Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5424. 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 02-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\exo_DA_xyelene_02.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=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=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ----------------- exo_DA_xyelene_02 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.08359 0.20124 0. C -0.20328 1.12683 0.44959 C 1.04168 0.74464 1.10671 C 1.3422 -0.67729 1.23916 C 0.36109 -1.62595 0.71736 C -0.79198 -1.21 0.14166 H 2.79432 1.5215 2.12642 H -2.02054 0.48282 -0.47525 H -0.40052 2.19438 0.34506 C 1.97013 1.6947 1.44409 C 2.54378 -1.12489 1.71687 H 0.58952 -2.68515 0.82872 H -1.53118 -1.9192 -0.23126 H 2.8016 -2.17615 1.73669 O 3.38642 1.11588 0.03912 H 1.86078 2.73426 1.15782 H 3.1594 -0.54949 2.40047 S 3.92561 -0.22977 -0.02936 O 5.19661 -0.71252 0.4069 Add virtual bond connecting atoms O15 and H7 Dist= 4.17D+00. Add virtual bond connecting atoms O15 and C10 Dist= 3.93D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4587 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3706 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4611 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3683 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3543 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0839 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.2073 calculate D2E/DX2 analytically ! ! R15 R(10,15) 2.0772 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0838 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0826 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0851 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.4513 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1828 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8775 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.9396 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.688 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3091 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9998 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.1593 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4929 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.9017 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5124 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.0892 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.1286 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.609 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0027 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3786 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8244 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6462 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.5294 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 124.0067 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 95.8675 calculate D2E/DX2 analytically ! ! A21 A(3,10,16) 122.1093 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 113.345 calculate D2E/DX2 analytically ! ! A23 A(15,10,16) 99.0567 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 122.2193 calculate D2E/DX2 analytically ! ! A25 A(4,11,17) 123.0038 calculate D2E/DX2 analytically ! ! A26 A(14,11,17) 111.6103 calculate D2E/DX2 analytically ! ! A27 A(7,15,18) 108.3409 calculate D2E/DX2 analytically ! ! A28 A(10,15,18) 122.9288 calculate D2E/DX2 analytically ! ! A29 A(15,18,19) 129.0337 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1717 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.4956 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.9441 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.3886 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2769 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7716 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.6118 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3397 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.6928 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 174.0969 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -178.947 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.5429 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8058 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.2293 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -173.1774 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.8576 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 165.1993 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -110.3693 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,16) -5.8145 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -22.6067 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 61.8247 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,16) 166.3795 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.5767 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.4578 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -174.7341 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 6.3848 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -174.6294 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,17) 27.1826 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -0.7467 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,17) -158.9347 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1539 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.8965 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.9862 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.0642 calculate D2E/DX2 analytically ! ! D35 D(3,10,15,18) -56.7133 calculate D2E/DX2 analytically ! ! D36 D(16,10,15,18) 179.4063 calculate D2E/DX2 analytically ! ! D37 D(7,15,18,19) -75.3732 calculate D2E/DX2 analytically ! ! D38 D(10,15,18,19) -103.4933 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.083591 0.201238 0.000000 2 6 0 -0.203283 1.126834 0.449593 3 6 0 1.041676 0.744645 1.106711 4 6 0 1.342198 -0.677286 1.239158 5 6 0 0.361089 -1.625953 0.717364 6 6 0 -0.791980 -1.209997 0.141660 7 1 0 2.794324 1.521496 2.126423 8 1 0 -2.020541 0.482817 -0.475250 9 1 0 -0.400524 2.194383 0.345060 10 6 0 1.970126 1.694702 1.444087 11 6 0 2.543780 -1.124889 1.716874 12 1 0 0.589522 -2.685147 0.828723 13 1 0 -1.531179 -1.919198 -0.231263 14 1 0 2.801598 -2.176150 1.736692 15 8 0 3.386422 1.115882 0.039116 16 1 0 1.860785 2.734262 1.157817 17 1 0 3.159402 -0.549490 2.400467 18 16 0 3.925607 -0.229773 -0.029357 19 8 0 5.196612 -0.712518 0.406900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354180 0.000000 3 C 2.457003 1.458697 0.000000 4 C 2.862128 2.503352 1.459363 0.000000 5 C 2.437282 2.822774 2.496903 1.461101 0.000000 6 C 1.447995 2.429437 2.848551 2.458252 1.354261 7 H 4.615515 3.457334 2.171424 2.780386 4.220487 8 H 1.087669 2.138345 3.456635 3.948803 3.397264 9 H 2.135011 1.090638 2.182154 3.476057 3.913264 10 C 3.693374 2.456664 1.370566 2.462238 3.760835 11 C 4.226594 3.771288 2.474625 1.368342 2.452392 12 H 3.437632 3.911966 3.470618 2.183228 1.089254 13 H 2.179465 3.391929 3.937742 3.458436 2.136951 14 H 4.874707 4.647111 3.467743 2.150345 2.701450 15 O 4.562797 3.613114 2.602961 2.972272 4.138879 16 H 4.052912 2.710310 2.152238 3.451696 4.631907 17 H 4.932426 4.233629 2.798812 2.160370 3.438337 18 S 5.027793 4.372357 3.249184 2.912628 3.900347 19 O 6.359361 5.704727 4.458312 3.943400 4.930825 6 7 8 9 10 6 C 0.000000 7 H 4.925638 0.000000 8 H 2.180724 5.570500 0.000000 9 H 3.432843 3.719285 2.495359 0.000000 10 C 4.214596 1.083921 4.591072 2.660361 0.000000 11 C 3.689964 2.689582 5.312546 4.644175 2.890257 12 H 2.134636 4.923517 4.306829 5.002393 4.633338 13 H 1.090162 6.008912 2.463470 4.304890 5.303415 14 H 4.048627 3.718135 5.934291 5.593906 3.969945 15 O 4.783228 2.207250 5.468143 3.949395 2.077227 16 H 4.860752 1.811213 4.774997 2.462836 1.083785 17 H 4.599119 2.120698 6.013918 4.942328 2.713934 18 S 4.821381 2.999022 6.005271 4.973141 3.114249 19 O 6.015070 3.703859 7.368467 6.307284 4.157004 11 12 13 14 15 11 C 0.000000 12 H 2.653741 0.000000 13 H 4.586006 2.491510 0.000000 14 H 1.082596 2.444742 4.765692 0.000000 15 O 2.923349 4.784762 5.785120 3.749835 0.000000 16 H 3.958797 5.576236 5.923652 5.033128 2.489621 17 H 1.085069 3.692654 5.550103 1.792943 2.898445 18 S 2.400000 4.230204 5.715893 2.858446 1.451274 19 O 2.987239 5.029361 6.864874 3.105907 2.599058 16 17 18 19 16 H 0.000000 17 H 3.743475 0.000000 18 S 3.802417 2.567749 0.000000 19 O 4.855091 2.855016 1.427871 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 -3.010276 0.278275 -0.600738 2 6 0 -2.129855 1.200677 -0.144845 3 6 0 -0.888325 0.813918 0.516076 4 6 0 -0.591281 -0.609028 0.645428 5 6 0 -1.572261 -1.554074 0.116863 6 6 0 -2.722157 -1.133985 -0.462177 7 1 0 0.861840 1.584042 1.545112 8 1 0 -3.944734 0.563235 -1.078869 9 1 0 -2.324466 2.268944 -0.246940 10 6 0 0.040735 1.761019 0.860020 11 6 0 0.607453 -1.060570 1.126578 12 1 0 -1.346469 -2.614072 0.225934 13 1 0 -3.461328 -1.840518 -0.840184 14 1 0 0.863011 -2.112421 1.144251 15 8 0 1.461430 1.183482 -0.541032 16 1 0 -0.065308 2.801661 0.576456 17 1 0 1.221529 -0.488516 1.814356 18 16 0 1.998096 -0.163082 -0.611417 19 8 0 3.266345 -0.649786 -0.171554 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0010787 0.6866411 0.5897369 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.688597800555 0.525863855767 -1.135229599333 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 -4.024843489711 2.268949815885 -0.273716829379 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.678691549852 1.538081556252 0.975242681716 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.117359206162 -1.150896063581 1.219682444459 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 -2.971143589667 -2.936774893292 0.220839550074 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.144131249297 -2.142920548115 -0.873388436050 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 1.628641343713 2.993404665570 2.919837580364 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 -7.454467362042 1.064360038571 -2.038766263436 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -4.392603494285 4.287682959007 -0.466648996683 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 C10 Shell 10 SP 6 bf 28 - 31 0.076978090597 3.327843286482 1.625202186146 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 C11 Shell 11 SP 6 bf 32 - 35 1.147919954979 -2.004187245272 2.128924733544 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 36 - 36 -2.544458402187 -4.939880358429 0.426954120744 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 37 - 37 -6.540961513142 -3.478075516992 -1.587717913211 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 H14 Shell 14 S 6 bf 38 - 38 1.630854753373 -3.991898023864 2.162321018219 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 O15 Shell 15 SP 6 bf 39 - 42 2.761702362320 2.236456097130 -1.022402944883 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 H16 Shell 16 S 6 bf 43 - 43 -0.123413643931 5.294371748847 1.089343130995 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 H17 Shell 17 S 6 bf 44 - 44 2.308355833412 -0.923160562176 3.428635831825 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 S18 Shell 18 SPD 6 bf 45 - 53 3.775854015291 -0.308179695957 -1.155409969324 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 O19 Shell 19 SP 6 bf 54 - 57 6.172497797484 -1.227917147127 -0.324189478455 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 336.9520390572 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) = -0.363475217046E-02 A.U. after 22 cycles NFock= 21 Conv=0.80D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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= 57 RMS=1.41D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=6.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.68D-05 Max=2.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.30D-06 Max=9.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.09D-07 Max=4.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.35D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.94D-08 Max=2.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.05D-09 Max=4.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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 -- -1.17014 -1.10099 -1.08289 -1.01729 -0.99182 Alpha occ. eigenvalues -- -0.90455 -0.84710 -0.77497 -0.74720 -0.71710 Alpha occ. eigenvalues -- -0.63554 -0.61239 -0.59298 -0.56136 -0.54538 Alpha occ. eigenvalues -- -0.54023 -0.53051 -0.51915 -0.51211 -0.49654 Alpha occ. eigenvalues -- -0.48161 -0.45656 -0.44401 -0.43538 -0.42873 Alpha occ. eigenvalues -- -0.40030 -0.38033 -0.34463 -0.31269 Alpha virt. eigenvalues -- -0.03723 -0.01461 0.02234 0.03134 0.04035 Alpha virt. eigenvalues -- 0.08936 0.10062 0.13978 0.14116 0.15712 Alpha virt. eigenvalues -- 0.16659 0.18125 0.18703 0.19098 0.20446 Alpha virt. eigenvalues -- 0.20701 0.21094 0.21211 0.21354 0.22082 Alpha virt. eigenvalues -- 0.22215 0.22360 0.23557 0.27867 0.28824 Alpha virt. eigenvalues -- 0.29386 0.29940 0.33059 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17014 -1.10099 -1.08289 -1.01729 -0.99182 1 1 C 1S 0.00580 0.27695 -0.17351 0.35909 0.19253 2 1PX 0.00411 0.09783 -0.05137 0.03794 0.05242 3 1PY -0.00074 -0.01969 0.01503 -0.06002 0.13244 4 1PZ 0.00177 0.04967 -0.02679 0.01943 0.02770 5 2 C 1S 0.01049 0.30545 -0.16079 0.12880 0.39103 6 1PX 0.00634 0.03440 0.00454 -0.14097 0.02629 7 1PY -0.00430 -0.09959 0.05746 -0.09056 0.00520 8 1PZ 0.00227 0.01644 0.00026 -0.07108 0.01361 9 3 C 1S 0.04201 0.37920 -0.11870 -0.29559 0.28063 10 1PX 0.01925 -0.01231 0.05121 -0.17183 -0.04831 11 1PY -0.01074 -0.05771 0.03036 -0.02654 0.20585 12 1PZ 0.00182 -0.02298 0.01648 -0.07479 -0.03489 13 4 C 1S 0.06100 0.38104 -0.13056 -0.27501 -0.31777 14 1PX 0.02711 -0.04019 0.04996 -0.15099 -0.04216 15 1PY 0.00707 0.04316 0.00207 -0.06944 0.19315 16 1PZ -0.00128 -0.03257 0.01865 -0.06692 -0.00751 17 5 C 1S 0.01807 0.30694 -0.16649 0.15044 -0.36946 18 1PX 0.00923 -0.00795 0.02392 -0.16293 -0.04559 19 1PY 0.00776 0.10985 -0.05187 0.01547 -0.01286 20 1PZ 0.00307 -0.00379 0.00993 -0.08126 -0.02264 21 6 C 1S 0.00694 0.28289 -0.17803 0.37609 -0.15011 22 1PX 0.00468 0.08091 -0.04134 0.01530 -0.09504 23 1PY 0.00196 0.06202 -0.03607 0.06302 0.10132 24 1PZ 0.00204 0.04108 -0.02166 0.00828 -0.04719 25 7 H 1S 0.02835 0.07801 0.01005 -0.15479 0.09150 26 8 H 1S 0.00092 0.07867 -0.05287 0.13663 0.07743 27 9 H 1S 0.00291 0.09498 -0.04865 0.02842 0.18030 28 10 C 1S 0.03507 0.19977 -0.01254 -0.35114 0.30042 29 1PX 0.00724 -0.05471 0.03978 0.04845 -0.09000 30 1PY -0.02213 -0.07937 0.00634 0.08871 -0.01737 31 1PZ -0.00379 -0.02847 -0.00385 0.00544 -0.03726 32 11 C 1S 0.08271 0.17606 -0.04277 -0.30162 -0.30660 33 1PX 0.01383 -0.09109 0.02587 0.07357 0.10392 34 1PY 0.02554 0.04570 0.00438 -0.06545 0.01354 35 1PZ -0.02486 -0.03673 0.00767 0.02067 0.04201 36 12 H 1S 0.00693 0.09384 -0.05130 0.03888 -0.17017 37 13 H 1S 0.00122 0.08151 -0.05503 0.14521 -0.06135 38 14 H 1S 0.03008 0.05399 -0.02212 -0.10107 -0.13764 39 15 O 1S 0.40897 0.20798 0.57958 0.13574 0.03108 40 1PX 0.10881 -0.01453 0.05128 0.06346 -0.01810 41 1PY -0.21533 -0.05673 -0.17118 -0.04717 0.01492 42 1PZ 0.01217 0.01412 -0.01206 -0.04689 0.01624 43 16 H 1S 0.00804 0.06677 -0.00469 -0.12299 0.14124 44 17 H 1S 0.04970 0.06363 -0.01076 -0.13648 -0.09388 45 18 S 1S 0.62431 -0.02853 0.03869 0.03311 -0.00788 46 1PX 0.15123 -0.16836 -0.28197 0.00760 0.03548 47 1PY 0.12740 0.11392 0.31415 0.08254 0.01701 48 1PZ 0.11831 -0.01263 -0.05545 -0.04374 -0.01284 49 1D 0 -0.05547 0.00210 -0.01124 -0.01041 -0.00274 50 1D+1 0.02946 -0.01754 -0.02724 0.00279 0.00426 51 1D-1 -0.00990 0.00781 0.01483 0.00029 0.00193 52 1D+2 0.00505 -0.02836 -0.07063 -0.01643 0.00305 53 1D-2 -0.07636 0.00479 -0.00865 -0.00996 -0.00556 54 19 O 1S 0.47542 -0.26602 -0.48896 -0.03274 0.04562 55 1PX -0.23457 0.07911 0.13392 0.00979 -0.00333 56 1PY 0.11784 -0.02625 -0.02550 0.01108 0.00893 57 1PZ -0.06887 0.03465 0.05074 -0.00882 -0.00815 6 7 8 9 10 O O O O O Eigenvalues -- -0.90455 -0.84710 -0.77497 -0.74720 -0.71710 1 1 C 1S -0.25262 0.31143 0.09536 -0.15675 0.19588 2 1PX -0.03555 -0.12799 -0.06135 0.05258 -0.07756 3 1PY -0.20943 -0.13574 -0.22849 -0.06199 0.10881 4 1PZ -0.02016 -0.06811 -0.03138 0.02710 -0.04060 5 2 C 1S -0.29705 -0.17272 -0.28149 0.07912 -0.11200 6 1PX 0.14296 -0.15830 0.06948 0.14297 -0.20116 7 1PY 0.04916 -0.02296 -0.18790 0.05931 -0.06579 8 1PZ 0.07103 -0.08604 0.03828 0.07748 -0.10581 9 3 C 1S 0.10479 -0.20131 0.22847 0.12725 -0.16295 10 1PX 0.14497 0.18411 0.10103 -0.08272 0.12853 11 1PY 0.13468 0.11034 -0.28287 0.08627 -0.06270 12 1PZ 0.06346 0.08560 0.05992 -0.03300 0.07016 13 4 C 1S -0.15464 -0.16144 0.19940 -0.15632 0.13758 14 1PX -0.14721 0.23860 -0.02239 0.05265 -0.10741 15 1PY 0.04446 -0.03321 0.31933 0.08447 -0.11342 16 1PZ -0.06367 0.10977 0.00093 0.00287 -0.07688 17 5 C 1S 0.26789 -0.21068 -0.29620 -0.04141 0.12985 18 1PX -0.17907 -0.11592 -0.02644 -0.15364 0.20063 19 1PY -0.03290 -0.05111 0.20094 -0.04812 0.03860 20 1PZ -0.08955 -0.06370 -0.00865 -0.08573 0.09885 21 6 C 1S 0.31027 0.26285 0.10638 0.13671 -0.19808 22 1PX 0.08483 -0.18471 -0.14575 -0.00119 0.05179 23 1PY -0.16099 0.08977 0.16945 -0.11250 0.13166 24 1PZ 0.04206 -0.09523 -0.07165 -0.00370 0.02576 25 7 H 1S 0.16115 0.18921 -0.07623 -0.10579 0.17678 26 8 H 1S -0.12165 0.20008 0.04778 -0.11492 0.15858 27 9 H 1S -0.12320 -0.06754 -0.24857 0.05104 -0.06280 28 10 C 1S 0.37771 0.26353 -0.15607 -0.10094 0.21600 29 1PX -0.01605 0.09916 -0.03268 -0.13764 0.12091 30 1PY 0.00025 0.03992 -0.18368 -0.05577 0.09609 31 1PZ -0.00107 0.05438 0.00264 -0.01470 0.09882 32 11 C 1S -0.32630 0.32904 -0.16736 0.09990 -0.24411 33 1PX 0.04038 0.08852 -0.07400 0.15472 -0.12429 34 1PY -0.00055 0.01007 0.15612 0.00427 0.02908 35 1PZ 0.01231 0.05390 -0.03238 0.01841 -0.11710 36 12 H 1S 0.11151 -0.08111 -0.25494 -0.01492 0.06732 37 13 H 1S 0.15666 0.17641 0.05677 0.10693 -0.17056 38 14 H 1S -0.14384 0.15859 -0.17707 0.06826 -0.15226 39 15 O 1S 0.04878 -0.03890 -0.04414 -0.42611 -0.28304 40 1PX -0.03258 -0.04649 0.01025 0.09226 0.05189 41 1PY 0.03574 0.02051 -0.04002 -0.25324 -0.14774 42 1PZ 0.03321 0.06628 -0.02079 -0.04297 0.01764 43 16 H 1S 0.17333 0.12896 -0.17699 -0.07275 0.13556 44 17 H 1S -0.12814 0.21038 -0.07436 0.10447 -0.18275 45 18 S 1S -0.03555 0.01016 0.01637 0.42892 0.29786 46 1PX 0.03994 -0.04085 0.00200 -0.07105 -0.00411 47 1PY 0.01644 -0.04454 0.01423 -0.03679 -0.00597 48 1PZ -0.01495 0.06279 -0.02021 -0.00575 -0.04078 49 1D 0 -0.00276 0.01038 -0.00318 0.00807 0.00030 50 1D+1 0.00446 -0.00645 0.00071 -0.00629 -0.00159 51 1D-1 0.00374 0.00231 0.00024 -0.00294 0.00590 52 1D+2 0.00526 0.00496 0.00145 -0.00786 0.00297 53 1D-2 -0.00530 0.00826 -0.00383 0.00754 0.00249 54 19 O 1S 0.06292 -0.03770 0.00001 -0.42518 -0.27941 55 1PX 0.00654 -0.01440 0.00127 -0.19963 -0.14836 56 1PY 0.00752 -0.01178 0.00745 0.05668 0.06579 57 1PZ -0.00828 0.02367 -0.01138 -0.05286 -0.07415 11 12 13 14 15 O O O O O Eigenvalues -- -0.63554 -0.61239 -0.59298 -0.56136 -0.54538 1 1 C 1S -0.04170 -0.02457 0.19213 0.01118 -0.01091 2 1PX 0.32554 0.00645 -0.13822 0.00217 -0.10792 3 1PY -0.04528 0.31641 0.03977 0.03398 0.04317 4 1PZ 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31 1PZ 0.92161 32 11 C 1S 1.12818 33 1PX 1.08609 34 1PY 1.17194 35 1PZ 1.15190 36 12 H 1S 0.84004 37 13 H 1S 0.85889 38 14 H 1S 0.82463 39 15 O 1S 1.88394 40 1PX 1.61607 41 1PY 1.50780 42 1PZ 1.62504 43 16 H 1S 0.85249 44 17 H 1S 0.82314 45 18 S 1S 1.88325 46 1PX 0.80241 47 1PY 0.82947 48 1PZ 0.81571 49 1D 0 0.07331 50 1D+1 0.05335 51 1D-1 0.04778 52 1D+2 0.09626 53 1D-2 0.20545 54 19 O 1S 1.87528 55 1PX 1.49477 56 1PY 1.62350 57 1PZ 1.63298 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.219283 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.072535 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.137646 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.800152 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.257006 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058600 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846033 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856762 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.095947 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.538109 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840038 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858888 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824625 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.632850 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852490 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.823142 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.806982 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.626536 Mulliken charges: 1 1 C -0.219283 2 C -0.072535 3 C -0.137646 4 C 0.199848 5 C -0.257006 6 C -0.058600 7 H 0.147623 8 H 0.153967 9 H 0.143238 10 C -0.095947 11 C -0.538109 12 H 0.159962 13 H 0.141112 14 H 0.175375 15 O -0.632850 16 H 0.147510 17 H 0.176858 18 S 1.193018 19 O -0.626536 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.065316 2 C 0.070703 3 C -0.137646 4 C 0.199848 5 C -0.097043 6 C 0.082512 10 C 0.199187 11 C -0.185877 15 O -0.632850 18 S 1.193018 19 O -0.626536 APT charges: 1 1 C -0.219283 2 C -0.072535 3 C -0.137646 4 C 0.199848 5 C -0.257006 6 C -0.058600 7 H 0.147623 8 H 0.153967 9 H 0.143238 10 C -0.095947 11 C -0.538109 12 H 0.159962 13 H 0.141112 14 H 0.175375 15 O -0.632850 16 H 0.147510 17 H 0.176858 18 S 1.193018 19 O -0.626536 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.065316 2 C 0.070703 3 C -0.137646 4 C 0.199848 5 C -0.097043 6 C 0.082512 10 C 0.199187 11 C -0.185877 15 O -0.632850 18 S 1.193018 19 O -0.626536 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6343 Y= 0.5685 Z= -0.4969 Tot= 2.7404 N-N= 3.369520390572D+02 E-N=-6.024422967925D+02 KE=-3.430010735338D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170139 -0.901651 2 O -1.100986 -1.071895 3 O -1.082892 -0.901167 4 O -1.017287 -1.015461 5 O -0.991818 -1.003817 6 O -0.904553 -0.908764 7 O -0.847100 -0.859459 8 O -0.774968 -0.777222 9 O -0.747201 -0.653148 10 O -0.717095 -0.685865 11 O -0.635544 -0.621552 12 O -0.612389 -0.578085 13 O -0.592980 -0.609849 14 O -0.561364 -0.449186 15 O -0.545383 -0.406649 16 O -0.540235 -0.432210 17 O -0.530506 -0.525485 18 O -0.519150 -0.432351 19 O -0.512108 -0.530573 20 O -0.496539 -0.471398 21 O -0.481610 -0.447618 22 O -0.456561 -0.441385 23 O -0.444007 -0.331444 24 O -0.435382 -0.432173 25 O -0.428728 -0.283247 26 O -0.400300 -0.387626 27 O -0.380327 -0.366836 28 O -0.344629 -0.283171 29 O -0.312691 -0.340765 30 V -0.037227 -0.291396 31 V -0.014609 -0.169986 32 V 0.022344 -0.147613 33 V 0.031343 -0.248975 34 V 0.040350 -0.206836 35 V 0.089359 -0.199050 36 V 0.100616 -0.075073 37 V 0.139777 -0.214472 38 V 0.141164 -0.210447 39 V 0.157118 -0.225478 40 V 0.166588 -0.197005 41 V 0.181249 -0.216182 42 V 0.187026 -0.207748 43 V 0.190979 -0.215600 44 V 0.204456 -0.216526 45 V 0.207010 -0.238425 46 V 0.210936 -0.243264 47 V 0.212106 -0.257833 48 V 0.213544 -0.237132 49 V 0.220817 -0.222642 50 V 0.222150 -0.211847 51 V 0.223601 -0.223724 52 V 0.235566 -0.255814 53 V 0.278670 -0.062578 54 V 0.288243 -0.119434 55 V 0.293856 -0.095302 56 V 0.299397 -0.102341 57 V 0.330592 -0.035680 Total kinetic energy from orbitals=-3.430010735338D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.630 -15.283 106.116 20.275 -1.787 37.796 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175388 0.000870292 0.000055853 2 6 -0.000658471 -0.000145974 -0.000503558 3 6 0.001846568 0.002355285 0.000193277 4 6 0.000105641 -0.001668772 0.001467565 5 6 -0.001543942 -0.000341514 -0.001507603 6 6 0.000562406 -0.000860906 0.000211424 7 1 0.000079660 -0.000125834 -0.000356298 8 1 0.000006423 -0.000011242 0.000027019 9 1 0.000007615 -0.000032236 0.000018465 10 6 -0.002512168 -0.000668600 0.001093920 11 6 0.001116741 0.000533370 0.000904568 12 1 -0.000055652 -0.000001535 0.000003615 13 1 -0.000003422 0.000038852 0.000055655 14 1 -0.000164634 0.000468420 -0.000268207 15 8 0.001799101 -0.000723388 -0.001637981 16 1 -0.000012833 -0.000095321 0.000079881 17 1 0.000554791 0.000040636 -0.001489347 18 16 0.000270116 -0.000035112 0.002225055 19 8 -0.001573329 0.000403578 -0.000573301 ------------------------------------------------------------------- Cartesian Forces: Max 0.002512168 RMS 0.000927927 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003286504 RMS 0.000866006 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04390 0.00568 0.00698 0.00858 0.01079 Eigenvalues --- 0.01472 0.01717 0.01926 0.02267 0.02288 Eigenvalues --- 0.02390 0.02618 0.02803 0.03042 0.03210 Eigenvalues --- 0.03431 0.05989 0.07421 0.07939 0.08757 Eigenvalues --- 0.09572 0.10347 0.10726 0.10944 0.11152 Eigenvalues --- 0.11220 0.13375 0.14803 0.14961 0.16437 Eigenvalues --- 0.18186 0.21166 0.25114 0.26243 0.26403 Eigenvalues --- 0.26554 0.27207 0.27411 0.27709 0.28040 Eigenvalues --- 0.30446 0.40267 0.40862 0.43337 0.45028 Eigenvalues --- 0.48741 0.59764 0.64052 0.67835 0.70824 Eigenvalues --- 0.84269 Eigenvectors required to have negative eigenvalues: R15 D28 D20 D30 D17 1 0.68235 -0.31934 0.28976 -0.25612 0.24168 R14 R19 A29 R9 A27 1 0.16699 -0.15605 0.14960 -0.11800 0.11628 RFO step: Lambda0=1.076011147D-05 Lambda=-2.12969298D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01260779 RMS(Int)= 0.00009067 Iteration 2 RMS(Cart)= 0.00009154 RMS(Int)= 0.00002497 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55903 -0.00029 0.00000 -0.00009 -0.00010 2.55893 R2 2.73631 0.00078 0.00000 0.00011 0.00011 2.73642 R3 2.05540 -0.00002 0.00000 0.00002 0.00002 2.05541 R4 2.75654 0.00044 0.00000 0.00021 0.00021 2.75674 R5 2.06101 -0.00003 0.00000 0.00001 0.00001 2.06102 R6 2.75780 0.00103 0.00000 0.00020 0.00021 2.75801 R7 2.58999 -0.00198 0.00000 -0.00041 -0.00041 2.58958 R8 2.76108 0.00148 0.00000 0.00007 0.00008 2.76116 R9 2.58579 0.00068 0.00000 0.00646 0.00646 2.59225 R10 2.55918 -0.00050 0.00000 -0.00006 -0.00006 2.55912 R11 2.05839 -0.00001 0.00000 0.00000 0.00000 2.05839 R12 2.06011 -0.00004 0.00000 0.00001 0.00001 2.06012 R13 2.04831 -0.00033 0.00000 -0.00003 -0.00004 2.04827 R14 4.17110 -0.00028 0.00000 0.00052 0.00052 4.17162 R15 3.92539 0.00083 0.00000 0.00545 0.00545 3.93084 R16 2.04806 -0.00011 0.00000 -0.00002 -0.00002 2.04804 R17 2.04581 -0.00050 0.00000 0.00002 0.00002 2.04583 R18 2.05048 -0.00060 0.00000 -0.00003 -0.00003 2.05045 R19 2.74251 -0.00090 0.00000 0.00485 0.00485 2.74736 R20 2.69829 -0.00171 0.00000 0.00005 0.00005 2.69833 A1 2.09759 0.00025 0.00000 0.00005 0.00005 2.09763 A2 2.12716 -0.00012 0.00000 0.00001 0.00001 2.12718 A3 2.05843 -0.00013 0.00000 -0.00006 -0.00006 2.05838 A4 2.12386 -0.00001 0.00000 0.00004 0.00004 2.12390 A5 2.11724 0.00001 0.00000 0.00003 0.00003 2.11728 A6 2.04203 0.00000 0.00000 -0.00007 -0.00007 2.04196 A7 2.06227 -0.00001 0.00000 -0.00017 -0.00015 2.06212 A8 2.10300 0.00097 0.00000 -0.00001 -0.00001 2.10298 A9 2.11013 -0.00097 0.00000 0.00020 0.00019 2.11032 A10 2.05098 -0.00028 0.00000 0.00010 0.00007 2.05105 A11 2.13086 -0.00140 0.00000 -0.00820 -0.00826 2.12260 A12 2.09664 0.00160 0.00000 0.00632 0.00624 2.10288 A13 2.12248 -0.00008 0.00000 -0.00004 -0.00002 2.12246 A14 2.04208 0.00009 0.00000 -0.00001 -0.00002 2.04206 A15 2.11846 0.00000 0.00000 0.00005 0.00005 2.11850 A16 2.10878 0.00013 0.00000 0.00001 0.00001 2.10880 A17 2.05331 -0.00008 0.00000 -0.00004 -0.00004 2.05327 A18 2.12109 -0.00005 0.00000 0.00003 0.00003 2.12112 A19 2.16433 0.00034 0.00000 0.00032 0.00032 2.16464 A20 1.67320 -0.00210 0.00000 -0.00060 -0.00060 1.67260 A21 2.13121 0.00030 0.00000 0.00010 0.00010 2.13131 A22 1.97824 -0.00054 0.00000 -0.00019 -0.00019 1.97806 A23 1.72887 0.00206 0.00000 0.00126 0.00126 1.73012 A24 2.13313 -0.00029 0.00000 -0.00670 -0.00677 2.12636 A25 2.14682 0.00070 0.00000 0.00019 0.00012 2.14694 A26 1.94797 0.00001 0.00000 -0.00013 -0.00021 1.94776 A27 1.89091 -0.00240 0.00000 -0.01577 -0.01577 1.87513 A28 2.14551 -0.00329 0.00000 -0.01900 -0.01899 2.12652 A29 2.25206 0.00051 0.00000 -0.00517 -0.00517 2.24689 D1 -0.02045 -0.00016 0.00000 0.00006 0.00005 -0.02040 D2 3.13279 0.00007 0.00000 0.00006 0.00007 3.13285 D3 3.12316 -0.00017 0.00000 0.00005 0.00004 3.12320 D4 -0.00678 0.00005 0.00000 0.00004 0.00005 -0.00673 D5 -0.00483 -0.00015 0.00000 -0.00011 -0.00011 -0.00495 D6 3.13761 0.00005 0.00000 -0.00013 -0.00012 3.13749 D7 3.13482 -0.00014 0.00000 -0.00009 -0.00010 3.13472 D8 -0.00593 0.00006 0.00000 -0.00011 -0.00010 -0.00603 D9 0.02955 0.00039 0.00000 0.00016 0.00018 0.02973 D10 3.03856 0.00015 0.00000 0.00037 0.00040 3.03896 D11 -3.12321 0.00017 0.00000 0.00017 0.00017 -3.12305 D12 -0.11419 -0.00007 0.00000 0.00037 0.00038 -0.11381 D13 -0.01406 -0.00032 0.00000 -0.00034 -0.00035 -0.01441 D14 3.02342 -0.00110 0.00000 -0.01957 -0.01949 3.00393 D15 -3.02252 -0.00023 0.00000 -0.00053 -0.00055 -3.02307 D16 0.01497 -0.00102 0.00000 -0.01976 -0.01969 -0.00473 D17 2.88327 0.00008 0.00000 0.00156 0.00156 2.88483 D18 -1.92631 -0.00187 0.00000 -0.00150 -0.00150 -1.92781 D19 -0.10148 -0.00072 0.00000 -0.00035 -0.00036 -0.10184 D20 -0.39456 -0.00008 0.00000 0.00175 0.00175 -0.39281 D21 1.07904 -0.00204 0.00000 -0.00131 -0.00131 1.07774 D22 2.90387 -0.00088 0.00000 -0.00017 -0.00016 2.90370 D23 -0.01007 0.00003 0.00000 0.00031 0.00030 -0.00976 D24 -3.13213 -0.00015 0.00000 0.00023 0.00021 -3.13192 D25 -3.04969 0.00098 0.00000 0.02004 0.02012 -3.02956 D26 0.11144 0.00081 0.00000 0.01996 0.02003 0.13146 D27 -3.04786 0.00065 0.00000 -0.00031 -0.00031 -3.04817 D28 0.47443 -0.00077 0.00000 0.02179 0.02177 0.49620 D29 -0.01303 -0.00028 0.00000 -0.02042 -0.02041 -0.03344 D30 -2.77393 -0.00169 0.00000 0.00168 0.00168 -2.77226 D31 0.02014 0.00021 0.00000 -0.00009 -0.00007 0.02007 D32 -3.12233 0.00000 0.00000 -0.00007 -0.00007 -3.12240 D33 3.14135 0.00040 0.00000 -0.00001 0.00002 3.14138 D34 -0.00112 0.00019 0.00000 0.00002 0.00003 -0.00109 D35 -0.98983 0.00061 0.00000 0.00181 0.00181 -0.98802 D36 3.13123 0.00037 0.00000 0.00158 0.00157 3.13280 D37 -1.31551 -0.00011 0.00000 -0.01783 -0.01779 -1.33330 D38 -1.80630 0.00013 0.00000 -0.01528 -0.01532 -1.82162 Item Value Threshold Converged? Maximum Force 0.003287 0.000450 NO RMS Force 0.000866 0.000300 NO Maximum Displacement 0.045716 0.001800 NO RMS Displacement 0.012606 0.001200 NO Predicted change in Energy=-1.014963D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.084347 0.201082 0.000349 2 6 0 -0.204297 1.126806 0.450029 3 6 0 1.040740 0.744876 1.107393 4 6 0 1.341483 -0.677139 1.239652 5 6 0 0.360447 -1.625978 0.717918 6 6 0 -0.792591 -1.210170 0.142122 7 1 0 2.793569 1.521907 2.126578 8 1 0 -2.021271 0.482478 -0.475082 9 1 0 -0.401682 2.194330 0.345466 10 6 0 1.968580 1.695055 1.445220 11 6 0 2.557636 -1.115290 1.698700 12 1 0 0.589023 -2.685134 0.829355 13 1 0 -1.531725 -1.919438 -0.230819 14 1 0 2.815600 -2.166531 1.718172 15 8 0 3.387905 1.113539 0.040151 16 1 0 1.859152 2.734606 1.158992 17 1 0 3.173649 -0.540144 2.382127 18 16 0 3.910066 -0.242491 -0.006641 19 8 0 5.180107 -0.726507 0.431091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354129 0.000000 3 C 2.457082 1.458806 0.000000 4 C 2.862131 2.503429 1.459474 0.000000 5 C 2.437311 2.822857 2.497086 1.461141 0.000000 6 C 1.448052 2.429476 2.848693 2.458244 1.354228 7 H 4.615589 3.457473 2.171388 2.780467 4.220615 8 H 1.087678 2.138313 3.456731 3.948814 3.397266 9 H 2.134988 1.090643 2.182208 3.476137 3.913351 10 C 3.693232 2.456563 1.370349 2.462278 3.760894 11 C 4.228625 3.770205 2.472010 1.371761 2.459751 12 H 3.437683 3.912050 3.470781 2.183251 1.089255 13 H 2.179494 3.391935 3.937887 3.458456 2.136945 14 H 4.875048 4.644785 3.464025 2.149486 2.705639 15 O 4.564559 3.615534 2.604631 2.972066 4.138819 16 H 4.052824 2.710253 2.152090 3.451738 4.631994 17 H 4.934857 4.233467 2.797414 2.163527 3.444232 18 S 5.014077 4.360218 3.232491 2.887869 3.877992 19 O 6.347389 5.694465 4.444853 3.923168 4.911257 6 7 8 9 10 6 C 0.000000 7 H 4.925733 0.000000 8 H 2.180745 5.570613 0.000000 9 H 3.432897 3.719427 2.495357 0.000000 10 C 4.214553 1.083899 4.590948 2.660239 0.000000 11 C 3.695396 2.682080 5.314562 4.641378 2.882582 12 H 2.134635 4.923618 4.306850 5.002481 4.633414 13 H 1.090168 6.009022 2.463436 4.304903 5.303376 14 H 4.051864 3.711046 5.934891 5.590379 3.962802 15 O 4.783990 2.207527 5.470181 3.952505 2.080112 16 H 4.860764 1.811076 4.774931 2.462741 1.083774 17 H 4.604087 2.112303 6.016360 4.940479 2.706678 18 S 4.803490 2.985011 5.993811 4.965203 3.103442 19 O 5.999213 3.691288 7.358168 6.300396 4.148051 11 12 13 14 15 11 C 0.000000 12 H 2.663759 0.000000 13 H 4.592665 2.491552 0.000000 14 H 1.082605 2.452874 4.770624 0.000000 15 O 2.899622 4.783984 5.785770 3.728558 0.000000 16 H 3.949793 5.576332 5.923660 5.024801 2.493341 17 H 1.085052 3.700321 5.556122 1.792811 2.874965 18 S 2.345002 4.206510 5.698728 2.806202 1.453842 19 O 2.938595 5.007284 6.849081 3.053055 2.598190 16 17 18 19 16 H 0.000000 17 H 3.734696 0.000000 18 S 3.798428 2.517364 0.000000 19 O 4.851586 2.804843 1.427896 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 -3.011305 0.269835 -0.591960 2 6 0 -2.131774 1.196598 -0.143409 3 6 0 -0.885843 0.816150 0.513120 4 6 0 -0.583639 -0.605518 0.645775 5 6 0 -1.564192 -1.555526 0.125261 6 6 0 -2.718090 -1.141075 -0.449788 7 1 0 0.867069 1.595310 1.530536 8 1 0 -3.948881 0.550123 -1.066759 9 1 0 -2.330260 2.263887 -0.248292 10 6 0 0.041364 1.767365 0.849767 11 6 0 0.633302 -1.042303 1.104036 12 1 0 -1.334517 -2.614413 0.236990 13 1 0 -3.456850 -1.851215 -0.821812 14 1 0 0.892283 -2.093290 1.123772 15 8 0 1.460106 1.186567 -0.556188 16 1 0 -0.069285 2.806683 0.563161 17 1 0 1.249320 -0.466263 1.786705 18 16 0 1.983521 -0.168985 -0.602791 19 8 0 3.254376 -0.651594 -0.165869 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0120959 0.6910049 0.5919115 Standard basis: VSTO-6G (5D, 7F) 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 337.3271512620 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 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\exo_DA_xyelene_02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002603 -0.001206 -0.000725 Ang= 0.34 deg. 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) = -0.372621798118E-02 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007627 -0.000035607 -0.000002510 2 6 0.000026410 0.000008994 0.000021280 3 6 -0.000046259 -0.000084414 -0.000029018 4 6 -0.000232259 0.000061271 -0.000031032 5 6 0.000036431 0.000031338 0.000017414 6 6 -0.000027622 0.000027260 -0.000013552 7 1 -0.000009975 0.000002576 0.000009191 8 1 -0.000000497 0.000000309 -0.000001603 9 1 0.000000835 0.000000486 -0.000000569 10 6 0.000088902 0.000037823 -0.000023919 11 6 0.000121040 -0.000073592 0.000047836 12 1 -0.000002229 -0.000002485 0.000000405 13 1 0.000000502 -0.000000273 0.000000060 14 1 -0.000027884 -0.000061651 0.000050368 15 8 -0.000088983 0.000057243 0.000084297 16 1 -0.000000416 0.000000107 0.000001238 17 1 -0.000046568 0.000020348 0.000165522 18 16 0.000134007 0.000019822 -0.000319021 19 8 0.000082193 -0.000009556 0.000023613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319021 RMS 0.000071455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000609375 RMS 0.000155534 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04251 0.00402 0.00693 0.00829 0.01065 Eigenvalues --- 0.01470 0.01714 0.01783 0.02262 0.02269 Eigenvalues --- 0.02384 0.02621 0.02806 0.03040 0.03213 Eigenvalues --- 0.03431 0.05996 0.07415 0.07959 0.08754 Eigenvalues --- 0.09552 0.10347 0.10722 0.10944 0.11152 Eigenvalues --- 0.11218 0.13385 0.14804 0.14965 0.16450 Eigenvalues --- 0.18362 0.21368 0.25187 0.26242 0.26402 Eigenvalues --- 0.26562 0.27207 0.27411 0.27709 0.28040 Eigenvalues --- 0.30527 0.40296 0.40876 0.43418 0.45046 Eigenvalues --- 0.48793 0.60093 0.64052 0.67829 0.70843 Eigenvalues --- 0.84886 Eigenvectors required to have negative eigenvalues: R15 D28 D20 D30 D17 1 0.69242 -0.30948 0.29355 -0.25533 0.24551 R14 R19 A29 R9 A27 1 0.16913 -0.15361 0.14682 -0.11605 0.10846 RFO step: Lambda0=1.208033342D-06 Lambda=-4.76361401D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00221311 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55893 0.00000 0.00000 0.00010 0.00010 2.55904 R2 2.73642 -0.00005 0.00000 -0.00012 -0.00012 2.73630 R3 2.05541 0.00000 0.00000 -0.00002 -0.00002 2.05539 R4 2.75674 0.00000 0.00000 -0.00022 -0.00022 2.75652 R5 2.06102 0.00000 0.00000 -0.00001 -0.00001 2.06101 R6 2.75801 0.00004 0.00000 -0.00022 -0.00022 2.75779 R7 2.58958 0.00016 0.00000 0.00043 0.00043 2.59001 R8 2.76116 -0.00002 0.00000 -0.00010 -0.00010 2.76106 R9 2.59225 0.00017 0.00000 0.00023 0.00023 2.59248 R10 2.55912 0.00001 0.00000 0.00007 0.00007 2.55919 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06011 R13 2.04827 0.00003 0.00000 0.00004 0.00004 2.04832 R14 4.17162 0.00006 0.00000 -0.00004 -0.00004 4.17158 R15 3.93084 0.00012 0.00000 -0.00595 -0.00595 3.92489 R16 2.04804 0.00000 0.00000 0.00001 0.00001 2.04805 R17 2.04583 0.00005 0.00000 0.00000 0.00000 2.04583 R18 2.05045 0.00009 0.00000 0.00006 0.00006 2.05051 R19 2.74736 0.00008 0.00000 0.00024 0.00024 2.74761 R20 2.69833 0.00008 0.00000 -0.00006 -0.00006 2.69827 A1 2.09763 -0.00001 0.00000 -0.00005 -0.00005 2.09758 A2 2.12718 0.00001 0.00000 -0.00001 -0.00001 2.12716 A3 2.05838 0.00001 0.00000 0.00007 0.00007 2.05844 A4 2.12390 0.00004 0.00000 -0.00004 -0.00004 2.12385 A5 2.11728 -0.00002 0.00000 -0.00003 -0.00003 2.11724 A6 2.04196 -0.00002 0.00000 0.00007 0.00007 2.04203 A7 2.06212 -0.00003 0.00000 0.00016 0.00016 2.06228 A8 2.10298 -0.00025 0.00000 0.00002 0.00002 2.10301 A9 2.11032 0.00028 0.00000 -0.00023 -0.00023 2.11009 A10 2.05105 -0.00002 0.00000 -0.00008 -0.00008 2.05096 A11 2.12260 0.00010 0.00000 -0.00020 -0.00020 2.12240 A12 2.10288 -0.00006 0.00000 0.00019 0.00019 2.10307 A13 2.12246 0.00004 0.00000 0.00003 0.00003 2.12249 A14 2.04206 -0.00002 0.00000 0.00001 0.00001 2.04207 A15 2.11850 -0.00002 0.00000 -0.00005 -0.00005 2.11845 A16 2.10880 -0.00001 0.00000 -0.00001 -0.00001 2.10878 A17 2.05327 0.00001 0.00000 0.00005 0.00005 2.05332 A18 2.12112 0.00000 0.00000 -0.00003 -0.00003 2.12108 A19 2.16464 -0.00007 0.00000 -0.00042 -0.00042 2.16422 A20 1.67260 0.00060 0.00000 0.00066 0.00066 1.67326 A21 2.13131 -0.00007 0.00000 -0.00009 -0.00009 2.13122 A22 1.97806 0.00011 0.00000 0.00028 0.00028 1.97834 A23 1.73012 -0.00049 0.00000 -0.00182 -0.00182 1.72830 A24 2.12636 -0.00001 0.00000 -0.00013 -0.00013 2.12623 A25 2.14694 -0.00007 0.00000 -0.00038 -0.00038 2.14656 A26 1.94776 0.00003 0.00000 0.00015 0.00015 1.94791 A27 1.87513 0.00045 0.00000 0.00136 0.00136 1.87649 A28 2.12652 0.00061 0.00000 0.00175 0.00175 2.12827 A29 2.24689 -0.00005 0.00000 0.00005 0.00005 2.24694 D1 -0.02040 0.00003 0.00000 0.00018 0.00018 -0.02022 D2 3.13285 -0.00001 0.00000 0.00012 0.00012 3.13297 D3 3.12320 0.00003 0.00000 0.00011 0.00011 3.12331 D4 -0.00673 -0.00001 0.00000 0.00004 0.00004 -0.00669 D5 -0.00495 0.00003 0.00000 -0.00009 -0.00009 -0.00504 D6 3.13749 -0.00001 0.00000 -0.00020 -0.00020 3.13729 D7 3.13472 0.00003 0.00000 -0.00002 -0.00002 3.13470 D8 -0.00603 -0.00001 0.00000 -0.00013 -0.00013 -0.00616 D9 0.02973 -0.00009 0.00000 0.00007 0.00007 0.02979 D10 3.03896 0.00000 0.00000 -0.00036 -0.00036 3.03860 D11 -3.12305 -0.00005 0.00000 0.00013 0.00013 -3.12292 D12 -0.11381 0.00004 0.00000 -0.00030 -0.00030 -0.11411 D13 -0.01441 0.00009 0.00000 -0.00038 -0.00038 -0.01479 D14 3.00393 0.00020 0.00000 -0.00120 -0.00120 3.00273 D15 -3.02307 0.00004 0.00000 0.00003 0.00003 -3.02303 D16 -0.00473 0.00015 0.00000 -0.00078 -0.00078 -0.00551 D17 2.88483 0.00002 0.00000 -0.00123 -0.00123 2.88360 D18 -1.92781 0.00038 0.00000 0.00245 0.00245 -1.92536 D19 -0.10184 0.00017 0.00000 0.00067 0.00067 -0.10117 D20 -0.39281 0.00009 0.00000 -0.00164 -0.00164 -0.39444 D21 1.07774 0.00045 0.00000 0.00204 0.00204 1.07978 D22 2.90370 0.00024 0.00000 0.00026 0.00026 2.90397 D23 -0.00976 -0.00003 0.00000 0.00047 0.00047 -0.00929 D24 -3.13192 0.00001 0.00000 0.00061 0.00061 -3.13131 D25 -3.02956 -0.00015 0.00000 0.00131 0.00131 -3.02825 D26 0.13146 -0.00011 0.00000 0.00145 0.00145 0.13291 D27 -3.04817 -0.00011 0.00000 0.00016 0.00016 -3.04800 D28 0.49620 0.00007 0.00000 0.00127 0.00127 0.49747 D29 -0.03344 0.00000 0.00000 -0.00070 -0.00070 -0.03413 D30 -2.77226 0.00018 0.00000 0.00041 0.00041 -2.77185 D31 0.02007 -0.00003 0.00000 -0.00024 -0.00024 0.01982 D32 -3.12240 0.00001 0.00000 -0.00013 -0.00013 -3.12253 D33 3.14138 -0.00007 0.00000 -0.00039 -0.00039 3.14099 D34 -0.00109 -0.00003 0.00000 -0.00028 -0.00028 -0.00137 D35 -0.98802 -0.00010 0.00000 0.00027 0.00027 -0.98776 D36 3.13280 -0.00007 0.00000 0.00060 0.00060 3.13341 D37 -1.33330 0.00000 0.00000 0.00005 0.00005 -1.33325 D38 -1.82162 -0.00002 0.00000 -0.00036 -0.00036 -1.82198 Item Value Threshold Converged? Maximum Force 0.000609 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.010745 0.001800 NO RMS Displacement 0.002213 0.001200 NO Predicted change in Energy=-1.777773D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.083454 0.201049 -0.000785 2 6 0 -0.203252 1.126536 0.449252 3 6 0 1.040894 0.744200 1.107802 4 6 0 1.340913 -0.677766 1.240961 5 6 0 0.359686 -1.626321 0.719209 6 6 0 -0.792637 -1.210218 0.142108 7 1 0 2.792933 1.520679 2.128740 8 1 0 -2.019758 0.482749 -0.477232 9 1 0 -0.399970 2.194108 0.343967 10 6 0 1.969355 1.694076 1.445702 11 6 0 2.557158 -1.116005 1.700040 12 1 0 0.587366 -2.685547 0.831805 13 1 0 -1.531850 -1.919332 -0.230953 14 1 0 2.814713 -2.167335 1.720055 15 8 0 3.385974 1.115508 0.041343 16 1 0 1.860557 2.733600 1.159108 17 1 0 3.172765 -0.540726 2.383768 18 16 0 3.909767 -0.239885 -0.009517 19 8 0 5.180886 -0.723512 0.425405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354184 0.000000 3 C 2.456997 1.458687 0.000000 4 C 2.862133 2.503349 1.459360 0.000000 5 C 2.437279 2.822764 2.496882 1.461091 0.000000 6 C 1.447988 2.429430 2.848535 2.458255 1.354265 7 H 4.615482 3.457334 2.171376 2.780229 4.220317 8 H 1.087668 2.138347 3.456629 3.948809 3.397264 9 H 2.135015 1.090639 2.182147 3.476052 3.913255 10 C 3.693386 2.456672 1.370577 2.462214 3.760833 11 C 4.228652 3.770056 2.471875 1.371881 2.459946 12 H 3.437628 3.911956 3.470595 2.183214 1.089255 13 H 2.179462 3.391926 3.937725 3.458436 2.136953 14 H 4.875064 4.644636 3.463860 2.149520 2.705836 15 O 4.562214 3.612348 2.602807 2.972741 4.139510 16 H 4.052945 2.710325 2.152252 3.451688 4.631958 17 H 4.934747 4.233156 2.797141 2.163440 3.444225 18 S 5.012660 4.358268 3.232222 2.890406 3.880248 19 O 6.346528 5.693171 4.445153 3.925891 4.913793 6 7 8 9 10 6 C 0.000000 7 H 4.925527 0.000000 8 H 2.180722 5.570492 0.000000 9 H 3.432837 3.719348 2.495362 0.000000 10 C 4.214604 1.083922 4.591080 2.660368 0.000000 11 C 3.695559 2.681692 5.314573 4.641162 2.882144 12 H 2.134639 4.923301 4.306829 5.002385 4.633342 13 H 1.090162 6.008791 2.463474 4.304889 5.303426 14 H 4.052032 3.710653 5.934908 5.590170 3.962373 15 O 4.783298 2.207506 5.467288 3.948206 2.076962 16 H 4.860806 1.811267 4.775017 2.462822 1.083782 17 H 4.604093 2.111564 6.016238 4.940096 2.706013 18 S 4.803868 2.986477 5.991680 4.962168 3.102107 19 O 6.000010 3.693246 7.356569 6.298024 4.147249 11 12 13 14 15 11 C 0.000000 12 H 2.664090 0.000000 13 H 4.592826 2.491509 0.000000 14 H 1.082604 2.453284 4.770801 0.000000 15 O 2.901354 4.785922 5.785273 3.731148 0.000000 16 H 3.949344 5.576315 5.923721 5.024365 2.488879 17 H 1.085081 3.700423 5.556142 1.792923 2.876721 18 S 2.349409 4.210396 5.699191 2.811695 1.453972 19 O 2.943245 5.011503 6.849936 3.059333 2.598309 16 17 18 19 16 H 0.000000 17 H 3.734018 0.000000 18 S 3.795597 2.522200 0.000000 19 O 4.849179 2.810898 1.427865 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 -3.009724 0.272201 -0.594090 2 6 0 -2.129500 1.197669 -0.144060 3 6 0 -0.885199 0.815304 0.514180 4 6 0 -0.585054 -0.606665 0.647027 5 6 0 -1.566315 -1.555196 0.125297 6 6 0 -2.718780 -1.139072 -0.451505 7 1 0 0.866984 1.591724 1.534916 8 1 0 -3.946141 0.553920 -1.070305 9 1 0 -2.326314 2.265246 -0.249116 10 6 0 0.043261 1.765185 0.852069 11 6 0 0.631312 -1.044900 1.105791 12 1 0 -1.338538 -2.614426 0.237659 13 1 0 -3.458015 -1.848171 -0.824549 14 1 0 0.888945 -2.096216 1.125568 15 8 0 1.459647 1.186967 -0.552669 16 1 0 -0.065666 2.804752 0.565682 17 1 0 1.247011 -0.469700 1.789502 18 16 0 1.983527 -0.168379 -0.603873 19 8 0 3.254764 -0.651995 -0.169285 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0106692 0.6909328 0.5920363 Standard basis: VSTO-6G (5D, 7F) 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 337.3152389032 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 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\exo_DA_xyelene_02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000549 0.000058 0.000258 Ang= -0.07 deg. 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) = -0.372766037441E-02 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000683 -0.000001344 -0.000000589 2 6 -0.000001495 0.000000883 0.000008150 3 6 -0.000010560 -0.000002193 0.000014154 4 6 0.000046112 0.000015314 -0.000073005 5 6 -0.000005954 -0.000005025 0.000012595 6 6 -0.000003569 0.000000092 0.000007901 7 1 0.000003160 0.000005108 -0.000000657 8 1 0.000000066 0.000000015 0.000000063 9 1 -0.000000092 0.000000002 0.000000090 10 6 0.000016219 0.000003999 -0.000018459 11 6 -0.000020086 -0.000005641 0.000044898 12 1 0.000004533 0.000000049 -0.000008787 13 1 0.000000045 -0.000000040 -0.000000027 14 1 0.000012914 0.000011205 -0.000016921 15 8 -0.000029397 -0.000004153 0.000019291 16 1 0.000000160 0.000000672 0.000001598 17 1 0.000012561 0.000002535 -0.000032465 18 16 -0.000004637 -0.000017591 0.000030511 19 8 -0.000019296 -0.000003889 0.000011657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073005 RMS 0.000016971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148706 RMS 0.000033605 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.05783 0.00548 0.00700 0.00851 0.01077 Eigenvalues --- 0.01478 0.01673 0.01842 0.02266 0.02268 Eigenvalues --- 0.02378 0.02592 0.02803 0.03048 0.03241 Eigenvalues --- 0.03427 0.05996 0.07422 0.08001 0.08757 Eigenvalues --- 0.09590 0.10347 0.10725 0.10944 0.11152 Eigenvalues --- 0.11220 0.13381 0.14805 0.14984 0.16453 Eigenvalues --- 0.18427 0.21733 0.25337 0.26242 0.26405 Eigenvalues --- 0.26583 0.27207 0.27412 0.27710 0.28040 Eigenvalues --- 0.30952 0.40313 0.40893 0.43567 0.45067 Eigenvalues --- 0.48902 0.60544 0.64052 0.67827 0.70873 Eigenvalues --- 0.85860 Eigenvectors required to have negative eigenvalues: R15 D20 D28 D17 D30 1 0.72307 0.29760 -0.27764 0.24023 -0.21118 R14 R19 A29 R9 R7 1 0.15536 -0.15498 0.13008 -0.11607 -0.10943 RFO step: Lambda0=1.055419402D-07 Lambda=-3.67023160D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00106632 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55904 0.00000 0.00000 -0.00002 -0.00002 2.55902 R2 2.73630 0.00001 0.00000 0.00002 0.00002 2.73633 R3 2.05539 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75652 -0.00001 0.00000 0.00004 0.00004 2.75656 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75779 -0.00002 0.00000 0.00004 0.00004 2.75783 R7 2.59001 -0.00002 0.00000 -0.00006 -0.00006 2.58995 R8 2.76106 0.00000 0.00000 0.00003 0.00003 2.76109 R9 2.59248 0.00000 0.00000 -0.00007 -0.00007 2.59241 R10 2.55919 0.00000 0.00000 -0.00002 -0.00002 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04832 -0.00001 0.00000 -0.00001 -0.00001 2.04831 R14 4.17158 -0.00001 0.00000 -0.00057 -0.00057 4.17101 R15 3.92489 -0.00005 0.00000 0.00084 0.00084 3.92573 R16 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R17 2.04583 -0.00001 0.00000 -0.00002 -0.00002 2.04580 R18 2.05051 -0.00001 0.00000 -0.00002 -0.00002 2.05049 R19 2.74761 0.00001 0.00000 -0.00006 -0.00006 2.74755 R20 2.69827 -0.00001 0.00000 0.00001 0.00001 2.69828 A1 2.09758 0.00000 0.00000 0.00001 0.00001 2.09759 A2 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05844 0.00000 0.00000 -0.00001 -0.00001 2.05843 A4 2.12385 -0.00001 0.00000 0.00001 0.00001 2.12386 A5 2.11724 0.00001 0.00000 0.00000 0.00000 2.11724 A6 2.04203 0.00001 0.00000 -0.00001 -0.00001 2.04202 A7 2.06228 0.00001 0.00000 -0.00002 -0.00002 2.06226 A8 2.10301 0.00006 0.00000 -0.00001 -0.00001 2.10299 A9 2.11009 -0.00007 0.00000 0.00005 0.00005 2.11014 A10 2.05096 0.00000 0.00000 0.00001 0.00001 2.05097 A11 2.12240 -0.00002 0.00000 0.00013 0.00013 2.12253 A12 2.10307 0.00002 0.00000 -0.00004 -0.00004 2.10303 A13 2.12249 -0.00001 0.00000 0.00000 0.00000 2.12248 A14 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A15 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A18 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 A19 2.16422 0.00001 0.00000 0.00015 0.00015 2.16437 A20 1.67326 -0.00015 0.00000 -0.00018 -0.00018 1.67308 A21 2.13122 0.00002 0.00000 -0.00002 -0.00002 2.13121 A22 1.97834 -0.00003 0.00000 -0.00011 -0.00011 1.97823 A23 1.72830 0.00012 0.00000 0.00070 0.00070 1.72901 A24 2.12623 0.00001 0.00000 0.00015 0.00015 2.12638 A25 2.14656 0.00001 0.00000 0.00008 0.00008 2.14664 A26 1.94791 -0.00001 0.00000 0.00007 0.00007 1.94798 A27 1.87649 -0.00008 0.00000 -0.00027 -0.00027 1.87623 A28 2.12827 -0.00011 0.00000 -0.00001 -0.00001 2.12826 A29 2.24694 0.00001 0.00000 0.00001 0.00001 2.24695 D1 -0.02022 -0.00001 0.00000 -0.00024 -0.00024 -0.02046 D2 3.13297 0.00000 0.00000 -0.00019 -0.00019 3.13278 D3 3.12331 -0.00001 0.00000 -0.00014 -0.00014 3.12316 D4 -0.00669 0.00000 0.00000 -0.00009 -0.00009 -0.00678 D5 -0.00504 -0.00001 0.00000 0.00021 0.00021 -0.00483 D6 3.13729 0.00000 0.00000 0.00033 0.00033 3.13762 D7 3.13470 -0.00001 0.00000 0.00012 0.00012 3.13481 D8 -0.00616 0.00000 0.00000 0.00023 0.00023 -0.00593 D9 0.02979 0.00002 0.00000 -0.00026 -0.00026 0.02953 D10 3.03860 0.00000 0.00000 -0.00009 -0.00009 3.03850 D11 -3.12292 0.00001 0.00000 -0.00031 -0.00031 -3.12323 D12 -0.11411 -0.00001 0.00000 -0.00014 -0.00014 -0.11426 D13 -0.01479 -0.00002 0.00000 0.00076 0.00076 -0.01403 D14 3.00273 -0.00002 0.00000 0.00163 0.00163 3.00436 D15 -3.02303 -0.00001 0.00000 0.00060 0.00060 -3.02243 D16 -0.00551 -0.00001 0.00000 0.00147 0.00147 -0.00404 D17 2.88360 -0.00001 0.00000 -0.00016 -0.00016 2.88344 D18 -1.92536 -0.00008 0.00000 -0.00110 -0.00110 -1.92646 D19 -0.10117 -0.00004 0.00000 -0.00038 -0.00038 -0.10155 D20 -0.39444 -0.00002 0.00000 0.00001 0.00001 -0.39444 D21 1.07978 -0.00010 0.00000 -0.00093 -0.00093 1.07885 D22 2.90397 -0.00005 0.00000 -0.00021 -0.00021 2.90376 D23 -0.00929 0.00001 0.00000 -0.00082 -0.00082 -0.01011 D24 -3.13131 0.00000 0.00000 -0.00086 -0.00086 -3.13217 D25 -3.02825 0.00001 0.00000 -0.00169 -0.00169 -3.02994 D26 0.13291 0.00001 0.00000 -0.00173 -0.00173 0.13118 D27 -3.04800 0.00002 0.00000 -0.00029 -0.00029 -3.04829 D28 0.49747 -0.00002 0.00000 -0.00125 -0.00125 0.49622 D29 -0.03413 0.00002 0.00000 0.00061 0.00061 -0.03353 D30 -2.77185 -0.00003 0.00000 -0.00035 -0.00035 -2.77220 D31 0.01982 0.00001 0.00000 0.00033 0.00033 0.02016 D32 -3.12253 0.00000 0.00000 0.00022 0.00022 -3.12232 D33 3.14099 0.00002 0.00000 0.00038 0.00038 3.14137 D34 -0.00137 0.00001 0.00000 0.00027 0.00027 -0.00110 D35 -0.98776 0.00003 0.00000 -0.00077 -0.00077 -0.98852 D36 3.13341 0.00002 0.00000 -0.00086 -0.00086 3.13254 D37 -1.33325 0.00002 0.00000 0.00157 0.00157 -1.33168 D38 -1.82198 0.00002 0.00000 0.00174 0.00174 -1.82024 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.005076 0.001800 NO RMS Displacement 0.001066 0.001200 YES Predicted change in Energy=-1.307405D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.084002 0.201121 0.000017 2 6 0 -0.203716 1.126641 0.449794 3 6 0 1.040945 0.744362 1.107449 4 6 0 1.341172 -0.677617 1.240253 5 6 0 0.360106 -1.626201 0.718207 6 6 0 -0.792673 -1.210146 0.142004 7 1 0 2.793450 1.521101 2.127494 8 1 0 -2.020726 0.482774 -0.475634 9 1 0 -0.400742 2.194206 0.345019 10 6 0 1.969430 1.694308 1.444950 11 6 0 2.557018 -1.115938 1.700192 12 1 0 0.588335 -2.685415 0.829799 13 1 0 -1.531847 -1.919281 -0.231094 14 1 0 2.814707 -2.167223 1.720234 15 8 0 3.386219 1.114495 0.040618 16 1 0 1.860408 2.733810 1.158365 17 1 0 3.172524 -0.540499 2.383860 18 16 0 3.910404 -0.240762 -0.008844 19 8 0 5.181032 -0.723879 0.428092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354174 0.000000 3 C 2.457013 1.458708 0.000000 4 C 2.862138 2.503368 1.459382 0.000000 5 C 2.437283 2.822778 2.496922 1.461107 0.000000 6 C 1.448001 2.429440 2.848568 2.458258 1.354257 7 H 4.615532 3.457352 2.171426 2.780407 4.220517 8 H 1.087669 2.138342 3.456647 3.948814 3.397262 9 H 2.135007 1.090639 2.182158 3.476072 3.913268 10 C 3.693356 2.456653 1.370543 2.462241 3.760832 11 C 4.228742 3.770187 2.471950 1.371842 2.459895 12 H 3.437635 3.911971 3.470636 2.183229 1.089255 13 H 2.179468 3.391928 3.937759 3.458443 2.136950 14 H 4.875257 4.644829 3.463966 2.149561 2.705888 15 O 4.562759 3.613199 2.602967 2.972037 4.138587 16 H 4.052879 2.710290 2.152212 3.451687 4.631883 17 H 4.934645 4.233080 2.797092 2.163444 3.444248 18 S 5.013923 4.359600 3.232703 2.889988 3.879775 19 O 6.347402 5.693892 4.444950 3.925082 4.913214 6 7 8 9 10 6 C 0.000000 7 H 4.925663 0.000000 8 H 2.180727 5.570519 0.000000 9 H 3.432847 3.719295 2.495359 0.000000 10 C 4.214585 1.083917 4.591056 2.660350 0.000000 11 C 3.695572 2.681876 5.314681 4.641325 2.882341 12 H 2.134634 4.923548 4.306828 5.002398 4.633336 13 H 1.090162 6.008940 2.463467 4.304890 5.303403 14 H 4.052160 3.710801 5.935127 5.590384 3.962536 15 O 4.783030 2.207205 5.468147 3.949622 2.077408 16 H 4.860722 1.811199 4.774967 2.462825 1.083781 17 H 4.604034 2.111780 6.016115 4.940012 2.706169 18 S 4.804310 2.985914 5.993304 4.963896 3.102481 19 O 6.000288 3.691673 7.357856 6.299073 4.146808 11 12 13 14 15 11 C 0.000000 12 H 2.663936 0.000000 13 H 4.592825 2.491511 0.000000 14 H 1.082592 2.453188 4.770921 0.000000 15 O 2.901136 4.784378 5.784894 3.730604 0.000000 16 H 3.949608 5.576210 5.923617 5.024590 2.489907 17 H 1.085071 3.700514 5.556090 1.792948 2.876709 18 S 2.349125 4.209013 5.699554 2.810963 1.453938 19 O 2.942346 5.010175 6.850274 3.058164 2.598289 16 17 18 19 16 H 0.000000 17 H 3.734245 0.000000 18 S 3.796437 2.521773 0.000000 19 O 4.849273 2.809406 1.427869 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 -3.010593 0.271607 -0.592845 2 6 0 -2.130439 1.197385 -0.143340 3 6 0 -0.885377 0.815468 0.513765 4 6 0 -0.584606 -0.606420 0.646304 5 6 0 -1.565561 -1.555290 0.124569 6 6 0 -2.718721 -1.139574 -0.451117 7 1 0 0.867282 1.592709 1.533163 8 1 0 -3.947609 0.552985 -1.068082 9 1 0 -2.327876 2.264892 -0.247929 10 6 0 0.042921 1.765700 0.850977 11 6 0 0.631580 -1.044369 1.105699 12 1 0 -1.336923 -2.614436 0.235962 13 1 0 -3.457805 -1.848926 -0.823981 14 1 0 0.889638 -2.095567 1.125531 15 8 0 1.459330 1.186512 -0.553997 16 1 0 -0.066576 2.805193 0.564539 17 1 0 1.247170 -0.468786 1.789170 18 16 0 1.983960 -0.168559 -0.603808 19 8 0 3.254934 -0.651283 -0.167444 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113560 0.6908561 0.5919406 Standard basis: VSTO-6G (5D, 7F) 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 337.3160958519 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 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\exo_DA_xyelene_02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000137 -0.000015 -0.000089 Ang= 0.02 deg. 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) = -0.372778159840E-02 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000282 -0.000001673 -0.000000078 2 6 0.000001747 0.000000457 0.000000454 3 6 -0.000001941 -0.000004526 -0.000001910 4 6 -0.000010985 0.000002086 0.000003109 5 6 0.000002071 0.000000373 -0.000000515 6 6 -0.000000694 0.000001555 -0.000001224 7 1 0.000000037 -0.000000065 0.000000679 8 1 0.000000008 0.000000016 -0.000000052 9 1 0.000000008 0.000000010 -0.000000075 10 6 0.000005426 0.000001030 -0.000002295 11 6 0.000011665 0.000001570 -0.000008038 12 1 -0.000000506 -0.000000067 0.000000800 13 1 -0.000000031 -0.000000014 0.000000017 14 1 -0.000000494 0.000000082 0.000001056 15 8 -0.000004574 0.000007717 0.000001781 16 1 -0.000000113 0.000000015 -0.000000102 17 1 -0.000000486 -0.000000700 0.000000708 18 16 -0.000002740 -0.000008140 0.000006800 19 8 0.000001884 0.000000275 -0.000001117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011665 RMS 0.000003323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011609 RMS 0.000003066 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05789 0.00522 0.00698 0.00854 0.01080 Eigenvalues --- 0.01478 0.01681 0.01847 0.02263 0.02270 Eigenvalues --- 0.02381 0.02590 0.02807 0.03048 0.03243 Eigenvalues --- 0.03429 0.05995 0.07414 0.08009 0.08755 Eigenvalues --- 0.09583 0.10347 0.10722 0.10944 0.11152 Eigenvalues --- 0.11219 0.13379 0.14805 0.14986 0.16454 Eigenvalues --- 0.18441 0.21781 0.25362 0.26242 0.26405 Eigenvalues --- 0.26587 0.27207 0.27412 0.27709 0.28040 Eigenvalues --- 0.30998 0.40316 0.40894 0.43596 0.45069 Eigenvalues --- 0.48913 0.60614 0.64052 0.67828 0.70879 Eigenvalues --- 0.85988 Eigenvectors required to have negative eigenvalues: R15 D20 D28 D17 D30 1 0.72995 0.30231 -0.26409 0.24536 -0.20702 R14 R19 A29 R9 R7 1 0.16149 -0.15422 0.12907 -0.11514 -0.10969 RFO step: Lambda0=3.918149930D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55902 0.00000 0.00000 0.00000 0.00000 2.55902 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75783 0.00000 0.00000 0.00001 0.00001 2.75784 R7 2.58995 0.00000 0.00000 -0.00002 -0.00002 2.58994 R8 2.76109 0.00000 0.00000 0.00000 0.00000 2.76109 R9 2.59241 0.00001 0.00000 0.00001 0.00001 2.59241 R10 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04831 0.00000 0.00000 0.00000 0.00000 2.04830 R14 4.17101 0.00000 0.00000 0.00008 0.00008 4.17110 R15 3.92573 -0.00001 0.00000 0.00027 0.00027 3.92600 R16 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R17 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R18 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R19 2.74755 0.00001 0.00000 -0.00001 -0.00001 2.74754 R20 2.69828 0.00000 0.00000 0.00000 0.00000 2.69828 A1 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A2 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A4 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A5 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A6 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A7 2.06226 0.00000 0.00000 0.00000 0.00000 2.06225 A8 2.10299 0.00000 0.00000 -0.00001 -0.00001 2.10299 A9 2.11014 0.00000 0.00000 0.00001 0.00001 2.11016 A10 2.05097 0.00000 0.00000 0.00000 0.00000 2.05098 A11 2.12253 0.00000 0.00000 -0.00001 -0.00001 2.12252 A12 2.10303 0.00000 0.00000 0.00000 0.00000 2.10303 A13 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A14 2.04207 0.00000 0.00000 0.00000 0.00000 2.04208 A15 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.16437 0.00000 0.00000 0.00000 0.00000 2.16438 A20 1.67308 -0.00001 0.00000 -0.00003 -0.00003 1.67305 A21 2.13121 0.00000 0.00000 0.00001 0.00001 2.13122 A22 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A23 1.72901 0.00001 0.00000 0.00003 0.00003 1.72903 A24 2.12638 0.00000 0.00000 -0.00001 -0.00001 2.12637 A25 2.14664 0.00000 0.00000 -0.00001 -0.00001 2.14663 A26 1.94798 0.00000 0.00000 -0.00001 -0.00001 1.94797 A27 1.87623 -0.00001 0.00000 0.00000 0.00000 1.87622 A28 2.12826 -0.00001 0.00000 -0.00004 -0.00004 2.12823 A29 2.24695 0.00000 0.00000 0.00000 0.00000 2.24695 D1 -0.02046 0.00000 0.00000 0.00002 0.00002 -0.02044 D2 3.13278 0.00000 0.00000 0.00001 0.00001 3.13279 D3 3.12316 0.00000 0.00000 0.00002 0.00002 3.12318 D4 -0.00678 0.00000 0.00000 0.00000 0.00000 -0.00678 D5 -0.00483 0.00000 0.00000 -0.00001 -0.00001 -0.00483 D6 3.13762 0.00000 0.00000 -0.00001 -0.00001 3.13760 D7 3.13481 0.00000 0.00000 0.00000 0.00000 3.13481 D8 -0.00593 0.00000 0.00000 -0.00001 -0.00001 -0.00594 D9 0.02953 0.00000 0.00000 -0.00001 -0.00001 0.02952 D10 3.03850 0.00000 0.00000 0.00002 0.00002 3.03852 D11 -3.12323 0.00000 0.00000 0.00001 0.00001 -3.12323 D12 -0.11426 0.00000 0.00000 0.00003 0.00003 -0.11423 D13 -0.01403 0.00000 0.00000 -0.00002 -0.00002 -0.01405 D14 3.00436 0.00000 0.00000 -0.00008 -0.00008 3.00428 D15 -3.02243 0.00000 0.00000 -0.00005 -0.00005 -3.02248 D16 -0.00404 0.00000 0.00000 -0.00011 -0.00011 -0.00415 D17 2.88344 0.00000 0.00000 0.00013 0.00013 2.88357 D18 -1.92646 -0.00001 0.00000 0.00001 0.00001 -1.92645 D19 -0.10155 0.00000 0.00000 0.00002 0.00002 -0.10152 D20 -0.39444 0.00000 0.00000 0.00015 0.00015 -0.39429 D21 1.07885 -0.00001 0.00000 0.00004 0.00004 1.07888 D22 2.90376 0.00000 0.00000 0.00005 0.00005 2.90380 D23 -0.01011 0.00000 0.00000 0.00004 0.00004 -0.01007 D24 -3.13217 0.00000 0.00000 0.00004 0.00004 -3.13213 D25 -3.02994 0.00000 0.00000 0.00010 0.00010 -3.02984 D26 0.13118 0.00000 0.00000 0.00010 0.00010 0.13128 D27 -3.04829 0.00000 0.00000 -0.00002 -0.00002 -3.04831 D28 0.49622 0.00000 0.00000 0.00006 0.00006 0.49628 D29 -0.03353 0.00000 0.00000 -0.00008 -0.00008 -0.03361 D30 -2.77220 0.00000 0.00000 -0.00001 -0.00001 -2.77221 D31 0.02016 0.00000 0.00000 -0.00002 -0.00002 0.02014 D32 -3.12232 0.00000 0.00000 -0.00001 -0.00001 -3.12233 D33 3.14137 0.00000 0.00000 -0.00003 -0.00003 3.14135 D34 -0.00110 0.00000 0.00000 -0.00002 -0.00002 -0.00112 D35 -0.98852 0.00000 0.00000 0.00005 0.00005 -0.98848 D36 3.13254 0.00000 0.00000 0.00004 0.00004 3.13258 D37 -1.33168 0.00000 0.00000 -0.00018 -0.00018 -1.33186 D38 -1.82024 0.00000 0.00000 -0.00018 -0.00018 -1.82042 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000309 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-1.428229D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3718 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3543 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0902 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0839 -DE/DX = 0.0 ! ! R14 R(7,15) 2.2072 -DE/DX = 0.0 ! ! R15 R(10,15) 2.0774 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0838 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0826 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0851 -DE/DX = 0.0 ! ! R19 R(15,18) 1.4539 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.183 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8777 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.9393 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6884 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3092 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9992 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1585 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4927 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.9022 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5121 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.6119 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4945 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6094 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0023 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3786 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8244 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.646 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5296 -DE/DX = 0.0 ! ! A19 A(3,10,7) 124.0093 -DE/DX = 0.0 ! ! A20 A(3,10,15) 95.8604 -DE/DX = 0.0 ! ! A21 A(3,10,16) 122.1091 -DE/DX = 0.0 ! ! A22 A(7,10,16) 113.3442 -DE/DX = 0.0 ! ! A23 A(15,10,16) 99.0647 -DE/DX = 0.0 ! ! A24 A(4,11,14) 121.8328 -DE/DX = 0.0 ! ! A25 A(4,11,17) 122.9935 -DE/DX = 0.0 ! ! A26 A(14,11,17) 111.6109 -DE/DX = 0.0 ! ! A27 A(7,15,18) 107.4998 -DE/DX = 0.0 ! ! A28 A(10,15,18) 121.9404 -DE/DX = 0.0 ! ! A29 A(15,18,19) 128.7409 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.172 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.4953 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.9442 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.3884 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2766 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7721 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.6116 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3396 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.692 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 174.0934 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -178.948 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.5465 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8036 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 172.1374 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -173.1726 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2316 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 165.2092 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -110.3779 -DE/DX = 0.0 ! ! D19 D(2,3,10,16) -5.8182 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -22.5996 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 61.8133 -DE/DX = 0.0 ! ! D22 D(4,3,10,16) 166.373 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.579 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.4602 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.6029 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 7.5159 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -174.6541 -DE/DX = 0.0 ! ! D28 D(3,4,11,17) 28.4313 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -1.9209 -DE/DX = 0.0 ! ! D30 D(5,4,11,17) -158.8354 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.155 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.8957 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.9874 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.0633 -DE/DX = 0.0 ! ! D35 D(3,10,15,18) -56.6382 -DE/DX = 0.0 ! ! D36 D(16,10,15,18) 179.4815 -DE/DX = 0.0 ! ! D37 D(7,15,18,19) -76.2996 -DE/DX = 0.0 ! ! D38 D(10,15,18,19) -104.2921 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.084002 0.201121 0.000017 2 6 0 -0.203716 1.126641 0.449794 3 6 0 1.040945 0.744362 1.107449 4 6 0 1.341172 -0.677617 1.240253 5 6 0 0.360106 -1.626201 0.718207 6 6 0 -0.792673 -1.210146 0.142004 7 1 0 2.793450 1.521101 2.127494 8 1 0 -2.020726 0.482774 -0.475634 9 1 0 -0.400742 2.194206 0.345019 10 6 0 1.969430 1.694308 1.444950 11 6 0 2.557018 -1.115938 1.700192 12 1 0 0.588335 -2.685415 0.829799 13 1 0 -1.531847 -1.919281 -0.231094 14 1 0 2.814707 -2.167223 1.720234 15 8 0 3.386219 1.114495 0.040618 16 1 0 1.860408 2.733810 1.158365 17 1 0 3.172524 -0.540499 2.383860 18 16 0 3.910404 -0.240762 -0.008844 19 8 0 5.181032 -0.723879 0.428092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354174 0.000000 3 C 2.457013 1.458708 0.000000 4 C 2.862138 2.503368 1.459382 0.000000 5 C 2.437283 2.822778 2.496922 1.461107 0.000000 6 C 1.448001 2.429440 2.848568 2.458258 1.354257 7 H 4.615532 3.457352 2.171426 2.780407 4.220517 8 H 1.087669 2.138342 3.456647 3.948814 3.397262 9 H 2.135007 1.090639 2.182158 3.476072 3.913268 10 C 3.693356 2.456653 1.370543 2.462241 3.760832 11 C 4.228742 3.770187 2.471950 1.371842 2.459895 12 H 3.437635 3.911971 3.470636 2.183229 1.089255 13 H 2.179468 3.391928 3.937759 3.458443 2.136950 14 H 4.875257 4.644829 3.463966 2.149561 2.705888 15 O 4.562759 3.613199 2.602967 2.972037 4.138587 16 H 4.052879 2.710290 2.152212 3.451687 4.631883 17 H 4.934645 4.233080 2.797092 2.163444 3.444248 18 S 5.013923 4.359600 3.232703 2.889988 3.879775 19 O 6.347402 5.693892 4.444950 3.925082 4.913214 6 7 8 9 10 6 C 0.000000 7 H 4.925663 0.000000 8 H 2.180727 5.570519 0.000000 9 H 3.432847 3.719295 2.495359 0.000000 10 C 4.214585 1.083917 4.591056 2.660350 0.000000 11 C 3.695572 2.681876 5.314681 4.641325 2.882341 12 H 2.134634 4.923548 4.306828 5.002398 4.633336 13 H 1.090162 6.008940 2.463467 4.304890 5.303403 14 H 4.052160 3.710801 5.935127 5.590384 3.962536 15 O 4.783030 2.207205 5.468147 3.949622 2.077408 16 H 4.860722 1.811199 4.774967 2.462825 1.083781 17 H 4.604034 2.111780 6.016115 4.940012 2.706169 18 S 4.804310 2.985914 5.993304 4.963896 3.102481 19 O 6.000288 3.691673 7.357856 6.299073 4.146808 11 12 13 14 15 11 C 0.000000 12 H 2.663936 0.000000 13 H 4.592825 2.491511 0.000000 14 H 1.082592 2.453188 4.770921 0.000000 15 O 2.901136 4.784378 5.784894 3.730604 0.000000 16 H 3.949608 5.576210 5.923617 5.024590 2.489907 17 H 1.085071 3.700514 5.556090 1.792948 2.876709 18 S 2.349125 4.209013 5.699554 2.810963 1.453938 19 O 2.942346 5.010175 6.850274 3.058164 2.598289 16 17 18 19 16 H 0.000000 17 H 3.734245 0.000000 18 S 3.796437 2.521773 0.000000 19 O 4.849273 2.809406 1.427869 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 -3.010593 0.271607 -0.592845 2 6 0 -2.130439 1.197385 -0.143340 3 6 0 -0.885377 0.815468 0.513765 4 6 0 -0.584606 -0.606420 0.646304 5 6 0 -1.565561 -1.555290 0.124569 6 6 0 -2.718721 -1.139574 -0.451117 7 1 0 0.867282 1.592709 1.533163 8 1 0 -3.947609 0.552985 -1.068082 9 1 0 -2.327876 2.264892 -0.247929 10 6 0 0.042921 1.765700 0.850977 11 6 0 0.631580 -1.044369 1.105699 12 1 0 -1.336923 -2.614436 0.235962 13 1 0 -3.457805 -1.848926 -0.823981 14 1 0 0.889638 -2.095567 1.125531 15 8 0 1.459330 1.186512 -0.553997 16 1 0 -0.066576 2.805193 0.564539 17 1 0 1.247170 -0.468786 1.789170 18 16 0 1.983960 -0.168559 -0.603808 19 8 0 3.254934 -0.651283 -0.167444 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113560 0.6908561 0.5919406 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16874 -1.10167 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14012 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10167 -1.08057 -1.01845 -0.99243 1 1 C 1S 0.00692 0.28447 -0.16341 0.35598 0.19454 2 1PX 0.00475 0.10053 -0.04689 0.03778 0.05233 3 1PY -0.00079 -0.01982 0.01453 -0.06050 0.13276 4 1PZ 0.00206 0.05061 -0.02434 0.01930 0.02719 5 2 C 1S 0.01234 0.31332 -0.14639 0.12575 0.39193 6 1PX 0.00714 0.03505 0.00818 -0.14048 0.02507 7 1PY -0.00487 -0.10196 0.05336 -0.09071 0.00508 8 1PZ 0.00258 0.01687 0.00182 -0.06991 0.01298 9 3 C 1S 0.04703 0.38664 -0.09383 -0.29620 0.27743 10 1PX 0.02075 -0.01402 0.05370 -0.17129 -0.05059 11 1PY -0.01161 -0.05883 0.02785 -0.02851 0.20613 12 1PZ 0.00198 -0.02346 0.01597 -0.07351 -0.03552 13 4 C 1S 0.06749 0.38693 -0.10605 -0.27091 -0.31982 14 1PX 0.02935 -0.04239 0.05035 -0.15111 -0.04395 15 1PY 0.00787 0.04435 0.00587 -0.07190 0.19086 16 1PZ -0.00165 -0.03435 0.01765 -0.06425 -0.00617 17 5 C 1S 0.02044 0.31352 -0.15232 0.15301 -0.36895 18 1PX 0.01011 -0.00935 0.02580 -0.16206 -0.04617 19 1PY 0.00878 0.11233 -0.04612 0.01500 -0.01341 20 1PZ 0.00328 -0.00476 0.01081 -0.07968 -0.02225 21 6 C 1S 0.00815 0.29039 -0.16792 0.37551 -0.14890 22 1PX 0.00532 0.08267 -0.03734 0.01595 -0.09563 23 1PY 0.00230 0.06404 -0.03371 0.06206 0.10134 24 1PZ 0.00229 0.04143 -0.01940 0.00851 -0.04709 25 7 H 1S 0.03051 0.07831 0.01718 -0.15476 0.09022 26 8 H 1S 0.00115 0.08086 -0.05037 0.13529 0.07827 27 9 H 1S 0.00348 0.09743 -0.04402 0.02715 0.18068 28 10 C 1S 0.03903 0.20251 0.00420 -0.35197 0.29782 29 1PX 0.00704 -0.05692 0.03670 0.04906 -0.08985 30 1PY -0.02376 -0.08028 0.00043 0.08843 -0.01651 31 1PZ -0.00396 -0.02787 -0.00590 0.00472 -0.03658 32 11 C 1S 0.09247 0.17710 -0.02939 -0.29951 -0.30795 33 1PX 0.01508 -0.09345 0.01914 0.07319 0.10422 34 1PY 0.02790 0.04498 0.00929 -0.06395 0.01429 35 1PZ -0.02721 -0.03525 0.00459 0.01836 0.03990 36 12 H 1S 0.00777 0.09560 -0.04691 0.04019 -0.16973 37 13 H 1S 0.00148 0.08376 -0.05254 0.14490 -0.06084 38 14 H 1S 0.03373 0.05443 -0.01883 -0.10068 -0.13833 39 15 O 1S 0.40301 0.17233 0.59207 0.15132 0.03338 40 1PX 0.10521 -0.01916 0.04835 0.06495 -0.01665 41 1PY -0.21446 -0.04578 -0.17578 -0.05216 0.01446 42 1PZ 0.01634 0.01603 -0.00723 -0.04666 0.01550 43 16 H 1S 0.00919 0.06775 0.00091 -0.12345 0.14049 44 17 H 1S 0.05520 0.06382 -0.00561 -0.13606 -0.09488 45 18 S 1S 0.62413 -0.03482 0.04121 0.03671 -0.00783 46 1PX 0.15322 -0.15560 -0.28712 0.00747 0.03910 47 1PY 0.12468 0.09541 0.32012 0.08974 0.01914 48 1PZ 0.11733 -0.01005 -0.05771 -0.04703 -0.01498 49 1D 0 -0.05504 0.00333 -0.01129 -0.01131 -0.00327 50 1D+1 0.02967 -0.01634 -0.02717 0.00320 0.00484 51 1D-1 -0.01115 0.00665 0.01362 0.00006 0.00207 52 1D+2 0.00545 -0.02479 -0.07262 -0.01774 0.00298 53 1D-2 -0.07479 0.00616 -0.00818 -0.01074 -0.00621 54 19 O 1S 0.47653 -0.24408 -0.49697 -0.03438 0.04954 55 1PX -0.23621 0.07414 0.13655 0.01028 -0.00386 56 1PY 0.11710 -0.02570 -0.02515 0.01212 0.00986 57 1PZ -0.06833 0.03244 0.05105 -0.00947 -0.00913 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74768 -0.71678 1 1 C 1S -0.25337 0.30969 0.09791 -0.16776 0.18875 2 1PX -0.03508 -0.12680 -0.06212 0.05786 -0.07496 3 1PY -0.20858 -0.13696 -0.22855 -0.06902 0.10496 4 1PZ -0.01928 -0.06664 -0.03097 0.02952 -0.03903 5 2 C 1S -0.29640 -0.17197 -0.28255 0.08110 -0.10917 6 1PX 0.14321 -0.15737 0.06830 0.15532 -0.19430 7 1PY 0.05003 -0.02312 -0.18796 0.05888 -0.06538 8 1PZ 0.07047 -0.08486 0.03766 0.08278 -0.10094 9 3 C 1S 0.10517 -0.20156 0.22713 0.13985 -0.15584 10 1PX 0.14444 0.18321 0.10339 -0.08939 0.12490 11 1PY 0.13547 0.11250 -0.28260 0.08297 -0.06003 12 1PZ 0.06293 0.08342 0.06118 -0.03754 0.06834 13 4 C 1S -0.15307 -0.16655 0.20026 -0.16260 0.13017 14 1PX -0.14889 0.23833 -0.02315 0.05170 -0.10685 15 1PY 0.04239 -0.03093 0.31807 0.09733 -0.10794 16 1PZ -0.06095 0.10572 0.00151 0.00069 -0.07646 17 5 C 1S 0.26834 -0.20911 -0.29715 -0.04863 0.12729 18 1PX -0.17807 -0.11895 -0.02565 -0.16421 0.19341 19 1PY -0.03351 -0.05227 0.20079 -0.04619 0.03842 20 1PZ -0.08746 -0.06513 -0.00813 -0.09059 0.09389 21 6 C 1S 0.30818 0.26573 0.10561 0.14539 -0.19177 22 1PX 0.08557 -0.18385 -0.14762 -0.00134 0.05210 23 1PY -0.16064 0.08743 0.17027 -0.11661 0.12764 24 1PZ 0.04253 -0.09417 -0.07206 -0.00369 0.02523 25 7 H 1S 0.16105 0.18874 -0.07485 -0.11660 0.17108 26 8 H 1S -0.12189 0.19839 0.04967 -0.12425 0.15279 27 9 H 1S -0.12272 -0.06708 -0.24895 0.04957 -0.06185 28 10 C 1S 0.37824 0.26298 -0.15398 -0.11636 0.20962 29 1PX -0.01654 0.09878 -0.03094 -0.14313 0.11433 30 1PY 0.00057 0.04045 -0.18318 -0.06414 0.09307 31 1PZ -0.00078 0.05377 0.00329 -0.01968 0.09786 32 11 C 1S -0.32727 0.32719 -0.16772 0.10094 -0.24096 33 1PX 0.03949 0.09165 -0.07832 0.16431 -0.11445 34 1PY 0.00041 0.01057 0.15467 0.00905 0.03071 35 1PZ 0.01144 0.05288 -0.03180 0.01547 -0.11701 36 12 H 1S 0.11189 -0.08052 -0.25494 -0.02142 0.06552 37 13 H 1S 0.15553 0.17755 0.05646 0.11267 -0.16632 38 14 H 1S -0.14468 0.15787 -0.17706 0.06745 -0.15043 39 15 O 1S 0.05049 -0.04617 -0.03671 -0.41148 -0.30341 40 1PX -0.03125 -0.04680 0.00923 0.08626 0.05598 41 1PY 0.03600 0.02007 -0.03590 -0.24661 -0.16207 42 1PZ 0.03224 0.06667 -0.02040 -0.03961 0.01665 43 16 H 1S 0.17367 0.12866 -0.17568 -0.08338 0.13066 44 17 H 1S -0.12880 0.21034 -0.07592 0.10790 -0.17719 45 18 S 1S -0.03711 0.01417 0.00796 0.41395 0.31694 46 1PX 0.04397 -0.04526 0.00498 -0.07478 -0.00700 47 1PY 0.01865 -0.04692 0.01637 -0.03752 -0.00532 48 1PZ -0.01787 0.06677 -0.02189 0.00015 -0.04347 49 1D 0 -0.00343 0.01118 -0.00360 0.00861 -0.00013 50 1D+1 0.00511 -0.00717 0.00103 -0.00661 -0.00163 51 1D-1 0.00400 0.00232 0.00041 -0.00335 0.00608 52 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00242 53 1D-2 -0.00601 0.00887 -0.00420 0.00765 0.00220 54 19 O 1S 0.06762 -0.04544 0.00980 -0.41216 -0.29638 55 1PX 0.00663 -0.01564 0.00520 -0.19168 -0.15644 56 1PY 0.00847 -0.01254 0.00732 0.05161 0.06851 57 1PZ -0.00957 0.02528 -0.01154 -0.04639 -0.07751 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 1 1 C 1S -0.04183 -0.02306 0.19246 0.01160 -0.01723 2 1PX 0.32493 0.00225 -0.13980 0.00299 -0.14038 3 1PY -0.04233 0.31659 0.03664 0.02907 0.02784 4 1PZ 0.16627 0.00452 -0.07112 0.09381 -0.02213 5 2 C 1S -0.00205 0.07564 -0.17456 -0.00559 0.01401 6 1PX -0.00478 -0.25133 0.03363 -0.08447 0.05733 7 1PY -0.27970 0.06210 -0.22375 -0.04684 0.00827 8 1PZ -0.00072 -0.12401 0.01626 0.08629 0.08608 9 3 C 1S -0.09592 -0.01551 0.21243 0.01720 0.06751 10 1PX -0.11850 0.18831 0.11583 -0.07686 -0.14027 11 1PY -0.14140 -0.20249 0.13188 0.00400 -0.14854 12 1PZ -0.05576 0.10833 0.04900 0.23940 0.02317 13 4 C 1S -0.10299 -0.02735 -0.21073 -0.00372 0.03512 14 1PX -0.15025 0.07587 -0.14924 -0.06066 -0.17239 15 1PY 0.07303 0.27014 0.03601 0.01855 0.08694 16 1PZ -0.06406 0.05655 -0.06076 0.23562 0.05460 17 5 C 1S -0.00752 0.07970 0.17719 0.00426 0.00149 18 1PX -0.12528 -0.20476 0.06596 -0.09697 0.06556 19 1PY 0.25009 -0.18300 -0.20865 -0.02376 -0.07555 20 1PZ -0.05738 -0.09877 0.03369 0.08256 0.11033 21 6 C 1S -0.03269 -0.03112 -0.18268 -0.00428 -0.02843 22 1PX 0.27513 0.12697 0.10998 0.00960 -0.16898 23 1PY 0.18980 -0.27659 0.12774 -0.00342 -0.10031 24 1PZ 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-0.01023 44 17 H 1S 0.18725 0.13681 0.10474 0.11336 0.08600 45 18 S 1S -0.00360 -0.03348 -0.02013 -0.07740 -0.01227 46 1PX -0.01563 -0.05019 -0.02918 0.20607 0.31410 47 1PY -0.03578 0.00323 -0.01831 0.30814 -0.12394 48 1PZ 0.10652 0.12519 0.02459 -0.27353 0.02460 49 1D 0 0.01297 0.00984 0.00221 -0.01956 0.00900 50 1D+1 -0.00109 -0.00387 0.00299 -0.01030 0.02040 51 1D-1 0.00620 0.01343 -0.00594 -0.00224 -0.00241 52 1D+2 0.00130 0.00340 -0.00630 -0.03316 0.04817 53 1D-2 0.00734 -0.00049 -0.00743 0.03786 0.02841 54 19 O 1S -0.03602 0.03203 0.02088 0.06374 -0.31550 55 1PX -0.04662 0.01049 0.00252 0.27868 -0.38454 56 1PY -0.00605 -0.00707 -0.03695 0.20121 0.17808 57 1PZ 0.05933 0.09076 0.04091 -0.17356 -0.19036 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 1 1 C 1S -0.02297 -0.03169 0.03747 0.05231 0.02150 2 1PX -0.17137 -0.28860 0.16329 -0.09456 -0.01681 3 1PY -0.10717 -0.03477 -0.10613 0.05679 -0.30625 4 1PZ -0.05839 -0.13633 0.06923 -0.07940 0.14959 5 2 C 1S 0.02204 -0.06571 -0.00337 -0.07175 0.04169 6 1PX 0.15988 -0.05982 -0.04454 0.07653 0.06098 7 1PY 0.09065 0.44765 -0.00641 -0.10644 0.13163 8 1PZ 0.11885 -0.02126 -0.03988 -0.00672 0.19124 9 3 C 1S 0.02511 -0.03889 -0.03185 -0.00671 -0.05851 10 1PX -0.20680 0.13895 0.14175 -0.08174 -0.13452 11 1PY -0.06156 0.03757 0.26100 -0.05180 0.17107 12 1PZ -0.04435 0.09125 0.04451 -0.11530 0.11269 13 4 C 1S 0.02190 0.05036 -0.03271 0.02936 -0.03620 14 1PX -0.19952 -0.19949 0.21618 0.09595 -0.00940 15 1PY -0.03159 -0.01130 -0.16551 0.11223 -0.15910 16 1PZ -0.06475 -0.05143 0.09514 0.05434 0.16815 17 5 C 1S 0.02206 0.06662 0.00117 0.05271 0.06196 18 1PX 0.19076 -0.11510 -0.05730 -0.08158 0.08317 19 1PY -0.00748 0.43537 -0.00568 -0.11334 -0.10035 20 1PZ 0.12516 -0.02577 -0.03864 -0.04609 0.21004 21 6 C 1S -0.02333 0.02695 0.03764 -0.05881 0.00800 22 1PX -0.20308 0.22861 0.12252 0.10159 -0.11270 23 1PY 0.01514 0.07471 0.17683 -0.02857 0.30330 24 1PZ -0.07569 0.13369 0.05222 0.03696 0.10514 25 7 H 1S 0.11018 -0.09508 -0.11405 -0.27054 0.09132 26 8 H 1S 0.09390 0.19811 -0.12681 0.12679 -0.08604 27 9 H 1S 0.04867 0.29749 -0.00163 -0.11613 0.09890 28 10 C 1S -0.02899 -0.02076 -0.01276 -0.02966 -0.03303 29 1PX 0.12109 -0.11883 -0.16007 -0.17491 0.02598 30 1PY 0.07112 -0.04012 -0.19333 0.42928 -0.11914 31 1PZ 0.10514 -0.05701 -0.09978 -0.26524 0.13859 32 11 C 1S -0.04932 0.01752 0.00553 0.03640 -0.03573 33 1PX 0.14355 0.15052 -0.23127 0.02177 -0.04190 34 1PY 0.00269 0.00557 0.08239 0.42863 0.35501 35 1PZ 0.06613 0.12166 -0.08428 0.12040 0.14599 36 12 H 1S 0.05583 -0.28767 -0.01042 0.08340 0.13060 37 13 H 1S 0.10245 -0.16874 -0.14375 -0.08174 -0.11743 38 14 H 1S -0.00231 0.02402 -0.09941 -0.26705 -0.26893 39 15 O 1S -0.16451 0.02512 0.01460 -0.00383 0.05783 40 1PX 0.19829 0.01107 0.20881 0.02435 -0.17637 41 1PY -0.20175 0.03691 0.17311 0.03483 -0.02625 42 1PZ 0.33172 -0.03083 0.28037 -0.05405 -0.05889 43 16 H 1S 0.00421 -0.01014 -0.11660 0.35520 -0.13448 44 17 H 1S 0.08130 0.12170 -0.09433 0.22140 0.17231 45 18 S 1S -0.08461 -0.01279 -0.09969 -0.00942 0.04063 46 1PX -0.06158 0.02728 0.21433 0.00941 -0.10209 47 1PY 0.22063 -0.00730 0.14116 0.03337 -0.15834 48 1PZ 0.34475 0.01222 0.26331 0.04905 -0.03994 49 1D 0 0.02519 0.00339 0.01996 0.01326 -0.00744 50 1D+1 0.00740 0.00589 0.02287 0.00839 -0.00144 51 1D-1 0.03561 -0.00643 0.02981 -0.00828 -0.01528 52 1D+2 -0.04119 0.00033 0.02528 0.00631 -0.00607 53 1D-2 0.03920 0.00125 0.06339 0.01592 -0.05732 54 19 O 1S 0.08884 -0.02425 -0.14029 -0.00534 0.01099 55 1PX 0.13357 -0.03734 -0.13284 -0.00415 -0.10337 56 1PY 0.13589 0.01142 0.36543 0.06519 -0.26204 57 1PZ 0.40527 0.00893 0.15471 0.07325 -0.04531 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 1 1 C 1S -0.00073 -0.02942 0.00120 0.01654 -0.00456 2 1PX -0.11175 0.29576 0.13531 0.05912 -0.06691 3 1PY 0.17376 0.04822 -0.01371 -0.28568 0.03159 4 1PZ 0.30566 0.09934 -0.15153 0.10407 -0.00096 5 2 C 1S -0.03160 -0.00257 -0.00447 -0.01520 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0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.633171 Mulliken charges: 1 1 C -0.221143 2 C -0.069774 3 C -0.142569 4 C 0.204510 5 C -0.259795 6 C -0.055102 7 H 0.147593 8 H 0.154485 9 H 0.143320 10 C -0.089136 11 C -0.543453 12 H 0.160586 13 H 0.141272 14 H 0.176693 15 O -0.638793 16 H 0.147762 17 H 0.178582 18 S 1.198134 19 O -0.633171 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066658 2 C 0.073546 3 C -0.142569 4 C 0.204510 5 C -0.099209 6 C 0.086170 10 C 0.206219 11 C -0.188178 15 O -0.638793 18 S 1.198134 19 O -0.633171 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8201 Y= 0.5586 Z= -0.3807 Tot= 2.9000 N-N= 3.373160958519D+02 E-N=-6.031489646771D+02 KE=-3.430472706359D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168741 -0.903631 2 O -1.101674 -1.079829 3 O -1.080567 -0.893081 4 O -1.018449 -1.014052 5 O -0.992431 -1.003332 6 O -0.905681 -0.908851 7 O -0.848905 -0.859793 8 O -0.775894 -0.777238 9 O -0.747678 -0.660433 10 O -0.716778 -0.679389 11 O -0.636857 -0.621374 12 O -0.613533 -0.578997 13 O -0.593755 -0.609627 14 O -0.561414 -0.453683 15 O -0.544898 -0.420780 16 O -0.540173 -0.425726 17 O -0.531517 -0.525534 18 O -0.518625 -0.427118 19 O -0.513117 -0.530800 20 O -0.496813 -0.469516 21 O -0.481656 -0.445771 22 O -0.457805 -0.442638 23 O -0.443674 -0.332509 24 O -0.436213 -0.436618 25 O -0.427618 -0.277557 26 O -0.401410 -0.384034 27 O -0.380388 -0.366196 28 O -0.343877 -0.288698 29 O -0.312835 -0.335558 30 V -0.038819 -0.289054 31 V -0.013124 -0.177981 32 V 0.022817 -0.163589 33 V 0.030638 -0.238933 34 V 0.040732 -0.195689 35 V 0.088663 -0.205844 36 V 0.100917 -0.068912 37 V 0.138645 -0.214489 38 V 0.140116 -0.210252 39 V 0.156067 -0.225793 40 V 0.165492 -0.197082 41 V 0.179587 -0.216216 42 V 0.185505 -0.207821 43 V 0.189864 -0.214368 44 V 0.203150 -0.217393 45 V 0.205691 -0.239004 46 V 0.209842 -0.244587 47 V 0.210876 -0.255882 48 V 0.212363 -0.238422 49 V 0.219697 -0.221973 50 V 0.221231 -0.212582 51 V 0.222688 -0.224489 52 V 0.234458 -0.256056 53 V 0.279214 -0.063811 54 V 0.288616 -0.119637 55 V 0.294510 -0.095717 56 V 0.299855 -0.102749 57 V 0.331061 -0.035810 Total kinetic energy from orbitals=-3.430472706359D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RPM6|ZDO|C8H8O2S1|GCW114|02-Feb-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||exo_DA_xyelene_02||0,1|C,-1.084001567,0. 2011210919,0.0000174492|C,-0.2037158067,1.1266407902,0.4497938517|C,1. 0409448238,0.7443616244,1.107449382|C,1.3411722954,-0.6776166536,1.240 2529632|C,0.36010609,-1.6262007846,0.7182068248|C,-0.7926731573,-1.210 1459424,0.1420043072|H,2.7934502781,1.5211007191,2.1274936592|H,-2.020 725669,0.4827743033,-0.4756335137|H,-0.4007424067,2.1942060299,0.34501 87294|C,1.9694295071,1.6943076467,1.4449504676|C,2.5570181113,-1.11593 8031,1.7001919653|H,0.588334708,-2.6854148182,0.8297985321|H,-1.531847 1007,-1.9192805149,-0.2310938564|H,2.8147071587,-2.1672229701,1.720233 6955|O,3.3862189657,1.1144949823,0.0406177791|H,1.860408193,2.73380982 09,1.1583653695|H,3.1725241532,-0.5404990352,2.3838600084|S,3.91040350 25,-0.2407616771,-0.0088435194|O,5.1810317705,-0.7238790714,0.42809161 52||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=4.796e-009|R MSF=3.323e-006|Dipole=-1.1093681,0.2201209,-0.1502574|PG=C01 [X(C8H8O2 S1)]||@ STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING: NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW TO HANDLE. Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 12:58:58 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\exo_DA_xyelene_02.chk" ----------------- exo_DA_xyelene_02 ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.084001567,0.2011210919,0.0000174492 C,0,-0.2037158067,1.1266407902,0.4497938517 C,0,1.0409448238,0.7443616244,1.107449382 C,0,1.3411722954,-0.6776166536,1.2402529632 C,0,0.36010609,-1.6262007846,0.7182068248 C,0,-0.7926731573,-1.2101459424,0.1420043072 H,0,2.7934502781,1.5211007191,2.1274936592 H,0,-2.020725669,0.4827743033,-0.4756335137 H,0,-0.4007424067,2.1942060299,0.3450187294 C,0,1.9694295071,1.6943076467,1.4449504676 C,0,2.5570181113,-1.115938031,1.7001919653 H,0,0.588334708,-2.6854148182,0.8297985321 H,0,-1.5318471007,-1.9192805149,-0.2310938564 H,0,2.8147071587,-2.1672229701,1.7202336955 O,0,3.3862189657,1.1144949823,0.0406177791 H,0,1.860408193,2.7338098209,1.1583653695 H,0,3.1725241532,-0.5404990352,2.3838600084 S,0,3.9104035025,-0.2407616771,-0.0088435194 O,0,5.1810317705,-0.7238790714,0.4280916152 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4587 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3705 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4611 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3718 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3543 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0839 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.2072 calculate D2E/DX2 analytically ! ! R15 R(10,15) 2.0774 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0838 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0826 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0851 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.4539 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.183 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8777 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.9393 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6884 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3092 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9992 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.1585 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4927 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.9022 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5121 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.6119 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4945 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6094 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0023 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3786 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8244 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.646 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.5296 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 124.0093 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 95.8604 calculate D2E/DX2 analytically ! ! A21 A(3,10,16) 122.1091 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 113.3442 calculate D2E/DX2 analytically ! ! A23 A(15,10,16) 99.0647 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 121.8328 calculate D2E/DX2 analytically ! ! A25 A(4,11,17) 122.9935 calculate D2E/DX2 analytically ! ! A26 A(14,11,17) 111.6109 calculate D2E/DX2 analytically ! ! A27 A(7,15,18) 107.4998 calculate D2E/DX2 analytically ! ! A28 A(10,15,18) 121.9404 calculate D2E/DX2 analytically ! ! A29 A(15,18,19) 128.7409 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.172 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.4953 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.9442 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.3884 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2766 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7721 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.6116 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3396 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.692 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 174.0934 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -178.948 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.5465 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8036 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.1374 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -173.1726 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2316 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 165.2092 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -110.3779 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,16) -5.8182 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -22.5996 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 61.8133 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,16) 166.373 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.579 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.4602 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -173.6029 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 7.5159 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -174.6541 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,17) 28.4313 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -1.9209 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,17) -158.8354 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.155 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.8957 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.9874 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.0633 calculate D2E/DX2 analytically ! ! D35 D(3,10,15,18) -56.6382 calculate D2E/DX2 analytically ! ! D36 D(16,10,15,18) 179.4815 calculate D2E/DX2 analytically ! ! D37 D(7,15,18,19) -76.2996 calculate D2E/DX2 analytically ! ! D38 D(10,15,18,19) -104.2921 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.084002 0.201121 0.000017 2 6 0 -0.203716 1.126641 0.449794 3 6 0 1.040945 0.744362 1.107449 4 6 0 1.341172 -0.677617 1.240253 5 6 0 0.360106 -1.626201 0.718207 6 6 0 -0.792673 -1.210146 0.142004 7 1 0 2.793450 1.521101 2.127494 8 1 0 -2.020726 0.482774 -0.475634 9 1 0 -0.400742 2.194206 0.345019 10 6 0 1.969430 1.694308 1.444950 11 6 0 2.557018 -1.115938 1.700192 12 1 0 0.588335 -2.685415 0.829799 13 1 0 -1.531847 -1.919281 -0.231094 14 1 0 2.814707 -2.167223 1.720234 15 8 0 3.386219 1.114495 0.040618 16 1 0 1.860408 2.733810 1.158365 17 1 0 3.172524 -0.540499 2.383860 18 16 0 3.910404 -0.240762 -0.008844 19 8 0 5.181032 -0.723879 0.428092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354174 0.000000 3 C 2.457013 1.458708 0.000000 4 C 2.862138 2.503368 1.459382 0.000000 5 C 2.437283 2.822778 2.496922 1.461107 0.000000 6 C 1.448001 2.429440 2.848568 2.458258 1.354257 7 H 4.615532 3.457352 2.171426 2.780407 4.220517 8 H 1.087669 2.138342 3.456647 3.948814 3.397262 9 H 2.135007 1.090639 2.182158 3.476072 3.913268 10 C 3.693356 2.456653 1.370543 2.462241 3.760832 11 C 4.228742 3.770187 2.471950 1.371842 2.459895 12 H 3.437635 3.911971 3.470636 2.183229 1.089255 13 H 2.179468 3.391928 3.937759 3.458443 2.136950 14 H 4.875257 4.644829 3.463966 2.149561 2.705888 15 O 4.562759 3.613199 2.602967 2.972037 4.138587 16 H 4.052879 2.710290 2.152212 3.451687 4.631883 17 H 4.934645 4.233080 2.797092 2.163444 3.444248 18 S 5.013923 4.359600 3.232703 2.889988 3.879775 19 O 6.347402 5.693892 4.444950 3.925082 4.913214 6 7 8 9 10 6 C 0.000000 7 H 4.925663 0.000000 8 H 2.180727 5.570519 0.000000 9 H 3.432847 3.719295 2.495359 0.000000 10 C 4.214585 1.083917 4.591056 2.660350 0.000000 11 C 3.695572 2.681876 5.314681 4.641325 2.882341 12 H 2.134634 4.923548 4.306828 5.002398 4.633336 13 H 1.090162 6.008940 2.463467 4.304890 5.303403 14 H 4.052160 3.710801 5.935127 5.590384 3.962536 15 O 4.783030 2.207205 5.468147 3.949622 2.077408 16 H 4.860722 1.811199 4.774967 2.462825 1.083781 17 H 4.604034 2.111780 6.016115 4.940012 2.706169 18 S 4.804310 2.985914 5.993304 4.963896 3.102481 19 O 6.000288 3.691673 7.357856 6.299073 4.146808 11 12 13 14 15 11 C 0.000000 12 H 2.663936 0.000000 13 H 4.592825 2.491511 0.000000 14 H 1.082592 2.453188 4.770921 0.000000 15 O 2.901136 4.784378 5.784894 3.730604 0.000000 16 H 3.949608 5.576210 5.923617 5.024590 2.489907 17 H 1.085071 3.700514 5.556090 1.792948 2.876709 18 S 2.349125 4.209013 5.699554 2.810963 1.453938 19 O 2.942346 5.010175 6.850274 3.058164 2.598289 16 17 18 19 16 H 0.000000 17 H 3.734245 0.000000 18 S 3.796437 2.521773 0.000000 19 O 4.849273 2.809406 1.427869 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 -3.010593 0.271607 -0.592845 2 6 0 -2.130439 1.197385 -0.143340 3 6 0 -0.885377 0.815468 0.513765 4 6 0 -0.584606 -0.606420 0.646304 5 6 0 -1.565561 -1.555290 0.124569 6 6 0 -2.718721 -1.139574 -0.451117 7 1 0 0.867282 1.592709 1.533163 8 1 0 -3.947609 0.552985 -1.068082 9 1 0 -2.327876 2.264892 -0.247929 10 6 0 0.042921 1.765700 0.850977 11 6 0 0.631580 -1.044369 1.105699 12 1 0 -1.336923 -2.614436 0.235962 13 1 0 -3.457805 -1.848926 -0.823981 14 1 0 0.889638 -2.095567 1.125531 15 8 0 1.459330 1.186512 -0.553997 16 1 0 -0.066576 2.805193 0.564539 17 1 0 1.247170 -0.468786 1.789170 18 16 0 1.983960 -0.168559 -0.603808 19 8 0 3.254934 -0.651283 -0.167444 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113560 0.6908561 0.5919406 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.689195335150 0.513262625102 -1.120314421917 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 -4.025947052620 2.262729030093 -0.270873268006 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.673119304396 1.541011757604 0.970874864507 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.104745191017 -1.145967396013 1.221338302015 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 -2.958482202192 -2.939071232249 0.235401337847 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.137637809883 -2.153482699739 -0.852488180160 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 1.638925822076 3.009783672235 2.897259015972 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 -7.459900387547 1.044990445628 -2.018382375849 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -4.399047916525 4.280026427481 -0.468517050049 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 C10 Shell 10 SP 6 bf 28 - 31 0.081108427904 3.336689417408 1.608113454620 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 C11 Shell 11 SP 6 bf 32 - 35 1.193512844643 -1.973570989428 2.089468369485 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 36 - 36 -2.526418189806 -4.940568150605 0.445903854943 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 37 - 37 -6.534304186301 -3.493963167587 -1.557098026259 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 H14 Shell 14 S 6 bf 38 - 38 1.681172541660 -3.960047920391 2.126945052885 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 O15 Shell 15 SP 6 bf 39 - 42 2.757734723833 2.242183605627 -1.046901966730 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 H16 Shell 16 S 6 bf 43 - 43 -0.125809957101 5.301046293832 1.066824871573 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 H17 Shell 17 S 6 bf 44 - 44 2.356809463409 -0.885876639860 3.381041563698 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 S18 Shell 18 SPD 6 bf 45 - 53 3.749141026612 -0.318530639026 -1.141031178730 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 O19 Shell 19 SP 6 bf 54 - 57 6.150934041243 -1.230746582250 -0.316423132968 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 337.3160958519 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 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\exo_DA_xyelene_02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -0.372778159448E-02 A.U. after 2 cycles NFock= 1 Conv=0.88D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16874 -1.10167 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14012 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10167 -1.08057 -1.01845 -0.99243 1 1 C 1S 0.00692 0.28447 -0.16341 0.35598 0.19454 2 1PX 0.00475 0.10053 -0.04689 0.03778 0.05233 3 1PY -0.00079 -0.01982 0.01453 -0.06050 0.13276 4 1PZ 0.00206 0.05061 -0.02434 0.01930 0.02719 5 2 C 1S 0.01234 0.31332 -0.14639 0.12575 0.39193 6 1PX 0.00714 0.03505 0.00818 -0.14048 0.02507 7 1PY -0.00487 -0.10196 0.05336 -0.09071 0.00508 8 1PZ 0.00258 0.01687 0.00182 -0.06991 0.01298 9 3 C 1S 0.04703 0.38664 -0.09383 -0.29620 0.27743 10 1PX 0.02075 -0.01402 0.05370 -0.17129 -0.05059 11 1PY -0.01161 -0.05883 0.02785 -0.02851 0.20613 12 1PZ 0.00198 -0.02346 0.01597 -0.07351 -0.03552 13 4 C 1S 0.06749 0.38693 -0.10605 -0.27091 -0.31982 14 1PX 0.02935 -0.04239 0.05035 -0.15111 -0.04395 15 1PY 0.00787 0.04435 0.00587 -0.07190 0.19086 16 1PZ -0.00165 -0.03435 0.01765 -0.06425 -0.00617 17 5 C 1S 0.02044 0.31352 -0.15232 0.15301 -0.36895 18 1PX 0.01011 -0.00935 0.02580 -0.16206 -0.04617 19 1PY 0.00878 0.11233 -0.04612 0.01500 -0.01341 20 1PZ 0.00328 -0.00476 0.01081 -0.07968 -0.02225 21 6 C 1S 0.00815 0.29039 -0.16792 0.37551 -0.14890 22 1PX 0.00532 0.08267 -0.03734 0.01595 -0.09563 23 1PY 0.00230 0.06404 -0.03371 0.06206 0.10134 24 1PZ 0.00229 0.04143 -0.01940 0.00851 -0.04709 25 7 H 1S 0.03051 0.07831 0.01718 -0.15476 0.09022 26 8 H 1S 0.00115 0.08086 -0.05037 0.13529 0.07827 27 9 H 1S 0.00348 0.09743 -0.04402 0.02715 0.18068 28 10 C 1S 0.03903 0.20251 0.00420 -0.35197 0.29782 29 1PX 0.00704 -0.05692 0.03670 0.04906 -0.08985 30 1PY -0.02376 -0.08028 0.00043 0.08843 -0.01651 31 1PZ -0.00396 -0.02787 -0.00590 0.00472 -0.03658 32 11 C 1S 0.09247 0.17710 -0.02939 -0.29951 -0.30795 33 1PX 0.01508 -0.09345 0.01914 0.07319 0.10422 34 1PY 0.02790 0.04498 0.00929 -0.06395 0.01429 35 1PZ -0.02721 -0.03525 0.00459 0.01836 0.03990 36 12 H 1S 0.00777 0.09560 -0.04691 0.04019 -0.16973 37 13 H 1S 0.00148 0.08376 -0.05254 0.14490 -0.06084 38 14 H 1S 0.03373 0.05443 -0.01883 -0.10068 -0.13833 39 15 O 1S 0.40301 0.17233 0.59207 0.15132 0.03338 40 1PX 0.10521 -0.01916 0.04835 0.06495 -0.01665 41 1PY -0.21446 -0.04578 -0.17578 -0.05216 0.01446 42 1PZ 0.01634 0.01603 -0.00723 -0.04666 0.01550 43 16 H 1S 0.00919 0.06775 0.00091 -0.12345 0.14049 44 17 H 1S 0.05520 0.06382 -0.00561 -0.13606 -0.09488 45 18 S 1S 0.62413 -0.03482 0.04121 0.03671 -0.00783 46 1PX 0.15322 -0.15560 -0.28712 0.00747 0.03910 47 1PY 0.12468 0.09541 0.32012 0.08974 0.01914 48 1PZ 0.11733 -0.01005 -0.05771 -0.04703 -0.01498 49 1D 0 -0.05504 0.00333 -0.01129 -0.01131 -0.00327 50 1D+1 0.02967 -0.01634 -0.02717 0.00320 0.00484 51 1D-1 -0.01115 0.00665 0.01362 0.00006 0.00207 52 1D+2 0.00545 -0.02479 -0.07262 -0.01774 0.00298 53 1D-2 -0.07479 0.00616 -0.00818 -0.01074 -0.00621 54 19 O 1S 0.47653 -0.24408 -0.49697 -0.03438 0.04954 55 1PX -0.23621 0.07414 0.13655 0.01028 -0.00386 56 1PY 0.11710 -0.02570 -0.02515 0.01212 0.00986 57 1PZ -0.06833 0.03244 0.05105 -0.00947 -0.00913 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74768 -0.71678 1 1 C 1S -0.25337 0.30969 0.09791 -0.16776 0.18875 2 1PX -0.03508 -0.12680 -0.06212 0.05786 -0.07496 3 1PY -0.20858 -0.13696 -0.22855 -0.06902 0.10496 4 1PZ -0.01928 -0.06664 -0.03097 0.02952 -0.03903 5 2 C 1S -0.29640 -0.17197 -0.28255 0.08110 -0.10917 6 1PX 0.14321 -0.15737 0.06830 0.15532 -0.19430 7 1PY 0.05003 -0.02312 -0.18796 0.05888 -0.06538 8 1PZ 0.07047 -0.08486 0.03766 0.08278 -0.10094 9 3 C 1S 0.10517 -0.20156 0.22713 0.13985 -0.15584 10 1PX 0.14444 0.18321 0.10339 -0.08939 0.12490 11 1PY 0.13547 0.11250 -0.28260 0.08297 -0.06003 12 1PZ 0.06293 0.08342 0.06118 -0.03754 0.06834 13 4 C 1S -0.15307 -0.16655 0.20026 -0.16260 0.13017 14 1PX -0.14889 0.23833 -0.02315 0.05170 -0.10685 15 1PY 0.04239 -0.03093 0.31807 0.09733 -0.10794 16 1PZ -0.06095 0.10572 0.00151 0.00069 -0.07646 17 5 C 1S 0.26834 -0.20911 -0.29715 -0.04863 0.12729 18 1PX -0.17807 -0.11895 -0.02565 -0.16421 0.19341 19 1PY -0.03351 -0.05227 0.20079 -0.04619 0.03842 20 1PZ -0.08746 -0.06513 -0.00813 -0.09059 0.09389 21 6 C 1S 0.30818 0.26573 0.10561 0.14539 -0.19177 22 1PX 0.08557 -0.18385 -0.14762 -0.00134 0.05210 23 1PY -0.16064 0.08743 0.17027 -0.11661 0.12764 24 1PZ 0.04253 -0.09417 -0.07206 -0.00369 0.02523 25 7 H 1S 0.16105 0.18874 -0.07485 -0.11660 0.17108 26 8 H 1S -0.12189 0.19839 0.04967 -0.12425 0.15279 27 9 H 1S -0.12272 -0.06708 -0.24895 0.04957 -0.06185 28 10 C 1S 0.37824 0.26298 -0.15398 -0.11636 0.20962 29 1PX -0.01654 0.09878 -0.03094 -0.14313 0.11433 30 1PY 0.00057 0.04045 -0.18318 -0.06414 0.09307 31 1PZ -0.00078 0.05377 0.00329 -0.01968 0.09786 32 11 C 1S -0.32727 0.32719 -0.16772 0.10094 -0.24096 33 1PX 0.03949 0.09165 -0.07832 0.16431 -0.11445 34 1PY 0.00041 0.01057 0.15467 0.00905 0.03071 35 1PZ 0.01144 0.05288 -0.03180 0.01547 -0.11701 36 12 H 1S 0.11189 -0.08052 -0.25494 -0.02142 0.06552 37 13 H 1S 0.15553 0.17755 0.05646 0.11267 -0.16632 38 14 H 1S -0.14468 0.15787 -0.17706 0.06745 -0.15043 39 15 O 1S 0.05049 -0.04617 -0.03671 -0.41148 -0.30341 40 1PX -0.03125 -0.04680 0.00923 0.08626 0.05598 41 1PY 0.03600 0.02007 -0.03590 -0.24661 -0.16207 42 1PZ 0.03224 0.06667 -0.02040 -0.03961 0.01665 43 16 H 1S 0.17367 0.12866 -0.17568 -0.08338 0.13066 44 17 H 1S -0.12880 0.21034 -0.07592 0.10790 -0.17719 45 18 S 1S -0.03711 0.01417 0.00796 0.41395 0.31694 46 1PX 0.04397 -0.04526 0.00498 -0.07478 -0.00700 47 1PY 0.01865 -0.04692 0.01637 -0.03752 -0.00532 48 1PZ -0.01787 0.06677 -0.02189 0.00015 -0.04347 49 1D 0 -0.00343 0.01118 -0.00360 0.00861 -0.00013 50 1D+1 0.00511 -0.00717 0.00103 -0.00661 -0.00163 51 1D-1 0.00400 0.00232 0.00041 -0.00335 0.00608 52 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00242 53 1D-2 -0.00601 0.00887 -0.00420 0.00765 0.00220 54 19 O 1S 0.06762 -0.04544 0.00980 -0.41216 -0.29638 55 1PX 0.00663 -0.01564 0.00520 -0.19168 -0.15644 56 1PY 0.00847 -0.01254 0.00732 0.05161 0.06851 57 1PZ -0.00957 0.02528 -0.01154 -0.04639 -0.07751 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 1 1 C 1S -0.04183 -0.02306 0.19246 0.01160 -0.01723 2 1PX 0.32493 0.00225 -0.13980 0.00299 -0.14038 3 1PY -0.04233 0.31659 0.03664 0.02907 0.02784 4 1PZ 0.16627 0.00452 -0.07112 0.09381 -0.02213 5 2 C 1S -0.00205 0.07564 -0.17456 -0.00559 0.01401 6 1PX -0.00478 -0.25133 0.03363 -0.08447 0.05733 7 1PY -0.27970 0.06210 -0.22375 -0.04684 0.00827 8 1PZ -0.00072 -0.12401 0.01626 0.08629 0.08608 9 3 C 1S -0.09592 -0.01551 0.21243 0.01720 0.06751 10 1PX -0.11850 0.18831 0.11583 -0.07686 -0.14027 11 1PY -0.14140 -0.20249 0.13188 0.00400 -0.14854 12 1PZ -0.05576 0.10833 0.04900 0.23940 0.02317 13 4 C 1S -0.10299 -0.02735 -0.21073 -0.00372 0.03512 14 1PX -0.15025 0.07587 -0.14924 -0.06066 -0.17239 15 1PY 0.07303 0.27014 0.03601 0.01855 0.08694 16 1PZ -0.06406 0.05655 -0.06076 0.23562 0.05460 17 5 C 1S -0.00752 0.07970 0.17719 0.00426 0.00149 18 1PX -0.12528 -0.20476 0.06596 -0.09697 0.06556 19 1PY 0.25009 -0.18300 -0.20865 -0.02376 -0.07555 20 1PZ -0.05738 -0.09877 0.03369 0.08256 0.11033 21 6 C 1S -0.03269 -0.03112 -0.18268 -0.00428 -0.02843 22 1PX 0.27513 0.12697 0.10998 0.00960 -0.16898 23 1PY 0.18980 -0.27659 0.12774 -0.00342 -0.10031 24 1PZ 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-0.01023 44 17 H 1S 0.18725 0.13681 0.10474 0.11336 0.08600 45 18 S 1S -0.00360 -0.03348 -0.02013 -0.07740 -0.01227 46 1PX -0.01563 -0.05019 -0.02918 0.20607 0.31410 47 1PY -0.03578 0.00323 -0.01831 0.30814 -0.12394 48 1PZ 0.10652 0.12519 0.02459 -0.27353 0.02460 49 1D 0 0.01297 0.00984 0.00221 -0.01956 0.00900 50 1D+1 -0.00109 -0.00387 0.00299 -0.01030 0.02040 51 1D-1 0.00620 0.01343 -0.00594 -0.00224 -0.00241 52 1D+2 0.00130 0.00340 -0.00630 -0.03316 0.04817 53 1D-2 0.00734 -0.00049 -0.00743 0.03786 0.02841 54 19 O 1S -0.03602 0.03203 0.02088 0.06374 -0.31550 55 1PX -0.04662 0.01049 0.00252 0.27868 -0.38454 56 1PY -0.00605 -0.00707 -0.03695 0.20121 0.17808 57 1PZ 0.05933 0.09076 0.04091 -0.17356 -0.19036 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 1 1 C 1S -0.02297 -0.03169 0.03747 0.05231 0.02150 2 1PX -0.17137 -0.28860 0.16329 -0.09456 -0.01681 3 1PY -0.10717 -0.03477 -0.10613 0.05679 -0.30625 4 1PZ -0.05839 -0.13633 0.06923 -0.07940 0.14959 5 2 C 1S 0.02204 -0.06571 -0.00337 -0.07175 0.04169 6 1PX 0.15988 -0.05982 -0.04454 0.07653 0.06098 7 1PY 0.09065 0.44765 -0.00641 -0.10644 0.13163 8 1PZ 0.11885 -0.02126 -0.03988 -0.00672 0.19124 9 3 C 1S 0.02511 -0.03889 -0.03185 -0.00671 -0.05851 10 1PX -0.20680 0.13895 0.14175 -0.08174 -0.13452 11 1PY -0.06156 0.03757 0.26100 -0.05180 0.17107 12 1PZ -0.04435 0.09125 0.04451 -0.11530 0.11269 13 4 C 1S 0.02190 0.05036 -0.03271 0.02936 -0.03620 14 1PX -0.19952 -0.19949 0.21618 0.09595 -0.00940 15 1PY -0.03159 -0.01130 -0.16551 0.11223 -0.15910 16 1PZ -0.06475 -0.05143 0.09514 0.05434 0.16815 17 5 C 1S 0.02206 0.06662 0.00117 0.05271 0.06196 18 1PX 0.19076 -0.11510 -0.05730 -0.08158 0.08317 19 1PY -0.00748 0.43537 -0.00568 -0.11334 -0.10035 20 1PZ 0.12516 -0.02577 -0.03864 -0.04609 0.21004 21 6 C 1S -0.02333 0.02695 0.03764 -0.05881 0.00800 22 1PX -0.20308 0.22861 0.12252 0.10159 -0.11270 23 1PY 0.01514 0.07471 0.17683 -0.02857 0.30330 24 1PZ -0.07569 0.13369 0.05222 0.03696 0.10514 25 7 H 1S 0.11018 -0.09508 -0.11405 -0.27054 0.09132 26 8 H 1S 0.09390 0.19811 -0.12681 0.12679 -0.08604 27 9 H 1S 0.04867 0.29749 -0.00163 -0.11613 0.09890 28 10 C 1S -0.02899 -0.02076 -0.01276 -0.02966 -0.03303 29 1PX 0.12109 -0.11883 -0.16007 -0.17491 0.02598 30 1PY 0.07112 -0.04012 -0.19333 0.42928 -0.11914 31 1PZ 0.10514 -0.05701 -0.09978 -0.26524 0.13859 32 11 C 1S -0.04932 0.01752 0.00553 0.03640 -0.03573 33 1PX 0.14355 0.15052 -0.23127 0.02177 -0.04190 34 1PY 0.00269 0.00557 0.08239 0.42863 0.35501 35 1PZ 0.06613 0.12166 -0.08428 0.12040 0.14599 36 12 H 1S 0.05583 -0.28767 -0.01042 0.08340 0.13060 37 13 H 1S 0.10245 -0.16874 -0.14375 -0.08174 -0.11743 38 14 H 1S -0.00231 0.02402 -0.09941 -0.26705 -0.26893 39 15 O 1S -0.16451 0.02512 0.01460 -0.00383 0.05783 40 1PX 0.19829 0.01107 0.20881 0.02435 -0.17637 41 1PY -0.20175 0.03691 0.17311 0.03483 -0.02625 42 1PZ 0.33172 -0.03083 0.28037 -0.05405 -0.05889 43 16 H 1S 0.00421 -0.01014 -0.11660 0.35520 -0.13448 44 17 H 1S 0.08130 0.12170 -0.09433 0.22140 0.17231 45 18 S 1S -0.08461 -0.01279 -0.09969 -0.00942 0.04063 46 1PX -0.06158 0.02728 0.21433 0.00941 -0.10209 47 1PY 0.22063 -0.00730 0.14116 0.03337 -0.15834 48 1PZ 0.34475 0.01222 0.26331 0.04905 -0.03994 49 1D 0 0.02519 0.00339 0.01996 0.01326 -0.00744 50 1D+1 0.00740 0.00589 0.02287 0.00839 -0.00144 51 1D-1 0.03561 -0.00643 0.02981 -0.00828 -0.01528 52 1D+2 -0.04119 0.00033 0.02528 0.00631 -0.00607 53 1D-2 0.03920 0.00125 0.06339 0.01592 -0.05732 54 19 O 1S 0.08884 -0.02425 -0.14029 -0.00534 0.01099 55 1PX 0.13357 -0.03734 -0.13284 -0.00415 -0.10337 56 1PY 0.13589 0.01142 0.36543 0.06519 -0.26204 57 1PZ 0.40527 0.00893 0.15471 0.07325 -0.04531 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 1 1 C 1S -0.00073 -0.02942 0.00120 0.01654 -0.00456 2 1PX -0.11175 0.29576 0.13531 0.05912 -0.06691 3 1PY 0.17376 0.04822 -0.01371 -0.28568 0.03159 4 1PZ 0.30566 0.09934 -0.15153 0.10407 -0.00096 5 2 C 1S -0.03160 -0.00257 -0.00447 -0.01520 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0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.633171 Mulliken charges: 1 1 C -0.221143 2 C -0.069774 3 C -0.142569 4 C 0.204510 5 C -0.259795 6 C -0.055103 7 H 0.147593 8 H 0.154485 9 H 0.143320 10 C -0.089136 11 C -0.543453 12 H 0.160586 13 H 0.141272 14 H 0.176693 15 O -0.638793 16 H 0.147762 17 H 0.178582 18 S 1.198134 19 O -0.633171 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066658 2 C 0.073546 3 C -0.142569 4 C 0.204510 5 C -0.099209 6 C 0.086170 10 C 0.206219 11 C -0.188178 15 O -0.638793 18 S 1.198134 19 O -0.633171 APT charges: 1 1 C -0.438998 2 C 0.039197 3 C -0.430172 4 C 0.488916 5 C -0.407793 6 C 0.118587 7 H 0.129414 8 H 0.201005 9 H 0.161254 10 C 0.039430 11 C -0.885546 12 H 0.183924 13 H 0.172897 14 H 0.227719 15 O -0.536355 16 H 0.185733 17 H 0.186814 18 S 1.399839 19 O -0.835883 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.237993 2 C 0.200451 3 C -0.430172 4 C 0.488916 5 C -0.223869 6 C 0.291484 10 C 0.354577 11 C -0.471012 15 O -0.536355 18 S 1.399839 19 O -0.835883 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8201 Y= 0.5586 Z= -0.3807 Tot= 2.9000 N-N= 3.373160958519D+02 E-N=-6.031489646745D+02 KE=-3.430472706473D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168741 -0.903631 2 O -1.101674 -1.079829 3 O -1.080567 -0.893081 4 O -1.018449 -1.014052 5 O -0.992431 -1.003332 6 O -0.905681 -0.908851 7 O -0.848905 -0.859793 8 O -0.775894 -0.777238 9 O -0.747678 -0.660433 10 O -0.716778 -0.679389 11 O -0.636857 -0.621374 12 O -0.613533 -0.578997 13 O -0.593755 -0.609627 14 O -0.561414 -0.453683 15 O -0.544898 -0.420780 16 O -0.540173 -0.425726 17 O -0.531517 -0.525534 18 O -0.518625 -0.427118 19 O -0.513117 -0.530800 20 O -0.496813 -0.469516 21 O -0.481656 -0.445771 22 O -0.457805 -0.442638 23 O -0.443674 -0.332509 24 O -0.436213 -0.436618 25 O -0.427618 -0.277557 26 O -0.401410 -0.384034 27 O -0.380388 -0.366196 28 O -0.343877 -0.288698 29 O -0.312835 -0.335558 30 V -0.038819 -0.289054 31 V -0.013124 -0.177981 32 V 0.022817 -0.163589 33 V 0.030638 -0.238933 34 V 0.040732 -0.195689 35 V 0.088663 -0.205844 36 V 0.100917 -0.068912 37 V 0.138645 -0.214489 38 V 0.140116 -0.210252 39 V 0.156067 -0.225793 40 V 0.165492 -0.197082 41 V 0.179587 -0.216216 42 V 0.185505 -0.207821 43 V 0.189864 -0.214368 44 V 0.203150 -0.217393 45 V 0.205691 -0.239004 46 V 0.209842 -0.244587 47 V 0.210876 -0.255882 48 V 0.212363 -0.238422 49 V 0.219697 -0.221973 50 V 0.221231 -0.212582 51 V 0.222688 -0.224489 52 V 0.234458 -0.256056 53 V 0.279214 -0.063811 54 V 0.288616 -0.119637 55 V 0.294510 -0.095717 56 V 0.299855 -0.102749 57 V 0.331061 -0.035810 Total kinetic energy from orbitals=-3.430472706473D+01 Exact polarizability: 159.970 -11.120 117.255 17.456 0.058 47.189 Approx polarizability: 127.263 -14.941 106.599 18.812 -1.836 37.926 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -351.7079 -1.4961 -0.4900 -0.4346 0.0996 0.4867 Low frequencies --- 1.2360 66.1076 96.0074 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2708903 37.4169224 41.2757746 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -351.7079 66.1076 96.0074 Red. masses -- 7.2546 7.5120 5.8484 Frc consts -- 0.5287 0.0193 0.0318 IR Inten -- 33.3516 3.0372 0.9185 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 2 6 0.05 -0.01 0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 3 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 4 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 5 6 0.02 0.02 0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 6 6 -0.01 0.02 0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 7 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 8 1 0.00 0.03 0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 9 1 0.05 -0.01 0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 10 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 11 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 12 1 0.00 0.02 0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 13 1 0.00 0.00 0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 14 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 -0.06 -0.07 -0.18 15 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 0.18 0.11 0.17 16 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 17 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 18 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 0.13 0.10 0.00 19 8 -0.02 0.05 0.02 0.12 0.22 0.34 0.09 -0.04 -0.03 4 5 6 A A A Frequencies -- 107.7779 158.3478 218.2917 Red. masses -- 4.9991 13.1331 5.5482 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9408 6.9534 38.8318 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.07 -0.16 0.09 -0.05 0.04 -0.03 0.02 0.10 2 6 0.17 0.01 -0.11 0.11 -0.04 -0.02 0.06 -0.03 0.03 3 6 0.06 -0.06 0.06 0.11 -0.03 -0.01 0.09 -0.09 -0.07 4 6 -0.03 -0.08 0.08 0.10 -0.04 -0.05 -0.05 -0.10 0.06 5 6 -0.13 -0.02 0.16 0.07 -0.05 0.03 -0.03 -0.05 -0.09 6 6 -0.04 0.05 0.04 0.05 -0.05 0.08 -0.02 0.01 -0.06 7 1 0.06 -0.16 0.12 0.11 -0.06 0.00 0.12 -0.06 -0.13 8 1 0.24 0.12 -0.33 0.08 -0.04 0.04 -0.08 0.08 0.25 9 1 0.29 0.02 -0.22 0.12 -0.04 -0.06 0.09 -0.02 0.07 10 6 0.07 -0.10 0.12 0.07 -0.03 0.05 0.18 -0.11 -0.22 11 6 -0.03 -0.14 0.02 0.11 -0.04 -0.13 -0.18 -0.13 0.32 12 1 -0.27 -0.04 0.32 0.07 -0.05 0.05 -0.02 -0.06 -0.21 13 1 -0.11 0.09 0.08 0.00 -0.05 0.16 -0.01 0.05 -0.16 14 1 -0.07 -0.15 -0.02 0.16 -0.04 -0.20 -0.18 -0.13 0.37 15 8 -0.16 -0.04 -0.10 0.12 0.22 -0.12 0.04 0.13 -0.09 16 1 0.11 -0.09 0.17 0.04 -0.01 0.13 0.22 -0.13 -0.33 17 1 0.06 -0.17 -0.05 0.17 -0.08 -0.15 -0.15 -0.08 0.22 18 16 -0.03 0.01 -0.06 -0.11 0.14 -0.18 -0.01 0.13 0.06 19 8 0.03 0.25 0.04 -0.47 -0.23 0.49 -0.04 0.00 -0.08 7 8 9 A A A Frequencies -- 239.2829 291.8133 303.9890 Red. masses -- 3.7029 10.5498 10.8878 Frc consts -- 0.1249 0.5293 0.5928 IR Inten -- 8.3012 42.1491 109.5438 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.12 -0.05 -0.02 0.06 0.04 -0.02 -0.04 2 6 -0.12 -0.01 0.19 -0.03 0.00 -0.01 -0.01 -0.03 0.07 3 6 -0.08 -0.01 0.12 -0.01 0.02 -0.06 0.04 -0.01 0.02 4 6 -0.09 0.00 0.13 -0.05 0.02 0.06 0.01 -0.03 -0.03 5 6 -0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 -0.02 0.05 6 6 0.04 -0.01 -0.15 0.03 -0.01 -0.06 -0.01 -0.02 -0.01 7 1 0.06 0.05 -0.14 -0.05 -0.10 0.09 0.14 0.14 -0.24 8 1 0.10 0.00 -0.25 -0.12 -0.03 0.18 0.08 0.00 -0.11 9 1 -0.24 -0.01 0.42 -0.07 0.00 0.03 -0.05 -0.03 0.16 10 6 0.03 -0.02 -0.14 0.07 -0.05 -0.06 -0.05 0.07 -0.01 11 6 0.00 0.00 -0.08 -0.09 0.06 0.19 0.05 -0.12 -0.18 12 1 -0.22 0.00 0.38 0.04 0.00 -0.04 -0.10 -0.03 0.16 13 1 0.13 -0.01 -0.33 0.10 -0.02 -0.19 -0.02 -0.02 0.00 14 1 0.00 0.00 -0.16 -0.11 0.08 0.43 -0.03 -0.15 -0.34 15 8 0.05 0.03 -0.01 0.26 0.00 0.39 0.47 0.19 -0.20 16 1 0.06 -0.05 -0.28 0.23 -0.06 -0.18 -0.19 0.07 0.04 17 1 0.06 -0.04 -0.11 -0.02 0.23 -0.03 0.02 -0.30 0.02 18 16 0.08 0.04 -0.04 -0.08 -0.16 -0.30 -0.25 -0.13 0.20 19 8 0.02 -0.06 0.02 0.00 0.31 0.11 0.01 0.22 -0.09 10 11 12 A A A Frequencies -- 348.0474 419.6499 436.5553 Red. masses -- 2.7378 2.6538 2.5804 Frc consts -- 0.1954 0.2753 0.2897 IR Inten -- 15.6082 4.4551 8.3201 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.03 -0.03 -0.10 0.08 -0.07 0.05 0.13 2 6 0.04 -0.01 0.00 -0.04 0.01 -0.08 0.06 0.01 -0.05 3 6 0.06 0.02 0.02 0.00 0.15 -0.06 0.08 -0.07 -0.14 4 6 0.05 0.01 0.04 -0.06 0.15 0.03 0.03 -0.07 0.01 5 6 0.03 0.03 0.00 0.03 0.04 0.07 -0.08 -0.02 0.13 6 6 0.03 0.01 0.01 0.07 -0.09 -0.06 0.08 0.05 -0.15 7 1 -0.06 0.48 -0.10 0.04 -0.28 0.13 -0.11 0.07 0.06 8 1 0.01 0.01 0.05 -0.14 -0.16 0.24 -0.24 0.07 0.47 9 1 0.05 -0.01 -0.03 -0.13 -0.02 -0.16 0.08 0.02 0.02 10 6 -0.10 0.21 -0.11 0.13 -0.01 0.09 -0.09 0.01 0.03 11 6 -0.03 -0.24 -0.01 -0.11 -0.08 -0.06 0.08 0.03 -0.02 12 1 0.04 0.03 -0.03 0.12 0.06 0.14 -0.23 -0.04 0.29 13 1 0.04 0.00 0.00 0.20 -0.14 -0.22 0.21 0.07 -0.48 14 1 -0.21 -0.29 -0.20 -0.34 -0.14 -0.22 0.13 0.04 0.13 15 8 -0.05 -0.04 0.09 -0.01 0.00 -0.03 -0.02 -0.01 0.00 16 1 -0.29 0.14 -0.30 0.36 0.04 0.22 -0.20 0.02 0.09 17 1 0.14 -0.46 0.00 0.06 -0.31 -0.04 0.08 0.15 -0.11 18 16 0.00 0.01 -0.02 0.00 0.01 0.01 -0.01 0.00 0.01 19 8 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 448.2629 489.3984 558.2157 Red. masses -- 2.8239 4.8023 6.7801 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6092 0.5127 1.3805 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.08 -0.17 0.08 -0.11 0.24 0.08 0.12 2 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 -0.03 0.35 -0.02 3 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 -0.16 -0.02 -0.06 4 6 -0.09 -0.02 0.22 0.18 0.02 0.08 -0.15 -0.05 -0.05 5 6 0.02 0.02 -0.06 0.13 0.14 0.06 0.12 -0.33 0.05 6 6 0.00 0.02 -0.02 0.12 0.16 0.08 0.25 0.04 0.13 7 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 -0.14 -0.10 -0.08 8 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 0.18 -0.17 0.07 9 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 -0.01 0.33 -0.05 10 6 -0.03 -0.03 -0.02 -0.07 -0.20 -0.04 -0.12 -0.08 -0.09 11 6 0.05 0.04 -0.07 0.14 -0.15 0.09 -0.15 0.00 -0.09 12 1 0.16 0.01 -0.39 0.03 0.11 0.03 0.13 -0.31 0.00 13 1 0.11 0.02 -0.24 0.18 0.03 0.17 0.10 0.22 0.05 14 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 -0.13 0.00 -0.11 15 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 -0.01 0.01 16 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 -0.07 -0.09 -0.12 17 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 -0.15 0.01 -0.10 18 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 19 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 16 17 18 A A A Frequencies -- 707.5785 712.6886 747.4874 Red. masses -- 1.4247 1.7224 1.1258 Frc consts -- 0.4203 0.5154 0.3706 IR Inten -- 21.3468 0.7305 7.5311 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.04 0.01 0.00 -0.03 -0.01 0.00 0.01 2 6 0.01 0.00 0.02 -0.02 0.00 0.03 -0.01 0.00 0.01 3 6 0.05 -0.01 -0.11 0.07 0.00 -0.13 -0.02 0.01 0.05 4 6 -0.05 -0.01 0.10 -0.07 -0.01 0.16 0.03 0.00 -0.05 5 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 6 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 0.01 7 1 -0.40 0.08 0.52 0.20 -0.09 -0.27 -0.13 0.04 0.18 8 1 -0.02 0.01 0.08 0.10 0.00 -0.21 0.05 -0.01 -0.10 9 1 -0.17 0.00 0.37 -0.04 0.00 0.09 0.05 0.00 -0.10 10 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 0.01 11 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 -0.04 -0.04 12 1 0.05 -0.01 -0.12 0.23 -0.01 -0.49 0.04 0.01 -0.08 13 1 -0.08 0.01 0.14 0.06 0.01 -0.12 0.05 0.00 -0.09 14 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 -0.28 -0.09 0.62 15 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 16 1 0.31 -0.08 -0.43 -0.23 0.11 0.45 0.15 -0.05 -0.24 17 1 0.02 -0.03 0.01 0.23 0.07 -0.29 0.29 0.19 -0.47 18 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.7912 822.3778 855.4543 Red. masses -- 1.2853 5.2338 2.8850 Frc consts -- 0.5015 2.0855 1.2439 IR Inten -- 51.7205 5.3727 28.6324 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.07 0.29 -0.09 0.12 0.05 -0.01 0.02 2 6 -0.03 0.02 0.06 0.03 0.22 -0.01 0.11 -0.10 0.05 3 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.01 -0.13 -0.02 4 6 0.03 0.00 -0.05 0.09 0.04 0.07 -0.07 0.11 -0.04 5 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 0.06 0.14 0.04 6 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 0.04 0.04 0.02 7 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 -0.13 0.14 0.11 8 1 0.30 0.00 -0.53 0.19 0.03 0.31 0.08 0.11 0.05 9 1 0.14 0.01 -0.29 -0.14 0.17 0.01 0.18 -0.08 0.14 10 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 -0.07 -0.12 -0.01 11 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.11 0.09 -0.04 12 1 0.11 0.01 -0.21 0.00 0.21 0.10 0.17 0.16 0.04 13 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 0.12 -0.05 0.04 14 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 -0.56 -0.04 0.05 15 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.12 -0.03 16 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 -0.50 -0.13 0.03 17 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 -0.10 -0.18 0.15 18 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.02 22 23 24 A A A Frequencies -- 893.3513 897.8420 945.4757 Red. masses -- 4.4551 1.6006 1.5382 Frc consts -- 2.0948 0.7602 0.8102 IR Inten -- 84.2833 16.3288 6.3020 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.07 0.04 0.00 -0.06 -0.04 0.02 0.00 2 6 -0.06 0.09 -0.07 0.04 0.00 -0.07 -0.03 0.04 -0.05 3 6 -0.04 0.06 0.05 -0.03 0.00 0.06 0.02 0.00 0.01 4 6 0.02 -0.05 0.00 0.04 0.01 -0.08 0.03 0.02 -0.02 5 6 -0.06 -0.12 0.03 -0.04 0.04 0.11 -0.02 -0.10 -0.03 6 6 -0.04 -0.01 0.00 -0.03 0.00 0.07 -0.03 -0.02 0.01 7 1 -0.05 0.10 0.16 0.08 0.04 -0.08 0.17 0.38 -0.02 8 1 -0.21 -0.10 0.26 -0.16 -0.01 0.32 -0.01 -0.03 -0.11 9 1 -0.25 0.07 0.09 -0.22 0.00 0.42 -0.10 0.04 0.12 10 6 0.06 0.11 0.02 0.00 -0.03 0.00 0.06 -0.04 0.06 11 6 0.10 -0.07 0.04 -0.02 -0.01 0.00 0.05 0.11 0.05 12 1 0.03 -0.13 -0.33 0.31 0.04 -0.53 -0.08 -0.09 0.02 13 1 -0.08 0.06 -0.08 0.20 -0.03 -0.33 -0.02 0.06 -0.18 14 1 0.03 -0.09 0.35 0.10 0.02 -0.02 -0.42 -0.05 -0.18 15 8 -0.10 0.29 -0.03 0.02 -0.05 0.01 0.01 -0.02 0.00 16 1 -0.05 0.17 0.30 -0.03 -0.06 -0.10 -0.23 -0.12 -0.20 17 1 -0.14 -0.12 0.31 -0.15 0.07 0.06 0.46 -0.40 0.05 18 16 -0.01 -0.09 -0.05 0.00 0.02 0.01 0.00 0.01 0.00 19 8 0.19 -0.09 0.06 -0.04 0.02 -0.01 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 955.6369 962.5818 985.6926 Red. masses -- 1.5445 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0100 1.4698 3.7754 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 0.06 0.00 -0.12 2 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 -0.04 0.01 0.07 3 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 0.01 0.00 -0.02 4 6 -0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 0.02 5 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 0.05 0.01 -0.09 6 6 0.00 -0.02 0.01 -0.03 0.02 0.07 -0.07 0.00 0.14 7 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 0.01 0.05 0.02 8 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 -0.23 -0.02 0.43 9 1 -0.21 0.06 0.17 -0.23 -0.03 0.55 0.13 0.01 -0.28 10 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 0.01 -0.01 0.01 11 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 -0.01 0.00 12 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 -0.18 0.01 0.38 13 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 0.30 -0.01 -0.57 14 1 0.30 0.04 0.12 -0.04 -0.01 0.00 0.06 0.01 -0.02 15 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 16 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 -0.04 -0.01 -0.01 17 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 0.01 0.05 -0.07 18 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1040.5346 1058.0354 1106.3696 Red. masses -- 1.3832 1.2669 1.7929 Frc consts -- 0.8824 0.8356 1.2930 IR Inten -- 122.5117 19.8609 4.0101 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 0.00 -0.10 0.13 -0.05 2 6 0.01 -0.01 0.01 -0.01 0.02 -0.01 0.01 0.06 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.04 0.02 -0.03 0.01 4 6 0.02 0.00 -0.04 0.00 0.00 -0.01 0.01 0.04 0.01 5 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.03 -0.06 0.01 6 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 -0.16 -0.02 7 1 0.07 -0.02 -0.10 -0.43 0.16 0.56 -0.02 -0.05 -0.01 8 1 0.01 0.02 0.00 -0.01 -0.04 -0.02 -0.04 0.34 -0.02 9 1 0.04 -0.01 -0.01 -0.03 0.01 0.02 0.49 0.18 0.27 10 6 -0.01 -0.02 0.01 0.08 -0.01 -0.09 -0.01 0.01 -0.01 11 6 -0.08 -0.01 0.09 -0.02 -0.01 0.03 0.00 -0.02 -0.01 12 1 0.07 0.02 -0.07 0.01 0.00 0.01 0.53 0.07 0.28 13 1 0.01 -0.02 0.03 0.00 -0.01 0.00 0.07 -0.29 0.03 14 1 0.31 0.08 -0.54 0.11 0.02 -0.13 0.05 0.00 0.05 15 8 -0.03 0.05 0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 16 1 0.06 -0.04 -0.11 -0.38 0.10 0.47 0.05 0.02 0.02 17 1 0.43 0.20 -0.55 0.11 0.06 -0.15 -0.06 0.02 0.02 18 16 -0.03 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 19 8 0.07 -0.03 0.02 -0.04 0.02 -0.01 0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1166.9201 1178.5367 1194.4459 Red. masses -- 1.3700 11.5488 1.0587 Frc consts -- 1.0991 9.4509 0.8900 IR Inten -- 11.9852 266.7590 1.8192 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.01 0.00 0.04 0.00 0.01 0.01 0.01 3 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 -0.03 0.03 -0.01 4 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 -0.01 -0.04 -0.01 5 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.02 0.00 0.01 6 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 0.04 0.01 8 1 0.13 0.53 0.07 -0.05 -0.21 -0.02 0.14 0.63 0.08 9 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 -0.27 -0.05 -0.14 10 6 0.00 -0.05 0.01 -0.04 0.05 0.06 0.01 0.00 0.00 11 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 12 1 0.29 0.02 0.15 -0.11 -0.02 -0.06 -0.24 -0.08 -0.12 13 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 0.36 -0.48 0.18 14 1 0.18 0.01 0.07 -0.03 -0.01 -0.25 -0.02 -0.01 0.00 15 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 16 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 -0.03 0.00 -0.01 17 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 0.03 -0.03 0.01 18 16 0.01 -0.01 0.00 0.29 -0.24 0.07 0.00 0.00 0.00 19 8 -0.02 0.01 -0.01 -0.47 0.18 -0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1271.4442 1301.9247 1322.5821 Red. masses -- 1.3234 1.1476 1.2029 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0053 27.1094 23.0341 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.01 0.00 0.01 0.01 -0.06 0.01 2 6 0.00 0.03 0.00 0.03 -0.03 0.02 -0.04 0.00 -0.02 3 6 0.06 -0.07 0.04 -0.03 0.04 -0.02 -0.04 -0.03 -0.02 4 6 -0.04 -0.10 -0.03 -0.05 0.03 -0.02 -0.03 -0.06 -0.02 5 6 -0.01 0.03 -0.01 -0.03 -0.02 -0.01 0.02 0.04 0.01 6 6 -0.01 0.03 0.00 0.00 0.04 0.00 0.02 0.02 0.01 7 1 -0.01 -0.08 -0.01 -0.01 -0.09 -0.01 0.12 0.61 -0.01 8 1 -0.03 -0.08 -0.02 -0.02 -0.16 -0.01 0.08 0.23 0.04 9 1 -0.57 -0.11 -0.29 0.12 0.00 0.06 0.21 0.05 0.11 10 6 -0.01 0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 11 6 -0.01 0.03 0.00 -0.03 0.00 -0.01 -0.02 0.02 0.00 12 1 0.60 0.19 0.30 0.06 0.01 0.03 0.07 0.05 0.04 13 1 0.05 -0.05 0.03 0.13 -0.15 0.06 -0.08 0.14 -0.04 14 1 -0.05 0.01 0.00 0.57 0.16 0.36 0.10 0.04 0.07 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.10 0.04 0.03 -0.15 -0.04 -0.09 0.52 0.14 0.33 17 1 0.11 -0.13 0.01 0.33 -0.51 0.10 0.11 -0.16 0.02 18 16 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 -- 1359.6759 1382.1743 1448.0959 Red. masses -- 1.9049 1.9546 6.5210 Frc consts -- 2.0749 2.2001 8.0567 IR Inten -- 7.2021 14.5341 16.7441 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.01 -0.04 0.14 -0.02 -0.07 0.18 -0.03 2 6 0.10 -0.06 0.05 0.05 0.02 0.03 0.22 -0.06 0.12 3 6 -0.08 0.06 -0.05 0.07 -0.07 0.03 -0.25 0.28 -0.12 4 6 0.04 0.09 0.03 0.04 0.09 0.02 -0.11 -0.35 -0.06 5 6 -0.08 -0.09 -0.04 0.06 0.01 0.03 0.18 0.15 0.09 6 6 -0.04 0.07 -0.02 0.01 -0.14 0.01 0.00 -0.19 0.00 7 1 0.06 0.45 -0.02 -0.01 0.20 -0.02 0.02 0.12 0.02 8 1 -0.08 -0.42 -0.04 -0.09 -0.15 -0.05 -0.15 -0.39 -0.08 9 1 -0.13 -0.09 -0.06 -0.48 -0.10 -0.25 -0.02 -0.05 -0.02 10 6 -0.04 -0.07 -0.01 -0.06 -0.05 -0.03 0.05 -0.01 0.02 11 6 0.06 -0.04 0.02 -0.08 0.02 -0.04 0.05 0.02 0.03 12 1 0.21 0.01 0.11 -0.45 -0.13 -0.22 -0.07 0.02 -0.04 13 1 0.28 -0.36 0.14 -0.14 0.09 -0.07 -0.29 0.25 -0.14 14 1 -0.11 -0.07 -0.09 0.24 0.10 0.15 -0.22 -0.09 -0.10 15 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 16 1 0.27 0.03 0.20 0.29 0.03 0.17 -0.22 -0.02 -0.09 17 1 -0.13 0.23 -0.02 0.04 -0.17 0.03 0.06 -0.04 0.00 18 16 0.00 0.00 0.00 0.00 -0.01 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 -- 1572.7016 1651.0817 1658.7972 Red. masses -- 8.3354 9.6259 9.8552 Frc consts -- 12.1470 15.4607 15.9772 IR Inten -- 140.3413 98.4383 18.1259 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 2 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 3 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 4 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 5 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 6 6 0.10 -0.04 0.05 -0.04 0.00 -0.02 0.35 -0.24 0.17 7 1 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 8 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 9 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 10 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 11 6 -0.20 0.14 -0.14 -0.32 0.12 -0.14 0.18 -0.06 0.08 12 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.04 13 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 14 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 15 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 16 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 17 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 18 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1734.2698 2707.7524 2709.9340 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0370 4.7355 4.7332 IR Inten -- 48.6913 34.8058 63.6205 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.01 0.59 -0.08 0.49 -0.08 0.01 -0.07 8 1 0.09 -0.25 0.04 0.01 0.00 0.01 0.00 0.00 0.00 9 1 0.11 -0.14 0.05 -0.01 0.05 0.00 0.00 0.00 0.00 10 6 -0.01 -0.02 -0.01 -0.05 0.05 -0.05 0.01 -0.01 0.01 11 6 0.02 -0.01 0.01 0.00 0.01 0.01 0.03 0.07 0.04 12 1 -0.04 -0.18 -0.02 0.00 0.01 0.00 -0.01 0.05 -0.01 13 1 0.02 -0.27 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 14 1 0.00 -0.02 0.00 0.02 -0.07 0.00 0.16 -0.52 0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.02 0.00 0.03 -0.59 0.14 0.00 0.09 -0.02 17 1 0.02 -0.01 -0.01 -0.07 -0.06 -0.07 -0.49 -0.40 -0.53 18 16 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 -- 2743.8983 2746.8375 2756.4955 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5676 50.1951 71.8173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 2 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 6 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 7 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 8 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 9 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 12 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 13 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 14 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 17 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 18 16 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 -- 2761.2181 2765.5653 2776.0086 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8426 4.7895 IR Inten -- 225.1260 209.4606 112.0101 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 6 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 7 1 0.44 -0.10 0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 8 1 0.18 -0.05 0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 9 1 0.01 -0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 10 6 -0.03 -0.05 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 11 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 12 1 -0.04 0.19 -0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 13 1 0.13 0.13 0.07 0.22 0.21 0.11 0.08 0.08 0.04 14 1 -0.03 0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.07 0.70 -0.19 0.02 -0.21 0.06 0.02 -0.17 0.05 17 1 -0.03 -0.03 -0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 18 16 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 16 and mass 31.97207 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 -- 897.275882612.325863048.85521 X 0.99981 0.00227 0.01922 Y -0.00237 0.99999 0.00494 Z -0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01136 0.69086 0.59194 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.0 (Joules/Mol) 82.76792 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.11 138.13 155.07 227.83 314.07 (Kelvin) 344.27 419.85 437.37 500.76 603.78 628.10 644.95 704.13 803.15 1018.05 1025.40 1075.47 1170.86 1183.22 1230.81 1285.33 1291.79 1360.33 1374.95 1384.94 1418.19 1497.10 1522.27 1591.82 1678.94 1695.65 1718.54 1829.32 1873.18 1902.90 1956.27 1988.64 2083.48 2262.76 2375.54 2386.64 2495.22 3895.85 3898.99 3947.85 3952.08 3965.98 3972.77 3979.03 3994.05 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.223 99.478 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.866 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856654D-44 -44.067195 -101.468466 Total V=0 0.399984D+17 16.602042 38.227615 Vib (Bot) 0.104568D-57 -57.980600 -133.505266 Vib (Bot) 1 0.312141D+01 0.494350 1.138283 Vib (Bot) 2 0.213924D+01 0.330260 0.760451 Vib (Bot) 3 0.190120D+01 0.279028 0.642486 Vib (Bot) 4 0.127736D+01 0.106315 0.244799 Vib (Bot) 5 0.906791D+00 -0.042493 -0.097843 Vib (Bot) 6 0.819719D+00 -0.086335 -0.198793 Vib (Bot) 7 0.654678D+00 -0.183972 -0.423611 Vib (Bot) 8 0.624193D+00 -0.204681 -0.471296 Vib (Bot) 9 0.530769D+00 -0.275094 -0.633427 Vib (Bot) 10 0.418531D+00 -0.378273 -0.871005 Vib (Bot) 11 0.397072D+00 -0.401130 -0.923636 Vib (Bot) 12 0.383098D+00 -0.416690 -0.959463 Vib (Bot) 13 0.338973D+00 -0.469834 -1.081834 Vib (Bot) 14 0.278911D+00 -0.554535 -1.276863 Vib (V=0) 0.488243D+03 2.688636 6.190814 Vib (V=0) 1 0.366120D+01 0.563623 1.297790 Vib (V=0) 2 0.269690D+01 0.430864 0.992102 Vib (V=0) 3 0.246585D+01 0.391967 0.902536 Vib (V=0) 4 0.187174D+01 0.272245 0.626866 Vib (V=0) 5 0.153550D+01 0.186251 0.428859 Vib (V=0) 6 0.146018D+01 0.164405 0.378558 Vib (V=0) 7 0.132377D+01 0.121814 0.280487 Vib (V=0) 8 0.129976D+01 0.113863 0.262180 Vib (V=0) 9 0.122919D+01 0.089619 0.206354 Vib (V=0) 10 0.115205D+01 0.061471 0.141542 Vib (V=0) 11 0.113849D+01 0.056328 0.129701 Vib (V=0) 12 0.112989D+01 0.053037 0.122122 Vib (V=0) 13 0.110407D+01 0.042997 0.099005 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956955D+06 5.980891 13.771512 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000282 -0.000001676 -0.000000079 2 6 0.000001750 0.000000458 0.000000455 3 6 -0.000001944 -0.000004529 -0.000001911 4 6 -0.000010989 0.000002088 0.000003107 5 6 0.000002073 0.000000374 -0.000000512 6 6 -0.000000696 0.000001557 -0.000001225 7 1 0.000000037 -0.000000065 0.000000679 8 1 0.000000008 0.000000016 -0.000000052 9 1 0.000000008 0.000000010 -0.000000075 10 6 0.000005429 0.000001031 -0.000002296 11 6 0.000011669 0.000001570 -0.000008039 12 1 -0.000000506 -0.000000068 0.000000800 13 1 -0.000000031 -0.000000014 0.000000017 14 1 -0.000000494 0.000000082 0.000001056 15 8 -0.000004576 0.000007719 0.000001781 16 1 -0.000000113 0.000000014 -0.000000102 17 1 -0.000000486 -0.000000701 0.000000708 18 16 -0.000002740 -0.000008143 0.000006802 19 8 0.000001884 0.000000276 -0.000001115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011669 RMS 0.000003324 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011614 RMS 0.000003067 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04662 0.00553 0.00701 0.00865 0.01086 Eigenvalues --- 0.01497 0.01725 0.01966 0.02277 0.02299 Eigenvalues --- 0.02521 0.02690 0.02820 0.03043 0.03253 Eigenvalues --- 0.03492 0.06192 0.07603 0.07985 0.08865 Eigenvalues --- 0.09862 0.10364 0.10809 0.10943 0.11154 Eigenvalues --- 0.11249 0.13814 0.14800 0.14982 0.16397 Eigenvalues --- 0.19369 0.22336 0.25541 0.26235 0.26445 Eigenvalues --- 0.26658 0.27210 0.27429 0.27738 0.28040 Eigenvalues --- 0.30878 0.40265 0.41083 0.43440 0.45177 Eigenvalues --- 0.49210 0.62197 0.64062 0.67297 0.70976 Eigenvalues --- 0.92282 Eigenvectors required to have negative eigenvalues: R15 D28 D20 D30 D17 1 0.69493 -0.31193 0.28435 -0.25503 0.24060 R14 R19 A29 R9 R7 1 0.16523 -0.16038 0.14723 -0.12463 -0.11192 Angle between quadratic step and forces= 92.18 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55902 0.00000 0.00000 0.00000 0.00000 2.55901 R2 2.73633 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75783 0.00000 0.00000 0.00002 0.00002 2.75785 R7 2.58995 0.00000 0.00000 -0.00002 -0.00002 2.58993 R8 2.76109 0.00000 0.00000 0.00000 0.00000 2.76110 R9 2.59241 0.00001 0.00000 0.00000 0.00000 2.59240 R10 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04831 0.00000 0.00000 0.00000 0.00000 2.04830 R14 4.17101 0.00000 0.00000 0.00010 0.00010 4.17112 R15 3.92573 -0.00001 0.00000 0.00029 0.00029 3.92602 R16 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R17 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R18 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R19 2.74755 0.00001 0.00000 -0.00002 -0.00002 2.74753 R20 2.69828 0.00000 0.00000 0.00000 0.00000 2.69828 A1 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A2 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A4 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A5 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A6 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A7 2.06226 0.00000 0.00000 -0.00001 -0.00001 2.06225 A8 2.10299 0.00000 0.00000 -0.00001 -0.00001 2.10299 A9 2.11014 0.00000 0.00000 0.00002 0.00002 2.11016 A10 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A11 2.12253 0.00000 0.00000 -0.00001 -0.00001 2.12252 A12 2.10303 0.00000 0.00000 0.00000 0.00000 2.10303 A13 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A14 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A15 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.16437 0.00000 0.00000 0.00001 0.00001 2.16438 A20 1.67308 -0.00001 0.00000 -0.00003 -0.00003 1.67305 A21 2.13121 0.00000 0.00000 0.00001 0.00001 2.13122 A22 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A23 1.72901 0.00001 0.00000 0.00002 0.00002 1.72903 A24 2.12638 0.00000 0.00000 0.00000 0.00000 2.12638 A25 2.14664 0.00000 0.00000 0.00000 0.00000 2.14664 A26 1.94798 0.00000 0.00000 0.00000 0.00000 1.94797 A27 1.87623 -0.00001 0.00000 0.00002 0.00002 1.87624 A28 2.12826 -0.00001 0.00000 -0.00003 -0.00003 2.12823 A29 2.24695 0.00000 0.00000 0.00002 0.00002 2.24697 D1 -0.02046 0.00000 0.00000 0.00003 0.00003 -0.02043 D2 3.13278 0.00000 0.00000 0.00002 0.00002 3.13280 D3 3.12316 0.00000 0.00000 0.00002 0.00002 3.12319 D4 -0.00678 0.00000 0.00000 0.00001 0.00001 -0.00677 D5 -0.00483 0.00000 0.00000 -0.00001 -0.00001 -0.00484 D6 3.13762 0.00000 0.00000 -0.00003 -0.00003 3.13759 D7 3.13481 0.00000 0.00000 -0.00001 -0.00001 3.13481 D8 -0.00593 0.00000 0.00000 -0.00002 -0.00002 -0.00595 D9 0.02953 0.00000 0.00000 0.00000 0.00000 0.02953 D10 3.03850 0.00000 0.00000 0.00002 0.00002 3.03852 D11 -3.12323 0.00000 0.00000 0.00001 0.00001 -3.12322 D12 -0.11426 0.00000 0.00000 0.00003 0.00003 -0.11423 D13 -0.01403 0.00000 0.00000 -0.00005 -0.00005 -0.01407 D14 3.00436 0.00000 0.00000 -0.00010 -0.00010 3.00427 D15 -3.02243 0.00000 0.00000 -0.00006 -0.00006 -3.02249 D16 -0.00404 0.00000 0.00000 -0.00011 -0.00011 -0.00415 D17 2.88344 0.00000 0.00000 0.00014 0.00014 2.88359 D18 -1.92646 -0.00001 0.00000 0.00003 0.00003 -1.92643 D19 -0.10155 0.00000 0.00000 0.00003 0.00003 -0.10151 D20 -0.39444 0.00000 0.00000 0.00016 0.00016 -0.39428 D21 1.07885 -0.00001 0.00000 0.00004 0.00004 1.07889 D22 2.90376 0.00000 0.00000 0.00005 0.00005 2.90380 D23 -0.01011 0.00000 0.00000 0.00006 0.00006 -0.01004 D24 -3.13217 0.00000 0.00000 0.00006 0.00006 -3.13211 D25 -3.02994 0.00000 0.00000 0.00011 0.00011 -3.02983 D26 0.13118 0.00000 0.00000 0.00012 0.00012 0.13130 D27 -3.04829 0.00000 0.00000 -0.00001 -0.00001 -3.04830 D28 0.49622 0.00000 0.00000 0.00000 0.00000 0.49622 D29 -0.03353 0.00000 0.00000 -0.00006 -0.00006 -0.03359 D30 -2.77220 0.00000 0.00000 -0.00005 -0.00005 -2.77225 D31 0.02016 0.00000 0.00000 -0.00003 -0.00003 0.02013 D32 -3.12232 0.00000 0.00000 -0.00002 -0.00002 -3.12234 D33 3.14137 0.00000 0.00000 -0.00004 -0.00004 3.14134 D34 -0.00110 0.00000 0.00000 -0.00002 -0.00002 -0.00113 D35 -0.98852 0.00000 0.00000 0.00007 0.00007 -0.98845 D36 3.13254 0.00000 0.00000 0.00006 0.00006 3.13261 D37 -1.33168 0.00000 0.00000 -0.00017 -0.00017 -1.33185 D38 -1.82024 0.00000 0.00000 -0.00017 -0.00017 -1.82042 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000376 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy= 2.952264D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3718 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3543 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0902 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0839 -DE/DX = 0.0 ! ! R14 R(7,15) 2.2072 -DE/DX = 0.0 ! ! R15 R(10,15) 2.0774 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0838 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0826 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0851 -DE/DX = 0.0 ! ! R19 R(15,18) 1.4539 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.183 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8777 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.9393 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6884 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3092 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9992 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1585 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4927 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.9022 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5121 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.6119 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4945 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6094 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0023 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3786 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8244 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.646 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5296 -DE/DX = 0.0 ! ! A19 A(3,10,7) 124.0093 -DE/DX = 0.0 ! ! A20 A(3,10,15) 95.8604 -DE/DX = 0.0 ! ! A21 A(3,10,16) 122.1091 -DE/DX = 0.0 ! ! A22 A(7,10,16) 113.3442 -DE/DX = 0.0 ! ! A23 A(15,10,16) 99.0647 -DE/DX = 0.0 ! ! A24 A(4,11,14) 121.8328 -DE/DX = 0.0 ! ! A25 A(4,11,17) 122.9935 -DE/DX = 0.0 ! ! A26 A(14,11,17) 111.6109 -DE/DX = 0.0 ! ! A27 A(7,15,18) 107.4998 -DE/DX = 0.0 ! ! A28 A(10,15,18) 121.9404 -DE/DX = 0.0 ! ! A29 A(15,18,19) 128.7409 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.172 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.4953 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.9442 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.3884 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2766 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7721 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.6116 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3396 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.692 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 174.0934 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -178.948 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.5465 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8036 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 172.1374 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -173.1726 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2316 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 165.2092 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -110.3779 -DE/DX = 0.0 ! ! D19 D(2,3,10,16) -5.8182 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -22.5996 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 61.8133 -DE/DX = 0.0 ! ! D22 D(4,3,10,16) 166.373 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.579 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.4602 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.6029 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 7.5159 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -174.6541 -DE/DX = 0.0 ! ! D28 D(3,4,11,17) 28.4313 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -1.9209 -DE/DX = 0.0 ! ! D30 D(5,4,11,17) -158.8354 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.155 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.8957 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.9874 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.0633 -DE/DX = 0.0 ! ! D35 D(3,10,15,18) -56.6382 -DE/DX = 0.0 ! ! D36 D(16,10,15,18) 179.4815 -DE/DX = 0.0 ! ! D37 D(7,15,18,19) -76.2996 -DE/DX = 0.0 ! ! 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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 Thu Feb 02 12:59:02 2017.