Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 488. 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\ cheletropic-TS2(frequency).chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint --------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.65605 0.72992 -0.64527 C -0.65604 -0.72992 -0.64527 C -1.80164 -1.41358 -0.05879 C -2.85283 -0.724 0.44644 C -2.85283 0.72399 0.44645 C -1.80165 1.41358 -0.05878 H -1.7839 -2.50333 -0.05895 H -3.71958 -1.23184 0.86826 H -3.71958 1.23182 0.86827 H -1.78391 2.50333 -0.05894 C 0.48517 1.41321 -0.99083 H 1.17755 1.09227 -1.76334 H 0.60158 2.46556 -0.75833 C 0.48518 -1.41319 -0.99082 H 0.60159 -2.46555 -0.75833 H 1.17755 -1.09226 -1.76334 S 1.81077 -0.00001 0.37047 O 3.12575 0. -0.18044 O 1.42181 0.00001 1.74024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656047 0.729923 -0.645266 2 6 0 -0.656044 -0.729921 -0.645265 3 6 0 -1.801638 -1.413582 -0.058786 4 6 0 -2.852829 -0.723997 0.446444 5 6 0 -2.852832 0.723987 0.446445 6 6 0 -1.801645 1.413578 -0.058784 7 1 0 -1.783895 -2.503329 -0.058946 8 1 0 -3.719577 -1.231835 0.868264 9 1 0 -3.719581 1.231820 0.868268 10 1 0 -1.783907 2.503325 -0.058942 11 6 0 0.485168 1.413205 -0.990831 12 1 0 1.177552 1.092271 -1.763335 13 1 0 0.601576 2.465563 -0.758332 14 6 0 0.485181 -1.413194 -0.990824 15 1 0 0.601591 -2.465554 -0.758330 16 1 0 1.177552 -1.092259 -1.763341 17 16 0 1.810771 -0.000005 0.370466 18 8 0 3.125749 -0.000003 -0.180438 19 8 0 1.421808 0.000014 1.740244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459844 0.000000 3 C 2.500190 1.457304 0.000000 4 C 2.851590 2.453106 1.354912 0.000000 5 C 2.453107 2.851588 2.435050 1.447984 0.000000 6 C 1.457306 2.500190 2.827160 2.435050 1.354912 7 H 3.474152 2.181924 1.089891 2.136366 3.437094 8 H 3.940112 3.453682 2.137977 1.089534 2.180463 9 H 3.453683 3.940110 3.396481 2.180462 1.089533 10 H 2.181925 3.474152 3.916947 3.437094 2.136366 11 C 1.374286 2.452503 3.753520 4.216114 3.699058 12 H 2.177948 2.816476 4.249748 4.942259 4.611156 13 H 2.146356 3.435915 4.616554 4.853627 4.051853 14 C 2.452501 1.374288 2.469461 3.699060 4.216114 15 H 3.435915 2.146358 2.715054 4.051854 4.853627 16 H 2.816474 2.177948 3.447366 4.611154 4.942256 17 S 2.765809 2.765802 3.902814 4.720074 4.720077 18 O 3.879541 3.879536 5.127587 6.054795 6.054798 19 O 3.246676 3.246679 3.952893 4.524448 4.524445 6 7 8 9 10 6 C 0.000000 7 H 3.916947 0.000000 8 H 3.396482 2.494650 0.000000 9 H 2.137976 4.307893 2.463655 0.000000 10 H 1.089891 5.006654 4.307894 2.494650 0.000000 11 C 2.469459 4.621287 5.303994 4.600985 2.684303 12 H 3.447368 4.960186 6.025666 5.561180 3.696792 13 H 2.715053 5.556033 5.915144 4.779158 2.486182 14 C 3.753520 2.684306 4.600988 5.303993 4.621286 15 H 4.616554 2.486183 4.779159 5.915144 5.556033 16 H 4.249747 3.696789 5.561178 6.025664 4.960185 17 S 3.902822 4.401437 5.687702 5.687705 4.401450 18 O 5.127594 5.512350 7.033895 7.033898 5.512362 19 O 3.952887 4.447510 5.358324 5.358318 4.447499 11 12 13 14 15 11 C 0.000000 12 H 1.085890 0.000000 13 H 1.084004 1.796583 0.000000 14 C 2.826399 2.711735 3.887461 0.000000 15 H 3.887465 3.741642 4.931117 1.084005 0.000000 16 H 2.711737 2.184530 3.741643 1.085891 1.796585 17 S 2.368019 2.479343 2.969068 2.367995 2.969045 18 O 3.102670 2.737535 3.575532 3.102649 3.575510 19 O 3.214525 3.678009 3.604802 3.214523 3.604810 16 17 18 19 16 H 0.000000 17 S 2.479338 0.000000 18 O 2.737531 1.425715 0.000000 19 O 3.678020 1.423933 2.567574 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656047 0.729923 -0.645266 2 6 0 -0.656044 -0.729921 -0.645265 3 6 0 -1.801638 -1.413582 -0.058786 4 6 0 -2.852829 -0.723997 0.446444 5 6 0 -2.852832 0.723987 0.446445 6 6 0 -1.801645 1.413578 -0.058784 7 1 0 -1.783895 -2.503329 -0.058946 8 1 0 -3.719577 -1.231835 0.868264 9 1 0 -3.719581 1.231820 0.868268 10 1 0 -1.783907 2.503325 -0.058942 11 6 0 0.485168 1.413205 -0.990831 12 1 0 1.177552 1.092271 -1.763335 13 1 0 0.601576 2.465563 -0.758332 14 6 0 0.485181 -1.413194 -0.990824 15 1 0 0.601591 -2.465554 -0.758330 16 1 0 1.177552 -1.092259 -1.763341 17 16 0 1.810771 -0.000005 0.370466 18 8 0 3.125749 -0.000003 -0.180438 19 8 0 1.421808 0.000014 1.740244 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052932 0.7011239 0.6546396 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.239748923560 1.379354444068 -1.219376194656 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 -1.239743169536 -1.379350912668 -1.219374304930 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 -3.404602049279 -2.671283036984 -0.111089612241 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 -5.391065192712 -1.368156302733 0.843656721877 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 -5.391070946046 1.368136902067 0.843658611603 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 -3.404615441675 2.671275096865 -0.111085832789 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 -3.371072575167 -4.730606420086 -0.111391968422 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 -7.028981509423 -2.327831092980 1.640780999251 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 -7.028989211514 2.327802142934 1.640788558155 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 -3.371095542866 4.730598482029 -0.111384409518 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 C11 Shell 11 SP 6 bf 29 - 32 0.916834845469 2.670570361926 -1.872399405767 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 H12 Shell 12 S 6 bf 33 - 33 2.225251002914 2.064093035435 -3.332220402325 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 H13 Shell 13 S 6 bf 34 - 34 1.136814023983 4.659238782443 -1.433039969597 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 C14 Shell 14 SP 6 bf 35 - 38 0.916859576178 -2.670549690335 -1.872386177684 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 39 - 39 1.136842656470 -4.659221876773 -1.433036190144 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 40 - 40 2.225251129877 -2.064070393637 -3.332231740682 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 S17 Shell 17 SPD 6 bf 41 - 49 3.421861558536 -0.000009429286 0.700079109752 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 O18 Shell 18 SP 6 bf 50 - 53 5.906809849305 -0.000005573408 -0.340978575759 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 O19 Shell 19 SP 6 bf 54 - 57 2.686828012709 0.000026452904 3.288584392604 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 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 337.7121039710 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) = 0.400173763495E-02 A.U. after 22 cycles NFock= 21 Conv=0.42D-08 -V/T= 1.0001 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=3.33D-01 Max=5.97D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.04D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.84D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.58D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.95D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.95D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 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 -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06067 0.41303 -0.05960 -0.25025 -0.30073 2 1PX 0.02543 -0.02945 0.00347 -0.18556 0.00027 3 1PY -0.01004 -0.06035 0.00581 0.02707 -0.20439 4 1PZ 0.00349 0.03334 0.00416 0.06584 -0.01898 5 2 C 1S 0.06067 0.41303 -0.05960 -0.25025 0.30073 6 1PX 0.02543 -0.02945 0.00347 -0.18557 -0.00027 7 1PY 0.01004 0.06035 -0.00581 -0.02707 -0.20439 8 1PZ 0.00349 0.03334 0.00416 0.06584 0.01898 9 3 C 1S 0.01806 0.32673 -0.04902 0.17465 0.38235 10 1PX 0.00965 0.01727 0.00023 -0.15219 0.03734 11 1PY 0.00713 0.11650 -0.01664 0.06355 0.00331 12 1PZ -0.00276 -0.00815 0.00171 0.06943 -0.01755 13 4 C 1S 0.00848 0.29617 -0.04784 0.38777 0.17280 14 1PX 0.00569 0.09897 -0.01417 0.03797 0.07633 15 1PY 0.00161 0.04477 -0.00723 0.06444 -0.11991 16 1PZ -0.00227 -0.04783 0.00738 -0.01981 -0.03667 17 5 C 1S 0.00848 0.29617 -0.04784 0.38777 -0.17280 18 1PX 0.00569 0.09897 -0.01417 0.03797 -0.07633 19 1PY -0.00161 -0.04477 0.00723 -0.06444 -0.11991 20 1PZ -0.00227 -0.04783 0.00738 -0.01981 0.03667 21 6 C 1S 0.01806 0.32673 -0.04902 0.17464 -0.38235 22 1PX 0.00965 0.01727 0.00023 -0.15219 -0.03734 23 1PY -0.00713 -0.11650 0.01664 -0.06355 0.00331 24 1PZ -0.00276 -0.00815 0.00171 0.06943 0.01755 25 7 H 1S 0.00608 0.09960 -0.01539 0.04585 0.17474 26 8 H 1S 0.00150 0.08381 -0.01418 0.14412 0.06974 27 9 H 1S 0.00150 0.08381 -0.01418 0.14412 -0.06974 28 10 H 1S 0.00608 0.09960 -0.01539 0.04585 -0.17474 29 11 C 1S 0.06749 0.19936 -0.05041 -0.31640 -0.30271 30 1PX 0.00850 -0.08853 -0.00021 0.05477 0.09978 31 1PY -0.02723 -0.06519 0.01343 0.07968 -0.00184 32 1PZ 0.01848 0.02934 0.00668 -0.00869 -0.03427 33 12 H 1S 0.03844 0.06965 -0.03631 -0.14306 -0.09384 34 13 H 1S 0.02308 0.06507 -0.01686 -0.10629 -0.14077 35 14 C 1S 0.06749 0.19936 -0.05041 -0.31640 0.30271 36 1PX 0.00850 -0.08853 -0.00021 0.05477 -0.09978 37 1PY 0.02723 0.06519 -0.01343 -0.07968 -0.00184 38 1PZ 0.01848 0.02934 0.00668 -0.00869 0.03427 39 15 H 1S 0.02308 0.06507 -0.01686 -0.10629 0.14077 40 16 H 1S 0.03844 0.06965 -0.03631 -0.14306 0.09384 41 17 S 1S 0.63389 -0.02778 -0.00742 -0.02250 0.00000 42 1PX 0.15142 -0.12079 -0.30235 0.09625 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 -0.04854 44 1PZ 0.14321 0.00140 0.36664 0.07499 0.00000 45 1D 0 0.04153 0.00558 0.07700 0.00422 0.00000 46 1D+1 -0.07306 0.01519 0.00930 -0.01605 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00366 48 1D+2 0.05204 -0.01260 -0.04377 0.00717 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00448 50 18 O 1S 0.42850 -0.15837 -0.57015 0.08782 0.00000 51 1PX -0.22783 0.04864 0.17944 -0.00867 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 -0.01147 53 1PZ 0.12374 -0.03187 -0.04356 0.03046 0.00000 54 19 O 1S 0.44563 0.02140 0.58785 0.06690 0.00000 55 1PX 0.09695 -0.01912 0.02875 0.02637 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 -0.01148 57 1PZ -0.24612 -0.00877 -0.18223 -0.00624 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S -0.13120 -0.19806 -0.20640 -0.21133 -0.02956 2 1PX -0.15858 0.21370 -0.04183 0.13357 -0.03353 3 1PY -0.08666 0.07073 0.31044 -0.12604 -0.04754 4 1PZ 0.05865 -0.08261 0.03364 -0.06275 0.05927 5 2 C 1S 0.13119 -0.19806 -0.20640 0.21134 -0.02954 6 1PX 0.15858 0.21370 -0.04183 -0.13357 -0.03355 7 1PY -0.08666 -0.07073 -0.31044 -0.12604 0.04753 8 1PZ -0.05865 -0.08261 0.03364 0.06274 0.05928 9 3 C 1S -0.28201 -0.18682 0.29078 0.12658 0.03964 10 1PX 0.16703 -0.14968 -0.01807 0.26165 -0.01085 11 1PY -0.01299 -0.01754 -0.19787 -0.01173 0.01227 12 1PZ -0.07694 0.07986 0.01354 -0.13105 0.01556 13 4 C 1S -0.28037 0.29489 -0.10219 -0.24444 -0.03385 14 1PX -0.06408 -0.15314 0.10913 0.06756 0.05677 15 1PY 0.18573 0.11616 -0.20262 0.15085 -0.03124 16 1PZ 0.03184 0.07639 -0.05055 -0.03385 -0.02282 17 5 C 1S 0.28037 0.29489 -0.10219 0.24444 -0.03382 18 1PX 0.06408 -0.15314 0.10913 -0.06757 0.05676 19 1PY 0.18573 -0.11617 0.20262 0.15084 0.03126 20 1PZ -0.03184 0.07639 -0.05055 0.03386 -0.02281 21 6 C 1S 0.28201 -0.18682 0.29078 -0.12658 0.03963 22 1PX -0.16703 -0.14968 -0.01807 -0.26165 -0.01088 23 1PY -0.01299 0.01754 0.19787 -0.01173 -0.01227 24 1PZ 0.07694 0.07986 0.01354 0.13105 0.01557 25 7 H 1S -0.11676 -0.07304 0.24978 0.06684 0.00925 26 8 H 1S -0.13797 0.18816 -0.05355 -0.19400 -0.03999 27 9 H 1S 0.13797 0.18816 -0.05354 0.19401 -0.03997 28 10 H 1S 0.11675 -0.07304 0.24978 -0.06685 0.00924 29 11 C 1S -0.35979 0.28078 0.16838 0.24340 -0.08831 30 1PX 0.03078 0.10641 0.06144 0.20055 0.06996 31 1PY -0.00315 0.01004 0.17413 0.06882 -0.05498 32 1PZ -0.00223 -0.04934 -0.01183 -0.08763 0.04781 33 12 H 1S -0.14828 0.19272 0.08304 0.20664 -0.02087 34 13 H 1S -0.16442 0.13489 0.18089 0.15850 -0.06269 35 14 C 1S 0.35979 0.28078 0.16838 -0.24339 -0.08834 36 1PX -0.03077 0.10641 0.06144 -0.20056 0.06993 37 1PY -0.00315 -0.01004 -0.17413 0.06881 0.05499 38 1PZ 0.00223 -0.04934 -0.01183 0.08762 0.04782 39 15 H 1S 0.16442 0.13489 0.18089 -0.15849 -0.06271 40 16 H 1S 0.14828 0.19272 0.08304 -0.20663 -0.02089 41 17 S 1S 0.00000 0.09479 0.00698 -0.00003 0.50448 42 1PX 0.00000 -0.08007 0.00409 0.00001 -0.06770 43 1PY -0.06997 0.00000 0.00000 0.09162 0.00000 44 1PZ 0.00000 -0.07204 -0.00409 0.00000 -0.05752 45 1D 0 0.00000 0.00158 0.00217 0.00000 -0.00670 46 1D+1 0.00000 0.01224 0.00061 0.00000 0.00939 47 1D-1 0.00591 0.00000 0.00000 -0.00685 0.00000 48 1D+2 0.00000 -0.01093 -0.00657 0.00000 -0.00919 49 1D-2 0.00545 0.00000 0.00000 -0.00140 0.00000 50 18 O 1S 0.00000 -0.12085 -0.02814 0.00003 -0.49636 51 1PX 0.00000 -0.02792 -0.00614 0.00002 -0.26852 52 1PY -0.02048 0.00000 0.00000 0.04505 0.00000 53 1PZ 0.00000 -0.02671 -0.00337 -0.00001 0.09321 54 19 O 1S 0.00000 -0.06139 0.00523 0.00003 -0.49784 55 1PX 0.00000 -0.01718 0.00462 0.00000 0.05776 56 1PY -0.01825 0.00000 0.00000 0.03524 0.00000 57 1PZ 0.00000 -0.02297 0.00206 0.00002 -0.28197 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 1 1 C 1S -0.09118 0.03619 0.20624 0.06032 0.03526 2 1PX -0.15951 -0.11666 0.15308 -0.21486 -0.01679 3 1PY -0.08588 0.24197 0.08106 -0.06330 -0.00551 4 1PZ 0.04433 0.09972 -0.06034 -0.19806 0.06003 5 2 C 1S -0.09118 0.03619 -0.20625 0.06032 -0.03527 6 1PX -0.15951 -0.11666 -0.15308 -0.21486 0.01682 7 1PY 0.08588 -0.24197 0.08107 0.06330 -0.00553 8 1PZ 0.04433 0.09972 0.06034 -0.19807 -0.06000 9 3 C 1S -0.01672 -0.07897 0.18145 0.00933 -0.01524 10 1PX -0.04765 0.24749 0.02733 0.03371 -0.01265 11 1PY 0.28503 0.10195 -0.21384 -0.04461 -0.11432 12 1PZ 0.00994 -0.10540 -0.01297 -0.17774 -0.01111 13 4 C 1S -0.03379 0.02859 -0.19132 -0.01652 -0.00964 14 1PX 0.29621 -0.09767 0.13513 -0.17975 -0.05605 15 1PY 0.14649 0.28809 0.08707 -0.01955 -0.00556 16 1PZ -0.15055 0.05452 -0.06542 -0.03371 0.02084 17 5 C 1S -0.03379 0.02859 0.19131 -0.01652 0.00964 18 1PX 0.29621 -0.09767 -0.13513 -0.17974 0.05607 19 1PY -0.14649 -0.28809 0.08707 0.01955 -0.00556 20 1PZ -0.15055 0.05452 0.06542 -0.03372 -0.02084 21 6 C 1S -0.01672 -0.07897 -0.18145 0.00933 0.01524 22 1PX -0.04765 0.24749 -0.02733 0.03371 0.01265 23 1PY -0.28503 -0.10195 -0.21384 0.04460 -0.11433 24 1PZ 0.00994 -0.10540 0.01297 -0.17774 0.01114 25 7 H 1S -0.19060 -0.09615 0.24197 0.03785 0.07541 26 8 H 1S -0.25358 -0.00763 -0.21498 0.09180 0.03388 27 9 H 1S -0.25358 -0.00763 0.21497 0.09179 -0.03389 28 10 H 1S -0.19060 -0.09615 -0.24197 0.03785 -0.07542 29 11 C 1S 0.08111 0.04421 -0.01270 -0.00106 -0.04275 30 1PX 0.23816 -0.12634 -0.26930 0.04890 0.05442 31 1PY 0.09847 0.28292 -0.21980 0.03979 -0.10455 32 1PZ -0.12292 0.14871 0.07482 -0.26597 0.07982 33 12 H 1S 0.18430 -0.16304 -0.11140 0.14587 -0.00835 34 13 H 1S 0.09784 0.20746 -0.16453 -0.00656 -0.07719 35 14 C 1S 0.08111 0.04421 0.01270 -0.00105 0.04275 36 1PX 0.23815 -0.12634 0.26930 0.04889 -0.05443 37 1PY -0.09846 -0.28293 -0.21979 -0.03981 -0.10455 38 1PZ -0.12292 0.14871 -0.07483 -0.26599 -0.07978 39 15 H 1S 0.09784 0.20746 0.16452 -0.00655 0.07719 40 16 H 1S 0.18430 -0.16304 0.11140 0.14588 0.00833 41 17 S 1S -0.02244 0.01769 0.00000 -0.06095 0.00000 42 1PX -0.01030 0.08504 0.00000 0.34072 -0.00003 43 1PY 0.00000 0.00000 -0.07809 0.00005 0.57673 44 1PZ -0.05238 0.11607 0.00000 0.06294 -0.00001 45 1D 0 0.00614 -0.00691 0.00000 -0.01577 0.00000 46 1D+1 -0.00178 0.00397 0.00000 0.03655 0.00000 47 1D-1 0.00000 0.00000 0.00011 0.00000 0.03166 48 1D+2 -0.00764 0.00208 0.00000 0.01323 0.00000 49 1D-2 0.00000 0.00000 -0.00735 0.00000 0.03646 50 18 O 1S -0.00107 -0.04714 0.00000 -0.25079 0.00002 51 1PX -0.01098 -0.00069 0.00000 -0.22711 0.00002 52 1PY 0.00000 0.00000 -0.06700 0.00004 0.52592 53 1PZ -0.05000 0.11841 0.00000 0.28908 -0.00002 54 19 O 1S 0.07527 -0.11330 0.00000 0.08088 -0.00001 55 1PX -0.02534 0.09338 0.00000 0.27962 -0.00002 56 1PY 0.00000 0.00000 -0.05236 0.00004 0.52313 57 1PZ 0.05542 -0.07522 0.00000 0.23666 -0.00003 16 17 18 19 20 O O O O O Eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 1 1 C 1S -0.00993 -0.04517 -0.03334 -0.02225 -0.05426 2 1PX 0.14103 0.18395 0.21306 -0.08032 -0.03422 3 1PY 0.03845 0.01181 0.16583 0.02756 0.26638 4 1PZ -0.19179 -0.05708 -0.03131 0.10886 -0.14944 5 2 C 1S -0.00993 0.04517 -0.03334 0.02225 -0.05426 6 1PX 0.14103 -0.18394 0.21307 0.08032 -0.03423 7 1PY -0.03845 0.01180 -0.16583 0.02755 -0.26638 8 1PZ -0.19179 0.05708 -0.03131 -0.10887 -0.14943 9 3 C 1S -0.02033 0.05665 -0.01017 0.06310 0.04856 10 1PX -0.20071 -0.02372 -0.08503 -0.07425 0.08906 11 1PY 0.04798 0.44862 0.03084 -0.09145 -0.09202 12 1PZ 0.03043 -0.00964 0.08721 -0.00093 -0.17903 13 4 C 1S 0.02480 0.03354 0.03442 -0.05288 0.02399 14 1PX 0.15374 0.24586 0.18164 0.08165 -0.02157 15 1PY -0.04245 0.02369 0.07912 0.01505 0.33748 16 1PZ -0.12618 -0.12672 -0.04858 -0.05502 -0.11568 17 5 C 1S 0.02480 -0.03354 0.03442 0.05288 0.02398 18 1PX 0.15374 -0.24585 0.18164 -0.08165 -0.02156 19 1PY 0.04245 0.02369 -0.07912 0.01504 -0.33748 20 1PZ -0.12618 0.12672 -0.04858 0.05502 -0.11569 21 6 C 1S -0.02032 -0.05666 -0.01016 -0.06309 0.04857 22 1PX -0.20071 0.02372 -0.08503 0.07425 0.08905 23 1PY -0.04799 0.44862 -0.03085 -0.09145 0.09203 24 1PZ 0.03043 0.00964 0.08721 0.00092 -0.17903 25 7 H 1S -0.04901 -0.29414 -0.03142 0.09092 0.09255 26 8 H 1S -0.09845 -0.16703 -0.12989 -0.09927 -0.12598 27 9 H 1S -0.09846 0.16702 -0.12989 0.09927 -0.12599 28 10 H 1S -0.04901 0.29414 -0.03142 -0.09092 0.09255 29 11 C 1S 0.05296 -0.02351 0.01195 -0.03742 -0.03082 30 1PX -0.18512 -0.12698 -0.20307 -0.07023 -0.06654 31 1PY -0.01373 -0.05515 -0.09448 0.42035 -0.23919 32 1PZ -0.05415 0.10500 0.11683 0.28124 -0.17068 33 12 H 1S -0.04727 -0.10692 -0.12571 -0.26477 0.10456 34 13 H 1S -0.00565 -0.03561 -0.06106 0.31146 -0.21915 35 14 C 1S 0.05296 0.02351 0.01194 0.03742 -0.03082 36 1PX -0.18513 0.12697 -0.20307 0.07022 -0.06654 37 1PY 0.01372 -0.05514 0.09448 0.42036 0.23917 38 1PZ -0.05414 -0.10499 0.11683 -0.28125 -0.17067 39 15 H 1S -0.00564 0.03560 -0.06106 -0.31147 -0.21914 40 16 H 1S -0.04728 0.10691 -0.12571 0.26478 0.10455 41 17 S 1S -0.07985 0.00000 -0.00592 0.00000 0.03610 42 1PX 0.13672 0.00000 0.19351 0.00000 -0.12167 43 1PY 0.00000 0.11494 0.00000 0.03319 0.00000 44 1PZ 0.35749 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0.051203 3 C -0.172169 4 C -0.125513 5 C -0.125512 6 C -0.172170 7 H 0.155486 8 H 0.150227 9 H 0.150227 10 H 0.155486 11 C -0.412635 12 H 0.175703 13 H 0.165885 14 C -0.412632 15 H 0.165884 16 H 0.175703 17 S 1.340401 18 O -0.672875 19 O -0.643909 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051209 2 C 0.051203 3 C -0.016683 4 C 0.024714 5 C 0.024715 6 C -0.016684 11 C -0.071047 14 C -0.071044 17 S 1.340401 18 O -0.672875 19 O -0.643909 APT charges: 1 1 C -0.081986 2 C -0.082008 3 C -0.166457 4 C -0.161557 5 C -0.161551 6 C -0.166461 7 H 0.179004 8 H 0.190464 9 H 0.190463 10 H 0.179005 11 C -0.264663 12 H 0.123260 13 H 0.220280 14 C -0.264649 15 H 0.220280 16 H 0.123259 17 S 1.671551 18 O -0.955850 19 O -0.792378 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081986 2 C -0.082008 3 C 0.012546 4 C 0.028906 5 C 0.028912 6 C 0.012543 11 C 0.078877 14 C 0.078890 17 S 1.671551 18 O -0.955850 19 O -0.792378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2222 Y= -0.0001 Z= -1.9529 Tot= 3.7679 N-N= 3.377121039710D+02 E-N=-6.035231090138D+02 KE=-3.434126027062D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179094 -0.911280 2 O -1.109519 -1.101018 3 O -1.091789 -0.871273 4 O -1.031674 -1.024894 5 O -0.997329 -1.002862 6 O -0.910144 -0.910249 7 O -0.858972 -0.859476 8 O -0.782179 -0.777059 9 O -0.736733 -0.735604 10 O -0.731251 -0.607865 11 O -0.640870 -0.624416 12 O -0.619889 -0.575839 13 O -0.601198 -0.606867 14 O -0.554957 -0.472073 15 O -0.552545 -0.403009 16 O -0.541595 -0.426804 17 O -0.537174 -0.519992 18 O -0.532717 -0.426759 19 O -0.521924 -0.533828 20 O -0.512253 -0.481294 21 O -0.481915 -0.442142 22 O -0.466790 -0.448289 23 O -0.443618 -0.438849 24 O -0.435140 -0.269253 25 O -0.431657 -0.268672 26 O -0.415215 -0.381818 27 O -0.398901 -0.404880 28 O -0.329451 -0.289415 29 O -0.329427 -0.354852 30 V -0.054840 -0.293510 31 V -0.015584 -0.176834 32 V 0.016251 -0.263523 33 V 0.027783 -0.230584 34 V 0.046743 -0.097465 35 V 0.082053 -0.238586 36 V 0.102043 -0.037333 37 V 0.130768 -0.214235 38 V 0.134065 -0.206933 39 V 0.148558 -0.229273 40 V 0.159656 -0.195998 41 V 0.169937 -0.217926 42 V 0.175799 -0.197582 43 V 0.183567 -0.207582 44 V 0.196615 -0.235346 45 V 0.197517 -0.222739 46 V 0.201913 -0.240599 47 V 0.204242 -0.244157 48 V 0.208171 -0.268416 49 V 0.213879 -0.230416 50 V 0.215101 -0.230319 51 V 0.215318 -0.232411 52 V 0.220597 -0.224934 53 V 0.289537 -0.077377 54 V 0.292943 -0.123734 55 V 0.301229 -0.085606 56 V 0.302116 -0.106763 57 V 0.337424 -0.036236 Total kinetic energy from orbitals=-3.434126027062D+01 Exact polarizability: 160.784 -0.001 107.372 -19.756 0.000 61.762 Approx polarizability: 131.069 0.000 83.335 -27.280 0.000 56.606 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 --- -486.6588 -1.5052 -1.4907 -0.2598 -0.0181 0.8138 Low frequencies --- 1.4816 73.6335 77.7458 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2123420 77.6622618 29.4633260 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 -- -486.6588 73.6335 77.7458 Red. masses -- 5.9710 7.6309 6.2041 Frc consts -- 0.8332 0.0244 0.0221 IR Inten -- 10.2107 3.4691 1.5957 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.04 0.03 0.00 -0.11 -0.03 0.04 -0.06 2 6 -0.04 0.05 0.04 0.03 0.00 -0.11 0.03 0.04 0.06 3 6 0.02 0.01 -0.03 0.10 0.00 0.02 0.11 0.05 0.21 4 6 -0.01 0.02 -0.01 0.19 0.00 0.21 0.07 0.04 0.13 5 6 -0.01 -0.02 -0.01 0.19 0.00 0.21 -0.07 0.04 -0.13 6 6 0.02 -0.01 -0.03 0.10 0.00 0.02 -0.11 0.05 -0.21 7 1 0.02 0.02 -0.02 0.09 0.00 -0.01 0.20 0.05 0.39 8 1 0.01 -0.01 -0.01 0.26 0.00 0.35 0.12 0.04 0.24 9 1 0.01 0.01 -0.01 0.26 0.00 0.35 -0.12 0.04 -0.24 10 1 0.02 -0.02 -0.02 0.09 0.00 -0.01 -0.20 0.05 -0.39 11 6 0.23 -0.16 0.24 0.03 -0.01 -0.15 -0.05 0.07 -0.05 12 1 -0.16 0.06 -0.21 0.01 -0.03 -0.16 0.04 0.04 0.05 13 1 0.27 -0.20 0.38 0.04 -0.01 -0.17 -0.10 0.08 -0.10 14 6 0.23 0.16 0.24 0.03 0.01 -0.15 0.05 0.07 0.05 15 1 0.27 0.20 0.38 0.04 0.01 -0.17 0.10 0.08 0.10 16 1 -0.16 -0.06 -0.21 0.01 0.03 -0.16 -0.04 0.04 -0.05 17 16 -0.16 0.00 -0.17 -0.10 0.00 -0.04 0.00 -0.03 0.00 18 8 -0.04 0.00 0.03 0.03 0.00 0.25 0.00 0.16 0.00 19 8 0.02 0.00 -0.08 -0.40 0.00 -0.12 0.00 -0.42 0.00 4 5 6 A A A Frequencies -- 97.9683 149.9304 165.3703 Red. masses -- 6.5295 10.1526 4.0962 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4859 4.9915 16.4918 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 0.01 0.04 0.00 -0.17 0.03 -0.02 0.05 2 6 -0.05 -0.10 -0.01 0.04 0.00 -0.17 -0.03 -0.02 -0.05 3 6 -0.15 -0.01 -0.08 0.07 0.00 -0.12 0.03 0.00 0.11 4 6 -0.08 0.08 -0.06 0.18 0.00 0.10 0.04 0.01 0.10 5 6 0.08 0.08 0.06 0.18 0.00 0.10 -0.04 0.01 -0.10 6 6 0.15 -0.01 0.08 0.07 0.00 -0.12 -0.03 0.00 -0.11 7 1 -0.28 -0.01 -0.16 0.03 0.00 -0.21 0.08 0.00 0.23 8 1 -0.16 0.14 -0.13 0.25 0.00 0.25 0.10 0.02 0.25 9 1 0.16 0.14 0.13 0.25 0.00 0.25 -0.10 0.02 -0.25 10 1 0.28 -0.01 0.16 0.03 0.00 -0.21 -0.08 0.00 -0.23 11 6 0.09 -0.18 -0.04 0.08 0.00 -0.04 0.12 -0.05 0.25 12 1 0.01 -0.22 -0.10 0.17 0.00 0.03 0.11 0.07 0.19 13 1 0.17 -0.18 -0.07 0.06 0.00 -0.03 0.14 -0.08 0.40 14 6 -0.09 -0.18 0.04 0.08 0.00 -0.04 -0.12 -0.05 -0.25 15 1 -0.17 -0.18 0.07 0.06 0.00 -0.03 -0.14 -0.08 -0.40 16 1 -0.01 -0.22 0.10 0.17 0.00 0.03 -0.11 0.07 -0.19 17 16 0.00 0.01 0.00 -0.21 0.00 0.17 0.00 -0.08 0.00 18 8 0.00 0.45 0.00 -0.38 0.00 -0.25 0.00 0.11 0.00 19 8 0.00 -0.12 0.00 0.17 0.00 0.27 0.00 0.15 0.00 7 8 9 A A A Frequencies -- 227.6270 241.4403 287.6698 Red. masses -- 5.2896 13.2190 3.8463 Frc consts -- 0.1615 0.4540 0.1875 IR Inten -- 5.2493 83.8290 24.9323 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 0.15 -0.04 0.11 -0.03 0.03 0.01 -0.01 2 6 0.13 -0.01 0.15 0.04 0.11 0.03 0.03 -0.01 -0.01 3 6 0.14 -0.01 0.18 0.06 0.04 -0.04 -0.04 0.01 -0.11 4 6 -0.01 0.00 -0.15 0.01 -0.02 -0.06 0.03 0.00 0.05 5 6 -0.01 0.00 -0.15 -0.01 -0.02 0.06 0.03 0.00 0.05 6 6 0.14 0.01 0.18 -0.06 0.04 0.04 -0.04 -0.01 -0.11 7 1 0.24 0.00 0.37 0.09 0.04 -0.10 -0.12 0.01 -0.26 8 1 -0.09 0.00 -0.32 -0.01 -0.07 -0.15 0.06 0.00 0.11 9 1 -0.09 0.00 -0.32 0.01 -0.07 0.15 0.06 0.00 0.11 10 1 0.24 0.00 0.37 -0.09 0.04 0.10 -0.12 -0.01 -0.26 11 6 0.04 0.05 -0.03 -0.15 0.15 -0.19 0.01 0.13 0.18 12 1 0.02 0.01 -0.03 0.02 0.05 0.03 0.15 0.28 0.25 13 1 0.02 0.07 -0.11 -0.17 0.17 -0.30 -0.11 0.11 0.33 14 6 0.04 -0.05 -0.03 0.15 0.15 0.19 0.01 -0.13 0.18 15 1 0.02 -0.07 -0.11 0.17 0.17 0.30 -0.11 -0.11 0.33 16 1 0.02 -0.01 -0.03 -0.02 0.05 -0.03 0.15 -0.28 0.25 17 16 -0.06 0.00 0.01 0.00 -0.50 0.00 0.08 0.00 0.02 18 8 -0.16 0.00 -0.19 0.00 0.27 0.00 -0.01 0.00 -0.17 19 8 -0.20 0.00 -0.04 0.00 0.28 0.00 -0.20 0.00 -0.08 10 11 12 A A A Frequencies -- 366.2145 410.2176 442.5090 Red. masses -- 3.6330 2.5421 2.6365 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4895 0.5064 0.9949 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.04 0.03 0.14 0.06 0.01 -0.10 0.08 2 6 0.05 0.00 -0.04 -0.03 0.14 -0.06 -0.01 -0.10 -0.08 3 6 0.06 0.02 0.03 0.03 0.02 -0.08 -0.08 -0.01 -0.10 4 6 0.03 0.00 -0.03 0.06 -0.08 0.09 0.07 0.07 0.14 5 6 0.03 0.00 -0.03 -0.06 -0.08 -0.09 -0.07 0.07 -0.14 6 6 0.06 -0.02 0.03 -0.03 0.02 0.08 0.08 -0.01 0.10 7 1 0.10 0.02 0.13 0.12 0.02 -0.15 -0.20 -0.01 -0.14 8 1 0.03 0.00 -0.04 0.19 -0.14 0.29 0.22 0.10 0.49 9 1 0.03 0.00 -0.04 -0.19 -0.14 -0.29 -0.22 0.10 -0.49 10 1 0.10 -0.02 0.13 -0.12 0.02 0.15 0.20 -0.01 0.14 11 6 -0.07 0.22 0.04 0.11 -0.04 -0.07 -0.11 0.03 -0.02 12 1 0.05 0.46 0.06 -0.06 -0.26 -0.14 -0.10 0.13 -0.04 13 1 -0.27 0.21 0.21 0.35 -0.06 -0.18 -0.21 0.03 0.03 14 6 -0.07 -0.22 0.04 -0.11 -0.04 0.07 0.11 0.03 0.02 15 1 -0.27 -0.21 0.21 -0.35 -0.06 0.18 0.21 0.03 -0.03 16 1 0.05 -0.46 0.06 0.06 -0.26 0.14 0.10 0.13 0.04 17 16 -0.11 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 449.2715 486.3386 558.3647 Red. masses -- 2.9831 4.8320 6.7789 Frc consts -- 0.3548 0.6734 1.2452 IR Inten -- 47.1042 0.3610 1.1512 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.01 0.23 -0.18 -0.02 0.09 0.16 -0.02 -0.05 2 6 0.10 -0.01 0.23 0.18 -0.02 -0.09 0.16 0.02 -0.05 3 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 -0.05 0.35 0.01 4 6 0.04 0.00 0.03 0.14 0.13 -0.10 -0.25 0.02 0.12 5 6 0.04 0.00 0.03 -0.14 0.13 0.10 -0.25 -0.02 0.12 6 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 -0.05 -0.35 0.01 7 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 -0.06 0.33 -0.03 8 1 -0.01 0.01 -0.06 0.17 -0.02 -0.19 -0.14 -0.20 0.05 9 1 -0.01 -0.01 -0.06 -0.17 -0.02 0.19 -0.14 0.20 0.05 10 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 -0.06 -0.33 -0.03 11 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 0.14 0.05 -0.08 12 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 0.15 0.06 -0.08 13 1 -0.05 0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 -0.10 14 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 0.14 -0.05 -0.08 15 1 -0.05 -0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 -0.10 16 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 0.15 -0.06 -0.08 17 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 16 17 18 A A A Frequencies -- 708.2477 729.4298 741.3191 Red. masses -- 3.1354 1.1333 1.0747 Frc consts -- 0.9266 0.3553 0.3480 IR Inten -- 0.0285 3.3455 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.03 0.26 0.00 0.00 0.01 0.01 0.00 0.02 2 6 -0.12 -0.03 -0.26 0.00 0.00 0.01 -0.01 0.00 -0.02 3 6 0.00 -0.02 0.04 0.02 0.01 0.02 0.01 0.00 -0.01 4 6 -0.04 0.00 -0.06 0.01 0.00 0.01 0.02 0.01 0.00 5 6 0.04 0.00 0.06 0.01 0.00 0.01 -0.02 0.01 0.00 6 6 0.00 -0.02 -0.04 0.02 -0.01 0.02 -0.01 0.00 0.01 7 1 0.20 -0.01 0.53 -0.09 0.00 -0.22 -0.02 0.00 -0.06 8 1 -0.06 0.03 -0.07 -0.09 0.00 -0.21 0.02 -0.01 -0.01 9 1 0.06 0.03 0.07 -0.09 0.00 -0.21 -0.02 -0.01 0.01 10 1 -0.20 -0.01 -0.53 -0.09 0.00 -0.22 0.02 0.00 0.06 11 6 -0.02 0.04 -0.03 -0.02 0.02 -0.05 0.02 -0.01 0.04 12 1 -0.16 -0.06 -0.12 -0.27 0.15 -0.32 0.28 -0.17 0.34 13 1 0.02 0.06 -0.17 0.19 -0.10 0.38 -0.22 0.13 -0.45 14 6 0.02 0.04 0.03 -0.02 -0.02 -0.05 -0.02 -0.01 -0.04 15 1 -0.02 0.06 0.17 0.19 0.10 0.38 0.22 0.13 0.45 16 1 0.16 -0.06 0.12 -0.27 -0.15 -0.32 -0.28 -0.17 -0.34 17 16 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.0147 820.6282 859.5269 Red. masses -- 1.2593 5.6165 2.7380 Frc consts -- 0.4904 2.2285 1.1918 IR Inten -- 73.9811 2.3847 6.3433 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.11 -0.01 -0.05 0.03 0.13 -0.05 2 6 -0.02 0.00 -0.05 -0.11 -0.01 0.05 0.03 -0.13 -0.05 3 6 0.03 0.00 0.06 0.06 -0.22 -0.03 -0.09 -0.14 0.05 4 6 0.02 0.00 0.05 0.27 0.16 -0.13 -0.05 -0.03 0.03 5 6 0.02 0.00 0.05 -0.27 0.16 0.13 -0.05 0.03 0.03 6 6 0.03 0.00 0.06 -0.06 -0.22 0.03 -0.09 0.14 0.05 7 1 -0.12 0.00 -0.26 -0.06 -0.20 0.09 -0.20 -0.14 0.09 8 1 -0.24 0.00 -0.49 0.29 0.05 -0.14 -0.14 0.10 0.00 9 1 -0.24 0.00 -0.49 -0.29 0.05 0.14 -0.14 -0.10 0.00 10 1 -0.12 0.00 -0.26 0.06 -0.20 -0.09 -0.20 0.14 0.09 11 6 0.00 -0.03 0.02 0.14 0.05 -0.08 0.10 0.10 -0.03 12 1 0.20 -0.04 0.20 0.22 0.25 -0.07 0.13 -0.14 0.07 13 1 -0.13 0.02 -0.11 0.06 0.03 0.09 0.53 0.03 0.04 14 6 0.00 0.03 0.02 -0.14 0.05 0.08 0.10 -0.10 -0.03 15 1 -0.13 -0.02 -0.11 -0.06 0.03 -0.09 0.53 -0.03 0.04 16 1 0.20 0.04 0.20 -0.22 0.25 0.07 0.13 0.14 0.07 17 16 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 19 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 22 23 24 A A A Frequencies -- 894.3092 944.5317 955.8839 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1304 5.6568 7.1868 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.06 -0.02 0.01 -0.01 0.04 -0.02 0.05 2 6 0.03 0.00 0.06 -0.02 -0.01 -0.01 -0.04 -0.02 -0.05 3 6 -0.03 0.03 -0.10 0.02 0.06 -0.05 0.04 0.09 0.00 4 6 -0.03 -0.01 -0.06 0.04 0.02 0.02 0.02 -0.02 0.03 5 6 0.03 -0.01 0.06 0.04 -0.02 0.02 -0.02 -0.02 -0.03 6 6 0.03 0.03 0.10 0.02 -0.06 -0.05 -0.04 0.09 0.00 7 1 0.27 0.03 0.48 0.13 0.06 0.15 0.05 0.08 -0.11 8 1 0.16 -0.03 0.31 -0.04 -0.04 -0.22 -0.03 -0.14 -0.20 9 1 -0.16 -0.03 -0.31 -0.04 0.04 -0.22 0.03 -0.14 0.20 10 1 -0.27 0.03 -0.48 0.13 -0.06 0.15 -0.05 0.08 0.11 11 6 0.01 -0.03 -0.01 -0.05 0.07 0.07 0.04 -0.07 -0.07 12 1 0.14 0.08 0.08 -0.30 -0.39 -0.01 0.30 0.39 0.01 13 1 -0.11 -0.02 0.06 0.31 0.05 -0.20 -0.33 -0.06 0.21 14 6 -0.01 -0.03 0.01 -0.05 -0.07 0.07 -0.04 -0.07 0.07 15 1 0.11 -0.02 -0.06 0.31 -0.05 -0.20 0.33 -0.06 -0.21 16 1 -0.14 0.08 -0.08 -0.30 0.39 -0.01 -0.30 0.39 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 956.6656 976.2030 985.6462 Red. masses -- 1.6689 2.9042 1.6946 Frc consts -- 0.8999 1.6307 0.9700 IR Inten -- 21.3369 194.9108 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.03 0.02 -0.05 0.01 0.00 0.03 2 6 0.01 0.00 0.01 -0.03 -0.02 -0.05 -0.01 0.00 -0.03 3 6 -0.06 -0.04 -0.08 0.04 0.00 0.07 0.05 0.01 0.08 4 6 0.02 -0.01 0.07 -0.02 0.01 -0.04 -0.06 0.00 -0.13 5 6 0.02 0.01 0.07 -0.02 -0.01 -0.04 0.06 0.00 0.13 6 6 -0.06 0.04 -0.08 0.04 0.00 0.07 -0.05 0.01 -0.08 7 1 0.17 -0.03 0.43 -0.19 -0.01 -0.30 -0.15 0.01 -0.33 8 1 -0.19 0.03 -0.32 0.08 0.01 0.17 0.26 -0.03 0.51 9 1 -0.19 -0.03 -0.32 0.08 -0.01 0.17 -0.26 -0.03 -0.51 10 1 0.17 0.03 0.43 -0.19 0.01 -0.30 0.15 0.01 0.33 11 6 0.04 0.00 -0.02 0.03 0.05 0.06 0.01 -0.01 -0.01 12 1 -0.03 0.21 -0.16 -0.25 -0.06 -0.17 0.02 0.07 -0.03 13 1 -0.18 0.05 -0.07 -0.02 0.15 -0.39 -0.06 0.00 0.02 14 6 0.04 0.00 -0.02 0.03 -0.05 0.06 -0.01 -0.01 0.01 15 1 -0.18 -0.05 -0.07 -0.02 -0.15 -0.39 0.06 0.00 -0.02 16 1 -0.03 -0.21 -0.16 -0.25 0.06 -0.17 -0.02 0.07 0.03 17 16 -0.01 0.00 -0.01 -0.05 0.00 -0.04 0.00 0.00 0.00 18 8 0.07 0.00 -0.04 0.19 0.00 -0.09 0.00 0.00 0.00 19 8 -0.03 0.00 0.09 -0.07 0.00 0.20 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1025.1377 1049.1264 1103.5141 Red. masses -- 1.7311 1.1966 1.8017 Frc consts -- 1.0718 0.7760 1.2927 IR Inten -- 38.3625 2.1924 3.3097 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.00 0.00 0.03 -0.01 0.04 0.01 2 6 0.01 0.00 0.03 0.00 0.00 -0.03 -0.01 -0.04 0.01 3 6 0.01 0.03 -0.02 0.00 -0.01 0.01 -0.02 0.06 0.01 4 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.08 0.15 -0.03 5 6 0.01 0.00 0.00 0.01 0.00 0.00 0.08 -0.15 -0.03 6 6 0.01 -0.03 -0.02 0.00 -0.01 -0.01 -0.02 -0.06 0.01 7 1 0.09 0.03 0.05 -0.03 -0.01 -0.01 -0.53 0.06 0.27 8 1 0.02 -0.05 -0.03 -0.01 0.03 0.02 -0.02 0.31 0.01 9 1 0.02 0.05 -0.03 0.01 0.03 -0.02 -0.02 -0.31 0.01 10 1 0.09 -0.03 0.05 0.03 -0.01 0.01 -0.53 -0.06 0.27 11 6 -0.07 -0.02 -0.04 -0.06 0.02 -0.06 0.00 -0.01 -0.01 12 1 0.30 -0.19 0.35 0.32 -0.22 0.38 0.05 0.03 0.02 13 1 0.25 -0.15 0.35 0.29 -0.11 0.31 -0.04 -0.01 0.03 14 6 -0.07 0.02 -0.04 0.06 0.02 0.06 0.00 0.01 -0.01 15 1 0.25 0.15 0.35 -0.29 -0.11 -0.31 -0.04 0.01 0.03 16 1 0.30 0.19 0.35 -0.32 -0.22 -0.38 0.05 -0.03 0.02 17 16 -0.06 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.03 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1165.0152 1193.3601 1223.1949 Red. masses -- 1.3488 1.0583 17.7481 Frc consts -- 1.0786 0.8880 15.6457 IR Inten -- 11.2417 1.5611 220.8421 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 0.03 0.02 -0.04 -0.01 0.00 0.00 0.01 2 6 0.04 0.07 -0.03 0.02 0.04 -0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 0.01 0.00 -0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 0.01 0.00 0.01 0.00 7 1 0.30 -0.06 -0.15 0.26 0.02 -0.13 0.00 -0.01 0.02 8 1 -0.24 0.51 0.11 -0.26 0.57 0.13 0.01 -0.02 0.01 9 1 0.24 0.51 -0.11 -0.26 -0.57 0.13 0.01 0.02 0.01 10 1 -0.30 -0.06 0.15 0.26 -0.02 -0.13 0.00 0.01 0.02 11 6 -0.01 -0.05 -0.01 -0.01 0.00 0.00 0.02 0.01 -0.01 12 1 0.03 0.05 0.01 -0.01 -0.04 0.01 -0.13 0.13 -0.19 13 1 -0.17 -0.03 0.06 0.03 0.00 0.00 -0.05 0.02 -0.02 14 6 0.01 -0.05 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 15 1 0.17 -0.03 -0.06 0.03 0.00 0.00 -0.05 -0.02 -0.02 16 1 -0.03 0.05 -0.01 -0.01 0.04 0.01 -0.13 -0.13 -0.19 17 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 34 35 36 A A A Frequencies -- 1268.8142 1304.7045 1314.1199 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0139 13.4120 56.0307 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.03 -0.02 -0.05 0.00 -0.06 0.01 0.03 2 6 0.05 0.08 -0.03 0.02 -0.05 0.00 -0.06 -0.01 0.03 3 6 0.01 -0.03 0.00 0.04 0.03 -0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 0.05 -0.01 5 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 -0.05 -0.01 6 6 -0.01 -0.03 0.00 -0.04 0.03 0.02 -0.01 -0.02 0.00 7 1 -0.61 -0.04 0.29 0.00 0.02 0.00 0.18 0.02 -0.09 8 1 -0.05 0.07 0.02 -0.10 0.20 0.05 0.05 -0.03 -0.02 9 1 0.05 0.07 -0.02 0.10 0.20 -0.05 0.05 0.03 -0.02 10 1 0.61 -0.04 -0.29 0.00 0.02 0.00 0.18 -0.02 -0.09 11 6 0.00 -0.03 -0.01 -0.01 0.00 0.01 -0.02 -0.01 0.00 12 1 0.05 0.12 0.00 0.15 0.39 -0.02 0.19 0.45 0.00 13 1 -0.07 -0.01 0.00 0.43 0.01 -0.28 0.38 0.01 -0.26 14 6 0.00 -0.03 0.01 0.01 0.00 -0.01 -0.02 0.01 0.00 15 1 0.07 -0.01 0.00 -0.43 0.01 0.28 0.38 -0.01 -0.26 16 1 -0.05 0.12 0.00 -0.15 0.39 0.02 0.19 -0.45 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1354.7714 1381.9433 1449.3264 Red. masses -- 2.0054 1.9509 6.6480 Frc consts -- 2.1686 2.1952 8.2276 IR Inten -- 0.1101 1.9059 28.9076 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 0.04 -0.05 0.07 0.02 -0.17 0.36 0.08 2 6 0.06 0.08 -0.04 -0.05 -0.07 0.02 -0.17 -0.36 0.08 3 6 -0.10 -0.08 0.05 -0.06 0.00 0.03 0.19 0.11 -0.10 4 6 -0.04 0.07 0.02 0.02 0.15 -0.01 -0.03 -0.17 0.02 5 6 0.04 0.07 -0.02 0.02 -0.15 -0.01 -0.03 0.17 0.02 6 6 0.10 -0.08 -0.05 -0.06 0.00 0.03 0.19 -0.11 -0.10 7 1 0.19 -0.05 -0.09 0.47 0.02 -0.23 0.02 0.04 0.00 8 1 0.20 -0.45 -0.10 0.13 -0.14 -0.06 -0.22 0.31 0.11 9 1 -0.20 -0.45 0.10 0.13 0.14 -0.06 -0.22 -0.31 0.11 10 1 -0.19 -0.05 0.09 0.47 -0.02 -0.23 0.02 -0.04 0.00 11 6 -0.06 -0.06 0.01 0.07 0.04 -0.03 0.04 -0.02 -0.02 12 1 0.10 0.31 0.02 -0.01 -0.21 0.01 0.02 0.07 -0.02 13 1 0.17 -0.04 -0.14 -0.26 0.04 0.17 -0.26 0.03 0.10 14 6 0.06 -0.06 -0.01 0.07 -0.04 -0.03 0.04 0.02 -0.02 15 1 -0.17 -0.04 0.14 -0.26 -0.04 0.17 -0.26 -0.03 0.10 16 1 -0.10 0.31 -0.02 -0.01 0.21 0.01 0.02 -0.07 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1532.4021 1640.6133 1652.0051 Red. masses -- 7.0147 9.5787 9.8628 Frc consts -- 9.7052 15.1903 15.8590 IR Inten -- 73.3595 3.5658 2.3318 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 -0.09 0.43 0.17 -0.16 -0.14 -0.06 0.05 2 6 0.28 -0.26 -0.09 -0.43 0.17 0.16 -0.14 0.06 0.05 3 6 -0.16 0.05 0.07 0.00 0.05 0.01 -0.29 0.21 0.14 4 6 0.08 -0.02 -0.04 0.08 -0.05 -0.04 0.28 -0.32 -0.14 5 6 0.08 0.02 -0.04 -0.08 -0.05 0.04 0.28 0.32 -0.14 6 6 -0.16 -0.05 0.07 0.00 0.05 -0.01 -0.29 -0.21 0.14 7 1 0.24 0.04 -0.09 -0.09 0.03 0.03 -0.04 0.18 0.01 8 1 0.10 -0.08 -0.04 0.00 0.12 -0.01 0.19 -0.04 -0.10 9 1 0.10 0.08 -0.04 0.00 0.12 0.01 0.19 0.04 -0.10 10 1 0.24 -0.04 -0.09 0.09 0.03 -0.03 -0.04 -0.18 0.01 11 6 -0.17 -0.19 0.11 -0.31 -0.19 0.11 0.13 0.07 -0.05 12 1 -0.24 0.21 -0.14 -0.18 0.11 0.07 0.08 -0.04 -0.04 13 1 -0.09 -0.12 -0.06 0.06 -0.17 -0.06 -0.01 0.06 0.03 14 6 -0.17 0.19 0.11 0.31 -0.19 -0.11 0.13 -0.07 -0.05 15 1 -0.09 0.12 -0.06 -0.06 -0.17 0.06 -0.01 -0.06 0.03 16 1 -0.24 -0.21 -0.14 0.18 0.11 -0.07 0.08 0.04 -0.04 17 16 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1729.2794 2698.7266 2702.1275 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8926 4.6943 4.7117 IR Inten -- 0.4878 17.2365 90.0447 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 -0.17 0.03 0.00 -0.03 0.00 0.00 0.02 0.00 8 1 -0.03 -0.27 0.02 0.01 0.01 0.00 0.00 0.00 0.00 9 1 0.03 -0.27 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 10 1 0.08 -0.17 -0.03 0.00 -0.03 0.00 0.00 -0.02 0.00 11 6 -0.01 -0.02 0.01 0.03 -0.04 -0.04 0.03 -0.04 -0.04 12 1 -0.01 0.00 -0.02 -0.39 0.15 0.42 -0.38 0.14 0.42 13 1 0.01 -0.02 0.00 0.07 0.36 0.07 0.07 0.38 0.07 14 6 0.01 -0.02 -0.01 -0.03 -0.04 0.04 0.03 0.04 -0.04 15 1 -0.01 -0.02 0.00 -0.07 0.36 -0.07 0.07 -0.38 0.07 16 1 0.01 0.00 0.02 0.39 0.15 -0.42 -0.38 -0.14 0.41 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.0362 2748.4200 2753.7110 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4882 53.1384 58.9118 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 -0.02 0.03 0.01 -0.01 -0.03 -0.02 0.01 5 6 -0.03 0.02 0.02 0.03 -0.01 -0.01 0.03 -0.02 -0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 8 1 -0.42 -0.24 0.21 -0.33 -0.19 0.16 0.36 0.20 -0.17 9 1 0.42 -0.24 -0.21 -0.33 0.19 0.16 -0.36 0.20 0.17 10 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 1 -0.02 0.01 0.02 0.03 -0.01 -0.03 -0.08 0.04 0.09 13 1 0.00 0.01 0.00 0.00 0.03 0.01 -0.02 -0.16 -0.04 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 15 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.02 -0.16 0.04 16 1 0.02 0.01 -0.02 0.03 0.01 -0.03 0.08 0.04 -0.09 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.0134 2761.6564 2770.5860 Red. masses -- 1.0554 1.0757 1.0578 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1180 249.4059 21.1272 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 4 6 -0.01 -0.01 0.00 -0.04 -0.02 0.02 0.01 0.01 -0.01 5 6 0.01 -0.01 0.00 -0.04 0.02 0.02 0.01 -0.01 -0.01 6 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 7 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 -0.20 0.00 8 1 0.10 0.06 -0.05 0.43 0.25 -0.21 -0.16 -0.09 0.08 9 1 -0.10 0.06 0.05 0.43 -0.25 -0.21 -0.16 0.09 0.08 10 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 0.20 0.00 11 6 -0.02 -0.03 0.01 -0.01 -0.01 0.01 -0.02 -0.03 0.01 12 1 0.23 -0.11 -0.26 0.11 -0.05 -0.12 0.23 -0.11 -0.26 13 1 0.07 0.56 0.12 0.03 0.23 0.05 0.06 0.52 0.12 14 6 0.02 -0.03 -0.01 -0.01 0.01 0.01 -0.02 0.03 0.01 15 1 -0.07 0.56 -0.12 0.03 -0.23 0.05 0.06 -0.52 0.12 16 1 -0.23 -0.11 0.26 0.11 0.05 -0.12 0.23 0.11 -0.26 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 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 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.988702574.068972756.84688 X 0.99977 0.00000 -0.02126 Y 0.00000 1.00000 0.00000 Z 0.02126 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00529 0.70112 0.65464 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.6 (Joules/Mol) 82.55393 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.94 111.86 140.95 215.72 237.93 (Kelvin) 327.50 347.38 413.89 526.90 590.21 636.67 646.40 699.73 803.36 1019.01 1049.49 1066.59 1169.75 1180.70 1236.67 1286.71 1358.97 1375.30 1376.43 1404.54 1418.12 1474.94 1509.46 1587.71 1676.19 1716.98 1759.90 1825.54 1877.18 1890.72 1949.21 1988.31 2085.25 2204.78 2360.47 2376.86 2488.04 3882.86 3887.75 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141998 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095060 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.777 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.276 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.487 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.362 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188566D-43 -43.724537 -100.679468 Total V=0 0.613536D+17 16.787840 38.655430 Vib (Bot) 0.243482D-57 -57.613533 -132.660062 Vib (Bot) 1 0.279952D+01 0.447084 1.029449 Vib (Bot) 2 0.264985D+01 0.423221 0.974502 Vib (Bot) 3 0.209565D+01 0.321319 0.739865 Vib (Bot) 4 0.135245D+01 0.131120 0.301916 Vib (Bot) 5 0.122045D+01 0.086521 0.199222 Vib (Bot) 6 0.866162D+00 -0.062401 -0.143683 Vib (Bot) 7 0.811595D+00 -0.090660 -0.208753 Vib (Bot) 8 0.665609D+00 -0.176781 -0.407053 Vib (Bot) 9 0.498418D+00 -0.302406 -0.696316 Vib (Bot) 10 0.431219D+00 -0.365303 -0.841140 Vib (Bot) 11 0.389880D+00 -0.409069 -0.941916 Vib (Bot) 12 0.381926D+00 -0.418020 -0.962527 Vib (Bot) 13 0.342015D+00 -0.465955 -1.072902 Vib (Bot) 14 0.278796D+00 -0.554713 -1.277275 Vib (V=0) 0.792217D+03 2.898844 6.674836 Vib (V=0) 1 0.334382D+01 0.524243 1.207115 Vib (V=0) 2 0.319661D+01 0.504689 1.162090 Vib (V=0) 3 0.265447D+01 0.423978 0.976247 Vib (V=0) 4 0.194191D+01 0.288230 0.663674 Vib (V=0) 5 0.181890D+01 0.259809 0.598233 Vib (V=0) 6 0.150012D+01 0.176126 0.405544 Vib (V=0) 7 0.145325D+01 0.162341 0.373803 Vib (V=0) 8 0.133249D+01 0.124663 0.287047 Vib (V=0) 9 0.120599D+01 0.081343 0.187300 Vib (V=0) 10 0.116026D+01 0.064557 0.148648 Vib (V=0) 11 0.113404D+01 0.054628 0.125786 Vib (V=0) 12 0.112918D+01 0.052763 0.121492 Vib (V=0) 13 0.110578D+01 0.043670 0.100554 Vib (V=0) 14 0.107247D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904652D+06 5.956481 13.715305 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002694 0.000002645 -0.000001499 2 6 0.000004444 -0.000002700 -0.000001887 3 6 -0.000001896 -0.000000284 0.000001521 4 6 0.000001053 -0.000001232 -0.000000543 5 6 0.000000966 0.000001015 -0.000000228 6 6 -0.000001367 0.000000076 0.000001076 7 1 -0.000000035 -0.000000032 -0.000000063 8 1 -0.000000084 -0.000000050 0.000000027 9 1 -0.000000319 0.000000178 0.000000062 10 1 -0.000000012 0.000000047 -0.000000075 11 6 -0.000003819 -0.000000326 -0.000001662 12 1 0.000000111 0.000000033 0.000000541 13 1 0.000000030 0.000000105 0.000000293 14 6 -0.000005716 -0.000000153 -0.000002554 15 1 0.000000295 0.000000464 0.000000552 16 1 0.000000255 -0.000000100 0.000001057 17 16 0.000002764 0.000000819 0.000002536 18 8 0.000000656 -0.000000160 -0.000000134 19 8 -0.000000020 -0.000000346 0.000000981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005716 RMS 0.000001547 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 --- -0.11085 0.00136 0.00180 0.00417 0.00470 Eigenvalues --- 0.00590 0.01095 0.01334 0.01490 0.01687 Eigenvalues --- 0.02212 0.02549 0.03203 0.03600 0.04266 Eigenvalues --- 0.05151 0.05294 0.05578 0.05853 0.06612 Eigenvalues --- 0.06887 0.07100 0.08761 0.09377 0.10231 Eigenvalues --- 0.10604 0.11978 0.13824 0.15590 0.18328 Eigenvalues --- 0.21810 0.21883 0.22601 0.29872 0.33334 Eigenvalues --- 0.34280 0.43789 0.50084 0.59777 0.60052 Eigenvalues --- 0.62463 0.63202 0.66480 0.81167 0.81979 Eigenvalues --- 0.93919 1.09456 1.26418 1.29022 1.31307 Eigenvalues --- 1.38281 Eigenvalue 1 is -1.11D-01 should be greater than 0.000000 Eigenvector: Z17 X17 Z14 Z11 X14 1 0.40291 0.40066 -0.32430 -0.32430 -0.31759 X11 Y14 Y11 Z19 X18 1 -0.31758 -0.20841 0.20841 0.19586 0.12796 Angle between quadratic step and forces= 54.82 degrees. Linear search not attempted -- first point. TrRot= 0.000001 0.000001 -0.000003 0.000000 0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.23975 0.00000 0.00000 0.00000 0.00000 -1.23975 Y1 1.37935 0.00000 0.00000 0.00001 0.00001 1.37936 Z1 -1.21938 0.00000 0.00000 -0.00002 -0.00002 -1.21939 X2 -1.23974 0.00000 0.00000 0.00000 0.00000 -1.23974 Y2 -1.37935 0.00000 0.00000 -0.00001 -0.00001 -1.37936 Z2 -1.21937 0.00000 0.00000 -0.00002 -0.00002 -1.21939 X3 -3.40460 0.00000 0.00000 -0.00001 -0.00001 -3.40461 Y3 -2.67128 0.00000 0.00000 0.00000 0.00000 -2.67129 Z3 -0.11109 0.00000 0.00000 0.00000 0.00000 -0.11109 X4 -5.39107 0.00000 0.00000 0.00000 0.00000 -5.39107 Y4 -1.36816 0.00000 0.00000 0.00000 0.00000 -1.36816 Z4 0.84366 0.00000 0.00000 0.00000 0.00000 0.84366 X5 -5.39107 0.00000 0.00000 0.00000 0.00000 -5.39107 Y5 1.36814 0.00000 0.00000 0.00001 0.00001 1.36814 Z5 0.84366 0.00000 0.00000 0.00000 0.00000 0.84366 X6 -3.40462 0.00000 0.00000 -0.00001 -0.00001 -3.40462 Y6 2.67128 0.00000 0.00000 0.00000 0.00000 2.67128 Z6 -0.11109 0.00000 0.00000 0.00000 0.00000 -0.11109 X7 -3.37107 0.00000 0.00000 -0.00001 -0.00001 -3.37108 Y7 -4.73061 0.00000 0.00000 0.00000 0.00000 -4.73061 Z7 -0.11139 0.00000 0.00000 -0.00001 -0.00001 -0.11140 X8 -7.02898 0.00000 0.00000 -0.00001 0.00000 -7.02898 Y8 -2.32783 0.00000 0.00000 0.00000 0.00000 -2.32783 Z8 1.64078 0.00000 0.00000 0.00000 0.00000 1.64078 X9 -7.02899 0.00000 0.00000 -0.00001 0.00000 -7.02899 Y9 2.32780 0.00000 0.00000 0.00000 0.00000 2.32780 Z9 1.64079 0.00000 0.00000 -0.00001 0.00000 1.64078 X10 -3.37110 0.00000 0.00000 -0.00001 -0.00001 -3.37110 Y10 4.73060 0.00000 0.00000 0.00000 0.00000 4.73060 Z10 -0.11138 0.00000 0.00000 -0.00001 -0.00001 -0.11140 X11 0.91683 0.00000 0.00000 -0.00003 -0.00003 0.91681 Y11 2.67057 0.00000 0.00000 0.00001 0.00002 2.67059 Z11 -1.87240 0.00000 0.00000 -0.00002 -0.00002 -1.87242 X12 2.22525 0.00000 0.00000 0.00000 -0.00001 2.22524 Y12 2.06409 0.00000 0.00000 0.00001 0.00002 2.06411 Z12 -3.33222 0.00000 0.00000 0.00000 0.00000 -3.33222 X13 1.13681 0.00000 0.00000 0.00002 0.00002 1.13683 Y13 4.65924 0.00000 0.00000 -0.00001 -0.00001 4.65923 Z13 -1.43304 0.00000 0.00000 0.00006 0.00006 -1.43298 X14 0.91686 -0.00001 0.00000 -0.00004 -0.00004 0.91682 Y14 -2.67055 0.00000 0.00000 -0.00003 -0.00003 -2.67058 Z14 -1.87239 0.00000 0.00000 -0.00003 -0.00003 -1.87242 X15 1.13684 0.00000 0.00000 0.00001 0.00001 1.13685 Y15 -4.65922 0.00000 0.00000 0.00000 0.00000 -4.65922 Z15 -1.43304 0.00000 0.00000 0.00006 0.00005 -1.43298 X16 2.22525 0.00000 0.00000 0.00000 0.00000 2.22525 Y16 -2.06407 0.00000 0.00000 -0.00002 -0.00002 -2.06409 Z16 -3.33223 0.00000 0.00000 0.00002 0.00001 -3.33222 X17 3.42186 0.00000 0.00000 0.00005 0.00005 3.42191 Y17 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 Z17 0.70008 0.00000 0.00000 0.00003 0.00003 0.70010 X18 5.90681 0.00000 0.00000 0.00002 0.00002 5.90683 Y18 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 Z18 -0.34098 0.00000 0.00000 -0.00002 -0.00003 -0.34101 X19 2.68683 0.00000 0.00000 0.00001 0.00002 2.68684 Y19 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 Z19 3.28858 0.00000 0.00000 0.00001 0.00001 3.28859 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000055 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-1.072280D-09 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 integral=grid=ultrafine pop=full gfp rint||Title Card Required||0,1|C,-0.656047,0.729923,-0.645266|C,-0.656 044,-0.729921,-0.645265|C,-1.801638,-1.413582,-0.058786|C,-2.852829,-0 .723997,0.446444|C,-2.852832,0.723987,0.446445|C,-1.801645,1.413578,-0 .058784|H,-1.783895,-2.503329,-0.058946|H,-3.719577,-1.231835,0.868264 |H,-3.719581,1.23182,0.868268|H,-1.783907,2.503325,-0.058942|C,0.48516 8,1.413205,-0.990831|H,1.177552,1.092271,-1.763335|H,0.601576,2.465563 ,-0.758332|C,0.485181,-1.413194,-0.990824|H,0.601591,-2.465554,-0.7583 3|H,1.177552,-1.092259,-1.763341|S,1.810771,-0.000005,0.370466|O,3.125 749,-0.000003,-0.180438|O,1.421808,0.000014,1.740244||Version=EM64W-G0 9RevD.01|State=1-A|HF=0.0040017|RMSD=4.242e-009|RMSF=1.547e-006|ZeroPo int=0.1315581|Thermal=0.1419985|Dipole=-1.2677284,-0.0000275,-0.768347 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THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 22:49:15 2018.