Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5304. 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 03-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exe rcise 3\EX3_CT_PRODUCTOPT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ----------------- EX3_CT_PRODUCTOPT ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.75036 -0.55508 0. C -3.30458 -0.55508 0. C -2.60589 0.63536 0. C -3.33239 1.83785 0.00013 C -4.72235 1.83785 0.00025 C -5.4489 0.63538 0.00025 C -5.17736 -1.9488 -0.00023 C -2.8776 -1.94864 -0.00014 H -1.50711 0.65189 -0.00015 H -2.78642 2.79309 0.00015 H -5.26836 2.79306 0.00049 H -6.54766 0.65208 0.00045 H -6.21349 -2.27924 -0.00023 H -1.84159 -2.27942 0.00001 S -4.02774 -2.76028 -0.00032 O -4.02785 -3.72412 1.36346 O -4.02774 -3.72367 -1.36443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4458 estimate D2E/DX2 ! ! R2 R(1,6) 1.3803 estimate D2E/DX2 ! ! R3 R(1,7) 1.4577 estimate D2E/DX2 ! ! R4 R(2,3) 1.3803 estimate D2E/DX2 ! ! R5 R(2,8) 1.4575 estimate D2E/DX2 ! ! R6 R(3,4) 1.4049 estimate D2E/DX2 ! ! R7 R(3,9) 1.0989 estimate D2E/DX2 ! ! R8 R(4,5) 1.39 estimate D2E/DX2 ! ! R9 R(4,10) 1.1003 estimate D2E/DX2 ! ! R10 R(5,6) 1.4049 estimate D2E/DX2 ! ! R11 R(5,11) 1.1002 estimate D2E/DX2 ! ! R12 R(6,12) 1.0989 estimate D2E/DX2 ! ! R13 R(7,13) 1.0875 estimate D2E/DX2 ! ! R14 R(7,15) 1.4072 estimate D2E/DX2 ! ! R15 R(8,14) 1.0875 estimate D2E/DX2 ! ! R16 R(8,15) 1.4077 estimate D2E/DX2 ! ! R17 R(15,16) 1.67 estimate D2E/DX2 ! ! R18 R(15,17) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4036 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.0339 estimate D2E/DX2 ! ! A3 A(6,1,7) 132.5625 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4093 estimate D2E/DX2 ! ! A5 A(1,2,8) 107.0347 estimate D2E/DX2 ! ! A6 A(3,2,8) 132.5559 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.452 estimate D2E/DX2 ! ! A8 A(2,3,9) 121.2714 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.2766 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.1386 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.1113 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.7501 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.1411 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.7526 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.1063 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.4553 estimate D2E/DX2 ! ! A17 A(1,6,12) 121.2745 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.2702 estimate D2E/DX2 ! ! A19 A(1,7,13) 124.7225 estimate D2E/DX2 ! ! A20 A(1,7,15) 108.183 estimate D2E/DX2 ! ! A21 A(13,7,15) 127.0945 estimate D2E/DX2 ! ! A22 A(2,8,14) 124.7422 estimate D2E/DX2 ! ! A23 A(2,8,15) 108.1756 estimate D2E/DX2 ! ! A24 A(14,8,15) 127.0822 estimate D2E/DX2 ! ! A25 A(7,15,8) 109.5728 estimate D2E/DX2 ! ! A26 A(7,15,16) 109.4341 estimate D2E/DX2 ! ! A27 A(7,15,17) 109.4341 estimate D2E/DX2 ! ! A28 A(8,15,16) 109.4341 estimate D2E/DX2 ! ! A29 A(8,15,17) 109.4341 estimate D2E/DX2 ! ! A30 A(16,15,17) 109.5183 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0121 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9938 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9905 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0036 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.012 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9879 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9914 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0086 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 179.9965 estimate D2E/DX2 ! ! D10 D(2,1,7,15) 0.0018 estimate D2E/DX2 ! ! D11 D(6,1,7,13) -0.0004 estimate D2E/DX2 ! ! D12 D(6,1,7,15) -179.9951 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 0.006 estimate D2E/DX2 ! ! D14 D(1,2,3,9) -179.991 estimate D2E/DX2 ! ! D15 D(8,2,3,4) 179.9984 estimate D2E/DX2 ! ! D16 D(8,2,3,9) 0.0013 estimate D2E/DX2 ! ! D17 D(1,2,8,14) -179.9881 estimate D2E/DX2 ! ! D18 D(1,2,8,15) 0.0041 estimate D2E/DX2 ! ! D19 D(3,2,8,14) 0.0188 estimate D2E/DX2 ! ! D20 D(3,2,8,15) -179.989 estimate D2E/DX2 ! ! D21 D(2,3,4,5) -0.0004 estimate D2E/DX2 ! ! D22 D(2,3,4,10) 179.9989 estimate D2E/DX2 ! ! D23 D(9,3,4,5) 179.9967 estimate D2E/DX2 ! ! D24 D(9,3,4,10) -0.004 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 0.0006 estimate D2E/DX2 ! ! D26 D(3,4,5,11) 179.9918 estimate D2E/DX2 ! ! D27 D(10,4,5,6) -179.9987 estimate D2E/DX2 ! ! D28 D(10,4,5,11) -0.0076 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -0.0065 estimate D2E/DX2 ! ! D30 D(4,5,6,12) 179.9934 estimate D2E/DX2 ! ! D31 D(11,5,6,1) -179.9977 estimate D2E/DX2 ! ! D32 D(11,5,6,12) 0.0022 estimate D2E/DX2 ! ! D33 D(1,7,15,8) 0.0008 estimate D2E/DX2 ! ! D34 D(1,7,15,16) 119.9947 estimate D2E/DX2 ! ! D35 D(1,7,15,17) -119.9932 estimate D2E/DX2 ! ! D36 D(13,7,15,8) -179.9938 estimate D2E/DX2 ! ! D37 D(13,7,15,16) -59.9998 estimate D2E/DX2 ! ! D38 D(13,7,15,17) 60.0123 estimate D2E/DX2 ! ! D39 D(2,8,15,7) -0.003 estimate D2E/DX2 ! ! D40 D(2,8,15,16) -119.997 estimate D2E/DX2 ! ! D41 D(2,8,15,17) 119.9909 estimate D2E/DX2 ! ! D42 D(14,8,15,7) 179.9889 estimate D2E/DX2 ! ! D43 D(14,8,15,16) 59.995 estimate D2E/DX2 ! ! D44 D(14,8,15,17) -60.0172 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 102 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.750360 -0.555081 0.000000 2 6 0 -3.304581 -0.555081 0.000000 3 6 0 -2.605893 0.635359 0.000000 4 6 0 -3.332388 1.837847 0.000130 5 6 0 -4.722351 1.837846 0.000247 6 6 0 -5.448901 0.635381 0.000252 7 6 0 -5.177364 -1.948800 -0.000230 8 6 0 -2.877604 -1.948640 -0.000143 9 1 0 -1.507106 0.651892 -0.000147 10 1 0 -2.786421 2.793089 0.000150 11 1 0 -5.268356 2.793055 0.000485 12 1 0 -6.547663 0.652083 0.000454 13 1 0 -6.213493 -2.279244 -0.000230 14 1 0 -1.841592 -2.279423 0.000009 15 16 0 -4.027739 -2.760280 -0.000322 16 8 0 -4.027847 -3.724123 1.363462 17 8 0 -4.027744 -3.723667 -1.364428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445779 0.000000 3 C 2.452730 1.380331 0.000000 4 C 2.781501 2.393090 1.404910 0.000000 5 C 2.393091 2.781397 2.434208 1.389963 0.000000 6 C 1.380275 2.452613 2.843008 2.434246 1.404919 7 C 1.457664 2.334474 3.645592 4.212200 3.813886 8 C 2.334357 1.457503 2.598245 3.813701 4.211955 9 H 3.460561 2.165110 1.098911 2.176728 3.426994 10 H 3.881662 3.388028 2.165269 1.100258 2.158776 11 H 3.387969 3.881550 3.427005 2.158795 1.100248 12 H 2.165073 3.460466 3.941806 3.426956 2.176648 13 H 2.261304 3.381495 4.637854 5.025058 4.378805 14 H 3.381462 2.261347 3.013322 4.378857 5.025005 15 S 2.320578 2.320746 3.681306 4.650407 4.650296 16 O 3.524753 3.524907 4.783938 5.768695 5.768552 17 O 3.524738 3.524850 4.783768 5.768534 5.768470 6 7 8 9 10 6 C 0.000000 7 C 2.598408 0.000000 8 C 3.645371 2.299760 0.000000 9 H 3.941830 4.498266 2.939563 0.000000 10 H 3.427025 5.310567 4.742606 2.494268 0.000000 11 H 2.165214 4.742728 5.310308 4.328000 2.481935 12 H 1.098889 2.939781 4.498121 5.040557 4.327915 13 H 3.013244 1.087546 3.352231 5.544514 6.121551 14 H 4.637754 3.352117 1.087538 2.950337 5.159756 15 S 3.681062 1.407174 1.407683 4.242229 5.690411 16 O 4.783619 2.516509 2.516906 5.230972 6.773021 17 O 4.783654 2.516509 2.516906 5.230717 6.772818 11 12 13 14 15 11 H 0.000000 12 H 2.494070 0.000000 13 H 5.159603 2.950313 0.000000 14 H 6.121499 5.544442 4.371901 0.000000 15 S 5.690225 4.241962 2.238061 2.238406 0.000000 16 O 6.772753 5.230530 2.953706 2.953958 1.670000 17 O 6.772723 5.230687 2.953794 2.954114 1.670000 16 17 16 O 0.000000 17 O 2.727890 0.000000 Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628363 -0.722866 -0.000124 2 6 0 0.628507 0.722913 -0.000124 3 6 0 1.819016 1.421482 -0.000124 4 6 0 3.021432 0.694868 -0.000254 5 6 0 3.021293 -0.695095 -0.000371 6 6 0 1.818756 -1.421526 -0.000376 7 6 0 -0.765398 -1.149732 0.000106 8 6 0 -0.765010 1.150028 0.000019 9 1 0 1.835658 2.520268 0.000023 10 1 0 3.976728 1.240740 -0.000274 11 1 0 3.976448 -1.241195 -0.000609 12 1 0 1.835348 -2.520289 -0.000578 13 1 0 -1.095945 -2.185828 0.000106 14 1 0 -1.095690 2.186073 -0.000133 15 16 0 -1.576764 -0.000026 0.000198 16 8 0 -2.540607 -0.000038 -1.363586 17 8 0 -2.540152 0.000065 1.364304 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6681187 0.7137798 0.6492354 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.187434055792 -1.366019405117 -0.000233382935 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.187705567615 1.366106940069 -0.000233382935 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.437442345101 2.686212345757 -0.000233382935 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 5.709678898950 1.313109942931 -0.000479047333 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 5.709415979434 -1.313539448755 -0.000700145290 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.436950012935 -2.686294145448 -0.000709593921 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 C7 Shell 7 SP 6 bf 25 - 28 -1.446393337137 -2.172678283626 0.000201254075 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 C8 Shell 8 SP 6 bf 29 - 32 -1.445659094735 2.173238236231 0.000036847902 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 H9 Shell 9 S 6 bf 33 - 33 3.468891535141 4.762615739044 0.000044406806 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 7.514927191203 2.344658654598 -0.000516841855 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 7.514396842516 -2.345518745481 -0.001149900110 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 H12 Shell 12 S 6 bf 36 - 36 3.468305875306 -4.762656536989 -0.001091318600 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 -2.071036577413 -4.130616266166 0.000201254075 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 -2.070553811930 4.131079296742 -0.000250390470 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 S15 Shell 15 SPD 6 bf 39 - 47 -2.979652396656 -0.000049495963 0.000375108879 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 O16 Shell 16 SP 6 bf 48 - 51 -4.801051523976 -0.000071635473 -2.576803193326 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 O17 Shell 17 SP 6 bf 52 - 55 -4.800190885532 0.000123223148 2.578161449366 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 56 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.8787150733 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= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. 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) = 0.229456555088 A.U. after 25 cycles NFock= 24 Conv=0.69D-08 -V/T= 1.0070 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.28382 -1.15498 -1.03226 -1.01330 -0.95510 Alpha occ. eigenvalues -- -0.89761 -0.89091 -0.81667 -0.81350 -0.73390 Alpha occ. eigenvalues -- -0.68248 -0.64444 -0.62243 -0.59533 -0.58825 Alpha occ. eigenvalues -- -0.58085 -0.56890 -0.51901 -0.51454 -0.50289 Alpha occ. eigenvalues -- -0.49511 -0.46085 -0.43118 -0.38690 -0.36249 Alpha occ. eigenvalues -- -0.36244 -0.35026 -0.34691 Alpha virt. eigenvalues -- -0.15032 -0.04464 -0.03823 0.03190 0.05574 Alpha virt. eigenvalues -- 0.06813 0.07323 0.08877 0.10737 0.11186 Alpha virt. eigenvalues -- 0.11538 0.12338 0.13936 0.14239 0.15229 Alpha virt. eigenvalues -- 0.15236 0.16145 0.16569 0.16628 0.17121 Alpha virt. eigenvalues -- 0.17531 0.19505 0.33078 0.33266 0.33814 Alpha virt. eigenvalues -- 0.35246 0.35318 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.28382 -1.15498 -1.03226 -1.01330 -0.95510 1 1 C 1S 0.31901 0.25889 0.29776 -0.32974 -0.10077 2 1PX -0.12055 0.18345 0.05372 0.01559 0.18262 3 1PY 0.09231 0.03886 -0.19328 -0.07555 0.05219 4 1PZ 0.00002 -0.00003 -0.00002 0.00000 -0.00004 5 2 C 1S 0.31900 0.25893 -0.29829 -0.32932 0.10044 6 1PX -0.12056 0.18341 -0.05362 0.01592 -0.18287 7 1PY -0.09230 -0.03887 -0.19320 0.07584 0.05226 8 1PZ 0.00002 -0.00001 -0.00001 0.00000 0.00001 9 3 C 1S 0.07704 0.35695 -0.42766 -0.00461 -0.23031 10 1PX -0.04991 0.02382 0.04314 0.19713 -0.13012 11 1PY -0.04410 -0.14147 0.02213 -0.00181 0.01285 12 1PZ 0.00000 -0.00001 0.00000 -0.00001 0.00001 13 4 C 1S 0.03438 0.39288 -0.18787 0.36632 -0.20654 14 1PX -0.02770 -0.11900 0.09100 0.04851 0.05645 15 1PY -0.00996 -0.07700 -0.13629 -0.09790 -0.14478 16 1PZ 0.00000 0.00000 -0.00002 -0.00001 -0.00002 17 5 C 1S 0.03439 0.39291 0.18847 0.36586 0.20701 18 1PX -0.02770 -0.11898 -0.09096 0.04875 -0.05627 19 1PY 0.00997 0.07701 -0.13613 0.09822 -0.14460 20 1PZ 0.00000 0.00001 -0.00001 0.00000 -0.00002 21 6 C 1S 0.07706 0.35694 0.42768 -0.00557 0.23007 22 1PX -0.04991 0.02385 -0.04283 0.19714 0.13039 23 1PY 0.04411 0.14148 0.02217 0.00172 0.01282 24 1PZ 0.00001 0.00002 0.00001 -0.00002 -0.00002 25 7 C 1S 0.38500 -0.09359 0.24260 0.01240 -0.44339 26 1PX 0.00249 0.09518 0.06935 -0.21248 0.03192 27 1PY 0.20110 -0.04992 -0.01756 0.02950 0.00719 28 1PZ -0.00001 -0.00001 -0.00002 0.00003 0.00000 29 8 C 1S 0.38485 -0.09344 -0.24271 0.01220 0.44361 30 1PX 0.00251 0.09518 -0.06972 -0.21227 -0.03209 31 1PY -0.20105 0.04987 -0.01759 -0.02937 0.00711 32 1PZ 0.00001 -0.00001 0.00001 0.00003 -0.00001 33 9 H 1S 0.01841 0.09609 -0.17834 -0.00041 -0.09480 34 10 H 1S 0.00449 0.11245 -0.07809 0.15954 -0.10225 35 11 H 1S 0.00449 0.11247 0.07836 0.15935 0.10252 36 12 H 1S 0.01841 0.09609 0.17834 -0.00079 0.09472 37 13 H 1S 0.08653 -0.02800 0.10433 0.01959 -0.19831 38 14 H 1S 0.08650 -0.02796 -0.10434 0.01955 0.19841 39 15 S 1S 0.52064 -0.22620 0.00027 0.33833 0.00014 40 1PX 0.19532 -0.00851 -0.00009 -0.12543 -0.00004 41 1PY -0.00008 0.00006 -0.14053 -0.00010 0.33298 42 1PZ -0.00003 0.00000 0.00000 0.00002 -0.00002 43 1D 0 -0.03235 0.00699 0.00001 0.01019 0.00001 44 1D+1 -0.00001 0.00000 0.00000 0.00001 0.00000 45 1D-1 0.00000 0.00000 0.00001 0.00000 -0.00001 46 1D+2 -0.00242 0.00911 -0.00001 -0.01641 0.00000 47 1D-2 -0.00003 0.00002 -0.03183 -0.00002 0.07153 48 16 O 1S 0.05714 -0.05808 0.00015 0.21276 0.00013 49 1PX 0.06370 -0.03551 0.00005 0.07032 0.00004 50 1PY -0.00001 0.00001 -0.01632 -0.00001 0.04686 51 1PZ 0.06207 -0.04566 0.00009 0.11453 0.00005 52 17 O 1S 0.05714 -0.05808 0.00015 0.21275 0.00012 53 1PX 0.06368 -0.03549 0.00005 0.07028 0.00004 54 1PY -0.00001 0.00001 -0.01632 -0.00002 0.04686 55 1PZ -0.06210 0.04567 -0.00008 -0.11455 -0.00005 6 7 8 9 10 O O O O O Eigenvalues -- -0.89761 -0.89091 -0.81667 -0.81350 -0.73390 1 1 C 1S 0.05832 0.00000 0.18439 0.25067 0.06770 2 1PX 0.21141 0.00001 -0.02769 0.08960 -0.19839 3 1PY -0.05892 -0.00001 0.27569 -0.15692 -0.19666 4 1PZ -0.00004 -0.03487 0.00001 -0.00003 0.00002 5 2 C 1S 0.05839 0.00000 0.18275 -0.25194 0.06765 6 1PX 0.21133 0.00001 -0.02829 -0.08947 -0.19839 7 1PY 0.05893 0.00001 -0.27674 -0.15509 0.19668 8 1PZ -0.00001 -0.03487 -0.00001 -0.00001 0.00001 9 3 C 1S 0.22606 0.00002 -0.28122 -0.05175 -0.00358 10 1PX -0.10424 0.00000 -0.04922 0.32863 -0.06218 11 1PY 0.01360 0.00000 -0.18156 0.01088 0.16640 12 1PZ 0.00001 -0.00811 -0.00001 -0.00002 0.00001 13 4 C 1S -0.22877 -0.00001 0.06261 0.28653 0.06562 14 1PX -0.16049 -0.00001 0.10333 0.04161 0.20796 15 1PY 0.13781 0.00001 -0.19053 0.19427 0.00853 16 1PZ 0.00002 -0.00232 -0.00002 0.00002 -0.00002 17 5 C 1S -0.22866 -0.00002 0.06065 -0.28687 0.06558 18 1PX -0.16055 -0.00001 0.10310 -0.04226 0.20794 19 1PY -0.13785 0.00000 0.19182 0.19301 -0.00855 20 1PZ 0.00000 -0.00232 0.00001 0.00004 -0.00002 21 6 C 1S 0.22616 0.00001 -0.28092 0.05363 -0.00356 22 1PX -0.10416 -0.00001 -0.05140 -0.32825 -0.06227 23 1PY -0.01356 0.00000 0.18163 0.00971 -0.16640 24 1PZ 0.00001 -0.00812 0.00003 0.00004 -0.00001 25 7 C 1S -0.11448 0.00000 -0.16777 -0.17466 0.17974 26 1PX -0.07067 -0.00002 0.10509 0.23058 0.22668 27 1PY -0.04226 -0.00001 0.07106 -0.00566 -0.25347 28 1PZ 0.00002 -0.09529 -0.00001 -0.00004 -0.00004 29 8 C 1S -0.11429 0.00000 -0.16670 0.17581 0.17962 30 1PX -0.07059 -0.00002 0.10361 -0.23137 0.22677 31 1PY 0.04229 0.00001 -0.07123 -0.00519 0.25336 32 1PZ 0.00002 -0.09521 -0.00001 0.00002 -0.00006 33 9 H 1S 0.10516 0.00001 -0.22878 -0.01327 0.10056 34 10 H 1S -0.13983 0.00000 0.02326 0.20392 0.14528 35 11 H 1S -0.13978 -0.00001 0.02187 -0.20405 0.14525 36 12 H 1S 0.10519 0.00001 -0.22870 0.01479 0.10056 37 13 H 1S -0.01649 0.00001 -0.12486 -0.10903 0.18236 38 14 H 1S -0.01641 0.00001 -0.12426 0.10992 0.18223 39 15 S 1S 0.14932 0.00000 -0.07608 0.00030 -0.23471 40 1PX -0.25924 -0.00007 -0.12252 0.00041 -0.05093 41 1PY 0.00009 -0.00001 0.00084 0.24923 -0.00015 42 1PZ 0.00006 -0.36994 0.00002 -0.00001 0.00000 43 1D 0 0.04081 -0.00001 0.02999 -0.00010 0.01122 44 1D+1 0.00001 0.05536 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 46 1D+2 0.01055 0.00001 0.04248 -0.00013 0.01359 47 1D-2 0.00001 0.00000 0.00013 0.04041 -0.00002 48 16 O 1S 0.41762 0.62567 0.31462 -0.00098 0.30036 49 1PX 0.05367 0.12083 -0.00153 0.00002 -0.05195 50 1PY 0.00002 0.00000 0.00017 0.05026 -0.00003 51 1PZ 0.12456 0.11676 0.02676 -0.00007 -0.06256 52 17 O 1S 0.41768 -0.62564 0.31459 -0.00096 0.30038 53 1PX 0.05363 -0.12079 -0.00154 0.00002 -0.05193 54 1PY 0.00001 0.00001 0.00017 0.05026 -0.00003 55 1PZ -0.12459 0.11679 -0.02675 0.00007 0.06258 11 12 13 14 15 O O O O O Eigenvalues -- -0.68248 -0.64444 -0.62243 -0.59533 -0.58825 1 1 C 1S -0.00487 -0.19007 0.09099 0.07064 -0.00010 2 1PX 0.15015 0.21225 0.21862 0.24309 -0.00007 3 1PY -0.11448 0.06370 -0.11365 0.00640 -0.00027 4 1PZ -0.00002 -0.00009 -0.00006 0.00011 0.39753 5 2 C 1S -0.00484 0.19007 0.09092 -0.07067 -0.00002 6 1PX 0.15013 -0.21227 0.21856 -0.24321 0.00003 7 1PY 0.11449 0.06379 0.11362 0.00622 0.00025 8 1PZ -0.00003 -0.00003 -0.00001 0.00015 0.39760 9 3 C 1S -0.08538 -0.19739 -0.00115 -0.00715 0.00000 10 1PX -0.14701 0.02982 -0.36364 0.04390 -0.00012 11 1PY -0.23690 -0.18237 0.09933 0.48253 -0.00017 12 1PZ -0.00003 -0.00005 0.00002 0.00015 0.25709 13 4 C 1S -0.00558 0.19875 -0.01922 -0.05950 0.00006 14 1PX -0.12092 0.16631 0.38963 0.17040 -0.00009 15 1PY -0.27281 0.10640 -0.10729 0.00829 -0.00028 16 1PZ -0.00001 -0.00002 -0.00004 0.00008 0.20352 17 5 C 1S -0.00564 -0.19873 -0.01918 0.05952 -0.00001 18 1PX -0.12093 -0.16625 0.38959 -0.17055 -0.00005 19 1PY 0.27286 0.10636 0.10720 0.00818 0.00026 20 1PZ 0.00005 0.00002 -0.00003 0.00011 0.20352 21 6 C 1S -0.08529 0.19742 -0.00117 0.00713 0.00004 22 1PX -0.14701 -0.02980 -0.36369 -0.04359 -0.00004 23 1PY 0.23687 -0.18241 -0.09905 0.48259 -0.00024 24 1PZ 0.00006 -0.00006 0.00001 0.00019 0.25712 25 7 C 1S 0.17002 -0.02456 -0.09855 -0.01689 -0.00001 26 1PX -0.13863 -0.36379 -0.09135 -0.19580 0.00025 27 1PY -0.31389 -0.05332 0.04613 0.06014 0.00002 28 1PZ 0.00001 0.00003 0.00001 0.00015 0.34687 29 8 C 1S 0.17006 0.02447 -0.09851 0.01691 0.00000 30 1PX -0.13847 0.36383 -0.09128 0.19579 0.00011 31 1PY 0.31407 -0.05350 -0.04595 0.06020 -0.00027 32 1PZ -0.00003 -0.00006 0.00003 0.00008 0.34677 33 9 H 1S -0.18819 -0.21718 0.06280 0.32890 -0.00010 34 10 H 1S -0.15843 0.23002 0.18506 0.07699 -0.00013 35 11 H 1S -0.15851 -0.22998 0.18505 -0.07703 -0.00016 36 12 H 1S -0.18811 0.21721 0.06260 -0.32892 0.00016 37 13 H 1S 0.27179 0.08165 -0.05833 -0.01153 -0.00006 38 14 H 1S 0.27194 -0.08184 -0.05822 0.01156 -0.00021 39 15 S 1S 0.00309 0.00003 0.16575 -0.00005 0.00001 40 1PX -0.07233 -0.00007 -0.09480 -0.00004 0.00011 41 1PY -0.00014 -0.17976 0.00002 -0.13539 0.00011 42 1PZ 0.00000 0.00000 0.00002 0.00009 0.25696 43 1D 0 -0.00454 0.00001 0.01541 0.00000 -0.00001 44 1D+1 0.00000 0.00000 0.00000 0.00001 0.02259 45 1D-1 0.00000 0.00000 0.00000 0.00000 -0.00003 46 1D+2 -0.05056 -0.00001 -0.00230 -0.00001 0.00003 47 1D-2 -0.00001 0.00121 -0.00001 -0.01356 0.00003 48 16 O 1S -0.06748 -0.00009 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44 1D+1 0.06707 45 1D-1 0.04466 46 1D+2 0.03160 47 1D-2 0.07780 48 16 O 1S 1.95055 49 1PX 1.55205 50 1PY 1.93123 51 1PZ 1.51818 52 17 O 1S 1.95055 53 1PX 1.55220 54 1PY 1.93123 55 1PZ 1.51801 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.846211 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.847051 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.187760 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.091190 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.090645 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.188342 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.714885 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.715038 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.397272 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.952004 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.951992 Mulliken charges: 1 1 C 0.153789 2 C 0.152949 3 C -0.187760 4 C -0.091190 5 C -0.090645 6 C -0.188342 7 C -0.865862 8 C -0.864686 9 H 0.187535 10 H 0.168931 11 H 0.168887 12 H 0.187585 13 H 0.285115 14 H 0.284962 15 S 2.602728 16 O -0.952004 17 O -0.951992 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.153789 2 C 0.152949 3 C -0.000225 4 C 0.077741 5 C 0.078242 6 C -0.000757 7 C -0.580747 8 C -0.579725 15 S 2.602728 16 O -0.952004 17 O -0.951992 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 12.2748 Y= 0.0022 Z= -0.0020 Tot= 12.2748 N-N= 3.238787150733D+02 E-N=-5.774003787652D+02 KE=-3.268353261568D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.283819 -1.153113 2 O -1.154983 -1.076877 3 O -1.032260 -0.982646 4 O -1.013301 -0.915460 5 O -0.955104 -0.901420 6 O -0.897608 -0.796154 7 O -0.890912 -0.765387 8 O -0.816671 -0.746097 9 O -0.813503 -0.730135 10 O -0.733898 -0.652893 11 O -0.682476 -0.623041 12 O -0.644445 -0.585973 13 O -0.622428 -0.522392 14 O -0.595325 -0.523540 15 O -0.588249 -0.513755 16 O -0.580853 -0.497199 17 O -0.568902 -0.481674 18 O -0.519006 -0.443072 19 O -0.514535 -0.440344 20 O -0.502887 -0.412530 21 O -0.495106 -0.412767 22 O -0.460847 -0.411059 23 O -0.431180 -0.374755 24 O -0.386899 -0.351757 25 O -0.362489 -0.257885 26 O -0.362443 -0.256136 27 O -0.350262 -0.260610 28 O -0.346910 -0.253096 29 V -0.150321 -0.308299 30 V -0.044636 -0.274888 31 V -0.038231 -0.274500 32 V 0.031896 -0.235504 33 V 0.055739 -0.205462 34 V 0.068133 -0.208421 35 V 0.073227 -0.166813 36 V 0.088767 -0.237087 37 V 0.107371 -0.193292 38 V 0.111860 -0.182859 39 V 0.115377 -0.161588 40 V 0.123381 -0.193292 41 V 0.139364 -0.227798 42 V 0.142385 -0.161805 43 V 0.152285 -0.075704 44 V 0.152364 -0.179392 45 V 0.161449 -0.171602 46 V 0.165690 -0.216393 47 V 0.166285 -0.248928 48 V 0.171212 -0.230767 49 V 0.175314 -0.272560 50 V 0.195052 -0.204091 51 V 0.330777 -0.114584 52 V 0.332664 -0.123065 53 V 0.338143 -0.090287 54 V 0.352463 -0.098280 55 V 0.353178 -0.088219 Total kinetic energy from orbitals=-3.268353261568D+01 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 -0.035804515 -0.065790036 -0.000007365 2 6 0.035809859 -0.065785706 -0.000014040 3 6 0.012440680 0.057721022 0.000002924 4 6 0.053491580 -0.020114828 -0.000008568 5 6 -0.053481978 -0.020112779 0.000018706 6 6 -0.012456458 0.057717601 0.000002131 7 6 -0.195890626 0.204555432 0.000033648 8 6 0.195481254 0.204087724 0.000045827 9 1 -0.003132887 -0.000847480 0.000003518 10 1 -0.001185507 -0.002583190 -0.000001135 11 1 0.001187018 -0.002572909 -0.000005189 12 1 0.003118085 -0.000854047 -0.000003628 13 1 -0.012619313 0.004181123 -0.000002199 14 1 0.012602506 0.004189626 -0.000003729 15 16 0.000365406 -0.473919247 -0.000080104 16 8 0.000039665 0.060077159 -0.075924604 17 8 0.000035229 0.060050537 0.075943808 ------------------------------------------------------------------- Cartesian Forces: Max 0.473919247 RMS 0.091666712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.256819225 RMS 0.044175686 Search for a local minimum. Step number 1 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01713 0.01720 0.02085 0.02088 0.02132 Eigenvalues --- 0.02141 0.02188 0.02225 0.02241 0.03782 Eigenvalues --- 0.04045 0.04921 0.09973 0.13255 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16687 0.17735 0.22000 0.22588 0.23525 Eigenvalues --- 0.24009 0.24641 0.33654 0.33655 0.33803 Eigenvalues --- 0.33805 0.34743 0.35098 0.35099 0.35223 Eigenvalues --- 0.37283 0.39757 0.39757 0.42018 0.43680 Eigenvalues --- 0.46219 0.47671 0.48700 1.06761 1.12301 RFO step: Lambda=-1.73108059D-01 EMin= 1.71253509D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.692 Iteration 1 RMS(Cart)= 0.03322188 RMS(Int)= 0.00063385 Iteration 2 RMS(Cart)= 0.00090153 RMS(Int)= 0.00017464 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00017464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73213 0.07671 0.00000 0.05750 0.05699 2.78911 R2 2.60834 0.04048 0.00000 0.04111 0.04109 2.64943 R3 2.75459 -0.02465 0.00000 -0.04162 -0.04177 2.71282 R4 2.60845 0.04048 0.00000 0.04110 0.04108 2.64953 R5 2.75428 -0.02457 0.00000 -0.04157 -0.04172 2.71257 R6 2.65490 -0.02585 0.00000 -0.02758 -0.02756 2.62733 R7 2.07664 -0.00315 0.00000 -0.00426 -0.00426 2.07238 R8 2.62665 0.03988 0.00000 0.04494 0.04498 2.67163 R9 2.07919 -0.00283 0.00000 -0.00384 -0.00384 2.07534 R10 2.65491 -0.02584 0.00000 -0.02757 -0.02755 2.62737 R11 2.07917 -0.00282 0.00000 -0.00383 -0.00383 2.07533 R12 2.07660 -0.00313 0.00000 -0.00424 -0.00424 2.07236 R13 2.05516 0.01075 0.00000 0.01420 0.01420 2.06936 R14 2.65917 0.25682 0.00000 0.14312 0.14350 2.80267 R15 2.05515 0.01073 0.00000 0.01417 0.01417 2.06932 R16 2.66013 0.25624 0.00000 0.14312 0.14350 2.80364 R17 3.15584 -0.09668 0.00000 -0.11722 -0.11722 3.03862 R18 3.15584 -0.09668 0.00000 -0.11722 -0.11722 3.03862 A1 2.10144 -0.01500 0.00000 -0.00959 -0.00944 2.09200 A2 1.86809 0.04499 0.00000 0.02033 0.01979 1.88788 A3 2.31365 -0.02999 0.00000 -0.01074 -0.01035 2.30330 A4 2.10154 -0.01505 0.00000 -0.00963 -0.00948 2.09206 A5 1.86811 0.04505 0.00000 0.02034 0.01980 1.88791 A6 2.31354 -0.03001 0.00000 -0.01072 -0.01032 2.30321 A7 2.06738 0.00691 0.00000 0.00093 0.00083 2.06821 A8 2.11658 -0.00429 0.00000 -0.00219 -0.00214 2.11444 A9 2.09922 -0.00262 0.00000 0.00126 0.00131 2.10053 A10 2.11427 0.00813 0.00000 0.00869 0.00864 2.12291 A11 2.07888 -0.00433 0.00000 -0.00489 -0.00487 2.07402 A12 2.09003 -0.00380 0.00000 -0.00380 -0.00378 2.08626 A13 2.11431 0.00812 0.00000 0.00868 0.00863 2.12295 A14 2.09008 -0.00380 0.00000 -0.00381 -0.00379 2.08629 A15 2.07880 -0.00432 0.00000 -0.00487 -0.00485 2.07395 A16 2.06743 0.00689 0.00000 0.00091 0.00081 2.06824 A17 2.11664 -0.00428 0.00000 -0.00220 -0.00214 2.11450 A18 2.09911 -0.00261 0.00000 0.00128 0.00134 2.10045 A19 2.17682 -0.00502 0.00000 -0.02179 -0.02188 2.15493 A20 1.88815 -0.00602 0.00000 0.01020 0.01039 1.89854 A21 2.21822 0.01104 0.00000 0.01159 0.01149 2.22971 A22 2.17716 -0.00506 0.00000 -0.02178 -0.02188 2.15528 A23 1.88802 -0.00595 0.00000 0.01016 0.01036 1.89838 A24 2.21800 0.01102 0.00000 0.01162 0.01152 2.22953 A25 1.91241 -0.07807 0.00000 -0.06103 -0.06034 1.85207 A26 1.90998 0.02021 0.00000 0.01258 0.01221 1.92220 A27 1.90998 0.02021 0.00000 0.01258 0.01221 1.92220 A28 1.90998 0.02014 0.00000 0.01244 0.01208 1.92206 A29 1.90998 0.02014 0.00000 0.01244 0.01207 1.92206 A30 1.91145 -0.00266 0.00000 0.01099 0.01074 1.92219 D1 -0.00021 0.00000 0.00000 0.00001 0.00001 -0.00020 D2 3.14148 0.00000 0.00000 0.00001 0.00001 3.14149 D3 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D4 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D5 0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00020 D6 -3.14138 0.00000 0.00000 -0.00001 -0.00001 -3.14139 D7 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14145 D8 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D9 3.14153 0.00000 0.00000 0.00001 0.00001 3.14154 D10 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D11 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D12 -3.14151 -0.00001 0.00000 -0.00001 -0.00001 -3.14152 D13 0.00011 0.00000 0.00000 0.00000 0.00000 0.00010 D14 -3.14144 0.00000 0.00000 -0.00001 -0.00001 -3.14144 D15 3.14156 0.00001 0.00000 0.00000 0.00000 3.14157 D16 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D17 -3.14138 0.00000 0.00000 -0.00001 -0.00001 -3.14139 D18 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D19 0.00033 -0.00001 0.00000 -0.00001 -0.00001 0.00031 D20 -3.14140 0.00000 0.00000 -0.00001 -0.00001 -3.14141 D21 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D22 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D23 3.14153 0.00000 0.00000 0.00001 0.00001 3.14154 D24 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D25 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D26 3.14145 0.00000 0.00000 0.00001 0.00001 3.14146 D27 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D28 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 D29 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00010 D30 3.14148 0.00000 0.00000 0.00001 0.00001 3.14149 D31 -3.14155 0.00000 0.00000 -0.00001 -0.00001 -3.14156 D32 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D33 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D34 2.09430 -0.01073 0.00000 -0.01441 -0.01438 2.07992 D35 -2.09428 0.01073 0.00000 0.01442 0.01439 -2.07989 D36 -3.14148 0.00000 0.00000 -0.00001 -0.00001 -3.14149 D37 -1.04719 -0.01073 0.00000 -0.01442 -0.01439 -1.06158 D38 1.04741 0.01073 0.00000 0.01441 0.01438 1.06179 D39 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D40 -2.09434 0.01069 0.00000 0.01433 0.01429 -2.08005 D41 2.09424 -0.01069 0.00000 -0.01433 -0.01429 2.07994 D42 3.14140 0.00000 0.00000 0.00001 0.00001 3.14140 D43 1.04711 0.01069 0.00000 0.01433 0.01430 1.06141 D44 -1.04750 -0.01069 0.00000 -0.01433 -0.01429 -1.06178 Item Value Threshold Converged? Maximum Force 0.256819 0.000450 NO RMS Force 0.044176 0.000300 NO Maximum Displacement 0.126254 0.001800 NO RMS Displacement 0.033024 0.001200 NO Predicted change in Energy=-8.616607D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.765443 -0.571638 0.000000 2 6 0 -3.289509 -0.571658 -0.000002 3 6 0 -2.591291 0.644192 0.000001 4 6 0 -3.320489 1.827945 0.000131 5 6 0 -4.734255 1.827958 0.000252 6 6 0 -5.463526 0.644229 0.000252 7 6 0 -5.213066 -1.935628 -0.000223 8 6 0 -2.841927 -1.935522 -0.000142 9 1 0 -1.494907 0.668718 -0.000140 10 1 0 -2.779125 2.783466 0.000151 11 1 0 -5.275632 2.783468 0.000481 12 1 0 -6.559895 0.668910 0.000446 13 1 0 -6.269312 -2.224588 -0.000218 14 1 0 -1.785805 -2.224845 0.000009 15 16 0 -4.027776 -2.827091 -0.000332 16 8 0 -4.027771 -3.748072 1.317758 17 8 0 -4.027677 -3.747629 -1.318732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475934 0.000000 3 C 2.491019 1.402069 0.000000 4 C 2.801051 2.399803 1.390324 0.000000 5 C 2.399798 2.800973 2.448183 1.413767 0.000000 6 C 1.402017 2.490930 2.872235 2.448222 1.390342 7 C 1.435562 2.358069 3.678203 4.212640 3.793922 8 C 2.357985 1.435428 2.591860 3.793772 4.212444 9 H 3.497841 2.181543 1.096658 2.162534 3.440525 10 H 3.898997 3.393722 2.147505 1.098224 2.176127 11 H 3.393674 3.898917 3.432519 2.176145 1.098220 12 H 2.181517 3.497776 3.968681 3.440511 2.162487 13 H 2.234697 3.407552 4.664519 5.011845 4.333536 14 H 3.407541 2.234760 2.979963 4.333631 5.011843 15 S 2.373019 2.373187 3.756766 4.708462 4.708353 16 O 3.517155 3.517262 4.805407 5.773072 5.772959 17 O 3.517140 3.517205 4.805242 5.772914 5.772880 6 7 8 9 10 6 C 0.000000 7 C 2.591986 0.000000 8 C 3.678029 2.371140 0.000000 9 H 3.968695 4.539530 2.931984 0.000000 10 H 3.432542 5.309795 4.719406 2.474141 0.000000 11 H 2.147475 4.719511 5.309593 4.331979 2.496506 12 H 1.096646 2.932160 4.539421 5.064988 4.331924 13 H 2.979833 1.095058 3.439554 5.582667 6.104262 14 H 4.664463 3.439443 1.095035 2.908149 5.105866 15 S 3.756519 1.483111 1.483622 4.316956 5.747824 16 O 4.805156 2.535143 2.535434 5.259306 6.779100 17 O 4.805184 2.535145 2.535431 5.259062 6.778904 11 12 13 14 15 11 H 0.000000 12 H 2.474002 0.000000 13 H 5.105686 2.908053 0.000000 14 H 6.104268 5.582629 4.483507 0.000000 15 S 5.747653 4.316670 2.321097 2.321451 0.000000 16 O 6.778893 5.258963 3.013730 3.013818 1.607970 17 O 6.778859 5.259104 3.013812 3.013957 1.607971 16 17 16 O 0.000000 17 O 2.636490 0.000000 Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627886 -0.737944 -0.000125 2 6 0 0.627997 0.737991 -0.000123 3 6 0 1.843908 1.436101 -0.000127 4 6 0 3.027597 0.706798 -0.000256 5 6 0 3.027485 -0.706969 -0.000377 6 6 0 1.843691 -1.436135 -0.000377 7 6 0 -0.736144 -1.185446 0.000098 8 6 0 -0.735828 1.185693 0.000017 9 1 0 1.868532 2.532482 0.000015 10 1 0 3.983166 1.248076 -0.000276 11 1 0 3.982946 -1.248430 -0.000606 12 1 0 1.868274 -2.532505 -0.000571 13 1 0 -1.025198 -2.241667 0.000093 14 1 0 -1.025057 2.241841 -0.000134 15 16 0 -1.627502 -0.000077 0.000206 16 8 0 -2.548483 0.000009 -1.317883 17 8 0 -2.548040 0.000104 1.318607 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6587206 0.7091707 0.6384793 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.9027051000 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= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_CT_PRODUCTOPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. 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) = 0.124882088471 A.U. after 17 cycles NFock= 16 Conv=0.81D-08 -V/T= 1.0038 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 -0.026201424 -0.066492351 -0.000008012 2 6 0.026205067 -0.066478568 -0.000014689 3 6 0.002759395 0.046644012 0.000003813 4 6 0.041271186 -0.019099123 -0.000007331 5 6 -0.041269019 -0.019103519 0.000015744 6 6 -0.002767524 0.046647290 0.000000383 7 6 -0.126811295 0.171763215 0.000030389 8 6 0.126511967 0.171397913 0.000038625 9 1 -0.002439873 -0.002139903 0.000002920 10 1 -0.002301215 -0.000967974 -0.000000907 11 1 0.002302769 -0.000961338 -0.000004433 12 1 0.002431588 -0.002144751 -0.000003158 13 1 -0.002819543 0.001944288 -0.000002431 14 1 0.002811971 0.001951951 -0.000005607 15 16 0.000278038 -0.371717134 -0.000063887 16 8 0.000020812 0.054389041 -0.063830966 17 8 0.000017101 0.054366953 0.063849547 ------------------------------------------------------------------- Cartesian Forces: Max 0.371717134 RMS 0.071671761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.178414962 RMS 0.032050906 Search for a local minimum. Step number 2 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.05D-01 DEPred=-8.62D-02 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0810D-01 Trust test= 1.21D+00 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05225172 RMS(Int)= 0.01297820 Iteration 2 RMS(Cart)= 0.01470258 RMS(Int)= 0.00106843 Iteration 3 RMS(Cart)= 0.00011195 RMS(Int)= 0.00106480 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00106480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78911 0.04484 0.11397 0.00000 0.11085 2.89996 R2 2.64943 0.02779 0.08217 0.00000 0.08205 2.73148 R3 2.71282 -0.03831 -0.08354 0.00000 -0.08453 2.62829 R4 2.64953 0.02779 0.08216 0.00000 0.08204 2.73157 R5 2.71257 -0.03824 -0.08343 0.00000 -0.08443 2.62814 R6 2.62733 -0.02386 -0.05513 0.00000 -0.05499 2.57234 R7 2.07238 -0.00249 -0.00852 0.00000 -0.00852 2.06387 R8 2.67163 0.02605 0.08996 0.00000 0.09021 2.76184 R9 2.07534 -0.00198 -0.00769 0.00000 -0.00769 2.06765 R10 2.62737 -0.02386 -0.05509 0.00000 -0.05496 2.57241 R11 2.07533 -0.00197 -0.00766 0.00000 -0.00766 2.06767 R12 2.07236 -0.00248 -0.00848 0.00000 -0.00848 2.06389 R13 2.06936 0.00221 0.02839 0.00000 0.02839 2.09775 R14 2.80267 0.17841 0.28700 0.00000 0.28920 3.09187 R15 2.06932 0.00220 0.02834 0.00000 0.02834 2.09765 R16 2.80364 0.17798 0.28701 0.00000 0.28920 3.09284 R17 3.03862 -0.08348 -0.23444 0.00000 -0.23444 2.80418 R18 3.03862 -0.08348 -0.23444 0.00000 -0.23444 2.80419 A1 2.09200 -0.01085 -0.01888 0.00000 -0.01800 2.07400 A2 1.88788 0.03113 0.03957 0.00000 0.03630 1.92418 A3 2.30330 -0.02028 -0.02070 0.00000 -0.01831 2.28500 A4 2.09206 -0.01088 -0.01895 0.00000 -0.01808 2.07399 A5 1.88791 0.03117 0.03960 0.00000 0.03633 1.92424 A6 2.30321 -0.02029 -0.02065 0.00000 -0.01826 2.28496 A7 2.06821 0.00605 0.00166 0.00000 0.00104 2.06925 A8 2.11444 -0.00518 -0.00428 0.00000 -0.00397 2.11047 A9 2.10053 -0.00086 0.00262 0.00000 0.00293 2.10346 A10 2.12291 0.00483 0.01728 0.00000 0.01702 2.13993 A11 2.07402 -0.00083 -0.00973 0.00000 -0.00960 2.06441 A12 2.08626 -0.00400 -0.00755 0.00000 -0.00742 2.07884 A13 2.12295 0.00482 0.01727 0.00000 0.01701 2.13995 A14 2.08629 -0.00400 -0.00757 0.00000 -0.00744 2.07885 A15 2.07395 -0.00082 -0.00970 0.00000 -0.00957 2.06438 A16 2.06824 0.00603 0.00162 0.00000 0.00100 2.06924 A17 2.11450 -0.00518 -0.00429 0.00000 -0.00398 2.11052 A18 2.10045 -0.00085 0.00267 0.00000 0.00298 2.10343 A19 2.15493 -0.00245 -0.04377 0.00000 -0.04424 2.11069 A20 1.89854 -0.00051 0.02079 0.00000 0.02174 1.92028 A21 2.22971 0.00297 0.02298 0.00000 0.02251 2.25221 A22 2.15528 -0.00249 -0.04376 0.00000 -0.04424 2.11105 A23 1.89838 -0.00046 0.02071 0.00000 0.02167 1.92004 A24 2.22953 0.00295 0.02305 0.00000 0.02257 2.25210 A25 1.85207 -0.06132 -0.12068 0.00000 -0.11604 1.73603 A26 1.92220 0.01456 0.02443 0.00000 0.02218 1.94437 A27 1.92220 0.01456 0.02443 0.00000 0.02218 1.94438 A28 1.92206 0.01453 0.02416 0.00000 0.02193 1.94400 A29 1.92206 0.01452 0.02415 0.00000 0.02192 1.94398 A30 1.92219 0.00153 0.02147 0.00000 0.02008 1.94227 D1 -0.00020 0.00000 0.00002 0.00000 0.00002 -0.00018 D2 3.14149 0.00000 0.00001 0.00000 0.00001 3.14150 D3 3.14143 0.00000 0.00001 0.00000 0.00001 3.14144 D4 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D5 0.00020 0.00000 -0.00002 0.00000 -0.00002 0.00018 D6 -3.14139 0.00000 -0.00002 0.00000 -0.00002 -3.14141 D7 -3.14145 0.00000 -0.00001 0.00000 -0.00001 -3.14146 D8 0.00015 0.00000 -0.00001 0.00000 -0.00001 0.00014 D9 3.14154 0.00000 0.00001 0.00000 0.00001 3.14155 D10 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00002 D11 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D12 -3.14152 0.00000 -0.00002 0.00000 -0.00002 -3.14153 D13 0.00010 0.00000 -0.00001 0.00000 -0.00001 0.00009 D14 -3.14144 0.00000 -0.00001 0.00000 -0.00001 -3.14146 D15 3.14157 0.00000 0.00001 0.00000 0.00001 3.14158 D16 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D17 -3.14139 0.00000 -0.00002 0.00000 -0.00002 -3.14141 D18 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D19 0.00031 0.00000 -0.00003 0.00000 -0.00003 0.00029 D20 -3.14141 0.00000 -0.00001 0.00000 -0.00001 -3.14142 D21 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14158 0.00000 0.00001 0.00000 0.00001 3.14158 D23 3.14154 0.00000 0.00001 0.00000 0.00001 3.14155 D24 -0.00006 0.00000 0.00001 0.00000 0.00001 -0.00005 D25 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D26 3.14146 0.00000 0.00002 0.00000 0.00002 3.14148 D27 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D28 -0.00012 0.00000 0.00002 0.00000 0.00002 -0.00011 D29 -0.00010 0.00000 0.00002 0.00000 0.00002 -0.00009 D30 3.14149 0.00000 0.00002 0.00000 0.00002 3.14151 D31 -3.14156 0.00000 -0.00001 0.00000 -0.00001 -3.14157 D32 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00002 D33 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D34 2.07992 -0.01052 -0.02876 0.00000 -0.02843 2.05149 D35 -2.07989 0.01053 0.02877 0.00000 0.02845 -2.05144 D36 -3.14149 0.00000 -0.00001 0.00000 -0.00001 -3.14150 D37 -1.06158 -0.01053 -0.02877 0.00000 -0.02845 -1.09003 D38 1.06179 0.01052 0.02876 0.00000 0.02843 1.09022 D39 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D40 -2.08005 0.01049 0.02858 0.00000 0.02824 -2.05181 D41 2.07994 -0.01049 -0.02859 0.00000 -0.02824 2.05170 D42 3.14140 0.00000 0.00001 0.00000 0.00001 3.14141 D43 1.06141 0.01050 0.02859 0.00000 0.02825 1.08966 D44 -1.06178 -0.01049 -0.02858 0.00000 -0.02823 -1.09002 Item Value Threshold Converged? Maximum Force 0.178415 0.000450 NO RMS Force 0.032051 0.000300 NO Maximum Displacement 0.261750 0.001800 NO RMS Displacement 0.064771 0.001200 NO Predicted change in Energy=-1.170527D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.794777 -0.603061 0.000001 2 6 0 -3.260184 -0.603121 -0.000007 3 6 0 -2.563088 0.663165 0.000004 4 6 0 -3.296627 1.809833 0.000134 5 6 0 -4.758131 1.809873 0.000261 6 6 0 -5.491773 0.663228 0.000251 7 6 0 -5.276164 -1.907926 -0.000209 8 6 0 -2.778856 -1.907925 -0.000142 9 1 0 -1.471661 0.702957 -0.000126 10 1 0 -2.764331 2.765782 0.000152 11 1 0 -5.290394 2.765850 0.000472 12 1 0 -6.583204 0.703140 0.000431 13 1 0 -6.367004 -2.113722 -0.000194 14 1 0 -1.688146 -2.114127 0.000007 15 16 0 -4.027847 -2.965603 -0.000352 16 8 0 -4.027649 -3.803273 1.224513 17 8 0 -4.027569 -3.802854 -1.225507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534593 0.000000 3 C 2.565885 1.445484 0.000000 4 C 2.840161 2.413229 1.361223 0.000000 5 C 2.413212 2.840138 2.476521 1.461504 0.000000 6 C 1.445438 2.565858 2.928685 2.476564 1.361259 7 C 1.390829 2.401393 3.737819 4.211924 3.753717 8 C 2.401377 1.390751 2.580128 3.753639 4.211835 9 H 3.570544 2.214646 1.092152 2.134403 3.467874 10 H 3.933423 3.405199 2.112225 1.094156 2.211108 11 H 3.405172 3.933410 3.443760 2.211125 1.094164 12 H 2.214640 3.570543 4.020315 3.467904 2.134420 13 H 2.180366 3.454598 4.709659 4.982118 4.240645 14 H 3.454631 2.180468 2.911850 4.240834 4.982227 15 S 2.483905 2.484074 3.913243 4.831094 4.830992 16 O 3.511307 3.511328 4.857307 5.791413 5.791357 17 O 3.511289 3.511271 4.857151 5.791263 5.791281 6 7 8 9 10 6 C 0.000000 7 C 2.580178 0.000000 8 C 3.737746 2.497308 0.000000 9 H 4.020308 4.614212 2.919839 0.000000 10 H 3.443787 5.305926 4.673729 2.434387 0.000000 11 H 2.112243 4.673798 5.305845 4.340305 2.526063 12 H 1.092161 2.919935 4.614187 5.111543 4.340309 13 H 2.911611 1.110083 3.594046 5.647837 6.065378 14 H 4.709700 3.593938 1.110030 2.825390 4.997167 15 S 3.912990 1.636147 1.636662 4.471288 5.869007 16 O 4.857171 2.578968 2.579072 5.323432 6.800553 17 O 4.857187 2.578972 2.579063 5.323209 6.800367 11 12 13 14 15 11 H 0.000000 12 H 2.434364 0.000000 13 H 4.996930 2.825147 0.000000 14 H 6.065505 5.647883 4.678858 0.000000 15 S 5.868864 4.470965 2.489450 2.489821 0.000000 16 O 6.800454 5.323251 3.134817 3.134630 1.483909 17 O 6.800413 5.323361 3.134887 3.134738 1.483912 16 17 16 O 0.000000 17 O 2.450020 0.000000 Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.629959 -0.767268 -0.000129 2 6 0 0.630007 0.767325 -0.000122 3 6 0 1.896343 1.464332 -0.000133 4 6 0 3.042959 0.730712 -0.000263 5 6 0 3.042896 -0.730792 -0.000389 6 6 0 1.896199 -1.464352 -0.000380 7 6 0 -0.674940 -1.248563 0.000080 8 6 0 -0.674762 1.248746 0.000013 9 1 0 1.936211 2.555756 -0.000002 10 1 0 3.998945 1.262941 -0.000281 11 1 0 3.998835 -1.263122 -0.000601 12 1 0 1.936034 -2.555787 -0.000559 13 1 0 -0.880813 -2.339389 0.000065 14 1 0 -0.880888 2.339470 -0.000135 15 16 0 -1.732528 -0.000171 0.000223 16 8 0 -2.570199 0.000086 -1.224642 17 8 0 -2.569780 0.000166 1.225378 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6425471 0.6970753 0.6161393 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.2212093027 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= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_CT_PRODUCTOPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000001 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. 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) = 0.908740996528E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 1.0003 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 -0.001697842 -0.040656644 -0.000004430 2 6 0.001710964 -0.040625880 -0.000013377 3 6 -0.009920231 0.009404501 0.000003374 4 6 0.005040268 -0.005630666 -0.000002809 5 6 -0.005058240 -0.005654487 0.000010006 6 6 0.009923223 0.009436897 -0.000003828 7 6 -0.040970285 0.093308732 0.000019518 8 6 0.040791696 0.093121004 0.000024625 9 1 -0.001262484 -0.004643760 0.000001948 10 1 -0.004766856 0.002004146 -0.000000371 11 1 0.004768883 0.002002000 -0.000003201 12 1 0.001267734 -0.004644688 -0.000002636 13 1 0.013317109 -0.003409945 -0.000003078 14 1 -0.013312125 -0.003399565 -0.000008259 15 16 0.000193906 -0.141621664 -0.000026559 16 8 -0.000012632 0.020506413 -0.009644147 17 8 -0.000013087 0.020503606 0.009653225 ------------------------------------------------------------------- Cartesian Forces: Max 0.141621664 RMS 0.030058852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057259908 RMS 0.012047003 Search for a local minimum. Step number 3 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01706 0.01722 0.02085 0.02086 0.02132 Eigenvalues --- 0.02143 0.02187 0.02224 0.02237 0.03991 Eigenvalues --- 0.04164 0.04731 0.11122 0.13561 0.14697 Eigenvalues --- 0.15837 0.15935 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16135 0.22000 0.22532 0.23242 Eigenvalues --- 0.24028 0.24633 0.29677 0.33654 0.33659 Eigenvalues --- 0.33804 0.33815 0.35098 0.35107 0.35155 Eigenvalues --- 0.36274 0.39757 0.40035 0.42270 0.43565 Eigenvalues --- 0.46358 0.47666 0.48285 0.62350 1.11693 RFO step: Lambda=-2.32374841D-02 EMin= 1.70631533D-02 Quartic linear search produced a step of 0.44224. Iteration 1 RMS(Cart)= 0.03470876 RMS(Int)= 0.00187925 Iteration 2 RMS(Cart)= 0.00205457 RMS(Int)= 0.00104632 Iteration 3 RMS(Cart)= 0.00000316 RMS(Int)= 0.00104631 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00104631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89996 -0.00606 0.04902 -0.06837 -0.02187 2.87809 R2 2.73148 -0.00047 0.03629 -0.01896 0.01727 2.74875 R3 2.62829 -0.03871 -0.03738 -0.10756 -0.14582 2.48246 R4 2.73157 -0.00048 0.03628 -0.01899 0.01723 2.74880 R5 2.62814 -0.03868 -0.03734 -0.10748 -0.14570 2.48244 R6 2.57234 -0.00744 -0.02432 -0.00412 -0.02837 2.54396 R7 2.06387 -0.00143 -0.00377 -0.00339 -0.00715 2.05671 R8 2.76184 -0.00786 0.03989 -0.03653 0.00350 2.76534 R9 2.06765 -0.00057 -0.00340 -0.00051 -0.00391 2.06375 R10 2.57241 -0.00747 -0.02431 -0.00421 -0.02845 2.54396 R11 2.06767 -0.00057 -0.00339 -0.00052 -0.00391 2.06376 R12 2.06389 -0.00144 -0.00375 -0.00342 -0.00717 2.05672 R13 2.09775 -0.01245 0.01256 -0.04799 -0.03543 2.06232 R14 3.09187 0.05726 0.12789 0.02860 0.15822 3.25009 R15 2.09765 -0.01245 0.01253 -0.04796 -0.03543 2.06223 R16 3.09284 0.05704 0.12790 0.02850 0.15813 3.25097 R17 2.80418 -0.01954 -0.10368 0.00059 -0.10309 2.70109 R18 2.80419 -0.01954 -0.10368 0.00059 -0.10309 2.70109 A1 2.07400 -0.00384 -0.00796 -0.00553 -0.01282 2.06118 A2 1.92418 0.01254 0.01605 0.01138 0.02515 1.94933 A3 2.28500 -0.00869 -0.00810 -0.00585 -0.01233 2.27267 A4 2.07399 -0.00385 -0.00799 -0.00551 -0.01284 2.06114 A5 1.92424 0.01255 0.01607 0.01132 0.02511 1.94934 A6 2.28496 -0.00869 -0.00807 -0.00581 -0.01226 2.27270 A7 2.06925 0.00593 0.00046 0.02213 0.02217 2.09142 A8 2.11047 -0.00771 -0.00176 -0.04336 -0.04490 2.06557 A9 2.10346 0.00178 0.00130 0.02123 0.02273 2.12620 A10 2.13993 -0.00208 0.00753 -0.01663 -0.00934 2.13060 A11 2.06441 0.00636 -0.00425 0.04608 0.04195 2.10636 A12 2.07884 -0.00427 -0.00328 -0.02944 -0.03261 2.04623 A13 2.13995 -0.00208 0.00752 -0.01662 -0.00933 2.13062 A14 2.07885 -0.00427 -0.00329 -0.02945 -0.03262 2.04623 A15 2.06438 0.00636 -0.00423 0.04607 0.04195 2.10634 A16 2.06924 0.00593 0.00044 0.02215 0.02217 2.09141 A17 2.11052 -0.00771 -0.00176 -0.04337 -0.04491 2.06560 A18 2.10343 0.00178 0.00132 0.02121 0.02274 2.12617 A19 2.11069 0.00510 -0.01957 0.04077 0.02067 2.13136 A20 1.92028 0.00200 0.00961 0.02125 0.03193 1.95221 A21 2.25221 -0.00711 0.00995 -0.06202 -0.05260 2.19961 A22 2.11105 0.00508 -0.01956 0.04072 0.02062 2.13167 A23 1.92004 0.00204 0.00958 0.02127 0.03192 1.95196 A24 2.25210 -0.00712 0.00998 -0.06199 -0.05254 2.19955 A25 1.73603 -0.02912 -0.05132 -0.06523 -0.11410 1.62193 A26 1.94437 0.00452 0.00981 -0.00796 -0.00167 1.94270 A27 1.94438 0.00452 0.00981 -0.00797 -0.00168 1.94270 A28 1.94400 0.00455 0.00970 -0.00774 -0.00156 1.94244 A29 1.94398 0.00455 0.00970 -0.00774 -0.00156 1.94242 A30 1.94227 0.00768 0.00888 0.08004 0.08827 2.03055 D1 -0.00018 0.00000 0.00001 0.00004 0.00005 -0.00014 D2 3.14150 0.00000 0.00000 0.00001 0.00002 3.14152 D3 3.14144 0.00000 0.00000 0.00003 0.00004 3.14148 D4 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D5 0.00018 0.00000 -0.00001 -0.00004 -0.00005 0.00013 D6 -3.14141 0.00000 -0.00001 -0.00003 -0.00004 -3.14146 D7 -3.14146 0.00000 0.00000 -0.00003 -0.00004 -3.14149 D8 0.00014 0.00000 0.00000 -0.00003 -0.00003 0.00011 D9 3.14155 0.00000 0.00000 0.00000 0.00001 3.14156 D10 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D11 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D12 -3.14153 0.00000 -0.00001 -0.00002 -0.00002 -3.14156 D13 0.00009 0.00000 0.00000 -0.00003 -0.00003 0.00006 D14 -3.14146 0.00000 -0.00001 -0.00003 -0.00004 -3.14150 D15 3.14158 0.00000 0.00000 0.00001 0.00001 3.14158 D16 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D17 -3.14141 0.00000 -0.00001 -0.00003 -0.00003 -3.14144 D18 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D19 0.00029 0.00000 -0.00001 -0.00006 -0.00007 0.00022 D20 -3.14142 0.00000 0.00000 -0.00003 -0.00004 -3.14145 D21 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D22 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D23 3.14155 0.00000 0.00001 0.00002 0.00003 3.14158 D24 -0.00005 0.00000 0.00001 0.00002 0.00003 -0.00002 D25 -0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00003 D26 3.14148 0.00000 0.00001 0.00003 0.00004 3.14152 D27 -3.14159 0.00000 -0.00001 -0.00002 -0.00003 3.14157 D28 -0.00011 0.00000 0.00001 0.00003 0.00004 -0.00007 D29 -0.00009 0.00000 0.00001 0.00003 0.00004 -0.00005 D30 3.14151 0.00000 0.00001 0.00003 0.00004 3.14154 D31 -3.14157 0.00000 -0.00001 -0.00002 -0.00002 3.14159 D32 0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 D33 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 D34 2.05149 -0.00843 -0.01257 -0.04647 -0.05792 1.99357 D35 -2.05144 0.00844 0.01258 0.04649 0.05794 -1.99350 D36 -3.14150 0.00000 -0.00001 -0.00001 -0.00002 -3.14152 D37 -1.09003 -0.00844 -0.01258 -0.04650 -0.05795 -1.14798 D38 1.09022 0.00843 0.01257 0.04647 0.05792 1.14814 D39 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00006 D40 -2.05181 0.00844 0.01249 0.04662 0.05798 -1.99383 D41 2.05170 -0.00844 -0.01249 -0.04663 -0.05800 1.99370 D42 3.14141 0.00000 0.00000 0.00003 0.00004 3.14145 D43 1.08966 0.00845 0.01249 0.04666 0.05802 1.14768 D44 -1.09002 -0.00844 -0.01248 -0.04660 -0.05796 -1.14797 Item Value Threshold Converged? Maximum Force 0.057260 0.000450 NO RMS Force 0.012047 0.000300 NO Maximum Displacement 0.132641 0.001800 NO RMS Displacement 0.034774 0.001200 NO Predicted change in Energy=-2.412650D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.788955 -0.630304 0.000001 2 6 0 -3.265933 -0.630353 -0.000021 3 6 0 -2.580871 0.652832 0.000018 4 6 0 -3.295719 1.793563 0.000146 5 6 0 -4.759076 1.793577 0.000274 6 6 0 -5.473967 0.652876 0.000234 7 6 0 -5.274473 -1.850953 -0.000177 8 6 0 -2.780486 -1.851014 -0.000147 9 1 0 -1.492516 0.657608 -0.000089 10 1 0 -2.795838 2.764529 0.000165 11 1 0 -5.258947 2.764554 0.000447 12 1 0 -6.562325 0.657727 0.000378 13 1 0 -6.347784 -2.048478 -0.000159 14 1 0 -1.707297 -2.048918 -0.000042 15 16 0 -4.027828 -3.035793 -0.000358 16 8 0 -4.027716 -3.789831 1.213928 17 8 0 -4.027676 -3.789407 -1.214906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523021 0.000000 3 C 2.553835 1.454604 0.000000 4 C 2.846907 2.424099 1.346208 0.000000 5 C 2.424064 2.846912 2.458836 1.463357 0.000000 6 C 1.454576 2.553838 2.893096 2.458847 1.346205 7 C 1.313664 2.350339 3.677558 4.147042 3.680792 8 C 2.350337 1.313649 2.511790 3.680816 4.147031 9 H 3.539100 2.191770 1.088366 2.131182 3.458445 10 H 3.936674 3.427275 2.122610 1.092088 2.190218 11 H 3.427237 3.936686 3.410493 2.190225 1.092094 12 H 2.191772 3.539117 3.981457 3.458444 2.131165 13 H 2.107407 3.392474 4.635375 4.906768 4.157568 14 H 3.392504 2.107528 2.839469 4.157854 4.906946 15 S 2.523033 2.523217 3.962277 4.884533 4.884418 16 O 3.469253 3.469336 4.827442 5.760501 5.760407 17 O 3.469219 3.469268 4.827295 5.760353 5.760323 6 7 8 9 10 6 C 0.000000 7 C 2.511764 0.000000 8 C 3.677541 2.493987 0.000000 9 H 3.981454 4.538291 2.819939 0.000000 10 H 3.410492 5.238922 4.615569 2.477451 0.000000 11 H 2.122597 4.615533 5.238916 4.315695 2.463109 12 H 1.088369 2.819936 4.538292 5.069810 4.315674 13 H 2.839167 1.091335 3.572759 5.558465 5.981752 14 H 4.635461 3.572665 1.091284 2.715035 4.934997 15 S 3.962019 1.719875 1.720338 4.479846 5.929716 16 O 4.827250 2.605322 2.605489 5.261254 6.778671 17 O 4.827236 2.605316 2.605474 5.261061 6.778488 11 12 13 14 15 11 H 0.000000 12 H 2.477401 0.000000 13 H 4.934657 2.714695 0.000000 14 H 5.981951 5.558528 4.640487 0.000000 15 S 5.929560 4.479483 2.521307 2.521663 0.000000 16 O 6.778528 5.260962 3.144684 3.144654 1.429358 17 O 6.778460 5.261023 3.144733 3.144735 1.429358 16 17 16 O 0.000000 17 O 2.428835 0.000000 Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.612405 -0.761446 -0.000127 2 6 0 0.612478 0.761575 -0.000106 3 6 0 1.895718 1.446535 -0.000145 4 6 0 3.036391 0.731596 -0.000272 5 6 0 3.036288 -0.731761 -0.000400 6 6 0 1.895530 -1.446561 -0.000360 7 6 0 -0.608282 -1.246867 0.000051 8 6 0 -0.608144 1.247121 0.000020 9 1 0 1.900581 2.534890 -0.000037 10 1 0 4.007397 1.231400 -0.000292 11 1 0 4.007226 -1.231710 -0.000573 12 1 0 1.900294 -2.534920 -0.000504 13 1 0 -0.805893 -2.320162 0.000033 14 1 0 -0.805963 2.320325 -0.000084 15 16 0 -1.793023 -0.000127 0.000231 16 8 0 -2.547061 0.000045 -1.214055 17 8 0 -2.546637 0.000085 1.214780 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6832571 0.6988070 0.6184350 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.5763979130 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= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_CT_PRODUCTOPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. 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) = -0.116519483666E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9996 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 0.018203280 0.034797834 0.000005461 2 6 -0.018179387 0.034792125 -0.000002169 3 6 0.000346135 0.001017898 0.000001477 4 6 -0.001138825 0.004540553 -0.000000219 5 6 0.001143891 0.004549358 0.000004165 6 6 -0.000356382 0.001022039 -0.000001202 7 6 -0.041924882 -0.015740793 0.000001607 8 6 0.041782690 -0.015834913 0.000007259 9 1 0.001220299 -0.001785853 0.000000915 10 1 -0.001250089 0.000936462 -0.000000144 11 1 0.001251669 0.000937224 -0.000000989 12 1 -0.001219203 -0.001787796 -0.000001397 13 1 0.003546234 -0.006883896 -0.000002597 14 1 -0.003545566 -0.006876724 -0.000006000 15 16 0.000135176 -0.021072832 -0.000004152 16 8 -0.000007919 -0.006308146 0.019523337 17 8 -0.000007121 -0.006302540 -0.019525352 ------------------------------------------------------------------- Cartesian Forces: Max 0.041924882 RMS 0.012949033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044553377 RMS 0.008343382 Search for a local minimum. Step number 4 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.07D-02 DEPred=-2.41D-02 R= 8.60D-01 TightC=F SS= 1.41D+00 RLast= 4.35D-01 DXNew= 8.4853D-01 1.3043D+00 Trust test= 8.60D-01 RLast= 4.35D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01698 0.01732 0.02082 0.02085 0.02127 Eigenvalues --- 0.02143 0.02181 0.02219 0.02237 0.03893 Eigenvalues --- 0.04045 0.04639 0.12252 0.12434 0.13333 Eigenvalues --- 0.14381 0.15578 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16068 0.22000 0.22350 0.23432 Eigenvalues --- 0.24033 0.24633 0.32621 0.33654 0.33680 Eigenvalues --- 0.33804 0.33828 0.35098 0.35126 0.35603 Eigenvalues --- 0.37161 0.39757 0.42186 0.42543 0.43564 Eigenvalues --- 0.46533 0.47646 0.51986 0.66937 1.10877 RFO step: Lambda=-1.09265464D-02 EMin= 1.69845817D-02 Quartic linear search produced a step of -0.12037. Iteration 1 RMS(Cart)= 0.02682863 RMS(Int)= 0.00032160 Iteration 2 RMS(Cart)= 0.00032728 RMS(Int)= 0.00004657 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87809 0.00303 0.00263 -0.00487 -0.00215 2.87595 R2 2.74875 0.00417 -0.00208 0.01372 0.01165 2.76040 R3 2.48246 0.04455 0.01755 0.04804 0.06563 2.54809 R4 2.74880 0.00416 -0.00207 0.01369 0.01162 2.76042 R5 2.48244 0.04454 0.01754 0.04797 0.06554 2.54798 R6 2.54396 0.00546 0.00342 0.00020 0.00361 2.54758 R7 2.05671 0.00121 0.00086 0.00049 0.00135 2.05807 R8 2.76534 -0.00084 -0.00042 0.00098 0.00055 2.76590 R9 2.06375 0.00026 0.00047 -0.00075 -0.00028 2.06346 R10 2.54396 0.00547 0.00342 0.00020 0.00362 2.54758 R11 2.06376 0.00026 0.00047 -0.00076 -0.00029 2.06347 R12 2.05672 0.00121 0.00086 0.00048 0.00135 2.05807 R13 2.06232 -0.00224 0.00426 -0.01733 -0.01306 2.04926 R14 3.25009 0.02408 -0.01905 0.07442 0.05531 3.30541 R15 2.06223 -0.00224 0.00426 -0.01732 -0.01306 2.04917 R16 3.25097 0.02393 -0.01903 0.07432 0.05522 3.30619 R17 2.70109 0.01991 0.01241 0.00436 0.01677 2.71787 R18 2.70109 0.01991 0.01241 0.00436 0.01677 2.71787 A1 2.06118 -0.00117 0.00154 -0.00724 -0.00572 2.05546 A2 1.94933 0.00114 -0.00303 0.00639 0.00344 1.95278 A3 2.27267 0.00003 0.00148 0.00085 0.00227 2.27495 A4 2.06114 -0.00117 0.00155 -0.00723 -0.00571 2.05543 A5 1.94934 0.00116 -0.00302 0.00638 0.00344 1.95278 A6 2.27270 0.00001 0.00148 0.00086 0.00227 2.27497 A7 2.09142 0.00202 -0.00267 0.01379 0.01114 2.10256 A8 2.06557 -0.00285 0.00541 -0.02815 -0.02275 2.04281 A9 2.12620 0.00083 -0.00274 0.01436 0.01162 2.13781 A10 2.13060 -0.00085 0.00112 -0.00655 -0.00542 2.12518 A11 2.10636 0.00202 -0.00505 0.02441 0.01936 2.12572 A12 2.04623 -0.00116 0.00393 -0.01786 -0.01394 2.03229 A13 2.13062 -0.00085 0.00112 -0.00655 -0.00542 2.12519 A14 2.04623 -0.00116 0.00393 -0.01787 -0.01395 2.03229 A15 2.10634 0.00202 -0.00505 0.02442 0.01937 2.12571 A16 2.09141 0.00202 -0.00267 0.01379 0.01113 2.10254 A17 2.06560 -0.00285 0.00541 -0.02816 -0.02276 2.04284 A18 2.12617 0.00084 -0.00274 0.01438 0.01163 2.13780 A19 2.13136 0.00895 -0.00249 0.04933 0.04686 2.17822 A20 1.95221 -0.00261 -0.00384 0.00425 0.00037 1.95258 A21 2.19961 -0.00634 0.00633 -0.05358 -0.04723 2.15238 A22 2.13167 0.00892 -0.00248 0.04924 0.04678 2.17845 A23 1.95196 -0.00257 -0.00384 0.00431 0.00043 1.95239 A24 2.19955 -0.00635 0.00632 -0.05356 -0.04721 2.15234 A25 1.62193 0.00288 0.01373 -0.02133 -0.00768 1.61425 A26 1.94270 -0.00221 0.00020 -0.01285 -0.01248 1.93023 A27 1.94270 -0.00221 0.00020 -0.01286 -0.01248 1.93022 A28 1.94244 -0.00220 0.00019 -0.01274 -0.01237 1.93007 A29 1.94242 -0.00220 0.00019 -0.01274 -0.01237 1.93005 A30 2.03055 0.00513 -0.01063 0.05468 0.04419 2.07474 D1 -0.00014 0.00000 -0.00001 0.00006 0.00005 -0.00008 D2 3.14152 0.00000 0.00000 0.00002 0.00002 3.14153 D3 3.14148 0.00000 0.00000 0.00005 0.00004 3.14152 D4 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D5 0.00013 0.00000 0.00001 -0.00006 -0.00005 0.00008 D6 -3.14146 0.00000 0.00001 -0.00005 -0.00004 -3.14150 D7 -3.14149 0.00000 0.00000 -0.00005 -0.00004 -3.14153 D8 0.00011 0.00000 0.00000 -0.00004 -0.00004 0.00007 D9 3.14156 0.00000 0.00000 0.00001 0.00001 3.14156 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D12 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D13 0.00006 0.00000 0.00000 -0.00004 -0.00003 0.00003 D14 -3.14150 0.00000 0.00000 -0.00004 -0.00004 -3.14154 D15 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D16 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D17 -3.14144 0.00000 0.00000 -0.00004 -0.00004 -3.14148 D18 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00007 D19 0.00022 0.00000 0.00001 -0.00008 -0.00008 0.00014 D20 -3.14145 0.00000 0.00000 -0.00005 -0.00004 -3.14150 D21 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D22 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14156 D23 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D24 -0.00002 0.00000 0.00000 0.00003 0.00002 0.00000 D25 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D26 3.14152 0.00000 0.00000 0.00003 0.00003 3.14155 D27 3.14157 0.00000 0.00000 -0.00002 -0.00001 3.14155 D28 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00004 D29 -0.00005 0.00000 0.00000 0.00004 0.00003 -0.00002 D30 3.14154 0.00000 0.00000 0.00003 0.00002 3.14156 D31 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D32 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D33 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D34 1.99357 -0.00162 0.00697 -0.02657 -0.01963 1.97394 D35 -1.99350 0.00162 -0.00697 0.02659 0.01964 -1.97386 D36 -3.14152 0.00000 0.00000 -0.00002 -0.00001 -3.14153 D37 -1.14798 -0.00162 0.00698 -0.02660 -0.01965 -1.16762 D38 1.14814 0.00162 -0.00697 0.02656 0.01962 1.16776 D39 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D40 -1.99383 0.00164 -0.00698 0.02667 0.01972 -1.97411 D41 1.99370 -0.00164 0.00698 -0.02668 -0.01972 1.97398 D42 3.14145 0.00000 0.00000 0.00004 0.00004 3.14149 D43 1.14768 0.00164 -0.00698 0.02671 0.01975 1.16744 D44 -1.14797 -0.00163 0.00698 -0.02664 -0.01969 -1.16766 Item Value Threshold Converged? Maximum Force 0.044553 0.000450 NO RMS Force 0.008343 0.000300 NO Maximum Displacement 0.113558 0.001800 NO RMS Displacement 0.026701 0.001200 NO Predicted change in Energy=-6.005609D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.788387 -0.614992 0.000003 2 6 0 -3.266501 -0.615040 -0.000035 3 6 0 -2.585913 0.677476 0.000035 4 6 0 -3.295566 1.823696 0.000166 5 6 0 -4.759215 1.823721 0.000283 6 6 0 -5.468925 0.677535 0.000216 7 6 0 -5.291050 -1.866187 -0.000155 8 6 0 -2.763930 -1.866210 -0.000166 9 1 0 -1.496919 0.663694 -0.000047 10 1 0 -2.809324 2.801397 0.000195 11 1 0 -5.245421 2.801444 0.000430 12 1 0 -6.557920 0.663823 0.000327 13 1 0 -6.348038 -2.108570 -0.000137 14 1 0 -1.707059 -2.108883 -0.000115 15 16 0 -4.027788 -3.076013 -0.000354 16 8 0 -4.027721 -3.807550 1.237938 17 8 0 -4.027728 -3.807125 -1.238897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521886 0.000000 3 C 2.553697 1.460753 0.000000 4 C 2.859321 2.438910 1.348120 0.000000 5 C 2.438887 2.859327 2.457055 1.463649 0.000000 6 C 1.460739 2.553707 2.883012 2.457067 1.348121 7 C 1.348392 2.379951 3.713219 4.194902 3.728038 8 C 2.379910 1.348333 2.549908 3.728008 4.194848 9 H 3.531119 2.183251 1.089081 2.140266 3.462404 10 H 3.948215 3.446890 2.135638 1.091938 2.181267 11 H 3.446870 3.948226 3.403560 2.181267 1.091943 12 H 2.183258 3.531137 3.972031 3.462407 2.140258 13 H 2.159464 3.424398 4.681414 4.977982 4.241140 14 H 3.424368 2.159497 2.921675 4.241289 4.978055 15 S 2.575876 2.576033 4.020906 4.954120 4.954026 16 O 3.507638 3.507728 4.871004 5.811977 5.811892 17 O 3.507591 3.507656 4.870876 5.811841 5.811804 6 7 8 9 10 6 C 0.000000 7 C 2.549934 0.000000 8 C 3.713170 2.527120 0.000000 9 H 3.972030 4.560234 2.829440 0.000000 10 H 3.403566 5.286332 4.667827 2.508422 0.000000 11 H 2.135636 4.667854 5.286283 4.315234 2.436097 12 H 1.089082 2.829472 4.560200 5.061002 4.315228 13 H 2.921510 1.084423 3.592293 5.587379 6.052294 14 H 4.681428 3.592199 1.084375 2.780529 5.032478 15 S 4.020696 1.749145 1.749560 4.515607 6.002383 16 O 4.870834 2.626360 2.626570 5.284846 6.833351 17 O 4.870794 2.626348 2.626555 5.284692 6.833185 11 12 13 14 15 11 H 0.000000 12 H 2.508401 0.000000 13 H 5.032295 2.780326 0.000000 14 H 6.052381 5.587375 4.640980 0.000000 15 S 6.002260 4.515301 2.513863 2.514185 0.000000 16 O 6.833229 5.284578 3.131012 3.131089 1.438233 17 O 6.833147 5.284594 3.131048 3.131152 1.438233 16 17 16 O 0.000000 17 O 2.476836 0.000000 Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631233 -0.760883 -0.000126 2 6 0 0.631310 0.761003 -0.000088 3 6 0 1.923882 1.441485 -0.000159 4 6 0 3.070044 0.731739 -0.000289 5 6 0 3.069948 -0.731911 -0.000406 6 6 0 1.923705 -1.441527 -0.000339 7 6 0 -0.620004 -1.263443 0.000032 8 6 0 -0.619819 1.263676 0.000042 9 1 0 1.910189 2.530481 -0.000076 10 1 0 4.047784 1.217900 -0.000318 11 1 0 4.047631 -1.218197 -0.000554 12 1 0 1.909903 -2.530521 -0.000451 13 1 0 -0.862472 -2.320412 0.000014 14 1 0 -0.862405 2.320568 -0.000009 15 16 0 -1.829726 -0.000082 0.000231 16 8 0 -2.561263 0.000045 -1.238062 17 8 0 -2.560838 0.000038 1.238774 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6493991 0.6820227 0.6062402 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.7177859488 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= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_CT_PRODUCTOPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000001 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. 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) = -0.172933979545E-01 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 0.9995 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 0.005075019 -0.007131637 -0.000001183 2 6 -0.005087378 -0.007096553 -0.000002655 3 6 -0.000496571 -0.004503390 -0.000000111 4 6 -0.001129994 0.000705457 0.000000343 5 6 0.001132143 0.000710101 -0.000000023 6 6 0.000494530 -0.004506465 -0.000000445 7 6 -0.010811787 0.014536580 0.000004501 8 6 0.010719764 0.014414943 0.000005651 9 1 0.000792453 -0.000190551 0.000000430 10 1 0.000435496 -0.000383780 0.000000199 11 1 -0.000435089 -0.000384090 0.000000140 12 1 -0.000791869 -0.000191914 -0.000000988 13 1 0.002851634 -0.001605389 -0.000001292 14 1 -0.002843703 -0.001605934 -0.000003534 15 16 0.000097683 0.003966829 0.000000201 16 8 -0.000001259 -0.003367501 0.006441642 17 8 -0.000001073 -0.003366706 -0.006442877 ------------------------------------------------------------------- Cartesian Forces: Max 0.014536580 RMS 0.004413020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009479865 RMS 0.002444741 Search for a local minimum. Step number 5 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -5.64D-03 DEPred=-6.01D-03 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 1.4270D+00 5.4781D-01 Trust test= 9.39D-01 RLast= 1.83D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01697 0.01734 0.02074 0.02081 0.02125 Eigenvalues --- 0.02141 0.02178 0.02216 0.02237 0.03745 Eigenvalues --- 0.03913 0.04650 0.11005 0.12496 0.13182 Eigenvalues --- 0.14157 0.15351 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16145 0.22000 0.22177 0.24046 Eigenvalues --- 0.24254 0.24635 0.32205 0.33654 0.33679 Eigenvalues --- 0.33804 0.33813 0.35098 0.35163 0.35658 Eigenvalues --- 0.37605 0.39757 0.41871 0.42156 0.43955 Eigenvalues --- 0.46538 0.47640 0.50728 0.76251 1.10922 RFO step: Lambda=-1.70989521D-03 EMin= 1.69658068D-02 Quartic linear search produced a step of -0.01037. Iteration 1 RMS(Cart)= 0.00917846 RMS(Int)= 0.00008478 Iteration 2 RMS(Cart)= 0.00011330 RMS(Int)= 0.00002678 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87595 -0.00189 0.00002 -0.00669 -0.00658 2.86936 R2 2.76040 -0.00388 -0.00012 -0.00410 -0.00422 2.75618 R3 2.54809 -0.00948 -0.00068 -0.01531 -0.01596 2.53213 R4 2.76042 -0.00388 -0.00012 -0.00411 -0.00423 2.75620 R5 2.54798 -0.00944 -0.00068 -0.01521 -0.01587 2.53211 R6 2.54758 0.00045 -0.00004 0.00082 0.00077 2.54835 R7 2.05807 0.00079 -0.00001 0.00250 0.00249 2.06055 R8 2.76590 -0.00037 -0.00001 0.00148 0.00147 2.76736 R9 2.06346 -0.00015 0.00000 -0.00071 -0.00071 2.06276 R10 2.54758 0.00045 -0.00004 0.00083 0.00079 2.54836 R11 2.06347 -0.00015 0.00000 -0.00071 -0.00071 2.06276 R12 2.05807 0.00079 -0.00001 0.00250 0.00249 2.06055 R13 2.04926 -0.00242 0.00014 -0.01012 -0.00999 2.03927 R14 3.30541 0.00441 -0.00057 0.02420 0.02358 3.32898 R15 2.04917 -0.00241 0.00014 -0.01010 -0.00996 2.03921 R16 3.30619 0.00429 -0.00057 0.02408 0.02345 3.32964 R17 2.71787 0.00726 -0.00017 0.01719 0.01702 2.73488 R18 2.71787 0.00726 -0.00017 0.01719 0.01702 2.73489 A1 2.05546 0.00070 0.00006 0.00071 0.00075 2.05621 A2 1.95278 0.00407 -0.00004 0.01596 0.01601 1.96878 A3 2.27495 -0.00476 -0.00002 -0.01667 -0.01675 2.25819 A4 2.05543 0.00069 0.00006 0.00071 0.00075 2.05619 A5 1.95278 0.00407 -0.00004 0.01595 0.01599 1.96877 A6 2.27497 -0.00477 -0.00002 -0.01666 -0.01675 2.25822 A7 2.10256 -0.00018 -0.00012 0.00146 0.00136 2.10392 A8 2.04281 -0.00009 0.00024 -0.00623 -0.00601 2.03680 A9 2.13781 0.00028 -0.00012 0.00478 0.00465 2.14246 A10 2.12518 -0.00051 0.00006 -0.00217 -0.00211 2.12307 A11 2.12572 -0.00032 -0.00020 0.00148 0.00128 2.12700 A12 2.03229 0.00083 0.00014 0.00069 0.00083 2.03312 A13 2.12519 -0.00051 0.00006 -0.00217 -0.00211 2.12308 A14 2.03229 0.00083 0.00014 0.00068 0.00083 2.03311 A15 2.12571 -0.00032 -0.00020 0.00149 0.00128 2.12699 A16 2.10254 -0.00018 -0.00012 0.00146 0.00136 2.10390 A17 2.04284 -0.00010 0.00024 -0.00625 -0.00602 2.03682 A18 2.13780 0.00028 -0.00012 0.00479 0.00466 2.14246 A19 2.17822 0.00474 -0.00049 0.03538 0.03490 2.21313 A20 1.95258 -0.00496 0.00000 -0.02089 -0.02091 1.93167 A21 2.15238 0.00022 0.00049 -0.01450 -0.01400 2.13838 A22 2.17845 0.00473 -0.00049 0.03536 0.03488 2.21334 A23 1.95239 -0.00494 0.00000 -0.02087 -0.02090 1.93150 A24 2.15234 0.00022 0.00049 -0.01449 -0.01399 2.13835 A25 1.61425 0.00176 0.00008 0.00985 0.00981 1.62405 A26 1.93023 -0.00053 0.00013 -0.00603 -0.00585 1.92438 A27 1.93022 -0.00053 0.00013 -0.00603 -0.00585 1.92436 A28 1.93007 -0.00053 0.00013 -0.00600 -0.00582 1.92425 A29 1.93005 -0.00053 0.00013 -0.00599 -0.00582 1.92423 A30 2.07474 0.00057 -0.00046 0.01283 0.01234 2.08708 D1 -0.00008 0.00000 0.00000 0.00005 0.00005 -0.00004 D2 3.14153 0.00000 0.00000 0.00002 0.00002 3.14156 D3 3.14152 0.00000 0.00000 0.00004 0.00004 3.14157 D4 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D5 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00004 D6 -3.14150 0.00000 0.00000 -0.00004 -0.00004 -3.14154 D7 -3.14153 0.00000 0.00000 -0.00004 -0.00004 -3.14157 D8 0.00007 0.00000 0.00000 -0.00004 -0.00004 0.00003 D9 3.14156 0.00000 0.00000 0.00000 0.00000 3.14157 D10 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D11 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D12 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D13 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D14 -3.14154 0.00000 0.00000 -0.00003 -0.00003 -3.14157 D15 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D16 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D17 -3.14148 0.00000 0.00000 -0.00004 -0.00004 -3.14152 D18 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00005 D19 0.00014 0.00000 0.00000 -0.00007 -0.00007 0.00007 D20 -3.14150 0.00000 0.00000 -0.00004 -0.00004 -3.14154 D21 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D22 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14157 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D24 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D25 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00003 D26 3.14155 0.00000 0.00000 0.00002 0.00002 3.14156 D27 3.14155 0.00000 0.00000 0.00001 0.00001 3.14156 D28 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D29 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D30 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D31 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D32 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D33 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D34 1.97394 0.00007 0.00020 -0.00356 -0.00339 1.97055 D35 -1.97386 -0.00007 -0.00020 0.00357 0.00340 -1.97046 D36 -3.14153 0.00000 0.00000 -0.00001 -0.00001 -3.14155 D37 -1.16762 0.00007 0.00020 -0.00358 -0.00341 -1.17103 D38 1.16776 -0.00007 -0.00020 0.00356 0.00338 1.17114 D39 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D40 -1.97411 -0.00007 -0.00020 0.00360 0.00343 -1.97069 D41 1.97398 0.00007 0.00020 -0.00359 -0.00342 1.97056 D42 3.14149 0.00000 0.00000 0.00003 0.00003 3.14152 D43 1.16744 -0.00007 -0.00020 0.00363 0.00345 1.17089 D44 -1.16766 0.00007 0.00020 -0.00357 -0.00339 -1.17105 Item Value Threshold Converged? Maximum Force 0.009480 0.000450 NO RMS Force 0.002445 0.000300 NO Maximum Displacement 0.028246 0.001800 NO RMS Displacement 0.009195 0.001200 NO Predicted change in Energy=-8.651117D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.786650 -0.617633 -0.000001 2 6 0 -3.268249 -0.617676 -0.000051 3 6 0 -2.587733 0.672350 0.000046 4 6 0 -3.295180 1.820413 0.000186 5 6 0 -4.759606 1.820441 0.000275 6 6 0 -5.467115 0.672407 0.000190 7 6 0 -5.305997 -1.852840 -0.000129 8 6 0 -2.748984 -1.852907 -0.000187 9 1 0 -1.497539 0.651183 -0.000013 10 1 0 -2.808293 2.797373 0.000239 11 1 0 -5.246450 2.797427 0.000418 12 1 0 -6.557309 0.651298 0.000270 13 1 0 -6.353086 -2.113879 -0.000104 14 1 0 -1.702000 -2.114222 -0.000185 15 16 0 -4.027763 -3.065040 -0.000342 16 8 0 -4.027696 -3.793445 1.250228 17 8 0 -4.027755 -3.793036 -1.251151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518402 0.000000 3 C 2.549372 1.458516 0.000000 4 C 2.858068 2.438238 1.348529 0.000000 5 C 2.438224 2.858069 2.456654 1.464426 0.000000 6 C 1.458505 2.549379 2.879383 2.456669 1.348536 7 C 1.339947 2.382866 3.710195 4.187622 3.713696 8 C 2.382852 1.339937 2.530400 3.713706 4.187611 9 H 3.525358 2.178397 1.090399 2.144437 3.465291 10 H 3.946665 3.445885 2.136439 1.091563 2.182206 11 H 3.445875 3.946671 3.403635 2.182204 1.091567 12 H 2.178398 3.525367 3.969632 3.465302 2.144441 13 H 2.166212 3.428534 4.684118 4.982916 4.244767 14 H 3.428534 2.166283 2.923953 4.244947 4.983024 15 S 2.562364 2.562509 4.005218 4.940074 4.939992 16 O 3.496407 3.496494 4.855901 5.797809 5.797740 17 O 3.496352 3.496428 4.855803 5.797700 5.797654 6 7 8 9 10 6 C 0.000000 7 C 2.530383 0.000000 8 C 3.710182 2.557013 0.000000 9 H 3.969633 4.557904 2.799390 0.000000 10 H 3.403648 5.278543 4.650659 2.514798 0.000000 11 H 2.136446 4.650648 5.278536 4.319803 2.438157 12 H 1.090398 2.799373 4.557892 5.059769 4.319810 13 H 2.923754 1.079137 3.613538 5.587656 6.056893 14 H 4.684164 3.613463 1.079102 2.772953 5.034645 15 S 4.005028 1.761622 1.761970 4.495814 5.987904 16 O 4.855756 2.638824 2.639001 5.264933 6.818233 17 O 4.855697 2.638810 2.638989 5.264828 6.818105 11 12 13 14 15 11 H 0.000000 12 H 2.514800 0.000000 13 H 5.034438 2.772708 0.000000 14 H 6.057014 5.587676 4.651086 0.000000 15 S 5.987798 4.495528 2.512337 2.512614 0.000000 16 O 6.818136 5.264701 3.129171 3.129247 1.447238 17 O 6.818052 5.264675 3.129194 3.129292 1.447239 16 17 16 O 0.000000 17 O 2.501379 0.000000 Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.624121 -0.759146 -0.000118 2 6 0 0.624197 0.759256 -0.000068 3 6 0 1.914276 1.439672 -0.000165 4 6 0 3.062284 0.732135 -0.000306 5 6 0 3.062198 -0.732291 -0.000394 6 6 0 1.914109 -1.439711 -0.000309 7 6 0 -0.611126 -1.278396 0.000010 8 6 0 -0.610994 1.278616 0.000067 9 1 0 1.893194 2.529867 -0.000106 10 1 0 4.039282 1.218946 -0.000358 11 1 0 4.039146 -1.219211 -0.000537 12 1 0 1.892915 -2.529903 -0.000390 13 1 0 -0.872246 -2.325465 -0.000016 14 1 0 -0.872227 2.325621 0.000065 15 16 0 -1.823226 -0.000068 0.000223 16 8 0 -2.551631 0.000056 -1.250347 17 8 0 -2.551222 -0.000003 1.251032 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6251809 0.6858020 0.6093673 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.7587737941 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= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_CT_PRODUCTOPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000001 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. 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) = -0.182008165787E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9994 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 0.004499160 0.001008817 -0.000000185 2 6 -0.004489930 0.000996016 0.000000136 3 6 0.000398814 -0.001136323 -0.000000126 4 6 -0.001092228 0.000193252 -0.000000067 5 6 0.001088747 0.000191049 -0.000000095 6 6 -0.000394860 -0.001128549 0.000000648 7 6 -0.003470531 0.000116197 0.000001097 8 6 0.003379316 0.000060221 0.000001534 9 1 0.000233899 0.000499396 0.000000113 10 1 0.000453167 -0.000336774 0.000000346 11 1 -0.000453291 -0.000337800 -0.000000091 12 1 -0.000233529 0.000499585 -0.000000682 13 1 0.000609851 -0.000604090 -0.000000725 14 1 -0.000607987 -0.000602146 -0.000001863 15 16 0.000082160 -0.000867038 -0.000000828 16 8 -0.000001583 0.000724994 -0.002763761 17 8 -0.000001175 0.000723195 0.002764551 ------------------------------------------------------------------- Cartesian Forces: Max 0.004499160 RMS 0.001335995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002753110 RMS 0.000644914 Search for a local minimum. Step number 6 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 DE= -9.07D-04 DEPred=-8.65D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.87D-02 DXNew= 1.4270D+00 2.6616D-01 Trust test= 1.05D+00 RLast= 8.87D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01693 0.01738 0.02064 0.02081 0.02125 Eigenvalues --- 0.02140 0.02177 0.02215 0.02237 0.03663 Eigenvalues --- 0.03838 0.04654 0.10129 0.12462 0.13259 Eigenvalues --- 0.14205 0.14785 0.16000 0.16000 0.16000 Eigenvalues --- 0.16018 0.16064 0.21494 0.22000 0.22696 Eigenvalues --- 0.24061 0.24638 0.31361 0.33654 0.33672 Eigenvalues --- 0.33790 0.33804 0.35098 0.35214 0.35576 Eigenvalues --- 0.37485 0.39757 0.42145 0.43541 0.46518 Eigenvalues --- 0.47640 0.48034 0.53319 0.76326 1.11058 RFO step: Lambda=-1.52595502D-04 EMin= 1.69275508D-02 Quartic linear search produced a step of 0.06748. Iteration 1 RMS(Cart)= 0.00293596 RMS(Int)= 0.00001035 Iteration 2 RMS(Cart)= 0.00001446 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86936 -0.00193 -0.00044 -0.00588 -0.00632 2.86305 R2 2.75618 -0.00043 -0.00028 -0.00073 -0.00101 2.75516 R3 2.53213 0.00099 -0.00108 0.00284 0.00176 2.53390 R4 2.75620 -0.00044 -0.00029 -0.00074 -0.00102 2.75517 R5 2.53211 0.00099 -0.00107 0.00279 0.00172 2.53383 R6 2.54835 -0.00008 0.00005 -0.00020 -0.00015 2.54820 R7 2.06055 0.00022 0.00017 0.00073 0.00090 2.06146 R8 2.76736 -0.00055 0.00010 -0.00116 -0.00107 2.76630 R9 2.06276 -0.00010 -0.00005 -0.00037 -0.00041 2.06234 R10 2.54836 -0.00008 0.00005 -0.00022 -0.00017 2.54820 R11 2.06276 -0.00010 -0.00005 -0.00037 -0.00042 2.06235 R12 2.06055 0.00022 0.00017 0.00073 0.00090 2.06145 R13 2.03927 -0.00045 -0.00067 -0.00222 -0.00289 2.03638 R14 3.32898 0.00043 0.00159 0.00357 0.00516 3.33414 R15 2.03921 -0.00044 -0.00067 -0.00221 -0.00289 2.03632 R16 3.32964 0.00033 0.00158 0.00347 0.00505 3.33469 R17 2.73488 -0.00275 0.00115 -0.00723 -0.00609 2.72880 R18 2.73489 -0.00275 0.00115 -0.00723 -0.00609 2.72880 A1 2.05621 0.00031 0.00005 0.00091 0.00096 2.05717 A2 1.96878 0.00079 0.00108 0.00406 0.00515 1.97393 A3 2.25819 -0.00110 -0.00113 -0.00497 -0.00611 2.25209 A4 2.05619 0.00031 0.00005 0.00091 0.00096 2.05715 A5 1.96877 0.00080 0.00108 0.00408 0.00516 1.97394 A6 2.25822 -0.00111 -0.00113 -0.00499 -0.00612 2.25210 A7 2.10392 -0.00026 0.00009 -0.00074 -0.00065 2.10327 A8 2.03680 0.00065 -0.00041 0.00302 0.00261 2.03942 A9 2.14246 -0.00039 0.00031 -0.00228 -0.00196 2.14050 A10 2.12307 -0.00004 -0.00014 -0.00017 -0.00031 2.12276 A11 2.12700 -0.00055 0.00009 -0.00300 -0.00292 2.12408 A12 2.03312 0.00060 0.00006 0.00317 0.00323 2.03635 A13 2.12308 -0.00005 -0.00014 -0.00017 -0.00031 2.12277 A14 2.03311 0.00060 0.00006 0.00318 0.00323 2.03634 A15 2.12699 -0.00055 0.00009 -0.00300 -0.00292 2.12408 A16 2.10390 -0.00026 0.00009 -0.00074 -0.00064 2.10326 A17 2.03682 0.00065 -0.00041 0.00302 0.00261 2.03943 A18 2.14246 -0.00039 0.00031 -0.00228 -0.00197 2.14049 A19 2.21313 0.00137 0.00236 0.01015 0.01250 2.22563 A20 1.93167 -0.00125 -0.00141 -0.00632 -0.00773 1.92394 A21 2.13838 -0.00012 -0.00094 -0.00383 -0.00478 2.13361 A22 2.21334 0.00136 0.00235 0.01011 0.01246 2.22580 A23 1.93150 -0.00122 -0.00141 -0.00627 -0.00768 1.92381 A24 2.13835 -0.00013 -0.00094 -0.00384 -0.00478 2.13357 A25 1.62405 0.00088 0.00066 0.00445 0.00510 1.62915 A26 1.92438 0.00004 -0.00039 0.00028 -0.00012 1.92426 A27 1.92436 0.00004 -0.00039 0.00028 -0.00012 1.92424 A28 1.92425 0.00004 -0.00039 0.00029 -0.00010 1.92415 A29 1.92423 0.00004 -0.00039 0.00029 -0.00010 1.92413 A30 2.08708 -0.00066 0.00083 -0.00363 -0.00280 2.08428 D1 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D2 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D3 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D4 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D5 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D6 -3.14154 0.00000 0.00000 -0.00002 -0.00003 -3.14157 D7 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D8 0.00003 0.00000 0.00000 -0.00002 -0.00003 0.00001 D9 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D10 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D11 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D12 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D13 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D14 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 D17 -3.14152 0.00000 0.00000 -0.00002 -0.00003 -3.14155 D18 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D19 0.00007 0.00000 0.00000 -0.00003 -0.00003 0.00004 D20 -3.14154 0.00000 0.00000 -0.00002 -0.00002 -3.14156 D21 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D22 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D23 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D25 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 D26 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D27 3.14156 0.00000 0.00000 0.00001 0.00001 3.14158 D28 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14157 0.00000 0.00000 0.00001 0.00001 3.14159 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D33 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D34 1.97055 0.00042 -0.00023 0.00226 0.00203 1.97259 D35 -1.97046 -0.00042 0.00023 -0.00226 -0.00203 -1.97249 D36 -3.14155 0.00000 0.00000 -0.00001 -0.00001 -3.14155 D37 -1.17103 0.00042 -0.00023 0.00225 0.00202 -1.16901 D38 1.17114 -0.00042 0.00023 -0.00227 -0.00204 1.16910 D39 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D40 -1.97069 -0.00042 0.00023 -0.00224 -0.00200 -1.97269 D41 1.97056 0.00042 -0.00023 0.00225 0.00202 1.97258 D42 3.14152 0.00000 0.00000 0.00002 0.00002 3.14154 D43 1.17089 -0.00042 0.00023 -0.00223 -0.00199 1.16889 D44 -1.17105 0.00042 -0.00023 0.00226 0.00203 -1.16902 Item Value Threshold Converged? Maximum Force 0.002753 0.000450 NO RMS Force 0.000645 0.000300 NO Maximum Displacement 0.009647 0.001800 NO RMS Displacement 0.002935 0.001200 NO Predicted change in Energy=-7.973938D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.784992 -0.617272 -0.000003 2 6 0 -3.269933 -0.617324 -0.000058 3 6 0 -2.588420 0.671564 0.000051 4 6 0 -3.295458 1.819784 0.000199 5 6 0 -4.759320 1.819823 0.000272 6 6 0 -5.466432 0.671647 0.000178 7 6 0 -5.311068 -1.850643 -0.000118 8 6 0 -2.743951 -1.850698 -0.000201 9 1 0 -1.497716 0.652181 0.000001 10 1 0 -2.805512 2.794969 0.000269 11 1 0 -5.249213 2.795038 0.000410 12 1 0 -6.557135 0.652338 0.000237 13 1 0 -6.354728 -2.118984 -0.000088 14 1 0 -1.700384 -2.119276 -0.000226 15 16 0 -4.027736 -3.061427 -0.000335 16 8 0 -4.027660 -3.789949 1.246438 17 8 0 -4.027746 -3.789558 -1.247337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515059 0.000000 3 C 2.546767 1.457975 0.000000 4 C 2.856213 2.437242 1.348448 0.000000 5 C 2.437230 2.856215 2.455872 1.463862 0.000000 6 C 1.457969 2.546774 2.878011 2.455879 1.348449 7 C 1.340880 2.384808 3.711379 4.187447 3.711704 8 C 2.384782 1.340846 2.527053 3.711685 4.187415 9 H 3.523874 2.179999 1.090876 2.143636 3.464311 10 H 3.944835 3.443752 2.134474 1.091344 2.183638 11 H 3.443742 3.944840 3.404256 2.183638 1.091347 12 H 2.180000 3.523882 3.968761 3.464313 2.143632 13 H 2.172375 3.430881 4.687455 4.987286 4.249650 14 H 3.430863 2.172405 2.928719 4.249760 4.987343 15 S 2.558775 2.558887 4.000856 4.935834 4.935769 16 O 3.491854 3.491912 4.850772 5.792956 5.792909 17 O 3.491799 3.491855 4.850695 5.792867 5.792830 6 7 8 9 10 6 C 0.000000 7 C 2.527070 0.000000 8 C 3.711351 2.567117 0.000000 9 H 3.968763 4.561335 2.795980 0.000000 10 H 3.404260 5.278211 4.646075 2.510352 0.000000 11 H 2.134472 4.646092 5.278181 4.320366 2.443700 12 H 1.090874 2.795996 4.561312 5.059419 4.320363 13 H 2.928599 1.077606 3.620730 5.591951 6.061672 14 H 4.687469 3.620663 1.077574 2.778857 5.036974 15 S 4.000711 1.764353 1.764643 4.493538 5.982575 16 O 4.850677 2.638550 2.638695 5.261819 6.812322 17 O 4.850614 2.638534 2.638684 5.261744 6.812222 11 12 13 14 15 11 H 0.000000 12 H 2.510343 0.000000 13 H 5.036841 2.778704 0.000000 14 H 6.061738 5.591947 4.654344 0.000000 15 S 5.982490 4.493319 2.510596 2.510820 0.000000 16 O 6.812255 5.261670 3.124291 3.124346 1.444017 17 O 6.812177 5.261624 3.124307 3.124379 1.444018 16 17 16 O 0.000000 17 O 2.493775 0.000000 Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.623155 -0.757488 -0.000114 2 6 0 0.623211 0.757571 -0.000059 3 6 0 1.912148 1.438991 -0.000168 4 6 0 3.060317 0.731870 -0.000315 5 6 0 3.060251 -0.731992 -0.000388 6 6 0 1.912024 -1.439021 -0.000295 7 6 0 -0.610254 -1.283476 0.000001 8 6 0 -0.610126 1.283641 0.000084 9 1 0 1.892843 2.529696 -0.000118 10 1 0 4.035537 1.221746 -0.000385 11 1 0 4.035430 -1.221954 -0.000527 12 1 0 1.892637 -2.529723 -0.000354 13 1 0 -0.878670 -2.327117 -0.000029 14 1 0 -0.878628 2.327228 0.000110 15 16 0 -1.820946 -0.000057 0.000218 16 8 0 -2.549468 0.000071 -1.246554 17 8 0 -2.549077 -0.000015 1.247221 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6263289 0.6871957 0.6100817 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.8652313547 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= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_CT_PRODUCTOPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000001 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. 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) = -0.182867555306E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9994 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 0.001519292 -0.000169823 0.000000252 2 6 -0.001526105 -0.000153863 0.000000218 3 6 0.000735967 -0.000615963 -0.000000148 4 6 -0.000851121 0.000473555 -0.000000012 5 6 0.000852528 0.000476050 0.000000193 6 6 -0.000735622 -0.000619821 0.000000189 7 6 -0.000050095 0.000036941 0.000000394 8 6 -0.000012886 -0.000038334 0.000000738 9 1 -0.000016393 0.000257499 0.000000010 10 1 0.000210174 -0.000062473 0.000000244 11 1 -0.000210101 -0.000062422 -0.000000174 12 1 0.000015852 0.000257057 -0.000000280 13 1 0.000110296 0.000024949 -0.000000490 14 1 -0.000105920 0.000024609 -0.000001057 15 16 0.000066266 0.001031266 -0.000000485 16 8 -0.000001193 -0.000429205 0.000086673 17 8 -0.000000939 -0.000430023 -0.000086264 ------------------------------------------------------------------- Cartesian Forces: Max 0.001526105 RMS 0.000446102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001029872 RMS 0.000186214 Search for a local minimum. Step number 7 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -8.59D-05 DEPred=-7.97D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-02 DXNew= 1.4270D+00 9.1333D-02 Trust test= 1.08D+00 RLast= 3.04D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.01692 0.01739 0.02059 0.02081 0.02125 Eigenvalues --- 0.02139 0.02177 0.02216 0.02237 0.03632 Eigenvalues --- 0.03811 0.04657 0.10534 0.12410 0.12707 Eigenvalues --- 0.13315 0.14251 0.15743 0.16000 0.16000 Eigenvalues --- 0.16000 0.16024 0.21813 0.22000 0.22362 Eigenvalues --- 0.24067 0.24640 0.30732 0.33654 0.33668 Eigenvalues --- 0.33790 0.33804 0.35098 0.35229 0.35272 Eigenvalues --- 0.37820 0.39757 0.42141 0.43460 0.46471 Eigenvalues --- 0.47641 0.50329 0.54091 0.76468 1.11109 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-6.25913815D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08292 -0.08292 Iteration 1 RMS(Cart)= 0.00079723 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86305 -0.00103 -0.00052 -0.00282 -0.00334 2.85970 R2 2.75516 0.00023 -0.00008 0.00039 0.00030 2.75547 R3 2.53390 -0.00008 0.00015 0.00001 0.00015 2.53405 R4 2.75517 0.00024 -0.00008 0.00039 0.00031 2.75548 R5 2.53383 -0.00006 0.00014 0.00006 0.00020 2.53403 R6 2.54820 0.00051 -0.00001 0.00134 0.00132 2.54952 R7 2.06146 -0.00002 0.00007 -0.00006 0.00001 2.06147 R8 2.76630 -0.00033 -0.00009 -0.00074 -0.00083 2.76547 R9 2.06234 0.00004 -0.00003 0.00014 0.00011 2.06245 R10 2.54820 0.00052 -0.00001 0.00134 0.00133 2.54953 R11 2.06235 0.00004 -0.00003 0.00014 0.00011 2.06246 R12 2.06145 -0.00002 0.00007 -0.00006 0.00002 2.06147 R13 2.03638 -0.00011 -0.00024 -0.00022 -0.00046 2.03592 R14 3.33414 -0.00015 0.00043 -0.00102 -0.00059 3.33355 R15 2.03632 -0.00011 -0.00024 -0.00021 -0.00045 2.03587 R16 3.33469 -0.00023 0.00042 -0.00109 -0.00068 3.33402 R17 2.72880 0.00029 -0.00050 0.00119 0.00069 2.72949 R18 2.72880 0.00029 -0.00050 0.00119 0.00069 2.72949 A1 2.05717 0.00018 0.00008 0.00069 0.00077 2.05793 A2 1.97393 0.00008 0.00043 0.00014 0.00057 1.97450 A3 2.25209 -0.00026 -0.00051 -0.00083 -0.00133 2.25075 A4 2.05715 0.00018 0.00008 0.00069 0.00077 2.05792 A5 1.97394 0.00008 0.00043 0.00014 0.00056 1.97450 A6 2.25210 -0.00026 -0.00051 -0.00083 -0.00133 2.25076 A7 2.10327 -0.00015 -0.00005 -0.00074 -0.00080 2.10247 A8 2.03942 0.00034 0.00022 0.00219 0.00241 2.04182 A9 2.14050 -0.00019 -0.00016 -0.00144 -0.00161 2.13889 A10 2.12276 -0.00003 -0.00003 0.00006 0.00003 2.12279 A11 2.12408 -0.00021 -0.00024 -0.00155 -0.00179 2.12229 A12 2.03635 0.00024 0.00027 0.00150 0.00176 2.03811 A13 2.12277 -0.00003 -0.00003 0.00006 0.00003 2.12280 A14 2.03634 0.00024 0.00027 0.00150 0.00176 2.03811 A15 2.12408 -0.00021 -0.00024 -0.00155 -0.00179 2.12228 A16 2.10326 -0.00015 -0.00005 -0.00074 -0.00080 2.10246 A17 2.03943 0.00034 0.00022 0.00219 0.00240 2.04183 A18 2.14049 -0.00019 -0.00016 -0.00144 -0.00160 2.13889 A19 2.22563 0.00000 0.00104 -0.00024 0.00080 2.22643 A20 1.92394 0.00001 -0.00064 -0.00001 -0.00065 1.92330 A21 2.13361 -0.00001 -0.00040 0.00024 -0.00015 2.13346 A22 2.22580 -0.00001 0.00103 -0.00024 0.00079 2.22659 A23 1.92381 0.00003 -0.00064 0.00000 -0.00064 1.92317 A24 2.13357 -0.00002 -0.00040 0.00024 -0.00015 2.13342 A25 1.62915 -0.00020 0.00042 -0.00027 0.00015 1.62931 A26 1.92426 0.00015 -0.00001 0.00079 0.00078 1.92504 A27 1.92424 0.00015 -0.00001 0.00080 0.00078 1.92503 A28 1.92415 0.00015 -0.00001 0.00080 0.00080 1.92494 A29 1.92413 0.00015 -0.00001 0.00081 0.00080 1.92493 A30 2.08428 -0.00035 -0.00023 -0.00237 -0.00260 2.08168 D1 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D2 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D3 3.14159 0.00000 0.00000 0.00000 0.00001 -3.14159 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D6 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D7 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D8 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D10 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D11 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D12 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D17 -3.14155 0.00000 0.00000 -0.00001 -0.00001 -3.14156 D18 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D19 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D20 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D21 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D22 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D26 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D27 3.14158 0.00000 0.00000 0.00001 0.00001 3.14158 D28 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 D34 1.97259 0.00011 0.00017 0.00093 0.00110 1.97369 D35 -1.97249 -0.00011 -0.00017 -0.00094 -0.00111 -1.97360 D36 -3.14155 0.00000 0.00000 0.00000 -0.00001 -3.14156 D37 -1.16901 0.00011 0.00017 0.00093 0.00110 -1.16791 D38 1.16910 -0.00011 -0.00017 -0.00094 -0.00111 1.16799 D39 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00004 D40 -1.97269 -0.00011 -0.00017 -0.00092 -0.00109 -1.97378 D41 1.97258 0.00011 0.00017 0.00093 0.00110 1.97369 D42 3.14154 0.00000 0.00000 0.00001 0.00001 3.14155 D43 1.16889 -0.00011 -0.00017 -0.00092 -0.00108 1.16781 D44 -1.16902 0.00011 0.00017 0.00094 0.00111 -1.16791 Item Value Threshold Converged? Maximum Force 0.001030 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.002887 0.001800 NO RMS Displacement 0.000797 0.001200 YES Predicted change in Energy=-6.665328D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.784113 -0.617254 -0.000003 2 6 0 -3.270822 -0.617307 -0.000061 3 6 0 -2.588241 0.671200 0.000053 4 6 0 -3.295679 1.819998 0.000206 5 6 0 -4.759102 1.820038 0.000272 6 6 0 -5.466617 0.671284 0.000174 7 6 0 -5.310920 -1.850401 -0.000115 8 6 0 -2.744105 -1.850482 -0.000208 9 1 0 -1.497499 0.653601 0.000005 10 1 0 -2.803985 2.794367 0.000285 11 1 0 -5.250739 2.794440 0.000407 12 1 0 -6.557359 0.653759 0.000223 13 1 0 -6.354282 -2.118923 -0.000084 14 1 0 -1.700828 -2.119236 -0.000247 15 16 0 -4.027720 -3.060870 -0.000331 16 8 0 -4.027650 -3.791188 1.245812 17 8 0 -4.027745 -3.790812 -1.246697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513290 0.000000 3 C 2.545971 1.458139 0.000000 4 C 2.855806 2.437431 1.349149 0.000000 5 C 2.437421 2.855806 2.456108 1.463423 0.000000 6 C 1.458130 2.545974 2.878377 2.456118 1.349153 7 C 1.340961 2.383804 3.710991 4.187245 3.711688 8 C 2.383796 1.340952 2.526495 3.711692 4.187235 9 H 3.523762 2.181715 1.090883 2.143346 3.463903 10 H 3.944625 3.443466 2.134100 1.091403 2.184445 11 H 3.443456 3.944627 3.405443 2.184445 1.091405 12 H 2.181713 3.523766 3.969156 3.463909 2.143347 13 H 2.172658 3.429661 4.686988 4.986998 4.249708 14 H 3.429664 2.172711 2.928146 4.249837 4.987076 15 S 2.558005 2.558104 4.000056 4.935459 4.935402 16 O 3.492585 3.492637 4.851466 5.794197 5.794157 17 O 3.492536 3.492587 4.851403 5.794123 5.794088 6 7 8 9 10 6 C 0.000000 7 C 2.526487 0.000000 8 C 3.710981 2.566816 0.000000 9 H 3.969157 4.562040 2.797223 0.000000 10 H 3.405450 5.278124 4.645235 2.507944 0.000000 11 H 2.134102 4.645230 5.278117 4.320880 2.446755 12 H 1.090882 2.797217 4.562031 5.059859 4.320882 13 H 2.928004 1.077361 3.620143 5.592426 6.061768 14 H 4.687022 3.620088 1.077337 2.780283 5.035917 15 S 3.999926 1.764041 1.764286 4.494365 5.981750 16 O 4.851381 2.639275 2.639393 5.264015 6.813093 17 O 4.851324 2.639261 2.639383 5.263954 6.813012 11 12 13 14 15 11 H 0.000000 12 H 2.507941 0.000000 13 H 5.035766 2.780109 0.000000 14 H 6.061855 5.592440 4.653454 0.000000 15 S 5.981674 4.494167 2.510011 2.510199 0.000000 16 O 6.813037 5.263884 3.124411 3.124450 1.444381 17 O 6.812967 5.263835 3.124424 3.124475 1.444383 16 17 16 O 0.000000 17 O 2.492509 0.000000 Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.623270 -0.756609 -0.000112 2 6 0 0.623320 0.756681 -0.000054 3 6 0 1.911873 1.439176 -0.000168 4 6 0 3.060622 0.731660 -0.000321 5 6 0 3.060564 -0.731763 -0.000387 6 6 0 1.911762 -1.439201 -0.000289 7 6 0 -0.609913 -1.283333 0.000000 8 6 0 -0.609820 1.283483 0.000093 9 1 0 1.894348 2.529918 -0.000120 10 1 0 4.035025 1.223288 -0.000400 11 1 0 4.034932 -1.223467 -0.000522 12 1 0 1.894162 -2.529941 -0.000338 13 1 0 -0.878506 -2.326676 -0.000031 14 1 0 -0.878504 2.326778 0.000132 15 16 0 -1.820295 -0.000050 0.000216 16 8 0 -2.550613 0.000069 -1.245927 17 8 0 -2.550237 -0.000026 1.246582 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6274403 0.6871220 0.6100093 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.8637182796 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= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_CT_PRODUCTOPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. 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) = -0.182944884118E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9994 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 0.000292265 0.000071031 0.000000328 2 6 -0.000284946 0.000065234 0.000000234 3 6 0.000185975 0.000069003 -0.000000016 4 6 -0.000279364 -0.000110188 -0.000000008 5 6 0.000277853 -0.000110814 0.000000031 6 6 -0.000184679 0.000072980 0.000000086 7 6 0.000047572 -0.000031199 0.000000244 8 6 -0.000110747 -0.000072386 0.000000483 9 1 -0.000096317 0.000059748 -0.000000015 10 1 0.000052572 -0.000025288 0.000000140 11 1 -0.000052510 -0.000025587 -0.000000102 12 1 0.000096211 0.000059901 -0.000000101 13 1 -0.000023529 0.000044055 -0.000000421 14 1 0.000024977 0.000046086 -0.000000758 15 16 0.000057370 0.000023212 -0.000000625 16 8 -0.000001446 -0.000067515 -0.000030246 17 8 -0.000001257 -0.000068273 0.000030746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292265 RMS 0.000099781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000239350 RMS 0.000054527 Search for a local minimum. Step number 8 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -7.73D-06 DEPred=-6.67D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 8.66D-03 DXNew= 1.4270D+00 2.5972D-02 Trust test= 1.16D+00 RLast= 8.66D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01692 0.01739 0.02058 0.02081 0.02125 Eigenvalues --- 0.02139 0.02177 0.02216 0.02237 0.03630 Eigenvalues --- 0.03809 0.04657 0.10431 0.11345 0.12398 Eigenvalues --- 0.13321 0.14256 0.15449 0.16000 0.16000 Eigenvalues --- 0.16000 0.16035 0.21659 0.22000 0.22226 Eigenvalues --- 0.24068 0.24641 0.30473 0.33648 0.33654 Eigenvalues --- 0.33798 0.33804 0.34592 0.35098 0.35232 Eigenvalues --- 0.37931 0.39757 0.42140 0.45055 0.45901 Eigenvalues --- 0.47642 0.51233 0.55302 0.76704 1.11088 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-5.62001561D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20059 -0.20996 0.00938 Iteration 1 RMS(Cart)= 0.00037450 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85970 -0.00024 -0.00061 -0.00033 -0.00094 2.85877 R2 2.75547 0.00004 0.00007 -0.00001 0.00006 2.75553 R3 2.53405 0.00005 0.00001 0.00016 0.00018 2.53423 R4 2.75548 0.00003 0.00007 -0.00001 0.00006 2.75554 R5 2.53403 0.00004 0.00002 0.00012 0.00015 2.53418 R6 2.54952 -0.00011 0.00027 -0.00048 -0.00022 2.54931 R7 2.06147 -0.00010 -0.00001 -0.00032 -0.00033 2.06114 R8 2.76547 -0.00022 -0.00016 -0.00047 -0.00063 2.76484 R9 2.06245 0.00000 0.00003 -0.00002 0.00001 2.06246 R10 2.54953 -0.00011 0.00027 -0.00049 -0.00022 2.54931 R11 2.06246 0.00000 0.00003 -0.00002 0.00001 2.06247 R12 2.06147 -0.00010 -0.00001 -0.00032 -0.00033 2.06114 R13 2.03592 0.00001 -0.00007 0.00010 0.00003 2.03595 R14 3.33355 0.00006 -0.00017 0.00002 -0.00015 3.33341 R15 2.03587 0.00001 -0.00006 0.00010 0.00004 2.03591 R16 3.33402 -0.00001 -0.00018 -0.00004 -0.00022 3.33379 R17 2.72949 0.00001 0.00020 -0.00011 0.00009 2.72957 R18 2.72949 0.00001 0.00020 -0.00011 0.00009 2.72957 A1 2.05793 0.00002 0.00015 0.00008 0.00023 2.05816 A2 1.97450 -0.00001 0.00007 -0.00012 -0.00005 1.97445 A3 2.25075 -0.00001 -0.00021 0.00003 -0.00018 2.25057 A4 2.05792 0.00002 0.00015 0.00009 0.00023 2.05815 A5 1.97450 0.00000 0.00006 -0.00011 -0.00005 1.97445 A6 2.25076 -0.00002 -0.00021 0.00002 -0.00019 2.25058 A7 2.10247 -0.00008 -0.00015 -0.00033 -0.00049 2.10198 A8 2.04182 0.00010 0.00046 0.00039 0.00085 2.04268 A9 2.13889 -0.00002 -0.00030 -0.00006 -0.00037 2.13852 A10 2.12279 0.00005 0.00001 0.00025 0.00025 2.12304 A11 2.12229 -0.00009 -0.00033 -0.00040 -0.00073 2.12155 A12 2.03811 0.00003 0.00032 0.00016 0.00048 2.03859 A13 2.12280 0.00005 0.00001 0.00024 0.00025 2.12305 A14 2.03811 0.00003 0.00032 0.00016 0.00048 2.03859 A15 2.12228 -0.00009 -0.00033 -0.00040 -0.00073 2.12155 A16 2.10246 -0.00008 -0.00015 -0.00033 -0.00048 2.10198 A17 2.04183 0.00010 0.00046 0.00040 0.00085 2.04269 A18 2.13889 -0.00002 -0.00030 -0.00007 -0.00037 2.13852 A19 2.22643 -0.00008 0.00004 -0.00050 -0.00045 2.22598 A20 1.92330 0.00006 -0.00006 0.00026 0.00020 1.92350 A21 2.13346 0.00002 0.00001 0.00024 0.00026 2.13371 A22 2.22659 -0.00009 0.00004 -0.00053 -0.00049 2.22610 A23 1.92317 0.00007 -0.00006 0.00029 0.00023 1.92340 A24 2.13342 0.00001 0.00001 0.00024 0.00026 2.13368 A25 1.62931 -0.00012 -0.00002 -0.00032 -0.00033 1.62897 A26 1.92504 0.00005 0.00016 0.00015 0.00031 1.92535 A27 1.92503 0.00005 0.00016 0.00015 0.00031 1.92534 A28 1.92494 0.00005 0.00016 0.00017 0.00033 1.92527 A29 1.92493 0.00005 0.00016 0.00017 0.00033 1.92526 A30 2.08168 -0.00009 -0.00049 -0.00030 -0.00080 2.08088 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D6 -3.14158 0.00000 0.00000 0.00000 -0.00001 -3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D9 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D10 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D11 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D12 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D16 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D17 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D18 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00002 D19 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D20 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D21 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14158 0.00000 0.00000 0.00000 0.00001 3.14159 D27 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D34 1.97369 0.00002 0.00020 0.00007 0.00028 1.97396 D35 -1.97360 -0.00002 -0.00020 -0.00008 -0.00029 -1.97389 D36 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D37 -1.16791 0.00002 0.00020 0.00007 0.00028 -1.16763 D38 1.16799 -0.00002 -0.00020 -0.00008 -0.00029 1.16770 D39 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00003 D40 -1.97378 -0.00001 -0.00020 -0.00006 -0.00026 -1.97404 D41 1.97369 0.00002 0.00020 0.00007 0.00027 1.97396 D42 3.14155 0.00000 0.00000 0.00001 0.00001 3.14156 D43 1.16781 -0.00001 -0.00020 -0.00006 -0.00026 1.16755 D44 -1.16791 0.00002 0.00020 0.00007 0.00028 -1.16764 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.001357 0.001800 YES RMS Displacement 0.000375 0.001200 YES Predicted change in Energy=-6.320905D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5133 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.4581 -DE/DX = 0.0 ! ! R3 R(1,7) 1.341 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4581 -DE/DX = 0.0 ! ! R5 R(2,8) 1.341 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3491 -DE/DX = -0.0001 ! ! R7 R(3,9) 1.0909 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.4634 -DE/DX = -0.0002 ! ! R9 R(4,10) 1.0914 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3492 -DE/DX = -0.0001 ! ! R11 R(5,11) 1.0914 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0909 -DE/DX = -0.0001 ! ! R13 R(7,13) 1.0774 -DE/DX = 0.0 ! ! R14 R(7,15) 1.764 -DE/DX = 0.0001 ! ! R15 R(8,14) 1.0773 -DE/DX = 0.0 ! ! R16 R(8,15) 1.7643 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4444 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4444 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.911 -DE/DX = 0.0 ! ! A2 A(2,1,7) 113.1305 -DE/DX = 0.0 ! ! A3 A(6,1,7) 128.9586 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9102 -DE/DX = 0.0 ! ! A5 A(1,2,8) 113.1304 -DE/DX = 0.0 ! ! A6 A(3,2,8) 128.9593 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4627 -DE/DX = -0.0001 ! ! A8 A(2,3,9) 116.9879 -DE/DX = 0.0001 ! ! A9 A(4,3,9) 122.5495 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.6267 -DE/DX = 0.0001 ! ! A11 A(3,4,10) 121.5981 -DE/DX = -0.0001 ! ! A12 A(5,4,10) 116.7752 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6272 -DE/DX = 0.0001 ! ! A14 A(4,5,11) 116.775 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.5978 -DE/DX = -0.0001 ! ! A16 A(1,6,5) 120.4622 -DE/DX = -0.0001 ! ! A17 A(1,6,12) 116.9884 -DE/DX = 0.0001 ! ! A18 A(5,6,12) 122.5494 -DE/DX = 0.0 ! ! A19 A(1,7,13) 127.5651 -DE/DX = -0.0001 ! ! A20 A(1,7,15) 110.1969 -DE/DX = 0.0001 ! ! A21 A(13,7,15) 122.238 -DE/DX = 0.0 ! ! A22 A(2,8,14) 127.5741 -DE/DX = -0.0001 ! ! A23 A(2,8,15) 110.1898 -DE/DX = 0.0001 ! ! A24 A(14,8,15) 122.2361 -DE/DX = 0.0 ! ! A25 A(7,15,8) 93.3524 -DE/DX = -0.0001 ! ! A26 A(7,15,16) 110.297 -DE/DX = 0.0 ! ! A27 A(7,15,17) 110.296 -DE/DX = 0.0 ! ! A28 A(8,15,16) 110.2911 -DE/DX = 0.0001 ! ! A29 A(8,15,17) 110.2904 -DE/DX = 0.0001 ! ! A30 A(16,15,17) 119.2714 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) -0.0005 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9992 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9999 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0005 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9995 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9998 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0002 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 179.9987 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -0.0013 -DE/DX = 0.0 ! ! D11 D(6,1,7,13) -0.0006 -DE/DX = 0.0 ! ! D12 D(6,1,7,15) 179.9994 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) -179.9997 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) -179.9996 -DE/DX = 0.0 ! ! D16 D(8,2,3,9) 0.0006 -DE/DX = 0.0 ! ! D17 D(1,2,8,14) -179.998 -DE/DX = 0.0 ! ! D18 D(1,2,8,15) 0.0016 -DE/DX = 0.0 ! ! D19 D(3,2,8,14) 0.0016 -DE/DX = 0.0 ! ! D20 D(3,2,8,15) -179.9987 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 0.0004 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) -179.9995 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) -179.9998 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) 0.0003 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.0005 -DE/DX = 0.0 ! ! D26 D(3,4,5,11) 179.9994 -DE/DX = 0.0 ! ! D27 D(10,4,5,6) 179.9995 -DE/DX = 0.0 ! ! D28 D(10,4,5,11) -0.0006 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D30 D(4,5,6,12) -180.0001 -DE/DX = 0.0 ! ! D31 D(11,5,6,1) -179.9999 -DE/DX = 0.0 ! ! D32 D(11,5,6,12) 0.0 -DE/DX = 0.0 ! ! D33 D(1,7,15,8) 0.0019 -DE/DX = 0.0 ! ! D34 D(1,7,15,16) 113.0839 -DE/DX = 0.0 ! ! D35 D(1,7,15,17) -113.0791 -DE/DX = 0.0 ! ! D36 D(13,7,15,8) -179.9981 -DE/DX = 0.0 ! ! D37 D(13,7,15,16) -66.9161 -DE/DX = 0.0 ! ! D38 D(13,7,15,17) 66.9209 -DE/DX = 0.0 ! ! D39 D(2,8,15,7) -0.002 -DE/DX = 0.0 ! ! D40 D(2,8,15,16) -113.0891 -DE/DX = 0.0 ! ! D41 D(2,8,15,17) 113.0838 -DE/DX = 0.0 ! ! D42 D(14,8,15,7) 179.9976 -DE/DX = 0.0 ! ! D43 D(14,8,15,16) 66.9106 -DE/DX = 0.0 ! ! D44 D(14,8,15,17) -66.9165 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.784113 -0.617254 -0.000003 2 6 0 -3.270822 -0.617307 -0.000061 3 6 0 -2.588241 0.671200 0.000053 4 6 0 -3.295679 1.819998 0.000206 5 6 0 -4.759102 1.820038 0.000272 6 6 0 -5.466617 0.671284 0.000174 7 6 0 -5.310920 -1.850401 -0.000115 8 6 0 -2.744105 -1.850482 -0.000208 9 1 0 -1.497499 0.653601 0.000005 10 1 0 -2.803985 2.794367 0.000285 11 1 0 -5.250739 2.794440 0.000407 12 1 0 -6.557359 0.653759 0.000223 13 1 0 -6.354282 -2.118923 -0.000084 14 1 0 -1.700828 -2.119236 -0.000247 15 16 0 -4.027720 -3.060870 -0.000331 16 8 0 -4.027650 -3.791188 1.245812 17 8 0 -4.027745 -3.790812 -1.246697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513290 0.000000 3 C 2.545971 1.458139 0.000000 4 C 2.855806 2.437431 1.349149 0.000000 5 C 2.437421 2.855806 2.456108 1.463423 0.000000 6 C 1.458130 2.545974 2.878377 2.456118 1.349153 7 C 1.340961 2.383804 3.710991 4.187245 3.711688 8 C 2.383796 1.340952 2.526495 3.711692 4.187235 9 H 3.523762 2.181715 1.090883 2.143346 3.463903 10 H 3.944625 3.443466 2.134100 1.091403 2.184445 11 H 3.443456 3.944627 3.405443 2.184445 1.091405 12 H 2.181713 3.523766 3.969156 3.463909 2.143347 13 H 2.172658 3.429661 4.686988 4.986998 4.249708 14 H 3.429664 2.172711 2.928146 4.249837 4.987076 15 S 2.558005 2.558104 4.000056 4.935459 4.935402 16 O 3.492585 3.492637 4.851466 5.794197 5.794157 17 O 3.492536 3.492587 4.851403 5.794123 5.794088 6 7 8 9 10 6 C 0.000000 7 C 2.526487 0.000000 8 C 3.710981 2.566816 0.000000 9 H 3.969157 4.562040 2.797223 0.000000 10 H 3.405450 5.278124 4.645235 2.507944 0.000000 11 H 2.134102 4.645230 5.278117 4.320880 2.446755 12 H 1.090882 2.797217 4.562031 5.059859 4.320882 13 H 2.928004 1.077361 3.620143 5.592426 6.061768 14 H 4.687022 3.620088 1.077337 2.780283 5.035917 15 S 3.999926 1.764041 1.764286 4.494365 5.981750 16 O 4.851381 2.639275 2.639393 5.264015 6.813093 17 O 4.851324 2.639261 2.639383 5.263954 6.813012 11 12 13 14 15 11 H 0.000000 12 H 2.507941 0.000000 13 H 5.035766 2.780109 0.000000 14 H 6.061855 5.592440 4.653454 0.000000 15 S 5.981674 4.494167 2.510011 2.510199 0.000000 16 O 6.813037 5.263884 3.124411 3.124450 1.444381 17 O 6.812967 5.263835 3.124424 3.124475 1.444383 16 17 16 O 0.000000 17 O 2.492509 0.000000 Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.623270 -0.756609 -0.000112 2 6 0 0.623320 0.756681 -0.000054 3 6 0 1.911873 1.439176 -0.000168 4 6 0 3.060622 0.731660 -0.000321 5 6 0 3.060564 -0.731763 -0.000387 6 6 0 1.911762 -1.439201 -0.000289 7 6 0 -0.609913 -1.283333 0.000000 8 6 0 -0.609820 1.283483 0.000093 9 1 0 1.894348 2.529918 -0.000120 10 1 0 4.035025 1.223288 -0.000400 11 1 0 4.034932 -1.223467 -0.000522 12 1 0 1.894162 -2.529941 -0.000338 13 1 0 -0.878506 -2.326676 -0.000031 14 1 0 -0.878504 2.326778 0.000132 15 16 0 -1.820295 -0.000050 0.000216 16 8 0 -2.550613 0.000069 -1.245927 17 8 0 -2.550237 -0.000026 1.246582 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6274403 0.6871220 0.6100093 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17948 -1.12231 -1.05309 -1.04383 -1.00659 Alpha occ. eigenvalues -- -0.92077 -0.88043 -0.78458 -0.75424 -0.72605 Alpha occ. eigenvalues -- -0.65156 -0.62998 -0.60937 -0.56620 -0.54694 Alpha occ. eigenvalues -- -0.54420 -0.53725 -0.53338 -0.51462 -0.50257 Alpha occ. eigenvalues -- -0.46330 -0.44162 -0.43806 -0.42763 -0.42309 Alpha occ. eigenvalues -- -0.41329 -0.40657 -0.35626 Alpha virt. eigenvalues -- -0.07087 0.00099 0.00508 0.02717 0.06064 Alpha virt. eigenvalues -- 0.09379 0.11411 0.11614 0.12224 0.13191 Alpha virt. eigenvalues -- 0.14050 0.15248 0.15825 0.16001 0.17141 Alpha virt. eigenvalues -- 0.17933 0.18730 0.19463 0.19473 0.19673 Alpha virt. eigenvalues -- 0.20444 0.20920 0.32739 0.33194 0.33502 Alpha virt. eigenvalues -- 0.35147 0.36722 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17948 -1.12231 -1.05309 -1.04383 -1.00659 1 1 C 1S 0.23848 0.35574 -0.22940 -0.00003 -0.29256 2 1PX -0.08611 0.06503 0.19022 0.00002 -0.03342 3 1PY 0.05051 0.05448 -0.04474 -0.00001 0.18060 4 1PZ 0.00001 -0.00001 -0.00002 0.01517 0.00001 5 2 C 1S 0.23845 0.35571 -0.22933 -0.00003 0.29265 6 1PX -0.08610 0.06502 0.19021 0.00002 0.03340 7 1PY -0.05052 -0.05450 0.04476 0.00001 0.18058 8 1PZ 0.00001 -0.00001 -0.00002 0.01517 0.00000 9 3 C 1S 0.06853 0.32145 0.18365 0.00002 0.42796 10 1PX -0.03325 -0.00173 0.15149 0.00002 -0.01432 11 1PY -0.03064 -0.11718 -0.06060 -0.00001 -0.01533 12 1PZ 0.00000 0.00000 -0.00002 0.00228 0.00000 13 4 C 1S 0.03814 0.31125 0.37029 0.00004 0.21802 14 1PX -0.02463 -0.10852 -0.04480 0.00000 -0.09897 15 1PY -0.00719 -0.04340 -0.05528 -0.00001 0.14794 16 1PZ 0.00000 0.00001 0.00000 0.00047 0.00002 17 5 C 1S 0.03814 0.31126 0.37028 0.00004 -0.21807 18 1PX -0.02463 -0.10852 -0.04478 0.00000 0.09897 19 1PY 0.00719 0.04340 0.05529 0.00001 0.14793 20 1PZ 0.00000 0.00001 0.00001 0.00047 0.00000 21 6 C 1S 0.06855 0.32147 0.18361 0.00002 -0.42796 22 1PX -0.03326 -0.00173 0.15151 0.00002 0.01428 23 1PY 0.03065 0.11718 0.06059 0.00001 -0.01534 24 1PZ 0.00001 0.00001 -0.00001 0.00228 0.00000 25 7 C 1S 0.26527 0.10801 -0.24939 -0.00003 -0.22767 26 1PX -0.01517 0.12566 -0.09665 -0.00001 -0.10666 27 1PY 0.12917 0.03475 -0.08317 -0.00001 0.00966 28 1PZ 0.00001 -0.00001 0.00000 0.04088 0.00001 29 8 C 1S 0.26518 0.10800 -0.24932 -0.00003 0.22773 30 1PX -0.01515 0.12564 -0.09662 -0.00001 0.10669 31 1PY -0.12915 -0.03476 0.08317 0.00001 0.00963 32 1PZ 0.00000 -0.00002 0.00001 0.04086 -0.00001 33 9 H 1S 0.02029 0.09458 0.05224 0.00001 0.18637 34 10 H 1S 0.00737 0.09024 0.13690 0.00002 0.08804 35 11 H 1S 0.00737 0.09024 0.13690 0.00002 -0.08806 36 12 H 1S 0.02030 0.09459 0.05222 0.00001 -0.18637 37 13 H 1S 0.07038 0.02348 -0.06501 -0.00001 -0.09751 38 14 H 1S 0.07036 0.02348 -0.06498 -0.00001 0.09752 39 15 S 1S 0.60736 -0.21243 0.08479 0.00001 -0.00001 40 1PX -0.02812 0.15222 -0.24021 0.00004 0.00000 41 1PY -0.00001 -0.00001 0.00003 -0.00002 0.06733 42 1PZ 0.00001 -0.00002 -0.00002 0.45408 0.00000 43 1D 0 0.03629 -0.03558 0.04811 0.00003 0.00000 44 1D+1 0.00001 -0.00001 0.00002 -0.09983 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00001 0.00000 46 1D+2 0.02046 -0.00599 0.00671 -0.00001 0.00000 47 1D-2 -0.00001 0.00000 0.00000 0.00000 0.01245 48 16 O 1S 0.30725 -0.20819 0.24099 -0.58935 0.00000 49 1PX 0.11627 -0.04290 0.01794 -0.13415 0.00000 50 1PY -0.00002 0.00001 -0.00001 0.00002 0.01315 51 1PZ 0.19495 -0.11120 0.10287 -0.15697 0.00000 52 17 O 1S 0.30725 -0.20817 0.24084 0.58942 0.00000 53 1PX 0.11622 -0.04287 0.01787 0.13410 0.00000 54 1PY -0.00001 0.00000 0.00000 -0.00001 0.01315 55 1PZ -0.19499 0.11121 -0.10284 -0.15703 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.92077 -0.88043 -0.78458 -0.75424 -0.72605 1 1 C 1S 0.20909 -0.19102 -0.20360 0.19005 0.03155 2 1PX -0.17914 -0.21811 0.00988 0.16667 -0.15761 3 1PY -0.11884 -0.00011 -0.27604 -0.10904 -0.20349 4 1PZ 0.00002 0.00002 -0.00001 -0.00002 0.00001 5 2 C 1S -0.20924 -0.19089 -0.20344 -0.19017 0.03168 6 1PX 0.17912 -0.21815 0.00996 -0.16688 -0.15741 7 1PY -0.11882 0.00020 0.27613 -0.10870 0.20357 8 1PZ -0.00002 0.00002 0.00001 0.00001 0.00002 9 3 C 1S 0.20852 -0.21244 0.27554 -0.12461 -0.04407 10 1PX 0.19826 0.18214 0.05267 0.28433 -0.03939 11 1PY -0.01571 -0.00778 0.20155 -0.01321 0.11110 12 1PZ -0.00002 -0.00002 0.00000 -0.00003 0.00001 13 4 C 1S 0.25445 0.30542 -0.08248 0.23930 0.07281 14 1PX -0.05413 0.17452 -0.10807 0.07844 0.17805 15 1PY 0.16500 -0.13051 0.21200 0.14446 -0.02476 16 1PZ 0.00001 -0.00002 0.00002 0.00000 -0.00002 17 5 C 1S -0.25433 0.30553 -0.08232 -0.23924 0.07301 18 1PX 0.05418 0.17452 -0.10805 -0.07832 0.17815 19 1PY 0.16502 0.13042 -0.21209 0.14437 0.02463 20 1PZ 0.00000 -0.00001 0.00000 0.00002 -0.00002 21 6 C 1S -0.20855 -0.21240 0.27550 0.12469 -0.04421 22 1PX -0.19819 0.18226 0.05284 -0.28428 -0.03917 23 1PY -0.01570 0.00777 -0.20155 -0.01340 -0.11108 24 1PZ 0.00002 -0.00002 -0.00002 0.00003 0.00000 25 7 C 1S 0.39589 0.19595 0.18433 -0.27059 0.17956 26 1PX 0.07272 -0.11332 -0.12658 0.21274 0.20101 27 1PY -0.00697 0.06265 -0.11857 0.04622 -0.22025 28 1PZ -0.00001 0.00002 0.00001 -0.00002 -0.00004 29 8 C 1S -0.39588 0.19604 0.18421 0.27091 0.17932 30 1PX -0.07280 -0.11323 -0.12640 -0.21266 0.20110 31 1PY -0.00696 -0.06261 0.11857 0.04645 0.22013 32 1PZ 0.00001 0.00001 0.00002 0.00002 -0.00002 33 9 H 1S 0.08152 -0.09938 0.24219 -0.06723 0.04988 34 10 H 1S 0.12660 0.19147 -0.03833 0.18935 0.12581 35 11 H 1S -0.12654 0.19153 -0.03822 -0.18923 0.12599 36 12 H 1S -0.08153 -0.09937 0.24217 0.06740 0.04980 37 13 H 1S 0.17577 0.07171 0.16682 -0.18472 0.17989 38 14 H 1S -0.17576 0.07177 0.16675 0.18501 0.17969 39 15 S 1S 0.00004 0.15103 0.15026 -0.00008 -0.33350 40 1PX 0.00006 0.21876 0.09513 -0.00002 -0.11990 41 1PY -0.16956 -0.00002 -0.00011 0.27228 -0.00010 42 1PZ -0.00001 -0.00003 -0.00002 0.00001 0.00002 43 1D 0 -0.00001 -0.04133 -0.02083 0.00000 0.01652 44 1D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 46 1D+2 0.00000 -0.01505 -0.02154 0.00000 0.00765 47 1D-2 -0.03117 0.00000 -0.00002 0.03534 -0.00001 48 16 O 1S -0.00006 -0.22672 -0.16878 0.00007 0.33694 49 1PX 0.00001 0.04134 0.04512 -0.00002 -0.11694 50 1PY -0.04068 0.00000 -0.00004 0.10233 -0.00003 51 1PZ -0.00001 -0.02262 0.02796 -0.00002 -0.13174 52 17 O 1S -0.00006 -0.22672 -0.16877 0.00007 0.33694 53 1PX 0.00001 0.04134 0.04511 -0.00002 -0.11690 54 1PY -0.04068 0.00000 -0.00004 0.10233 -0.00004 55 1PZ 0.00001 0.02261 -0.02798 0.00002 0.13178 11 12 13 14 15 O O O O O Eigenvalues -- -0.65156 -0.62998 -0.60937 -0.56620 -0.54694 1 1 C 1S 0.02888 -0.17963 0.10407 0.08522 0.00001 2 1PX -0.16504 0.18711 0.16383 0.19149 -0.00003 3 1PY 0.10381 0.05071 -0.12644 0.00367 0.00004 4 1PZ 0.00002 -0.00002 -0.00002 -0.00002 -0.30486 5 2 C 1S 0.02884 0.17969 0.10405 -0.08521 0.00000 6 1PX -0.16498 -0.18712 0.16385 -0.19145 -0.00002 7 1PY -0.10381 0.05071 0.12642 0.00366 -0.00001 8 1PZ 0.00002 0.00002 -0.00001 0.00002 -0.30483 9 3 C 1S 0.06666 -0.18596 -0.01185 -0.02423 0.00000 10 1PX 0.11601 0.05912 -0.31612 0.01709 -0.00002 11 1PY 0.27278 -0.17672 0.10514 0.47700 0.00000 12 1PZ 0.00000 -0.00001 0.00004 0.00002 -0.19629 13 4 C 1S -0.00323 0.18953 0.00237 -0.05142 0.00000 14 1PX 0.18789 0.15029 0.33705 0.23181 -0.00001 15 1PY 0.27808 0.08648 -0.12687 0.01890 0.00003 16 1PZ -0.00001 -0.00001 -0.00004 -0.00002 -0.16768 17 5 C 1S -0.00317 -0.18952 0.00241 0.05141 0.00000 18 1PX 0.18792 -0.15014 0.33709 -0.23173 -0.00001 19 1PY -0.27812 0.08644 0.12683 0.01888 -0.00001 20 1PZ -0.00003 0.00002 -0.00003 0.00003 -0.16769 21 6 C 1S 0.06660 0.18596 -0.01188 0.02423 0.00000 22 1PX 0.11602 -0.05917 -0.31613 -0.01709 -0.00002 23 1PY -0.27276 -0.17681 -0.10508 0.47699 0.00000 24 1PZ -0.00002 0.00000 0.00003 0.00003 -0.19632 25 7 C 1S -0.14137 0.02005 -0.08624 -0.00658 0.00000 26 1PX 0.12172 -0.33038 0.05340 -0.12870 -0.00005 27 1PY 0.27950 -0.16014 -0.08382 0.03464 0.00003 28 1PZ 0.00000 0.00003 -0.00001 0.00002 -0.26927 29 8 C 1S -0.14139 -0.02011 -0.08623 0.00658 0.00000 30 1PX 0.12161 0.33042 0.05336 0.12863 -0.00004 31 1PY -0.27946 -0.16020 0.08379 0.03462 0.00005 32 1PZ -0.00002 -0.00004 0.00000 -0.00001 -0.26918 33 9 H 1S 0.20083 -0.21264 0.07014 0.32299 -0.00001 34 10 H 1S 0.18962 0.20998 0.17080 0.12484 0.00001 35 11 H 1S 0.18969 -0.20988 0.17085 -0.12479 0.00001 36 12 H 1S 0.20078 0.21270 0.07009 -0.32298 0.00000 37 13 H 1S -0.24985 0.15994 -0.00256 -0.00749 -0.00001 38 14 H 1S -0.24984 -0.16003 -0.00257 0.00748 0.00003 39 15 S 1S -0.01262 -0.00002 0.13775 -0.00001 0.00000 40 1PX 0.04675 -0.00001 -0.18585 0.00003 -0.00004 41 1PY 0.00007 -0.22363 0.00004 -0.17011 -0.00002 42 1PZ 0.00000 -0.00001 0.00003 -0.00001 -0.26966 43 1D 0 0.00388 0.00000 0.01892 0.00000 -0.00001 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.02412 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.02138 0.00000 0.01301 0.00000 0.00000 47 1D-2 0.00000 -0.00068 0.00000 0.00091 0.00000 48 16 O 1S 0.04485 0.00002 -0.23449 0.00003 -0.27032 49 1PX 0.00394 -0.00002 0.03133 -0.00001 0.30948 50 1PY 0.00004 -0.14047 0.00000 -0.13683 -0.00007 51 1PZ -0.03395 -0.00002 0.26665 -0.00006 0.24987 52 17 O 1S 0.04484 0.00002 -0.23449 0.00003 0.27032 53 1PX 0.00396 -0.00002 0.03125 -0.00001 -0.30940 54 1PY 0.00004 -0.14046 0.00002 -0.13683 0.00000 55 1PZ 0.03394 0.00001 -0.26666 0.00005 0.24997 16 17 18 19 20 O O O O O Eigenvalues -- -0.54420 -0.53725 -0.53338 -0.51462 -0.50257 1 1 C 1S 0.04438 0.00748 -0.09375 0.00000 -0.07284 2 1PX -0.10763 -0.24139 -0.11279 0.00002 -0.24985 3 1PY 0.03143 -0.06796 -0.32886 -0.00001 0.06115 4 1PZ 0.00004 0.00002 -0.00002 0.28702 0.00002 5 2 C 1S -0.04435 0.00735 -0.09375 0.00000 0.07285 6 1PX 0.10839 -0.24109 -0.11274 0.00003 0.24989 7 1PY 0.03118 0.06808 0.32890 -0.00001 0.06110 8 1PZ 0.00000 0.00002 0.00001 0.28703 -0.00003 9 3 C 1S -0.03281 -0.03614 0.03974 0.00000 -0.04660 10 1PX -0.02413 0.20457 -0.10625 0.00003 -0.32827 11 1PY -0.10930 -0.05437 0.08627 -0.00002 -0.00523 12 1PZ 0.00001 -0.00003 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1D+1 0.00000 0.00000 0.00000 0.09477 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.06074 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.01325 47 1D-2 0.00000 0.07640 48 16 O 1S 0.00000 0.00000 1.87897 49 1PX 0.00000 0.00000 0.00000 1.71658 50 1PY 0.00000 0.00000 0.00000 0.00000 1.83387 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.47267 52 17 O 1S 0.00000 1.87897 53 1PX 0.00000 0.00000 1.71670 54 1PY 0.00000 0.00000 0.00000 1.83388 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.47255 Gross orbital populations: 1 1 1 C 1S 1.09878 2 1PX 0.94502 3 1PY 0.94885 4 1PZ 0.87944 5 2 C 1S 1.09878 6 1PX 0.94506 7 1PY 0.94888 8 1PZ 0.87966 9 3 C 1S 1.11076 10 1PX 0.97012 11 1PY 1.08265 12 1PZ 1.02109 13 4 C 1S 1.11243 14 1PX 1.05092 15 1PY 0.98676 16 1PZ 0.95945 17 5 C 1S 1.11244 18 1PX 1.05090 19 1PY 0.98676 20 1PZ 0.95933 21 6 C 1S 1.11076 22 1PX 0.97014 23 1PY 1.08267 24 1PZ 1.02121 25 7 C 1S 1.19004 26 1PX 1.14491 27 1PY 1.22172 28 1PZ 1.13641 29 8 C 1S 1.19009 30 1PX 1.14491 31 1PY 1.22170 32 1PZ 1.13608 33 9 H 1S 0.83034 34 10 H 1S 0.84349 35 11 H 1S 0.84350 36 12 H 1S 0.83032 37 13 H 1S 0.78144 38 14 H 1S 0.78148 39 15 S 1S 1.21215 40 1PX 0.66454 41 1PY 0.67144 42 1PZ 0.64514 43 1D 0 0.12808 44 1D+1 0.09477 45 1D-1 0.06074 46 1D+2 0.01325 47 1D-2 0.07640 48 16 O 1S 1.87897 49 1PX 1.71658 50 1PY 1.83387 51 1PZ 1.47267 52 17 O 1S 1.87897 53 1PX 1.71670 54 1PY 1.83388 55 1PZ 1.47255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.872092 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.872384 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.184615 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.109574 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.109420 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.184777 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.000000 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.693072 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.692786 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.830336 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.843490 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.843502 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830321 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.781443 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.781485 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.566509 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.902097 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.902098 Mulliken charges: 1 1 C 0.127908 2 C 0.127616 3 C -0.184615 4 C -0.109574 5 C -0.109420 6 C -0.184777 7 C -0.693072 8 C -0.692786 9 H 0.169664 10 H 0.156510 11 H 0.156498 12 H 0.169679 13 H 0.218557 14 H 0.218515 15 S 2.433491 16 O -0.902097 17 O -0.902098 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.127908 2 C 0.127616 3 C -0.014951 4 C 0.046936 5 C 0.047078 6 C -0.015097 7 C -0.474515 8 C -0.474270 15 S 2.433491 16 O -0.902097 17 O -0.902098 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.3831 Y= -0.0005 Z= -0.0010 Tot= 7.3831 N-N= 3.208637182796D+02 E-N=-5.719856500375D+02 KE=-3.282387972341D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179485 -1.010689 2 O -1.122311 -1.055285 3 O -1.053090 -0.981955 4 O -1.043830 -0.843197 5 O -1.006589 -0.986602 6 O -0.920773 -0.892367 7 O -0.880425 -0.830191 8 O -0.784583 -0.750098 9 O -0.754239 -0.718199 10 O -0.726048 -0.653554 11 O -0.651559 -0.618773 12 O -0.629977 -0.594399 13 O -0.609371 -0.516116 14 O -0.566196 -0.523880 15 O -0.546938 -0.451771 16 O -0.544204 -0.478672 17 O -0.537248 -0.418259 18 O -0.533379 -0.485022 19 O -0.514617 -0.426833 20 O -0.502571 -0.446867 21 O -0.463296 -0.414638 22 O -0.441618 -0.381748 23 O -0.438059 -0.376961 24 O -0.427634 -0.307019 25 O -0.423087 -0.300759 26 O -0.413292 -0.290297 27 O -0.406574 -0.301560 28 O -0.356257 -0.356228 29 V -0.070870 -0.315222 30 V 0.000986 -0.270782 31 V 0.005084 -0.270385 32 V 0.027172 -0.187191 33 V 0.060643 -0.235810 34 V 0.093786 -0.203045 35 V 0.114111 -0.197739 36 V 0.116138 -0.158259 37 V 0.122239 -0.161783 38 V 0.131905 -0.157376 39 V 0.140497 -0.174399 40 V 0.152480 -0.056074 41 V 0.158254 -0.178557 42 V 0.160007 -0.194674 43 V 0.171414 -0.191302 44 V 0.179335 -0.208003 45 V 0.187301 -0.222612 46 V 0.194635 -0.234765 47 V 0.194734 -0.201215 48 V 0.196729 -0.233667 49 V 0.204439 -0.258422 50 V 0.209199 -0.246987 51 V 0.327387 -0.112569 52 V 0.331937 -0.112631 53 V 0.335016 -0.107637 54 V 0.351469 -0.072206 55 V 0.367221 -0.035535 Total kinetic energy from orbitals=-3.282387972341D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RPM6|ZDO|C8H6O2S1|SB6014|03-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||EX3_CT_PRODUCTOPT||0,1|C,-4.7841128027,-0.617253819,-0.0000 032363|C,-3.270822355,-0.617306801,-0.0000609086|C,-2.5882405596,0.671 2003103,0.0000530295|C,-3.2956788088,1.8199975735,0.0002056768|C,-4.75 91018263,1.8200384285,0.0002720284|C,-5.4666171817,0.6712844379,0.0001 739231|C,-5.3109204609,-1.8504005871,-0.0001147527|C,-2.7441048376,-1. 850482121,-0.0002084761|H,-1.4974992498,0.6536012491,0.0000049315|H,-2 .8039846593,2.794367334,0.0002848254|H,-5.250739404,2.7944395318,0.000 4066752|H,-6.5573586519,0.6537585651,0.0002226311|H,-6.3542815784,-2.1 189232823,-0.0000842137|H,-1.7008280867,-2.1192363957,-0.0002466267|S, -4.0277196145,-3.0608701476,-0.0003314454|O,-4.0276501362,-3.791188199 5,1.2458119505|O,-4.0277451965,-3.7908115869,-1.2466967718||Version=EM 64W-G09RevD.01|State=1-A|HF=-0.0182945|RMSD=4.841e-009|RMSF=9.978e-005 |Dipole=0.0000173,2.9047198,0.0003874|PG=C01 [X(C8H6O2S1)]||@ A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 0 hours 1 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 16:13:20 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_CT_PRODUCTOPT.chk" ----------------- EX3_CT_PRODUCTOPT ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.7841128027,-0.617253819,-0.0000032363 C,0,-3.270822355,-0.617306801,-0.0000609086 C,0,-2.5882405596,0.6712003103,0.0000530295 C,0,-3.2956788088,1.8199975735,0.0002056768 C,0,-4.7591018263,1.8200384285,0.0002720284 C,0,-5.4666171817,0.6712844379,0.0001739231 C,0,-5.3109204609,-1.8504005871,-0.0001147527 C,0,-2.7441048376,-1.850482121,-0.0002084761 H,0,-1.4974992498,0.6536012491,0.0000049315 H,0,-2.8039846593,2.794367334,0.0002848254 H,0,-5.250739404,2.7944395318,0.0004066752 H,0,-6.5573586519,0.6537585651,0.0002226311 H,0,-6.3542815784,-2.1189232823,-0.0000842137 H,0,-1.7008280867,-2.1192363957,-0.0002466267 S,0,-4.0277196145,-3.0608701476,-0.0003314454 O,0,-4.0276501362,-3.7911881995,1.2458119505 O,0,-4.0277451965,-3.7908115869,-1.2466967718 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5133 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4581 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.341 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4581 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.341 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3491 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0909 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4634 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0914 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3492 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0914 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0909 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0774 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.764 calculate D2E/DX2 analytically ! ! R15 R(8,14) 1.0773 calculate D2E/DX2 analytically ! ! R16 R(8,15) 1.7643 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4444 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4444 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.911 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 113.1305 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 128.9586 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9102 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 113.1304 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 128.9593 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.4627 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.9879 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 122.5495 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.6267 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.5981 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 116.7752 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6272 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 116.775 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.5978 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.4622 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.9884 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 122.5494 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 127.5651 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 110.1969 calculate D2E/DX2 analytically ! ! A21 A(13,7,15) 122.238 calculate D2E/DX2 analytically ! ! A22 A(2,8,14) 127.5741 calculate D2E/DX2 analytically ! ! A23 A(2,8,15) 110.1898 calculate D2E/DX2 analytically ! ! A24 A(14,8,15) 122.2361 calculate D2E/DX2 analytically ! ! A25 A(7,15,8) 93.3524 calculate D2E/DX2 analytically ! ! A26 A(7,15,16) 110.297 calculate D2E/DX2 analytically ! ! A27 A(7,15,17) 110.296 calculate D2E/DX2 analytically ! ! A28 A(8,15,16) 110.2911 calculate D2E/DX2 analytically ! ! A29 A(8,15,17) 110.2904 calculate D2E/DX2 analytically ! ! A30 A(16,15,17) 119.2714 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0005 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9992 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9999 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0005 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9995 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9998 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.0002 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 179.9987 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -0.0013 calculate D2E/DX2 analytically ! ! D11 D(6,1,7,13) -0.0006 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,15) 179.9994 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) -179.9997 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,4) -179.9996 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,9) 0.0006 calculate D2E/DX2 analytically ! ! D17 D(1,2,8,14) -179.998 calculate D2E/DX2 analytically ! ! D18 D(1,2,8,15) 0.0016 calculate D2E/DX2 analytically ! ! D19 D(3,2,8,14) 0.0016 calculate D2E/DX2 analytically ! ! D20 D(3,2,8,15) -179.9987 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) 0.0004 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,10) -179.9995 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,5) -179.9998 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,10) 0.0003 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) -0.0005 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,11) 179.9994 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,6) 179.9995 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,11) -0.0006 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,12) 179.9999 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,1) -179.9999 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,12) 0.0 calculate D2E/DX2 analytically ! ! D33 D(1,7,15,8) 0.0019 calculate D2E/DX2 analytically ! ! D34 D(1,7,15,16) 113.0839 calculate D2E/DX2 analytically ! ! D35 D(1,7,15,17) -113.0791 calculate D2E/DX2 analytically ! ! D36 D(13,7,15,8) -179.9981 calculate D2E/DX2 analytically ! ! D37 D(13,7,15,16) -66.9161 calculate D2E/DX2 analytically ! ! D38 D(13,7,15,17) 66.9209 calculate D2E/DX2 analytically ! ! D39 D(2,8,15,7) -0.002 calculate D2E/DX2 analytically ! ! D40 D(2,8,15,16) -113.0891 calculate D2E/DX2 analytically ! ! D41 D(2,8,15,17) 113.0838 calculate D2E/DX2 analytically ! ! D42 D(14,8,15,7) 179.9976 calculate D2E/DX2 analytically ! ! D43 D(14,8,15,16) 66.9106 calculate D2E/DX2 analytically ! ! D44 D(14,8,15,17) -66.9165 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.784113 -0.617254 -0.000003 2 6 0 -3.270822 -0.617307 -0.000061 3 6 0 -2.588241 0.671200 0.000053 4 6 0 -3.295679 1.819998 0.000206 5 6 0 -4.759102 1.820038 0.000272 6 6 0 -5.466617 0.671284 0.000174 7 6 0 -5.310920 -1.850401 -0.000115 8 6 0 -2.744105 -1.850482 -0.000208 9 1 0 -1.497499 0.653601 0.000005 10 1 0 -2.803985 2.794367 0.000285 11 1 0 -5.250739 2.794440 0.000407 12 1 0 -6.557359 0.653759 0.000223 13 1 0 -6.354282 -2.118923 -0.000084 14 1 0 -1.700828 -2.119236 -0.000247 15 16 0 -4.027720 -3.060870 -0.000331 16 8 0 -4.027650 -3.791188 1.245812 17 8 0 -4.027745 -3.790812 -1.246697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513290 0.000000 3 C 2.545971 1.458139 0.000000 4 C 2.855806 2.437431 1.349149 0.000000 5 C 2.437421 2.855806 2.456108 1.463423 0.000000 6 C 1.458130 2.545974 2.878377 2.456118 1.349153 7 C 1.340961 2.383804 3.710991 4.187245 3.711688 8 C 2.383796 1.340952 2.526495 3.711692 4.187235 9 H 3.523762 2.181715 1.090883 2.143346 3.463903 10 H 3.944625 3.443466 2.134100 1.091403 2.184445 11 H 3.443456 3.944627 3.405443 2.184445 1.091405 12 H 2.181713 3.523766 3.969156 3.463909 2.143347 13 H 2.172658 3.429661 4.686988 4.986998 4.249708 14 H 3.429664 2.172711 2.928146 4.249837 4.987076 15 S 2.558005 2.558104 4.000056 4.935459 4.935402 16 O 3.492585 3.492637 4.851466 5.794197 5.794157 17 O 3.492536 3.492587 4.851403 5.794123 5.794088 6 7 8 9 10 6 C 0.000000 7 C 2.526487 0.000000 8 C 3.710981 2.566816 0.000000 9 H 3.969157 4.562040 2.797223 0.000000 10 H 3.405450 5.278124 4.645235 2.507944 0.000000 11 H 2.134102 4.645230 5.278117 4.320880 2.446755 12 H 1.090882 2.797217 4.562031 5.059859 4.320882 13 H 2.928004 1.077361 3.620143 5.592426 6.061768 14 H 4.687022 3.620088 1.077337 2.780283 5.035917 15 S 3.999926 1.764041 1.764286 4.494365 5.981750 16 O 4.851381 2.639275 2.639393 5.264015 6.813093 17 O 4.851324 2.639261 2.639383 5.263954 6.813012 11 12 13 14 15 11 H 0.000000 12 H 2.507941 0.000000 13 H 5.035766 2.780109 0.000000 14 H 6.061855 5.592440 4.653454 0.000000 15 S 5.981674 4.494167 2.510011 2.510199 0.000000 16 O 6.813037 5.263884 3.124411 3.124450 1.444381 17 O 6.812967 5.263835 3.124424 3.124475 1.444383 16 17 16 O 0.000000 17 O 2.492509 0.000000 Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.623270 -0.756609 -0.000112 2 6 0 0.623320 0.756681 -0.000054 3 6 0 1.911873 1.439176 -0.000168 4 6 0 3.060622 0.731660 -0.000321 5 6 0 3.060564 -0.731763 -0.000387 6 6 0 1.911762 -1.439201 -0.000289 7 6 0 -0.609913 -1.283333 0.000000 8 6 0 -0.609820 1.283483 0.000093 9 1 0 1.894348 2.529918 -0.000120 10 1 0 4.035025 1.223288 -0.000400 11 1 0 4.034932 -1.223467 -0.000522 12 1 0 1.894162 -2.529941 -0.000338 13 1 0 -0.878506 -2.326676 -0.000031 14 1 0 -0.878504 2.326778 0.000132 15 16 0 -1.820295 -0.000050 0.000216 16 8 0 -2.550613 0.000069 -1.245927 17 8 0 -2.550237 -0.000026 1.246582 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6274403 0.6871220 0.6100093 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.177809296959 -1.429783863866 -0.000211197652 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.177903207309 1.429920642098 -0.000102212855 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.612916281892 2.719648085354 -0.000317524616 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 5.783737779910 1.382636244442 -0.000605986222 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 5.783627346826 -1.382832473969 -0.000731372691 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.612706199140 -2.719695435982 -0.000545980569 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 C7 Shell 7 SP 6 bf 25 - 28 -1.152567917479 -2.425147948097 -0.000000462224 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 C8 Shell 8 SP 6 bf 29 - 32 -1.152392881095 2.425430612841 0.000176649367 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 H9 Shell 9 S 6 bf 33 - 33 3.579798729352 4.780852694452 -0.000226632718 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 7.625092819445 2.311678593870 -0.000755555501 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 7.624915534519 -2.312017786634 -0.000985818214 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 H12 Shell 12 S 6 bf 36 - 36 3.579447246128 -4.780895844535 -0.000638025238 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 -1.660136048809 -4.396780283794 -0.000058172539 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 -1.660131088728 4.396972407495 0.000248743514 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 S15 Shell 15 SPD 6 bf 39 - 47 -3.439859343666 -0.000094575942 0.000409027589 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 O16 Shell 16 SP 6 bf 48 - 51 -4.819960439601 0.000130359200 -2.354460712931 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 O17 Shell 17 SP 6 bf 52 - 55 -4.819248757150 -0.000049327039 2.355698155936 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 56 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.8637182796 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= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_CT_PRODUCTOPT.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=1900447. 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) = -0.182944884115E-01 A.U. after 2 cycles NFock= 1 Conv=0.53D-09 -V/T= 0.9994 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 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=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 54 RMS=2.92D-01 Max=4.52D+00 NDo= 54 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=4.44D-02 Max=3.53D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 54 RMS=1.00D-02 Max=1.10D-01 NDo= 54 LinEq1: Iter= 3 NonCon= 54 RMS=2.30D-03 Max=2.01D-02 NDo= 54 LinEq1: Iter= 4 NonCon= 54 RMS=5.54D-04 Max=5.45D-03 NDo= 54 LinEq1: Iter= 5 NonCon= 54 RMS=1.08D-04 Max=1.36D-03 NDo= 54 LinEq1: Iter= 6 NonCon= 54 RMS=1.88D-05 Max=1.41D-04 NDo= 54 LinEq1: Iter= 7 NonCon= 40 RMS=3.58D-06 Max=2.43D-05 NDo= 54 LinEq1: Iter= 8 NonCon= 24 RMS=6.27D-07 Max=5.28D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=9.83D-08 Max=8.36D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 1 RMS=1.68D-08 Max=1.26D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.52D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 94.04 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17948 -1.12231 -1.05309 -1.04383 -1.00659 Alpha occ. eigenvalues -- -0.92077 -0.88043 -0.78458 -0.75424 -0.72605 Alpha occ. eigenvalues -- -0.65156 -0.62998 -0.60937 -0.56620 -0.54694 Alpha occ. eigenvalues -- -0.54420 -0.53725 -0.53338 -0.51462 -0.50257 Alpha occ. eigenvalues -- -0.46330 -0.44162 -0.43806 -0.42763 -0.42309 Alpha occ. eigenvalues -- -0.41329 -0.40657 -0.35626 Alpha virt. eigenvalues -- -0.07087 0.00099 0.00508 0.02717 0.06064 Alpha virt. eigenvalues -- 0.09379 0.11411 0.11614 0.12224 0.13191 Alpha virt. eigenvalues -- 0.14050 0.15248 0.15825 0.16001 0.17141 Alpha virt. eigenvalues -- 0.17933 0.18730 0.19463 0.19473 0.19673 Alpha virt. eigenvalues -- 0.20444 0.20920 0.32739 0.33194 0.33502 Alpha virt. eigenvalues -- 0.35147 0.36722 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17948 -1.12231 -1.05309 -1.04383 -1.00659 1 1 C 1S 0.23848 0.35574 -0.22940 -0.00003 -0.29256 2 1PX -0.08611 0.06503 0.19022 0.00002 -0.03342 3 1PY 0.05051 0.05448 -0.04474 -0.00001 0.18060 4 1PZ 0.00001 -0.00001 -0.00002 0.01517 0.00001 5 2 C 1S 0.23845 0.35571 -0.22933 -0.00003 0.29265 6 1PX -0.08610 0.06502 0.19021 0.00002 0.03340 7 1PY -0.05052 -0.05450 0.04476 0.00001 0.18058 8 1PZ 0.00001 -0.00001 -0.00002 0.01517 0.00000 9 3 C 1S 0.06853 0.32145 0.18365 0.00002 0.42796 10 1PX -0.03325 -0.00173 0.15149 0.00002 -0.01432 11 1PY -0.03064 -0.11718 -0.06060 -0.00001 -0.01533 12 1PZ 0.00000 0.00000 -0.00002 0.00228 0.00000 13 4 C 1S 0.03814 0.31125 0.37029 0.00004 0.21802 14 1PX -0.02463 -0.10852 -0.04480 0.00000 -0.09897 15 1PY -0.00719 -0.04340 -0.05528 -0.00001 0.14794 16 1PZ 0.00000 0.00001 0.00000 0.00047 0.00002 17 5 C 1S 0.03814 0.31126 0.37028 0.00004 -0.21807 18 1PX -0.02463 -0.10852 -0.04478 0.00000 0.09897 19 1PY 0.00719 0.04340 0.05529 0.00001 0.14793 20 1PZ 0.00000 0.00001 0.00001 0.00047 0.00000 21 6 C 1S 0.06855 0.32147 0.18361 0.00002 -0.42796 22 1PX -0.03326 -0.00173 0.15151 0.00002 0.01428 23 1PY 0.03065 0.11718 0.06059 0.00001 -0.01534 24 1PZ 0.00001 0.00001 -0.00001 0.00228 0.00000 25 7 C 1S 0.26527 0.10801 -0.24939 -0.00003 -0.22767 26 1PX -0.01517 0.12566 -0.09665 -0.00001 -0.10666 27 1PY 0.12917 0.03475 -0.08317 -0.00001 0.00966 28 1PZ 0.00001 -0.00001 0.00000 0.04088 0.00001 29 8 C 1S 0.26518 0.10800 -0.24932 -0.00003 0.22773 30 1PX -0.01515 0.12564 -0.09662 -0.00001 0.10669 31 1PY -0.12915 -0.03476 0.08317 0.00001 0.00963 32 1PZ 0.00000 -0.00002 0.00001 0.04086 -0.00001 33 9 H 1S 0.02029 0.09458 0.05224 0.00001 0.18637 34 10 H 1S 0.00737 0.09024 0.13690 0.00002 0.08804 35 11 H 1S 0.00737 0.09024 0.13690 0.00002 -0.08806 36 12 H 1S 0.02030 0.09459 0.05222 0.00001 -0.18637 37 13 H 1S 0.07038 0.02348 -0.06501 -0.00001 -0.09751 38 14 H 1S 0.07036 0.02348 -0.06498 -0.00001 0.09752 39 15 S 1S 0.60736 -0.21243 0.08479 0.00001 -0.00001 40 1PX -0.02812 0.15222 -0.24021 0.00004 0.00000 41 1PY -0.00001 -0.00001 0.00003 -0.00002 0.06733 42 1PZ 0.00001 -0.00002 -0.00002 0.45408 0.00000 43 1D 0 0.03629 -0.03558 0.04811 0.00003 0.00000 44 1D+1 0.00001 -0.00001 0.00002 -0.09983 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00001 0.00000 46 1D+2 0.02046 -0.00599 0.00671 -0.00001 0.00000 47 1D-2 -0.00001 0.00000 0.00000 0.00000 0.01245 48 16 O 1S 0.30725 -0.20819 0.24099 -0.58935 0.00000 49 1PX 0.11627 -0.04290 0.01794 -0.13415 0.00000 50 1PY -0.00002 0.00001 -0.00001 0.00002 0.01315 51 1PZ 0.19495 -0.11120 0.10287 -0.15697 0.00000 52 17 O 1S 0.30725 -0.20817 0.24084 0.58942 0.00000 53 1PX 0.11622 -0.04287 0.01787 0.13410 0.00000 54 1PY -0.00001 0.00000 0.00000 -0.00001 0.01315 55 1PZ -0.19499 0.11121 -0.10284 -0.15703 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.92077 -0.88043 -0.78458 -0.75424 -0.72605 1 1 C 1S 0.20909 -0.19102 -0.20360 0.19005 0.03155 2 1PX -0.17914 -0.21811 0.00988 0.16667 -0.15761 3 1PY -0.11884 -0.00011 -0.27604 -0.10904 -0.20349 4 1PZ 0.00002 0.00002 -0.00001 -0.00002 0.00001 5 2 C 1S -0.20924 -0.19089 -0.20344 -0.19017 0.03168 6 1PX 0.17912 -0.21815 0.00996 -0.16688 -0.15741 7 1PY -0.11882 0.00020 0.27613 -0.10870 0.20357 8 1PZ -0.00002 0.00002 0.00001 0.00001 0.00002 9 3 C 1S 0.20852 -0.21244 0.27554 -0.12461 -0.04407 10 1PX 0.19826 0.18214 0.05267 0.28433 -0.03939 11 1PY -0.01571 -0.00778 0.20155 -0.01321 0.11110 12 1PZ -0.00002 -0.00002 0.00000 -0.00003 0.00001 13 4 C 1S 0.25445 0.30542 -0.08248 0.23930 0.07281 14 1PX -0.05413 0.17452 -0.10807 0.07844 0.17805 15 1PY 0.16500 -0.13051 0.21200 0.14446 -0.02476 16 1PZ 0.00001 -0.00002 0.00002 0.00000 -0.00002 17 5 C 1S -0.25433 0.30553 -0.08232 -0.23924 0.07301 18 1PX 0.05418 0.17452 -0.10805 -0.07832 0.17815 19 1PY 0.16502 0.13042 -0.21209 0.14437 0.02463 20 1PZ 0.00000 -0.00001 0.00000 0.00002 -0.00002 21 6 C 1S -0.20855 -0.21240 0.27550 0.12469 -0.04421 22 1PX -0.19819 0.18226 0.05284 -0.28428 -0.03917 23 1PY -0.01570 0.00777 -0.20155 -0.01340 -0.11108 24 1PZ 0.00002 -0.00002 -0.00002 0.00003 0.00000 25 7 C 1S 0.39589 0.19595 0.18433 -0.27059 0.17956 26 1PX 0.07272 -0.11332 -0.12658 0.21274 0.20101 27 1PY -0.00697 0.06265 -0.11857 0.04622 -0.22025 28 1PZ -0.00001 0.00002 0.00001 -0.00002 -0.00004 29 8 C 1S -0.39588 0.19604 0.18421 0.27091 0.17932 30 1PX -0.07280 -0.11323 -0.12640 -0.21266 0.20110 31 1PY -0.00696 -0.06261 0.11857 0.04645 0.22013 32 1PZ 0.00001 0.00001 0.00002 0.00002 -0.00002 33 9 H 1S 0.08152 -0.09938 0.24219 -0.06723 0.04988 34 10 H 1S 0.12660 0.19147 -0.03833 0.18935 0.12581 35 11 H 1S -0.12654 0.19153 -0.03822 -0.18923 0.12599 36 12 H 1S -0.08153 -0.09937 0.24217 0.06740 0.04980 37 13 H 1S 0.17577 0.07171 0.16682 -0.18472 0.17989 38 14 H 1S -0.17576 0.07177 0.16675 0.18501 0.17969 39 15 S 1S 0.00004 0.15103 0.15026 -0.00008 -0.33350 40 1PX 0.00006 0.21876 0.09513 -0.00002 -0.11990 41 1PY -0.16956 -0.00002 -0.00011 0.27228 -0.00010 42 1PZ -0.00001 -0.00003 -0.00002 0.00001 0.00002 43 1D 0 -0.00001 -0.04133 -0.02083 0.00000 0.01652 44 1D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 46 1D+2 0.00000 -0.01505 -0.02154 0.00000 0.00765 47 1D-2 -0.03117 0.00000 -0.00002 0.03534 -0.00001 48 16 O 1S -0.00006 -0.22672 -0.16878 0.00007 0.33694 49 1PX 0.00001 0.04134 0.04512 -0.00002 -0.11694 50 1PY -0.04068 0.00000 -0.00004 0.10233 -0.00003 51 1PZ -0.00001 -0.02262 0.02796 -0.00002 -0.13174 52 17 O 1S -0.00006 -0.22672 -0.16877 0.00007 0.33694 53 1PX 0.00001 0.04134 0.04511 -0.00002 -0.11690 54 1PY -0.04068 0.00000 -0.00004 0.10233 -0.00004 55 1PZ 0.00001 0.02261 -0.02798 0.00002 0.13178 11 12 13 14 15 O O O O O Eigenvalues -- -0.65156 -0.62998 -0.60937 -0.56620 -0.54694 1 1 C 1S 0.02888 -0.17963 0.10407 0.08522 0.00001 2 1PX -0.16504 0.18711 0.16383 0.19149 -0.00003 3 1PY 0.10381 0.05071 -0.12644 0.00367 0.00004 4 1PZ 0.00002 -0.00002 -0.00002 -0.00002 -0.30486 5 2 C 1S 0.02884 0.17969 0.10405 -0.08521 0.00000 6 1PX -0.16498 -0.18712 0.16385 -0.19145 -0.00002 7 1PY -0.10381 0.05071 0.12642 0.00366 -0.00001 8 1PZ 0.00002 0.00002 -0.00001 0.00002 -0.30483 9 3 C 1S 0.06666 -0.18596 -0.01185 -0.02423 0.00000 10 1PX 0.11601 0.05912 -0.31612 0.01709 -0.00002 11 1PY 0.27278 -0.17672 0.10514 0.47700 0.00000 12 1PZ 0.00000 -0.00001 0.00004 0.00002 -0.19629 13 4 C 1S -0.00323 0.18953 0.00237 -0.05142 0.00000 14 1PX 0.18789 0.15029 0.33705 0.23181 -0.00001 15 1PY 0.27808 0.08648 -0.12687 0.01890 0.00003 16 1PZ -0.00001 -0.00001 -0.00004 -0.00002 -0.16768 17 5 C 1S -0.00317 -0.18952 0.00241 0.05141 0.00000 18 1PX 0.18792 -0.15014 0.33709 -0.23173 -0.00001 19 1PY -0.27812 0.08644 0.12683 0.01888 -0.00001 20 1PZ -0.00003 0.00002 -0.00003 0.00003 -0.16769 21 6 C 1S 0.06660 0.18596 -0.01188 0.02423 0.00000 22 1PX 0.11602 -0.05917 -0.31613 -0.01709 -0.00002 23 1PY -0.27276 -0.17681 -0.10508 0.47699 0.00000 24 1PZ -0.00002 0.00000 0.00003 0.00003 -0.19632 25 7 C 1S -0.14137 0.02005 -0.08624 -0.00658 0.00000 26 1PX 0.12172 -0.33038 0.05340 -0.12870 -0.00005 27 1PY 0.27950 -0.16014 -0.08382 0.03464 0.00003 28 1PZ 0.00000 0.00003 -0.00001 0.00002 -0.26927 29 8 C 1S -0.14139 -0.02011 -0.08623 0.00658 0.00000 30 1PX 0.12161 0.33042 0.05336 0.12863 -0.00004 31 1PY -0.27946 -0.16020 0.08379 0.03462 0.00005 32 1PZ -0.00002 -0.00004 0.00000 -0.00001 -0.26918 33 9 H 1S 0.20083 -0.21264 0.07014 0.32299 -0.00001 34 10 H 1S 0.18962 0.20998 0.17080 0.12484 0.00001 35 11 H 1S 0.18969 -0.20988 0.17085 -0.12479 0.00001 36 12 H 1S 0.20078 0.21270 0.07009 -0.32298 0.00000 37 13 H 1S -0.24985 0.15994 -0.00256 -0.00749 -0.00001 38 14 H 1S -0.24984 -0.16003 -0.00257 0.00748 0.00003 39 15 S 1S -0.01262 -0.00002 0.13775 -0.00001 0.00000 40 1PX 0.04675 -0.00001 -0.18585 0.00003 -0.00004 41 1PY 0.00007 -0.22363 0.00004 -0.17011 -0.00002 42 1PZ 0.00000 -0.00001 0.00003 -0.00001 -0.26966 43 1D 0 0.00388 0.00000 0.01892 0.00000 -0.00001 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.02412 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.02138 0.00000 0.01301 0.00000 0.00000 47 1D-2 0.00000 -0.00068 0.00000 0.00091 0.00000 48 16 O 1S 0.04485 0.00002 -0.23449 0.00003 -0.27032 49 1PX 0.00394 -0.00002 0.03133 -0.00001 0.30948 50 1PY 0.00004 -0.14047 0.00000 -0.13683 -0.00007 51 1PZ -0.03395 -0.00002 0.26665 -0.00006 0.24987 52 17 O 1S 0.04484 0.00002 -0.23449 0.00003 0.27032 53 1PX 0.00396 -0.00002 0.03125 -0.00001 -0.30940 54 1PY 0.00004 -0.14046 0.00002 -0.13683 0.00000 55 1PZ 0.03394 0.00001 -0.26666 0.00005 0.24997 16 17 18 19 20 O O O O O Eigenvalues -- -0.54420 -0.53725 -0.53338 -0.51462 -0.50257 1 1 C 1S 0.04438 0.00748 -0.09375 0.00000 -0.07284 2 1PX -0.10763 -0.24139 -0.11279 0.00002 -0.24985 3 1PY 0.03143 -0.06796 -0.32886 -0.00001 0.06115 4 1PZ 0.00004 0.00002 -0.00002 0.28702 0.00002 5 2 C 1S -0.04435 0.00735 -0.09375 0.00000 0.07285 6 1PX 0.10839 -0.24109 -0.11274 0.00003 0.24989 7 1PY 0.03118 0.06808 0.32890 -0.00001 0.06110 8 1PZ 0.00000 0.00002 0.00001 0.28703 -0.00003 9 3 C 1S -0.03281 -0.03614 0.03974 0.00000 -0.04660 10 1PX -0.02413 0.20457 -0.10625 0.00003 -0.32827 11 1PY -0.10930 -0.05437 0.08627 -0.00002 -0.00523 12 1PZ 0.00001 -0.00003 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0.00000 36 37 38 39 40 36 12 H 1S 0.83032 37 13 H 1S 0.00000 0.78144 38 14 H 1S 0.00000 0.00000 0.78148 39 15 S 1S 0.00000 0.00000 0.00000 1.21215 40 1PX 0.00000 0.00000 0.00000 0.00000 0.66454 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.67144 42 1PZ 0.00000 0.64514 43 1D 0 0.00000 0.00000 0.12808 44 1D+1 0.00000 0.00000 0.00000 0.09477 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.06074 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.01325 47 1D-2 0.00000 0.07640 48 16 O 1S 0.00000 0.00000 1.87897 49 1PX 0.00000 0.00000 0.00000 1.71658 50 1PY 0.00000 0.00000 0.00000 0.00000 1.83387 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.47267 52 17 O 1S 0.00000 1.87897 53 1PX 0.00000 0.00000 1.71670 54 1PY 0.00000 0.00000 0.00000 1.83388 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.47255 Gross orbital populations: 1 1 1 C 1S 1.09878 2 1PX 0.94502 3 1PY 0.94885 4 1PZ 0.87944 5 2 C 1S 1.09878 6 1PX 0.94506 7 1PY 0.94888 8 1PZ 0.87966 9 3 C 1S 1.11076 10 1PX 0.97012 11 1PY 1.08265 12 1PZ 1.02109 13 4 C 1S 1.11243 14 1PX 1.05092 15 1PY 0.98676 16 1PZ 0.95945 17 5 C 1S 1.11244 18 1PX 1.05090 19 1PY 0.98676 20 1PZ 0.95933 21 6 C 1S 1.11076 22 1PX 0.97014 23 1PY 1.08267 24 1PZ 1.02121 25 7 C 1S 1.19004 26 1PX 1.14491 27 1PY 1.22172 28 1PZ 1.13641 29 8 C 1S 1.19009 30 1PX 1.14491 31 1PY 1.22170 32 1PZ 1.13608 33 9 H 1S 0.83034 34 10 H 1S 0.84349 35 11 H 1S 0.84350 36 12 H 1S 0.83032 37 13 H 1S 0.78144 38 14 H 1S 0.78148 39 15 S 1S 1.21215 40 1PX 0.66454 41 1PY 0.67144 42 1PZ 0.64514 43 1D 0 0.12808 44 1D+1 0.09477 45 1D-1 0.06074 46 1D+2 0.01325 47 1D-2 0.07640 48 16 O 1S 1.87897 49 1PX 1.71658 50 1PY 1.83387 51 1PZ 1.47267 52 17 O 1S 1.87897 53 1PX 1.71670 54 1PY 1.83388 55 1PZ 1.47255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.872092 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.872384 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.184615 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.109574 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.109420 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.184777 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.000000 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.693072 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.692786 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.830336 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.843490 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.843502 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830321 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.781443 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.781485 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.566509 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.902097 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.902098 Mulliken charges: 1 1 C 0.127908 2 C 0.127616 3 C -0.184615 4 C -0.109574 5 C -0.109420 6 C -0.184777 7 C -0.693072 8 C -0.692786 9 H 0.169664 10 H 0.156510 11 H 0.156498 12 H 0.169679 13 H 0.218557 14 H 0.218515 15 S 2.433491 16 O -0.902097 17 O -0.902098 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.127908 2 C 0.127616 3 C -0.014951 4 C 0.046936 5 C 0.047078 6 C -0.015097 7 C -0.474515 8 C -0.474270 15 S 2.433491 16 O -0.902097 17 O -0.902098 APT charges: 1 1 C 0.187632 2 C 0.186923 3 C -0.257618 4 C -0.111554 5 C -0.111048 6 C -0.258025 7 C -0.826364 8 C -0.825811 9 H 0.200272 10 H 0.198783 11 H 0.198764 12 H 0.200296 13 H 0.300894 14 H 0.300832 15 S 2.992083 16 O -1.188019 17 O -1.188014 Sum of APT charges = 0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.187632 2 C 0.186923 3 C -0.057346 4 C 0.087230 5 C 0.087716 6 C -0.057729 7 C -0.525470 8 C -0.524979 15 S 2.992083 16 O -1.188019 17 O -1.188014 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.3831 Y= -0.0005 Z= -0.0010 Tot= 7.3831 N-N= 3.208637182796D+02 E-N=-5.719856500486D+02 KE=-3.282387972024D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179485 -1.010689 2 O -1.122311 -1.055285 3 O -1.053090 -0.981955 4 O -1.043830 -0.843197 5 O -1.006589 -0.986602 6 O -0.920773 -0.892367 7 O -0.880425 -0.830191 8 O -0.784583 -0.750098 9 O -0.754239 -0.718199 10 O -0.726048 -0.653554 11 O -0.651559 -0.618773 12 O -0.629977 -0.594399 13 O -0.609371 -0.516116 14 O -0.566196 -0.523880 15 O -0.546938 -0.451771 16 O -0.544204 -0.478672 17 O -0.537248 -0.418259 18 O -0.533379 -0.485022 19 O -0.514617 -0.426833 20 O -0.502571 -0.446867 21 O -0.463296 -0.414638 22 O -0.441618 -0.381748 23 O -0.438059 -0.376961 24 O -0.427634 -0.307019 25 O -0.423087 -0.300759 26 O -0.413292 -0.290297 27 O -0.406574 -0.301560 28 O -0.356257 -0.356228 29 V -0.070870 -0.315222 30 V 0.000986 -0.270782 31 V 0.005084 -0.270385 32 V 0.027172 -0.187191 33 V 0.060643 -0.235810 34 V 0.093786 -0.203045 35 V 0.114111 -0.197739 36 V 0.116138 -0.158259 37 V 0.122239 -0.161783 38 V 0.131905 -0.157376 39 V 0.140497 -0.174399 40 V 0.152480 -0.056074 41 V 0.158254 -0.178557 42 V 0.160007 -0.194674 43 V 0.171414 -0.191302 44 V 0.179335 -0.208003 45 V 0.187301 -0.222612 46 V 0.194635 -0.234765 47 V 0.194734 -0.201215 48 V 0.196729 -0.233667 49 V 0.204439 -0.258422 50 V 0.209199 -0.246987 51 V 0.327387 -0.112569 52 V 0.331937 -0.112631 53 V 0.335016 -0.107637 54 V 0.351469 -0.072206 55 V 0.367221 -0.035535 Total kinetic energy from orbitals=-3.282387972024D+01 Exact polarizability: 147.339 0.000 97.691 -0.012 0.002 37.082 Approx polarizability: 109.147 -0.001 69.083 -0.008 0.001 28.530 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 --- -0.0828 -0.0566 -0.0039 1.3454 3.3932 8.0258 Low frequencies --- 89.4192 117.6117 194.5978 Diagonal vibrational polarizability: 49.9751926 20.9921216 42.2146322 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 -- 89.4188 117.6116 194.5977 Red. masses -- 7.2375 4.6805 4.3411 Frc consts -- 0.0341 0.0381 0.0969 IR Inten -- 3.4827 0.0000 5.8274 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.16 0.00 0.00 -0.01 0.00 0.00 0.20 2 6 0.00 0.00 -0.16 0.00 0.00 0.01 0.00 0.00 0.20 3 6 0.00 0.00 -0.01 0.00 0.00 0.22 0.00 0.00 0.20 4 6 0.00 0.00 0.24 0.00 0.00 0.16 0.00 0.00 -0.17 5 6 0.00 0.00 0.24 0.00 0.00 -0.16 0.00 0.00 -0.17 6 6 0.00 0.00 -0.01 0.00 0.00 -0.22 0.00 0.00 0.20 7 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.09 8 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.09 9 1 0.00 0.00 -0.05 0.00 0.00 0.44 0.00 0.00 0.41 10 1 0.00 0.00 0.42 0.00 0.00 0.35 0.00 0.00 -0.36 11 1 0.00 0.00 0.42 0.00 0.00 -0.35 0.00 0.00 -0.36 12 1 0.00 0.00 -0.05 0.00 0.00 -0.44 0.00 0.00 0.41 13 1 0.00 0.00 -0.28 0.00 0.00 0.18 0.00 0.00 -0.26 14 1 0.00 0.00 -0.28 0.00 0.00 -0.18 0.00 0.00 -0.26 15 16 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.09 16 8 -0.30 0.00 0.14 0.00 -0.24 0.00 -0.14 0.00 0.00 17 8 0.30 0.00 0.14 0.00 0.24 0.00 0.14 0.00 0.00 4 5 6 A A A Frequencies -- 279.3107 296.3593 313.3024 Red. masses -- 3.9579 6.5671 11.4745 Frc consts -- 0.1819 0.3398 0.6636 IR Inten -- 0.0000 21.4720 30.1964 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 -0.01 0.26 0.00 0.15 0.01 0.00 2 6 0.00 0.00 -0.11 0.01 0.26 0.00 0.15 -0.01 0.00 3 6 0.00 0.00 0.00 0.15 0.02 0.00 0.21 -0.05 0.00 4 6 0.00 0.00 0.11 0.06 -0.17 0.00 0.24 0.00 0.00 5 6 0.00 0.00 -0.11 -0.05 -0.17 0.00 0.24 0.00 0.00 6 6 0.00 0.00 0.00 -0.15 0.02 0.00 0.21 0.05 0.00 7 6 0.00 0.00 0.23 0.04 0.18 0.00 0.09 0.09 0.00 8 6 0.00 0.00 -0.23 -0.04 0.18 0.00 0.09 -0.09 0.00 9 1 0.00 0.00 0.08 0.37 0.03 0.00 0.21 -0.04 0.00 10 1 0.00 0.00 0.33 0.12 -0.28 0.00 0.23 0.03 0.00 11 1 0.00 0.00 -0.33 -0.12 -0.28 0.00 0.23 -0.03 0.00 12 1 0.00 0.00 -0.08 -0.37 0.03 0.00 0.21 0.04 0.00 13 1 0.00 0.00 0.51 0.12 0.16 0.00 0.11 0.09 0.00 14 1 0.00 0.00 -0.51 -0.12 0.16 0.00 0.11 -0.09 0.00 15 16 0.00 0.00 0.00 0.00 0.04 0.00 -0.11 0.00 0.00 16 8 0.00 0.21 0.00 0.00 -0.26 0.00 -0.44 0.00 0.19 17 8 0.00 -0.21 0.00 0.00 -0.26 0.00 -0.44 0.00 -0.19 7 8 9 A A A Frequencies -- 414.9729 425.3060 426.2527 Red. masses -- 3.6281 2.3694 8.1425 Frc consts -- 0.3681 0.2525 0.8717 IR Inten -- 38.5830 0.0000 68.4152 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.16 0.00 0.00 -0.07 0.02 -0.21 0.00 2 6 0.00 0.00 0.16 0.00 0.00 0.07 -0.02 -0.21 0.00 3 6 0.00 0.00 -0.13 0.00 0.00 0.14 -0.13 -0.08 0.00 4 6 0.00 0.00 0.05 0.00 0.00 -0.17 -0.06 0.05 0.00 5 6 0.00 0.00 0.05 0.00 0.00 0.17 0.06 0.05 0.00 6 6 0.00 0.00 -0.13 0.00 0.00 -0.14 0.13 -0.08 0.00 7 6 0.00 0.00 0.15 0.00 0.00 0.10 -0.07 0.06 0.00 8 6 0.00 0.00 0.15 0.00 0.00 -0.10 0.07 0.06 0.00 9 1 0.00 0.00 -0.52 0.00 0.00 0.22 -0.27 -0.08 0.00 10 1 0.00 0.00 -0.02 0.00 0.00 -0.58 -0.12 0.17 0.00 11 1 0.00 0.00 -0.02 0.00 0.00 0.58 0.12 0.17 0.00 12 1 0.00 0.00 -0.52 0.00 0.00 -0.22 0.27 -0.08 0.00 13 1 0.00 0.00 0.36 0.00 0.00 0.23 -0.40 0.15 0.00 14 1 0.00 0.00 0.36 0.00 0.00 -0.23 0.40 0.15 0.00 15 16 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 0.35 0.00 16 8 -0.14 0.00 -0.05 0.00 0.03 0.00 0.00 -0.23 0.00 17 8 0.14 0.00 -0.05 0.00 -0.03 0.00 0.00 -0.23 0.00 10 11 12 A A A Frequencies -- 432.2059 501.0513 510.1204 Red. masses -- 2.2961 11.4381 7.2412 Frc consts -- 0.2527 1.6919 1.1102 IR Inten -- 0.0007 129.2201 7.9277 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.16 0.07 -0.02 0.00 -0.23 -0.08 0.00 2 6 0.00 0.00 -0.16 0.07 0.02 0.00 0.23 -0.08 0.00 3 6 0.00 0.00 0.09 -0.12 0.26 0.00 0.22 0.12 0.00 4 6 0.00 0.00 -0.04 -0.30 0.02 0.00 0.24 0.18 0.00 5 6 0.00 0.00 -0.04 -0.30 -0.02 0.00 -0.24 0.18 0.00 6 6 0.00 0.00 0.09 -0.12 -0.26 0.00 -0.22 0.11 0.00 7 6 0.00 0.00 0.12 0.12 -0.06 0.00 -0.24 -0.09 0.00 8 6 0.00 0.00 0.12 0.12 0.06 0.00 0.24 -0.09 0.00 9 1 0.00 0.00 0.38 -0.12 0.24 0.00 0.05 0.11 0.00 10 1 0.00 0.00 0.03 -0.21 -0.14 0.00 0.32 -0.02 0.00 11 1 0.00 0.00 0.03 -0.21 0.14 0.00 -0.32 -0.02 0.00 12 1 0.00 0.00 0.38 -0.12 -0.24 0.00 -0.05 0.11 0.00 13 1 0.00 0.00 0.55 0.10 -0.06 0.00 -0.31 -0.07 0.00 14 1 0.00 0.00 0.55 0.10 0.06 0.00 0.31 -0.07 0.00 15 16 0.00 0.00 -0.05 0.31 0.00 0.00 0.00 -0.02 0.00 16 8 -0.06 0.00 -0.02 -0.13 0.00 0.30 0.00 -0.08 0.00 17 8 0.06 0.00 -0.02 -0.13 0.00 -0.30 0.00 -0.08 0.00 13 14 15 A A A Frequencies -- 597.1479 702.7786 768.1150 Red. masses -- 8.3137 2.7748 5.7039 Frc consts -- 1.7467 0.8075 1.9828 IR Inten -- 33.3799 0.0000 7.0039 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.01 0.00 0.00 0.00 0.27 0.03 -0.07 0.00 2 6 0.21 0.01 0.00 0.00 0.00 -0.27 -0.03 -0.07 0.00 3 6 0.05 0.34 0.00 0.00 0.00 0.03 -0.06 -0.11 0.00 4 6 -0.15 0.03 0.00 0.00 0.00 -0.07 0.01 0.05 0.00 5 6 -0.15 -0.03 0.00 0.00 0.00 0.07 -0.01 0.05 0.00 6 6 0.05 -0.34 0.00 0.00 0.00 -0.03 0.06 -0.11 0.00 7 6 0.10 0.22 0.00 0.00 0.00 -0.03 -0.16 0.34 0.00 8 6 0.10 -0.22 0.00 0.00 0.00 0.03 0.16 0.34 0.00 9 1 0.08 0.32 0.00 0.00 0.00 0.53 -0.17 -0.10 0.00 10 1 -0.03 -0.19 0.00 0.00 0.00 -0.09 -0.04 0.13 0.00 11 1 -0.03 0.19 0.00 0.00 0.00 0.09 0.04 0.13 0.00 12 1 0.08 -0.32 0.00 0.00 0.00 -0.53 0.17 -0.10 0.00 13 1 0.16 0.20 0.00 0.00 0.00 -0.37 -0.36 0.36 0.00 14 1 0.16 -0.20 0.00 0.00 0.00 0.37 0.36 0.36 0.00 15 16 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 -0.19 0.00 16 8 0.01 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 790.0389 827.3918 827.5455 Red. masses -- 1.2503 6.2037 6.0988 Frc consts -- 0.4598 2.5022 2.4608 IR Inten -- 42.2264 43.0890 2.0438 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.06 0.13 0.00 0.13 -0.02 0.00 2 6 0.00 0.00 -0.04 0.01 -0.13 0.00 -0.14 0.03 0.00 3 6 0.00 0.00 0.07 -0.09 -0.19 0.00 0.06 -0.21 0.00 4 6 0.00 0.00 0.05 0.04 0.02 0.00 0.30 0.16 0.00 5 6 0.00 0.00 0.05 -0.07 0.04 0.00 -0.29 0.16 0.00 6 6 0.00 0.00 0.07 -0.10 0.10 0.00 -0.03 -0.27 0.00 7 6 0.00 0.00 -0.04 -0.02 0.40 0.00 0.19 -0.05 0.00 8 6 0.00 0.00 -0.04 -0.09 -0.39 0.00 -0.17 0.09 0.00 9 1 0.00 0.00 -0.38 -0.26 -0.18 0.00 -0.08 -0.20 0.00 10 1 0.00 0.00 -0.56 -0.03 0.14 0.00 0.32 0.06 0.00 11 1 0.00 0.00 -0.56 -0.14 -0.10 0.00 -0.28 0.11 0.00 12 1 0.00 0.00 -0.38 -0.22 0.10 0.00 0.17 -0.25 0.00 13 1 0.00 0.00 0.17 -0.05 0.39 0.00 0.33 -0.08 0.00 14 1 0.00 0.00 0.17 -0.16 -0.39 0.00 -0.30 0.06 0.00 15 16 0.00 0.00 0.00 0.09 0.01 0.00 -0.02 0.04 0.00 16 8 0.01 0.00 0.01 0.03 0.00 0.06 -0.01 0.01 -0.01 17 8 -0.01 0.00 0.01 0.03 0.00 -0.06 -0.01 0.01 0.01 19 20 21 A A A Frequencies -- 855.2601 873.0612 922.3647 Red. masses -- 2.7021 1.3348 1.7095 Frc consts -- 1.1645 0.5995 0.8569 IR Inten -- 67.5446 0.0000 0.0184 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.10 2 6 0.05 -0.14 0.00 0.00 0.00 -0.02 0.00 0.00 -0.10 3 6 -0.09 -0.10 0.00 0.00 0.00 0.06 0.00 0.00 0.08 4 6 -0.05 -0.01 0.00 0.00 0.00 0.05 0.00 0.00 0.07 5 6 -0.06 0.01 0.00 0.00 0.00 -0.05 0.00 0.00 -0.07 6 6 -0.09 0.10 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 7 6 0.16 -0.06 0.00 0.00 0.00 0.09 0.00 0.00 -0.10 8 6 0.16 0.06 0.00 0.00 0.00 -0.09 0.00 0.00 0.10 9 1 -0.23 -0.11 0.00 0.00 0.00 -0.41 0.00 0.00 -0.40 10 1 -0.10 0.06 0.00 0.00 0.00 -0.19 0.00 0.00 -0.35 11 1 -0.10 -0.06 0.00 0.00 0.00 0.19 0.00 0.00 0.34 12 1 -0.23 0.11 0.00 0.00 0.00 0.41 0.00 0.00 0.40 13 1 0.57 -0.15 0.00 0.00 0.00 -0.53 0.00 0.00 0.43 14 1 0.57 0.15 0.00 0.00 0.00 0.53 0.00 0.00 -0.44 15 16 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.02 0.00 -0.03 0.00 0.01 0.00 0.00 -0.01 0.00 17 8 -0.02 0.00 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 923.0626 968.4633 990.5393 Red. masses -- 1.5461 1.5409 1.7095 Frc consts -- 0.7761 0.8515 0.9882 IR Inten -- 122.1586 45.3077 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.00 0.04 0.00 0.00 0.03 2 6 0.00 0.00 0.05 0.00 0.00 0.04 0.00 0.00 -0.03 3 6 0.00 0.00 0.02 0.00 0.00 -0.11 0.00 0.00 0.10 4 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 5 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 0.15 6 6 0.00 0.00 0.02 0.00 0.00 -0.11 0.00 0.00 -0.10 7 6 0.00 0.00 -0.13 0.00 0.00 -0.06 0.00 0.00 -0.02 8 6 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 0.02 9 1 0.00 0.00 -0.16 0.00 0.00 0.53 0.00 0.00 -0.37 10 1 0.00 0.00 0.33 0.00 0.00 -0.36 0.00 0.00 0.57 11 1 0.00 0.00 0.34 0.00 0.00 -0.36 0.00 0.00 -0.57 12 1 0.00 0.00 -0.15 0.00 0.00 0.53 0.00 0.00 0.37 13 1 0.00 0.00 0.59 0.00 0.00 0.26 0.00 0.00 0.05 14 1 0.00 0.00 0.58 0.00 0.00 0.26 0.00 0.00 -0.05 15 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.03 0.00 0.03 0.02 0.00 0.02 0.00 0.00 0.00 17 8 -0.03 0.00 0.03 -0.02 0.00 0.02 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1030.4217 1072.2249 1137.6414 Red. masses -- 13.2904 2.0660 1.5143 Frc consts -- 8.3142 1.3995 1.1547 IR Inten -- 514.5072 0.4798 0.6933 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 -0.02 0.04 0.00 0.08 -0.05 0.00 2 6 -0.03 -0.03 0.00 -0.02 -0.04 0.00 -0.08 -0.05 0.00 3 6 0.03 0.06 0.00 -0.02 0.08 0.00 0.02 0.08 0.00 4 6 0.03 0.03 0.00 0.10 0.17 0.00 0.02 0.00 0.00 5 6 0.03 -0.03 0.00 0.10 -0.17 0.00 -0.02 0.00 0.00 6 6 0.03 -0.06 0.00 -0.02 -0.08 0.00 -0.02 0.08 0.00 7 6 -0.02 0.01 0.00 -0.01 -0.02 0.00 0.09 0.00 0.00 8 6 -0.02 -0.01 0.00 -0.01 0.02 0.00 -0.09 0.00 0.00 9 1 0.00 0.05 0.00 -0.61 0.07 0.00 -0.01 0.06 0.00 10 1 0.07 -0.06 0.00 0.02 0.28 0.00 0.20 -0.38 0.00 11 1 0.07 0.06 0.00 0.02 -0.28 0.00 -0.20 -0.37 0.00 12 1 -0.01 -0.05 0.00 -0.61 -0.07 0.00 0.02 0.06 0.00 13 1 0.36 -0.07 0.00 -0.02 -0.01 0.00 -0.51 0.16 0.00 14 1 0.36 0.07 0.00 -0.02 0.01 0.00 0.52 0.16 0.00 15 16 -0.32 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 16 8 0.29 0.00 0.46 -0.01 0.00 -0.01 0.00 0.01 0.00 17 8 0.29 0.00 -0.46 -0.01 0.00 0.01 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 1158.6624 1158.9049 1164.8646 Red. masses -- 1.2200 1.4301 15.0411 Frc consts -- 0.9650 1.1317 12.0249 IR Inten -- 13.5651 271.7275 672.7459 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 -0.06 0.00 0.00 0.00 0.00 0.03 2 6 0.00 0.06 0.00 -0.06 -0.02 0.00 0.00 0.00 0.03 3 6 0.00 -0.05 0.00 0.02 0.04 0.00 0.00 0.00 -0.01 4 6 0.01 0.02 0.00 0.02 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 6 6 0.01 -0.06 0.00 0.02 -0.03 0.00 0.00 0.00 -0.01 7 6 0.01 -0.04 0.00 -0.10 0.05 0.00 0.00 0.00 -0.10 8 6 -0.03 -0.05 0.00 -0.09 -0.03 0.00 0.00 0.00 -0.10 9 1 0.37 -0.03 0.00 0.09 0.04 0.00 0.00 0.00 0.04 10 1 -0.16 0.34 0.00 0.11 -0.16 0.00 0.00 0.00 0.00 11 1 0.17 0.36 0.00 0.07 0.07 0.00 0.00 0.00 0.00 12 1 -0.34 -0.04 0.00 0.18 -0.03 0.00 0.00 0.00 0.04 13 1 -0.37 0.06 0.00 0.70 -0.18 0.00 0.00 0.00 0.37 14 1 0.51 0.10 0.00 0.58 0.16 0.00 0.00 0.00 0.37 15 16 0.00 -0.01 0.00 0.04 0.00 0.00 0.00 0.00 0.46 16 8 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.24 0.00 -0.43 17 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.24 0.00 -0.43 31 32 33 A A A Frequencies -- 1188.1696 1247.0666 1332.1736 Red. masses -- 1.0689 1.3736 1.9788 Frc consts -- 0.8891 1.2586 2.0691 IR Inten -- 9.7817 0.2890 7.3312 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 -0.04 0.11 0.00 -0.04 0.08 0.00 2 6 0.01 0.04 0.00 0.04 0.11 0.00 0.04 0.08 0.00 3 6 -0.02 0.00 0.00 -0.01 -0.04 0.00 -0.13 -0.08 0.00 4 6 0.00 0.01 0.00 0.00 -0.02 0.00 -0.03 0.08 0.00 5 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.03 0.08 0.00 6 6 -0.02 0.00 0.00 0.01 -0.04 0.00 0.13 -0.08 0.00 7 6 0.00 0.01 0.00 0.00 -0.04 0.00 -0.06 -0.03 0.00 8 6 0.00 -0.01 0.00 0.00 -0.04 0.00 0.06 -0.03 0.00 9 1 0.29 0.02 0.00 -0.65 -0.04 0.00 0.26 -0.05 0.00 10 1 -0.28 0.57 0.00 -0.01 -0.01 0.00 0.27 -0.55 0.00 11 1 -0.28 -0.57 0.00 0.01 -0.01 0.00 -0.27 -0.55 0.00 12 1 0.29 -0.02 0.00 0.65 -0.04 0.00 -0.26 -0.05 0.00 13 1 0.09 -0.02 0.00 -0.24 0.03 0.00 -0.02 -0.04 0.00 14 1 0.09 0.02 0.00 0.24 0.03 0.00 0.02 -0.04 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1354.7381 1394.2962 1703.7214 Red. masses -- 2.0115 5.6956 9.9773 Frc consts -- 2.1751 6.5238 17.0633 IR Inten -- 1.8168 27.4232 1.7165 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.14 0.00 -0.09 0.33 0.00 -0.07 0.01 0.00 2 6 -0.03 -0.14 0.00 -0.09 -0.33 0.00 -0.07 -0.01 0.00 3 6 -0.07 0.02 0.00 0.18 0.13 0.00 0.41 -0.18 0.00 4 6 0.03 0.13 0.00 0.00 -0.21 0.00 -0.32 0.32 0.00 5 6 0.03 -0.13 0.00 0.00 0.21 0.00 -0.32 -0.32 0.00 6 6 -0.07 -0.02 0.00 0.18 -0.13 0.00 0.41 0.18 0.00 7 6 0.03 -0.01 0.00 -0.06 -0.05 0.00 0.01 0.02 0.00 8 6 0.03 0.01 0.00 -0.06 0.05 0.00 0.01 -0.02 0.00 9 1 0.61 0.03 0.00 -0.08 0.07 0.00 -0.01 -0.18 0.00 10 1 0.15 -0.15 0.00 -0.26 0.40 0.00 -0.24 0.06 0.00 11 1 0.15 0.15 0.00 -0.26 -0.40 0.00 -0.24 -0.06 0.00 12 1 0.61 -0.03 0.00 -0.08 -0.07 0.00 -0.01 0.18 0.00 13 1 -0.19 0.06 0.00 -0.22 0.01 0.00 0.01 0.01 0.00 14 1 -0.19 -0.06 0.00 -0.22 -0.01 0.00 0.01 -0.01 0.00 15 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 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 -- 1738.4986 1746.6885 1777.0110 Red. masses -- 9.3505 10.2483 10.6017 Frc consts -- 16.6507 18.4219 19.7245 IR Inten -- 0.1263 85.4532 12.4937 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.06 0.00 0.47 0.12 0.00 0.48 0.11 0.00 2 6 0.14 -0.06 0.00 0.47 -0.12 0.00 -0.48 0.11 0.00 3 6 0.35 -0.17 0.00 -0.04 -0.08 0.00 0.21 -0.04 0.00 4 6 -0.36 0.22 0.00 -0.06 0.06 0.00 -0.11 0.07 0.00 5 6 0.36 0.22 0.00 -0.06 -0.06 0.00 0.11 0.07 0.00 6 6 -0.35 -0.17 0.00 -0.04 0.08 0.00 -0.21 -0.04 0.00 7 6 0.16 0.05 0.00 -0.38 -0.15 0.00 -0.34 -0.13 0.00 8 6 -0.16 0.05 0.00 -0.38 0.15 0.00 0.34 -0.13 0.00 9 1 -0.04 -0.17 0.00 0.04 -0.05 0.00 -0.07 -0.06 0.00 10 1 -0.05 -0.28 0.00 -0.03 -0.04 0.00 -0.01 -0.06 0.00 11 1 0.05 -0.28 0.00 -0.03 0.04 0.00 0.01 -0.06 0.00 12 1 0.04 -0.17 0.00 0.04 0.05 0.00 0.07 -0.06 0.00 13 1 0.00 0.10 0.00 -0.06 -0.26 0.00 -0.03 -0.22 0.00 14 1 0.00 0.10 0.00 -0.06 0.26 0.00 0.03 -0.22 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 2737.9366 2743.1303 2749.2622 Red. masses -- 1.0698 1.0691 1.0740 Frc consts -- 4.7250 4.7400 4.7828 IR Inten -- 21.6034 92.2482 159.8827 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.03 0.00 0.00 -0.04 0.00 0.00 -0.05 0.00 4 6 -0.04 -0.02 0.00 0.04 0.01 0.00 -0.02 -0.02 0.00 5 6 0.04 -0.02 0.00 0.04 -0.01 0.00 0.02 -0.02 0.00 6 6 0.01 0.03 0.00 0.00 0.04 0.00 0.00 -0.05 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.01 -0.36 0.00 -0.01 0.52 0.00 -0.01 0.60 0.00 10 1 0.54 0.27 0.00 -0.43 -0.21 0.00 0.33 0.16 0.00 11 1 -0.54 0.27 0.00 -0.43 0.21 0.00 -0.33 0.16 0.00 12 1 -0.01 -0.37 0.00 -0.01 -0.52 0.00 0.01 0.60 0.00 13 1 0.01 0.02 0.00 0.01 0.04 0.00 -0.02 -0.08 0.00 14 1 -0.01 0.02 0.00 0.01 -0.04 0.00 0.02 -0.08 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 2757.1577 2772.3861 2779.9578 Red. masses -- 1.0807 1.0775 1.0816 Frc consts -- 4.8405 4.8795 4.9249 IR Inten -- 203.5046 580.3865 31.2650 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 4 6 -0.04 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 -0.04 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 7 6 0.00 -0.01 0.00 -0.02 -0.05 0.00 -0.02 -0.05 0.00 8 6 0.00 0.01 0.00 0.02 -0.05 0.00 -0.02 0.05 0.00 9 1 -0.01 0.46 0.00 0.00 0.08 0.00 0.00 -0.13 0.00 10 1 0.46 0.23 0.00 0.03 0.01 0.00 -0.08 -0.04 0.00 11 1 0.46 -0.23 0.00 -0.03 0.01 0.00 -0.08 0.04 0.00 12 1 -0.01 -0.46 0.00 0.00 0.08 0.00 0.00 0.13 0.00 13 1 0.04 0.14 0.00 0.18 0.68 0.00 0.18 0.66 0.00 14 1 0.04 -0.14 0.00 -0.18 0.67 0.00 0.18 -0.66 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Molecular mass: 166.00885 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 686.881912626.522082958.54725 X 1.00000 0.00000 0.00012 Y 0.00000 1.00000 -0.00004 Z -0.00012 0.00004 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12610 0.03298 0.02928 Rotational constants (GHZ): 2.62744 0.68712 0.61001 Zero-point vibrational energy 303798.8 (Joules/Mol) 72.60965 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 128.65 169.22 279.98 401.87 426.39 (Kelvin) 450.77 597.05 611.92 613.28 621.85 720.90 733.95 859.16 1011.14 1105.14 1136.69 1190.43 1190.65 1230.53 1256.14 1327.08 1328.08 1393.40 1425.16 1482.55 1542.69 1636.81 1667.05 1667.40 1675.98 1709.51 1794.25 1916.70 1949.16 2006.08 2451.27 2501.31 2513.09 2556.72 3939.28 3946.75 3955.57 3966.93 3988.84 3999.73 Zero-point correction= 0.115711 (Hartree/Particle) Thermal correction to Energy= 0.124522 Thermal correction to Enthalpy= 0.125466 Thermal correction to Gibbs Free Energy= 0.081626 Sum of electronic and zero-point Energies= 0.097416 Sum of electronic and thermal Energies= 0.106227 Sum of electronic and thermal Enthalpies= 0.107171 Sum of electronic and thermal Free Energies= 0.063332 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 78.139 34.649 92.268 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.229 Rotational 0.889 2.981 30.058 Vibrational 76.361 28.687 20.981 Vibration 1 0.602 1.957 3.673 Vibration 2 0.608 1.935 3.139 Vibration 3 0.635 1.847 2.184 Vibration 4 0.680 1.712 1.538 Vibration 5 0.690 1.681 1.437 Vibration 6 0.701 1.648 1.345 Vibration 7 0.778 1.438 0.909 Vibration 8 0.787 1.415 0.874 Vibration 9 0.788 1.413 0.871 Vibration 10 0.793 1.400 0.851 Vibration 11 0.856 1.248 0.656 Vibration 12 0.865 1.228 0.633 Vibration 13 0.955 1.038 0.455 Q Log10(Q) Ln(Q) Total Bot 0.284790D-37 -37.545475 -86.451650 Total V=0 0.476111D+16 15.677709 36.099258 Vib (Bot) 0.409596D-51 -51.387644 -118.324423 Vib (Bot) 1 0.229958D+01 0.361649 0.832727 Vib (Bot) 2 0.173851D+01 0.240178 0.553031 Vib (Bot) 3 0.102674D+01 0.011462 0.026393 Vib (Bot) 4 0.688594D+00 -0.162037 -0.373103 Vib (Bot) 5 0.643019D+00 -0.191776 -0.441581 Vib (Bot) 6 0.602386D+00 -0.220125 -0.506856 Vib (Bot) 7 0.424755D+00 -0.371862 -0.856244 Vib (Bot) 8 0.411174D+00 -0.385974 -0.888738 Vib (Bot) 9 0.409961D+00 -0.387258 -0.891693 Vib (Bot) 10 0.402444D+00 -0.395295 -0.910200 Vib (Bot) 11 0.327710D+00 -0.484510 -1.115625 Vib (Bot) 12 0.319280D+00 -0.495829 -1.141688 Vib (Bot) 13 0.250788D+00 -0.600693 -1.383147 Vib (V=0) 0.684762D+02 1.835539 4.226486 Vib (V=0) 1 0.285331D+01 0.455349 1.048480 Vib (V=0) 2 0.230899D+01 0.363421 0.836809 Vib (V=0) 3 0.164202D+01 0.215378 0.495926 Vib (V=0) 4 0.135098D+01 0.130648 0.300828 Vib (V=0) 5 0.131454D+01 0.118773 0.273486 Vib (V=0) 6 0.128286D+01 0.108179 0.249092 Vib (V=0) 7 0.115606D+01 0.062981 0.145019 Vib (V=0) 8 0.114735D+01 0.059697 0.137457 Vib (V=0) 9 0.114658D+01 0.059405 0.136785 Vib (V=0) 10 0.114184D+01 0.057606 0.132643 Vib (V=0) 11 0.109782D+01 0.040533 0.093330 Vib (V=0) 12 0.109324D+01 0.038717 0.089150 Vib (V=0) 13 0.105937D+01 0.025048 0.057674 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.840721D+08 7.924652 18.247186 Rotational 0.827022D+06 5.917517 13.625587 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000292266 0.000071031 0.000000328 2 6 -0.000284945 0.000065235 0.000000234 3 6 0.000185975 0.000069002 -0.000000016 4 6 -0.000279365 -0.000110187 -0.000000007 5 6 0.000277854 -0.000110814 0.000000031 6 6 -0.000184679 0.000072980 0.000000086 7 6 0.000047572 -0.000031200 0.000000244 8 6 -0.000110749 -0.000072387 0.000000483 9 1 -0.000096318 0.000059748 -0.000000015 10 1 0.000052572 -0.000025287 0.000000140 11 1 -0.000052510 -0.000025587 -0.000000102 12 1 0.000096211 0.000059900 -0.000000102 13 1 -0.000023529 0.000044055 -0.000000421 14 1 0.000024977 0.000046086 -0.000000758 15 16 0.000057373 0.000023213 -0.000000626 16 8 -0.000001446 -0.000067515 -0.000030248 17 8 -0.000001258 -0.000068272 0.000030748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292266 RMS 0.000099781 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000239350 RMS 0.000054527 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00575 0.00754 0.00760 0.01075 0.01150 Eigenvalues --- 0.01637 0.02119 0.02171 0.02251 0.02334 Eigenvalues --- 0.02899 0.03073 0.06952 0.07739 0.08215 Eigenvalues --- 0.08784 0.09717 0.10274 0.10397 0.10639 Eigenvalues --- 0.10758 0.10981 0.13751 0.14103 0.14639 Eigenvalues --- 0.15642 0.16398 0.21491 0.24067 0.25718 Eigenvalues --- 0.26110 0.27245 0.27696 0.27700 0.27832 Eigenvalues --- 0.30380 0.39103 0.40012 0.40446 0.46749 Eigenvalues --- 0.52430 0.63099 0.65652 0.70335 0.73544 Angle between quadratic step and forces= 32.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039527 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85970 -0.00024 0.00000 -0.00085 -0.00085 2.85886 R2 2.75547 0.00004 0.00000 0.00016 0.00016 2.75563 R3 2.53405 0.00005 0.00000 0.00014 0.00014 2.53419 R4 2.75548 0.00003 0.00000 0.00015 0.00015 2.75563 R5 2.53403 0.00004 0.00000 0.00016 0.00016 2.53419 R6 2.54952 -0.00011 0.00000 0.00000 0.00000 2.54953 R7 2.06147 -0.00010 0.00000 -0.00046 -0.00046 2.06101 R8 2.76547 -0.00022 0.00000 -0.00076 -0.00076 2.76471 R9 2.06245 0.00000 0.00000 0.00013 0.00013 2.06259 R10 2.54953 -0.00011 0.00000 0.00000 0.00000 2.54953 R11 2.06246 0.00000 0.00000 0.00013 0.00013 2.06259 R12 2.06147 -0.00010 0.00000 -0.00046 -0.00046 2.06101 R13 2.03592 0.00001 0.00000 0.00006 0.00006 2.03598 R14 3.33355 0.00006 0.00000 0.00022 0.00022 3.33377 R15 2.03587 0.00001 0.00000 0.00010 0.00010 2.03598 R16 3.33402 -0.00001 0.00000 -0.00025 -0.00025 3.33377 R17 2.72949 0.00001 0.00000 0.00003 0.00003 2.72951 R18 2.72949 0.00001 0.00000 0.00002 0.00002 2.72951 A1 2.05793 0.00002 0.00000 0.00029 0.00029 2.05822 A2 1.97450 -0.00001 0.00000 -0.00006 -0.00006 1.97443 A3 2.25075 -0.00001 0.00000 -0.00022 -0.00022 2.25053 A4 2.05792 0.00002 0.00000 0.00030 0.00030 2.05822 A5 1.97450 0.00000 0.00000 -0.00006 -0.00006 1.97443 A6 2.25076 -0.00002 0.00000 -0.00024 -0.00024 2.25053 A7 2.10247 -0.00008 0.00000 -0.00064 -0.00064 2.10183 A8 2.04182 0.00010 0.00000 0.00082 0.00082 2.04264 A9 2.13889 -0.00002 0.00000 -0.00018 -0.00018 2.13872 A10 2.12279 0.00005 0.00000 0.00035 0.00035 2.12313 A11 2.12229 -0.00009 0.00000 -0.00081 -0.00081 2.12147 A12 2.03811 0.00003 0.00000 0.00047 0.00047 2.03858 A13 2.12280 0.00005 0.00000 0.00034 0.00034 2.12313 A14 2.03811 0.00003 0.00000 0.00047 0.00047 2.03858 A15 2.12228 -0.00009 0.00000 -0.00081 -0.00081 2.12147 A16 2.10246 -0.00008 0.00000 -0.00063 -0.00063 2.10183 A17 2.04183 0.00010 0.00000 0.00081 0.00081 2.04264 A18 2.13889 -0.00002 0.00000 -0.00017 -0.00017 2.13872 A19 2.22643 -0.00008 0.00000 -0.00067 -0.00067 2.22576 A20 1.92330 0.00006 0.00000 0.00022 0.00022 1.92352 A21 2.13346 0.00002 0.00000 0.00045 0.00045 2.13390 A22 2.22659 -0.00009 0.00000 -0.00083 -0.00083 2.22576 A23 1.92317 0.00007 0.00000 0.00035 0.00035 1.92352 A24 2.13342 0.00001 0.00000 0.00048 0.00048 2.13390 A25 1.62931 -0.00012 0.00000 -0.00044 -0.00044 1.62887 A26 1.92504 0.00005 0.00000 0.00026 0.00026 1.92530 A27 1.92503 0.00005 0.00000 0.00027 0.00027 1.92530 A28 1.92494 0.00005 0.00000 0.00036 0.00036 1.92530 A29 1.92493 0.00005 0.00000 0.00037 0.00037 1.92530 A30 2.08168 -0.00009 0.00000 -0.00073 -0.00073 2.08095 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D12 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D16 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D17 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D18 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D19 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D20 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D21 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D22 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D26 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D27 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D28 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D34 1.97369 0.00002 0.00000 0.00023 0.00023 1.97391 D35 -1.97360 -0.00002 0.00000 -0.00031 -0.00031 -1.97391 D36 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D37 -1.16791 0.00002 0.00000 0.00023 0.00023 -1.16768 D38 1.16799 -0.00002 0.00000 -0.00031 -0.00031 1.16768 D39 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D40 -1.97378 -0.00001 0.00000 -0.00014 -0.00014 -1.97391 D41 1.97369 0.00002 0.00000 0.00023 0.00023 1.97391 D42 3.14155 0.00000 0.00000 0.00004 0.00004 -3.14159 D43 1.16781 -0.00001 0.00000 -0.00013 -0.00013 1.16768 D44 -1.16791 0.00002 0.00000 0.00023 0.00023 -1.16768 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.001465 0.001800 YES RMS Displacement 0.000395 0.001200 YES Predicted change in Energy=-6.911109D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5133 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.4581 -DE/DX = 0.0 ! ! R3 R(1,7) 1.341 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4581 -DE/DX = 0.0 ! ! R5 R(2,8) 1.341 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3491 -DE/DX = -0.0001 ! ! R7 R(3,9) 1.0909 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.4634 -DE/DX = -0.0002 ! ! R9 R(4,10) 1.0914 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3492 -DE/DX = -0.0001 ! ! R11 R(5,11) 1.0914 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0909 -DE/DX = -0.0001 ! ! R13 R(7,13) 1.0774 -DE/DX = 0.0 ! ! R14 R(7,15) 1.764 -DE/DX = 0.0001 ! ! R15 R(8,14) 1.0773 -DE/DX = 0.0 ! ! R16 R(8,15) 1.7643 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4444 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4444 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.911 -DE/DX = 0.0 ! ! A2 A(2,1,7) 113.1305 -DE/DX = 0.0 ! ! A3 A(6,1,7) 128.9586 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9102 -DE/DX = 0.0 ! ! A5 A(1,2,8) 113.1304 -DE/DX = 0.0 ! ! A6 A(3,2,8) 128.9593 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4627 -DE/DX = -0.0001 ! ! A8 A(2,3,9) 116.9879 -DE/DX = 0.0001 ! ! A9 A(4,3,9) 122.5495 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.6267 -DE/DX = 0.0001 ! ! A11 A(3,4,10) 121.5981 -DE/DX = -0.0001 ! ! A12 A(5,4,10) 116.7752 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6272 -DE/DX = 0.0001 ! ! A14 A(4,5,11) 116.775 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.5978 -DE/DX = -0.0001 ! ! A16 A(1,6,5) 120.4622 -DE/DX = -0.0001 ! ! A17 A(1,6,12) 116.9884 -DE/DX = 0.0001 ! ! A18 A(5,6,12) 122.5494 -DE/DX = 0.0 ! ! A19 A(1,7,13) 127.5651 -DE/DX = -0.0001 ! ! A20 A(1,7,15) 110.1969 -DE/DX = 0.0001 ! ! A21 A(13,7,15) 122.238 -DE/DX = 0.0 ! ! A22 A(2,8,14) 127.5741 -DE/DX = -0.0001 ! ! A23 A(2,8,15) 110.1898 -DE/DX = 0.0001 ! ! A24 A(14,8,15) 122.2361 -DE/DX = 0.0 ! ! A25 A(7,15,8) 93.3524 -DE/DX = -0.0001 ! ! A26 A(7,15,16) 110.297 -DE/DX = 0.0 ! ! A27 A(7,15,17) 110.296 -DE/DX = 0.0 ! ! A28 A(8,15,16) 110.2911 -DE/DX = 0.0001 ! ! A29 A(8,15,17) 110.2904 -DE/DX = 0.0001 ! ! A30 A(16,15,17) 119.2714 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) -0.0005 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9992 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0001 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0005 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9995 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -180.0002 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0002 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -180.0013 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -0.0013 -DE/DX = 0.0 ! ! D11 D(6,1,7,13) -0.0006 -DE/DX = 0.0 ! ! D12 D(6,1,7,15) -180.0006 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) 180.0003 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) 180.0004 -DE/DX = 0.0 ! ! D16 D(8,2,3,9) 0.0006 -DE/DX = 0.0 ! ! D17 D(1,2,8,14) -179.998 -DE/DX = 0.0 ! ! D18 D(1,2,8,15) 0.0016 -DE/DX = 0.0 ! ! D19 D(3,2,8,14) 0.0016 -DE/DX = 0.0 ! ! D20 D(3,2,8,15) -179.9987 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 0.0004 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) 180.0005 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) -179.9998 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) 0.0003 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.0005 -DE/DX = 0.0 ! ! D26 D(3,4,5,11) 179.9994 -DE/DX = 0.0 ! ! D27 D(10,4,5,6) 179.9995 -DE/DX = 0.0 ! ! D28 D(10,4,5,11) -0.0006 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D30 D(4,5,6,12) 179.9999 -DE/DX = 0.0 ! ! D31 D(11,5,6,1) 180.0001 -DE/DX = 0.0 ! ! D32 D(11,5,6,12) 0.0 -DE/DX = 0.0 ! ! D33 D(1,7,15,8) 0.0019 -DE/DX = 0.0 ! ! D34 D(1,7,15,16) 113.0839 -DE/DX = 0.0 ! ! D35 D(1,7,15,17) -113.0791 -DE/DX = 0.0 ! ! D36 D(13,7,15,8) 180.0019 -DE/DX = 0.0 ! ! D37 D(13,7,15,16) -66.9161 -DE/DX = 0.0 ! ! D38 D(13,7,15,17) 66.9209 -DE/DX = 0.0 ! ! D39 D(2,8,15,7) -0.002 -DE/DX = 0.0 ! ! D40 D(2,8,15,16) -113.0891 -DE/DX = 0.0 ! ! D41 D(2,8,15,17) 113.0838 -DE/DX = 0.0 ! ! D42 D(14,8,15,7) -180.0024 -DE/DX = 0.0 ! ! D43 D(14,8,15,16) 66.9106 -DE/DX = 0.0 ! ! 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9,0.00000076,-0.00005737,-0.00002321,0.00000063,0.00000145,0.00006752, 0.00003025,0.00000126,0.00006827,-0.00003075|||@ A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 16:13:31 2017.