Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2856. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 26-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\ internal-diels-alder-p1(ENDO)_(frequency).chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full --------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.35035 -0.98667 1.70387 C 0.45837 0.4012 1.1646 C -0.45853 -1.40452 -0.52865 C -0.13856 -1.91139 0.86217 H -0.81793 -2.18047 -1.23374 H 0.84738 1.13615 1.89137 O 0.79035 -0.97623 -1.11395 S 1.62959 0.25901 -0.29824 O 1.55654 1.51746 -1.02686 H -0.29185 -2.95604 1.08704 H 0.65907 -1.17259 2.72528 C -1.3755 -0.18973 -0.40899 C -0.85219 0.82133 0.54351 C -2.50917 -0.0878 -1.10341 H -3.17264 0.76448 -1.03839 H -2.85469 -0.84133 -1.79729 C -1.44318 1.98442 0.82822 H -1.03677 2.7079 1.51928 H -2.3706 2.30694 0.37684 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 0.350349 -0.986674 1.703873 2 6 0 0.458374 0.401198 1.164603 3 6 0 -0.458528 -1.404518 -0.528645 4 6 0 -0.138563 -1.911386 0.862168 5 1 0 -0.817930 -2.180468 -1.233744 6 1 0 0.847384 1.136148 1.891370 7 8 0 0.790348 -0.976234 -1.113948 8 16 0 1.629586 0.259007 -0.298241 9 8 0 1.556536 1.517461 -1.026863 10 1 0 -0.291850 -2.956043 1.087037 11 1 0 0.659069 -1.172592 2.725275 12 6 0 -1.375498 -0.189730 -0.408986 13 6 0 -0.852186 0.821330 0.543506 14 6 0 -2.509168 -0.087801 -1.103410 15 1 0 -3.172641 0.764482 -1.038386 16 1 0 -2.854688 -0.841329 -1.797290 17 6 0 -1.443184 1.984421 0.828219 18 1 0 -1.036767 2.707897 1.519284 19 1 0 -2.370597 2.306938 0.376838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492873 0.000000 3 C 2.411019 2.639774 0.000000 4 C 1.342607 2.407456 1.514481 0.000000 5 H 3.379292 3.747802 1.108347 2.219638 0.000000 6 H 2.188281 1.104387 3.743910 3.364344 4.851757 7 O 2.851986 2.683155 1.444195 2.375378 2.012732 8 S 2.682653 1.879327 2.679668 3.030430 3.580019 9 O 3.896473 2.693423 3.584225 4.266004 4.399496 10 H 2.161324 3.440918 2.246206 1.079524 2.502859 11 H 1.083114 2.225487 3.448305 2.157128 4.344096 12 C 2.842154 2.487663 1.526716 2.471829 2.225791 13 C 2.461995 1.509914 2.501774 2.842277 3.488636 14 C 4.106781 3.766870 2.503842 3.578928 2.693794 15 H 4.795622 4.262559 3.511525 4.469676 3.775653 16 H 4.748845 4.614441 2.769156 3.949060 2.501851 17 C 3.579237 2.497133 3.780944 4.108589 4.689236 18 H 3.950699 2.771661 4.630370 4.751457 5.614549 19 H 4.473528 3.500785 4.272097 4.797059 5.014136 6 7 8 9 10 6 H 0.000000 7 O 3.673874 0.000000 8 S 2.485078 1.701622 0.000000 9 O 3.027273 2.610200 1.455999 0.000000 10 H 4.323290 3.152004 3.993427 5.281793 0.000000 11 H 2.461938 3.846482 3.483250 4.703230 2.601686 12 C 3.462773 2.409657 3.040421 3.448637 3.326389 13 C 2.191891 2.945557 2.680287 2.958479 3.857194 14 C 4.661888 3.417050 4.230586 4.371804 4.235725 15 H 4.988207 4.329097 4.885151 4.788760 5.163205 16 H 5.587662 3.710990 4.854544 5.061259 4.399943 17 C 2.663937 4.186425 3.699714 3.557766 5.079443 18 H 2.481707 4.883143 4.050913 3.824294 5.729045 19 H 3.744323 4.795126 4.544361 4.244529 5.703029 11 12 13 14 15 11 H 0.000000 12 C 3.863816 0.000000 13 C 3.319598 1.484365 0.000000 14 C 5.086583 1.333350 2.506879 0.000000 15 H 5.709589 2.129880 2.808937 1.082040 0.000000 16 H 5.736708 2.130721 3.500539 1.081045 1.804344 17 C 4.240875 2.502437 1.335335 3.026816 2.821965 18 H 4.403234 3.497028 2.131982 4.106387 3.857525 19 H 5.176984 2.800195 2.130817 2.818707 2.241719 16 17 18 19 16 H 0.000000 17 C 4.107372 0.000000 18 H 5.186666 1.079890 0.000000 19 H 3.856522 1.080674 1.801403 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 0.350350 -0.986674 1.703873 2 6 0 0.458374 0.401198 1.164603 3 6 0 -0.458527 -1.404518 -0.528645 4 6 0 -0.138561 -1.911386 0.862168 5 1 0 -0.817928 -2.180469 -1.233744 6 1 0 0.847383 1.136149 1.891370 7 8 0 0.790349 -0.976233 -1.113948 8 16 0 1.629586 0.259009 -0.298241 9 8 0 1.556535 1.517462 -1.026863 10 1 0 -0.291847 -2.956043 1.087037 11 1 0 0.659070 -1.172591 2.725275 12 6 0 -1.375498 -0.189731 -0.408986 13 6 0 -0.852187 0.821329 0.543506 14 6 0 -2.509168 -0.087803 -1.103410 15 1 0 -3.172642 0.764479 -1.038386 16 1 0 -2.854687 -0.841332 -1.797290 17 6 0 -1.443186 1.984420 0.828219 18 1 0 -1.036770 2.707896 1.519284 19 1 0 -2.370599 2.306936 0.376838 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3570763 1.1205388 0.9694305 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.662065335525 -1.864543038795 3.219853163425 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.866200524693 0.758155141449 2.200780551744 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.866489924118 -2.654155208319 -0.998994443313 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.261842797621 -3.611996342938 1.629261228744 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -1.545659891226 -4.120488842400 -2.331438449884 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 1.601321576298 2.147010056911 3.574171144163 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O7 Shell 7 SP 6 bf 19 - 22 1.493542925641 -1.844813512892 -2.105056818069 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S8 Shell 8 SPD 6 bf 23 - 31 3.079470701948 0.489455182645 -0.563593983391 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O9 Shell 9 SP 6 bf 32 - 35 2.941423962521 2.867588463138 -1.940490017787 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 36 - 36 -0.551511383403 -5.586112249244 2.054202054520 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 37 - 37 1.245461918997 -2.215876591130 5.150023215007 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 38 - 41 -2.599314263698 -0.358540214925 -0.772871703978 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 42 - 45 -1.610399705649 1.552087222719 1.027077319787 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 -4.741640270634 -0.165924342698 -2.085142884081 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 -5.995424057900 1.444655931201 -1.962265332016 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -5.394577099572 -1.589886512659 -3.396386053167 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 -2.727226145999 3.750009625843 1.565106916259 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 -1.959210611126 5.117181854715 2.871030506282 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 -4.479783303533 4.359476774288 0.712120444671 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 352.8406269444 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) = -0.323586000344E-01 A.U. after 20 cycles NFock= 19 Conv=0.39D-08 -V/T= 0.9991 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=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.48D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.13D-09 Max=5.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 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 -- -1.17313 -1.11258 -1.03895 -1.01201 -0.98349 Alpha occ. eigenvalues -- -0.90310 -0.86573 -0.79891 -0.78174 -0.71127 Alpha occ. eigenvalues -- -0.64587 -0.63746 -0.61303 -0.59767 -0.55690 Alpha occ. eigenvalues -- -0.54779 -0.52784 -0.51910 -0.50482 -0.49428 Alpha occ. eigenvalues -- -0.47261 -0.46704 -0.45290 -0.43330 -0.40921 Alpha occ. eigenvalues -- -0.39728 -0.38787 -0.36008 -0.32187 Alpha virt. eigenvalues -- -0.00882 -0.00170 0.01790 0.03448 0.04161 Alpha virt. eigenvalues -- 0.06334 0.11375 0.11649 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13605 0.14835 0.18333 0.18883 0.20156 Alpha virt. eigenvalues -- 0.20267 0.20386 0.20429 0.20698 0.20981 Alpha virt. eigenvalues -- 0.21184 0.21350 0.22117 0.22387 0.22819 Alpha virt. eigenvalues -- 0.23228 0.23518 0.26766 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17313 -1.11258 -1.03895 -1.01201 -0.98349 1 1 C 1S 0.19200 -0.24193 -0.09682 0.42533 -0.11783 2 1PX -0.01446 0.03868 0.01895 -0.01317 0.04364 3 1PY 0.03313 0.01112 -0.05239 -0.00774 0.12822 4 1PZ -0.08724 0.08989 0.00073 -0.06072 0.04417 5 2 C 1S 0.28083 -0.14197 -0.20783 0.26607 0.19914 6 1PX -0.00429 0.07511 0.09085 0.02404 -0.04860 7 1PY -0.04010 0.08375 -0.03675 -0.11088 0.09273 8 1PZ -0.09246 -0.01368 -0.00233 0.05627 -0.02578 9 3 C 1S 0.22352 -0.33403 0.13857 -0.14166 -0.26759 10 1PX 0.06399 -0.04637 0.18653 0.03333 0.13094 11 1PY 0.07653 -0.04930 -0.00372 -0.08535 0.04356 12 1PZ 0.03639 -0.04566 -0.08132 0.13509 -0.07840 13 4 C 1S 0.17485 -0.27807 0.00433 0.27686 -0.30035 14 1PX 0.01779 -0.01209 0.01513 0.06693 0.02350 15 1PY 0.08763 -0.09797 -0.02371 0.08488 -0.02178 16 1PZ -0.02625 0.03711 -0.06062 0.12405 0.02427 17 5 H 1S 0.05778 -0.11222 0.05471 -0.08307 -0.13212 18 6 H 1S 0.08798 -0.03190 -0.09530 0.10507 0.10485 19 7 O 1S 0.30131 -0.21533 0.60778 -0.25976 0.34472 20 1PX -0.03893 0.12740 -0.06877 0.07607 0.07528 21 1PY 0.09029 0.06150 0.01340 -0.00368 0.07373 22 1PZ 0.11825 -0.08189 0.09927 -0.00167 0.02973 23 8 S 1S 0.52357 0.27561 0.06822 0.03637 0.07419 24 1PX -0.16467 0.03616 -0.04435 -0.00550 -0.08391 25 1PY 0.11572 0.25324 -0.13581 0.00449 -0.14277 26 1PZ -0.07542 -0.14130 -0.08509 0.10353 0.03376 27 1D 0 -0.00735 -0.00601 -0.00681 0.00882 0.00352 28 1D+1 -0.00521 0.00466 0.01423 -0.01370 0.00081 29 1D-1 -0.03221 -0.04491 0.01452 -0.00075 0.03593 30 1D+2 -0.03508 -0.04620 -0.00453 0.00585 0.01431 31 1D-2 0.01152 -0.00762 0.01866 -0.00312 0.01031 32 9 O 1S 0.39587 0.50365 -0.06051 -0.05302 -0.24244 33 1PX -0.01707 0.01612 -0.00396 -0.00010 -0.02221 34 1PY -0.20276 -0.19124 -0.00569 0.01453 0.03571 35 1PZ 0.11896 0.11184 -0.02600 0.01020 -0.02479 36 10 H 1S 0.04185 -0.08237 0.00563 0.09555 -0.12742 37 11 H 1S 0.04959 -0.06933 -0.03840 0.16654 -0.03864 38 12 C 1S 0.17643 -0.24553 -0.24612 -0.37355 -0.20942 39 1PX 0.07437 -0.05247 0.06638 0.10905 0.06525 40 1PY -0.00752 0.03899 -0.10324 -0.02044 0.14323 41 1PZ 0.03173 -0.02201 -0.04883 0.09199 0.09319 42 13 C 1S 0.20701 -0.17586 -0.39811 -0.10770 0.30656 43 1PX 0.06402 0.00087 0.04189 0.13484 0.01785 44 1PY -0.05381 0.06567 -0.04430 -0.02531 0.15536 45 1PZ -0.01209 0.01202 -0.01094 0.10155 0.08506 46 14 C 1S 0.04774 -0.10522 -0.19752 -0.38448 -0.23495 47 1PX 0.03652 -0.05631 -0.05602 -0.10652 -0.06223 48 1PY -0.00324 0.01251 -0.02145 0.00542 0.05228 49 1PZ 0.01943 -0.03231 -0.05837 -0.06056 -0.01982 50 15 H 1S 0.01417 -0.03213 -0.08919 -0.14883 -0.06578 51 16 H 1S 0.01492 -0.03803 -0.05857 -0.14600 -0.11128 52 17 C 1S 0.06487 -0.06298 -0.30835 -0.12976 0.35030 53 1PX 0.02936 -0.01292 -0.04953 0.01607 0.06925 54 1PY -0.04174 0.04177 0.11155 0.04111 -0.07967 55 1PZ -0.00971 0.00961 0.02887 0.04087 -0.00378 56 18 H 1S 0.02276 -0.01768 -0.11000 -0.03100 0.14832 57 19 H 1S 0.01768 -0.02294 -0.11697 -0.07420 0.11970 6 7 8 9 10 O O O O O Eigenvalues -- -0.90310 -0.86573 -0.79891 -0.78174 -0.71127 1 1 C 1S -0.12193 0.29824 -0.19095 -0.15821 -0.23646 2 1PX -0.06764 -0.02327 -0.07396 0.05030 -0.09742 3 1PY -0.14725 -0.21927 -0.18194 0.02646 -0.05526 4 1PZ -0.03713 0.03149 -0.12967 -0.05563 -0.15019 5 2 C 1S -0.25400 -0.25382 -0.25987 0.11379 0.14312 6 1PX -0.09734 0.02545 -0.01016 0.20731 -0.15381 7 1PY 0.07360 -0.09292 -0.00720 0.09521 0.20620 8 1PZ -0.00917 0.07595 -0.23570 -0.02926 -0.08230 9 3 C 1S 0.29092 -0.27947 -0.07794 0.18770 -0.12157 10 1PX 0.05526 0.08606 -0.09419 -0.02399 0.15183 11 1PY -0.10879 -0.05127 0.04010 -0.19320 -0.17694 12 1PZ 0.03260 0.04385 0.22748 0.01302 0.11050 13 4 C 1S 0.24453 0.25769 0.20433 0.09822 0.25374 14 1PX -0.04530 0.09323 -0.03770 -0.03842 -0.04304 15 1PY -0.05199 -0.00889 -0.04208 -0.10097 -0.18145 16 1PZ -0.10956 0.22476 -0.01644 -0.16445 -0.06091 17 5 H 1S 0.14419 -0.12932 -0.11492 0.16640 -0.05017 18 6 H 1S -0.10474 -0.11218 -0.21344 0.12144 0.08066 19 7 O 1S -0.03104 0.24620 -0.15907 -0.17760 0.10967 20 1PX -0.16347 0.16536 0.24916 0.01024 0.05320 21 1PY -0.14738 0.05529 0.23785 -0.00775 -0.10411 22 1PZ -0.00924 -0.02197 0.10394 0.08511 -0.01872 23 8 S 1S -0.21756 -0.00718 0.33561 0.32385 -0.13895 24 1PX 0.08072 0.04404 -0.05992 -0.02764 -0.02146 25 1PY 0.12360 -0.07289 -0.15271 -0.02199 0.03155 26 1PZ -0.08696 -0.13932 -0.05455 0.14791 0.01507 27 1D 0 -0.01271 -0.00581 -0.00592 0.00958 -0.00410 28 1D+1 0.00626 0.02021 0.01358 -0.01446 -0.00829 29 1D-1 -0.03084 0.00426 0.03085 0.01175 0.00712 30 1D+2 -0.01373 -0.01995 0.00459 0.00800 -0.00042 31 1D-2 -0.01019 0.01283 0.01623 -0.00274 -0.00904 32 9 O 1S 0.26601 0.06979 -0.32395 -0.28629 0.10060 33 1PX 0.01776 0.01653 -0.01934 -0.00473 -0.01583 34 1PY 0.00709 -0.02067 -0.10713 -0.07458 0.07155 35 1PZ -0.00605 -0.03377 0.01855 0.08740 -0.01630 36 10 H 1S 0.13031 0.14183 0.11735 0.08674 0.22413 37 11 H 1S -0.07017 0.16989 -0.15517 -0.09677 -0.21103 38 12 C 1S -0.13218 -0.09592 0.13913 -0.23067 -0.18987 39 1PX 0.15621 -0.21673 0.08169 -0.10649 -0.08215 40 1PY -0.04152 0.10665 0.06974 -0.15816 0.15106 41 1PZ 0.09466 -0.06589 0.12698 -0.15694 0.06406 42 13 C 1S 0.13929 -0.08697 0.10124 -0.23430 0.21437 43 1PX -0.10235 -0.17609 -0.08175 0.05798 0.15815 44 1PY 0.16700 0.16055 -0.08163 0.21373 -0.01249 45 1PZ 0.03953 0.00588 -0.14282 0.11809 0.08640 46 14 C 1S -0.34305 0.26821 -0.15600 0.18046 0.19699 47 1PX -0.02575 -0.05546 0.06143 -0.11008 -0.19207 48 1PY 0.00343 0.04794 0.02962 -0.05135 0.06712 49 1PZ -0.01158 -0.00372 0.06928 -0.10091 -0.07644 50 15 H 1S -0.14262 0.16699 -0.07983 0.10313 0.18458 51 16 H 1S -0.14981 0.11595 -0.12208 0.16321 0.13553 52 17 C 1S 0.35741 0.25597 -0.04431 0.23125 -0.22786 53 1PX 0.01901 -0.05854 -0.02278 -0.01667 0.15208 54 1PY -0.02915 0.02639 -0.05067 0.15026 -0.18552 55 1PZ -0.00137 -0.01494 -0.05666 0.06248 -0.01142 56 18 H 1S 0.15738 0.11023 -0.06701 0.18565 -0.15581 57 19 H 1S 0.14669 0.15821 -0.00986 0.13268 -0.20943 11 12 13 14 15 O O O O O Eigenvalues -- -0.64587 -0.63746 -0.61303 -0.59767 -0.55690 1 1 C 1S -0.00865 -0.06806 -0.12832 -0.07037 -0.03097 2 1PX -0.03960 -0.12355 0.06276 -0.08340 0.07905 3 1PY 0.09706 0.11993 0.12480 -0.29098 0.02458 4 1PZ -0.31137 -0.11272 -0.12699 -0.11760 0.32112 5 2 C 1S -0.03961 0.09070 0.18341 0.01999 0.02691 6 1PX -0.03290 -0.18247 0.27134 0.01872 -0.00252 7 1PY -0.25483 0.00454 0.01525 0.21095 0.06957 8 1PZ -0.14170 0.11365 0.12736 -0.22272 -0.02378 9 3 C 1S -0.00318 -0.00578 -0.10807 -0.15326 0.04855 10 1PX 0.22527 -0.25959 0.09582 0.08037 -0.06583 11 1PY 0.11264 0.07945 -0.04482 0.33932 0.11822 12 1PZ 0.16848 0.21184 0.14563 -0.11500 -0.00682 13 4 C 1S -0.07397 0.04090 0.12619 0.07912 -0.01361 14 1PX 0.09137 -0.13063 -0.02216 0.11009 -0.12034 15 1PY 0.35201 0.07571 -0.15485 -0.02738 -0.30882 16 1PZ -0.13567 -0.06336 -0.11800 0.30750 0.00091 17 5 H 1S -0.17233 -0.06769 -0.12253 -0.20663 -0.01265 18 6 H 1S -0.19374 0.05527 0.21485 0.01757 0.03514 19 7 O 1S -0.13009 0.08678 0.09205 -0.00784 -0.06357 20 1PX -0.13361 0.33960 0.07869 -0.30305 -0.07993 21 1PY -0.04541 0.26529 -0.11476 0.03062 0.23882 22 1PZ 0.21782 -0.04008 0.02624 -0.03148 0.03691 23 8 S 1S -0.06480 -0.17062 -0.07821 -0.07123 -0.07200 24 1PX -0.06070 -0.04083 -0.00445 -0.13107 -0.17757 25 1PY -0.02523 -0.18660 -0.01286 0.14730 -0.04989 26 1PZ 0.08003 -0.22503 0.16282 0.16171 -0.04403 27 1D 0 -0.00970 0.00508 0.01140 -0.00548 0.00640 28 1D+1 -0.01157 0.02768 -0.01826 -0.01116 0.02051 29 1D-1 -0.01463 0.03704 0.01689 0.00440 0.02537 30 1D+2 0.00789 -0.00337 -0.00162 0.02175 0.02509 31 1D-2 0.01030 0.02319 0.00099 -0.02079 -0.00391 32 9 O 1S 0.12210 0.19665 0.16256 -0.01513 0.06313 33 1PX -0.02426 -0.02399 0.00327 -0.09603 -0.15509 34 1PY 0.09189 0.09320 0.18358 0.07699 0.07117 35 1PZ -0.03049 -0.21599 -0.01482 0.11413 -0.10007 36 10 H 1S -0.28110 -0.02193 0.15115 0.08760 0.21436 37 11 H 1S -0.21354 -0.13962 -0.14703 -0.09866 0.21430 38 12 C 1S -0.13282 0.04259 0.17112 0.09138 -0.01362 39 1PX 0.08405 0.01157 -0.16863 0.06470 0.31227 40 1PY 0.06298 -0.27665 0.14511 -0.07123 0.03449 41 1PZ 0.08882 -0.03514 0.01463 -0.17538 0.13894 42 13 C 1S -0.06073 -0.09337 -0.18179 -0.07538 -0.00215 43 1PX -0.00797 0.14840 -0.10172 0.22571 0.07957 44 1PY -0.08550 -0.04051 -0.11649 0.00511 -0.20072 45 1PZ -0.04606 0.18319 -0.13811 -0.02407 -0.15641 46 14 C 1S 0.10159 0.00891 -0.07299 0.00767 0.00773 47 1PX -0.23613 0.03077 0.22555 0.14535 -0.29894 48 1PY 0.11061 -0.19784 0.15260 -0.11160 0.15291 49 1PZ -0.09436 -0.04305 0.26162 -0.05611 -0.15505 50 15 H 1S 0.19898 -0.10742 -0.03516 -0.11745 0.21929 51 16 H 1S 0.08666 0.09891 -0.26666 0.04146 0.07036 52 17 C 1S 0.06475 0.07272 0.03311 0.03996 0.00625 53 1PX -0.13431 0.04624 -0.22211 0.09478 -0.20729 54 1PY 0.11184 0.17276 0.18234 0.22720 0.19277 55 1PZ -0.02201 0.17911 -0.04524 0.11016 -0.07713 56 18 H 1S 0.03600 0.19260 0.03206 0.19044 0.00989 57 19 H 1S 0.13865 -0.00523 0.18880 -0.02055 0.19672 16 17 18 19 20 O O O O O Eigenvalues -- -0.54779 -0.52784 -0.51910 -0.50482 -0.49428 1 1 C 1S 0.00225 -0.03591 0.04659 0.00675 0.00234 2 1PX 0.18824 -0.01748 0.07194 -0.13352 -0.01510 3 1PY -0.07805 -0.04049 0.02186 -0.16542 -0.30462 4 1PZ 0.11503 0.19021 0.12135 -0.17084 0.12110 5 2 C 1S -0.06018 -0.07771 -0.03955 0.03696 -0.06818 6 1PX 0.22634 -0.01692 -0.19444 0.07680 0.14528 7 1PY 0.06326 0.24146 -0.10996 0.20294 0.29072 8 1PZ -0.01962 0.30331 -0.21372 0.10649 -0.13519 9 3 C 1S 0.04685 0.04763 0.02652 0.09521 0.06817 10 1PX 0.08194 0.20641 0.06770 -0.14020 -0.18602 11 1PY 0.06961 0.23433 -0.21382 -0.01192 -0.06826 12 1PZ 0.09715 0.28414 -0.08404 -0.12897 0.10650 13 4 C 1S -0.01975 0.03818 -0.06577 0.02130 -0.03883 14 1PX 0.09331 -0.05680 0.03698 0.04262 0.00204 15 1PY -0.02413 0.07556 -0.07031 0.24044 0.26634 16 1PZ -0.10747 -0.16251 -0.06918 0.14436 0.00294 17 5 H 1S -0.07396 -0.28884 0.14353 0.14554 0.06824 18 6 H 1S 0.04320 0.21920 -0.21558 0.18331 0.08768 19 7 O 1S -0.14569 -0.05817 -0.08660 -0.04541 0.14168 20 1PX 0.00392 -0.14777 0.03831 -0.07747 0.32970 21 1PY 0.15162 0.01480 -0.03695 0.28471 -0.18314 22 1PZ 0.38690 0.24371 0.14936 -0.14162 -0.10181 23 8 S 1S -0.01195 -0.00866 0.01771 -0.06915 0.06526 24 1PX -0.18364 0.16757 -0.12155 -0.17164 0.10809 25 1PY -0.21330 0.06881 -0.09570 -0.02133 -0.00432 26 1PZ 0.11703 -0.17006 -0.02215 -0.15372 0.23876 27 1D 0 -0.00437 -0.02420 -0.00570 0.03334 -0.02700 28 1D+1 0.01502 0.01912 0.00258 0.03360 -0.02063 29 1D-1 0.05677 -0.03301 0.00122 0.00876 0.07365 30 1D+2 0.02151 -0.03618 0.01407 0.02542 -0.01850 31 1D-2 0.01689 0.03379 -0.01192 -0.02629 -0.00021 32 9 O 1S 0.24745 -0.13724 0.05131 -0.01600 0.08761 33 1PX -0.16640 0.18675 -0.14098 -0.22605 0.10201 34 1PY 0.32275 -0.24156 0.03425 -0.09119 0.33021 35 1PZ -0.16763 0.05298 -0.09882 -0.15670 0.19749 36 10 H 1S -0.02049 -0.05302 -0.00070 -0.14598 -0.22316 37 11 H 1S 0.13019 0.11863 0.12557 -0.12913 0.13028 38 12 C 1S -0.01977 0.06286 0.00096 -0.06070 0.05131 39 1PX -0.02818 0.01906 -0.16878 -0.01615 0.10220 40 1PY -0.04093 -0.03356 0.14488 -0.02839 -0.05753 41 1PZ -0.13036 0.05116 -0.06428 -0.11421 0.17302 42 13 C 1S 0.01985 -0.04932 0.00536 -0.07596 0.01649 43 1PX -0.10594 -0.04914 0.20797 0.00466 0.03632 44 1PY 0.29731 0.00268 -0.07779 0.17040 -0.05412 45 1PZ -0.02800 0.08049 0.04007 0.02090 -0.09768 46 14 C 1S 0.00279 0.03504 0.02986 -0.01496 -0.01253 47 1PX 0.09963 -0.05205 0.11007 -0.03259 -0.17746 48 1PY -0.11618 0.15058 0.27284 0.37843 0.07799 49 1PZ -0.05047 0.08998 0.21686 0.15201 0.02041 50 15 H 1S -0.11109 0.12140 0.11404 0.23619 0.11939 51 16 H 1S 0.05419 -0.09362 -0.24533 -0.26552 -0.01133 52 17 C 1S -0.00457 -0.02784 -0.01529 -0.02660 -0.01805 53 1PX 0.18202 0.15263 0.25723 -0.02009 0.06754 54 1PY -0.25506 0.01930 0.23326 -0.10181 0.09970 55 1PZ -0.09736 0.18110 0.27926 -0.12651 0.04429 56 18 H 1S -0.11848 0.12227 0.29523 -0.12622 0.08398 57 19 H 1S -0.14443 -0.14997 -0.18599 0.02913 -0.03846 21 22 23 24 25 O O O O O Eigenvalues -- -0.47261 -0.46704 -0.45290 -0.43330 -0.40921 1 1 C 1S -0.01496 0.02043 -0.00916 -0.03471 0.02401 2 1PX 0.04271 0.02420 -0.17347 -0.08263 -0.25980 3 1PY 0.06014 0.22402 0.03624 -0.10135 0.09418 4 1PZ -0.18060 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8 S 1S 1.85364 24 1PX 1.03415 25 1PY 0.76769 26 1PZ 0.80308 27 1D 0 0.06493 28 1D+1 0.05154 29 1D-1 0.07003 30 1D+2 0.08331 31 1D-2 0.09415 32 9 O 1S 1.88305 33 1PX 1.73973 34 1PY 1.41132 35 1PZ 1.61884 36 10 H 1S 0.83579 37 11 H 1S 0.85034 38 12 C 1S 1.10902 39 1PX 0.97876 40 1PY 0.97775 41 1PZ 0.98160 42 13 C 1S 1.08587 43 1PX 0.92590 44 1PY 0.95258 45 1PZ 0.94794 46 14 C 1S 1.12115 47 1PX 1.03340 48 1PY 1.12291 49 1PZ 1.03429 50 15 H 1S 0.83929 51 16 H 1S 0.84309 52 17 C 1S 1.12039 53 1PX 1.10694 54 1PY 1.04190 55 1PZ 1.09081 56 18 H 1S 0.83919 57 19 H 1S 0.83724 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095681 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414571 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843430 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250174 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851061 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821109 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.572349 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 4.822530 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.652938 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.835788 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850336 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047129 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.912293 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.311757 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839289 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843091 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.360041 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839193 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 O 0.000000 8 S 0.000000 9 O 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.837239 Mulliken charges: 1 1 C -0.095681 2 C -0.414571 3 C 0.156570 4 C -0.250174 5 H 0.148939 6 H 0.178891 7 O -0.572349 8 S 1.177470 9 O -0.652938 10 H 0.164212 11 H 0.149664 12 C -0.047129 13 C 0.087707 14 C -0.311757 15 H 0.160711 16 H 0.156909 17 C -0.360041 18 H 0.160807 19 H 0.162761 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053982 2 C -0.235681 3 C 0.305509 4 C -0.085962 7 O -0.572349 8 S 1.177470 9 O -0.652938 12 C -0.047129 13 C 0.087707 14 C 0.005862 17 C -0.036473 APT charges: 1 1 C -0.051571 2 C -0.546973 3 C 0.368484 4 C -0.365527 5 H 0.104680 6 H 0.170805 7 O -0.772783 8 S 1.409224 9 O -0.714613 10 H 0.202693 11 H 0.173190 12 C -0.046737 13 C 0.177568 14 C -0.393310 15 H 0.170098 16 H 0.202087 17 C -0.468677 18 H 0.205933 19 H 0.175435 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.121619 2 C -0.376169 3 C 0.473164 4 C -0.162834 7 O -0.772783 8 S 1.409224 9 O -0.714613 12 C -0.046737 13 C 0.177568 14 C -0.021126 17 C -0.087309 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7509 Y= -1.5175 Z= 3.5010 Tot= 3.8889 N-N= 3.528406269444D+02 E-N=-6.337533585702D+02 KE=-3.453698489939D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173134 -0.998921 2 O -1.112575 -0.981362 3 O -1.038950 -0.956253 4 O -1.012007 -1.001010 5 O -0.983487 -0.946106 6 O -0.903098 -0.878561 7 O -0.865727 -0.847396 8 O -0.798907 -0.728343 9 O -0.781739 -0.749426 10 O -0.711272 -0.715786 11 O -0.645866 -0.621676 12 O -0.637463 -0.551076 13 O -0.613028 -0.595395 14 O -0.597669 -0.544915 15 O -0.556901 -0.514800 16 O -0.547792 -0.455950 17 O -0.527836 -0.491439 18 O -0.519103 -0.510300 19 O -0.504822 -0.471520 20 O -0.494285 -0.421213 21 O -0.472615 -0.400691 22 O -0.467039 -0.398088 23 O -0.452900 -0.421706 24 O -0.433301 -0.421711 25 O -0.409206 -0.345648 26 O -0.397279 -0.289689 27 O -0.387868 -0.366360 28 O -0.360079 -0.364131 29 O -0.321867 -0.279018 30 V -0.008818 -0.213192 31 V -0.001696 -0.250176 32 V 0.017901 -0.189842 33 V 0.034485 -0.195033 34 V 0.041615 -0.142475 35 V 0.063345 -0.236817 36 V 0.113749 -0.216493 37 V 0.116492 -0.147287 38 V 0.126974 -0.230045 39 V 0.135469 -0.201843 40 V 0.136054 -0.215813 41 V 0.148347 -0.241109 42 V 0.183335 -0.238015 43 V 0.188834 -0.256812 44 V 0.201561 -0.213514 45 V 0.202673 -0.185809 46 V 0.203856 -0.174087 47 V 0.204289 -0.193593 48 V 0.206975 -0.169090 49 V 0.209809 -0.164927 50 V 0.211843 -0.214424 51 V 0.213496 -0.223896 52 V 0.221173 -0.246424 53 V 0.223865 -0.241778 54 V 0.228192 -0.129179 55 V 0.232277 -0.122740 56 V 0.235176 -0.246395 57 V 0.267660 -0.036083 Total kinetic energy from orbitals=-3.453698489939D+01 Exact polarizability: 89.137 7.445 110.093 9.824 12.793 79.831 Approx polarizability: 63.238 7.770 92.969 10.003 9.845 63.885 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 --- -2.2559 -0.8977 -0.1393 0.0326 0.1244 2.6323 Low frequencies --- 55.7261 111.2376 177.5872 Diagonal vibrational polarizability: 31.2011456 11.5809641 24.3868416 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 -- 55.7260 111.2376 177.5872 Red. masses -- 4.0867 6.3234 5.3423 Frc consts -- 0.0075 0.0461 0.0993 IR Inten -- 0.3184 4.3180 4.9566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.04 0.02 0.13 -0.02 -0.16 0.00 -0.04 2 6 -0.04 -0.02 0.00 -0.02 0.11 -0.09 0.01 0.01 -0.02 3 6 0.01 0.02 -0.06 -0.02 0.03 0.00 0.08 0.08 -0.13 4 6 0.02 -0.03 -0.08 0.04 0.09 0.01 -0.16 0.04 -0.08 5 1 0.04 0.03 -0.10 -0.03 -0.01 0.04 0.11 0.14 -0.21 6 1 -0.07 -0.04 0.04 -0.03 0.16 -0.14 0.00 -0.04 0.04 7 8 -0.02 0.09 -0.05 -0.08 0.07 -0.09 0.22 -0.07 0.09 8 16 0.02 0.00 0.05 0.05 -0.07 0.00 0.09 0.04 0.06 9 8 0.12 0.05 0.12 0.41 -0.07 -0.02 -0.09 -0.12 -0.21 10 1 0.04 -0.04 -0.11 0.07 0.09 0.04 -0.31 0.06 -0.10 11 1 -0.06 -0.06 -0.03 0.04 0.17 -0.02 -0.30 -0.02 0.00 12 6 -0.06 -0.04 0.03 -0.07 0.00 0.00 0.06 0.07 -0.08 13 6 0.01 0.01 -0.06 -0.10 0.01 0.00 0.03 0.05 -0.03 14 6 -0.19 -0.16 0.23 -0.09 -0.06 0.02 -0.11 -0.06 0.18 15 1 -0.26 -0.23 0.33 -0.12 -0.09 0.02 -0.21 -0.15 0.36 16 1 -0.24 -0.21 0.30 -0.07 -0.08 0.04 -0.16 -0.08 0.23 17 6 0.11 0.10 -0.23 -0.27 -0.12 0.18 -0.05 -0.03 0.13 18 1 0.16 0.15 -0.30 -0.33 -0.13 0.22 -0.11 -0.10 0.24 19 1 0.16 0.14 -0.30 -0.37 -0.24 0.31 -0.07 -0.03 0.17 4 5 6 A A A Frequencies -- 226.6190 293.3404 302.7863 Red. masses -- 7.0823 6.4305 3.2773 Frc consts -- 0.2143 0.3260 0.1770 IR Inten -- 14.5995 5.3177 5.5057 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.08 -0.02 -0.02 -0.12 -0.01 0.13 -0.06 -0.07 2 6 -0.11 0.01 0.13 0.00 -0.10 0.00 0.00 -0.01 -0.01 3 6 0.02 0.04 -0.02 -0.06 -0.05 0.07 -0.05 -0.03 0.01 4 6 0.22 -0.06 -0.10 -0.20 -0.10 0.07 -0.02 -0.05 0.00 5 1 -0.01 0.07 -0.04 0.07 -0.02 -0.03 -0.01 -0.01 -0.03 6 1 -0.17 -0.03 0.20 -0.05 -0.16 0.08 -0.05 -0.02 0.03 7 8 -0.07 0.15 -0.07 -0.04 0.08 0.17 0.06 -0.09 0.15 8 16 -0.04 0.02 0.19 -0.02 0.19 -0.03 0.01 0.05 -0.01 9 8 -0.01 -0.27 -0.31 0.24 0.09 -0.22 0.07 0.05 -0.01 10 1 0.46 -0.13 -0.23 -0.40 -0.06 0.11 -0.01 -0.05 0.01 11 1 0.21 -0.15 -0.07 0.03 -0.12 -0.03 0.32 -0.10 -0.14 12 6 -0.04 0.00 0.08 -0.10 -0.08 0.04 -0.02 -0.03 -0.01 13 6 -0.09 0.00 0.11 -0.03 -0.10 0.04 0.00 -0.05 0.00 14 6 0.04 0.09 -0.04 0.00 -0.12 -0.12 -0.06 0.22 0.09 15 1 0.05 0.10 -0.03 -0.04 -0.14 -0.26 0.10 0.35 0.25 16 1 0.10 0.15 -0.14 0.14 -0.16 -0.15 -0.27 0.37 0.03 17 6 -0.01 0.09 -0.09 0.18 -0.01 0.07 -0.13 -0.08 -0.15 18 1 -0.02 0.13 -0.13 0.38 -0.08 0.04 -0.28 0.04 -0.20 19 1 0.06 0.11 -0.21 0.20 0.16 0.16 -0.14 -0.24 -0.26 7 8 9 A A A Frequencies -- 345.4733 363.7579 392.4756 Red. masses -- 3.5144 6.8646 2.6574 Frc consts -- 0.2471 0.5352 0.2412 IR Inten -- 0.9024 35.0207 2.5017 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.00 -0.13 0.13 0.02 0.02 -0.06 0.08 0.05 2 6 -0.04 0.04 -0.06 0.17 -0.01 -0.05 -0.06 0.02 -0.06 3 6 -0.09 0.06 -0.01 -0.05 0.03 0.03 0.03 -0.08 0.00 4 6 0.02 0.03 -0.05 -0.16 0.11 0.10 0.13 0.00 0.02 5 1 -0.09 0.07 -0.02 0.11 -0.05 0.03 0.09 -0.14 0.04 6 1 -0.11 0.07 -0.04 0.03 0.06 -0.04 -0.13 0.10 -0.09 7 8 0.04 -0.10 0.13 -0.16 0.26 -0.04 0.02 -0.01 0.00 8 16 0.01 -0.03 0.05 0.19 -0.01 0.10 -0.02 0.02 0.03 9 8 -0.04 -0.02 0.07 -0.19 -0.07 0.02 0.00 0.00 0.00 10 1 0.13 0.01 -0.07 -0.51 0.18 0.21 0.30 -0.02 0.03 11 1 0.60 -0.06 -0.26 0.20 0.02 -0.01 -0.18 0.18 0.10 12 6 -0.09 0.08 -0.07 -0.11 -0.06 -0.06 -0.05 -0.11 -0.10 13 6 -0.07 0.05 -0.05 0.11 -0.13 -0.11 -0.05 -0.08 -0.13 14 6 -0.09 -0.10 -0.10 -0.10 0.02 -0.08 -0.10 0.12 0.00 15 1 -0.20 -0.18 -0.20 0.00 0.10 -0.14 0.10 0.27 0.14 16 1 0.02 -0.21 -0.05 -0.17 0.01 -0.03 -0.35 0.25 -0.01 17 6 0.05 0.08 0.09 0.02 -0.19 -0.07 0.14 -0.04 0.08 18 1 0.19 -0.03 0.14 0.01 -0.11 -0.15 0.37 -0.22 0.13 19 1 0.06 0.24 0.19 -0.06 -0.32 0.00 0.13 0.20 0.27 10 11 12 A A A Frequencies -- 445.4933 470.7046 512.2996 Red. masses -- 3.3267 2.9836 3.6131 Frc consts -- 0.3890 0.3895 0.5587 IR Inten -- 12.2418 7.9609 10.0105 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 -0.02 0.12 0.05 0.02 0.00 -0.05 0.21 2 6 -0.02 0.00 -0.08 0.01 0.05 0.05 -0.04 -0.10 0.14 3 6 0.01 0.04 0.00 0.07 0.02 -0.10 -0.01 0.16 0.05 4 6 0.03 -0.03 -0.04 -0.11 0.17 0.02 0.08 0.08 0.03 5 1 0.05 0.09 -0.08 0.07 -0.05 -0.03 0.02 0.10 0.08 6 1 0.04 0.02 -0.13 0.01 0.11 -0.02 -0.01 -0.04 0.04 7 8 0.06 0.00 0.05 0.08 -0.06 -0.11 0.05 0.03 0.04 8 16 0.13 -0.03 -0.05 -0.09 -0.01 0.02 0.04 -0.03 -0.10 9 8 -0.05 0.01 0.02 0.03 -0.01 0.01 0.01 0.01 -0.02 10 1 0.11 -0.04 -0.07 -0.44 0.24 0.13 0.24 0.01 -0.19 11 1 -0.24 0.09 0.03 0.20 -0.02 -0.02 -0.02 -0.13 0.20 12 6 -0.15 -0.08 0.17 0.01 -0.05 -0.01 -0.08 0.11 -0.12 13 6 -0.15 -0.05 0.14 -0.08 -0.13 0.12 -0.02 -0.09 0.05 14 6 -0.01 0.03 -0.05 0.00 0.01 0.00 -0.14 0.00 -0.07 15 1 -0.12 -0.06 0.09 -0.18 -0.17 0.40 -0.31 -0.14 0.04 16 1 0.23 0.23 -0.39 0.19 0.27 -0.36 -0.02 0.01 -0.14 17 6 -0.01 0.07 -0.01 0.06 -0.03 -0.02 0.01 -0.05 -0.03 18 1 0.28 0.29 -0.42 0.18 0.01 -0.13 -0.24 -0.22 0.28 19 1 -0.18 -0.05 0.24 0.09 0.04 -0.03 0.28 0.13 -0.45 13 14 15 A A A Frequencies -- 562.0171 614.5678 618.2865 Red. masses -- 2.7415 1.8410 1.2967 Frc consts -- 0.5102 0.4097 0.2920 IR Inten -- 9.0395 6.3088 5.0622 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 0.00 -0.04 0.09 -0.10 -0.02 0.00 -0.02 2 6 -0.14 -0.06 -0.07 0.04 0.10 0.02 0.02 0.00 -0.04 3 6 0.10 -0.04 0.06 -0.06 -0.06 -0.05 -0.02 -0.03 0.03 4 6 -0.07 -0.08 0.11 0.00 0.03 -0.07 0.02 -0.06 0.02 5 1 0.13 -0.06 0.07 -0.01 -0.02 -0.12 -0.05 -0.04 0.05 6 1 -0.14 -0.04 -0.08 0.05 0.10 0.00 0.00 -0.02 -0.02 7 8 0.02 0.05 -0.09 -0.03 0.02 0.07 -0.06 0.01 0.03 8 16 0.07 -0.01 -0.02 0.02 -0.01 -0.01 0.00 0.01 0.01 9 8 -0.02 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 10 1 -0.32 -0.02 0.19 0.08 0.04 0.01 0.10 -0.07 0.03 11 1 0.24 0.02 -0.04 -0.12 0.05 -0.08 -0.02 0.05 -0.01 12 6 0.05 -0.03 -0.02 -0.01 -0.07 0.07 0.05 0.03 -0.04 13 6 -0.16 0.05 0.00 0.00 -0.05 0.06 0.03 0.03 -0.05 14 6 0.03 0.02 0.04 0.04 -0.01 0.01 0.01 0.00 0.01 15 1 0.14 0.11 0.10 0.09 0.03 -0.05 -0.34 -0.32 0.54 16 1 -0.12 0.08 0.07 0.03 -0.01 0.01 0.34 0.29 -0.47 17 6 -0.06 0.12 0.03 0.03 -0.03 0.00 -0.01 0.00 0.00 18 1 -0.16 -0.16 0.39 -0.28 -0.29 0.45 -0.07 -0.05 0.10 19 1 0.21 0.48 -0.25 0.38 0.27 -0.52 0.02 0.02 -0.04 16 17 18 A A A Frequencies -- 630.8680 697.9929 751.2980 Red. masses -- 6.4191 3.5366 4.7991 Frc consts -- 1.5052 1.0152 1.5960 IR Inten -- 59.7284 47.3485 3.1270 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.05 -0.04 0.03 0.00 0.01 -0.04 0.06 2 6 -0.08 0.04 0.06 -0.15 0.10 0.28 -0.05 0.01 0.15 3 6 0.07 0.00 0.00 -0.09 -0.11 -0.04 0.04 0.02 -0.01 4 6 -0.04 0.00 -0.02 -0.06 0.05 -0.03 -0.03 0.05 -0.02 5 1 0.47 0.05 -0.25 -0.09 -0.15 0.01 0.08 0.05 -0.06 6 1 -0.04 0.06 0.00 -0.30 0.07 0.34 -0.16 -0.04 0.23 7 8 0.10 0.37 0.26 -0.09 -0.04 -0.03 0.10 -0.03 -0.07 8 16 -0.12 -0.15 -0.12 0.12 0.01 -0.05 -0.01 -0.01 -0.02 9 8 0.00 -0.09 0.03 -0.01 0.03 -0.02 0.01 0.00 -0.01 10 1 -0.07 0.02 0.01 0.27 -0.01 -0.04 -0.13 0.05 -0.06 11 1 0.25 -0.07 -0.13 0.34 -0.26 -0.16 0.25 -0.22 -0.05 12 6 0.09 -0.06 -0.04 0.10 -0.03 -0.09 -0.21 -0.17 0.27 13 6 0.00 0.02 -0.06 -0.03 -0.02 -0.01 0.18 0.17 -0.28 14 6 0.06 -0.01 0.04 0.05 -0.03 0.03 -0.02 0.01 -0.04 15 1 0.12 0.03 0.22 0.07 -0.02 0.18 -0.02 0.01 -0.02 16 1 -0.05 0.09 -0.01 -0.04 0.03 0.02 0.20 0.22 -0.37 17 6 0.00 0.00 0.01 0.01 0.00 0.01 -0.02 0.00 0.02 18 1 0.24 0.05 -0.17 0.28 0.06 -0.20 -0.21 -0.19 0.34 19 1 -0.16 -0.04 0.33 -0.14 -0.01 0.32 -0.03 0.02 0.07 19 20 21 A A A Frequencies -- 821.4065 837.5190 864.4931 Red. masses -- 2.3226 3.9193 1.8625 Frc consts -- 0.9233 1.6198 0.8201 IR Inten -- 13.9933 3.0959 15.1977 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.07 0.13 -0.09 0.18 0.05 0.00 -0.06 2 6 0.07 0.08 0.14 0.03 -0.14 -0.06 -0.09 0.04 0.03 3 6 0.05 -0.10 0.00 -0.08 -0.07 -0.16 0.01 0.11 0.05 4 6 0.09 -0.10 0.00 0.09 0.20 -0.12 0.07 -0.03 -0.03 5 1 0.12 -0.14 0.01 -0.05 -0.12 -0.12 -0.19 0.18 0.05 6 1 0.06 -0.03 0.23 0.04 -0.08 -0.12 -0.33 0.07 0.11 7 8 0.00 0.00 0.00 -0.11 -0.02 0.12 -0.03 -0.03 0.02 8 16 0.00 -0.01 -0.02 0.02 0.01 0.00 0.01 -0.01 -0.01 9 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 10 1 -0.51 0.06 0.33 -0.35 0.25 -0.12 -0.51 0.08 0.08 11 1 -0.52 0.03 0.12 -0.42 -0.13 0.32 -0.41 0.12 0.10 12 6 -0.06 0.00 -0.09 0.05 -0.08 0.00 0.03 0.06 0.05 13 6 0.02 0.06 0.05 -0.06 0.08 -0.05 -0.02 -0.07 -0.07 14 6 -0.12 0.00 -0.08 0.07 -0.05 0.02 0.05 0.03 0.06 15 1 -0.12 0.00 -0.01 0.22 0.07 0.18 -0.06 -0.06 -0.07 16 1 -0.20 0.07 -0.10 -0.09 0.09 -0.03 0.24 -0.10 0.09 17 6 -0.02 0.08 0.04 -0.08 0.10 0.00 0.00 -0.09 -0.05 18 1 -0.13 0.20 -0.02 0.02 0.01 0.05 0.26 -0.27 0.00 19 1 -0.04 -0.03 -0.01 -0.08 0.24 0.14 0.02 0.13 0.12 22 23 24 A A A Frequencies -- 932.0807 948.8323 966.9533 Red. masses -- 1.7888 1.5843 1.5871 Frc consts -- 0.9157 0.8404 0.8743 IR Inten -- 7.2917 9.8358 3.2156 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 -0.03 0.03 -0.01 0.14 -0.02 -0.05 2 6 0.08 0.05 0.03 -0.12 -0.02 -0.05 -0.06 -0.02 -0.01 3 6 0.02 0.15 0.09 0.00 0.05 0.01 -0.02 -0.02 0.00 4 6 -0.05 -0.02 0.00 0.06 0.01 -0.03 -0.12 0.04 0.05 5 1 -0.11 0.15 0.11 -0.09 0.07 0.03 0.05 -0.03 -0.01 6 1 0.12 -0.01 0.05 -0.26 0.02 0.01 -0.25 0.00 0.09 7 8 -0.02 -0.03 -0.01 -0.03 -0.01 0.02 0.03 0.02 -0.02 8 16 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 1 0.13 -0.10 -0.26 -0.30 0.08 0.03 0.53 -0.09 -0.12 11 1 -0.18 -0.05 0.01 0.12 0.10 -0.05 -0.63 0.19 0.23 12 6 0.01 -0.05 -0.02 0.01 -0.01 0.00 0.00 -0.01 0.01 13 6 -0.02 0.00 0.00 0.03 -0.01 0.01 0.01 0.00 -0.01 14 6 0.03 -0.12 -0.05 0.02 -0.06 -0.02 0.01 0.01 0.01 15 1 0.41 0.20 0.38 0.21 0.09 0.19 -0.02 -0.01 -0.03 16 1 -0.47 0.26 -0.15 -0.21 0.13 -0.07 0.06 -0.02 0.01 17 6 -0.03 0.00 -0.02 0.11 0.00 0.08 0.04 0.01 0.03 18 1 0.11 -0.10 0.02 -0.37 0.33 -0.06 -0.14 0.13 -0.02 19 1 -0.01 0.18 0.08 0.05 -0.52 -0.26 0.01 -0.19 -0.09 25 26 27 A A A Frequencies -- 1029.5874 1035.6888 1041.9667 Red. masses -- 1.3852 3.1677 1.4106 Frc consts -- 0.8651 2.0020 0.9023 IR Inten -- 14.7965 68.9830 130.7452 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.01 0.00 -0.01 2 6 -0.01 0.01 0.01 0.04 0.06 -0.01 0.01 0.01 -0.01 3 6 0.03 0.01 -0.01 0.29 0.08 -0.07 0.06 0.01 0.01 4 6 -0.01 -0.01 0.00 -0.05 0.00 0.01 -0.01 0.02 -0.01 5 1 0.03 -0.01 0.00 0.45 -0.13 0.01 0.09 -0.10 0.11 6 1 0.05 0.04 -0.06 -0.15 0.06 0.09 -0.05 -0.03 0.06 7 8 -0.02 -0.01 0.01 -0.20 -0.08 0.08 -0.04 -0.01 0.02 8 16 0.00 0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 9 8 0.00 -0.01 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 10 1 0.01 -0.02 -0.04 0.09 -0.11 -0.44 0.01 -0.01 -0.11 11 1 -0.01 0.00 0.00 0.09 -0.04 -0.03 0.02 -0.05 -0.03 12 6 0.01 0.00 -0.02 -0.03 -0.06 0.01 0.02 0.01 -0.04 13 6 -0.03 -0.03 0.04 -0.02 0.00 -0.02 0.00 0.01 -0.01 14 6 -0.02 -0.02 0.04 0.02 0.10 -0.04 -0.08 -0.05 0.12 15 1 0.08 0.08 -0.15 -0.32 -0.20 0.05 0.28 0.27 -0.52 16 1 0.10 0.07 -0.13 0.00 -0.26 0.32 0.37 0.26 -0.45 17 6 0.09 0.07 -0.12 0.01 0.02 0.03 -0.02 -0.02 0.04 18 1 -0.34 -0.28 0.50 -0.08 0.11 -0.03 0.08 0.11 -0.15 19 1 -0.34 -0.30 0.49 0.03 -0.05 -0.09 0.10 0.07 -0.16 28 29 30 A A A Frequencies -- 1060.7590 1073.8885 1091.7529 Red. masses -- 2.0672 2.3532 1.9558 Frc consts -- 1.3705 1.5989 1.3735 IR Inten -- 9.5227 139.1040 118.2583 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.09 -0.01 0.04 0.01 0.03 -0.04 0.03 2 6 0.01 -0.09 -0.03 0.02 -0.06 -0.02 -0.06 0.06 0.04 3 6 0.01 -0.02 0.15 0.01 0.01 -0.12 -0.03 -0.02 0.02 4 6 0.01 0.12 -0.10 0.01 -0.03 0.08 -0.01 -0.04 -0.01 5 1 0.02 -0.44 0.60 -0.10 0.27 -0.33 -0.11 0.02 0.03 6 1 -0.05 -0.35 0.27 -0.23 -0.34 0.42 0.45 0.43 -0.64 7 8 0.03 0.01 -0.01 -0.02 -0.01 0.00 0.01 0.00 -0.01 8 16 0.00 0.05 -0.02 0.00 0.09 -0.06 0.01 0.09 -0.04 9 8 0.00 -0.10 0.05 0.01 -0.18 0.10 0.00 -0.15 0.09 10 1 0.00 0.13 -0.01 0.14 0.02 0.32 -0.11 -0.06 -0.20 11 1 -0.08 -0.27 -0.13 0.16 0.39 0.03 -0.11 -0.17 0.04 12 6 0.00 -0.02 0.00 -0.01 0.03 0.02 0.01 -0.01 -0.01 13 6 -0.01 0.00 0.01 0.03 0.01 0.03 0.00 0.00 -0.03 14 6 0.01 0.03 -0.01 -0.01 -0.04 -0.01 0.00 0.01 0.01 15 1 -0.10 -0.07 0.06 0.11 0.07 0.01 -0.02 -0.01 -0.03 16 1 0.01 -0.08 0.10 -0.10 0.09 -0.08 0.05 -0.01 -0.01 17 6 0.00 0.01 -0.01 -0.03 -0.01 -0.02 0.01 -0.01 0.03 18 1 -0.02 -0.03 0.04 0.10 -0.08 0.00 0.01 0.08 -0.08 19 1 -0.03 0.00 0.04 0.00 0.13 0.05 0.05 -0.06 -0.09 31 32 33 A A A Frequencies -- 1118.3219 1145.9454 1195.4106 Red. masses -- 1.7416 1.1687 1.4623 Frc consts -- 1.2833 0.9042 1.2312 IR Inten -- 52.1350 3.5571 6.2232 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 -0.08 0.01 -0.01 0.00 0.00 -0.02 0.00 2 6 -0.14 -0.10 0.06 -0.05 0.03 0.01 -0.04 0.00 -0.04 3 6 0.08 0.03 -0.01 -0.06 0.01 -0.03 -0.03 -0.01 0.01 4 6 0.00 0.04 0.00 0.01 -0.02 0.02 0.01 0.00 -0.02 5 1 0.16 0.04 -0.08 0.12 -0.30 0.22 0.70 -0.30 -0.05 6 1 0.73 -0.29 -0.21 0.22 -0.21 0.10 -0.32 0.31 -0.18 7 8 -0.06 -0.03 0.02 0.02 0.01 0.00 -0.01 -0.02 -0.01 8 16 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 9 8 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 10 1 0.17 0.10 0.39 -0.22 -0.09 -0.51 0.01 0.01 0.09 11 1 -0.09 0.08 -0.03 0.12 0.62 0.08 -0.04 -0.10 0.00 12 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.03 0.12 0.05 13 6 0.05 0.02 0.00 0.05 0.01 0.04 0.09 0.02 0.07 14 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 15 1 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.12 0.06 0.12 16 1 -0.04 0.03 -0.03 0.01 -0.01 0.01 -0.15 0.09 -0.05 17 6 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 18 1 0.12 -0.07 -0.03 0.06 -0.06 0.01 0.15 -0.14 0.01 19 1 0.00 -0.01 0.00 0.00 0.04 0.03 0.00 0.10 0.06 34 35 36 A A A Frequencies -- 1198.5661 1225.2406 1258.0133 Red. masses -- 1.4971 2.2703 1.8280 Frc consts -- 1.2671 2.0080 1.7045 IR Inten -- 20.3119 13.9598 41.9249 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.01 -0.02 -0.01 0.02 -0.04 0.07 2 6 0.02 0.00 0.00 0.05 0.01 0.03 -0.08 0.19 -0.13 3 6 -0.10 0.02 0.13 -0.13 0.21 -0.13 -0.01 -0.02 -0.05 4 6 0.03 0.02 -0.01 0.03 -0.08 0.06 0.01 -0.01 0.06 5 1 0.62 0.29 -0.58 0.33 -0.45 0.35 -0.01 -0.05 0.01 6 1 0.13 -0.21 0.16 0.06 0.02 -0.01 0.27 -0.47 0.34 7 8 -0.01 -0.04 -0.04 0.01 -0.01 0.00 0.01 0.01 0.00 8 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 10 1 -0.11 0.01 -0.16 0.12 0.03 0.54 -0.01 -0.02 -0.02 11 1 -0.03 -0.02 0.00 -0.04 -0.13 -0.01 -0.14 -0.61 0.00 12 6 0.03 -0.06 -0.05 0.02 -0.09 -0.02 -0.01 0.04 0.02 13 6 -0.04 -0.01 -0.03 -0.06 -0.01 -0.05 0.01 0.00 0.02 14 6 0.01 0.02 0.02 0.03 0.02 0.03 0.00 -0.01 -0.01 15 1 -0.03 -0.02 -0.01 0.09 0.05 0.05 0.02 0.01 0.01 16 1 0.14 -0.06 0.03 0.23 -0.14 0.08 -0.06 0.04 -0.01 17 6 0.01 0.02 0.01 0.02 0.02 0.02 0.02 -0.02 0.00 18 1 -0.07 0.07 -0.01 -0.13 0.12 -0.01 0.17 -0.16 0.04 19 1 0.00 -0.05 -0.02 0.00 -0.02 -0.02 0.02 -0.21 -0.13 37 38 39 A A A Frequencies -- 1311.3679 1312.6860 1330.4812 Red. masses -- 2.2517 2.4312 1.1564 Frc consts -- 2.2814 2.4683 1.2061 IR Inten -- 16.3791 0.2654 18.1417 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.20 -0.07 0.00 -0.04 0.01 0.00 0.01 -0.01 2 6 -0.01 -0.13 0.02 -0.09 0.04 -0.08 0.03 -0.03 0.02 3 6 -0.03 0.01 -0.09 -0.02 0.08 0.03 -0.02 0.02 -0.01 4 6 0.05 -0.04 0.18 0.00 0.01 -0.02 0.00 -0.01 0.01 5 1 -0.04 -0.01 -0.03 -0.14 0.15 -0.02 0.06 -0.04 0.02 6 1 -0.09 0.03 -0.06 -0.16 0.07 -0.04 -0.05 0.07 -0.04 7 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.22 -0.13 -0.59 0.05 0.05 0.20 0.00 0.00 0.00 11 1 -0.18 -0.60 -0.12 -0.04 -0.10 0.00 0.01 0.03 0.00 12 6 0.00 -0.01 0.00 0.06 -0.20 -0.08 0.04 -0.02 0.01 13 6 0.03 0.00 0.02 0.18 0.03 0.14 -0.04 0.03 -0.01 14 6 0.00 0.00 0.00 -0.01 0.03 0.02 0.04 0.00 0.03 15 1 -0.02 -0.02 -0.03 -0.37 -0.26 -0.41 -0.28 -0.23 -0.33 16 1 -0.04 0.02 -0.01 -0.24 0.17 -0.06 -0.38 0.29 -0.08 17 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 -0.02 0.04 0.01 18 1 -0.08 0.06 -0.03 -0.14 0.11 -0.03 0.39 -0.27 0.10 19 1 0.00 0.15 0.10 0.03 0.42 0.26 -0.05 -0.43 -0.28 40 41 42 A A A Frequencies -- 1350.8158 1737.1168 1790.7643 Red. masses -- 1.4487 8.5745 9.7429 Frc consts -- 1.5575 15.2446 18.4083 IR Inten -- 40.2106 6.4418 6.4707 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.21 0.44 0.33 0.00 -0.02 0.00 2 6 -0.01 -0.02 -0.01 -0.02 -0.03 -0.03 0.04 -0.03 0.01 3 6 0.01 0.02 0.01 0.02 0.03 0.02 -0.02 0.00 -0.01 4 6 0.00 0.00 0.00 -0.21 -0.37 -0.40 0.00 0.01 0.00 5 1 -0.13 0.10 -0.03 0.02 -0.16 0.15 0.02 -0.04 -0.01 6 1 -0.14 0.11 -0.06 0.03 -0.16 0.17 -0.09 0.07 -0.03 7 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.03 -0.30 0.12 0.00 0.01 0.00 11 1 -0.02 -0.04 -0.01 0.06 -0.11 0.29 0.00 0.01 0.01 12 6 -0.01 -0.09 -0.07 0.00 -0.01 0.00 0.25 -0.07 0.12 13 6 0.07 0.06 0.08 0.00 0.01 0.01 -0.29 0.54 0.12 14 6 -0.06 0.02 -0.03 0.00 0.00 0.00 -0.21 0.03 -0.12 15 1 0.21 0.20 0.27 0.00 0.00 0.00 -0.08 0.11 0.01 16 1 0.42 -0.33 0.09 0.00 0.00 0.00 -0.02 -0.12 -0.08 17 6 -0.05 0.06 0.00 0.00 -0.01 0.00 0.23 -0.44 -0.11 18 1 0.44 -0.30 0.12 0.00 -0.01 0.00 -0.11 -0.18 -0.18 19 1 -0.05 -0.32 -0.22 0.00 0.01 0.00 0.23 -0.07 0.12 43 44 45 A A A Frequencies -- 1803.3339 2705.6450 2720.4975 Red. masses -- 9.9230 1.0676 1.0706 Frc consts -- 19.0128 4.6046 4.6685 IR Inten -- 0.4982 55.4473 38.5675 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 2 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.05 -0.04 3 6 -0.03 0.03 -0.01 -0.02 -0.05 -0.05 0.00 0.00 0.00 4 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.09 -0.04 0.03 0.34 0.70 0.62 -0.02 -0.03 -0.03 6 1 0.03 -0.06 -0.01 0.02 0.03 0.03 0.34 0.63 0.62 7 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.02 0.00 -0.01 -0.06 0.01 0.00 0.02 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.02 -0.03 0.02 -0.10 12 6 0.54 -0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.08 -0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.42 0.03 -0.26 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.16 0.22 0.02 0.04 -0.04 0.00 0.02 -0.03 0.00 16 1 -0.10 -0.18 -0.18 -0.03 -0.06 -0.06 -0.01 -0.01 -0.01 17 6 -0.09 0.19 0.05 0.00 0.00 0.00 0.02 0.01 0.02 18 1 0.01 0.10 0.07 0.00 0.00 0.00 -0.07 -0.16 -0.14 19 1 -0.10 0.03 -0.05 0.00 0.00 0.00 -0.16 0.07 -0.07 46 47 48 A A A Frequencies -- 2723.7392 2729.4378 2757.6939 Red. masses -- 1.0943 1.0933 1.0723 Frc consts -- 4.7833 4.7987 4.8044 IR Inten -- 79.4821 76.5362 100.6612 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 -0.02 0.01 -0.06 2 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 5 1 -0.03 -0.07 -0.06 0.01 0.02 0.01 0.00 0.01 0.01 6 1 -0.03 -0.06 -0.06 -0.10 -0.18 -0.18 0.03 0.06 0.06 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 0.00 0.00 0.07 0.45 -0.09 11 1 0.00 0.00 0.01 0.01 -0.01 0.04 0.25 -0.14 0.83 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 14 6 -0.02 0.08 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 15 1 0.47 -0.54 -0.01 -0.08 0.09 0.00 0.00 0.00 0.00 16 1 -0.25 -0.43 -0.43 0.05 0.08 0.08 0.00 0.00 0.00 17 6 0.01 0.00 0.01 0.06 0.02 0.05 0.00 0.00 0.00 18 1 -0.03 -0.07 -0.06 -0.20 -0.45 -0.40 0.00 0.00 0.00 19 1 -0.10 0.04 -0.05 -0.60 0.25 -0.27 0.02 -0.01 0.01 49 50 51 A A A Frequencies -- 2772.8101 2781.0214 2789.7039 Red. masses -- 1.0820 1.0554 1.0549 Frc consts -- 4.9012 4.8093 4.8368 IR Inten -- 157.4838 169.4546 124.3020 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.07 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.02 0.04 0.04 0.01 0.02 0.02 -0.01 -0.01 -0.01 6 1 -0.02 -0.04 -0.04 0.00 0.01 0.01 0.02 0.03 0.03 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.13 0.85 -0.17 0.01 0.06 -0.01 -0.01 -0.07 0.01 11 1 -0.13 0.07 -0.42 -0.01 0.00 -0.03 0.02 -0.01 0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.00 0.00 -0.05 0.00 -0.03 0.02 0.00 0.02 15 1 -0.05 0.06 0.00 0.37 -0.47 -0.04 -0.19 0.24 0.02 16 1 -0.02 -0.05 -0.05 0.21 0.46 0.42 -0.10 -0.22 -0.20 17 6 0.00 0.00 0.00 0.01 -0.03 -0.01 0.02 -0.05 -0.01 18 1 0.01 0.02 0.02 0.12 0.22 0.21 0.24 0.44 0.42 19 1 -0.03 0.01 -0.02 -0.25 0.09 -0.12 -0.52 0.18 -0.25 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 16 and mass 31.97207 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.874521610.601331861.65091 X 0.99512 -0.07526 0.06384 Y 0.07193 0.99600 0.05293 Z -0.06757 -0.04808 0.99656 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06513 0.05378 0.04653 Rotational constants (GHZ): 1.35708 1.12054 0.96943 Zero-point vibrational energy 353114.1 (Joules/Mol) 84.39630 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.18 160.05 255.51 326.05 422.05 (Kelvin) 435.64 497.06 523.37 564.68 640.96 677.24 737.08 808.62 884.22 889.58 907.68 1004.25 1080.95 1181.82 1205.00 1243.81 1341.05 1365.16 1391.23 1481.34 1490.12 1499.16 1526.19 1545.08 1570.79 1609.01 1648.76 1719.93 1724.47 1762.85 1810.00 1886.76 1888.66 1914.26 1943.52 2499.32 2576.51 2594.59 3892.81 3914.18 3918.85 3927.05 3967.70 3989.45 4001.26 4013.76 Zero-point correction= 0.134494 (Hartree/Particle) Thermal correction to Energy= 0.144086 Thermal correction to Enthalpy= 0.145030 Thermal correction to Gibbs Free Energy= 0.099667 Sum of electronic and zero-point Energies= 0.102135 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067308 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.415 37.973 95.475 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.012 24.442 Vibration 1 0.596 1.975 4.603 Vibration 2 0.607 1.940 3.247 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.800 1.906 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.401 Vibration 7 0.724 1.584 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143366D-45 -45.843554 -105.558683 Total V=0 0.104542D+17 16.019291 36.885780 Vib (Bot) 0.234281D-59 -59.630263 -137.303754 Vib (Bot) 1 0.370746D+01 0.569077 1.310347 Vib (Bot) 2 0.184072D+01 0.264989 0.610159 Vib (Bot) 3 0.113193D+01 0.053821 0.123927 Vib (Bot) 4 0.870394D+00 -0.060284 -0.138809 Vib (Bot) 5 0.650723D+00 -0.186604 -0.429671 Vib (Bot) 6 0.627101D+00 -0.202663 -0.466648 Vib (Bot) 7 0.535611D+00 -0.271151 -0.624348 Vib (Bot) 8 0.502616D+00 -0.298764 -0.687929 Vib (Bot) 9 0.456621D+00 -0.340444 -0.783902 Vib (Bot) 10 0.386342D+00 -0.413028 -0.951031 Vib (Bot) 11 0.358131D+00 -0.445958 -1.026855 Vib (Bot) 12 0.317296D+00 -0.498536 -1.147920 Vib (Bot) 13 0.276000D+00 -0.559090 -1.287353 Vib (Bot) 14 0.239320D+00 -0.621021 -1.429953 Vib (Bot) 15 0.236953D+00 -0.625337 -1.439892 Vib (V=0) 0.170837D+03 2.232582 5.140709 Vib (V=0) 1 0.424102D+01 0.627471 1.444805 Vib (V=0) 2 0.240742D+01 0.381552 0.878557 Vib (V=0) 3 0.173745D+01 0.239911 0.552417 Vib (V=0) 4 0.150379D+01 0.177186 0.407986 Vib (V=0) 5 0.132063D+01 0.120783 0.278112 Vib (V=0) 6 0.130203D+01 0.114622 0.263926 Vib (V=0) 7 0.123272D+01 0.090864 0.209223 Vib (V=0) 8 0.120896D+01 0.082412 0.189760 Vib (V=0) 9 0.117713D+01 0.070824 0.163078 Vib (V=0) 10 0.113187D+01 0.053797 0.123872 Vib (V=0) 11 0.111503D+01 0.047285 0.108879 Vib (V=0) 12 0.109218D+01 0.038294 0.088175 Vib (V=0) 13 0.107112D+01 0.029837 0.068703 Vib (V=0) 14 0.105432D+01 0.022974 0.052899 Vib (V=0) 15 0.105331D+01 0.022554 0.051933 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.714817D+06 5.854195 13.479782 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043793 0.000048725 0.000086599 2 6 -0.000001997 -0.000100903 -0.000057285 3 6 0.000018847 0.000054508 0.000043947 4 6 -0.000016600 -0.000061012 -0.000073900 5 1 -0.000021793 -0.000019114 0.000008528 6 1 -0.000003772 0.000032783 0.000019756 7 8 -0.000080213 -0.000119165 -0.000051451 8 16 0.000004582 0.000174444 0.000031256 9 8 0.000058873 -0.000027583 0.000019791 10 1 0.000025155 0.000031107 -0.000008991 11 1 -0.000032473 -0.000004724 -0.000017899 12 6 -0.000031225 -0.000017453 -0.000008802 13 6 -0.000001992 0.000043019 0.000003764 14 6 0.000020095 -0.000012955 0.000038450 15 1 0.000004782 0.000001846 -0.000017788 16 1 -0.000002279 0.000009061 -0.000008688 17 6 0.000035528 -0.000037891 -0.000025431 18 1 -0.000014077 0.000001909 0.000004250 19 1 -0.000005234 0.000003398 0.000013895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174444 RMS 0.000044790 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 --- 0.00051 0.00380 0.00668 0.00880 0.01126 Eigenvalues --- 0.01177 0.01284 0.01629 0.01852 0.03189 Eigenvalues --- 0.04235 0.04356 0.04695 0.04737 0.05066 Eigenvalues --- 0.05975 0.06460 0.06667 0.08386 0.09042 Eigenvalues --- 0.09917 0.10368 0.11212 0.11664 0.13905 Eigenvalues --- 0.14305 0.17154 0.18424 0.19834 0.21470 Eigenvalues --- 0.24722 0.28682 0.31893 0.32837 0.35692 Eigenvalues --- 0.38371 0.44355 0.49191 0.56274 0.58712 Eigenvalues --- 0.59347 0.61968 0.62188 0.70343 0.72114 Eigenvalues --- 0.76687 0.78572 0.95750 1.42973 1.50510 Eigenvalues --- 1.52187 Angle between quadratic step and forces= 74.92 degrees. Linear search not attempted -- first point. TrRot= 0.000128 -0.000059 0.000001 -0.000026 -0.000023 -0.000026 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.66206 0.00004 0.00000 0.00013 0.00008 0.66215 Y1 -1.86454 0.00005 0.00000 0.00038 0.00028 -1.86426 Z1 3.21985 0.00009 0.00000 0.00008 0.00010 3.21995 X2 0.86620 0.00000 0.00000 -0.00028 -0.00016 0.86604 Y2 0.75815 -0.00010 0.00000 0.00014 0.00003 0.75819 Z2 2.20078 -0.00006 0.00000 -0.00051 -0.00049 2.20029 X3 -0.86649 0.00002 0.00000 -0.00043 -0.00042 -0.86691 Y3 -2.65415 0.00005 0.00000 0.00007 0.00006 -2.65410 Z3 -0.99899 0.00004 0.00000 0.00020 0.00018 -0.99882 X4 -0.26185 -0.00002 0.00000 0.00096 0.00086 -0.26099 Y4 -3.61200 -0.00006 0.00000 0.00006 0.00002 -3.61198 Z4 1.62926 -0.00007 0.00000 -0.00020 -0.00020 1.62906 X5 -1.54566 -0.00002 0.00000 -0.00130 -0.00134 -1.54700 Y5 -4.12049 -0.00002 0.00000 -0.00046 -0.00044 -4.12093 Z5 -2.33144 0.00001 0.00000 0.00104 0.00101 -2.33043 X6 1.60132 0.00000 0.00000 -0.00065 -0.00049 1.60083 Y6 2.14701 0.00003 0.00000 0.00073 0.00058 2.14759 Z6 3.57417 0.00002 0.00000 -0.00061 -0.00057 3.57360 X7 1.49354 -0.00008 0.00000 -0.00150 -0.00142 1.49212 Y7 -1.84481 -0.00012 0.00000 0.00044 0.00030 -1.84452 Z7 -2.10506 -0.00005 0.00000 -0.00128 -0.00124 -2.10630 X8 3.07947 0.00000 0.00000 0.00018 0.00035 3.07982 Y8 0.48945 0.00017 0.00000 -0.00038 -0.00060 0.48885 Z8 -0.56359 0.00003 0.00000 0.00023 0.00031 -0.56329 X9 2.94143 0.00006 0.00000 0.00425 0.00457 2.94600 Y9 2.86759 -0.00003 0.00000 -0.00006 -0.00028 2.86731 Z9 -1.94049 0.00002 0.00000 0.00075 0.00081 -1.93968 X10 -0.55152 0.00003 0.00000 0.00262 0.00241 -0.54911 Y10 -5.58611 0.00003 0.00000 -0.00012 -0.00015 -5.58626 Z10 2.05420 -0.00001 0.00000 -0.00048 -0.00049 2.05371 X11 1.24546 -0.00003 0.00000 -0.00078 -0.00089 1.24457 Y11 -2.21588 0.00000 0.00000 0.00060 0.00048 -2.21540 Z11 5.15002 -0.00002 0.00000 0.00026 0.00029 5.15032 X12 -2.59931 -0.00003 0.00000 -0.00077 -0.00065 -2.59996 Y12 -0.35854 -0.00002 0.00000 -0.00025 -0.00017 -0.35871 Z12 -0.77287 -0.00001 0.00000 0.00032 0.00026 -0.77261 X13 -1.61040 0.00000 0.00000 -0.00045 -0.00026 -1.61066 Y13 1.55209 0.00004 0.00000 0.00002 0.00005 1.55213 Z13 1.02708 0.00000 0.00000 -0.00018 -0.00022 1.02686 X14 -4.74164 0.00002 0.00000 -0.00065 -0.00048 -4.74212 Y14 -0.16592 -0.00001 0.00000 -0.00026 -0.00007 -0.16599 Z14 -2.08514 0.00004 0.00000 0.00021 0.00010 -2.08504 X15 -5.99542 0.00000 0.00000 -0.00032 -0.00007 -5.99549 Y15 1.44466 0.00000 0.00000 0.00006 0.00032 1.44498 Z15 -1.96227 -0.00002 0.00000 -0.00063 -0.00077 -1.96304 X16 -5.39458 0.00000 0.00000 -0.00075 -0.00063 -5.39521 Y16 -1.58988 0.00001 0.00000 -0.00027 -0.00004 -1.58992 Z16 -3.39639 -0.00001 0.00000 0.00026 0.00013 -3.39625 X17 -2.72722 0.00004 0.00000 -0.00058 -0.00029 -2.72751 Y17 3.75001 -0.00004 0.00000 -0.00018 -0.00009 3.74992 Z17 1.56511 -0.00003 0.00000 0.00007 0.00001 1.56512 X18 -1.95921 -0.00001 0.00000 -0.00076 -0.00043 -1.95963 Y18 5.11718 0.00000 0.00000 -0.00003 0.00002 5.11720 Z18 2.87103 0.00000 0.00000 0.00002 -0.00002 2.87101 X19 -4.47978 -0.00001 0.00000 -0.00110 -0.00076 -4.48053 Y19 4.35948 0.00000 0.00000 -0.00048 -0.00030 4.35918 Z19 0.71212 0.00001 0.00000 0.00090 0.00080 0.71292 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.004570 0.001800 NO RMS Displacement 0.000857 0.001200 YES Predicted change in Energy=-2.885897D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-287|Freq|RPM6|ZDO|C8H8O2S1|DY815|26-Feb-201 8|0||# freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop= full||Title Card Required||0,1|C,0.350349,-0.986674,1.703873|C,0.45837 4,0.401198,1.164603|C,-0.458528,-1.404518,-0.528645|C,-0.138563,-1.911 386,0.862168|H,-0.81793,-2.180468,-1.233744|H,0.847384,1.136148,1.8913 7|O,0.790348,-0.976234,-1.113948|S,1.629586,0.259007,-0.298241|O,1.556 536,1.517461,-1.026863|H,-0.29185,-2.956043,1.087037|H,0.659069,-1.172 592,2.725275|C,-1.375498,-0.18973,-0.408986|C,-0.852186,0.82133,0.5435 06|C,-2.509168,-0.087801,-1.10341|H,-3.172641,0.764482,-1.038386|H,-2. 854688,-0.841329,-1.79729|C,-1.443184,1.984421,0.828219|H,-1.036767,2. 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 23:43:18 2018.