0.02 0.05 -0.10 0.01 0.09 -0.18 0.05 13 8 0.05 -0.02 0.02 -0.02 -0.01 0.00 0.00 -0.01 0.05 14 6 -0.03 -0.24 -0.07 -0.06 0.12 -0.04 -0.08 0.08 0.03 15 1 -0.13 -0.07 0.18 0.00 0.32 0.19 -0.46 0.01 0.02 16 1 -0.03 -0.48 0.05 -0.19 -0.14 0.10 -0.03 0.23 -0.06 17 6 0.08 -0.08 -0.01 0.03 0.00 0.10 -0.01 0.03 -0.02 18 1 0.12 -0.12 -0.07 0.06 -0.15 -0.23 -0.17 0.10 0.20 19 1 0.05 -0.06 -0.02 -0.11 0.34 0.00 0.12 -0.21 0.04 16 17 18 A A A Frequencies -- 746.8808 792.7482 828.0824 Red. masses -- 4.9336 1.2669 4.6042 Frc consts -- 1.6215 0.4691 1.8601 IR Inten -- 22.7908 47.7670 13.0582 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.02 -0.01 -0.02 0.06 -0.19 -0.15 -0.01 2 6 -0.03 -0.05 0.01 0.00 0.02 0.05 -0.02 0.28 0.01 3 6 -0.03 0.01 0.08 0.01 0.01 -0.01 0.10 0.10 0.04 4 6 -0.06 0.08 -0.02 0.00 -0.01 -0.02 -0.03 -0.02 0.03 5 6 -0.06 0.16 0.05 0.03 -0.02 0.04 0.06 0.12 -0.02 6 6 0.06 -0.03 -0.01 0.03 -0.01 0.05 0.23 -0.11 -0.08 7 1 -0.07 0.02 -0.15 -0.11 0.04 -0.52 -0.11 -0.16 0.28 8 1 -0.03 -0.03 -0.27 -0.05 0.06 -0.39 0.22 0.27 0.09 9 1 -0.17 0.15 -0.03 -0.03 0.02 -0.36 0.01 0.08 0.17 10 1 -0.03 -0.13 -0.18 -0.05 0.07 -0.53 0.31 -0.02 0.25 11 8 0.03 0.03 -0.02 -0.01 0.00 0.01 -0.02 0.06 0.00 12 16 0.12 0.08 0.04 -0.01 -0.01 0.00 -0.02 -0.01 0.01 13 8 0.02 0.01 0.06 0.00 0.00 0.01 0.01 0.00 0.01 14 6 0.01 0.06 -0.02 -0.02 -0.02 -0.03 -0.12 -0.24 -0.03 15 1 0.11 0.15 0.07 0.03 0.06 0.06 -0.26 -0.22 0.01 16 1 0.02 -0.06 0.03 -0.07 -0.13 0.04 -0.18 -0.24 0.01 17 6 -0.21 -0.38 -0.19 0.02 0.06 -0.04 0.03 0.00 -0.05 18 1 -0.22 -0.32 -0.15 0.01 0.15 0.17 -0.02 0.04 0.07 19 1 -0.31 -0.39 -0.14 0.03 -0.16 0.01 -0.03 -0.14 -0.02 19 20 21 A A A Frequencies -- 854.8621 873.4851 897.5051 Red. masses -- 1.9658 2.7217 1.4065 Frc consts -- 0.8464 1.2235 0.6675 IR Inten -- 41.4076 16.6156 10.1651 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 -0.02 0.10 0.03 -0.01 -0.02 0.01 -0.06 2 6 0.03 -0.01 0.02 0.06 0.09 -0.04 -0.02 -0.01 -0.09 3 6 0.00 0.02 0.09 -0.02 0.09 -0.05 0.01 -0.01 0.05 4 6 0.04 -0.03 -0.02 0.06 -0.05 -0.01 0.00 0.00 0.00 5 6 0.02 -0.10 -0.05 0.06 -0.15 0.02 0.02 -0.01 0.09 6 6 -0.05 0.04 -0.04 -0.01 0.02 0.04 0.00 0.00 0.03 7 1 0.10 -0.01 0.11 0.16 -0.07 -0.06 0.05 -0.02 0.43 8 1 0.00 0.02 -0.20 0.19 0.07 0.25 0.06 -0.06 0.51 9 1 0.15 -0.12 0.26 0.11 -0.10 -0.31 -0.09 0.05 -0.53 10 1 0.03 0.03 0.32 -0.03 0.08 -0.26 -0.03 0.02 -0.18 11 8 -0.03 0.00 0.00 -0.02 0.03 0.00 0.00 -0.01 0.02 12 16 0.02 -0.01 0.01 0.04 0.03 0.00 0.00 -0.01 0.00 13 8 0.02 0.01 0.05 -0.01 0.00 -0.01 0.01 0.00 0.02 14 6 -0.02 -0.02 0.01 -0.06 -0.11 0.00 -0.01 0.03 -0.06 15 1 -0.05 -0.04 -0.01 -0.16 -0.12 -0.01 0.11 0.19 0.12 16 1 -0.04 0.00 0.00 -0.12 -0.08 0.01 -0.04 -0.19 0.05 17 6 -0.10 0.10 -0.15 -0.22 -0.03 0.11 0.02 0.02 -0.05 18 1 -0.02 0.33 0.40 -0.43 -0.16 -0.22 0.12 0.10 0.11 19 1 -0.38 -0.47 -0.03 -0.22 0.38 0.02 -0.12 -0.18 -0.02 22 23 24 A A A Frequencies -- 943.8586 971.1621 984.4326 Red. masses -- 1.6090 1.7345 1.7161 Frc consts -- 0.8445 0.9639 0.9799 IR Inten -- 2.2873 8.7248 0.4679 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.04 -0.02 0.00 -0.10 -0.02 0.01 -0.13 2 6 0.02 -0.01 0.10 0.01 -0.01 0.09 0.01 -0.01 0.07 3 6 -0.01 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 0.02 -0.01 0.08 -0.02 0.01 -0.12 0.01 0.00 0.06 5 6 0.02 -0.02 0.05 0.00 0.00 0.10 -0.01 0.00 -0.11 6 6 -0.02 0.01 -0.09 0.00 0.00 0.00 0.02 -0.01 0.15 7 1 0.04 -0.01 0.19 0.08 -0.05 0.47 0.09 -0.04 0.52 8 1 -0.08 0.04 -0.47 -0.06 0.04 -0.41 -0.04 0.02 -0.25 9 1 -0.03 0.01 -0.29 -0.08 0.05 -0.43 0.08 -0.05 0.43 10 1 0.09 -0.03 0.50 -0.02 -0.02 -0.01 -0.09 0.06 -0.58 11 8 0.00 -0.01 0.03 -0.01 0.02 -0.03 0.00 -0.01 0.01 12 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 14 6 -0.04 0.03 -0.11 0.05 -0.04 0.13 -0.02 0.01 -0.05 15 1 0.12 0.29 0.22 -0.10 -0.33 -0.25 0.03 0.12 0.09 16 1 -0.05 -0.35 0.08 0.01 0.38 -0.08 0.01 -0.14 0.03 17 6 -0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 -0.04 -0.05 -0.01 -0.01 0.00 -0.06 0.00 0.00 19 1 0.17 0.10 0.02 0.04 0.01 0.00 0.06 0.02 0.01 25 26 27 A A A Frequencies -- 1058.0818 1070.2593 1092.9585 Red. masses -- 2.3374 5.3175 1.7074 Frc consts -- 1.5418 3.5887 1.2017 IR Inten -- 93.4611 125.7029 40.7179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.00 -0.05 0.18 0.02 0.01 -0.05 -0.01 2 6 0.08 0.04 0.02 0.17 0.05 -0.03 -0.04 0.00 0.03 3 6 -0.06 -0.07 -0.09 -0.11 -0.17 0.03 0.02 0.04 -0.07 4 6 -0.05 0.05 0.03 -0.12 0.16 0.02 0.03 -0.05 0.00 5 6 0.07 0.01 -0.01 0.17 0.00 -0.03 -0.05 0.02 0.01 6 6 -0.01 -0.08 -0.01 -0.04 -0.19 -0.01 0.00 0.05 0.00 7 1 0.12 -0.14 -0.03 0.27 -0.29 -0.06 -0.05 0.03 0.00 8 1 -0.14 0.04 -0.10 -0.38 0.00 0.10 0.16 0.03 -0.10 9 1 -0.15 -0.01 -0.01 -0.40 -0.05 0.06 0.13 0.04 -0.03 10 1 0.07 0.09 0.00 0.17 0.25 0.00 -0.07 -0.11 0.00 11 8 0.01 0.00 0.00 -0.06 0.05 0.02 0.00 0.00 0.00 12 16 0.00 -0.01 -0.08 0.01 0.00 0.14 0.00 0.00 0.08 13 8 0.01 0.01 0.18 -0.01 -0.01 -0.27 0.00 0.00 -0.13 14 6 -0.02 0.00 0.00 0.06 -0.08 -0.02 0.01 0.01 -0.01 15 1 0.06 0.01 -0.01 0.08 -0.04 -0.03 -0.07 0.04 0.05 16 1 0.03 -0.01 -0.01 0.06 0.06 -0.06 0.02 -0.01 0.00 17 6 0.00 -0.01 0.06 -0.06 0.00 -0.04 0.01 -0.01 0.03 18 1 0.58 -0.05 -0.08 0.15 0.09 0.13 0.59 0.01 -0.02 19 1 -0.66 0.12 -0.05 0.16 -0.10 0.02 -0.71 0.06 -0.04 28 29 30 A A A Frequencies -- 1114.5173 1151.4983 1155.4142 Red. masses -- 5.7771 1.2207 1.3538 Frc consts -- 4.2280 0.9536 1.0648 IR Inten -- 37.1255 4.8683 4.1044 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.01 0.03 0.00 -0.07 -0.06 0.01 2 6 0.02 0.11 0.01 0.00 -0.04 0.00 0.05 -0.05 -0.01 3 6 0.05 -0.09 0.00 -0.01 0.04 0.01 -0.02 0.00 0.01 4 6 -0.10 -0.10 -0.04 0.01 0.06 -0.03 -0.03 0.01 -0.01 5 6 0.01 0.00 0.01 -0.01 -0.05 0.00 0.04 0.05 0.00 6 6 0.09 -0.05 -0.02 0.01 0.00 0.00 -0.08 0.05 0.02 7 1 0.08 -0.05 -0.02 -0.18 0.30 0.06 0.17 -0.40 -0.06 8 1 -0.23 0.07 0.05 0.03 -0.03 -0.02 0.48 -0.02 -0.08 9 1 -0.07 -0.01 -0.03 -0.28 -0.07 0.01 0.39 0.09 -0.06 10 1 0.07 -0.07 -0.02 0.08 0.15 0.00 0.16 0.52 0.02 11 8 0.28 -0.18 -0.09 -0.01 0.00 0.05 0.01 -0.01 0.01 12 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 14 6 -0.33 0.26 0.15 0.00 -0.04 -0.03 -0.02 0.02 0.00 15 1 -0.61 0.10 0.18 -0.58 0.00 0.17 -0.16 0.01 0.04 16 1 0.26 0.10 0.00 0.59 -0.07 -0.14 0.19 -0.01 -0.04 17 6 -0.09 0.05 0.00 0.04 -0.01 0.00 0.00 -0.01 -0.01 18 1 -0.03 0.10 0.12 -0.01 -0.05 -0.07 0.02 0.00 0.01 19 1 0.05 0.05 0.01 -0.04 -0.06 0.00 0.09 0.01 0.00 31 32 33 A A A Frequencies -- 1162.5014 1204.4279 1234.9787 Red. masses -- 1.3677 1.1579 1.1515 Frc consts -- 1.0890 0.9896 1.0348 IR Inten -- 22.1803 39.4048 44.0616 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 -0.01 0.03 0.00 2 6 0.02 -0.06 -0.01 -0.01 0.02 0.00 0.02 0.02 0.00 3 6 0.00 0.06 0.00 -0.03 0.00 0.02 -0.06 -0.01 0.01 4 6 -0.02 0.06 0.03 0.02 0.01 0.00 -0.01 0.03 0.00 5 6 -0.01 -0.07 -0.01 0.00 -0.01 0.00 0.05 -0.01 -0.01 6 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 7 1 -0.26 0.38 0.08 -0.06 0.12 0.02 -0.14 0.21 0.04 8 1 0.28 -0.03 -0.05 0.27 0.04 -0.02 0.36 0.05 -0.05 9 1 -0.26 -0.09 0.05 -0.05 -0.01 0.01 0.28 0.01 -0.04 10 1 0.24 0.48 0.01 -0.07 -0.15 0.00 -0.19 -0.39 0.00 11 8 0.04 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 13 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 14 6 -0.07 -0.01 0.04 -0.01 -0.01 0.00 -0.02 0.01 0.01 15 1 0.29 -0.07 -0.13 -0.03 0.01 0.02 -0.01 -0.05 -0.07 16 1 -0.42 0.00 0.11 0.02 0.01 -0.01 0.04 -0.08 0.03 17 6 0.03 -0.02 0.00 -0.07 -0.07 -0.04 -0.04 0.04 0.02 18 1 0.10 -0.04 -0.06 0.45 0.22 0.46 0.27 -0.16 -0.39 19 1 -0.02 -0.05 0.00 0.40 0.48 -0.09 0.24 -0.42 0.12 34 35 36 A A A Frequencies -- 1242.7126 1245.3322 1275.8599 Red. masses -- 1.1656 1.2202 1.4346 Frc consts -- 1.0606 1.1149 1.3759 IR Inten -- 19.1706 4.0533 45.4764 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.03 -0.01 -0.01 0.05 -0.04 -0.01 2 6 0.05 0.01 -0.01 -0.05 0.00 0.01 -0.01 0.03 0.00 3 6 0.03 -0.04 -0.01 -0.03 0.03 0.01 0.05 0.01 -0.01 4 6 -0.06 -0.02 0.00 0.06 0.01 -0.01 -0.07 -0.04 0.00 5 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 -0.03 0.01 6 6 -0.01 -0.03 0.00 0.01 0.04 0.00 0.05 -0.01 -0.01 7 1 -0.24 0.32 0.07 0.21 -0.28 -0.06 -0.02 0.06 0.01 8 1 0.14 0.01 -0.02 -0.02 0.00 0.00 -0.32 0.00 0.05 9 1 0.27 0.02 -0.04 -0.29 -0.03 0.05 0.20 -0.01 -0.04 10 1 -0.04 -0.08 0.00 0.03 0.06 0.00 0.22 0.35 0.00 11 8 0.00 0.01 0.00 0.01 -0.02 -0.01 -0.03 0.04 0.01 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.05 0.00 -0.03 -0.07 -0.01 0.00 0.01 0.00 15 1 0.27 0.31 0.33 0.00 0.30 0.42 0.41 -0.01 -0.14 16 1 0.14 0.48 -0.25 -0.18 0.47 -0.18 0.48 -0.03 -0.10 17 6 0.01 0.00 0.00 -0.02 0.01 0.01 -0.10 0.02 0.02 18 1 -0.25 0.04 0.11 0.27 -0.08 -0.21 0.35 -0.03 -0.12 19 1 -0.17 0.11 -0.03 0.20 -0.21 0.06 0.24 -0.11 0.05 37 38 39 A A A Frequencies -- 1282.1405 1304.3057 1347.8184 Red. masses -- 2.0811 1.3123 4.2188 Frc consts -- 2.0157 1.3154 4.5155 IR Inten -- 33.1292 16.4709 1.8471 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.14 -0.11 0.01 2 6 -0.01 -0.06 0.00 0.05 0.00 -0.01 0.14 -0.11 -0.03 3 6 -0.06 0.13 0.02 0.04 0.01 0.00 0.24 -0.05 -0.05 4 6 0.05 0.16 0.01 -0.04 0.01 0.01 0.21 0.05 -0.03 5 6 0.03 -0.05 -0.01 -0.03 0.01 0.00 0.10 0.15 0.00 6 6 -0.01 -0.01 0.00 -0.02 -0.04 0.00 -0.16 0.07 0.03 7 1 0.06 -0.10 -0.02 -0.17 0.21 0.05 -0.32 0.17 0.07 8 1 -0.60 -0.10 0.09 -0.34 -0.03 0.05 -0.42 -0.15 0.05 9 1 0.65 0.02 -0.11 0.33 0.04 -0.05 -0.45 0.10 0.08 10 1 -0.08 -0.16 0.00 0.09 0.18 0.00 -0.24 -0.11 0.03 11 8 0.03 0.00 -0.02 0.00 -0.03 0.00 0.00 0.01 0.00 12 16 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 13 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 14 6 -0.14 -0.07 0.03 0.11 0.02 -0.03 -0.13 -0.06 0.02 15 1 0.09 -0.04 -0.02 -0.52 0.05 0.20 0.13 -0.07 -0.09 16 1 0.05 0.01 -0.03 -0.50 0.07 0.09 0.14 -0.09 -0.01 17 6 0.09 -0.07 -0.02 -0.06 0.01 0.01 -0.17 0.07 0.03 18 1 0.09 0.01 0.09 0.18 0.00 -0.04 0.13 0.03 -0.03 19 1 -0.01 0.10 -0.05 0.12 -0.02 0.02 0.07 0.00 0.04 40 41 42 A A A Frequencies -- 1477.8116 1535.2584 1645.1334 Red. masses -- 4.6889 4.9085 10.3978 Frc consts -- 6.0334 6.8166 16.5803 IR Inten -- 18.5382 35.4994 0.9413 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 -0.04 0.00 0.23 0.02 0.08 0.20 0.01 2 6 0.01 0.18 0.02 -0.20 -0.08 0.03 -0.26 -0.13 0.03 3 6 -0.24 -0.11 0.03 0.23 -0.16 -0.05 0.17 0.44 0.01 4 6 0.26 -0.05 -0.05 0.17 0.19 -0.01 -0.11 -0.32 -0.01 5 6 -0.06 0.17 0.03 -0.20 0.04 0.04 0.34 0.19 -0.04 6 6 -0.17 -0.17 0.01 0.04 -0.22 -0.03 -0.26 -0.40 0.01 7 1 -0.22 0.47 0.08 0.21 -0.14 -0.05 0.07 0.06 -0.01 8 1 -0.05 0.14 0.02 0.49 -0.01 -0.08 0.02 -0.04 -0.01 9 1 0.09 0.15 0.00 0.48 0.09 -0.07 -0.18 0.07 0.03 10 1 0.17 0.52 0.02 0.18 0.15 -0.02 0.02 0.14 0.01 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 -0.07 -0.01 0.01 -0.04 -0.05 0.00 0.02 0.04 0.00 15 1 0.07 -0.02 -0.05 -0.11 -0.05 -0.02 0.12 0.04 0.03 16 1 0.06 -0.04 0.01 -0.08 -0.06 0.04 0.08 0.05 -0.06 17 6 0.08 0.00 -0.01 -0.07 0.05 0.02 0.00 -0.03 0.00 18 1 -0.12 0.00 0.00 -0.09 0.02 0.03 0.20 -0.01 -0.04 19 1 -0.03 -0.04 0.00 -0.07 0.03 -0.01 0.07 0.01 0.00 43 44 45 A A A Frequencies -- 1647.6880 2647.9881 2663.5309 Red. masses -- 10.6681 1.0840 1.0861 Frc consts -- 17.0643 4.4784 4.5397 IR Inten -- 16.7760 51.2273 102.3193 Atom AN X Y Z X Y Z X Y Z 1 6 -0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.19 0.23 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.26 -0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.35 0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.16 -0.09 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 9 1 0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.07 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 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 0.03 0.00 0.02 -0.01 0.08 0.00 0.00 0.00 15 1 0.14 0.03 -0.01 -0.09 0.45 -0.33 0.00 0.00 0.00 16 1 0.10 0.01 -0.02 -0.17 -0.34 -0.73 0.00 0.00 -0.01 17 6 0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.04 0.08 18 1 0.08 0.00 -0.05 0.00 0.00 0.00 -0.04 0.62 -0.27 19 1 0.06 -0.02 0.03 0.00 0.00 0.01 0.06 -0.16 -0.71 46 47 48 A A A Frequencies -- 2711.6117 2732.1074 2747.7528 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5287 4.6094 4.7578 IR Inten -- 65.5934 102.7393 26.1833 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 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.01 7 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.38 -0.27 0.04 8 1 0.00 0.00 0.00 0.01 -0.11 -0.01 -0.02 0.35 0.04 9 1 0.00 0.05 0.01 0.00 0.01 0.00 -0.05 0.61 0.07 10 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.45 -0.22 -0.09 11 8 -0.01 0.01 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 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.15 -0.62 0.51 0.01 -0.03 0.02 0.00 0.02 -0.02 16 1 -0.12 -0.20 -0.52 -0.01 -0.01 -0.02 0.00 0.01 0.02 17 6 0.00 0.00 0.00 0.01 -0.05 -0.02 0.00 0.00 0.00 18 1 0.00 -0.03 0.02 -0.03 0.64 -0.33 0.00 0.04 -0.02 19 1 0.00 0.00 -0.03 -0.05 0.11 0.67 0.00 0.00 0.03 49 50 51 A A A Frequencies -- 2752.4822 2757.7589 2767.2895 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.2363 205.9364 130.6355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 -0.01 -0.02 0.00 -0.04 -0.03 0.00 2 6 -0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 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 -0.05 -0.01 0.01 -0.02 0.00 0.00 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 -0.01 -0.04 0.02 0.01 7 1 0.51 0.36 -0.05 0.23 0.16 -0.02 0.45 0.32 -0.05 8 1 0.03 -0.44 -0.04 -0.05 0.68 0.07 -0.03 0.44 0.04 9 1 -0.05 0.63 0.07 -0.02 0.30 0.03 0.03 -0.33 -0.04 10 1 0.10 -0.05 -0.02 -0.53 0.25 0.11 0.54 -0.26 -0.11 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 0.00 0.00 15 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 -0.02 0.02 16 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 0.05 -0.02 19 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 0.01 0.04 ------------------- - 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 -- 839.789952449.465882932.32998 X 0.99998 0.00115 -0.00653 Y -0.00097 0.99966 0.02607 Z 0.00656 -0.02606 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10314 0.03536 0.02954 Rotational constants (GHZ): 2.14904 0.73679 0.61546 Zero-point vibrational energy 355779.1 (Joules/Mol) 85.03324 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 39.72 139.80 203.25 324.36 366.61 (Kelvin) 423.50 487.65 565.40 590.09 628.78 654.34 818.25 883.24 919.65 954.07 1074.59 1140.59 1191.42 1229.95 1256.75 1291.31 1358.00 1397.28 1416.38 1522.34 1539.86 1572.52 1603.54 1656.75 1662.38 1672.58 1732.90 1776.86 1787.98 1791.75 1835.68 1844.71 1876.60 1939.21 2126.24 2208.89 2366.98 2370.65 3809.86 3832.22 3901.40 3930.89 3953.40 3960.20 3967.79 3981.51 Zero-point correction= 0.135509 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099694 Sum of electronic and zero-point Energies= 0.057501 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021686 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.364 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.631 25.920 Vibration 1 0.593 1.984 5.994 Vibration 2 0.603 1.951 3.510 Vibration 3 0.615 1.912 2.787 Vibration 4 0.650 1.802 1.915 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.449 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.139319D-45 -45.855989 -105.587316 Total V=0 0.297669D+17 16.473734 37.932174 Vib (Bot) 0.185107D-59 -59.732577 -137.539341 Vib (Bot) 1 0.750108D+01 0.875124 2.015047 Vib (Bot) 2 0.211331D+01 0.324963 0.748255 Vib (Bot) 3 0.143891D+01 0.158033 0.363884 Vib (Bot) 4 0.875392D+00 -0.057798 -0.133084 Vib (Bot) 5 0.764205D+00 -0.116790 -0.268919 Vib (Bot) 6 0.648140D+00 -0.188331 -0.433649 Vib (Bot) 7 0.548221D+00 -0.261045 -0.601077 Vib (Bot) 8 0.455877D+00 -0.341152 -0.785532 Vib (Bot) 9 0.431333D+00 -0.365187 -0.840875 Vib (Bot) 10 0.396497D+00 -0.401761 -0.925088 Vib (Bot) 11 0.375601D+00 -0.425273 -0.979227 Vib (Bot) 12 0.270966D+00 -0.567084 -1.305760 Vib (Bot) 13 0.239760D+00 -0.620223 -1.428117 Vib (V=0) 0.395500D+03 2.597146 5.980150 Vib (V=0) 1 0.801772D+01 0.904051 2.081655 Vib (V=0) 2 0.267165D+01 0.426780 0.982698 Vib (V=0) 3 0.202330D+01 0.306061 0.704732 Vib (V=0) 4 0.150812D+01 0.178437 0.410865 Vib (V=0) 5 0.141324D+01 0.150216 0.345886 Vib (V=0) 6 0.131859D+01 0.120109 0.276561 Vib (V=0) 7 0.124199D+01 0.094117 0.216713 Vib (V=0) 8 0.117663D+01 0.070639 0.162652 Vib (V=0) 9 0.116034D+01 0.064585 0.148712 Vib (V=0) 10 0.113813D+01 0.056192 0.129386 Vib (V=0) 11 0.112536D+01 0.051292 0.118104 Vib (V=0) 12 0.106870D+01 0.028857 0.066446 Vib (V=0) 13 0.105451D+01 0.023052 0.053079 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879172D+06 5.944074 13.686736 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022355 0.000027077 0.000000781 2 6 0.000031896 0.000003584 -0.000002980 3 6 -0.000020149 0.000004112 0.000018261 4 6 -0.000009275 0.000008682 -0.000011997 5 6 0.000041725 0.000002336 -0.000009465 6 6 -0.000011833 -0.000029642 0.000004302 7 1 0.000002826 -0.000004048 0.000001006 8 1 -0.000004231 -0.000000927 0.000001716 9 1 -0.000003039 -0.000001981 0.000001097 10 1 0.000002370 0.000004807 -0.000001052 11 8 -0.000014688 -0.000007577 -0.000011825 12 16 -0.000005462 0.000010772 -0.000065621 13 8 -0.000009779 0.000000137 0.000071163 14 6 0.000000764 -0.000016632 0.000013566 15 1 0.000004753 -0.000004367 0.000001366 16 1 -0.000002370 0.000000186 0.000002935 17 6 0.000019315 0.000017891 -0.000027890 18 1 0.000006639 -0.000011612 0.000004669 19 1 -0.000007106 -0.000002798 0.000009969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071163 RMS 0.000018099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00014 0.00157 0.00405 0.00583 0.01348 Eigenvalues --- 0.01520 0.01795 0.02102 0.03519 0.03552 Eigenvalues --- 0.04571 0.04702 0.04788 0.05120 0.05328 Eigenvalues --- 0.05604 0.06665 0.07268 0.08266 0.09173 Eigenvalues --- 0.10274 0.10773 0.11385 0.12048 0.13688 Eigenvalues --- 0.16800 0.17439 0.19236 0.21687 0.22353 Eigenvalues --- 0.23190 0.29866 0.32570 0.33884 0.39157 Eigenvalues --- 0.45051 0.47696 0.49748 0.55881 0.56701 Eigenvalues --- 0.56981 0.58975 0.61600 0.66642 0.76669 Eigenvalues --- 0.93933 0.95073 1.00802 1.04066 1.22880 Eigenvalues --- 1.23587 Angle between quadratic step and forces= 82.67 degrees. Linear search not attempted -- first point. TrRot= -0.000102 -0.000013 0.000103 -0.000002 -0.000043 -0.000002 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.59036 -0.00002 0.00000 0.00029 0.00017 -5.59018 Y1 -1.62618 0.00003 0.00000 -0.00002 -0.00001 -1.62619 Z1 0.24350 0.00000 0.00000 0.00071 0.00057 0.24407 X2 -3.24867 0.00003 0.00000 0.00035 0.00025 -3.24842 Y2 -2.72823 0.00000 0.00000 -0.00009 -0.00009 -2.72832 Z2 -0.23971 0.00000 0.00000 0.00051 0.00047 -0.23924 X3 -1.05685 -0.00002 0.00000 0.00016 0.00007 -1.05677 Y3 -1.23277 0.00000 0.00000 -0.00011 -0.00012 -1.23289 Z3 -0.46092 0.00002 0.00000 -0.00016 -0.00011 -0.46103 X4 -1.25281 -0.00001 0.00000 0.00017 0.00008 -1.25273 Y4 1.40047 0.00001 0.00000 -0.00002 -0.00003 1.40044 Z4 -0.18872 -0.00001 0.00000 -0.00041 -0.00036 -0.18908 X5 -3.62500 0.00004 0.00000 0.00032 0.00021 -3.62479 Y5 2.49388 0.00000 0.00000 -0.00002 -0.00002 2.49386 Z5 0.30233 -0.00001 0.00000 -0.00035 -0.00040 0.30193 X6 -5.78215 -0.00001 0.00000 0.00028 0.00016 -5.78199 Y6 0.99869 -0.00003 0.00000 -0.00008 -0.00007 0.99862 Z6 0.51429 0.00000 0.00000 0.00019 0.00005 0.51434 X7 -7.26883 0.00000 0.00000 0.00047 0.00034 -7.26849 Y7 -2.80392 0.00000 0.00000 -0.00019 -0.00018 -2.80409 Z7 0.41413 0.00000 0.00000 0.00128 0.00107 0.41520 X8 -3.11060 0.00000 0.00000 0.00023 0.00013 -3.11047 Y8 -4.77105 0.00000 0.00000 -0.00014 -0.00014 -4.77119 Z8 -0.44350 0.00000 0.00000 0.00094 0.00090 -0.44260 X9 -3.77987 0.00000 0.00000 0.00017 0.00006 -3.77981 Y9 4.53554 0.00000 0.00000 -0.00001 -0.00001 4.53554 Z9 0.52402 0.00000 0.00000 -0.00060 -0.00066 0.52336 X10 -7.60785 0.00000 0.00000 0.00038 0.00025 -7.60760 Y10 1.86610 0.00000 0.00000 0.00013 0.00015 1.86624 Z10 0.89337 0.00000 0.00000 0.00021 -0.00002 0.89335 X11 3.22670 -0.00001 0.00000 0.00010 0.00006 3.22676 Y11 2.07670 -0.00001 0.00000 -0.00029 -0.00031 2.07639 Z11 -1.30635 -0.00001 0.00000 -0.00037 -0.00012 -1.30648 X12 4.16097 -0.00001 0.00000 -0.00028 -0.00038 4.16058 Y12 -0.72861 0.00001 0.00000 -0.00005 -0.00008 -0.72869 Z12 -0.11328 -0.00007 0.00000 0.00063 0.00092 -0.11236 X13 4.20765 -0.00001 0.00000 -0.00249 -0.00271 4.20494 Y13 -0.60328 0.00000 0.00000 0.00045 0.00042 -0.60285 Z13 2.64984 0.00007 0.00000 0.00083 0.00111 2.65096 X14 0.96770 0.00000 0.00000 0.00028 0.00020 0.96790 Y14 3.17326 -0.00002 0.00000 -0.00017 -0.00019 3.17307 Z14 -0.32258 0.00001 0.00000 -0.00010 0.00004 -0.32254 X15 0.62407 0.00000 0.00000 0.00053 0.00052 0.62459 Y15 4.75537 0.00000 0.00000 0.00012 0.00010 4.75547 Z15 -1.65951 0.00000 0.00000 0.00021 0.00034 -1.65917 X16 1.40486 0.00000 0.00000 0.00029 0.00013 1.40499 Y16 3.95074 0.00000 0.00000 -0.00061 -0.00063 3.95012 Z16 1.57992 0.00000 0.00000 0.00009 0.00026 1.58018 X17 1.37458 0.00002 0.00000 0.00018 0.00011 1.37470 Y17 -2.53699 0.00002 0.00000 0.00019 0.00017 -2.53682 Z17 -1.02630 -0.00003 0.00000 -0.00102 -0.00086 -1.02716 X18 1.45583 0.00001 0.00000 0.00033 0.00022 1.45605 Y18 -4.40810 -0.00001 0.00000 -0.00049 -0.00051 -4.40861 Z18 -0.08960 0.00000 0.00000 -0.00231 -0.00214 -0.09174 X19 1.51344 -0.00001 0.00000 0.00011 0.00013 1.51357 Y19 -2.90711 0.00000 0.00000 0.00155 0.00153 -2.90557 Z19 -3.08555 0.00001 0.00000 -0.00122 -0.00105 -3.08660 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002710 0.001800 NO RMS Displacement 0.000645 0.001200 YES Predicted change in Energy=-4.311178D-08 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,-2.95829,-0.860535,0.128857|C,-1.7191 2,-1.443718,-0.12685|C,-0.559259,-0.652353,-0.243911|C,-0.662958,0.741 097,-0.099868|C,-1.918267,1.319704,0.159986|C,-3.059782,0.528484,0.272 151|H,-3.846498,-1.483769,0.219149|H,-1.646059,-2.524733,-0.234691|H,- 2.000221,2.400107,0.277298|H,-4.0259,0.987495,0.472752|O,1.707497,1.09 8943,-0.691293|S,2.201888,-0.385565,-0.059945|O,2.226591,-0.31924,1.40 2237|C,0.512084,1.679217,-0.170704|H,0.330245,2.516433,-0.878173|H,0.7 43419,2.090644,0.836057|C,0.727398,-1.342516,-0.543097|H,0.770392,-2.3 32665,-0.047415|H,0.800878,-1.538374,-1.632801||Version=EM64W-G09RevD. 01|State=1-A|HF=-0.0780082|RMSD=6.330e-009|RMSF=1.810e-005|ZeroPoint=0 .1355091|Thermal=0.1450107|Dipole=-0.5694772,-0.3632324,-1.0492031|Dip oleDeriv=-0.2236965,-0.109218,0.0002508,-0.0009634,-0.0587073,0.001381 8,0.0208745,0.0238601,-0.1179958,-0.2354485,0.1109058,-0.0054571,0.002 1626,-0.2722148,-0.0044155,0.008509,-0.0263767,-0.2204295,0.4103693,-0 .1709553,-0.0195116,-0.44412,0.0170646,0.0215751,-0.1434216,0.0096262, 0.1498459,-0.1862278,0.0853192,0.0466934,0.2901449,-0.0586287,-0.04709 16,0.0685378,-0.0220988,-0.0848582,-0.0194682,0.016648,-0.0211776,-0.0 105043,-0.2130461,-0.0032214,-0.0154655,-0.0062267,-0.1404755,-0.32553 53,0.0230587,0.0177359,-0.0400484,-0.2190411,0.0041424,0.0157317,-0.00 51127,-0.1810935,0.2433933,0.1015327,-0.0022656,0.1183178,0.1515941,-0 .014506,-0.007065,-0.0169115,0.1471382,0.0893795,-0.0008227,0.0114573, 0.0173048,0.2891193,0.0171997,0.0098539,0.0123447,0.1570223,0.0868568, 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 22:51:48 2018.