Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6720. 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_PRODUCTOPTPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 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_PRODUCTOPTPM6 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -7.31084 -0.35744 1.0464 C -6.08232 -0.749 0.48165 C -5.19952 0.2443 0.05646 C -5.54689 1.56905 0.09945 C -6.74618 1.99063 0.67346 C -7.63456 1.01378 1.15988 H -3.66233 -1.03134 -0.66865 H -8.0002 -1.09921 1.39203 H -5.82898 -1.78416 0.38593 C -3.8073 0.02092 -0.53969 C -4.51562 2.45871 -0.60843 H -6.98745 3.03113 0.73704 H -8.55797 1.30918 1.61259 H -3.55107 2.27117 -0.18491 S -3.51575 0.82147 -2.10535 O -4.45164 2.22439 -2.0268 O -2.08854 1.1477 -2.23334 H -3.0812 0.37824 0.16031 H -4.77247 3.48373 -0.44033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4077 estimate D2E/DX2 ! ! R2 R(1,6) 1.4135 estimate D2E/DX2 ! ! R3 R(1,8) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.3953 estimate D2E/DX2 ! ! R5 R(2,9) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.3702 estimate D2E/DX2 ! ! R7 R(3,10) 1.5309 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,11) 1.535 estimate D2E/DX2 ! ! R10 R(5,6) 1.4071 estimate D2E/DX2 ! ! R11 R(5,12) 1.07 estimate D2E/DX2 ! ! R12 R(6,13) 1.07 estimate D2E/DX2 ! ! R13 R(7,10) 1.07 estimate D2E/DX2 ! ! R14 R(10,15) 1.7825 estimate D2E/DX2 ! ! R15 R(10,18) 1.07 estimate D2E/DX2 ! ! R16 R(11,14) 1.07 estimate D2E/DX2 ! ! R17 R(11,16) 1.439 estimate D2E/DX2 ! ! R18 R(11,19) 1.07 estimate D2E/DX2 ! ! R19 R(15,16) 1.6883 estimate D2E/DX2 ! ! R20 R(15,17) 1.4696 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1283 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.9356 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9361 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.4517 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.7728 estimate D2E/DX2 ! ! A6 A(3,2,9) 120.7746 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.22 estimate D2E/DX2 ! ! A8 A(2,3,10) 126.1708 estimate D2E/DX2 ! ! A9 A(4,3,10) 112.5724 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.5411 estimate D2E/DX2 ! ! A11 A(3,4,11) 112.06 estimate D2E/DX2 ! ! A12 A(5,4,11) 126.3185 estimate D2E/DX2 ! ! A13 A(4,5,6) 118.3768 estimate D2E/DX2 ! ! A14 A(4,5,12) 120.8131 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.8091 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0735 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.9632 estimate D2E/DX2 ! ! A18 A(5,6,13) 119.9628 estimate D2E/DX2 ! ! A19 A(3,10,7) 108.2794 estimate D2E/DX2 ! ! A20 A(3,10,15) 115.168 estimate D2E/DX2 ! ! A21 A(3,10,18) 108.2794 estimate D2E/DX2 ! ! A22 A(7,10,15) 108.2794 estimate D2E/DX2 ! ! A23 A(7,10,18) 108.3799 estimate D2E/DX2 ! ! A24 A(15,10,18) 108.2794 estimate D2E/DX2 ! ! A25 A(4,11,14) 108.7542 estimate D2E/DX2 ! ! A26 A(4,11,16) 112.9575 estimate D2E/DX2 ! ! A27 A(4,11,19) 108.7542 estimate D2E/DX2 ! ! A28 A(14,11,16) 108.7542 estimate D2E/DX2 ! ! A29 A(14,11,19) 108.7912 estimate D2E/DX2 ! ! A30 A(16,11,19) 108.7542 estimate D2E/DX2 ! ! A31 A(10,15,16) 103.9852 estimate D2E/DX2 ! ! A32 A(10,15,17) 109.5756 estimate D2E/DX2 ! ! A33 A(16,15,17) 110.974 estimate D2E/DX2 ! ! A34 A(11,16,15) 101.8776 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.6829 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.67 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.2081 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.4391 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 1.8287 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -178.4188 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -178.2803 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 1.4722 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -4.3608 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 178.0154 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 175.992 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -1.6318 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 5.5773 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -171.356 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -176.5 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 6.5667 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 5.6757 estimate D2E/DX2 ! ! D18 D(2,3,10,15) 127.0199 estimate D2E/DX2 ! ! D19 D(2,3,10,18) -111.6359 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -172.1237 estimate D2E/DX2 ! ! D21 D(4,3,10,15) -50.7795 estimate D2E/DX2 ! ! D22 D(4,3,10,18) 70.5647 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -2.9072 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 177.4563 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 173.5648 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -6.0717 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -54.7632 estimate D2E/DX2 ! ! D28 D(3,4,11,16) 66.0721 estimate D2E/DX2 ! ! D29 D(3,4,11,19) -173.0927 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 128.4808 estimate D2E/DX2 ! ! D31 D(5,4,11,16) -110.684 estimate D2E/DX2 ! ! D32 D(5,4,11,19) 10.1513 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.7658 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.4817 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 178.8707 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.8817 estimate D2E/DX2 ! ! D37 D(3,10,15,16) 31.8143 estimate D2E/DX2 ! ! D38 D(3,10,15,17) 150.5044 estimate D2E/DX2 ! ! D39 D(7,10,15,16) 153.1585 estimate D2E/DX2 ! ! D40 D(7,10,15,17) -88.1515 estimate D2E/DX2 ! ! D41 D(18,10,15,16) -89.5299 estimate D2E/DX2 ! ! D42 D(18,10,15,17) 29.1602 estimate D2E/DX2 ! ! D43 D(4,11,16,15) -79.2533 estimate D2E/DX2 ! ! D44 D(14,11,16,15) 41.5819 estimate D2E/DX2 ! ! D45 D(19,11,16,15) 159.9115 estimate D2E/DX2 ! ! D46 D(10,15,16,11) 26.5226 estimate D2E/DX2 ! ! D47 D(17,15,16,11) -91.2044 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.310841 -0.357440 1.046397 2 6 0 -6.082320 -0.749005 0.481650 3 6 0 -5.199517 0.244303 0.056462 4 6 0 -5.546887 1.569046 0.099451 5 6 0 -6.746185 1.990627 0.673460 6 6 0 -7.634561 1.013777 1.159879 7 1 0 -3.662331 -1.031338 -0.668651 8 1 0 -8.000199 -1.099210 1.392031 9 1 0 -5.828977 -1.784164 0.385931 10 6 0 -3.807303 0.020922 -0.539688 11 6 0 -4.515620 2.458713 -0.608432 12 1 0 -6.987449 3.031131 0.737035 13 1 0 -8.557969 1.309184 1.612595 14 1 0 -3.551070 2.271165 -0.184912 15 16 0 -3.515747 0.821472 -2.105351 16 8 0 -4.451636 2.224391 -2.026800 17 8 0 -2.088541 1.147702 -2.233344 18 1 0 -3.081200 0.378244 0.160310 19 1 0 -4.772474 3.483735 -0.440335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407667 0.000000 3 C 2.408268 1.395273 0.000000 4 C 2.778415 2.409590 1.370204 0.000000 5 C 2.443632 2.825436 2.412989 1.394824 0.000000 6 C 1.413474 2.444759 2.781916 2.406494 1.407143 7 H 4.087438 2.694299 2.125086 3.302049 4.521470 8 H 1.070000 2.151673 3.381211 3.848258 3.411157 9 H 2.160481 1.070000 2.149290 3.377227 3.895252 10 C 3.864402 2.609908 1.530867 2.414816 3.740119 11 C 4.299120 3.732597 2.411102 1.534965 2.614913 12 H 3.417997 3.895370 3.380280 2.149285 1.070000 13 H 2.157207 3.412333 3.851587 3.379904 2.151488 14 H 4.749902 3.996618 2.623702 2.134741 3.320280 15 S 5.072090 3.968157 2.800294 3.089587 4.418648 16 O 4.928027 4.218120 2.969859 2.479919 3.551198 17 O 6.347801 5.188348 3.967054 4.192806 5.554609 18 H 4.383634 3.221904 2.125086 2.738854 4.036733 19 H 4.838213 4.525686 3.305010 2.134741 2.713935 6 7 8 9 10 6 C 0.000000 7 H 4.827486 0.000000 8 H 2.156919 4.802927 0.000000 9 H 3.418714 2.524528 2.489097 0.000000 10 C 4.303741 1.070000 4.750432 2.863961 0.000000 11 C 3.865560 3.593353 5.366839 4.551447 2.539540 12 H 2.160386 5.434705 4.302837 4.965119 4.561218 13 H 1.070000 5.886374 2.481959 4.303592 5.372222 14 H 4.479329 3.339598 5.800080 4.686194 2.292404 15 S 5.259595 2.349149 6.002584 4.283324 1.782467 16 O 4.663853 3.614878 5.943655 4.877177 2.735314 17 O 6.503094 3.110193 7.289695 5.426537 2.663128 18 H 4.704905 1.735457 5.281719 3.503882 1.070000 19 H 4.105231 4.655151 5.897386 5.435961 3.596178 11 12 13 14 15 11 C 0.000000 12 H 2.871913 0.000000 13 H 4.753416 2.489627 0.000000 14 H 1.070000 3.638164 5.406059 0.000000 15 S 2.433326 5.001447 6.283709 2.406438 0.000000 16 O 1.439017 3.836661 5.562803 2.050794 1.688265 17 O 3.201532 6.030735 7.528003 2.756308 1.469600 18 H 2.641378 4.757016 5.742019 1.980684 2.349149 19 H 1.070000 2.548954 4.824227 1.739940 3.382202 16 17 18 19 16 O 0.000000 17 O 2.605021 0.000000 18 H 3.173295 2.703149 0.000000 19 H 2.050794 3.984398 3.586817 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.024976 -0.884127 -0.258880 2 6 0 -1.765788 -1.486184 -0.075850 3 6 0 -0.679318 -0.671026 0.243348 4 6 0 -0.804409 0.692617 0.291164 5 6 0 -2.041782 1.317669 0.137049 6 6 0 -3.166615 0.516619 -0.133359 7 1 0 0.802226 -2.191922 0.332177 8 1 0 -3.876881 -1.488219 -0.491758 9 1 0 -1.645797 -2.544932 -0.173596 10 6 0 0.751206 -1.139994 0.521239 11 6 0 0.553222 1.390834 0.450688 12 1 0 -2.132477 2.380844 0.216632 13 1 0 -4.129581 0.968782 -0.248012 14 1 0 1.046421 0.991318 1.312107 15 16 0 2.013933 -0.336142 -0.446505 16 8 0 1.409649 1.220854 -0.693170 17 8 0 3.269522 -0.298382 0.316250 18 1 0 0.964171 -0.972525 1.556372 19 1 0 0.386384 2.436694 0.603140 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5747590 0.6781966 0.5724320 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.716375985923 -1.670758397671 -0.489212202462 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.336855245920 -2.808480377817 -0.143336555881 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.283724931990 -1.268055919595 0.459860201848 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.520112515437 1.308856916338 0.550219396676 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.858408525397 2.490033193021 0.258984883738 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.984035582079 0.976268742186 -0.252012713838 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.515988095683 -4.142132899401 0.627723687849 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.326242743643 -2.812325406164 -0.929287060017 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.110106407694 -4.809224836150 -0.328049165825 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.419573275853 -2.154277166168 0.984999378719 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 1.045438655422 2.628294489040 0.851676526730 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -4.029797200033 4.499142590722 0.409376032016 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 -7.803778048827 1.830731844685 -0.468674459935 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 1.977448960626 1.873319648638 2.479522336520 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 3.805781792643 -0.635215525123 -0.843772371493 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 2.663849838002 2.307080593396 -1.309901952049 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 6.178500959095 -0.563859321247 0.597625233036 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 H18 Shell 18 S 6 bf 56 - 56 1.822018326774 -1.837804985152 2.941116847005 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 0.730159090879 4.604683391579 1.139769985191 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6516238260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.421513555239E-01 A.U. after 21 cycles NFock= 20 Conv=0.77D-08 -V/T= 0.9988 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18747 -1.12107 -1.08052 -1.01796 -0.98721 Alpha occ. eigenvalues -- -0.92071 -0.88925 -0.80320 -0.79672 -0.73631 Alpha occ. eigenvalues -- -0.65731 -0.63697 -0.61649 -0.58814 -0.57037 Alpha occ. eigenvalues -- -0.55497 -0.54169 -0.52894 -0.51756 -0.49712 Alpha occ. eigenvalues -- -0.48635 -0.47721 -0.46143 -0.45242 -0.41772 Alpha occ. eigenvalues -- -0.40176 -0.37093 -0.36735 -0.31700 Alpha virt. eigenvalues -- -0.01012 -0.00842 0.00534 0.03069 0.05207 Alpha virt. eigenvalues -- 0.07705 0.10267 0.11024 0.11630 0.15630 Alpha virt. eigenvalues -- 0.15780 0.16396 0.16991 0.17159 0.18134 Alpha virt. eigenvalues -- 0.18715 0.19090 0.20156 0.20539 0.20914 Alpha virt. eigenvalues -- 0.21351 0.21448 0.21766 0.21894 0.22108 Alpha virt. eigenvalues -- 0.23516 0.23678 0.26968 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18747 -1.12107 -1.08052 -1.01796 -0.98721 1 1 C 1S 0.03248 0.28403 -0.21132 0.25676 0.29383 2 1PX 0.02054 0.09532 -0.04769 -0.01801 0.07902 3 1PY 0.00849 0.05955 -0.03687 0.08785 -0.08759 4 1PZ 0.00468 0.02501 -0.01371 0.00543 0.00692 5 2 C 1S 0.06641 0.31002 -0.18241 -0.01707 0.40018 6 1PX 0.03025 0.00623 0.03289 -0.15799 -0.03110 7 1PY 0.03160 0.12380 -0.05329 0.01763 0.00864 8 1PZ 0.00816 0.01506 -0.00119 -0.03198 -0.00428 9 3 C 1S 0.20182 0.37006 -0.07037 -0.31919 0.12889 10 1PX 0.05934 -0.09468 0.09298 -0.14047 -0.06213 11 1PY 0.04752 0.07197 0.03658 0.01907 -0.21052 12 1PZ 0.00564 -0.01567 0.01523 -0.03372 -0.03580 13 4 C 1S 0.19680 0.37638 0.01432 -0.10039 -0.35578 14 1PX 0.07078 -0.07136 0.13883 -0.12752 0.03062 15 1PY -0.03956 -0.07970 0.04753 0.12198 -0.15215 16 1PZ -0.00105 -0.01679 0.00658 -0.03134 -0.01552 17 5 C 1S 0.06114 0.31126 -0.13063 0.21907 -0.36916 18 1PX 0.03344 0.03215 0.04764 -0.09631 -0.09374 19 1PY -0.02558 -0.11861 0.06132 -0.04006 -0.00653 20 1PZ 0.00183 -0.00497 0.00989 -0.02452 -0.01885 21 6 C 1S 0.03128 0.28215 -0.19926 0.33702 -0.04764 22 1PX 0.02126 0.10650 -0.04736 0.03967 -0.07098 23 1PY -0.00577 -0.04339 0.03807 -0.02686 -0.15545 24 1PZ 0.00284 0.01415 -0.00505 0.00273 -0.02812 25 7 H 1S 0.09295 0.02568 -0.02437 -0.18421 0.08034 26 8 H 1S 0.00640 0.08176 -0.07013 0.10150 0.12937 27 9 H 1S 0.02101 0.09017 -0.05885 -0.02574 0.18055 28 10 C 1S 0.27502 0.06826 -0.01546 -0.41321 0.12316 29 1PX 0.03684 -0.10895 -0.02864 0.07707 -0.03226 30 1PY 0.08586 0.01618 0.02997 -0.01215 -0.03838 31 1PZ -0.03253 0.00251 0.00511 -0.00184 -0.02470 32 11 C 1S 0.27731 0.13002 0.30603 -0.00527 -0.25215 33 1PX 0.05749 -0.07602 0.08653 0.10287 0.14769 34 1PY -0.09075 -0.03079 -0.02844 0.05157 -0.01547 35 1PZ -0.05758 -0.00300 -0.10782 -0.10746 -0.06895 36 12 H 1S 0.01868 0.09198 -0.03229 0.08529 -0.17228 37 13 H 1S 0.00596 0.08067 -0.06536 0.13398 -0.02171 38 14 H 1S 0.15547 0.04701 0.11827 -0.04445 -0.10403 39 15 S 1S 0.53134 -0.23253 -0.17526 0.00682 0.06553 40 1PX 0.00875 -0.14207 -0.24076 0.10524 -0.09148 41 1PY 0.09812 -0.01992 0.11765 0.15742 0.04994 42 1PZ 0.18451 -0.08585 -0.11773 -0.05038 -0.03536 43 1D 0 -0.01923 0.00593 -0.00355 -0.00880 -0.00764 44 1D+1 0.02316 -0.03125 -0.04267 0.02596 -0.01145 45 1D-1 -0.00787 0.00321 0.00265 0.00498 -0.00856 46 1D+2 0.02342 -0.02037 -0.04491 -0.00954 -0.01920 47 1D-2 -0.00702 0.00026 -0.01725 -0.02175 -0.00440 48 16 O 1S 0.36893 -0.01871 0.50955 0.43586 0.26648 49 1PX -0.02322 -0.05714 -0.10677 0.00950 0.05582 50 1PY -0.12703 0.03214 -0.02348 -0.02292 -0.06702 51 1PZ 0.14315 0.00883 0.13972 0.05070 -0.02290 52 17 O 1S 0.33380 -0.31151 -0.45725 0.12272 -0.14233 53 1PX -0.19846 0.13055 0.15540 -0.02026 0.02013 54 1PY 0.00895 0.00130 0.02419 0.02687 0.00810 55 1PZ -0.08554 0.07494 0.09496 -0.03447 0.01349 56 18 H 1S 0.12881 0.02713 -0.00387 -0.18595 0.03399 57 19 H 1S 0.08146 0.05368 0.11149 0.00998 -0.14168 6 7 8 9 10 O O O O O Eigenvalues -- -0.92071 -0.88925 -0.80320 -0.79672 -0.73631 1 1 C 1S -0.03863 0.36845 0.18354 0.05656 0.24823 2 1PX -0.11951 -0.10664 -0.09927 0.13190 -0.09023 3 1PY 0.16919 0.02160 0.06070 -0.23618 -0.13002 4 1PZ -0.00538 -0.01714 -0.01435 -0.00281 -0.03068 5 2 C 1S -0.29119 -0.03927 -0.23440 0.23009 -0.14634 6 1PX 0.00885 -0.20377 -0.12551 -0.16016 -0.23374 7 1PY -0.01691 -0.04489 0.13486 -0.11728 -0.00926 8 1PZ -0.00068 -0.04329 -0.01876 -0.05234 -0.04245 9 3 C 1S -0.11682 -0.24236 0.04197 -0.26499 -0.13653 10 1PX 0.18075 0.10837 0.01612 -0.09690 0.13030 11 1PY -0.03616 -0.03135 0.33089 -0.06282 0.12106 12 1PZ 0.03399 0.03092 0.00722 -0.04819 0.06113 13 4 C 1S -0.15841 -0.14287 0.24686 0.03724 0.19604 14 1PX -0.09614 0.20908 0.08115 -0.12156 -0.10730 15 1PY 0.01756 0.12598 -0.18142 0.25672 0.11175 16 1PZ -0.01229 0.05185 0.00595 -0.00314 -0.02269 17 5 C 1S 0.21482 -0.20450 -0.24314 0.22349 0.07147 18 1PX -0.17866 -0.07612 0.12652 0.16172 0.26967 19 1PY -0.01110 0.02440 -0.13447 0.11308 0.01302 20 1PZ -0.03117 -0.00979 0.01076 0.03760 0.04190 21 6 C 1S 0.34924 0.18053 -0.02961 -0.26880 -0.21747 22 1PX 0.00284 -0.12442 -0.06162 0.12528 0.05440 23 1PY 0.08990 -0.16938 -0.21607 0.04165 -0.17516 24 1PZ 0.00923 -0.03913 -0.03288 0.02493 -0.01150 25 7 H 1S 0.18180 0.05152 -0.19030 -0.00397 0.17952 26 8 H 1S -0.01643 0.21287 0.11165 0.04301 0.20924 27 9 H 1S -0.12292 -0.00173 -0.19448 0.16622 -0.07437 28 10 C 1S 0.37226 0.11719 -0.19342 -0.03898 0.24864 29 1PX 0.08991 0.09044 0.04245 0.21618 0.03983 30 1PY -0.01986 0.00212 0.18340 0.00406 -0.12792 31 1PZ -0.01409 0.04179 -0.07028 -0.07384 0.11432 32 11 C 1S -0.25766 0.39736 -0.12164 0.02220 -0.17015 33 1PX 0.04278 0.01013 -0.11554 -0.06736 -0.11284 34 1PY -0.04079 0.05169 -0.17472 0.02374 0.00856 35 1PZ -0.00520 0.11656 0.04558 0.07640 -0.16955 36 12 H 1S 0.09960 -0.07463 -0.19729 0.16178 0.02934 37 13 H 1S 0.17969 0.10906 -0.03293 -0.18064 -0.17572 38 14 H 1S -0.08721 0.23236 -0.03334 0.02425 -0.18769 39 15 S 1S 0.20406 -0.03624 0.24088 0.34820 -0.21544 40 1PX -0.20744 -0.03375 -0.06890 -0.11644 0.01512 41 1PY -0.04499 -0.11046 0.10125 0.00374 -0.10148 42 1PZ 0.01190 0.08271 -0.05185 -0.00306 0.02309 43 1D 0 -0.00283 0.01211 -0.00836 -0.00242 0.00666 44 1D+1 -0.03670 -0.01636 -0.00379 -0.01804 -0.00184 45 1D-1 -0.02012 0.00775 -0.00619 -0.01171 -0.01380 46 1D+2 -0.02152 0.01113 -0.01363 -0.02090 0.00913 47 1D-2 0.00985 0.01327 -0.01453 0.00037 0.01183 48 16 O 1S 0.01855 -0.29633 -0.10933 -0.14967 0.23618 49 1PX 0.07598 -0.11313 0.10944 0.08234 -0.07380 50 1PY -0.11076 0.09497 -0.23126 -0.16103 0.14586 51 1PZ -0.06736 0.13271 -0.08462 -0.01822 -0.11848 52 17 O 1S -0.31931 -0.03872 -0.20125 -0.34701 0.20461 53 1PX -0.00201 -0.00500 -0.05412 -0.09931 0.09011 54 1PY -0.01276 -0.02108 0.02823 -0.00129 -0.04444 55 1PZ 0.02880 0.02874 -0.03981 -0.03840 0.05892 56 18 H 1S 0.16649 0.09381 -0.11121 -0.03454 0.16983 57 19 H 1S -0.13917 0.21213 -0.14278 0.04258 -0.07794 11 12 13 14 15 O O O O O Eigenvalues -- -0.65731 -0.63697 -0.61649 -0.58814 -0.57037 1 1 C 1S -0.03811 0.03127 0.01300 0.17121 -0.05391 2 1PX 0.21855 0.15281 -0.12202 -0.19550 -0.11421 3 1PY 0.20185 -0.03070 0.20422 -0.10714 -0.16924 4 1PZ 0.05763 0.05865 0.01920 -0.05628 0.01350 5 2 C 1S -0.04713 -0.02263 -0.05319 -0.15966 0.03169 6 1PX -0.00169 -0.15878 0.20598 0.07340 -0.01611 7 1PY 0.28079 0.10004 0.08768 0.27925 -0.11417 8 1PZ 0.01683 0.04818 0.08881 0.03655 0.07255 9 3 C 1S -0.05936 -0.05609 0.04459 0.24561 0.04625 10 1PX -0.22022 -0.03169 -0.08558 0.06423 -0.10772 11 1PY 0.03262 0.04889 -0.21044 -0.09392 0.16887 12 1PZ -0.07661 0.16513 0.03945 -0.02051 0.15543 13 4 C 1S -0.05919 -0.10966 0.03183 -0.19432 0.07708 14 1PX -0.19682 -0.12558 -0.11475 -0.09508 -0.06660 15 1PY -0.06377 -0.10245 0.18716 -0.11770 -0.16483 16 1PZ -0.08247 0.13701 0.09306 -0.03037 0.09309 17 5 C 1S -0.06762 0.07344 -0.06625 0.15375 -0.03529 18 1PX 0.04165 -0.08891 0.21199 -0.02857 0.00112 19 1PY -0.27711 -0.07499 -0.04534 0.32611 0.01831 20 1PZ -0.03596 0.04735 0.07440 0.01942 0.06650 21 6 C 1S -0.01937 -0.07099 0.01950 -0.18332 0.00612 22 1PX 0.23915 0.22424 -0.09406 0.05049 -0.21326 23 1PY -0.15178 -0.00175 -0.22183 -0.06076 0.16073 24 1PZ 0.01979 0.07225 -0.01737 -0.00490 0.02556 25 7 H 1S 0.07651 -0.07625 0.16171 -0.06862 -0.13389 26 8 H 1S -0.21429 -0.06174 -0.00842 0.24926 0.10089 27 9 H 1S -0.20151 -0.09267 -0.07164 -0.27274 0.08808 28 10 C 1S 0.02332 0.04954 0.02330 -0.02265 -0.04202 29 1PX 0.24973 -0.00656 -0.10637 -0.20581 0.09843 30 1PY -0.09264 0.08998 -0.24880 0.09005 0.11707 31 1PZ -0.04027 0.36717 0.02938 -0.14906 0.33324 32 11 C 1S 0.03320 -0.01350 0.06364 -0.01426 -0.06447 33 1PX 0.18117 0.22327 -0.15891 0.23715 0.04126 34 1PY 0.16905 -0.11043 0.28924 0.13404 0.13888 35 1PZ -0.11922 0.33449 0.25428 -0.00588 -0.01762 36 12 H 1S -0.21363 -0.00671 -0.06736 0.30945 -0.00096 37 13 H 1S -0.19125 -0.17361 0.00503 -0.14551 0.18355 38 14 H 1S -0.03076 0.29291 0.04358 0.02235 -0.03879 39 15 S 1S 0.07768 -0.17491 0.07326 0.04779 0.03529 40 1PX -0.00425 0.01850 0.14016 0.04342 0.24381 41 1PY -0.21683 0.23750 0.12488 -0.00629 -0.10607 42 1PZ 0.11572 0.03837 -0.16622 0.02061 0.10799 43 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0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 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 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84961 37 13 H 1S 0.00000 0.84957 38 14 H 1S 0.00000 0.00000 0.86862 39 15 S 1S 0.00000 0.00000 0.00000 1.83759 40 1PX 0.00000 0.00000 0.00000 0.00000 0.75641 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 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.79080 42 1PZ 0.00000 1.05975 43 1D 0 0.00000 0.00000 0.07491 44 1D+1 0.00000 0.00000 0.00000 0.07264 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.03774 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 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.07996 47 1D-2 0.00000 0.10013 48 16 O 1S 0.00000 0.00000 1.89166 49 1PX 0.00000 0.00000 0.00000 1.61875 50 1PY 0.00000 0.00000 0.00000 0.00000 1.51241 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 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.47710 52 17 O 1S 0.00000 1.88925 53 1PX 0.00000 0.00000 1.37487 54 1PY 0.00000 0.00000 0.00000 1.70448 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.71699 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.80272 57 19 H 1S 0.00000 0.84977 Gross orbital populations: 1 1 1 C 1S 1.10772 2 1PX 1.02134 3 1PY 0.99663 4 1PZ 0.97575 5 2 C 1S 1.10546 6 1PX 0.98406 7 1PY 1.07322 8 1PZ 1.03894 9 3 C 1S 1.08055 10 1PX 0.90464 11 1PY 0.95939 12 1PZ 0.96423 13 4 C 1S 1.10069 14 1PX 0.97506 15 1PY 0.99016 16 1PZ 1.04234 17 5 C 1S 1.10438 18 1PX 0.96622 19 1PY 1.06205 20 1PZ 0.97219 21 6 C 1S 1.10808 22 1PX 1.04969 23 1PY 0.99105 24 1PZ 1.01729 25 7 H 1S 0.80619 26 8 H 1S 0.85485 27 9 H 1S 0.84455 28 10 C 1S 1.12973 29 1PX 1.09208 30 1PY 1.19675 31 1PZ 1.20490 32 11 C 1S 1.08689 33 1PX 0.93776 34 1PY 1.12456 35 1PZ 0.91484 36 12 H 1S 0.84961 37 13 H 1S 0.84957 38 14 H 1S 0.86862 39 15 S 1S 1.83759 40 1PX 0.75641 41 1PY 0.79080 42 1PZ 1.05975 43 1D 0 0.07491 44 1D+1 0.07264 45 1D-1 0.03774 46 1D+2 0.07996 47 1D-2 0.10013 48 16 O 1S 1.89166 49 1PX 1.61875 50 1PY 1.51241 51 1PZ 1.47710 52 17 O 1S 1.88925 53 1PX 1.37487 54 1PY 1.70448 55 1PZ 1.71699 56 18 H 1S 0.80272 57 19 H 1S 0.84977 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.101440 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201683 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.908807 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.108246 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.104842 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166103 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 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 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.806192 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854850 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844549 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.623466 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.064060 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849614 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 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849574 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.868623 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.809935 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.499932 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.685591 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.802718 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.849773 Mulliken charges: 1 1 C -0.101440 2 C -0.201683 3 C 0.091193 4 C -0.108246 5 C -0.104842 6 C -0.166103 7 H 0.193808 8 H 0.145150 9 H 0.155451 10 C -0.623466 11 C -0.064060 12 H 0.150386 13 H 0.150426 14 H 0.131377 15 S 1.190065 16 O -0.499932 17 O -0.685591 18 H 0.197282 19 H 0.150227 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043710 2 C -0.046233 3 C 0.091193 4 C -0.108246 5 C 0.045544 6 C -0.015676 10 C -0.232377 11 C 0.217543 15 S 1.190065 16 O -0.499932 17 O -0.685591 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.3875 Y= -0.9843 Z= 0.3486 Tot= 4.5100 N-N= 3.426516238260D+02 E-N=-6.128949322106D+02 KE=-3.448828384287D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.187469 -1.003352 2 O -1.121066 -1.062626 3 O -1.080521 -0.921161 4 O -1.017961 -0.966228 5 O -0.987210 -0.963832 6 O -0.920713 -0.885806 7 O -0.889246 -0.858187 8 O -0.803200 -0.753755 9 O -0.796720 -0.728171 10 O -0.736314 -0.700320 11 O -0.657312 -0.594352 12 O -0.636972 -0.590818 13 O -0.616489 -0.530104 14 O -0.588135 -0.586607 15 O -0.570370 -0.484629 16 O -0.554967 -0.479145 17 O -0.541689 -0.508665 18 O -0.528941 -0.460727 19 O -0.517564 -0.460238 20 O -0.497123 -0.457827 21 O -0.486352 -0.445977 22 O -0.477215 -0.423728 23 O -0.461430 -0.345783 24 O -0.452418 -0.425565 25 O -0.417725 -0.285442 26 O -0.401758 -0.281399 27 O -0.370932 -0.393694 28 O -0.367355 -0.386802 29 O -0.316999 -0.259202 30 V -0.010118 -0.237906 31 V -0.008418 -0.269465 32 V 0.005344 -0.170309 33 V 0.030687 -0.137365 34 V 0.052074 -0.121702 35 V 0.077047 -0.230235 36 V 0.102665 -0.191704 37 V 0.110242 -0.175833 38 V 0.116305 -0.190444 39 V 0.156302 -0.204851 40 V 0.157797 -0.202610 41 V 0.163961 -0.163495 42 V 0.169911 -0.222684 43 V 0.171587 -0.221526 44 V 0.181344 -0.231292 45 V 0.187152 -0.243990 46 V 0.190900 -0.239593 47 V 0.201564 -0.231735 48 V 0.205392 -0.243958 49 V 0.209138 -0.143347 50 V 0.213506 -0.227004 51 V 0.214481 -0.231957 52 V 0.217655 -0.210786 53 V 0.218943 -0.167682 54 V 0.221081 -0.179754 55 V 0.235161 -0.125201 56 V 0.236777 -0.112794 57 V 0.269679 -0.037436 Total kinetic energy from orbitals=-3.448828384287D+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 0.011726107 0.014059988 -0.005720069 2 6 -0.008521436 0.005823286 0.006989280 3 6 0.027141520 -0.026412614 -0.018795118 4 6 0.001683187 0.034364644 -0.014595933 5 6 -0.004511645 -0.012420955 0.001932179 6 6 0.015338359 -0.006497416 -0.006173941 7 1 0.007375493 -0.019723467 -0.003220249 8 1 -0.005895839 -0.006131349 0.002775022 9 1 0.001469903 -0.008564358 0.000127160 10 6 -0.033015501 -0.013345702 0.021844535 11 6 -0.037103875 0.020965172 0.015914381 12 1 -0.002848389 0.008705986 0.000087564 13 1 -0.007776589 0.002186588 0.003400064 14 1 0.021001459 0.010828820 0.015468971 15 16 0.007551047 -0.022088999 -0.072195886 16 8 -0.000110729 -0.003827130 0.026072260 17 8 -0.006965372 0.001110681 0.011761955 18 1 0.016644121 0.000504996 0.018790898 19 1 -0.003181822 0.020461829 -0.004463073 ------------------------------------------------------------------- Cartesian Forces: Max 0.072195886 RMS 0.017422981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049712537 RMS 0.012810131 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00788 0.01101 0.01281 0.01651 0.01941 Eigenvalues --- 0.01963 0.01971 0.02072 0.02078 0.02087 Eigenvalues --- 0.02434 0.04283 0.05789 0.06550 0.07060 Eigenvalues --- 0.08012 0.10253 0.11197 0.11713 0.11819 Eigenvalues --- 0.14428 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18285 0.21612 0.21998 0.22633 0.23725 Eigenvalues --- 0.24610 0.27099 0.28087 0.28939 0.35890 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37773 0.40630 Eigenvalues --- 0.41215 0.44109 0.45648 0.45864 0.48024 Eigenvalues --- 0.87694 RFO step: Lambda=-6.05098450D-02 EMin= 7.87886855D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.783 Iteration 1 RMS(Cart)= 0.08306474 RMS(Int)= 0.00337686 Iteration 2 RMS(Cart)= 0.00391206 RMS(Int)= 0.00124518 Iteration 3 RMS(Cart)= 0.00001623 RMS(Int)= 0.00124511 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00124511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66011 -0.00746 0.00000 -0.01449 -0.01462 2.64548 R2 2.67108 -0.00779 0.00000 -0.01761 -0.01774 2.65334 R3 2.02201 0.00895 0.00000 0.01619 0.01619 2.03819 R4 2.63668 0.00295 0.00000 0.00671 0.00669 2.64337 R5 2.02201 0.00862 0.00000 0.01560 0.01560 2.03761 R6 2.58931 0.04971 0.00000 0.07727 0.07727 2.66658 R7 2.89292 -0.01024 0.00000 -0.02714 -0.02878 2.86414 R8 2.63583 0.00072 0.00000 0.00391 0.00404 2.63988 R9 2.90066 -0.01497 0.00000 -0.02282 -0.02128 2.87938 R10 2.65911 -0.00706 0.00000 -0.01333 -0.01334 2.64578 R11 2.02201 0.00911 0.00000 0.01649 0.01649 2.03850 R12 2.02201 0.00875 0.00000 0.01584 0.01584 2.03784 R13 2.02201 0.02078 0.00000 0.03761 0.03761 2.05961 R14 3.36837 0.03821 0.00000 0.07507 0.07410 3.44248 R15 2.02201 0.02376 0.00000 0.04298 0.04298 2.06499 R16 2.02201 0.02316 0.00000 0.04190 0.04190 2.06391 R17 2.71935 0.00347 0.00000 0.01329 0.01399 2.73333 R18 2.02201 0.01966 0.00000 0.03558 0.03558 2.05759 R19 3.19036 0.03318 0.00000 0.05571 0.05635 3.24671 R20 2.77714 -0.00754 0.00000 -0.00630 -0.00630 2.77084 A1 2.09663 0.00703 0.00000 0.00923 0.00905 2.10568 A2 2.09327 -0.00341 0.00000 -0.00424 -0.00418 2.08909 A3 2.09328 -0.00362 0.00000 -0.00497 -0.00491 2.08837 A4 2.06737 0.00221 0.00000 0.00940 0.00932 2.07669 A5 2.10788 -0.00201 0.00000 -0.00795 -0.00794 2.09994 A6 2.10791 -0.00018 0.00000 -0.00139 -0.00138 2.10654 A7 2.11569 -0.01003 0.00000 -0.01793 -0.01757 2.09811 A8 2.20210 -0.01485 0.00000 -0.05393 -0.05370 2.14840 A9 1.96476 0.02471 0.00000 0.07105 0.07021 2.03496 A10 2.12129 -0.00614 0.00000 -0.01479 -0.01564 2.10565 A11 1.95582 0.00915 0.00000 0.05039 0.05267 2.00849 A12 2.20467 -0.00309 0.00000 -0.03647 -0.03807 2.16661 A13 2.06606 0.00143 0.00000 0.00948 0.00969 2.07575 A14 2.10859 -0.00019 0.00000 -0.00284 -0.00299 2.10560 A15 2.10852 -0.00123 0.00000 -0.00656 -0.00671 2.10181 A16 2.09568 0.00591 0.00000 0.00710 0.00708 2.10276 A17 2.09375 -0.00318 0.00000 -0.00437 -0.00436 2.08939 A18 2.09375 -0.00272 0.00000 -0.00273 -0.00272 2.09102 A19 1.88983 0.00953 0.00000 0.02824 0.02848 1.91831 A20 2.01006 -0.02578 0.00000 -0.05104 -0.05003 1.96003 A21 1.88983 0.00674 0.00000 0.00748 0.00698 1.89681 A22 1.88983 0.00429 0.00000 0.00242 0.00296 1.89279 A23 1.89159 -0.00607 0.00000 -0.01914 -0.01924 1.87235 A24 1.88983 0.01181 0.00000 0.03249 0.03175 1.92159 A25 1.89812 0.00529 0.00000 0.01864 0.02030 1.91842 A26 1.97148 -0.03514 0.00000 -0.09327 -0.09392 1.87756 A27 1.89812 0.02080 0.00000 0.06197 0.06052 1.95864 A28 1.89812 0.00723 0.00000 0.02723 0.02768 1.92580 A29 1.89877 -0.00836 0.00000 -0.02519 -0.02617 1.87260 A30 1.89812 0.01064 0.00000 0.01167 0.01316 1.91128 A31 1.81488 -0.01231 0.00000 -0.04101 -0.04176 1.77313 A32 1.91245 -0.00827 0.00000 -0.05260 -0.05690 1.85555 A33 1.93686 0.00074 0.00000 -0.01579 -0.01803 1.91883 A34 1.77810 0.04565 0.00000 0.16703 0.17033 1.94843 D1 0.01192 0.00157 0.00000 0.00802 0.00772 0.01963 D2 -3.13583 0.00390 0.00000 0.01958 0.01912 -3.11672 D3 -3.12777 -0.00063 0.00000 -0.00493 -0.00511 -3.13288 D4 0.00766 0.00171 0.00000 0.00662 0.00630 0.01396 D5 0.03192 -0.00160 0.00000 -0.01041 -0.01052 0.02140 D6 -3.11400 -0.00144 0.00000 -0.01106 -0.01116 -3.12515 D7 -3.11158 0.00060 0.00000 0.00255 0.00230 -3.10928 D8 0.02569 0.00076 0.00000 0.00190 0.00166 0.02735 D9 -0.07611 0.00302 0.00000 0.01676 0.01682 -0.05929 D10 3.10695 0.00823 0.00000 0.04137 0.04032 -3.13591 D11 3.07164 0.00069 0.00000 0.00523 0.00540 3.07704 D12 -0.02848 0.00590 0.00000 0.02984 0.02889 0.00041 D13 0.09734 -0.00665 0.00000 -0.03876 -0.03821 0.05913 D14 -2.99073 -0.00490 0.00000 -0.02135 -0.01979 -3.01052 D15 -3.08051 -0.01197 0.00000 -0.06277 -0.06282 3.13986 D16 0.11461 -0.01022 0.00000 -0.04536 -0.04440 0.07021 D17 0.09906 0.00027 0.00000 0.00310 0.00334 0.10240 D18 2.21692 -0.00436 0.00000 -0.00690 -0.00579 2.21113 D19 -1.94841 -0.00137 0.00000 0.00641 0.00663 -1.94179 D20 -3.00412 0.00573 0.00000 0.02745 0.02771 -2.97641 D21 -0.88627 0.00109 0.00000 0.01745 0.01859 -0.86768 D22 1.23159 0.00408 0.00000 0.03075 0.03100 1.26259 D23 -0.05074 0.00536 0.00000 0.03332 0.03300 -0.01774 D24 3.09720 0.00282 0.00000 0.01985 0.01964 3.11684 D25 3.02928 0.00371 0.00000 0.01620 0.01584 3.04511 D26 -0.10597 0.00117 0.00000 0.00273 0.00248 -0.10349 D27 -0.95580 -0.00672 0.00000 -0.08061 -0.08091 -1.03671 D28 1.15317 -0.01669 0.00000 -0.09367 -0.09250 1.06067 D29 -3.02104 -0.01154 0.00000 -0.09624 -0.09804 -3.11908 D30 2.24241 -0.00478 0.00000 -0.06320 -0.06275 2.17967 D31 -1.93180 -0.01474 0.00000 -0.07626 -0.07433 -2.00613 D32 0.17717 -0.00960 0.00000 -0.07883 -0.07987 0.09730 D33 -0.01337 -0.00112 0.00000 -0.00872 -0.00880 -0.02217 D34 3.13255 -0.00128 0.00000 -0.00807 -0.00816 3.12438 D35 3.12188 0.00142 0.00000 0.00476 0.00454 3.12642 D36 -0.01539 0.00126 0.00000 0.00542 0.00518 -0.01021 D37 0.55526 0.00631 0.00000 0.02324 0.02096 0.57622 D38 2.62680 -0.00344 0.00000 -0.04253 -0.04324 2.58356 D39 2.67312 0.00452 0.00000 0.02724 0.02646 2.69958 D40 -1.53853 -0.00524 0.00000 -0.03853 -0.03773 -1.57627 D41 -1.56259 0.00606 0.00000 0.02350 0.02269 -1.53990 D42 0.50894 -0.00369 0.00000 -0.04227 -0.04151 0.46743 D43 -1.38323 0.01915 0.00000 0.11635 0.11258 -1.27066 D44 0.72574 0.00809 0.00000 0.09840 0.09631 0.82205 D45 2.79098 0.00822 0.00000 0.09031 0.08850 2.87948 D46 0.46291 0.00042 0.00000 -0.02188 -0.02757 0.43534 D47 -1.59182 0.01671 0.00000 0.07066 0.06711 -1.52470 Item Value Threshold Converged? Maximum Force 0.049713 0.000450 NO RMS Force 0.012810 0.000300 NO Maximum Displacement 0.411673 0.001800 NO RMS Displacement 0.082552 0.001200 NO Predicted change in Energy=-3.424099D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.276978 -0.349137 1.033252 2 6 0 -6.047835 -0.737413 0.487128 3 6 0 -5.154012 0.249866 0.059301 4 6 0 -5.520936 1.611366 0.112911 5 6 0 -6.748445 1.997126 0.656891 6 6 0 -7.620352 1.008904 1.129582 7 1 0 -3.701236 -1.141261 -0.691952 8 1 0 -7.971430 -1.100647 1.374237 9 1 0 -5.799139 -1.782512 0.394634 10 6 0 -3.803175 -0.065266 -0.551505 11 6 0 -4.537170 2.571708 -0.544067 12 1 0 -7.019204 3.039493 0.718621 13 1 0 -8.564669 1.291762 1.566802 14 1 0 -3.559621 2.489013 -0.064069 15 16 0 -3.565398 0.751469 -2.162382 16 8 0 -4.442971 2.211968 -1.941865 17 8 0 -2.131981 1.040746 -2.269944 18 1 0 -3.022228 0.246366 0.146421 19 1 0 -4.854047 3.609703 -0.456309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399930 0.000000 3 C 2.411301 1.398813 0.000000 4 C 2.788240 2.436068 1.411095 0.000000 5 C 2.434326 2.827964 2.439723 1.396962 0.000000 6 C 1.404087 2.436223 2.793648 2.409175 1.400086 7 H 4.048422 2.657037 2.147131 3.396479 4.577590 8 H 1.078565 2.149214 3.389807 3.866637 3.406828 9 H 2.155552 1.078255 2.158518 3.416895 3.905844 10 C 3.828752 2.563013 1.515636 2.490632 3.793191 11 C 4.304163 3.780973 2.476993 1.523703 2.581120 12 H 3.412954 3.906682 3.419892 2.156672 1.078726 13 H 2.152992 3.408476 3.871781 3.388253 2.150383 14 H 4.803951 4.111551 2.751559 2.156001 3.306105 15 S 5.019884 3.924177 2.776900 3.120979 4.430773 16 O 4.841711 4.144205 2.891381 2.396838 3.480646 17 O 6.270078 5.108543 3.896607 4.181940 5.549123 18 H 4.386797 3.199719 2.133566 2.847436 4.148546 19 H 4.874608 4.605716 3.412380 2.182224 2.725502 6 7 8 9 10 6 C 0.000000 7 H 4.827076 0.000000 8 H 2.152515 4.743979 0.000000 9 H 3.413058 2.448074 2.478590 0.000000 10 C 4.307056 1.089900 4.706893 2.797853 0.000000 11 C 3.840503 3.808779 5.381471 4.629574 2.737232 12 H 2.157211 5.520627 4.298526 4.984501 4.647105 13 H 1.078381 5.888510 2.472375 4.298057 5.385218 14 H 4.483866 3.686893 5.866723 4.844767 2.611753 15 S 5.229335 2.400634 5.945681 4.236624 1.821680 16 O 4.580054 3.654667 5.866853 4.822269 2.743763 17 O 6.456005 3.116693 7.208660 5.340300 2.639922 18 H 4.763487 1.757678 5.274142 3.448070 1.092746 19 H 4.114808 4.894503 5.937708 5.540152 3.823453 11 12 13 14 15 11 C 0.000000 12 H 2.823773 0.000000 13 H 4.723852 2.482426 0.000000 14 H 1.092172 3.589476 5.398486 0.000000 15 S 2.622318 5.046187 6.260307 2.724337 0.000000 16 O 1.446418 3.794727 5.490530 2.093604 1.718086 17 O 3.332781 6.067245 7.494205 3.000254 1.466266 18 H 2.859902 4.909663 5.816270 2.315721 2.425022 19 H 1.088828 2.528537 4.820222 1.756513 3.569426 16 17 18 19 16 O 0.000000 17 O 2.611527 0.000000 18 H 3.200475 2.694884 0.000000 19 H 2.080751 4.159142 3.876968 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.965210 -0.937811 -0.247647 2 6 0 -1.705582 -1.505414 -0.021888 3 6 0 -0.630522 -0.666989 0.291111 4 6 0 -0.803147 0.733426 0.306193 5 6 0 -2.060476 1.298367 0.079323 6 6 0 -3.145006 0.453312 -0.185091 7 1 0 0.818077 -2.250887 0.345891 8 1 0 -3.803875 -1.574288 -0.481827 9 1 0 -1.568614 -2.572514 -0.093801 10 6 0 0.772522 -1.180477 0.545962 11 6 0 0.477182 1.540077 0.484355 12 1 0 -2.196913 2.367888 0.113362 13 1 0 -4.124991 0.873407 -0.346508 14 1 0 0.958246 1.271072 1.427251 15 16 0 2.013583 -0.346219 -0.494374 16 8 0 1.346541 1.231303 -0.629645 17 8 0 3.248847 -0.300896 0.294297 18 1 0 1.010993 -1.037389 1.602726 19 1 0 0.288077 2.612007 0.511772 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4317532 0.6904875 0.5752119 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4087338114 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_PRODUCTOPTPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.008051 0.000190 -0.007179 Ang= 1.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.709865863128E-01 A.U. after 17 cycles NFock= 16 Conv=0.66D-08 -V/T= 0.9979 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 0.002513615 0.007070327 -0.001882085 2 6 -0.000116394 0.006214804 0.001654706 3 6 0.011221132 0.002022234 -0.014453078 4 6 0.007225985 0.002387489 -0.006799278 5 6 0.004392136 -0.006733979 0.000169779 6 6 0.005341359 -0.004693392 -0.001350286 7 1 0.004168610 -0.007537223 -0.001732735 8 1 -0.003439699 -0.003770943 0.001968503 9 1 0.001320677 -0.004474267 0.000540424 10 6 -0.023484445 0.001123785 0.012342066 11 6 -0.014989449 -0.007513857 0.004813349 12 1 -0.001501590 0.004669522 -0.000562676 13 1 -0.004826763 0.001318135 0.001768702 14 1 0.008719401 0.003391383 0.002502530 15 16 -0.004201238 0.003658204 -0.018953959 16 8 0.007432227 -0.003423154 0.017881581 17 8 -0.004384635 0.000262656 0.004968747 18 1 0.007776420 -0.000500216 0.005394590 19 1 -0.003167348 0.006528492 -0.008270881 ------------------------------------------------------------------- Cartesian Forces: Max 0.023484445 RMS 0.007228227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438688 RMS 0.004079929 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.88D-02 DEPred=-3.42D-02 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 4.34D-01 DXNew= 5.0454D-01 1.3027D+00 Trust test= 8.42D-01 RLast= 4.34D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00821 0.01167 0.01312 0.01656 0.01941 Eigenvalues --- 0.01963 0.01971 0.02072 0.02077 0.02086 Eigenvalues --- 0.02654 0.04491 0.06363 0.06643 0.07031 Eigenvalues --- 0.07964 0.09834 0.10977 0.11189 0.11481 Eigenvalues --- 0.14941 0.15999 0.15999 0.16000 0.16002 Eigenvalues --- 0.18798 0.21300 0.21997 0.22711 0.23566 Eigenvalues --- 0.24551 0.26427 0.28151 0.29066 0.35603 Eigenvalues --- 0.36921 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37428 0.38116 0.41238 Eigenvalues --- 0.41585 0.44326 0.45631 0.46129 0.52014 Eigenvalues --- 0.87617 RFO step: Lambda=-8.89750612D-03 EMin= 8.21301176D-03 Quartic linear search produced a step of 0.45063. Iteration 1 RMS(Cart)= 0.06400800 RMS(Int)= 0.00364466 Iteration 2 RMS(Cart)= 0.00399616 RMS(Int)= 0.00116946 Iteration 3 RMS(Cart)= 0.00001259 RMS(Int)= 0.00116941 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00116941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64548 -0.00056 -0.00659 0.00494 -0.00170 2.64378 R2 2.65334 -0.00475 -0.00799 -0.00773 -0.01577 2.63757 R3 2.03819 0.00546 0.00729 0.01150 0.01879 2.05699 R4 2.64337 -0.00054 0.00301 -0.00449 -0.00148 2.64190 R5 2.03761 0.00459 0.00703 0.00856 0.01559 2.05320 R6 2.66658 0.00093 0.03482 -0.03558 -0.00095 2.66564 R7 2.86414 -0.01444 -0.01297 -0.05822 -0.07217 2.79196 R8 2.63988 -0.00217 0.00182 -0.00743 -0.00556 2.63432 R9 2.87938 -0.01075 -0.00959 -0.02963 -0.03846 2.84092 R10 2.64578 -0.00030 -0.00601 0.00558 -0.00043 2.64535 R11 2.03850 0.00486 0.00743 0.00905 0.01648 2.05498 R12 2.03784 0.00529 0.00714 0.01104 0.01817 2.05602 R13 2.05961 0.00805 0.01695 0.00929 0.02624 2.08585 R14 3.44248 0.00883 0.03339 -0.00819 0.02472 3.46720 R15 2.06499 0.00886 0.01937 0.00932 0.02869 2.09368 R16 2.06391 0.00865 0.01888 0.00913 0.02801 2.09192 R17 2.73333 -0.01127 0.00630 -0.04209 -0.03532 2.69801 R18 2.05759 0.00648 0.01603 0.00451 0.02054 2.07813 R19 3.24671 -0.00305 0.02539 -0.04431 -0.01840 3.22831 R20 2.77084 -0.00460 -0.00284 -0.00401 -0.00685 2.76399 A1 2.10568 -0.00030 0.00408 -0.00975 -0.00584 2.09984 A2 2.08909 0.00019 -0.00188 0.00504 0.00322 2.09230 A3 2.08837 0.00011 -0.00221 0.00483 0.00267 2.09104 A4 2.07669 0.00173 0.00420 0.00871 0.01278 2.08947 A5 2.09994 -0.00102 -0.00358 -0.00376 -0.00732 2.09262 A6 2.10654 -0.00071 -0.00062 -0.00487 -0.00548 2.10106 A7 2.09811 -0.00168 -0.00792 0.00342 -0.00481 2.09331 A8 2.14840 -0.00444 -0.02420 -0.00509 -0.02961 2.11879 A9 2.03496 0.00611 0.03164 0.00561 0.03612 2.07109 A10 2.10565 -0.00116 -0.00705 -0.00409 -0.01162 2.09404 A11 2.00849 0.00365 0.02374 0.02003 0.04477 2.05326 A12 2.16661 -0.00253 -0.01715 -0.01601 -0.03383 2.13278 A13 2.07575 0.00200 0.00437 0.01242 0.01676 2.09252 A14 2.10560 -0.00110 -0.00135 -0.00809 -0.00946 2.09614 A15 2.10181 -0.00090 -0.00302 -0.00425 -0.00728 2.09453 A16 2.10276 -0.00051 0.00319 -0.00888 -0.00580 2.09696 A17 2.08939 0.00020 -0.00196 0.00447 0.00256 2.09196 A18 2.09102 0.00031 -0.00123 0.00441 0.00323 2.09426 A19 1.91831 0.00436 0.01283 0.02645 0.03922 1.95753 A20 1.96003 -0.00753 -0.02254 0.00019 -0.02107 1.93896 A21 1.89681 0.00323 0.00314 0.01368 0.01621 1.91302 A22 1.89279 0.00093 0.00134 -0.00884 -0.00683 1.88597 A23 1.87235 -0.00271 -0.00867 -0.01906 -0.02803 1.84432 A24 1.92159 0.00192 0.01431 -0.01331 0.00004 1.92162 A25 1.91842 0.00356 0.00915 0.04780 0.05737 1.97579 A26 1.87756 -0.00748 -0.04232 0.01590 -0.02810 1.84946 A27 1.95864 0.00732 0.02727 0.00686 0.03050 1.98914 A28 1.92580 0.00017 0.01247 -0.00936 0.00403 1.92983 A29 1.87260 -0.00073 -0.01179 0.03146 0.01661 1.88921 A30 1.91128 -0.00279 0.00593 -0.09408 -0.08716 1.82412 A31 1.77313 -0.00381 -0.01882 0.00119 -0.01885 1.75428 A32 1.85555 -0.00454 -0.02564 -0.02756 -0.05713 1.79843 A33 1.91883 -0.00063 -0.00813 -0.02121 -0.03199 1.88684 A34 1.94843 0.01182 0.07676 0.01875 0.09696 2.04539 D1 0.01963 0.00013 0.00348 -0.01172 -0.00813 0.01150 D2 -3.11672 0.00023 0.00861 -0.03010 -0.02122 -3.13793 D3 -3.13288 -0.00012 -0.00230 0.00085 -0.00153 -3.13441 D4 0.01396 -0.00003 0.00284 -0.01753 -0.01461 -0.00066 D5 0.02140 -0.00054 -0.00474 -0.00876 -0.01368 0.00771 D6 -3.12515 -0.00056 -0.00503 -0.00879 -0.01404 -3.13919 D7 -3.10928 -0.00029 0.00103 -0.02134 -0.02029 -3.12957 D8 0.02735 -0.00031 0.00075 -0.02137 -0.02064 0.00672 D9 -0.05929 0.00105 0.00758 0.03188 0.03946 -0.01983 D10 -3.13591 0.00103 0.01817 -0.04310 -0.02425 3.12302 D11 3.07704 0.00095 0.00243 0.05034 0.05260 3.12964 D12 0.00041 0.00093 0.01302 -0.02465 -0.01111 -0.01070 D13 0.05913 -0.00188 -0.01722 -0.03336 -0.05004 0.00909 D14 -3.01052 -0.00114 -0.00892 -0.03168 -0.03916 -3.04968 D15 3.13986 -0.00222 -0.02831 0.03650 0.00960 -3.13373 D16 0.07021 -0.00148 -0.02001 0.03819 0.02048 0.09069 D17 0.10240 0.00132 0.00150 0.06543 0.06747 0.16987 D18 2.21113 0.00051 -0.00261 0.07269 0.07152 2.28265 D19 -1.94179 0.00025 0.00299 0.06550 0.06882 -1.87296 D20 -2.97641 0.00155 0.01249 -0.00697 0.00593 -2.97048 D21 -0.86768 0.00074 0.00838 0.00028 0.00998 -0.85771 D22 1.26259 0.00048 0.01397 -0.00691 0.00728 1.26987 D23 -0.01774 0.00134 0.01487 0.01285 0.02783 0.01009 D24 3.11684 0.00110 0.00885 0.02605 0.03484 -3.13151 D25 3.04511 0.00080 0.00714 0.01261 0.01986 3.06497 D26 -0.10349 0.00057 0.00112 0.02580 0.02686 -0.07663 D27 -1.03671 -0.00060 -0.03646 -0.08190 -0.11769 -1.15440 D28 1.06067 -0.00285 -0.04168 -0.05606 -0.09710 0.96358 D29 -3.11908 -0.00680 -0.04418 -0.15802 -0.20456 2.95955 D30 2.17967 0.00008 -0.02827 -0.08079 -0.10769 2.07198 D31 -2.00613 -0.00216 -0.03350 -0.05494 -0.08710 -2.09323 D32 0.09730 -0.00611 -0.03599 -0.15690 -0.19456 -0.09725 D33 -0.02217 -0.00019 -0.00397 0.00786 0.00366 -0.01851 D34 3.12438 -0.00017 -0.00368 0.00789 0.00402 3.12840 D35 3.12642 0.00005 0.00205 -0.00529 -0.00333 3.12309 D36 -0.01021 0.00006 0.00233 -0.00527 -0.00298 -0.01318 D37 0.57622 0.00180 0.00944 -0.01474 -0.00707 0.56915 D38 2.58356 -0.00213 -0.01949 -0.04765 -0.06732 2.51623 D39 2.69958 0.00308 0.01193 0.01260 0.02389 2.72347 D40 -1.57627 -0.00085 -0.01700 -0.02031 -0.03636 -1.61263 D41 -1.53990 0.00144 0.01022 -0.02297 -0.01351 -1.55341 D42 0.46743 -0.00249 -0.01870 -0.05588 -0.07376 0.39368 D43 -1.27066 0.00478 0.05073 0.03864 0.08775 -1.18291 D44 0.82205 0.00464 0.04340 0.10092 0.14235 0.96440 D45 2.87948 0.00215 0.03988 0.07668 0.11418 2.99366 D46 0.43534 -0.00125 -0.01242 0.00174 -0.01513 0.42020 D47 -1.52470 0.00590 0.03024 0.04008 0.06715 -1.45755 Item Value Threshold Converged? Maximum Force 0.014439 0.000450 NO RMS Force 0.004080 0.000300 NO Maximum Displacement 0.322233 0.001800 NO RMS Displacement 0.063955 0.001200 NO Predicted change in Energy=-5.655743D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.257908 -0.344141 1.036380 2 6 0 -6.038392 -0.728407 0.468572 3 6 0 -5.149100 0.248053 0.010119 4 6 0 -5.494641 1.612729 0.099767 5 6 0 -6.717365 1.986664 0.655115 6 6 0 -7.594933 1.006777 1.133967 7 1 0 -3.752200 -1.200764 -0.752071 8 1 0 -7.949359 -1.101971 1.400308 9 1 0 -5.784341 -1.782078 0.392868 10 6 0 -3.841679 -0.115056 -0.574380 11 6 0 -4.555991 2.611896 -0.517212 12 1 0 -6.989786 3.037636 0.716628 13 1 0 -8.544284 1.297465 1.578909 14 1 0 -3.573867 2.659531 -0.008685 15 16 0 -3.569926 0.746878 -2.171118 16 8 0 -4.397080 2.212756 -1.878767 17 8 0 -2.133933 1.024399 -2.156189 18 1 0 -3.032323 0.139290 0.138193 19 1 0 -4.963718 3.631596 -0.574715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399031 0.000000 3 C 2.418879 1.398032 0.000000 4 C 2.795657 2.431584 1.410594 0.000000 5 C 2.422851 2.804892 2.428630 1.394021 0.000000 6 C 1.395740 2.424137 2.796569 2.418259 1.399858 7 H 4.027698 2.634343 2.152054 3.417231 4.575158 8 H 1.088510 2.158582 3.405384 3.884153 3.407754 9 H 2.157121 1.086506 2.161356 3.419729 3.891365 10 C 3.783868 2.507887 1.477443 2.484350 3.768084 11 C 4.295598 3.785091 2.493514 1.503350 2.537086 12 H 3.407426 3.892270 3.416000 2.155537 1.087446 13 H 2.154988 3.408299 3.884539 3.404053 2.160098 14 H 4.866865 4.216608 2.880441 2.190189 3.282524 15 S 5.007952 3.903557 2.738688 3.100184 4.408065 16 O 4.818729 4.105404 2.827275 2.340784 3.443167 17 O 6.190357 5.020607 3.792998 4.090210 5.462347 18 H 4.346955 3.146188 2.123435 2.869757 4.154459 19 H 4.864712 4.610098 3.438715 2.193771 2.700660 6 7 8 9 10 6 C 0.000000 7 H 4.816324 0.000000 8 H 2.154849 4.717907 0.000000 9 H 3.406639 2.403833 2.482898 0.000000 10 C 4.273626 1.103785 4.663307 2.736507 0.000000 11 C 3.812869 3.903539 5.383739 4.652322 2.819535 12 H 2.159806 5.532005 4.304015 4.978711 4.638615 13 H 1.087998 5.885464 2.478533 4.302042 5.361564 14 H 4.495133 3.935264 5.939620 4.977483 2.844305 15 S 5.214578 2.416656 5.945819 4.227680 1.834762 16 O 4.556009 3.652045 5.861607 4.800366 2.725546 17 O 6.375575 3.088961 7.140679 5.263030 2.591693 18 H 4.749896 1.762537 5.225984 3.366024 1.107930 19 H 4.090546 4.985071 5.934764 5.560352 3.911058 11 12 13 14 15 11 C 0.000000 12 H 2.761698 0.000000 13 H 4.693393 2.487607 0.000000 14 H 1.106994 3.512485 5.392655 0.000000 15 S 2.680676 5.028130 6.253806 2.886931 0.000000 16 O 1.427725 3.760137 5.476549 2.091529 1.708347 17 O 3.327575 5.990452 7.424158 3.059222 1.462640 18 H 2.977398 4.939282 5.813669 2.581948 2.447672 19 H 1.099698 2.474936 4.786097 1.788012 3.579491 16 17 18 19 16 O 0.000000 17 O 2.571184 0.000000 18 H 3.198429 2.618150 0.000000 19 H 2.008666 4.160074 4.053976 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.949983 -0.941420 -0.217409 2 6 0 -1.682819 -1.496930 -0.010063 3 6 0 -0.594754 -0.660700 0.257006 4 6 0 -0.773925 0.738020 0.292444 5 6 0 -2.037379 1.284252 0.071967 6 6 0 -3.128588 0.442110 -0.172289 7 1 0 0.812614 -2.288574 0.282986 8 1 0 -3.800267 -1.590477 -0.418892 9 1 0 -1.550786 -2.574642 -0.050060 10 6 0 0.754708 -1.208832 0.504676 11 6 0 0.450107 1.593899 0.463550 12 1 0 -2.175924 2.362694 0.089531 13 1 0 -4.117692 0.866123 -0.332370 14 1 0 0.936206 1.467617 1.450057 15 16 0 2.013923 -0.350169 -0.516806 16 8 0 1.341573 1.218752 -0.586666 17 8 0 3.180095 -0.306151 0.364908 18 1 0 1.004570 -1.110176 1.579546 19 1 0 0.270958 2.666942 0.302865 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4097130 0.7045475 0.5823557 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3072141751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_PRODUCTOPTPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002932 0.000690 -0.000304 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774949566730E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 0.9977 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 0.000243231 -0.001435464 -0.000305787 2 6 -0.002737924 -0.000688467 0.002226359 3 6 -0.001913604 0.001534984 -0.000241658 4 6 -0.000085684 0.000516217 0.001525155 5 6 -0.001969201 0.000019736 0.002275080 6 6 -0.000337000 0.001681103 0.000424716 7 1 0.001899206 -0.001151526 -0.000226785 8 1 -0.000047483 -0.000575718 0.000124575 9 1 0.000082330 -0.000768574 0.000063430 10 6 -0.000881214 -0.004281005 -0.000630722 11 6 -0.001173088 -0.001924911 0.003219051 12 1 -0.000604798 0.000900492 0.000125320 13 1 -0.000326705 0.000510390 -0.000028137 14 1 -0.000034614 0.000102283 0.000204583 15 16 -0.002336900 0.007566302 0.000514188 16 8 0.006772955 -0.004736174 -0.006168834 17 8 0.002239600 0.000196707 -0.001615292 18 1 0.003149613 -0.000518885 -0.000043704 19 1 -0.001938718 0.003052510 -0.001441539 ------------------------------------------------------------------- Cartesian Forces: Max 0.007566302 RMS 0.002219639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007600093 RMS 0.001639424 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.51D-03 DEPred=-5.66D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.09D-01 DXNew= 8.4853D-01 1.5259D+00 Trust test= 1.15D+00 RLast= 5.09D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00791 0.01111 0.01337 0.01661 0.01941 Eigenvalues --- 0.01963 0.01972 0.02072 0.02076 0.02084 Eigenvalues --- 0.02209 0.04306 0.06562 0.06808 0.07100 Eigenvalues --- 0.07368 0.09532 0.11043 0.11276 0.11569 Eigenvalues --- 0.14782 0.15999 0.16000 0.16002 0.16008 Eigenvalues --- 0.18998 0.21373 0.22000 0.22956 0.23270 Eigenvalues --- 0.24696 0.25997 0.28226 0.30701 0.34970 Eigenvalues --- 0.36949 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37286 0.37480 0.39529 0.41183 Eigenvalues --- 0.41581 0.44365 0.45625 0.46943 0.52417 Eigenvalues --- 0.87860 RFO step: Lambda=-1.88719651D-03 EMin= 7.90873293D-03 Quartic linear search produced a step of 0.03153. Iteration 1 RMS(Cart)= 0.04326211 RMS(Int)= 0.00104946 Iteration 2 RMS(Cart)= 0.00129261 RMS(Int)= 0.00021180 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00021180 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64378 0.00055 -0.00005 0.00136 0.00135 2.64514 R2 2.63757 0.00220 -0.00050 0.00306 0.00263 2.64020 R3 2.05699 0.00047 0.00059 0.00236 0.00295 2.05994 R4 2.64190 0.00381 -0.00005 0.00843 0.00836 2.65026 R5 2.05320 0.00076 0.00049 0.00282 0.00331 2.05651 R6 2.66564 0.00253 -0.00003 0.00325 0.00308 2.66871 R7 2.79196 0.00760 -0.00228 0.02217 0.01995 2.81191 R8 2.63432 0.00346 -0.00018 0.00727 0.00705 2.64136 R9 2.84092 0.00235 -0.00121 0.00678 0.00545 2.84637 R10 2.64535 -0.00011 -0.00001 -0.00016 -0.00015 2.64520 R11 2.05498 0.00103 0.00052 0.00359 0.00411 2.05908 R12 2.05602 0.00041 0.00057 0.00214 0.00272 2.05873 R13 2.08585 0.00132 0.00083 0.00410 0.00493 2.09078 R14 3.46720 0.00438 0.00078 0.01089 0.01177 3.47897 R15 2.09368 0.00215 0.00090 0.00628 0.00718 2.10087 R16 2.09192 0.00007 0.00088 0.00060 0.00148 2.09340 R17 2.69801 0.00501 -0.00111 0.00814 0.00698 2.70499 R18 2.07813 0.00362 0.00065 0.00984 0.01049 2.08862 R19 3.22831 -0.00493 -0.00058 -0.02234 -0.02288 3.20543 R20 2.76399 0.00222 -0.00022 0.00220 0.00199 2.76597 A1 2.09984 0.00041 -0.00018 -0.00099 -0.00117 2.09867 A2 2.09230 -0.00056 0.00010 -0.00174 -0.00165 2.09065 A3 2.09104 0.00015 0.00008 0.00276 0.00282 2.09386 A4 2.08947 0.00071 0.00040 0.00694 0.00726 2.09673 A5 2.09262 -0.00050 -0.00023 -0.00428 -0.00447 2.08815 A6 2.10106 -0.00021 -0.00017 -0.00269 -0.00282 2.09824 A7 2.09331 -0.00173 -0.00015 -0.00796 -0.00813 2.08518 A8 2.11879 0.00188 -0.00093 -0.00318 -0.00383 2.11496 A9 2.07109 -0.00015 0.00114 0.01117 0.01159 2.08268 A10 2.09404 0.00049 -0.00037 0.00078 0.00056 2.09460 A11 2.05326 -0.00133 0.00141 0.00947 0.01009 2.06335 A12 2.13278 0.00081 -0.00107 -0.00877 -0.00936 2.12342 A13 2.09252 0.00014 0.00053 0.00439 0.00479 2.09730 A14 2.09614 0.00030 -0.00030 -0.00016 -0.00040 2.09575 A15 2.09453 -0.00043 -0.00023 -0.00423 -0.00440 2.09013 A16 2.09696 -0.00002 -0.00018 -0.00296 -0.00316 2.09380 A17 2.09196 0.00044 0.00008 0.00424 0.00432 2.09628 A18 2.09426 -0.00043 0.00010 -0.00128 -0.00117 2.09309 A19 1.95753 0.00128 0.00124 0.01615 0.01745 1.97499 A20 1.93896 0.00025 -0.00066 0.01387 0.01278 1.95174 A21 1.91302 0.00123 0.00051 0.01014 0.01079 1.92381 A22 1.88597 0.00034 -0.00022 -0.00321 -0.00353 1.88244 A23 1.84432 -0.00098 -0.00088 -0.01785 -0.01900 1.82532 A24 1.92162 -0.00226 0.00000 -0.02155 -0.02159 1.90003 A25 1.97579 -0.00083 0.00181 -0.00292 -0.00119 1.97460 A26 1.84946 0.00288 -0.00089 0.03400 0.03237 1.88183 A27 1.98914 -0.00031 0.00096 -0.00439 -0.00305 1.98608 A28 1.92983 -0.00176 0.00013 -0.00713 -0.00699 1.92284 A29 1.88921 0.00059 0.00052 0.00323 0.00352 1.89273 A30 1.82412 -0.00061 -0.00275 -0.02440 -0.02685 1.79728 A31 1.75428 0.00122 -0.00059 0.01514 0.01384 1.76812 A32 1.79843 0.00105 -0.00180 0.01377 0.01190 1.81032 A33 1.88684 0.00062 -0.00101 0.00948 0.00838 1.89522 A34 2.04539 0.00072 0.00306 0.01563 0.01795 2.06334 D1 0.01150 0.00005 -0.00026 -0.00925 -0.00945 0.00205 D2 -3.13793 0.00006 -0.00067 -0.01294 -0.01353 3.13172 D3 -3.13441 0.00003 -0.00005 -0.00072 -0.00077 -3.13518 D4 -0.00066 0.00003 -0.00046 -0.00441 -0.00486 -0.00551 D5 0.00771 0.00002 -0.00043 0.00188 0.00144 0.00915 D6 -3.13919 -0.00013 -0.00044 0.00122 0.00073 -3.13846 D7 -3.12957 0.00005 -0.00064 -0.00662 -0.00724 -3.13681 D8 0.00672 -0.00011 -0.00065 -0.00729 -0.00795 -0.00123 D9 -0.01983 0.00001 0.00124 0.00842 0.00957 -0.01026 D10 3.12302 0.00019 -0.00076 -0.02036 -0.02093 3.10208 D11 3.12964 0.00000 0.00166 0.01214 0.01369 -3.13986 D12 -0.01070 0.00019 -0.00035 -0.01665 -0.01681 -0.02751 D13 0.00909 -0.00011 -0.00158 -0.00021 -0.00173 0.00735 D14 -3.04968 0.00018 -0.00123 -0.01953 -0.02081 -3.07050 D15 -3.13373 -0.00029 0.00030 0.02778 0.02819 -3.10554 D16 0.09069 -0.00001 0.00065 0.00846 0.00911 0.09980 D17 0.16987 0.00038 0.00213 0.05784 0.06000 0.22987 D18 2.28265 0.00188 0.00225 0.07477 0.07728 2.35993 D19 -1.87296 0.00004 0.00217 0.06366 0.06589 -1.80708 D20 -2.97048 0.00057 0.00019 0.02943 0.02955 -2.94093 D21 -0.85771 0.00207 0.00031 0.04635 0.04683 -0.81087 D22 1.26987 0.00023 0.00023 0.03525 0.03544 1.30531 D23 0.01009 0.00015 0.00088 -0.00724 -0.00631 0.00378 D24 -3.13151 0.00020 0.00110 -0.00232 -0.00117 -3.13268 D25 3.06497 -0.00025 0.00063 0.01390 0.01441 3.07938 D26 -0.07663 -0.00020 0.00085 0.01883 0.01956 -0.05708 D27 -1.15440 -0.00123 -0.00371 -0.06801 -0.07166 -1.22607 D28 0.96358 -0.00196 -0.00306 -0.05561 -0.05880 0.90477 D29 2.95955 -0.00109 -0.00645 -0.06640 -0.07299 2.88656 D30 2.07198 -0.00092 -0.00340 -0.08830 -0.09160 1.98038 D31 -2.09323 -0.00166 -0.00275 -0.07590 -0.07874 -2.17197 D32 -0.09725 -0.00078 -0.00613 -0.08669 -0.09292 -0.19018 D33 -0.01851 -0.00012 0.00012 0.00641 0.00645 -0.01205 D34 3.12840 0.00003 0.00013 0.00705 0.00714 3.13554 D35 3.12309 -0.00016 -0.00010 0.00148 0.00132 3.12442 D36 -0.01318 -0.00001 -0.00009 0.00213 0.00201 -0.01117 D37 0.56915 -0.00158 -0.00022 -0.04394 -0.04439 0.52476 D38 2.51623 -0.00022 -0.00212 -0.02493 -0.02714 2.48909 D39 2.72347 0.00041 0.00075 -0.01695 -0.01641 2.70706 D40 -1.61263 0.00177 -0.00115 0.00206 0.00084 -1.61179 D41 -1.55341 -0.00177 -0.00043 -0.05139 -0.05171 -1.60512 D42 0.39368 -0.00041 -0.00233 -0.03238 -0.03447 0.35921 D43 -1.18291 0.00043 0.00277 0.04475 0.04781 -1.13510 D44 0.96440 0.00021 0.00449 0.05856 0.06299 1.02740 D45 2.99366 -0.00027 0.00360 0.04562 0.04964 3.04330 D46 0.42020 -0.00103 -0.00048 -0.00357 -0.00408 0.41613 D47 -1.45755 -0.00285 0.00212 -0.02755 -0.02548 -1.48303 Item Value Threshold Converged? Maximum Force 0.007600 0.000450 NO RMS Force 0.001639 0.000300 NO Maximum Displacement 0.140488 0.001800 NO RMS Displacement 0.043178 0.001200 NO Predicted change in Energy=-1.036257D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.262773 -0.342408 1.056168 2 6 0 -6.052609 -0.728763 0.468356 3 6 0 -5.164478 0.241747 -0.017661 4 6 0 -5.507178 1.608277 0.079929 5 6 0 -6.719272 1.985001 0.665261 6 6 0 -7.594245 1.010853 1.160067 7 1 0 -3.767211 -1.222444 -0.815738 8 1 0 -7.946164 -1.101257 1.437458 9 1 0 -5.800116 -1.785167 0.400837 10 6 0 -3.850150 -0.140175 -0.601456 11 6 0 -4.577013 2.621468 -0.534058 12 1 0 -6.988527 3.038615 0.733607 13 1 0 -8.535397 1.309173 1.620619 14 1 0 -3.619548 2.721675 0.014022 15 16 0 -3.503276 0.772499 -2.162211 16 8 0 -4.331739 2.227044 -1.888027 17 8 0 -2.064851 1.035624 -2.098258 18 1 0 -3.033141 0.064947 0.124057 19 1 0 -5.023139 3.626543 -0.645284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399746 0.000000 3 C 2.428412 1.402455 0.000000 4 C 2.800058 2.431075 1.412222 0.000000 5 C 2.421783 2.801379 2.433659 1.397750 0.000000 6 C 1.397134 2.425154 2.807550 2.424761 1.399777 7 H 4.061705 2.667520 2.175578 3.441321 4.603881 8 H 1.090073 2.159505 3.414500 3.890131 3.409772 9 H 2.156473 1.088256 2.165077 3.421149 3.889592 10 C 3.799290 2.518285 1.487998 2.503420 3.788509 11 C 4.304264 3.795559 2.504966 1.506235 2.536283 12 H 3.407429 3.890943 3.422576 2.160453 1.089621 13 H 2.160068 3.412496 3.896980 3.410762 2.160500 14 H 4.873167 4.246378 2.921961 2.192520 3.251936 15 S 5.072948 3.958885 2.764125 3.121112 4.450549 16 O 4.884806 4.153400 2.851864 2.374317 3.504023 17 O 6.234402 5.059919 3.816649 4.113641 5.495633 18 H 4.350236 3.140972 2.143348 2.916277 4.191308 19 H 4.864511 4.611799 3.445392 2.198550 2.699825 6 7 8 9 10 6 C 0.000000 7 H 4.851558 0.000000 8 H 2.159121 4.749234 0.000000 9 H 3.407793 2.435039 2.479483 0.000000 10 C 4.294890 1.106392 4.675273 2.740977 0.000000 11 C 3.816783 3.938374 5.394140 4.667809 2.856492 12 H 2.158838 5.561832 4.307089 4.979149 4.662243 13 H 1.089435 5.922881 2.488156 4.306340 5.384214 14 H 4.476444 4.033161 5.946477 5.021566 2.936355 15 S 5.275450 2.421250 6.017295 4.287931 1.840992 16 O 4.627521 3.656155 5.933002 4.846944 2.736955 17 O 6.418060 3.105118 7.187308 5.306085 2.609638 18 H 4.771973 1.754837 5.217553 3.340012 1.111732 19 H 4.087996 5.011894 5.935822 5.566387 3.945375 11 12 13 14 15 11 C 0.000000 12 H 2.756155 0.000000 13 H 4.693991 2.484062 0.000000 14 H 1.107778 3.459519 5.361145 0.000000 15 S 2.687467 5.066362 6.318233 2.923833 0.000000 16 O 1.431419 3.819704 5.551921 2.090374 1.696240 17 O 3.357466 6.022792 7.468121 3.117945 1.463690 18 H 3.058178 4.985913 5.836318 2.722900 2.438991 19 H 1.105249 2.471791 4.779171 1.795421 3.571641 16 17 18 19 16 O 0.000000 17 O 2.569525 0.000000 18 H 3.226376 2.611222 0.000000 19 H 1.995254 4.192310 4.151739 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.980943 -0.936536 -0.199574 2 6 0 -1.709120 -1.494485 -0.025079 3 6 0 -0.603296 -0.665530 0.213390 4 6 0 -0.782296 0.734414 0.263250 5 6 0 -2.055284 1.283265 0.084452 6 6 0 -3.156144 0.448279 -0.139784 7 1 0 0.821454 -2.309552 0.192922 8 1 0 -3.837494 -1.586546 -0.378647 9 1 0 -1.585362 -2.574967 -0.064383 10 6 0 0.750098 -1.236213 0.451680 11 6 0 0.437230 1.602992 0.427783 12 1 0 -2.193269 2.363698 0.114425 13 1 0 -4.147493 0.879962 -0.273001 14 1 0 0.893079 1.527059 1.434563 15 16 0 2.047924 -0.339297 -0.497236 16 8 0 1.385812 1.220511 -0.573647 17 8 0 3.191970 -0.316341 0.415465 18 1 0 1.000834 -1.191895 1.533861 19 1 0 0.257740 2.670526 0.204781 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4183381 0.6926958 0.5718810 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2556889073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_PRODUCTOPTPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002111 0.001309 0.000603 Ang= -0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785835537390E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9977 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 0.001599604 -0.000892270 -0.000472940 2 6 -0.000845858 0.000556510 0.000780836 3 6 0.002718937 -0.000112080 -0.000125336 4 6 0.001243395 -0.000099838 -0.001028521 5 6 -0.000739788 -0.000329807 0.000532092 6 6 0.000583666 0.001296891 -0.000254979 7 1 -0.000792193 0.000915939 0.000121312 8 1 0.000333251 0.000245056 -0.000327429 9 1 0.000005311 0.000159827 -0.000282091 10 6 -0.002801697 0.000074687 0.000834450 11 6 -0.001635949 -0.001042975 0.001204441 12 1 0.000089272 -0.000113888 0.000052013 13 1 0.000479715 -0.000064299 -0.000230781 14 1 -0.000725802 -0.000634914 -0.000077357 15 16 -0.002134161 0.003514027 -0.000375276 16 8 0.003374240 -0.003928422 -0.000926628 17 8 0.000654640 -0.000390991 0.000165844 18 1 -0.000073613 -0.000251774 0.000262154 19 1 -0.001332967 0.001098319 0.000148196 ------------------------------------------------------------------- Cartesian Forces: Max 0.003928422 RMS 0.001211241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003601034 RMS 0.000758668 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.09D-03 DEPred=-1.04D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-01 DXNew= 1.4270D+00 8.5452D-01 Trust test= 1.05D+00 RLast= 2.85D-01 DXMaxT set to 8.55D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00678 0.01066 0.01324 0.01650 0.01939 Eigenvalues --- 0.01954 0.01972 0.01989 0.02073 0.02088 Eigenvalues --- 0.02096 0.04217 0.06332 0.06773 0.06778 Eigenvalues --- 0.07062 0.09811 0.11171 0.11349 0.11812 Eigenvalues --- 0.15415 0.15991 0.16000 0.16000 0.16026 Eigenvalues --- 0.19399 0.21358 0.22000 0.22666 0.23281 Eigenvalues --- 0.24776 0.25613 0.28274 0.33535 0.34948 Eigenvalues --- 0.36971 0.37176 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37330 0.37439 0.39217 0.41251 Eigenvalues --- 0.41662 0.44401 0.45634 0.48501 0.55480 Eigenvalues --- 0.87761 RFO step: Lambda=-4.64708953D-04 EMin= 6.77672431D-03 Quartic linear search produced a step of 0.21466. Iteration 1 RMS(Cart)= 0.03050241 RMS(Int)= 0.00055524 Iteration 2 RMS(Cart)= 0.00066982 RMS(Int)= 0.00015650 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00015650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64514 -0.00191 0.00029 -0.00512 -0.00480 2.64034 R2 2.64020 0.00044 0.00057 0.00073 0.00135 2.64155 R3 2.05994 -0.00049 0.00063 -0.00115 -0.00052 2.05942 R4 2.65026 -0.00101 0.00179 -0.00226 -0.00050 2.64976 R5 2.05651 -0.00014 0.00071 -0.00008 0.00063 2.05713 R6 2.66871 -0.00117 0.00066 -0.00373 -0.00318 2.66553 R7 2.81191 -0.00360 0.00428 -0.01559 -0.01130 2.80061 R8 2.64136 -0.00038 0.00151 -0.00061 0.00087 2.64224 R9 2.84637 -0.00247 0.00117 -0.00999 -0.00888 2.83749 R10 2.64520 -0.00153 -0.00003 -0.00397 -0.00397 2.64123 R11 2.05908 -0.00013 0.00088 -0.00001 0.00088 2.05996 R12 2.05873 -0.00053 0.00058 -0.00129 -0.00071 2.05802 R13 2.09078 -0.00098 0.00106 -0.00291 -0.00186 2.08892 R14 3.47897 0.00049 0.00253 0.00048 0.00306 3.48203 R15 2.10087 0.00007 0.00154 0.00056 0.00210 2.10297 R16 2.09340 -0.00072 0.00032 -0.00232 -0.00200 2.09140 R17 2.70499 0.00117 0.00150 0.00250 0.00398 2.70897 R18 2.08862 0.00152 0.00225 0.00532 0.00757 2.09619 R19 3.20543 -0.00343 -0.00491 -0.01529 -0.02017 3.18526 R20 2.76597 0.00058 0.00043 0.00081 0.00123 2.76721 A1 2.09867 0.00017 -0.00025 0.00001 -0.00024 2.09843 A2 2.09065 -0.00022 -0.00036 -0.00113 -0.00149 2.08916 A3 2.09386 0.00005 0.00061 0.00113 0.00173 2.09559 A4 2.09673 -0.00015 0.00156 0.00075 0.00222 2.09895 A5 2.08815 0.00025 -0.00096 0.00094 0.00002 2.08817 A6 2.09824 -0.00009 -0.00061 -0.00166 -0.00222 2.09602 A7 2.08518 0.00014 -0.00174 -0.00050 -0.00218 2.08299 A8 2.11496 -0.00064 -0.00082 -0.00761 -0.00811 2.10685 A9 2.08268 0.00050 0.00249 0.00817 0.01017 2.09285 A10 2.09460 0.00031 0.00012 0.00060 0.00077 2.09536 A11 2.06335 -0.00017 0.00217 0.00707 0.00861 2.07196 A12 2.12342 -0.00013 -0.00201 -0.00662 -0.00832 2.11510 A13 2.09730 -0.00050 0.00103 -0.00046 0.00049 2.09779 A14 2.09575 0.00022 -0.00008 0.00006 0.00001 2.09576 A15 2.09013 0.00028 -0.00094 0.00042 -0.00049 2.08964 A16 2.09380 0.00003 -0.00068 -0.00047 -0.00114 2.09267 A17 2.09628 0.00007 0.00093 0.00104 0.00196 2.09824 A18 2.09309 -0.00010 -0.00025 -0.00058 -0.00083 2.09226 A19 1.97499 -0.00063 0.00375 -0.00794 -0.00407 1.97092 A20 1.95174 0.00071 0.00274 0.01099 0.01337 1.96511 A21 1.92381 -0.00033 0.00232 -0.00084 0.00152 1.92533 A22 1.88244 0.00010 -0.00076 -0.00270 -0.00335 1.87909 A23 1.82532 0.00022 -0.00408 -0.00111 -0.00529 1.82003 A24 1.90003 -0.00008 -0.00463 0.00098 -0.00368 1.89635 A25 1.97460 -0.00095 -0.00026 -0.00873 -0.00895 1.96565 A26 1.88183 0.00049 0.00695 0.01287 0.01926 1.90109 A27 1.98608 -0.00036 -0.00066 -0.00646 -0.00689 1.97919 A28 1.92284 -0.00038 -0.00150 -0.00386 -0.00521 1.91762 A29 1.89273 0.00060 0.00076 0.00561 0.00626 1.89899 A30 1.79728 0.00073 -0.00576 0.00149 -0.00402 1.79326 A31 1.76812 -0.00070 0.00297 0.00331 0.00572 1.77385 A32 1.81032 -0.00062 0.00255 -0.00353 -0.00101 1.80931 A33 1.89522 0.00086 0.00180 0.00613 0.00803 1.90325 A34 2.06334 0.00078 0.00385 0.01172 0.01502 2.07836 D1 0.00205 0.00008 -0.00203 0.00048 -0.00151 0.00054 D2 3.13172 0.00019 -0.00291 0.00361 0.00071 3.13243 D3 -3.13518 -0.00005 -0.00017 -0.00273 -0.00288 -3.13806 D4 -0.00551 0.00006 -0.00104 0.00039 -0.00066 -0.00617 D5 0.00915 0.00002 0.00031 0.00335 0.00367 0.01283 D6 -3.13846 -0.00003 0.00016 0.00128 0.00141 -3.13704 D7 -3.13681 0.00015 -0.00155 0.00657 0.00504 -3.13177 D8 -0.00123 0.00010 -0.00171 0.00450 0.00278 0.00155 D9 -0.01026 -0.00011 0.00206 -0.00693 -0.00494 -0.01520 D10 3.10208 0.00015 -0.00449 -0.00472 -0.00920 3.09288 D11 -3.13986 -0.00022 0.00294 -0.01010 -0.00719 3.13614 D12 -0.02751 0.00004 -0.00361 -0.00788 -0.01145 -0.03896 D13 0.00735 0.00005 -0.00037 0.00962 0.00928 0.01664 D14 -3.07050 -0.00002 -0.00447 -0.00847 -0.01302 -3.08351 D15 -3.10554 -0.00019 0.00605 0.00772 0.01382 -3.09172 D16 0.09980 -0.00026 0.00196 -0.01037 -0.00849 0.09131 D17 0.22987 -0.00005 0.01288 0.03085 0.04379 0.27366 D18 2.35993 0.00015 0.01659 0.02972 0.04647 2.40639 D19 -1.80708 0.00029 0.01414 0.03780 0.05196 -1.75512 D20 -2.94093 0.00020 0.00634 0.03292 0.03930 -2.90163 D21 -0.81087 0.00040 0.01005 0.03179 0.04198 -0.76889 D22 1.30531 0.00054 0.00761 0.03986 0.04747 1.35277 D23 0.00378 0.00005 -0.00136 -0.00587 -0.00721 -0.00343 D24 -3.13268 -0.00006 -0.00025 -0.00916 -0.00936 3.14115 D25 3.07938 0.00013 0.00309 0.01338 0.01630 3.09568 D26 -0.05708 0.00002 0.00420 0.01010 0.01414 -0.04293 D27 -1.22607 -0.00017 -0.01538 -0.02205 -0.03737 -1.26344 D28 0.90477 -0.00092 -0.01262 -0.02351 -0.03625 0.86852 D29 2.88656 0.00009 -0.01567 -0.01720 -0.03300 2.85356 D30 1.98038 -0.00026 -0.01966 -0.04075 -0.06029 1.92008 D31 -2.17197 -0.00101 -0.01690 -0.04220 -0.05918 -2.23114 D32 -0.19018 0.00000 -0.01995 -0.03590 -0.05592 -0.24610 D33 -0.01205 -0.00008 0.00139 -0.00063 0.00071 -0.01135 D34 3.13554 -0.00003 0.00153 0.00143 0.00295 3.13849 D35 3.12442 0.00002 0.00028 0.00265 0.00286 3.12728 D36 -0.01117 0.00008 0.00043 0.00470 0.00510 -0.00607 D37 0.52476 -0.00032 -0.00953 -0.02082 -0.03048 0.49428 D38 2.48909 0.00017 -0.00583 -0.01419 -0.02014 2.46895 D39 2.70706 -0.00057 -0.00352 -0.02543 -0.02902 2.67804 D40 -1.61179 -0.00009 0.00018 -0.01880 -0.01868 -1.63048 D41 -1.60512 -0.00031 -0.01110 -0.02762 -0.03866 -1.64377 D42 0.35921 0.00018 -0.00740 -0.02099 -0.02832 0.33089 D43 -1.13510 0.00094 0.01026 0.03139 0.04186 -1.09325 D44 1.02740 -0.00016 0.01352 0.02660 0.04010 1.06750 D45 3.04330 0.00075 0.01066 0.03215 0.04299 3.08629 D46 0.41613 -0.00058 -0.00088 -0.00832 -0.00935 0.40678 D47 -1.48303 0.00012 -0.00547 -0.00782 -0.01336 -1.49639 Item Value Threshold Converged? Maximum Force 0.003601 0.000450 NO RMS Force 0.000759 0.000300 NO Maximum Displacement 0.104243 0.001800 NO RMS Displacement 0.030494 0.001200 NO Predicted change in Energy=-2.621121D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.251947 -0.340287 1.068051 2 6 0 -6.050831 -0.725248 0.466961 3 6 0 -5.168695 0.243223 -0.033086 4 6 0 -5.514675 1.607478 0.060321 5 6 0 -6.717619 1.985058 0.664767 6 6 0 -7.583364 1.013509 1.174748 7 1 0 -3.807960 -1.227632 -0.857450 8 1 0 -7.929283 -1.100516 1.456548 9 1 0 -5.798340 -1.781810 0.396627 10 6 0 -3.864603 -0.150178 -0.617003 11 6 0 -4.595744 2.627981 -0.546927 12 1 0 -6.985169 3.039291 0.737525 13 1 0 -8.517660 1.313544 1.647102 14 1 0 -3.660923 2.756688 0.031323 15 16 0 -3.464807 0.787066 -2.152242 16 8 0 -4.287368 2.234843 -1.890559 17 8 0 -2.024679 1.029401 -2.044509 18 1 0 -3.046966 0.009784 0.120765 19 1 0 -5.070195 3.621059 -0.685274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397205 0.000000 3 C 2.427534 1.402193 0.000000 4 C 2.797753 2.427844 1.410538 0.000000 5 C 2.419788 2.798122 2.433136 1.398211 0.000000 6 C 1.397850 2.423405 2.807637 2.423679 1.397677 7 H 4.044253 2.652721 2.166701 3.434098 4.593979 8 H 1.089799 2.156082 3.412548 3.887545 3.408198 9 H 2.154477 1.088587 2.163761 3.417724 3.886678 10 C 3.788093 2.507046 1.482020 2.504169 3.787066 11 C 4.298161 3.793335 2.505869 1.501537 2.526639 12 H 3.406166 3.888180 3.422194 2.161260 1.090085 13 H 2.161594 3.410960 3.896688 3.409133 2.157790 14 H 4.854020 4.245623 2.931728 2.181266 3.215595 15 S 5.097415 3.979301 2.773054 3.125775 4.466711 16 O 4.916645 4.174905 2.862428 2.388682 3.535280 17 O 6.236057 5.059266 3.814281 4.116377 5.502467 18 H 4.324554 3.111805 2.140070 2.940386 4.203729 19 H 4.850408 4.602138 3.441632 2.192712 2.685725 6 7 8 9 10 6 C 0.000000 7 H 4.837997 0.000000 8 H 2.160595 4.728219 0.000000 9 H 3.406697 2.416907 2.475583 0.000000 10 C 4.288791 1.105410 4.660942 2.725621 0.000000 11 C 3.807434 3.947503 5.387772 4.667203 2.873612 12 H 2.157034 5.553849 4.306547 4.976724 4.663195 13 H 1.089059 5.908607 2.492025 4.305764 5.377694 14 H 4.442030 4.084892 5.926903 5.029906 2.985244 15 S 5.299307 2.419349 6.043003 4.305954 1.842613 16 O 4.663834 3.644980 5.965843 4.862896 2.736604 17 O 6.423616 3.111816 7.187371 5.301186 2.610460 18 H 4.764163 1.751347 5.182095 3.294840 1.112843 19 H 4.071243 5.013252 5.920731 5.558030 3.959842 11 12 13 14 15 11 C 0.000000 12 H 2.743782 0.000000 13 H 4.682193 2.480738 0.000000 14 H 1.106719 3.410160 5.318016 0.000000 15 S 2.691658 5.080966 6.343778 2.947172 0.000000 16 O 1.433527 3.851245 5.590993 2.087674 1.685569 17 O 3.377660 6.032067 7.474459 3.157513 1.464343 18 H 3.114399 5.006770 5.827348 2.816100 2.438302 19 H 1.109256 2.455592 4.759161 1.801859 3.572224 16 17 18 19 16 O 0.000000 17 O 2.568376 0.000000 18 H 3.245752 2.602518 0.000000 19 H 1.996779 4.223669 4.217163 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.987508 -0.937656 -0.184228 2 6 0 -1.714118 -1.492464 -0.033064 3 6 0 -0.604376 -0.664527 0.188604 4 6 0 -0.784041 0.733619 0.238844 5 6 0 -2.061688 1.281328 0.088422 6 6 0 -3.164412 0.447285 -0.116208 7 1 0 0.806051 -2.307559 0.112861 8 1 0 -3.844126 -1.589910 -0.352848 9 1 0 -1.588568 -2.572803 -0.079188 10 6 0 0.740778 -1.245263 0.411518 11 6 0 0.423769 1.610792 0.401249 12 1 0 -2.201017 2.361762 0.127603 13 1 0 -4.157662 0.879250 -0.229833 14 1 0 0.851367 1.561992 1.420860 15 16 0 2.064561 -0.329887 -0.485649 16 8 0 1.412928 1.222797 -0.561054 17 8 0 3.185992 -0.332327 0.455992 18 1 0 0.984467 -1.249921 1.497342 19 1 0 0.234728 2.672939 0.143264 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4253481 0.6900050 0.5687319 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1438331817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_PRODUCTOPTPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001468 0.001058 0.000123 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788828352890E-01 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 0.9977 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 0.000093945 -0.000670923 0.000116092 2 6 -0.000863727 -0.001178601 0.000524164 3 6 0.000560521 0.001081663 0.000371047 4 6 0.000684477 -0.000744634 -0.000420451 5 6 -0.000983576 0.000577783 0.000371234 6 6 -0.000307169 0.000584305 -0.000055507 7 1 -0.000485652 0.000068599 -0.000345370 8 1 0.000036523 0.000315861 -0.000039101 9 1 0.000003286 0.000068908 -0.000108750 10 6 0.001313590 -0.000018897 -0.000600206 11 6 -0.000162388 0.001376956 -0.000767132 12 1 0.000123416 -0.000229841 -0.000108625 13 1 0.000265289 -0.000268638 -0.000008702 14 1 0.000149555 -0.000114179 -0.000116537 15 16 -0.000476399 0.001136108 -0.000399241 16 8 0.000404921 -0.001482757 0.001012741 17 8 -0.000012524 -0.000448465 0.000371469 18 1 -0.000290745 0.000128559 0.000167278 19 1 -0.000053344 -0.000181808 0.000035596 ------------------------------------------------------------------- Cartesian Forces: Max 0.001482757 RMS 0.000569705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001364789 RMS 0.000288419 Search for a local minimum. Step number 5 out of a maximum of 111 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 DE= -2.99D-04 DEPred=-2.62D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 1.4371D+00 6.0354D-01 Trust test= 1.14D+00 RLast= 2.01D-01 DXMaxT set to 8.55D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00535 0.01102 0.01321 0.01631 0.01864 Eigenvalues --- 0.01943 0.01966 0.01974 0.02073 0.02087 Eigenvalues --- 0.02096 0.04149 0.06269 0.06571 0.06816 Eigenvalues --- 0.07021 0.09939 0.11424 0.11495 0.11909 Eigenvalues --- 0.15334 0.15998 0.16000 0.16006 0.16193 Eigenvalues --- 0.19545 0.21337 0.22002 0.22879 0.23209 Eigenvalues --- 0.24794 0.26013 0.28310 0.33897 0.34714 Eigenvalues --- 0.36852 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37279 0.37441 0.37518 0.39721 0.41255 Eigenvalues --- 0.41691 0.44196 0.45677 0.49429 0.56238 Eigenvalues --- 0.87803 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.04752992D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19665 -0.19665 Iteration 1 RMS(Cart)= 0.01374154 RMS(Int)= 0.00011602 Iteration 2 RMS(Cart)= 0.00013395 RMS(Int)= 0.00004413 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64034 -0.00002 -0.00094 0.00026 -0.00067 2.63966 R2 2.64155 0.00044 0.00027 0.00101 0.00130 2.64286 R3 2.05942 -0.00026 -0.00010 -0.00051 -0.00061 2.05881 R4 2.64976 0.00136 -0.00010 0.00413 0.00402 2.65378 R5 2.05713 -0.00006 0.00012 0.00006 0.00019 2.05732 R6 2.66553 -0.00008 -0.00063 0.00005 -0.00061 2.66492 R7 2.80061 0.00045 -0.00222 0.00319 0.00096 2.80157 R8 2.64224 0.00088 0.00017 0.00265 0.00281 2.64505 R9 2.83749 0.00042 -0.00175 0.00247 0.00072 2.83821 R10 2.64123 0.00007 -0.00078 0.00032 -0.00045 2.64078 R11 2.05996 -0.00026 0.00017 -0.00054 -0.00037 2.05959 R12 2.05802 -0.00031 -0.00014 -0.00068 -0.00082 2.05721 R13 2.08892 -0.00002 -0.00036 0.00033 -0.00003 2.08889 R14 3.48203 -0.00033 0.00060 -0.00141 -0.00081 3.48122 R15 2.10297 -0.00008 0.00041 0.00007 0.00048 2.10345 R16 2.09140 0.00005 -0.00039 0.00033 -0.00007 2.09133 R17 2.70897 -0.00051 0.00078 -0.00243 -0.00163 2.70734 R18 2.09619 -0.00014 0.00149 -0.00020 0.00129 2.09748 R19 3.18526 -0.00081 -0.00397 -0.00477 -0.00871 3.17655 R20 2.76721 -0.00006 0.00024 -0.00005 0.00019 2.76740 A1 2.09843 0.00007 -0.00005 -0.00014 -0.00018 2.09825 A2 2.08916 0.00016 -0.00029 0.00148 0.00119 2.09035 A3 2.09559 -0.00023 0.00034 -0.00134 -0.00100 2.09459 A4 2.09895 -0.00019 0.00044 0.00003 0.00044 2.09939 A5 2.08817 0.00016 0.00000 0.00045 0.00047 2.08864 A6 2.09602 0.00002 -0.00044 -0.00048 -0.00090 2.09512 A7 2.08299 0.00005 -0.00043 -0.00019 -0.00059 2.08240 A8 2.10685 -0.00003 -0.00159 -0.00178 -0.00326 2.10359 A9 2.09285 -0.00001 0.00200 0.00212 0.00397 2.09682 A10 2.09536 -0.00004 0.00015 -0.00049 -0.00033 2.09504 A11 2.07196 0.00001 0.00169 0.00270 0.00423 2.07619 A12 2.11510 0.00002 -0.00164 -0.00224 -0.00378 2.11132 A13 2.09779 -0.00008 0.00010 0.00040 0.00047 2.09826 A14 2.09576 -0.00006 0.00000 -0.00089 -0.00087 2.09489 A15 2.08964 0.00014 -0.00010 0.00049 0.00040 2.09004 A16 2.09267 0.00019 -0.00022 0.00038 0.00016 2.09282 A17 2.09824 -0.00030 0.00039 -0.00159 -0.00121 2.09702 A18 2.09226 0.00011 -0.00016 0.00123 0.00106 2.09332 A19 1.97092 -0.00025 -0.00080 -0.00227 -0.00301 1.96791 A20 1.96511 0.00007 0.00263 0.00351 0.00602 1.97113 A21 1.92533 -0.00016 0.00030 -0.00189 -0.00158 1.92376 A22 1.87909 -0.00002 -0.00066 -0.00334 -0.00393 1.87517 A23 1.82003 0.00029 -0.00104 0.00317 0.00211 1.82215 A24 1.89635 0.00011 -0.00072 0.00082 0.00010 1.89645 A25 1.96565 0.00006 -0.00176 0.00096 -0.00078 1.96487 A26 1.90109 -0.00027 0.00379 0.00007 0.00372 1.90481 A27 1.97919 0.00004 -0.00136 0.00033 -0.00098 1.97821 A28 1.91762 -0.00026 -0.00103 -0.00338 -0.00436 1.91326 A29 1.89899 0.00008 0.00123 0.00236 0.00357 1.90256 A30 1.79326 0.00036 -0.00079 -0.00068 -0.00141 1.79185 A31 1.77385 -0.00022 0.00113 0.00081 0.00177 1.77561 A32 1.80931 -0.00067 -0.00020 -0.00478 -0.00498 1.80433 A33 1.90325 0.00042 0.00158 0.00401 0.00564 1.90890 A34 2.07836 0.00086 0.00295 0.00567 0.00851 2.08687 D1 0.00054 0.00010 -0.00030 0.00388 0.00359 0.00413 D2 3.13243 0.00014 0.00014 0.00417 0.00431 3.13674 D3 -3.13806 0.00003 -0.00057 0.00179 0.00122 -3.13684 D4 -0.00617 0.00006 -0.00013 0.00208 0.00194 -0.00423 D5 0.01283 -0.00004 0.00072 -0.00180 -0.00107 0.01175 D6 -3.13704 -0.00001 0.00028 0.00054 0.00081 -3.13623 D7 -3.13177 0.00003 0.00099 0.00031 0.00130 -3.13046 D8 0.00155 0.00006 0.00055 0.00265 0.00319 0.00474 D9 -0.01520 -0.00006 -0.00097 -0.00266 -0.00364 -0.01885 D10 3.09288 0.00017 -0.00181 0.00225 0.00042 3.09331 D11 3.13614 -0.00010 -0.00141 -0.00295 -0.00437 3.13177 D12 -0.03896 0.00014 -0.00225 0.00196 -0.00030 -0.03927 D13 0.01664 -0.00004 0.00183 -0.00063 0.00121 0.01785 D14 -3.08351 0.00004 -0.00256 0.00030 -0.00227 -3.08578 D15 -3.09172 -0.00027 0.00272 -0.00542 -0.00270 -3.09442 D16 0.09131 -0.00019 -0.00167 -0.00449 -0.00618 0.08514 D17 0.27366 0.00014 0.00861 0.01288 0.02152 0.29518 D18 2.40639 -0.00003 0.00914 0.00943 0.01861 2.42500 D19 -1.75512 0.00004 0.01022 0.01156 0.02177 -1.73335 D20 -2.90163 0.00038 0.00773 0.01777 0.02553 -2.87610 D21 -0.76889 0.00021 0.00825 0.01432 0.02262 -0.74627 D22 1.35277 0.00028 0.00933 0.01645 0.02578 1.37856 D23 -0.00343 0.00010 -0.00142 0.00269 0.00127 -0.00216 D24 3.14115 0.00006 -0.00184 0.00199 0.00016 3.14131 D25 3.09568 0.00001 0.00321 0.00186 0.00501 3.10069 D26 -0.04293 -0.00003 0.00278 0.00116 0.00390 -0.03903 D27 -1.26344 0.00001 -0.00735 -0.00412 -0.01145 -1.27489 D28 0.86852 -0.00047 -0.00713 -0.00773 -0.01489 0.85363 D29 2.85356 -0.00017 -0.00649 -0.00834 -0.01486 2.83870 D30 1.92008 0.00010 -0.01186 -0.00322 -0.01505 1.90504 D31 -2.23114 -0.00038 -0.01164 -0.00684 -0.01849 -2.24963 D32 -0.24610 -0.00009 -0.01100 -0.00744 -0.01846 -0.26456 D33 -0.01135 -0.00006 0.00014 -0.00149 -0.00136 -0.01271 D34 3.13849 -0.00009 0.00058 -0.00381 -0.00323 3.13526 D35 3.12728 -0.00002 0.00056 -0.00080 -0.00026 3.12702 D36 -0.00607 -0.00005 0.00100 -0.00312 -0.00213 -0.00820 D37 0.49428 0.00004 -0.00599 -0.01291 -0.01894 0.47534 D38 2.46895 0.00020 -0.00396 -0.00986 -0.01386 2.45509 D39 2.67804 -0.00025 -0.00571 -0.01586 -0.02158 2.65646 D40 -1.63048 -0.00010 -0.00367 -0.01281 -0.01651 -1.64698 D41 -1.64377 0.00013 -0.00760 -0.01344 -0.02103 -1.66480 D42 0.33089 0.00028 -0.00557 -0.01039 -0.01595 0.31494 D43 -1.09325 0.00022 0.00823 0.00385 0.01213 -1.08112 D44 1.06750 -0.00006 0.00789 0.00288 0.01076 1.07826 D45 3.08629 0.00010 0.00845 0.00379 0.01228 3.09857 D46 0.40678 -0.00001 -0.00184 0.00638 0.00448 0.41126 D47 -1.49639 0.00069 -0.00263 0.00998 0.00733 -1.48905 Item Value Threshold Converged? Maximum Force 0.001365 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.057017 0.001800 NO RMS Displacement 0.013736 0.001200 NO Predicted change in Energy=-4.212513D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.248146 -0.340232 1.075472 2 6 0 -6.050253 -0.725272 0.468854 3 6 0 -5.168536 0.244099 -0.036124 4 6 0 -5.515899 1.607809 0.055191 5 6 0 -6.718677 1.985226 0.663504 6 6 0 -7.580706 1.014163 1.180016 7 1 0 -3.827589 -1.228965 -0.884252 8 1 0 -7.923906 -1.099165 1.468317 9 1 0 -5.798191 -1.781891 0.396338 10 6 0 -3.868231 -0.154954 -0.625912 11 6 0 -4.601747 2.633265 -0.551870 12 1 0 -6.986873 3.039230 0.734238 13 1 0 -8.512228 1.313193 1.657462 14 1 0 -3.672857 2.773821 0.033074 15 16 0 -3.448159 0.795108 -2.147280 16 8 0 -4.273067 2.236742 -1.888758 17 8 0 -2.008578 1.028613 -2.014337 18 1 0 -3.050562 -0.017726 0.116766 19 1 0 -5.086624 3.620188 -0.703009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396850 0.000000 3 C 2.429376 1.404318 0.000000 4 C 2.799377 2.428974 1.410214 0.000000 5 C 2.420291 2.798478 2.433914 1.399701 0.000000 6 C 1.398539 2.423566 2.809014 2.425093 1.397442 7 H 4.041111 2.650441 2.165035 3.432234 4.591836 8 H 1.089476 2.156223 3.414640 3.888847 3.407898 9 H 2.154524 1.088686 2.165208 3.418498 3.887138 10 C 3.788517 2.506989 1.482527 2.507199 3.790515 11 C 4.300390 3.797344 2.509055 1.501919 2.525566 12 H 3.406679 3.888336 3.422362 2.161905 1.089888 13 H 2.161118 3.410198 3.897624 3.410581 2.157871 14 H 4.854545 4.252713 2.939615 2.181027 3.208791 15 S 5.110286 3.990815 2.778540 3.128404 4.473608 16 O 4.927326 4.182135 2.864392 2.391469 3.543770 17 O 6.234880 5.057419 3.809741 4.113358 5.501906 18 H 4.317735 3.102053 2.139566 2.953649 4.214950 19 H 4.849752 4.602702 3.442298 2.192901 2.684037 6 7 8 9 10 6 C 0.000000 7 H 4.835154 0.000000 8 H 2.160338 4.725595 0.000000 9 H 3.407261 2.414314 2.476675 0.000000 10 C 4.290767 1.105391 4.661097 2.723355 0.000000 11 C 3.807246 3.953052 5.389706 4.671635 2.884042 12 H 2.156908 5.551402 4.306183 4.976981 4.666770 13 H 1.088626 5.904975 2.490255 4.305343 5.379216 14 H 4.436570 4.109468 5.927171 5.040190 3.008348 15 S 5.310069 2.415797 6.057485 4.316661 1.842183 16 O 4.674671 3.635740 5.977194 4.867964 2.734755 17 O 6.422827 3.111680 7.186614 5.298250 2.605162 18 H 4.766288 1.752971 5.171623 3.277179 1.113097 19 H 4.069102 5.013212 5.919216 5.558538 3.967634 11 12 13 14 15 11 C 0.000000 12 H 2.740020 0.000000 13 H 4.681411 2.481583 0.000000 14 H 1.106685 3.397760 5.309575 0.000000 15 S 2.693496 5.085442 6.355255 2.952921 0.000000 16 O 1.432665 3.858605 5.603491 2.083781 1.680957 17 O 3.382047 6.031638 7.473992 3.163458 1.464443 18 H 3.143406 5.022031 5.828798 2.861292 2.438173 19 H 1.109939 2.452374 4.756975 1.804685 3.570933 16 17 18 19 16 O 0.000000 17 O 2.569680 0.000000 18 H 3.255652 2.592712 0.000000 19 H 1.995444 4.232045 4.248764 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.991973 -0.937959 -0.176152 2 6 0 -1.717762 -1.492754 -0.035523 3 6 0 -0.604618 -0.664430 0.181039 4 6 0 -0.783726 0.733435 0.232013 5 6 0 -2.063715 1.281464 0.089001 6 6 0 -3.167923 0.447753 -0.107197 7 1 0 0.802829 -2.305656 0.067695 8 1 0 -3.850297 -1.588784 -0.339449 9 1 0 -1.591706 -2.572930 -0.086180 10 6 0 0.740639 -1.250702 0.391878 11 6 0 0.421321 1.615607 0.391367 12 1 0 -2.202013 2.361814 0.128686 13 1 0 -4.162169 0.878574 -0.211962 14 1 0 0.844019 1.577005 1.413417 15 16 0 2.072199 -0.325139 -0.482146 16 8 0 1.420083 1.222337 -0.557497 17 8 0 3.179770 -0.339405 0.475808 18 1 0 0.981543 -1.280246 1.478192 19 1 0 0.230326 2.674496 0.118897 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4246766 0.6888914 0.5674371 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0496855677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_PRODUCTOPTPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000707 0.000323 0.000121 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789352338364E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 0.9977 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 0.000395641 -0.000357998 -0.000296100 2 6 -0.000220874 -0.000156670 0.000214965 3 6 -0.000380887 0.000647847 0.000283328 4 6 0.000247730 -0.000768400 -0.000093243 5 6 -0.000440282 -0.000052196 0.000213636 6 6 0.000236382 0.000564398 -0.000161775 7 1 -0.000335929 -0.000103839 -0.000169137 8 1 0.000024674 0.000162427 0.000030263 9 1 0.000039025 0.000197392 -0.000020689 10 6 0.000640819 -0.000057040 -0.000203669 11 6 -0.000056419 0.000932532 -0.000318822 12 1 0.000091664 -0.000187436 -0.000103059 13 1 0.000075457 -0.000129100 -0.000011765 14 1 0.000059790 0.000055479 0.000173466 15 16 0.000107498 0.000234002 -0.000050513 16 8 -0.000433543 -0.000565168 0.000159038 17 8 0.000091065 -0.000165058 0.000119550 18 1 -0.000311986 0.000155844 0.000021695 19 1 0.000170176 -0.000407015 0.000212831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000932532 RMS 0.000302560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000563660 RMS 0.000150882 Search for a local minimum. Step number 6 out of a maximum of 111 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 DE= -5.24D-05 DEPred=-4.21D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 8.77D-02 DXNew= 1.4371D+00 2.6302D-01 Trust test= 1.24D+00 RLast= 8.77D-02 DXMaxT set to 8.55D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00392 0.01105 0.01349 0.01661 0.01899 Eigenvalues --- 0.01951 0.01969 0.01977 0.02073 0.02092 Eigenvalues --- 0.02111 0.04124 0.06139 0.06489 0.06864 Eigenvalues --- 0.07177 0.09960 0.11375 0.11533 0.11911 Eigenvalues --- 0.14140 0.15983 0.16001 0.16002 0.16021 Eigenvalues --- 0.19330 0.21353 0.22002 0.22992 0.23153 Eigenvalues --- 0.24726 0.25963 0.28321 0.33892 0.35461 Eigenvalues --- 0.36643 0.37229 0.37230 0.37230 0.37238 Eigenvalues --- 0.37288 0.37452 0.38092 0.39769 0.41262 Eigenvalues --- 0.41810 0.43955 0.45737 0.50049 0.58467 Eigenvalues --- 0.87777 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-5.62029432D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29465 -0.25927 -0.03538 Iteration 1 RMS(Cart)= 0.00850660 RMS(Int)= 0.00004720 Iteration 2 RMS(Cart)= 0.00005290 RMS(Int)= 0.00002230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63966 -0.00047 -0.00037 -0.00121 -0.00157 2.63809 R2 2.64286 0.00013 0.00043 0.00035 0.00079 2.64364 R3 2.05881 -0.00012 -0.00020 -0.00035 -0.00054 2.05827 R4 2.65378 -0.00013 0.00117 -0.00048 0.00068 2.65446 R5 2.05732 -0.00018 0.00008 -0.00060 -0.00053 2.05679 R6 2.66492 -0.00056 -0.00029 -0.00130 -0.00162 2.66330 R7 2.80157 0.00004 -0.00012 0.00096 0.00083 2.80240 R8 2.64505 0.00000 0.00086 -0.00006 0.00079 2.64584 R9 2.83821 0.00007 -0.00010 0.00036 0.00027 2.83848 R10 2.64078 -0.00049 -0.00027 -0.00133 -0.00160 2.63918 R11 2.05959 -0.00021 -0.00008 -0.00065 -0.00072 2.05887 R12 2.05721 -0.00011 -0.00027 -0.00029 -0.00056 2.05665 R13 2.08889 0.00013 -0.00008 0.00039 0.00031 2.08920 R14 3.48122 -0.00019 -0.00013 -0.00073 -0.00087 3.48036 R15 2.10345 -0.00020 0.00022 -0.00068 -0.00047 2.10298 R16 2.09133 0.00015 -0.00009 0.00037 0.00028 2.09162 R17 2.70734 0.00001 -0.00034 0.00002 -0.00030 2.70704 R18 2.09748 -0.00047 0.00065 -0.00153 -0.00088 2.09660 R19 3.17655 0.00000 -0.00328 -0.00036 -0.00363 3.17292 R20 2.76740 0.00007 0.00010 0.00016 0.00026 2.76765 A1 2.09825 0.00001 -0.00006 0.00009 0.00003 2.09828 A2 2.09035 0.00011 0.00030 0.00070 0.00099 2.09134 A3 2.09459 -0.00012 -0.00023 -0.00079 -0.00102 2.09357 A4 2.09939 -0.00011 0.00021 -0.00032 -0.00013 2.09926 A5 2.08864 0.00015 0.00014 0.00083 0.00097 2.08961 A6 2.09512 -0.00004 -0.00034 -0.00050 -0.00084 2.09428 A7 2.08240 0.00015 -0.00025 0.00040 0.00016 2.08257 A8 2.10359 -0.00023 -0.00125 -0.00155 -0.00274 2.10085 A9 2.09682 0.00008 0.00153 0.00112 0.00257 2.09939 A10 2.09504 0.00000 -0.00007 0.00004 -0.00002 2.09501 A11 2.07619 0.00016 0.00155 0.00105 0.00254 2.07873 A12 2.11132 -0.00016 -0.00141 -0.00116 -0.00252 2.10880 A13 2.09826 -0.00008 0.00016 -0.00023 -0.00008 2.09817 A14 2.09489 -0.00004 -0.00026 -0.00044 -0.00069 2.09420 A15 2.09004 0.00012 0.00010 0.00066 0.00077 2.09081 A16 2.09282 0.00002 0.00001 0.00006 0.00007 2.09289 A17 2.09702 -0.00012 -0.00029 -0.00072 -0.00101 2.09602 A18 2.09332 0.00010 0.00028 0.00066 0.00095 2.09427 A19 1.96791 -0.00015 -0.00103 -0.00175 -0.00275 1.96515 A20 1.97113 0.00002 0.00225 0.00140 0.00356 1.97469 A21 1.92376 -0.00019 -0.00041 -0.00239 -0.00278 1.92097 A22 1.87517 0.00002 -0.00128 -0.00015 -0.00138 1.87379 A23 1.82215 0.00021 0.00044 0.00284 0.00326 1.82541 A24 1.89645 0.00011 -0.00010 0.00025 0.00015 1.89661 A25 1.96487 0.00002 -0.00055 -0.00007 -0.00061 1.96425 A26 1.90481 -0.00030 0.00178 -0.00167 0.00006 1.90487 A27 1.97821 -0.00004 -0.00053 -0.00099 -0.00150 1.97671 A28 1.91326 0.00014 -0.00147 0.00174 0.00029 1.91355 A29 1.90256 -0.00004 0.00127 -0.00042 0.00085 1.90341 A30 1.79185 0.00026 -0.00056 0.00165 0.00111 1.79296 A31 1.77561 -0.00017 0.00072 -0.00017 0.00045 1.77606 A32 1.80433 -0.00013 -0.00150 -0.00032 -0.00182 1.80252 A33 1.90890 0.00023 0.00195 0.00223 0.00420 1.91309 A34 2.08687 0.00024 0.00304 0.00009 0.00307 2.08994 D1 0.00413 0.00000 0.00100 -0.00060 0.00041 0.00454 D2 3.13674 0.00002 0.00130 -0.00046 0.00083 3.13757 D3 -3.13684 0.00001 0.00026 0.00103 0.00129 -3.13555 D4 -0.00423 0.00003 0.00055 0.00116 0.00171 -0.00252 D5 0.01175 -0.00002 -0.00019 -0.00021 -0.00040 0.01135 D6 -3.13623 0.00000 0.00029 0.00015 0.00044 -3.13579 D7 -3.13046 -0.00002 0.00056 -0.00184 -0.00128 -3.13174 D8 0.00474 -0.00001 0.00104 -0.00148 -0.00044 0.00429 D9 -0.01885 0.00004 -0.00125 0.00203 0.00077 -0.01807 D10 3.09331 0.00008 -0.00020 0.00083 0.00062 3.09393 D11 3.13177 0.00001 -0.00154 0.00188 0.00034 3.13211 D12 -0.03927 0.00006 -0.00049 0.00069 0.00019 -0.03907 D13 0.01785 -0.00006 0.00068 -0.00266 -0.00197 0.01587 D14 -3.08578 -0.00004 -0.00113 -0.00072 -0.00184 -3.08762 D15 -3.09442 -0.00010 -0.00031 -0.00142 -0.00173 -3.09616 D16 0.08514 -0.00008 -0.00212 0.00052 -0.00160 0.08353 D17 0.29518 0.00004 0.00789 0.00691 0.01481 0.30999 D18 2.42500 -0.00003 0.00713 0.00644 0.01359 2.43859 D19 -1.73335 -0.00001 0.00825 0.00599 0.01424 -1.71912 D20 -2.87610 0.00009 0.00891 0.00568 0.01462 -2.86148 D21 -0.74627 0.00002 0.00815 0.00522 0.01340 -0.73288 D22 1.37856 0.00004 0.00928 0.00477 0.01405 1.39260 D23 -0.00216 0.00005 0.00012 0.00188 0.00200 -0.00015 D24 3.14131 0.00005 -0.00028 0.00264 0.00236 -3.13952 D25 3.10069 0.00004 0.00205 -0.00005 0.00199 3.10268 D26 -0.03903 0.00003 0.00165 0.00070 0.00234 -0.03669 D27 -1.27489 -0.00007 -0.00470 -0.00335 -0.00804 -1.28293 D28 0.85363 -0.00010 -0.00567 -0.00236 -0.00805 0.84558 D29 2.83870 0.00000 -0.00555 -0.00194 -0.00750 2.83120 D30 1.90504 -0.00005 -0.00657 -0.00142 -0.00797 1.89707 D31 -2.24963 -0.00008 -0.00754 -0.00043 -0.00797 -2.25760 D32 -0.26456 0.00002 -0.00742 -0.00001 -0.00743 -0.27199 D33 -0.01271 -0.00001 -0.00038 -0.00043 -0.00081 -0.01352 D34 3.13526 -0.00003 -0.00085 -0.00079 -0.00164 3.13362 D35 3.12702 -0.00001 0.00003 -0.00118 -0.00117 3.12585 D36 -0.00820 -0.00002 -0.00045 -0.00154 -0.00199 -0.01019 D37 0.47534 -0.00009 -0.00666 -0.00945 -0.01612 0.45923 D38 2.45509 0.00006 -0.00480 -0.00722 -0.01203 2.44306 D39 2.65646 -0.00025 -0.00739 -0.01086 -0.01824 2.63822 D40 -1.64698 -0.00010 -0.00552 -0.00862 -0.01415 -1.66114 D41 -1.66480 0.00005 -0.00756 -0.00752 -0.01507 -1.67987 D42 0.31494 0.00020 -0.00570 -0.00528 -0.01098 0.30397 D43 -1.08112 0.00000 0.00505 -0.00448 0.00060 -1.08052 D44 1.07826 -0.00010 0.00459 -0.00453 0.00006 1.07832 D45 3.09857 0.00004 0.00514 -0.00344 0.00171 3.10029 D46 0.41126 0.00017 0.00099 0.00969 0.01066 0.42192 D47 -1.48905 0.00031 0.00169 0.00936 0.01105 -1.47800 Item Value Threshold Converged? Maximum Force 0.000564 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.039395 0.001800 NO RMS Displacement 0.008507 0.001200 NO Predicted change in Energy=-1.292682D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.244933 -0.339738 1.078910 2 6 0 -6.049260 -0.724815 0.469855 3 6 0 -5.169203 0.244673 -0.038787 4 6 0 -5.516181 1.607593 0.052583 5 6 0 -6.718487 1.985296 0.662612 6 6 0 -7.578109 1.015023 1.182322 7 1 0 -3.841726 -1.230365 -0.900969 8 1 0 -7.919251 -1.097427 1.475816 9 1 0 -5.796323 -1.780922 0.397115 10 6 0 -3.871132 -0.158476 -0.631809 11 6 0 -4.605168 2.635709 -0.555047 12 1 0 -6.986877 3.039002 0.731109 13 1 0 -8.508244 1.313125 1.662371 14 1 0 -3.679399 2.783140 0.033426 15 16 0 -3.437233 0.799827 -2.143543 16 8 0 -4.269180 2.235865 -1.888953 17 8 0 -1.998934 1.031711 -1.993490 18 1 0 -3.055344 -0.034497 0.114884 19 1 0 -5.095843 3.618528 -0.710717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396017 0.000000 3 C 2.428876 1.404680 0.000000 4 C 2.798933 2.428665 1.409359 0.000000 5 C 2.419965 2.798164 2.433518 1.400120 0.000000 6 C 1.398956 2.423226 2.808448 2.424665 1.396595 7 H 4.036701 2.647253 2.163629 3.430315 4.589228 8 H 1.089188 2.155844 3.414384 3.888119 3.406804 9 H 2.154142 1.088407 2.164792 3.417486 3.886550 10 C 3.787077 2.505723 1.482968 2.508700 3.791928 11 C 4.300170 3.798546 2.510321 1.502059 2.524253 12 H 3.406383 3.887634 3.421250 2.161545 1.089505 13 H 2.160634 3.409090 3.896758 3.410362 2.157443 14 H 4.853704 4.255874 2.944240 2.180836 3.204449 15 S 5.116776 3.997133 2.781711 3.130093 4.477329 16 O 4.929204 4.183096 2.863215 2.391506 3.545755 17 O 6.232257 5.055551 3.806692 4.109633 5.498945 18 H 4.309893 3.092908 2.137744 2.959064 4.218790 19 H 4.846569 4.600803 3.440897 2.191615 2.680757 6 7 8 9 10 6 C 0.000000 7 H 4.831400 0.000000 8 H 2.159852 4.721545 0.000000 9 H 3.407143 2.410100 2.477415 0.000000 10 C 4.290671 1.105557 4.659505 2.719812 0.000000 11 C 3.805714 3.955886 5.389235 4.672482 2.890012 12 H 2.156303 5.548256 4.305108 4.976006 4.667899 13 H 1.088330 5.900546 2.488469 4.304477 5.378818 14 H 4.432397 4.124035 5.925845 5.044235 3.021987 15 S 5.315501 2.414391 6.065297 4.322096 1.841725 16 O 4.676773 3.629542 5.979592 4.867530 2.733445 17 O 6.419756 3.115521 7.184669 5.295853 2.603045 18 H 4.764066 1.755123 5.161352 3.262303 1.112849 19 H 4.064909 5.012062 5.915471 5.556260 3.971386 11 12 13 14 15 11 C 0.000000 12 H 2.736674 0.000000 13 H 4.679762 2.482026 0.000000 14 H 1.106835 3.389932 5.303975 0.000000 15 S 2.694040 5.086994 6.361102 2.954889 0.000000 16 O 1.432505 3.859486 5.606515 2.083961 1.679034 17 O 3.381477 6.027623 7.470986 3.162255 1.464578 18 H 3.159234 5.028229 5.826227 2.887067 2.437710 19 H 1.109473 2.447596 4.752990 1.804975 3.570582 16 17 18 19 16 O 0.000000 17 O 2.571951 0.000000 18 H 3.262408 2.588058 0.000000 19 H 1.995838 4.234144 4.264956 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.993251 -0.937666 -0.171344 2 6 0 -1.719327 -1.492527 -0.036771 3 6 0 -0.604842 -0.664235 0.175315 4 6 0 -0.783349 0.732752 0.228739 5 6 0 -2.064020 1.281419 0.090235 6 6 0 -3.168563 0.448496 -0.101347 7 1 0 0.799130 -2.304758 0.038062 8 1 0 -3.853044 -1.587233 -0.329938 9 1 0 -1.592713 -2.572292 -0.088795 10 6 0 0.740226 -1.254656 0.378759 11 6 0 0.420257 1.617581 0.385552 12 1 0 -2.200889 2.361571 0.129720 13 1 0 -4.163371 0.878449 -0.201139 14 1 0 0.840772 1.584567 1.408861 15 16 0 2.077095 -0.322728 -0.479286 16 8 0 1.421207 1.220828 -0.559306 17 8 0 3.175010 -0.340694 0.489863 18 1 0 0.977489 -1.298713 1.465129 19 1 0 0.226580 2.674012 0.107396 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4249029 0.6886408 0.5670848 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0521702422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_PRODUCTOPTPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000327 0.000185 0.000038 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789516878276E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9977 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 0.000107553 -0.000197562 -0.000053515 2 6 -0.000046601 -0.000172452 0.000049836 3 6 -0.000066711 0.000451072 0.000024600 4 6 0.000218257 -0.000429442 -0.000178421 5 6 -0.000222098 0.000038408 0.000095315 6 6 0.000039881 0.000242186 0.000003376 7 1 -0.000131433 -0.000088477 -0.000084411 8 1 -0.000066049 -0.000000649 0.000037044 9 1 0.000027231 0.000019716 0.000008763 10 6 0.000174655 -0.000041630 -0.000027077 11 6 0.000077963 0.000412591 -0.000061394 12 1 0.000023991 0.000013698 -0.000021491 13 1 -0.000083820 -0.000031189 0.000020754 14 1 0.000033148 0.000050934 0.000083455 15 16 0.000300370 -0.000157651 -0.000024780 16 8 -0.000516928 -0.000011757 -0.000018875 17 8 0.000009451 0.000019145 0.000063336 18 1 -0.000076365 0.000058441 0.000002457 19 1 0.000197504 -0.000175382 0.000081027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000516928 RMS 0.000158191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254078 RMS 0.000073104 Search for a local minimum. Step number 7 out of a maximum of 111 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= -1.65D-05 DEPred=-1.29D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 5.72D-02 DXNew= 1.4371D+00 1.7168D-01 Trust test= 1.27D+00 RLast= 5.72D-02 DXMaxT set to 8.55D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00282 0.01006 0.01334 0.01662 0.01938 Eigenvalues --- 0.01960 0.01977 0.02070 0.02078 0.02093 Eigenvalues --- 0.02120 0.04096 0.06082 0.06381 0.06885 Eigenvalues --- 0.07115 0.09886 0.11432 0.11567 0.11975 Eigenvalues --- 0.14353 0.15909 0.16000 0.16002 0.16024 Eigenvalues --- 0.19331 0.21401 0.22003 0.22748 0.23086 Eigenvalues --- 0.24688 0.25733 0.28388 0.34140 0.35195 Eigenvalues --- 0.36843 0.37207 0.37230 0.37230 0.37234 Eigenvalues --- 0.37247 0.37496 0.37725 0.40467 0.41275 Eigenvalues --- 0.41915 0.43394 0.45786 0.50361 0.59601 Eigenvalues --- 0.87803 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.65830410D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.63949 -0.62418 -0.08277 0.06745 Iteration 1 RMS(Cart)= 0.00639534 RMS(Int)= 0.00002892 Iteration 2 RMS(Cart)= 0.00003325 RMS(Int)= 0.00000972 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63809 0.00000 -0.00069 0.00014 -0.00055 2.63754 R2 2.64364 0.00020 0.00043 0.00068 0.00111 2.64476 R3 2.05827 0.00005 -0.00032 0.00026 -0.00006 2.05820 R4 2.65446 0.00014 0.00053 0.00048 0.00102 2.65548 R5 2.05679 -0.00001 -0.00038 0.00013 -0.00025 2.05655 R6 2.66330 -0.00022 -0.00083 -0.00028 -0.00110 2.66220 R7 2.80240 0.00003 0.00131 -0.00050 0.00081 2.80321 R8 2.64584 0.00022 0.00049 0.00072 0.00122 2.64706 R9 2.83848 0.00013 0.00078 -0.00022 0.00057 2.83905 R10 2.63918 -0.00001 -0.00076 0.00018 -0.00058 2.63860 R11 2.05887 0.00001 -0.00053 0.00025 -0.00028 2.05859 R12 2.05665 0.00007 -0.00032 0.00031 -0.00001 2.05663 R13 2.08920 0.00010 0.00033 0.00006 0.00039 2.08959 R14 3.48036 -0.00006 -0.00077 0.00038 -0.00040 3.47995 R15 2.10298 -0.00005 -0.00043 0.00005 -0.00038 2.10260 R16 2.09162 0.00008 0.00032 -0.00001 0.00030 2.09192 R17 2.70704 0.00002 -0.00049 0.00022 -0.00026 2.70678 R18 2.09660 -0.00025 -0.00105 -0.00017 -0.00122 2.09538 R19 3.17292 0.00025 -0.00110 0.00021 -0.00089 3.17202 R20 2.76765 0.00002 0.00008 0.00006 0.00014 2.76779 A1 2.09828 -0.00002 0.00003 -0.00003 0.00000 2.09828 A2 2.09134 0.00006 0.00075 0.00016 0.00091 2.09225 A3 2.09357 -0.00004 -0.00078 -0.00012 -0.00091 2.09266 A4 2.09926 -0.00003 -0.00023 0.00005 -0.00017 2.09909 A5 2.08961 0.00004 0.00063 0.00004 0.00066 2.09028 A6 2.09428 -0.00001 -0.00040 -0.00009 -0.00049 2.09379 A7 2.08257 0.00008 0.00024 0.00004 0.00028 2.08285 A8 2.10085 -0.00012 -0.00126 -0.00089 -0.00216 2.09869 A9 2.09939 0.00004 0.00102 0.00083 0.00187 2.10126 A10 2.09501 -0.00002 -0.00007 0.00005 -0.00002 2.09499 A11 2.07873 0.00009 0.00111 0.00023 0.00138 2.08010 A12 2.10880 -0.00007 -0.00111 -0.00025 -0.00137 2.10744 A13 2.09817 0.00000 -0.00008 -0.00001 -0.00009 2.09809 A14 2.09420 -0.00003 -0.00045 -0.00011 -0.00057 2.09363 A15 2.09081 0.00004 0.00053 0.00012 0.00065 2.09146 A16 2.09289 -0.00002 0.00012 -0.00010 0.00002 2.09291 A17 2.09602 -0.00005 -0.00079 -0.00012 -0.00092 2.09510 A18 2.09427 0.00006 0.00068 0.00022 0.00090 2.09517 A19 1.96515 -0.00003 -0.00153 -0.00069 -0.00223 1.96292 A20 1.97469 -0.00001 0.00147 0.00099 0.00245 1.97715 A21 1.92097 -0.00007 -0.00191 -0.00035 -0.00225 1.91873 A22 1.87379 0.00000 -0.00071 -0.00016 -0.00086 1.87292 A23 1.82541 0.00008 0.00248 0.00036 0.00284 1.82825 A24 1.89661 0.00003 0.00035 -0.00019 0.00016 1.89677 A25 1.96425 0.00004 0.00020 -0.00025 -0.00006 1.96420 A26 1.90487 -0.00016 -0.00120 -0.00088 -0.00204 1.90282 A27 1.97671 0.00006 -0.00051 0.00074 0.00022 1.97693 A28 1.91355 0.00010 0.00047 0.00043 0.00088 1.91442 A29 1.90341 -0.00008 0.00018 -0.00044 -0.00025 1.90316 A30 1.79296 0.00004 0.00096 0.00046 0.00141 1.79436 A31 1.77606 -0.00004 -0.00007 -0.00008 -0.00016 1.77591 A32 1.80252 0.00002 -0.00117 0.00019 -0.00096 1.80155 A33 1.91309 0.00002 0.00223 -0.00025 0.00196 1.91506 A34 2.08994 -0.00001 0.00108 -0.00103 0.00006 2.09000 D1 0.00454 -0.00001 0.00042 -0.00010 0.00031 0.00486 D2 3.13757 -0.00001 0.00055 -0.00021 0.00034 3.13791 D3 -3.13555 -0.00001 0.00104 -0.00094 0.00010 -3.13544 D4 -0.00252 -0.00001 0.00117 -0.00104 0.00013 -0.00239 D5 0.01135 -0.00001 -0.00052 -0.00004 -0.00056 0.01079 D6 -3.13579 -0.00001 0.00020 -0.00102 -0.00082 -3.13661 D7 -3.13174 -0.00001 -0.00114 0.00079 -0.00035 -3.13209 D8 0.00429 -0.00001 -0.00042 -0.00018 -0.00060 0.00369 D9 -0.01807 0.00002 0.00077 0.00002 0.00080 -0.01727 D10 3.09393 0.00001 0.00103 -0.00064 0.00039 3.09432 D11 3.13211 0.00002 0.00064 0.00013 0.00076 3.13287 D12 -0.03907 0.00001 0.00089 -0.00053 0.00036 -0.03871 D13 0.01587 -0.00002 -0.00187 0.00020 -0.00168 0.01420 D14 -3.08762 -0.00003 -0.00034 -0.00089 -0.00122 -3.08884 D15 -3.09616 -0.00001 -0.00208 0.00089 -0.00120 -3.09736 D16 0.08353 -0.00002 -0.00055 -0.00020 -0.00074 0.08279 D17 0.30999 0.00002 0.00685 0.00449 0.01134 0.32133 D18 2.43859 -0.00001 0.00584 0.00451 0.01035 2.44894 D19 -1.71912 -0.00001 0.00593 0.00469 0.01062 -1.70849 D20 -2.86148 0.00001 0.00709 0.00381 0.01090 -2.85058 D21 -0.73288 -0.00001 0.00608 0.00382 0.00991 -0.72297 D22 1.39260 -0.00002 0.00617 0.00401 0.01018 1.40279 D23 -0.00015 0.00001 0.00179 -0.00034 0.00145 0.00129 D24 -3.13952 0.00001 0.00214 -0.00059 0.00155 -3.13797 D25 3.10268 0.00002 0.00025 0.00078 0.00104 3.10372 D26 -0.03669 0.00002 0.00060 0.00053 0.00115 -0.03555 D27 -1.28293 0.00000 -0.00280 0.00011 -0.00270 -1.28563 D28 0.84558 0.00004 -0.00293 -0.00013 -0.00306 0.84252 D29 2.83120 0.00002 -0.00280 0.00031 -0.00249 2.82872 D30 1.89707 -0.00001 -0.00126 -0.00100 -0.00227 1.89480 D31 -2.25760 0.00003 -0.00139 -0.00124 -0.00263 -2.26024 D32 -0.27199 0.00001 -0.00126 -0.00080 -0.00206 -0.27404 D33 -0.01352 0.00000 -0.00059 0.00026 -0.00032 -0.01384 D34 3.13362 0.00001 -0.00130 0.00124 -0.00006 3.13356 D35 3.12585 0.00001 -0.00094 0.00051 -0.00043 3.12543 D36 -0.01019 0.00001 -0.00165 0.00149 -0.00016 -0.01035 D37 0.45923 -0.00006 -0.00854 -0.00670 -0.01522 0.44401 D38 2.44306 -0.00004 -0.00655 -0.00694 -0.01347 2.42959 D39 2.63822 -0.00010 -0.01004 -0.00703 -0.01705 2.62116 D40 -1.66114 -0.00008 -0.00804 -0.00726 -0.01531 -1.67644 D41 -1.67987 0.00000 -0.00735 -0.00678 -0.01412 -1.69398 D42 0.30397 0.00002 -0.00535 -0.00702 -0.01237 0.29160 D43 -1.08052 -0.00007 -0.00225 -0.00420 -0.00646 -1.08698 D44 1.07832 -0.00006 -0.00250 -0.00481 -0.00731 1.07102 D45 3.10029 -0.00008 -0.00162 -0.00489 -0.00651 3.09378 D46 0.42192 0.00014 0.00752 0.00707 0.01461 0.43652 D47 -1.47800 0.00013 0.00808 0.00698 0.01508 -1.46292 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.034548 0.001800 NO RMS Displacement 0.006394 0.001200 NO Predicted change in Energy=-5.534040D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.242761 -0.339563 1.081791 2 6 0 -6.048450 -0.724792 0.470836 3 6 0 -5.169590 0.245006 -0.040765 4 6 0 -5.516140 1.607432 0.050623 5 6 0 -6.718361 1.985577 0.662023 6 6 0 -7.576520 1.015744 1.184141 7 1 0 -3.852265 -1.231561 -0.913267 8 1 0 -7.916560 -1.096323 1.481248 9 1 0 -5.794717 -1.780592 0.398358 10 6 0 -3.873063 -0.161306 -0.636075 11 6 0 -4.606964 2.636957 -0.558117 12 1 0 -6.986676 3.039248 0.728986 13 1 0 -8.506352 1.313038 1.665259 14 1 0 -3.681606 2.787118 0.030613 15 16 0 -3.428867 0.803129 -2.140641 16 8 0 -4.270926 2.233542 -1.890786 17 8 0 -1.992908 1.039477 -1.975208 18 1 0 -3.058944 -0.046970 0.113672 19 1 0 -5.099158 3.618093 -0.715002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395724 0.000000 3 C 2.428969 1.405218 0.000000 4 C 2.799163 2.428827 1.408778 0.000000 5 C 2.420222 2.798469 2.433555 1.400764 0.000000 6 C 1.399545 2.423482 2.808513 2.424896 1.396287 7 H 4.033780 2.644954 2.162603 3.428913 4.587594 8 H 1.089154 2.156108 3.414898 3.888315 3.406599 9 H 2.154177 1.088278 2.164869 3.417196 3.886729 10 C 3.786516 2.505011 1.483397 2.509919 3.793401 11 C 4.300744 3.799734 2.511102 1.502361 2.524091 12 H 3.406818 3.887789 3.420835 2.161654 1.089358 13 H 2.160598 3.408911 3.896818 3.411024 2.157707 14 H 4.854166 4.257846 2.946443 2.181186 3.203596 15 S 5.122070 4.002071 2.784079 3.131334 4.480389 16 O 4.928375 4.181936 2.860848 2.389904 3.545174 17 O 6.229603 5.054028 3.803230 4.103624 5.493633 18 H 4.304323 3.086123 2.136335 2.962910 4.221762 19 H 4.846291 4.600871 3.440534 2.191533 2.680136 6 7 8 9 10 6 C 0.000000 7 H 4.829034 0.000000 8 H 2.159798 4.719161 0.000000 9 H 3.407605 2.407263 2.478526 0.000000 10 C 4.291180 1.105764 4.659097 2.717516 0.000000 11 C 3.805530 3.957415 5.389788 4.673365 2.893953 12 H 2.156304 5.546290 4.305058 4.976036 4.669211 13 H 1.088322 5.897822 2.487315 4.304480 5.379331 14 H 4.431562 4.131563 5.926237 5.046231 3.028916 15 S 5.320001 2.413643 6.071687 4.326589 1.841511 16 O 4.676019 3.624604 5.979068 4.865736 2.732744 17 O 6.415510 3.121304 7.183201 5.295314 2.601949 18 H 4.762747 1.757048 5.154400 3.251299 1.112647 19 H 4.064023 5.011307 5.914980 5.556004 3.974091 11 12 13 14 15 11 C 0.000000 12 H 2.735234 0.000000 13 H 4.679892 2.483107 0.000000 14 H 1.106995 3.387445 5.303127 0.000000 15 S 2.693552 5.088516 6.365983 2.952022 0.000000 16 O 1.432366 3.858454 5.606390 2.084591 1.678563 17 O 3.375408 6.020754 7.466779 3.151074 1.464652 18 H 3.170352 5.032935 5.825058 2.902871 2.437506 19 H 1.108827 2.445994 4.752672 1.804416 3.570203 16 17 18 19 16 O 0.000000 17 O 2.573380 0.000000 18 H 3.269172 2.584612 0.000000 19 H 1.996352 4.229205 4.275730 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.994661 -0.936528 -0.167560 2 6 0 -1.720918 -1.492190 -0.037690 3 6 0 -0.604873 -0.664238 0.171063 4 6 0 -0.782183 0.732225 0.226801 5 6 0 -2.063369 1.282223 0.091882 6 6 0 -3.168828 0.450323 -0.096584 7 1 0 0.795552 -2.304802 0.015460 8 1 0 -3.856004 -1.584633 -0.323456 9 1 0 -1.594504 -2.571803 -0.090635 10 6 0 0.739813 -1.258514 0.368856 11 6 0 0.421484 1.617850 0.381530 12 1 0 -2.198583 2.362420 0.131798 13 1 0 -4.163968 0.880124 -0.193599 14 1 0 0.843103 1.585939 1.404593 15 16 0 2.081006 -0.322222 -0.477149 16 8 0 1.419911 1.218195 -0.564563 17 8 0 3.169830 -0.338007 0.502350 18 1 0 0.974206 -1.313530 1.455141 19 1 0 0.227387 2.673424 0.102983 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4246535 0.6885566 0.5670169 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0577446392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_PRODUCTOPTPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000105 0.000100 0.000126 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789599978242E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9977 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 0.000060945 0.000084288 -0.000046100 2 6 -0.000063552 0.000087206 0.000029797 3 6 -0.000001316 0.000181548 -0.000032604 4 6 -0.000066461 -0.000075248 -0.000003526 5 6 0.000013013 -0.000168136 0.000014148 6 6 0.000112631 -0.000028765 -0.000054195 7 1 0.000033966 -0.000025470 -0.000012127 8 1 -0.000026825 -0.000046141 0.000019281 9 1 -0.000000008 -0.000037212 0.000018844 10 6 -0.000212130 -0.000028556 0.000048144 11 6 0.000094551 -0.000142479 0.000182458 12 1 -0.000006679 0.000058000 0.000020215 13 1 -0.000055189 0.000026260 0.000013918 14 1 -0.000007422 0.000019083 0.000014447 15 16 0.000217548 -0.000236206 0.000052642 16 8 -0.000278549 0.000200949 -0.000244594 17 8 0.000002525 0.000127591 0.000023001 18 1 0.000104203 -0.000030674 -0.000021090 19 1 0.000078749 0.000033962 -0.000022658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278549 RMS 0.000099229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188150 RMS 0.000049629 Search for a local minimum. Step number 8 out of a maximum of 111 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 4 5 6 7 8 DE= -8.31D-06 DEPred=-5.53D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 5.15D-02 DXNew= 1.4371D+00 1.5464D-01 Trust test= 1.50D+00 RLast= 5.15D-02 DXMaxT set to 8.55D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00190 0.00833 0.01310 0.01649 0.01888 Eigenvalues --- 0.01947 0.01977 0.01989 0.02073 0.02096 Eigenvalues --- 0.02102 0.04072 0.06224 0.06559 0.06907 Eigenvalues --- 0.07184 0.10096 0.11505 0.11589 0.11980 Eigenvalues --- 0.15777 0.15996 0.16001 0.16024 0.16390 Eigenvalues --- 0.20122 0.21390 0.22004 0.22805 0.23330 Eigenvalues --- 0.24827 0.25973 0.28369 0.34548 0.34874 Eigenvalues --- 0.36838 0.37202 0.37230 0.37231 0.37239 Eigenvalues --- 0.37343 0.37429 0.38080 0.40028 0.41290 Eigenvalues --- 0.42688 0.42933 0.45796 0.50609 0.58935 Eigenvalues --- 0.87820 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.75788417D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.70016 -0.78620 -0.00462 0.09774 -0.00709 Iteration 1 RMS(Cart)= 0.00532062 RMS(Int)= 0.00002316 Iteration 2 RMS(Cart)= 0.00002629 RMS(Int)= 0.00000656 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63754 -0.00007 -0.00023 -0.00043 -0.00065 2.63688 R2 2.64476 -0.00008 0.00060 -0.00039 0.00021 2.64497 R3 2.05820 0.00006 0.00005 -0.00001 0.00004 2.05825 R4 2.65548 0.00000 0.00029 0.00030 0.00058 2.65606 R5 2.05655 0.00003 -0.00014 0.00007 -0.00007 2.05648 R6 2.66220 -0.00012 -0.00060 -0.00023 -0.00083 2.66138 R7 2.80321 0.00000 0.00033 0.00043 0.00077 2.80398 R8 2.64706 -0.00005 0.00053 -0.00013 0.00040 2.64746 R9 2.83905 0.00002 0.00025 -0.00010 0.00015 2.83920 R10 2.63860 -0.00009 -0.00026 -0.00048 -0.00074 2.63786 R11 2.05859 0.00006 -0.00009 0.00005 -0.00004 2.05855 R12 2.05663 0.00006 0.00011 -0.00003 0.00008 2.05671 R13 2.08959 0.00003 0.00024 -0.00002 0.00022 2.08981 R14 3.47995 0.00002 -0.00011 0.00010 -0.00001 3.47994 R15 2.10260 0.00006 -0.00026 0.00021 -0.00005 2.10255 R16 2.09192 0.00000 0.00018 -0.00005 0.00013 2.09205 R17 2.70678 0.00011 0.00002 0.00012 0.00014 2.70692 R18 2.09538 0.00000 -0.00084 0.00016 -0.00068 2.09470 R19 3.17202 0.00017 0.00034 -0.00010 0.00023 3.17225 R20 2.76779 0.00003 0.00007 0.00004 0.00011 2.76790 A1 2.09828 -0.00001 0.00001 -0.00001 0.00001 2.09828 A2 2.09225 0.00000 0.00043 -0.00001 0.00042 2.09267 A3 2.09266 0.00002 -0.00044 0.00002 -0.00043 2.09223 A4 2.09909 0.00002 -0.00013 0.00016 0.00002 2.09911 A5 2.09028 -0.00003 0.00034 -0.00020 0.00014 2.09042 A6 2.09379 0.00001 -0.00021 0.00004 -0.00017 2.09363 A7 2.08285 -0.00002 0.00022 -0.00033 -0.00011 2.08274 A8 2.09869 0.00001 -0.00104 -0.00025 -0.00128 2.09740 A9 2.10126 0.00001 0.00080 0.00058 0.00138 2.10264 A10 2.09499 -0.00001 0.00002 0.00003 0.00005 2.09504 A11 2.08010 0.00000 0.00042 0.00000 0.00042 2.08052 A12 2.10744 0.00000 -0.00046 -0.00004 -0.00049 2.10695 A13 2.09809 0.00003 -0.00009 0.00013 0.00003 2.09812 A14 2.09363 -0.00002 -0.00026 -0.00010 -0.00036 2.09327 A15 2.09146 -0.00002 0.00035 -0.00003 0.00032 2.09179 A16 2.09291 -0.00001 -0.00002 0.00002 0.00000 2.09291 A17 2.09510 0.00002 -0.00043 0.00000 -0.00043 2.09467 A18 2.09517 -0.00001 0.00045 -0.00002 0.00043 2.09559 A19 1.96292 0.00007 -0.00108 0.00015 -0.00093 1.96199 A20 1.97715 0.00000 0.00096 0.00088 0.00183 1.97898 A21 1.91873 0.00002 -0.00118 0.00033 -0.00084 1.91789 A22 1.87292 -0.00003 -0.00015 -0.00057 -0.00072 1.87220 A23 1.82825 -0.00003 0.00148 -0.00034 0.00114 1.82939 A24 1.89677 -0.00004 0.00007 -0.00059 -0.00052 1.89626 A25 1.96420 0.00001 0.00002 0.00014 0.00016 1.96436 A26 1.90282 0.00004 -0.00164 0.00005 -0.00160 1.90122 A27 1.97693 0.00004 0.00032 0.00038 0.00070 1.97763 A28 1.91442 0.00004 0.00095 -0.00013 0.00082 1.91524 A29 1.90316 -0.00004 -0.00053 -0.00009 -0.00062 1.90253 A30 1.79436 -0.00009 0.00099 -0.00041 0.00059 1.79495 A31 1.77591 0.00004 -0.00027 0.00022 -0.00009 1.77582 A32 1.80155 0.00008 -0.00007 -0.00008 -0.00015 1.80140 A33 1.91506 -0.00008 0.00056 -0.00078 -0.00021 1.91485 A34 2.09000 -0.00019 -0.00089 -0.00111 -0.00204 2.08796 D1 0.00486 -0.00001 -0.00015 0.00004 -0.00011 0.00475 D2 3.13791 -0.00002 -0.00022 0.00002 -0.00019 3.13772 D3 -3.13544 0.00000 -0.00017 0.00027 0.00009 -3.13535 D4 -0.00239 -0.00001 -0.00024 0.00025 0.00001 -0.00237 D5 0.01079 0.00000 -0.00024 -0.00011 -0.00034 0.01045 D6 -3.13661 0.00000 -0.00067 0.00046 -0.00022 -3.13683 D7 -3.13209 -0.00001 -0.00022 -0.00034 -0.00055 -3.13264 D8 0.00369 -0.00001 -0.00065 0.00023 -0.00043 0.00326 D9 -0.01727 0.00001 0.00079 -0.00015 0.00063 -0.01664 D10 3.09432 -0.00003 0.00012 0.00012 0.00024 3.09457 D11 3.13287 0.00001 0.00085 -0.00014 0.00071 3.13359 D12 -0.03871 -0.00002 0.00018 0.00014 0.00032 -0.03839 D13 0.01420 0.00001 -0.00105 0.00034 -0.00070 0.01349 D14 -3.08884 -0.00001 -0.00058 0.00042 -0.00016 -3.08900 D15 -3.09736 0.00004 -0.00035 0.00008 -0.00026 -3.09762 D16 0.08279 0.00003 0.00012 0.00016 0.00028 0.08307 D17 0.32133 0.00000 0.00503 0.00308 0.00810 0.32943 D18 2.44894 0.00002 0.00472 0.00309 0.00781 2.45675 D19 -1.70849 -0.00002 0.00461 0.00319 0.00780 -1.70070 D20 -2.85058 -0.00003 0.00434 0.00334 0.00768 -2.84290 D21 -0.72297 -0.00001 0.00403 0.00335 0.00739 -0.71558 D22 1.40279 -0.00005 0.00392 0.00345 0.00737 1.41016 D23 0.00129 -0.00002 0.00067 -0.00042 0.00025 0.00155 D24 -3.13797 -0.00002 0.00080 -0.00055 0.00025 -3.13773 D25 3.10372 0.00000 0.00022 -0.00050 -0.00028 3.10344 D26 -0.03555 0.00000 0.00035 -0.00063 -0.00029 -0.03583 D27 -1.28563 0.00001 -0.00042 -0.00055 -0.00097 -1.28660 D28 0.84252 0.00010 -0.00036 -0.00058 -0.00095 0.84157 D29 2.82872 0.00002 0.00002 -0.00084 -0.00083 2.82789 D30 1.89480 0.00000 0.00003 -0.00047 -0.00044 1.89436 D31 -2.26024 0.00008 0.00010 -0.00050 -0.00041 -2.26065 D32 -0.27404 0.00001 0.00048 -0.00076 -0.00029 -0.27433 D33 -0.01384 0.00001 -0.00003 0.00030 0.00027 -0.01357 D34 3.13356 0.00001 0.00041 -0.00026 0.00015 3.13371 D35 3.12543 0.00001 -0.00015 0.00043 0.00028 3.12570 D36 -0.01035 0.00001 0.00029 -0.00013 0.00015 -0.01020 D37 0.44401 -0.00006 -0.00777 -0.00571 -0.01347 0.43054 D38 2.42959 -0.00011 -0.00728 -0.00650 -0.01378 2.41581 D39 2.62116 0.00001 -0.00862 -0.00535 -0.01397 2.60720 D40 -1.67644 -0.00004 -0.00814 -0.00614 -0.01427 -1.69072 D41 -1.69398 -0.00006 -0.00696 -0.00630 -0.01325 -1.70724 D42 0.29160 -0.00010 -0.00647 -0.00709 -0.01356 0.27803 D43 -1.08698 -0.00007 -0.00538 -0.00302 -0.00839 -1.09537 D44 1.07102 -0.00001 -0.00581 -0.00289 -0.00870 1.06231 D45 3.09378 -0.00009 -0.00552 -0.00326 -0.00877 3.08501 D46 0.43652 0.00006 0.00884 0.00545 0.01429 0.45081 D47 -1.46292 -0.00002 0.00885 0.00571 0.01457 -1.44835 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.030650 0.001800 NO RMS Displacement 0.005317 0.001200 NO Predicted change in Energy=-2.812456D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.241543 -0.339109 1.083620 2 6 0 -6.048321 -0.724636 0.471515 3 6 0 -5.170029 0.245009 -0.042191 4 6 0 -5.516217 1.607071 0.049266 5 6 0 -6.717879 1.985611 0.662004 6 6 0 -7.575257 1.016364 1.185443 7 1 0 -3.859145 -1.232582 -0.922111 8 1 0 -7.914995 -1.095284 1.484831 9 1 0 -5.794431 -1.780398 0.399555 10 6 0 -3.874470 -0.163667 -0.638998 11 6 0 -4.608304 2.636826 -0.561168 12 1 0 -6.985724 3.039400 0.728626 13 1 0 -8.504701 1.313513 1.667492 14 1 0 -3.682343 2.788176 0.026440 15 16 0 -3.422173 0.805452 -2.138122 16 8 0 -4.274623 2.230785 -1.893709 17 8 0 -1.989160 1.049909 -1.958989 18 1 0 -3.061055 -0.056709 0.112563 19 1 0 -5.100457 3.617523 -0.718378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395379 0.000000 3 C 2.428954 1.405526 0.000000 4 C 2.798974 2.428640 1.408341 0.000000 5 C 2.419980 2.798220 2.433398 1.400976 0.000000 6 C 1.399657 2.423285 2.808416 2.424764 1.395896 7 H 4.032601 2.644371 2.162395 3.428279 4.586780 8 H 1.089178 2.156075 3.415117 3.888150 3.406177 9 H 2.153925 1.088242 2.165016 3.416878 3.886446 10 C 3.786208 2.504706 1.483802 2.510887 3.794335 11 C 4.300635 3.799936 2.511107 1.502441 2.523992 12 H 3.406727 3.887519 3.420457 2.161607 1.089335 13 H 2.160471 3.408551 3.896762 3.411139 2.157650 14 H 4.854425 4.258614 2.947137 2.181427 3.203519 15 S 5.126132 4.005999 2.786040 3.132456 4.482762 16 O 4.926607 4.180288 2.858877 2.388666 3.544190 17 O 6.226907 5.053034 3.799987 4.096785 5.486887 18 H 4.301067 3.082001 2.136060 2.966477 4.224372 19 H 4.846275 4.600939 3.440337 2.191814 2.680419 6 7 8 9 10 6 C 0.000000 7 H 4.827943 0.000000 8 H 2.159655 4.718278 0.000000 9 H 3.407468 2.406707 2.478709 0.000000 10 C 4.291490 1.105879 4.658798 2.716369 0.000000 11 C 3.805175 3.957757 5.389709 4.673517 2.896089 12 H 2.156133 5.545292 4.304765 4.975733 4.670111 13 H 1.088363 5.896596 2.486649 4.304127 5.379683 14 H 4.431409 4.134913 5.926509 5.046980 3.032012 15 S 5.323408 2.413133 6.076515 4.330593 1.841504 16 O 4.674418 3.620986 5.977422 4.863997 2.732732 17 O 6.410387 3.127575 7.181732 5.296552 2.601833 18 H 4.762413 1.757890 5.149999 3.244197 1.112622 19 H 4.063889 5.010577 5.914922 5.555981 3.975769 11 12 13 14 15 11 C 0.000000 12 H 2.734549 0.000000 13 H 4.679742 2.483434 0.000000 14 H 1.107066 3.386518 5.303095 0.000000 15 S 2.692141 5.089957 6.369687 2.946898 0.000000 16 O 1.432438 3.857534 5.605096 2.085294 1.678685 17 O 3.366322 6.012237 7.461442 3.135342 1.464710 18 H 3.178525 5.036710 5.824825 2.913209 2.437070 19 H 1.108465 2.445869 4.752863 1.803779 3.569321 16 17 18 19 16 O 0.000000 17 O 2.573339 0.000000 18 H 3.275745 2.581645 0.000000 19 H 1.996609 4.220418 4.283643 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.995938 -0.934419 -0.164961 2 6 0 -1.722751 -1.491319 -0.038708 3 6 0 -0.605074 -0.664478 0.167773 4 6 0 -0.780990 0.731637 0.225570 5 6 0 -2.062157 1.283062 0.094137 6 6 0 -3.168554 0.452663 -0.092536 7 1 0 0.792849 -2.305590 -0.001096 8 1 0 -3.858639 -1.581202 -0.319000 9 1 0 -1.597432 -2.570980 -0.092553 10 6 0 0.739160 -1.262170 0.361339 11 6 0 0.423543 1.616622 0.377992 12 1 0 -2.195868 2.363369 0.135481 13 1 0 -4.163695 0.883132 -0.187013 14 1 0 0.847506 1.584273 1.400148 15 16 0 2.084117 -0.322939 -0.475364 16 8 0 1.418355 1.215097 -0.571220 17 8 0 3.164594 -0.332840 0.513497 18 1 0 0.972208 -1.325882 1.447413 19 1 0 0.230168 2.672254 0.100607 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4250639 0.6885734 0.5671486 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0811233413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_PRODUCTOPTPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000029 0.000067 0.000185 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789646632829E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9977 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 -0.000070174 0.000050472 0.000043028 2 6 0.000089824 0.000098594 -0.000058587 3 6 0.000175180 -0.000129989 -0.000098839 4 6 -0.000086449 0.000157776 0.000016574 5 6 0.000133127 -0.000029853 -0.000054203 6 6 -0.000053418 -0.000093100 0.000048372 7 1 0.000065239 0.000016670 0.000036518 8 1 -0.000012608 -0.000065740 0.000000978 9 1 0.000002603 -0.000056778 0.000005691 10 6 -0.000379853 0.000023947 0.000072847 11 6 0.000083758 -0.000299885 0.000220388 12 1 -0.000021636 0.000074194 0.000027488 13 1 -0.000042214 0.000049878 0.000006976 14 1 -0.000010931 -0.000007100 -0.000022797 15 16 0.000043312 -0.000191616 0.000067015 16 8 -0.000054532 0.000195552 -0.000261937 17 8 0.000044462 0.000134959 0.000012400 18 1 0.000127750 -0.000060324 -0.000010654 19 1 -0.000033440 0.000132344 -0.000051257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379853 RMS 0.000110149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197554 RMS 0.000052945 Search for a local minimum. Step number 9 out of a maximum of 111 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 4 5 6 7 8 9 DE= -4.67D-06 DEPred=-2.81D-06 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 4.64D-02 DXNew= 1.4371D+00 1.3926D-01 Trust test= 1.66D+00 RLast= 4.64D-02 DXMaxT set to 8.55D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00135 0.00723 0.01290 0.01652 0.01771 Eigenvalues --- 0.01947 0.01978 0.01982 0.02073 0.02095 Eigenvalues --- 0.02108 0.04070 0.06182 0.06613 0.06858 Eigenvalues --- 0.07378 0.10105 0.11465 0.11626 0.11922 Eigenvalues --- 0.15182 0.15998 0.16000 0.16016 0.16329 Eigenvalues --- 0.19749 0.21414 0.22004 0.22966 0.23469 Eigenvalues --- 0.24825 0.26245 0.28393 0.34435 0.35655 Eigenvalues --- 0.36606 0.37220 0.37230 0.37231 0.37237 Eigenvalues --- 0.37304 0.37481 0.39543 0.40067 0.41306 Eigenvalues --- 0.42368 0.45825 0.46303 0.50820 0.59983 Eigenvalues --- 0.87908 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.53753525D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.87647 -0.94900 -0.17818 0.29379 -0.04308 Iteration 1 RMS(Cart)= 0.00444942 RMS(Int)= 0.00001761 Iteration 2 RMS(Cart)= 0.00001983 RMS(Int)= 0.00000401 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63688 0.00010 -0.00017 0.00017 0.00001 2.63689 R2 2.64497 0.00002 -0.00004 0.00034 0.00030 2.64527 R3 2.05825 0.00005 0.00015 0.00001 0.00016 2.05841 R4 2.65606 -0.00003 0.00044 -0.00022 0.00022 2.65628 R5 2.05648 0.00006 0.00010 0.00002 0.00011 2.05659 R6 2.66138 0.00009 -0.00027 0.00011 -0.00015 2.66123 R7 2.80398 -0.00015 0.00044 -0.00067 -0.00022 2.80376 R8 2.64746 -0.00002 0.00019 0.00001 0.00020 2.64766 R9 2.83920 -0.00002 0.00006 -0.00011 -0.00005 2.83915 R10 2.63786 0.00012 -0.00022 0.00023 0.00001 2.63787 R11 2.05855 0.00008 0.00015 0.00004 0.00019 2.05874 R12 2.05671 0.00005 0.00017 0.00000 0.00018 2.05688 R13 2.08981 -0.00002 0.00008 -0.00007 0.00001 2.08982 R14 3.47994 0.00003 0.00020 -0.00006 0.00014 3.48008 R15 2.10255 0.00008 0.00013 0.00007 0.00020 2.10275 R16 2.09205 -0.00002 0.00002 0.00000 0.00002 2.09207 R17 2.70692 0.00013 0.00014 0.00032 0.00046 2.70738 R18 2.09470 0.00014 -0.00023 0.00027 0.00003 2.09473 R19 3.17225 0.00007 0.00080 -0.00021 0.00058 3.17284 R20 2.76790 0.00007 0.00003 0.00016 0.00018 2.76809 A1 2.09828 -0.00002 -0.00001 -0.00006 -0.00007 2.09821 A2 2.09267 -0.00003 0.00011 -0.00013 -0.00002 2.09265 A3 2.09223 0.00005 -0.00010 0.00019 0.00009 2.09233 A4 2.09911 0.00004 0.00008 0.00014 0.00022 2.09933 A5 2.09042 -0.00003 -0.00015 0.00006 -0.00009 2.09033 A6 2.09363 -0.00001 0.00006 -0.00020 -0.00014 2.09349 A7 2.08274 -0.00002 -0.00018 -0.00003 -0.00021 2.08253 A8 2.09740 0.00003 -0.00042 -0.00039 -0.00081 2.09660 A9 2.10264 -0.00001 0.00060 0.00041 0.00100 2.10364 A10 2.09504 0.00001 0.00004 0.00005 0.00010 2.09514 A11 2.08052 -0.00004 -0.00019 0.00015 -0.00004 2.08048 A12 2.10695 0.00003 0.00014 -0.00021 -0.00007 2.10688 A13 2.09812 0.00002 0.00008 0.00004 0.00012 2.09824 A14 2.09327 0.00000 -0.00014 -0.00004 -0.00018 2.09309 A15 2.09179 -0.00003 0.00006 0.00000 0.00006 2.09185 A16 2.09291 -0.00003 -0.00001 -0.00015 -0.00015 2.09275 A17 2.09467 0.00005 -0.00011 0.00023 0.00012 2.09479 A18 2.09559 -0.00002 0.00012 -0.00008 0.00003 2.09563 A19 1.96199 0.00006 -0.00009 -0.00017 -0.00026 1.96172 A20 1.97898 0.00002 0.00079 0.00066 0.00145 1.98043 A21 1.91789 0.00003 0.00006 -0.00004 0.00002 1.91790 A22 1.87220 -0.00002 -0.00040 0.00004 -0.00036 1.87184 A23 1.82939 -0.00005 0.00006 -0.00028 -0.00021 1.82917 A24 1.89626 -0.00005 -0.00050 -0.00029 -0.00079 1.89547 A25 1.96436 0.00000 0.00027 -0.00001 0.00026 1.96462 A26 1.90122 0.00009 -0.00111 0.00041 -0.00072 1.90051 A27 1.97763 0.00001 0.00093 -0.00045 0.00049 1.97812 A28 1.91524 -0.00001 0.00040 -0.00003 0.00037 1.91561 A29 1.90253 0.00000 -0.00059 0.00011 -0.00048 1.90206 A30 1.79495 -0.00009 0.00007 -0.00002 0.00006 1.79501 A31 1.77582 0.00008 -0.00010 0.00035 0.00023 1.77605 A32 1.80140 0.00007 0.00018 0.00012 0.00029 1.80170 A33 1.91485 -0.00010 -0.00114 -0.00040 -0.00152 1.91332 A34 2.08796 -0.00020 -0.00219 -0.00065 -0.00286 2.08510 D1 0.00475 -0.00001 -0.00007 -0.00027 -0.00034 0.00441 D2 3.13772 -0.00002 -0.00022 -0.00019 -0.00041 3.13732 D3 -3.13535 0.00000 -0.00020 -0.00004 -0.00024 -3.13559 D4 -0.00237 -0.00001 -0.00034 0.00004 -0.00031 -0.00268 D5 0.01045 0.00001 -0.00021 0.00032 0.00011 0.01056 D6 -3.13683 0.00000 -0.00021 0.00007 -0.00013 -3.13697 D7 -3.13264 0.00000 -0.00008 0.00009 0.00001 -3.13263 D8 0.00326 0.00000 -0.00008 -0.00015 -0.00023 0.00303 D9 -0.01664 0.00000 0.00015 0.00003 0.00017 -0.01647 D10 3.09457 -0.00003 0.00005 -0.00030 -0.00026 3.09431 D11 3.13359 0.00000 0.00030 -0.00005 0.00025 3.13383 D12 -0.03839 -0.00003 0.00019 -0.00038 -0.00019 -0.03858 D13 0.01349 0.00002 0.00005 0.00016 0.00021 0.01370 D14 -3.08900 0.00001 0.00032 0.00024 0.00055 -3.08845 D15 -3.09762 0.00005 0.00017 0.00050 0.00068 -3.09694 D16 0.08307 0.00004 0.00044 0.00058 0.00102 0.08409 D17 0.32943 -0.00001 0.00349 0.00193 0.00542 0.33485 D18 2.45675 0.00003 0.00349 0.00234 0.00584 2.46258 D19 -1.70070 0.00000 0.00343 0.00240 0.00584 -1.69486 D20 -2.84290 -0.00005 0.00338 0.00158 0.00496 -2.83794 D21 -0.71558 0.00000 0.00337 0.00200 0.00537 -0.71021 D22 1.41016 -0.00003 0.00331 0.00206 0.00537 1.41553 D23 0.00155 -0.00002 -0.00033 -0.00011 -0.00044 0.00111 D24 -3.13773 -0.00002 -0.00048 0.00004 -0.00044 -3.13817 D25 3.10344 -0.00001 -0.00060 -0.00018 -0.00078 3.10266 D26 -0.03583 0.00000 -0.00075 -0.00003 -0.00079 -0.03662 D27 -1.28660 0.00002 0.00087 -0.00150 -0.00063 -1.28723 D28 0.84157 0.00007 0.00077 -0.00126 -0.00049 0.84108 D29 2.82789 0.00002 0.00070 -0.00128 -0.00058 2.82731 D30 1.89436 0.00001 0.00113 -0.00142 -0.00029 1.89407 D31 -2.26065 0.00006 0.00103 -0.00119 -0.00015 -2.26080 D32 -0.27433 0.00000 0.00096 -0.00121 -0.00024 -0.27457 D33 -0.01357 0.00001 0.00041 -0.00013 0.00028 -0.01329 D34 3.13371 0.00001 0.00041 0.00011 0.00052 3.13423 D35 3.12570 0.00000 0.00056 -0.00027 0.00028 3.12598 D36 -0.01020 0.00001 0.00056 -0.00003 0.00052 -0.00967 D37 0.43054 -0.00004 -0.00748 -0.00338 -0.01087 0.41967 D38 2.41581 -0.00010 -0.00868 -0.00364 -0.01233 2.40347 D39 2.60720 0.00004 -0.00736 -0.00312 -0.01049 2.59671 D40 -1.69072 -0.00002 -0.00856 -0.00339 -0.01195 -1.70267 D41 -1.70724 -0.00006 -0.00772 -0.00357 -0.01129 -1.71853 D42 0.27803 -0.00011 -0.00893 -0.00383 -0.01276 0.26527 D43 -1.09537 -0.00003 -0.00651 -0.00069 -0.00719 -1.10256 D44 1.06231 0.00002 -0.00665 -0.00045 -0.00710 1.05521 D45 3.08501 -0.00003 -0.00711 -0.00035 -0.00746 3.07755 D46 0.45081 0.00001 0.00898 0.00271 0.01169 0.46250 D47 -1.44835 -0.00006 0.00922 0.00256 0.01178 -1.43658 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.026159 0.001800 NO RMS Displacement 0.004448 0.001200 NO Predicted change in Energy=-1.550814D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.240979 -0.338816 1.084890 2 6 0 -6.048415 -0.724569 0.471636 3 6 0 -5.170372 0.244745 -0.043432 4 6 0 -5.516287 1.606787 0.048150 5 6 0 -6.717126 1.985753 0.662478 6 6 0 -7.574307 1.016898 1.186977 7 1 0 -3.863744 -1.233466 -0.927933 8 1 0 -7.914171 -1.094937 1.486875 9 1 0 -5.794668 -1.780438 0.399828 10 6 0 -3.875747 -0.165560 -0.640861 11 6 0 -4.609329 2.636203 -0.564200 12 1 0 -6.984353 3.039783 0.729431 13 1 0 -8.503325 1.314439 1.669816 14 1 0 -3.682540 2.788325 0.021921 15 16 0 -3.416862 0.806963 -2.135865 16 8 0 -4.277963 2.228402 -1.897044 17 8 0 -1.986761 1.060141 -1.945146 18 1 0 -3.062514 -0.064338 0.111845 19 1 0 -5.101362 3.616937 -0.721676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395384 0.000000 3 C 2.429212 1.405640 0.000000 4 C 2.799065 2.428522 1.408262 0.000000 5 C 2.420016 2.798114 2.433489 1.401081 0.000000 6 C 1.399817 2.423379 2.808742 2.424942 1.395901 7 H 4.032068 2.643966 2.162111 3.427925 4.586345 8 H 1.089265 2.156138 3.415410 3.888328 3.406347 9 H 2.153927 1.088303 2.165085 3.416792 3.886400 10 C 3.785898 2.504122 1.483686 2.511438 3.794769 11 C 4.300677 3.799831 2.510984 1.502413 2.524011 12 H 3.406925 3.887516 3.420539 2.161676 1.089437 13 H 2.160765 3.408778 3.897184 3.411402 2.157753 14 H 4.855040 4.259112 2.947493 2.181593 3.203615 15 S 5.129323 4.008706 2.787322 3.133245 4.484642 16 O 4.925648 4.179136 2.857825 2.388227 3.543945 17 O 6.224549 5.052035 3.796941 4.090184 5.480220 18 H 4.299038 3.079116 2.136049 2.969464 4.226376 19 H 4.846609 4.601040 3.440415 2.192144 2.680920 6 7 8 9 10 6 C 0.000000 7 H 4.827552 0.000000 8 H 2.159929 4.717674 0.000000 9 H 3.407610 2.406365 2.478684 0.000000 10 C 4.291683 1.105883 4.658312 2.715349 0.000000 11 C 3.805242 3.957592 5.389833 4.673446 2.897222 12 H 2.156261 5.544881 4.305136 4.975793 4.670691 13 H 1.088457 5.896255 2.487099 4.304411 5.379972 14 H 4.431836 4.136407 5.927270 5.047524 3.033488 15 S 5.326322 2.412914 6.080071 4.333399 1.841580 16 O 4.673844 3.618740 5.976412 4.862799 2.733281 17 O 6.405680 3.133436 7.180343 5.297919 2.602263 18 H 4.762484 1.757831 5.146981 3.239228 1.112726 19 H 4.064310 5.010054 5.915349 5.556086 3.976926 11 12 13 14 15 11 C 0.000000 12 H 2.734428 0.000000 13 H 4.679860 2.483629 0.000000 14 H 1.107076 3.386115 5.303571 0.000000 15 S 2.690396 5.091405 6.372821 2.941500 0.000000 16 O 1.432682 3.857624 5.604596 2.085778 1.678993 17 O 3.356910 6.004022 7.456422 3.119557 1.464808 18 H 3.184744 5.039623 5.825008 2.920651 2.436582 19 H 1.108482 2.446318 4.753323 1.803494 3.568393 16 17 18 19 16 O 0.000000 17 O 2.572305 0.000000 18 H 3.281708 2.579324 0.000000 19 H 1.996874 4.211273 4.289923 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997243 -0.932267 -0.163169 2 6 0 -1.724292 -1.490379 -0.039872 3 6 0 -0.605212 -0.664863 0.165089 4 6 0 -0.779794 0.731269 0.224560 5 6 0 -2.060831 1.284070 0.096563 6 6 0 -3.168478 0.455050 -0.088870 7 1 0 0.790368 -2.306651 -0.012707 8 1 0 -3.860836 -1.578230 -0.316258 9 1 0 -1.600115 -2.570179 -0.094778 10 6 0 0.738120 -1.265243 0.355689 11 6 0 0.425891 1.615044 0.374589 12 1 0 -2.193292 2.364565 0.139656 13 1 0 -4.163417 0.886695 -0.181152 14 1 0 0.852338 1.582101 1.395704 15 16 0 2.086439 -0.324294 -0.473808 16 8 0 1.417650 1.212247 -0.577643 17 8 0 3.159722 -0.327371 0.523045 18 1 0 0.970590 -1.335795 1.441571 19 1 0 0.233389 2.671111 0.098188 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4253270 0.6886072 0.5673052 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0984640815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_PRODUCTOPTPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000106 0.000056 0.000213 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789671911033E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9977 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 -0.000066225 0.000138610 0.000045355 2 6 0.000042355 0.000097756 -0.000033348 3 6 0.000054819 -0.000171531 -0.000012499 4 6 -0.000114367 0.000196592 0.000031126 5 6 0.000133841 -0.000037213 -0.000060235 6 6 -0.000011531 -0.000164240 0.000012669 7 1 0.000045137 0.000004139 0.000022289 8 1 0.000015717 -0.000016383 -0.000016820 9 1 -0.000012977 -0.000028182 0.000002873 10 6 -0.000163516 0.000035426 -0.000016560 11 6 0.000014700 -0.000192713 0.000120851 12 1 -0.000017613 0.000017821 0.000019793 13 1 0.000016440 0.000023061 -0.000008337 14 1 -0.000005133 -0.000016411 -0.000028623 15 16 -0.000070024 -0.000104412 0.000019364 16 8 0.000051322 0.000092938 -0.000092137 17 8 0.000066811 0.000071359 0.000014762 18 1 0.000085220 -0.000039677 0.000013443 19 1 -0.000064975 0.000093062 -0.000033964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196592 RMS 0.000076079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125845 RMS 0.000033969 Search for a local minimum. Step number 10 out of a maximum of 111 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 4 5 6 7 8 9 10 DE= -2.53D-06 DEPred=-1.55D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-02 DXNew= 1.4371D+00 1.1424D-01 Trust test= 1.63D+00 RLast= 3.81D-02 DXMaxT set to 8.55D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00120 0.00780 0.01273 0.01673 0.01739 Eigenvalues --- 0.01950 0.01978 0.01981 0.02073 0.02095 Eigenvalues --- 0.02115 0.04065 0.05913 0.06514 0.06808 Eigenvalues --- 0.07382 0.10003 0.11423 0.11597 0.11815 Eigenvalues --- 0.13503 0.15997 0.16002 0.16026 0.16044 Eigenvalues --- 0.19162 0.21432 0.22004 0.22956 0.23198 Eigenvalues --- 0.24736 0.26056 0.28537 0.33909 0.35882 Eigenvalues --- 0.36596 0.37221 0.37230 0.37231 0.37238 Eigenvalues --- 0.37331 0.37584 0.38622 0.39949 0.41293 Eigenvalues --- 0.43328 0.44843 0.46093 0.51118 0.60059 Eigenvalues --- 0.87859 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.44069373D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.49264 -0.49409 -0.33153 0.44567 -0.11270 Iteration 1 RMS(Cart)= 0.00148977 RMS(Int)= 0.00000379 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000335 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63689 0.00003 0.00001 0.00010 0.00011 2.63701 R2 2.64527 -0.00013 -0.00013 -0.00022 -0.00036 2.64492 R3 2.05841 0.00000 0.00004 -0.00003 0.00001 2.05843 R4 2.65628 -0.00006 -0.00016 0.00003 -0.00013 2.65615 R5 2.05659 0.00002 0.00008 0.00003 0.00011 2.05670 R6 2.66123 0.00010 0.00011 0.00017 0.00028 2.66151 R7 2.80376 -0.00002 -0.00028 0.00011 -0.00017 2.80359 R8 2.64766 -0.00010 -0.00022 -0.00004 -0.00026 2.64740 R9 2.83915 -0.00006 -0.00019 -0.00012 -0.00030 2.83885 R10 2.63787 0.00003 0.00002 0.00011 0.00013 2.63800 R11 2.05874 0.00002 0.00011 0.00001 0.00012 2.05885 R12 2.05688 -0.00001 0.00003 -0.00004 -0.00001 2.05687 R13 2.08982 -0.00001 -0.00009 0.00007 -0.00002 2.08980 R14 3.48008 0.00001 0.00011 -0.00007 0.00004 3.48012 R15 2.10275 0.00007 0.00017 0.00012 0.00029 2.10304 R16 2.09207 -0.00002 -0.00006 0.00000 -0.00006 2.09201 R17 2.70738 0.00005 0.00028 -0.00005 0.00023 2.70761 R18 2.09473 0.00012 0.00032 0.00010 0.00043 2.09515 R19 3.17284 0.00002 0.00017 0.00004 0.00022 3.17305 R20 2.76809 0.00008 0.00007 0.00010 0.00017 2.76825 A1 2.09821 0.00000 -0.00003 -0.00001 -0.00004 2.09817 A2 2.09265 -0.00003 -0.00020 -0.00002 -0.00023 2.09242 A3 2.09233 0.00003 0.00023 0.00003 0.00026 2.09259 A4 2.09933 0.00002 0.00015 0.00006 0.00022 2.09955 A5 2.09033 -0.00003 -0.00015 -0.00011 -0.00027 2.09007 A6 2.09349 0.00001 0.00000 0.00005 0.00005 2.09354 A7 2.08253 -0.00004 -0.00018 -0.00008 -0.00026 2.08227 A8 2.09660 0.00005 0.00001 0.00001 0.00002 2.09662 A9 2.10364 -0.00001 0.00016 0.00007 0.00023 2.10388 A10 2.09514 0.00000 0.00005 -0.00004 0.00001 2.09515 A11 2.08048 -0.00002 -0.00019 0.00017 -0.00002 2.08046 A12 2.10688 0.00002 0.00014 -0.00011 0.00003 2.10691 A13 2.09824 0.00002 0.00008 0.00006 0.00014 2.09838 A14 2.09309 0.00001 0.00002 0.00006 0.00008 2.09317 A15 2.09185 -0.00003 -0.00010 -0.00012 -0.00022 2.09163 A16 2.09275 0.00000 -0.00008 0.00000 -0.00007 2.09268 A17 2.09479 0.00003 0.00025 0.00003 0.00028 2.09507 A18 2.09563 -0.00003 -0.00018 -0.00003 -0.00021 2.09542 A19 1.96172 0.00003 0.00030 -0.00004 0.00026 1.96199 A20 1.98043 0.00000 0.00030 0.00014 0.00044 1.98087 A21 1.91790 0.00002 0.00044 -0.00004 0.00040 1.91830 A22 1.87184 0.00000 -0.00004 0.00000 -0.00005 1.87179 A23 1.82917 -0.00004 -0.00068 -0.00008 -0.00076 1.82841 A24 1.89547 -0.00002 -0.00043 0.00000 -0.00042 1.89504 A25 1.96462 0.00000 0.00008 0.00006 0.00014 1.96477 A26 1.90051 0.00006 0.00034 -0.00003 0.00031 1.90082 A27 1.97812 -0.00001 0.00000 -0.00008 -0.00009 1.97804 A28 1.91561 -0.00003 -0.00008 -0.00020 -0.00028 1.91534 A29 1.90206 0.00002 -0.00005 0.00017 0.00011 1.90217 A30 1.79501 -0.00003 -0.00031 0.00007 -0.00025 1.79476 A31 1.77605 0.00004 0.00022 0.00005 0.00029 1.77634 A32 1.80170 0.00002 0.00026 -0.00010 0.00016 1.80186 A33 1.91332 -0.00005 -0.00093 -0.00013 -0.00107 1.91226 A34 2.08510 -0.00007 -0.00108 0.00009 -0.00097 2.08413 D1 0.00441 0.00000 -0.00022 0.00018 -0.00005 0.00436 D2 3.13732 0.00000 -0.00022 0.00010 -0.00012 3.13719 D3 -3.13559 0.00000 0.00000 -0.00019 -0.00019 -3.13578 D4 -0.00268 0.00000 0.00000 -0.00027 -0.00027 -0.00295 D5 0.01056 0.00000 0.00020 0.00002 0.00022 0.01078 D6 -3.13697 0.00000 0.00026 -0.00011 0.00015 -3.13682 D7 -3.13263 0.00000 -0.00002 0.00039 0.00036 -3.13227 D8 0.00303 0.00000 0.00004 0.00025 0.00029 0.00332 D9 -0.01647 -0.00001 -0.00009 -0.00031 -0.00040 -0.01687 D10 3.09431 -0.00002 -0.00019 -0.00036 -0.00055 3.09376 D11 3.13383 0.00000 -0.00010 -0.00023 -0.00033 3.13350 D12 -0.03858 -0.00001 -0.00019 -0.00028 -0.00047 -0.03905 D13 0.01370 0.00001 0.00044 0.00025 0.00069 0.01439 D14 -3.08845 0.00001 0.00047 -0.00017 0.00030 -3.08815 D15 -3.09694 0.00002 0.00054 0.00030 0.00084 -3.09610 D16 0.08409 0.00002 0.00057 -0.00012 0.00045 0.08454 D17 0.33485 -0.00001 0.00055 0.00068 0.00123 0.33608 D18 2.46258 0.00002 0.00095 0.00075 0.00170 2.46428 D19 -1.69486 0.00000 0.00093 0.00082 0.00175 -1.69311 D20 -2.83794 -0.00002 0.00045 0.00063 0.00107 -2.83687 D21 -0.71021 0.00001 0.00085 0.00070 0.00154 -0.70866 D22 1.41553 -0.00001 0.00083 0.00077 0.00160 1.41713 D23 0.00111 -0.00001 -0.00047 -0.00005 -0.00052 0.00058 D24 -3.13817 -0.00001 -0.00047 -0.00020 -0.00067 -3.13884 D25 3.10266 0.00000 -0.00051 0.00037 -0.00013 3.10252 D26 -0.03662 0.00000 -0.00051 0.00023 -0.00028 -0.03690 D27 -1.28723 0.00001 -0.00032 -0.00008 -0.00040 -1.28763 D28 0.84108 0.00001 -0.00013 -0.00032 -0.00044 0.84064 D29 2.82731 0.00000 -0.00030 -0.00030 -0.00060 2.82671 D30 1.89407 0.00001 -0.00028 -0.00050 -0.00079 1.89329 D31 -2.26080 0.00001 -0.00010 -0.00073 -0.00083 -2.26162 D32 -0.27457 0.00000 -0.00027 -0.00071 -0.00099 -0.27556 D33 -0.01329 0.00000 0.00015 -0.00009 0.00007 -0.01323 D34 3.13423 0.00000 0.00009 0.00005 0.00014 3.13437 D35 3.12598 0.00000 0.00015 0.00006 0.00021 3.12620 D36 -0.00967 0.00000 0.00009 0.00020 0.00028 -0.00939 D37 0.41967 -0.00001 -0.00208 -0.00082 -0.00291 0.41676 D38 2.40347 -0.00005 -0.00293 -0.00098 -0.00391 2.39957 D39 2.59671 0.00003 -0.00152 -0.00078 -0.00231 2.59440 D40 -1.70267 0.00000 -0.00237 -0.00094 -0.00331 -1.70598 D41 -1.71853 -0.00003 -0.00254 -0.00087 -0.00342 -1.72195 D42 0.26527 -0.00006 -0.00338 -0.00103 -0.00441 0.26086 D43 -1.10256 0.00000 -0.00131 -0.00005 -0.00136 -1.10392 D44 1.05521 0.00001 -0.00104 -0.00012 -0.00116 1.05405 D45 3.07755 0.00001 -0.00130 0.00003 -0.00128 3.07628 D46 0.46250 -0.00001 0.00207 0.00059 0.00267 0.46516 D47 -1.43658 -0.00004 0.00201 0.00072 0.00272 -1.43385 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.008606 0.001800 NO RMS Displacement 0.001490 0.001200 NO Predicted change in Energy=-3.201293D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.240966 -0.338566 1.085279 2 6 0 -6.048701 -0.724478 0.471404 3 6 0 -5.170552 0.244473 -0.043980 4 6 0 -5.516475 1.606669 0.047555 5 6 0 -6.716691 1.985723 0.662735 6 6 0 -7.573866 1.017030 1.187730 7 1 0 -3.864464 -1.233843 -0.929337 8 1 0 -7.914060 -1.094806 1.487224 9 1 0 -5.795392 -1.780507 0.399519 10 6 0 -3.876113 -0.166193 -0.641336 11 6 0 -4.609893 2.635865 -0.565329 12 1 0 -6.983686 3.039839 0.730242 13 1 0 -8.502462 1.315022 1.671090 14 1 0 -3.682991 2.788476 0.020429 15 16 0 -3.415100 0.807303 -2.135076 16 8 0 -4.278402 2.227870 -1.898216 17 8 0 -1.985964 1.063564 -1.940592 18 1 0 -3.062701 -0.066751 0.111642 19 1 0 -5.102348 3.616563 -0.723295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395445 0.000000 3 C 2.429357 1.405573 0.000000 4 C 2.799050 2.428407 1.408410 0.000000 5 C 2.419861 2.797858 2.433504 1.400945 0.000000 6 C 1.399629 2.423242 2.808892 2.424981 1.395971 7 H 4.032489 2.644318 2.162208 3.428114 4.586447 8 H 1.089273 2.156061 3.415420 3.888320 3.406337 9 H 2.153867 1.088361 2.165101 3.416817 3.886201 10 C 3.785914 2.503999 1.483594 2.511653 3.794763 11 C 4.300499 3.799591 2.510956 1.502252 2.523772 12 H 3.406739 3.887323 3.420665 2.161654 1.089498 13 H 2.160764 3.408775 3.897328 3.411311 2.157683 14 H 4.855047 4.259203 2.947700 2.181528 3.203171 15 S 5.130395 4.009482 2.787664 3.133471 4.485189 16 O 4.925913 4.179164 2.857968 2.388459 3.544341 17 O 6.223898 5.051797 3.796004 4.088055 5.477907 18 H 4.298807 3.078673 2.136378 2.970765 4.227055 19 H 4.846408 4.600818 3.440510 2.192118 2.680825 6 7 8 9 10 6 C 0.000000 7 H 4.827843 0.000000 8 H 2.159926 4.717874 0.000000 9 H 3.407413 2.406903 2.478315 0.000000 10 C 4.291722 1.105874 4.658123 2.715331 0.000000 11 C 3.805126 3.957627 5.389657 4.673402 2.897541 12 H 2.156239 5.545098 4.305103 4.975657 4.670855 13 H 1.088451 5.896606 2.487427 4.304349 5.380002 14 H 4.431650 4.136912 5.927336 5.047926 3.034024 15 S 5.327322 2.412885 6.081096 4.334366 1.841600 16 O 4.674321 3.618498 5.976570 4.862914 2.733701 17 O 6.404156 3.135200 7.179889 5.298736 2.602505 18 H 4.762683 1.757431 5.146339 3.238430 1.112880 19 H 4.064233 5.010115 5.915160 5.556023 3.977388 11 12 13 14 15 11 C 0.000000 12 H 2.734337 0.000000 13 H 4.679561 2.483318 0.000000 14 H 1.107045 3.385499 5.303116 0.000000 15 S 2.689846 5.092060 6.373847 2.939901 0.000000 16 O 1.432806 3.858322 5.604990 2.085664 1.679108 17 O 3.353875 6.001354 7.454678 3.114615 1.464897 18 H 3.186883 5.040604 5.825132 2.923252 2.436370 19 H 1.108708 2.446388 4.752993 1.803726 3.568175 16 17 18 19 16 O 0.000000 17 O 2.571512 0.000000 18 H 3.283709 2.578496 0.000000 19 H 1.996946 4.208499 4.292328 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997803 -0.931369 -0.162618 2 6 0 -1.724867 -1.489930 -0.040522 3 6 0 -0.605280 -0.665125 0.164070 4 6 0 -0.779434 0.731194 0.223908 5 6 0 -2.060341 1.284312 0.097475 6 6 0 -3.168525 0.455771 -0.087408 7 1 0 0.789857 -2.307219 -0.015547 8 1 0 -3.861526 -1.577197 -0.315605 9 1 0 -1.601322 -2.569830 -0.096057 10 6 0 0.737712 -1.266237 0.354040 11 6 0 0.426511 1.614480 0.373125 12 1 0 -2.192624 2.364855 0.141462 13 1 0 -4.163285 0.888054 -0.178574 14 1 0 0.853603 1.581653 1.393940 15 16 0 2.087141 -0.324905 -0.473260 16 8 0 1.417988 1.211439 -0.579484 17 8 0 3.158113 -0.325467 0.526210 18 1 0 0.970259 -1.338909 1.439923 19 1 0 0.234149 2.670723 0.096392 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255447 0.6885958 0.5673387 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1031395048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_PRODUCTOPTPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000046 0.000025 0.000079 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677336565E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9977 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 -0.000049854 0.000037096 0.000021573 2 6 0.000070767 0.000025863 -0.000034040 3 6 -0.000008641 -0.000105384 0.000019754 4 6 -0.000046377 0.000062306 0.000027566 5 6 0.000067678 0.000024460 -0.000031596 6 6 -0.000033277 -0.000061151 0.000014608 7 1 -0.000002238 -0.000002679 0.000005201 8 1 0.000010060 -0.000005255 -0.000004280 9 1 -0.000007782 -0.000003541 0.000000197 10 6 -0.000010119 0.000029293 -0.000038595 11 6 0.000012091 -0.000009411 -0.000004551 12 1 -0.000010043 -0.000003304 0.000003374 13 1 0.000009407 0.000009770 -0.000000423 14 1 0.000000400 0.000001056 -0.000002609 15 16 -0.000047062 -0.000046103 0.000007453 16 8 0.000010701 0.000026993 0.000001353 17 8 0.000041805 0.000015069 0.000008506 18 1 0.000007330 -0.000006153 0.000013132 19 1 -0.000014844 0.000011074 -0.000006622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105384 RMS 0.000030199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060381 RMS 0.000012793 Search for a local minimum. Step number 11 out of a maximum of 111 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 4 5 6 7 8 9 10 11 DE= -5.43D-07 DEPred=-3.20D-07 R= 1.69D+00 Trust test= 1.69D+00 RLast= 1.08D-02 DXMaxT set to 8.55D-01 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00115 0.00820 0.01252 0.01641 0.01826 Eigenvalues --- 0.01948 0.01979 0.01993 0.02074 0.02089 Eigenvalues --- 0.02100 0.04058 0.05237 0.06304 0.06795 Eigenvalues --- 0.07093 0.10091 0.11436 0.11541 0.11718 Eigenvalues --- 0.12769 0.15810 0.16001 0.16003 0.16050 Eigenvalues --- 0.19010 0.21452 0.22004 0.22657 0.23066 Eigenvalues --- 0.24612 0.26048 0.28629 0.32763 0.35329 Eigenvalues --- 0.36419 0.37027 0.37222 0.37230 0.37231 Eigenvalues --- 0.37245 0.37388 0.37815 0.39906 0.41281 Eigenvalues --- 0.41832 0.44434 0.46352 0.50721 0.61264 Eigenvalues --- 0.87178 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.03262569D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.32034 -0.31764 -0.12035 0.18892 -0.07127 Iteration 1 RMS(Cart)= 0.00044523 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63701 0.00004 0.00007 0.00005 0.00012 2.63713 R2 2.64492 -0.00002 -0.00006 -0.00006 -0.00011 2.64480 R3 2.05843 0.00000 0.00000 -0.00001 -0.00002 2.05841 R4 2.65615 -0.00005 -0.00004 -0.00011 -0.00014 2.65600 R5 2.05670 0.00000 0.00003 -0.00001 0.00002 2.05672 R6 2.66151 0.00006 0.00011 0.00005 0.00016 2.66167 R7 2.80359 -0.00001 -0.00009 0.00002 -0.00007 2.80352 R8 2.64740 -0.00003 -0.00004 -0.00008 -0.00012 2.64728 R9 2.83885 0.00001 -0.00007 0.00011 0.00004 2.83888 R10 2.63800 0.00004 0.00009 0.00005 0.00014 2.63814 R11 2.05885 0.00000 0.00002 -0.00001 0.00001 2.05886 R12 2.05687 -0.00001 -0.00001 -0.00001 -0.00002 2.05685 R13 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 R14 3.48012 -0.00002 -0.00001 -0.00011 -0.00013 3.47999 R15 2.10304 0.00001 0.00007 0.00000 0.00008 2.10312 R16 2.09201 0.00000 -0.00001 0.00000 -0.00002 2.09200 R17 2.70761 0.00000 0.00004 -0.00003 0.00001 2.70763 R18 2.09515 0.00002 0.00013 -0.00003 0.00010 2.09526 R19 3.17305 0.00002 -0.00002 0.00005 0.00003 3.17309 R20 2.76825 0.00004 0.00005 0.00004 0.00009 2.76834 A1 2.09817 0.00000 -0.00001 -0.00001 -0.00002 2.09815 A2 2.09242 -0.00001 -0.00006 -0.00005 -0.00011 2.09231 A3 2.09259 0.00001 0.00007 0.00006 0.00013 2.09272 A4 2.09955 0.00000 0.00006 0.00000 0.00005 2.09960 A5 2.09007 -0.00001 -0.00005 -0.00005 -0.00011 2.08996 A6 2.09354 0.00001 0.00000 0.00005 0.00005 2.09359 A7 2.08227 0.00000 -0.00005 0.00003 -0.00002 2.08225 A8 2.09662 0.00001 0.00000 -0.00001 -0.00001 2.09661 A9 2.10388 -0.00001 0.00005 -0.00002 0.00003 2.10391 A10 2.09515 0.00000 -0.00001 -0.00002 -0.00003 2.09512 A11 2.08046 0.00000 0.00004 0.00003 0.00007 2.08053 A12 2.10691 0.00001 -0.00003 -0.00001 -0.00004 2.10687 A13 2.09838 0.00000 0.00003 0.00001 0.00005 2.09842 A14 2.09317 0.00001 0.00003 0.00006 0.00008 2.09326 A15 2.09163 -0.00001 -0.00006 -0.00007 -0.00013 2.09150 A16 2.09268 0.00000 -0.00002 0.00000 -0.00003 2.09265 A17 2.09507 0.00001 0.00008 0.00006 0.00014 2.09521 A18 2.09542 -0.00001 -0.00005 -0.00006 -0.00011 2.09531 A19 1.96199 -0.00001 0.00003 -0.00008 -0.00005 1.96194 A20 1.98087 0.00001 0.00011 0.00009 0.00020 1.98107 A21 1.91830 -0.00001 0.00007 -0.00009 -0.00002 1.91829 A22 1.87179 0.00000 0.00001 0.00001 0.00001 1.87180 A23 1.82841 0.00000 -0.00018 0.00002 -0.00016 1.82825 A24 1.89504 0.00000 -0.00006 0.00005 -0.00001 1.89503 A25 1.96477 0.00000 0.00002 0.00002 0.00004 1.96481 A26 1.90082 0.00000 0.00014 0.00005 0.00019 1.90101 A27 1.97804 0.00000 -0.00009 -0.00002 -0.00012 1.97792 A28 1.91534 -0.00001 -0.00012 0.00005 -0.00008 1.91526 A29 1.90217 0.00000 0.00009 -0.00002 0.00007 1.90224 A30 1.79476 0.00000 -0.00005 -0.00008 -0.00013 1.79463 A31 1.77634 0.00001 0.00009 0.00003 0.00012 1.77646 A32 1.80186 0.00000 0.00000 0.00001 0.00001 1.80186 A33 1.91226 -0.00001 -0.00018 -0.00003 -0.00021 1.91205 A34 2.08413 -0.00001 -0.00007 -0.00002 -0.00010 2.08404 D1 0.00436 0.00000 0.00002 -0.00005 -0.00003 0.00434 D2 3.13719 0.00000 0.00001 0.00002 0.00003 3.13722 D3 -3.13578 0.00000 -0.00007 0.00010 0.00003 -3.13575 D4 -0.00295 0.00000 -0.00008 0.00017 0.00009 -0.00286 D5 0.01078 0.00000 0.00007 0.00001 0.00008 0.01086 D6 -3.13682 0.00000 0.00001 0.00016 0.00018 -3.13664 D7 -3.13227 0.00000 0.00016 -0.00013 0.00003 -3.13224 D8 0.00332 0.00000 0.00010 0.00002 0.00012 0.00344 D9 -0.01687 0.00000 -0.00015 0.00005 -0.00010 -0.01697 D10 3.09376 0.00000 -0.00018 0.00006 -0.00012 3.09364 D11 3.13350 0.00000 -0.00013 -0.00002 -0.00016 3.13335 D12 -0.03905 0.00000 -0.00016 -0.00001 -0.00017 -0.03923 D13 0.01439 0.00000 0.00018 -0.00001 0.00017 0.01456 D14 -3.08815 0.00000 0.00003 0.00013 0.00016 -3.08799 D15 -3.09610 0.00000 0.00022 -0.00002 0.00019 -3.09591 D16 0.08454 0.00000 0.00006 0.00011 0.00018 0.08472 D17 0.33608 0.00000 0.00026 0.00008 0.00035 0.33642 D18 2.46428 0.00000 0.00038 0.00010 0.00048 2.46476 D19 -1.69311 0.00001 0.00042 0.00017 0.00058 -1.69252 D20 -2.83687 0.00000 0.00023 0.00010 0.00033 -2.83654 D21 -0.70866 0.00000 0.00035 0.00011 0.00046 -0.70821 D22 1.41713 0.00001 0.00039 0.00018 0.00057 1.41770 D23 0.00058 0.00000 -0.00010 -0.00002 -0.00012 0.00047 D24 -3.13884 0.00000 -0.00013 0.00007 -0.00007 -3.13890 D25 3.10252 0.00000 0.00006 -0.00016 -0.00010 3.10242 D26 -0.03690 0.00000 0.00002 -0.00007 -0.00005 -0.03695 D27 -1.28763 0.00000 -0.00021 -0.00031 -0.00052 -1.28815 D28 0.84064 -0.00001 -0.00025 -0.00020 -0.00045 0.84019 D29 2.82671 0.00000 -0.00027 -0.00028 -0.00055 2.82616 D30 1.89329 0.00000 -0.00036 -0.00017 -0.00053 1.89275 D31 -2.26162 0.00000 -0.00040 -0.00006 -0.00047 -2.26209 D32 -0.27556 0.00000 -0.00043 -0.00014 -0.00057 -0.27613 D33 -0.01323 0.00000 -0.00003 0.00002 -0.00001 -0.01324 D34 3.13437 0.00000 0.00002 -0.00013 -0.00010 3.13427 D35 3.12620 0.00000 0.00001 -0.00007 -0.00006 3.12613 D36 -0.00939 0.00000 0.00006 -0.00022 -0.00016 -0.00955 D37 0.41676 0.00000 -0.00046 -0.00022 -0.00068 0.41608 D38 2.39957 0.00000 -0.00062 -0.00023 -0.00086 2.39871 D39 2.59440 0.00000 -0.00034 -0.00025 -0.00059 2.59380 D40 -1.70598 0.00000 -0.00050 -0.00027 -0.00078 -1.70676 D41 -1.72195 0.00000 -0.00057 -0.00021 -0.00078 -1.72273 D42 0.26086 0.00000 -0.00073 -0.00022 -0.00096 0.25990 D43 -1.10392 0.00001 0.00007 0.00003 0.00010 -1.10382 D44 1.05405 0.00001 0.00011 0.00012 0.00023 1.05428 D45 3.07628 0.00001 0.00014 0.00007 0.00021 3.07649 D46 0.46516 0.00000 0.00025 0.00018 0.00042 0.46559 D47 -1.43385 0.00000 0.00027 0.00017 0.00043 -1.43342 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002353 0.001800 NO RMS Displacement 0.000445 0.001200 YES Predicted change in Energy=-4.037505D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.240958 -0.338526 1.085370 2 6 0 -6.048733 -0.724462 0.471286 3 6 0 -5.170604 0.244381 -0.044129 4 6 0 -5.516496 1.606670 0.047430 5 6 0 -6.716521 1.985722 0.662840 6 6 0 -7.573727 1.017029 1.187977 7 1 0 -3.864840 -1.233941 -0.929792 8 1 0 -7.913941 -1.094844 1.487331 9 1 0 -5.795601 -1.780535 0.399296 10 6 0 -3.876245 -0.166363 -0.641514 11 6 0 -4.610068 2.635907 -0.565662 12 1 0 -6.983553 3.039826 0.730475 13 1 0 -8.502122 1.315195 1.671588 14 1 0 -3.683279 2.788963 0.020142 15 16 0 -3.414567 0.807374 -2.134811 16 8 0 -4.278207 2.227836 -1.898441 17 8 0 -1.985602 1.064110 -1.939347 18 1 0 -3.062879 -0.067512 0.111650 19 1 0 -5.102885 3.616424 -0.724000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395509 0.000000 3 C 2.429385 1.405497 0.000000 4 C 2.799085 2.428396 1.408494 0.000000 5 C 2.419853 2.797808 2.433501 1.400882 0.000000 6 C 1.399568 2.423230 2.808927 2.425021 1.396044 7 H 4.032470 2.644235 2.162142 3.428120 4.586370 8 H 1.089265 2.156045 3.415376 3.888347 3.406389 9 H 2.153868 1.088370 2.165071 3.416851 3.886160 10 C 3.785903 2.503897 1.483559 2.511716 3.794730 11 C 4.300551 3.799618 2.511094 1.502272 2.523708 12 H 3.406680 3.887278 3.420717 2.161652 1.089503 13 H 2.160782 3.408818 3.897350 3.411277 2.157672 14 H 4.855201 4.259467 2.948078 2.181570 3.202938 15 S 5.130684 4.009625 2.787755 3.133553 4.485338 16 O 4.926178 4.179286 2.858136 2.388644 3.544595 17 O 6.223750 5.051651 3.795793 4.087648 5.477439 18 H 4.298595 3.078351 2.136364 2.971069 4.227136 19 H 4.846318 4.600720 3.440564 2.192096 2.680734 6 7 8 9 10 6 C 0.000000 7 H 4.827800 0.000000 8 H 2.159946 4.717738 0.000000 9 H 3.407362 2.406881 2.478176 0.000000 10 C 4.291716 1.105874 4.658009 2.715283 0.000000 11 C 3.805167 3.957737 5.389700 4.673499 2.897752 12 H 2.156229 5.545082 4.305108 4.975619 4.670906 13 H 1.088439 5.896580 2.487608 4.304361 5.379981 14 H 4.431611 4.137523 5.927487 5.048364 3.034630 15 S 5.327616 2.412837 6.081341 4.334546 1.841534 16 O 4.674664 3.618433 5.976807 4.863036 2.733794 17 O 6.403867 3.135566 7.179722 5.298806 2.602492 18 H 4.762611 1.757356 5.145942 3.238048 1.112921 19 H 4.064182 5.010105 5.915071 5.555971 3.977553 11 12 13 14 15 11 C 0.000000 12 H 2.734328 0.000000 13 H 4.679493 2.483163 0.000000 14 H 1.107037 3.385160 5.302878 0.000000 15 S 2.689793 5.092285 6.374149 2.939852 0.000000 16 O 1.432813 3.858681 5.605308 2.085610 1.679124 17 O 3.353413 6.000909 7.454323 3.113972 1.464945 18 H 3.187636 5.040851 5.825002 2.924503 2.436329 19 H 1.108762 2.446400 4.752821 1.803807 3.568133 16 17 18 19 16 O 0.000000 17 O 2.571376 0.000000 18 H 3.284222 2.578310 0.000000 19 H 1.996893 4.208186 4.293171 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997953 -0.931206 -0.162471 2 6 0 -1.724947 -1.489839 -0.040701 3 6 0 -0.605316 -0.665195 0.163773 4 6 0 -0.779377 0.731216 0.223728 5 6 0 -2.060249 1.284353 0.097721 6 6 0 -3.168595 0.455869 -0.087000 7 1 0 0.789646 -2.307284 -0.016458 8 1 0 -3.861648 -1.577085 -0.315344 9 1 0 -1.601544 -2.569751 -0.096479 10 6 0 0.737609 -1.266438 0.353526 11 6 0 0.426621 1.614515 0.372624 12 1 0 -2.192582 2.364888 0.141841 13 1 0 -4.163305 0.888327 -0.177722 14 1 0 0.853734 1.582085 1.393434 15 16 0 2.087318 -0.325033 -0.473086 16 8 0 1.418226 1.211322 -0.579800 17 8 0 3.157727 -0.325225 0.527057 18 1 0 0.970033 -1.339742 1.439435 19 1 0 0.234187 2.670677 0.095416 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255028 0.6885863 0.5673300 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1021005264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_PRODUCTOPTPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 0.000010 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677915502E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9977 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 -0.000023713 0.000022614 0.000013004 2 6 0.000032604 0.000002765 -0.000017471 3 6 -0.000020181 -0.000031917 0.000015362 4 6 -0.000011950 0.000028838 0.000004159 5 6 0.000028732 0.000014440 -0.000017703 6 6 -0.000007898 -0.000031031 0.000008549 7 1 -0.000004378 -0.000007900 -0.000003153 8 1 0.000002581 -0.000001692 -0.000002071 9 1 -0.000004714 -0.000000698 0.000002106 10 6 0.000023940 0.000013266 -0.000026145 11 6 -0.000004318 0.000007199 -0.000015921 12 1 -0.000004354 -0.000002984 0.000001595 13 1 0.000001540 0.000003339 -0.000001113 14 1 -0.000000994 0.000000778 0.000003695 15 16 -0.000010633 -0.000022257 0.000000218 16 8 -0.000006310 0.000005714 0.000021460 17 8 0.000013620 0.000001541 0.000002405 18 1 -0.000002365 0.000001635 0.000007578 19 1 -0.000001210 -0.000003650 0.000003448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032604 RMS 0.000013952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023958 RMS 0.000006186 Search for a local minimum. Step number 12 out of a maximum of 111 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 4 5 6 7 8 9 10 11 12 DE= -5.79D-08 DEPred=-4.04D-08 R= 1.43D+00 Trust test= 1.43D+00 RLast= 2.81D-03 DXMaxT set to 8.55D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00112 0.00713 0.01250 0.01631 0.01767 Eigenvalues --- 0.01939 0.01980 0.01991 0.02075 0.02093 Eigenvalues --- 0.02106 0.04058 0.05431 0.06259 0.06782 Eigenvalues --- 0.07077 0.09987 0.11244 0.11622 0.11870 Eigenvalues --- 0.12343 0.15051 0.15999 0.16002 0.16073 Eigenvalues --- 0.19469 0.21356 0.22005 0.22259 0.23043 Eigenvalues --- 0.24539 0.25995 0.29143 0.31273 0.34535 Eigenvalues --- 0.35938 0.36960 0.37221 0.37230 0.37231 Eigenvalues --- 0.37258 0.37405 0.38494 0.38537 0.40028 Eigenvalues --- 0.41351 0.44670 0.46916 0.50183 0.61691 Eigenvalues --- 0.86240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-7.66211513D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.45176 -0.44713 -0.06185 0.09175 -0.03454 Iteration 1 RMS(Cart)= 0.00017716 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63713 0.00002 0.00003 0.00006 0.00009 2.63722 R2 2.64480 -0.00002 -0.00006 -0.00001 -0.00008 2.64472 R3 2.05841 0.00000 -0.00001 0.00001 -0.00001 2.05841 R4 2.65600 -0.00001 -0.00006 -0.00002 -0.00007 2.65593 R5 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R6 2.66167 0.00002 0.00005 0.00004 0.00009 2.66176 R7 2.80352 0.00002 0.00001 0.00004 0.00005 2.80357 R8 2.64728 -0.00002 -0.00005 -0.00002 -0.00007 2.64721 R9 2.83888 -0.00001 0.00002 -0.00005 -0.00003 2.83885 R10 2.63814 0.00002 0.00004 0.00005 0.00009 2.63823 R11 2.05886 0.00000 -0.00001 0.00001 0.00000 2.05886 R12 2.05685 0.00000 -0.00002 0.00001 -0.00001 2.05684 R13 2.08980 0.00001 0.00001 0.00002 0.00003 2.08983 R14 3.47999 -0.00001 -0.00007 -0.00005 -0.00011 3.47988 R15 2.10312 0.00000 0.00002 0.00001 0.00003 2.10315 R16 2.09200 0.00000 0.00000 0.00000 0.00000 2.09199 R17 2.70763 -0.00001 -0.00001 -0.00003 -0.00004 2.70759 R18 2.09526 0.00000 0.00002 -0.00001 0.00001 2.09527 R19 3.17309 0.00002 -0.00001 0.00004 0.00003 3.17312 R20 2.76834 0.00001 0.00003 0.00001 0.00004 2.76839 A1 2.09815 0.00000 -0.00001 0.00000 -0.00001 2.09815 A2 2.09231 0.00000 -0.00003 -0.00002 -0.00006 2.09226 A3 2.09272 0.00000 0.00004 0.00002 0.00006 2.09278 A4 2.09960 0.00000 0.00001 0.00000 0.00001 2.09961 A5 2.08996 0.00000 -0.00004 -0.00003 -0.00007 2.08989 A6 2.09359 0.00001 0.00003 0.00003 0.00006 2.09365 A7 2.08225 0.00000 0.00000 0.00000 0.00000 2.08224 A8 2.09661 0.00000 0.00000 0.00000 0.00000 2.09661 A9 2.10391 0.00000 0.00001 0.00000 0.00000 2.10391 A10 2.09512 0.00000 -0.00002 0.00001 -0.00001 2.09511 A11 2.08053 0.00000 0.00005 0.00000 0.00005 2.08058 A12 2.10687 0.00000 -0.00003 -0.00001 -0.00004 2.10683 A13 2.09842 0.00000 0.00002 0.00000 0.00001 2.09844 A14 2.09326 0.00001 0.00004 0.00003 0.00006 2.09332 A15 2.09150 -0.00001 -0.00005 -0.00003 -0.00008 2.09143 A16 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09521 0.00000 0.00004 0.00002 0.00006 2.09527 A18 2.09531 0.00000 -0.00004 -0.00002 -0.00006 2.09525 A19 1.96194 0.00000 -0.00004 -0.00001 -0.00005 1.96189 A20 1.98107 0.00000 0.00007 0.00001 0.00008 1.98115 A21 1.91829 0.00000 -0.00004 -0.00004 -0.00008 1.91821 A22 1.87180 0.00000 0.00000 0.00000 0.00000 1.87181 A23 1.82825 0.00000 -0.00002 0.00002 0.00000 1.82825 A24 1.89503 0.00000 0.00002 0.00002 0.00004 1.89507 A25 1.96481 0.00000 0.00001 -0.00003 -0.00002 1.96479 A26 1.90101 0.00000 0.00007 -0.00002 0.00005 1.90106 A27 1.97792 0.00000 -0.00006 -0.00001 -0.00007 1.97785 A28 1.91526 0.00000 -0.00003 0.00004 0.00001 1.91527 A29 1.90224 0.00000 0.00004 -0.00001 0.00003 1.90227 A30 1.79463 0.00001 -0.00004 0.00005 0.00001 1.79464 A31 1.77646 0.00000 0.00004 -0.00002 0.00001 1.77647 A32 1.80186 0.00000 -0.00002 0.00002 0.00000 1.80186 A33 1.91205 0.00000 -0.00002 -0.00001 -0.00003 1.91202 A34 2.08404 0.00001 0.00005 0.00002 0.00007 2.08410 D1 0.00434 0.00000 0.00000 0.00002 0.00002 0.00436 D2 3.13722 0.00000 0.00003 -0.00002 0.00001 3.13723 D3 -3.13575 0.00000 0.00003 -0.00003 0.00000 -3.13575 D4 -0.00286 0.00000 0.00006 -0.00007 -0.00001 -0.00288 D5 0.01086 0.00000 0.00002 0.00002 0.00004 0.01090 D6 -3.13664 0.00000 0.00008 -0.00007 0.00001 -3.13664 D7 -3.13224 0.00000 -0.00001 0.00007 0.00006 -3.13218 D8 0.00344 0.00000 0.00005 -0.00002 0.00003 0.00347 D9 -0.01697 0.00000 -0.00004 -0.00003 -0.00006 -0.01703 D10 3.09364 0.00000 -0.00003 -0.00007 -0.00010 3.09354 D11 3.13335 0.00000 -0.00006 0.00001 -0.00005 3.13330 D12 -0.03923 0.00000 -0.00006 -0.00003 -0.00009 -0.03931 D13 0.01456 0.00000 0.00005 -0.00001 0.00004 0.01460 D14 -3.08799 0.00000 0.00004 -0.00005 -0.00001 -3.08800 D15 -3.09591 0.00000 0.00004 0.00004 0.00008 -3.09584 D16 0.08472 0.00000 0.00003 -0.00001 0.00003 0.08475 D17 0.33642 0.00000 0.00013 0.00006 0.00019 0.33662 D18 2.46476 0.00000 0.00016 0.00006 0.00022 2.46498 D19 -1.69252 0.00000 0.00021 0.00007 0.00027 -1.69225 D20 -2.83654 0.00000 0.00013 0.00002 0.00016 -2.83638 D21 -0.70821 0.00000 0.00016 0.00002 0.00018 -0.70802 D22 1.41770 0.00000 0.00021 0.00003 0.00024 1.41793 D23 0.00047 0.00000 -0.00002 0.00004 0.00002 0.00049 D24 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D25 3.10242 0.00000 -0.00001 0.00008 0.00007 3.10249 D26 -0.03695 0.00000 0.00001 0.00004 0.00006 -0.03689 D27 -1.28815 0.00000 -0.00023 -0.00001 -0.00025 -1.28840 D28 0.84019 -0.00001 -0.00021 -0.00001 -0.00022 0.83998 D29 2.82616 0.00000 -0.00025 0.00003 -0.00021 2.82594 D30 1.89275 0.00000 -0.00024 -0.00005 -0.00030 1.89246 D31 -2.26209 0.00000 -0.00022 -0.00005 -0.00027 -2.26236 D32 -0.27613 0.00000 -0.00026 -0.00001 -0.00026 -0.27639 D33 -0.01324 0.00000 -0.00001 -0.00005 -0.00006 -0.01330 D34 3.13427 0.00000 -0.00007 0.00004 -0.00003 3.13424 D35 3.12613 0.00000 -0.00003 -0.00001 -0.00004 3.12609 D36 -0.00955 0.00000 -0.00009 0.00008 -0.00001 -0.00956 D37 0.41608 0.00000 -0.00016 -0.00004 -0.00021 0.41587 D38 2.39871 0.00000 -0.00018 -0.00006 -0.00023 2.39847 D39 2.59380 0.00000 -0.00016 -0.00005 -0.00022 2.59359 D40 -1.70676 0.00000 -0.00017 -0.00007 -0.00024 -1.70700 D41 -1.72273 0.00000 -0.00018 -0.00002 -0.00019 -1.72292 D42 0.25990 0.00000 -0.00019 -0.00003 -0.00022 0.25968 D43 -1.10382 0.00000 0.00016 -0.00005 0.00011 -1.10371 D44 1.05428 0.00000 0.00020 -0.00008 0.00012 1.05440 D45 3.07649 0.00000 0.00021 -0.00005 0.00016 3.07665 D46 0.46559 0.00000 0.00003 0.00006 0.00009 0.46568 D47 -1.43342 0.00000 0.00004 0.00006 0.00010 -1.43332 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000791 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-9.974549D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3996 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4055 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4085 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4009 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.396 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1059 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8415 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1129 -DE/DX = 0.0 ! ! R16 R(11,14) 1.107 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,19) 1.1088 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6791 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4649 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2153 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8806 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9041 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2983 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.746 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9538 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3039 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.127 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.545 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0414 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2055 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7147 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2308 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9348 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8343 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9002 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0466 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0524 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.4107 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.5069 -DE/DX = 0.0 ! ! A21 A(3,10,18) 109.9097 -DE/DX = 0.0 ! ! A22 A(7,10,15) 107.2465 -DE/DX = 0.0 ! ! A23 A(7,10,18) 104.7512 -DE/DX = 0.0 ! ! A24 A(15,10,18) 108.5772 -DE/DX = 0.0 ! ! A25 A(4,11,14) 112.5752 -DE/DX = 0.0 ! ! A26 A(4,11,16) 108.9196 -DE/DX = 0.0 ! ! A27 A(4,11,19) 113.3266 -DE/DX = 0.0 ! ! A28 A(14,11,16) 109.7364 -DE/DX = 0.0 ! ! A29 A(14,11,19) 108.9903 -DE/DX = 0.0 ! ! A30 A(16,11,19) 102.825 -DE/DX = 0.0 ! ! A31 A(10,15,16) 101.7835 -DE/DX = 0.0 ! ! A32 A(10,15,17) 103.2392 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.5524 -DE/DX = 0.0 ! ! A34 A(11,16,15) 119.4064 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2485 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.7495 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.6651 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.164 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6222 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7165 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4643 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.197 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9724 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.2525 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5277 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.2475 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8344 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.9287 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -177.3828 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8541 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 19.2757 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 141.2203 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -96.9745 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -162.5217 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -40.5772 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 81.228 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0267 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8459 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.7556 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.117 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -73.8055 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 48.1395 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 161.9268 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 108.4469 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -129.6081 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -15.8209 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7584 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.5803 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.1142 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.547 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) 23.8397 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) 137.4358 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 148.614 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) -97.7899 -DE/DX = 0.0 ! ! D41 D(18,10,15,16) -98.7049 -DE/DX = 0.0 ! ! D42 D(18,10,15,17) 14.8912 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) -63.2443 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) 60.4058 -DE/DX = 0.0 ! ! D45 D(19,11,16,15) 176.2697 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) 26.6762 -DE/DX = 0.0 ! ! D47 D(17,15,16,11) -82.1289 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.240958 -0.338526 1.085370 2 6 0 -6.048733 -0.724462 0.471286 3 6 0 -5.170604 0.244381 -0.044129 4 6 0 -5.516496 1.606670 0.047430 5 6 0 -6.716521 1.985722 0.662840 6 6 0 -7.573727 1.017029 1.187977 7 1 0 -3.864840 -1.233941 -0.929792 8 1 0 -7.913941 -1.094844 1.487331 9 1 0 -5.795601 -1.780535 0.399296 10 6 0 -3.876245 -0.166363 -0.641514 11 6 0 -4.610068 2.635907 -0.565662 12 1 0 -6.983553 3.039826 0.730475 13 1 0 -8.502122 1.315195 1.671588 14 1 0 -3.683279 2.788963 0.020142 15 16 0 -3.414567 0.807374 -2.134811 16 8 0 -4.278207 2.227836 -1.898441 17 8 0 -1.985602 1.064110 -1.939347 18 1 0 -3.062879 -0.067512 0.111650 19 1 0 -5.102885 3.616424 -0.724000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395509 0.000000 3 C 2.429385 1.405497 0.000000 4 C 2.799085 2.428396 1.408494 0.000000 5 C 2.419853 2.797808 2.433501 1.400882 0.000000 6 C 1.399568 2.423230 2.808927 2.425021 1.396044 7 H 4.032470 2.644235 2.162142 3.428120 4.586370 8 H 1.089265 2.156045 3.415376 3.888347 3.406389 9 H 2.153868 1.088370 2.165071 3.416851 3.886160 10 C 3.785903 2.503897 1.483559 2.511716 3.794730 11 C 4.300551 3.799618 2.511094 1.502272 2.523708 12 H 3.406680 3.887278 3.420717 2.161652 1.089503 13 H 2.160782 3.408818 3.897350 3.411277 2.157672 14 H 4.855201 4.259467 2.948078 2.181570 3.202938 15 S 5.130684 4.009625 2.787755 3.133553 4.485338 16 O 4.926178 4.179286 2.858136 2.388644 3.544595 17 O 6.223750 5.051651 3.795793 4.087648 5.477439 18 H 4.298595 3.078351 2.136364 2.971069 4.227136 19 H 4.846318 4.600720 3.440564 2.192096 2.680734 6 7 8 9 10 6 C 0.000000 7 H 4.827800 0.000000 8 H 2.159946 4.717738 0.000000 9 H 3.407362 2.406881 2.478176 0.000000 10 C 4.291716 1.105874 4.658009 2.715283 0.000000 11 C 3.805167 3.957737 5.389700 4.673499 2.897752 12 H 2.156229 5.545082 4.305108 4.975619 4.670906 13 H 1.088439 5.896580 2.487608 4.304361 5.379981 14 H 4.431611 4.137523 5.927487 5.048364 3.034630 15 S 5.327616 2.412837 6.081341 4.334546 1.841534 16 O 4.674664 3.618433 5.976807 4.863036 2.733794 17 O 6.403867 3.135566 7.179722 5.298806 2.602492 18 H 4.762611 1.757356 5.145942 3.238048 1.112921 19 H 4.064182 5.010105 5.915071 5.555971 3.977553 11 12 13 14 15 11 C 0.000000 12 H 2.734328 0.000000 13 H 4.679493 2.483163 0.000000 14 H 1.107037 3.385160 5.302878 0.000000 15 S 2.689793 5.092285 6.374149 2.939852 0.000000 16 O 1.432813 3.858681 5.605308 2.085610 1.679124 17 O 3.353413 6.000909 7.454323 3.113972 1.464945 18 H 3.187636 5.040851 5.825002 2.924503 2.436329 19 H 1.108762 2.446400 4.752821 1.803807 3.568133 16 17 18 19 16 O 0.000000 17 O 2.571376 0.000000 18 H 3.284222 2.578310 0.000000 19 H 1.996893 4.208186 4.293171 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997953 -0.931206 -0.162471 2 6 0 -1.724947 -1.489839 -0.040701 3 6 0 -0.605316 -0.665195 0.163773 4 6 0 -0.779377 0.731216 0.223728 5 6 0 -2.060249 1.284353 0.097721 6 6 0 -3.168595 0.455869 -0.087000 7 1 0 0.789646 -2.307284 -0.016458 8 1 0 -3.861648 -1.577085 -0.315344 9 1 0 -1.601544 -2.569751 -0.096479 10 6 0 0.737609 -1.266438 0.353526 11 6 0 0.426621 1.614515 0.372624 12 1 0 -2.192582 2.364888 0.141841 13 1 0 -4.163305 0.888327 -0.177722 14 1 0 0.853734 1.582085 1.393434 15 16 0 2.087318 -0.325033 -0.473086 16 8 0 1.418226 1.211322 -0.579800 17 8 0 3.157727 -0.325225 0.527057 18 1 0 0.970033 -1.339742 1.439435 19 1 0 0.234187 2.670677 0.095416 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255028 0.6885863 0.5673300 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16077 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60932 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47522 -0.46836 -0.45468 -0.44918 -0.40691 Alpha occ. eigenvalues -- -0.39930 -0.36566 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01080 0.03006 0.04474 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13385 0.15744 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17636 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20470 0.20769 Alpha virt. eigenvalues -- 0.20974 0.21366 0.21552 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22961 0.23362 0.26550 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16077 -1.11126 -1.07100 -1.00381 -0.98288 1 1 C 1S 0.02879 0.30693 -0.21960 -0.15109 0.36048 2 1PX 0.01698 0.09890 -0.04658 0.06039 0.04436 3 1PY 0.00711 0.06948 -0.03946 -0.11447 -0.02424 4 1PZ 0.00255 0.01735 -0.00895 0.00023 0.00384 5 2 C 1S 0.05806 0.32379 -0.18365 0.18932 0.29228 6 1PX 0.02541 -0.00044 0.03881 0.16877 -0.10612 7 1PY 0.02355 0.12509 -0.04906 -0.00472 0.00591 8 1PZ 0.00426 0.00907 -0.00015 0.02324 -0.01416 9 3 C 1S 0.15796 0.36642 -0.05446 0.40560 -0.04513 10 1PX 0.04854 -0.09677 0.08983 0.10185 -0.07735 11 1PY 0.02178 0.06033 0.05204 -0.11157 -0.16554 12 1PZ 0.00246 -0.00854 0.00771 0.01292 -0.02785 13 4 C 1S 0.13608 0.38619 0.06602 -0.01055 -0.39828 14 1PX 0.04638 -0.06543 0.14803 0.11090 -0.00911 15 1PY -0.02673 -0.06335 0.06623 -0.16873 -0.10196 16 1PZ -0.00315 -0.01563 0.00184 0.01147 -0.01944 17 5 C 1S 0.04606 0.33288 -0.11008 -0.30103 -0.25350 18 1PX 0.02292 0.03503 0.06220 0.06717 -0.15206 19 1PY -0.01833 -0.11932 0.06338 0.03183 -0.03077 20 1PZ 0.00045 -0.00342 0.00729 0.01177 -0.02354 21 6 C 1S 0.02683 0.30636 -0.20267 -0.33288 0.12016 22 1PX 0.01671 0.11472 -0.04472 -0.04997 -0.05325 23 1PY -0.00480 -0.04466 0.04222 -0.01895 -0.15163 24 1PZ 0.00146 0.01058 -0.00321 -0.00642 -0.01723 25 7 H 1S 0.07886 0.03202 -0.02006 0.19528 0.00360 26 8 H 1S 0.00603 0.08675 -0.07204 -0.05854 0.15376 27 9 H 1S 0.01994 0.09407 -0.05956 0.10086 0.12477 28 10 C 1S 0.23186 0.08733 -0.01220 0.44147 -0.02768 29 1PX 0.04992 -0.09982 -0.01379 -0.11242 0.00166 30 1PY 0.07259 0.02400 0.02894 0.01410 -0.02588 31 1PZ -0.02522 -0.00378 -0.00258 -0.01310 -0.01614 32 11 C 1S 0.16109 0.18115 0.35696 -0.09934 -0.26654 33 1PX 0.04582 -0.04943 0.10910 -0.02868 0.18790 34 1PY -0.07157 -0.05001 -0.06428 -0.03240 0.00294 35 1PZ -0.03867 -0.02533 -0.10941 0.04082 -0.06855 36 12 H 1S 0.01368 0.09939 -0.02197 -0.12621 -0.12391 37 13 H 1S 0.00538 0.08614 -0.06564 -0.13329 0.04939 38 14 H 1S 0.07072 0.06275 0.13005 -0.02904 -0.11224 39 15 S 1S 0.57419 -0.15241 -0.08837 0.02183 0.06612 40 1PX 0.05128 -0.11362 -0.18569 -0.14051 -0.07121 41 1PY 0.06732 0.00456 0.12776 -0.09951 0.12191 42 1PZ 0.23575 -0.07900 -0.09883 -0.00689 -0.05452 43 1D 0 -0.00366 -0.00590 -0.01742 -0.00587 -0.01520 44 1D+1 0.04777 -0.02847 -0.03678 -0.02839 -0.00843 45 1D-1 -0.00690 0.00252 0.00421 -0.00691 -0.00313 46 1D+2 0.02413 -0.01126 -0.02691 -0.00095 -0.02388 47 1D-2 -0.00738 0.00014 -0.01541 0.01637 -0.01550 48 16 O 1S 0.32448 0.07919 0.59709 -0.20664 0.41886 49 1PX -0.00067 -0.07352 -0.13740 0.01269 0.07841 50 1PY -0.12127 0.02226 -0.00711 -0.02886 -0.08760 51 1PZ 0.09592 0.03310 0.14162 -0.03829 -0.01344 52 17 O 1S 0.47030 -0.24421 -0.33620 -0.18686 -0.13312 53 1PX -0.21765 0.08184 0.08828 0.02086 0.01676 54 1PY 0.00875 0.00106 0.02104 -0.02020 0.02143 55 1PZ -0.16646 0.07855 0.09283 0.04590 0.01482 56 18 H 1S 0.09758 0.02878 -0.01006 0.17639 -0.02077 57 19 H 1S 0.04341 0.06848 0.13032 -0.06311 -0.12688 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71640 1 1 C 1S 0.17640 0.28049 0.23755 -0.01768 -0.21940 2 1PX 0.10662 -0.14616 -0.04380 0.16229 0.08421 3 1PY -0.16704 0.07093 -0.06217 -0.24047 0.11832 4 1PZ 0.00230 -0.01267 -0.01122 0.00259 0.01728 5 2 C 1S 0.32376 -0.12601 -0.09564 0.30197 0.15643 6 1PX -0.07459 -0.14318 -0.21456 -0.09923 0.21977 7 1PY -0.00019 -0.05843 0.04711 -0.17912 0.00720 8 1PZ -0.00823 -0.02002 -0.03031 -0.02776 0.02229 9 3 C 1S 0.03795 -0.19602 -0.10107 -0.27453 0.12798 10 1PX -0.16199 0.19739 0.00129 -0.07478 -0.12838 11 1PY -0.00845 -0.07625 0.25832 -0.21591 -0.11421 12 1PZ -0.01761 0.03068 -0.00461 -0.03357 -0.04565 13 4 C 1S 0.05683 -0.17350 0.25409 -0.09587 -0.17864 14 1PX 0.13362 0.18466 0.06774 -0.15517 0.13892 15 1PY 0.02209 0.13588 -0.00434 0.31348 -0.07399 16 1PZ 0.01784 0.03739 0.02036 -0.00036 0.03975 17 5 C 1S -0.28703 -0.14608 -0.15201 0.30058 -0.08858 18 1PX 0.13720 -0.12520 0.20314 0.07321 -0.25779 19 1PY 0.02351 0.02716 -0.04600 0.17444 -0.01068 20 1PZ 0.01766 -0.01255 0.02572 0.01945 -0.02304 21 6 C 1S -0.28158 0.24816 -0.14390 -0.21361 0.20146 22 1PX -0.03767 -0.12612 -0.02556 0.12821 -0.07096 23 1PY -0.14869 -0.12469 -0.20587 0.14107 0.16124 24 1PZ -0.01416 -0.02348 -0.01597 0.02450 0.00484 25 7 H 1S -0.12408 0.16190 -0.12591 0.10699 -0.16385 26 8 H 1S 0.08699 0.16958 0.14883 0.00053 -0.18704 27 9 H 1S 0.14140 -0.02962 -0.08517 0.23679 0.08000 28 10 C 1S -0.28670 0.31368 -0.14195 0.07442 -0.24167 29 1PX -0.05835 0.08875 0.14995 0.15348 -0.05044 30 1PY -0.01342 -0.04470 0.14048 -0.10891 0.12968 31 1PZ 0.02106 0.02321 -0.06150 -0.02971 -0.11076 32 11 C 1S 0.31064 0.33304 -0.01351 0.07126 0.21296 33 1PX 0.00169 0.02240 -0.18105 -0.04611 0.06382 34 1PY 0.03846 0.07002 -0.11178 0.11501 0.06731 35 1PZ 0.00347 0.05454 0.10448 0.03122 0.19300 36 12 H 1S -0.12455 -0.03933 -0.11006 0.23382 -0.02782 37 13 H 1S -0.13969 0.15054 -0.09787 -0.13275 0.17185 38 14 H 1S 0.13600 0.17824 0.01075 0.03742 0.21804 39 15 S 1S -0.20949 0.00602 0.35365 0.19700 0.25818 40 1PX 0.19605 -0.07567 -0.12613 -0.06255 0.00118 41 1PY -0.01406 -0.17735 0.06910 -0.03577 0.08576 42 1PZ 0.04179 0.06671 -0.04771 -0.01061 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1PY 1.06337 20 1PZ 0.98583 21 6 C 1S 1.10530 22 1PX 1.05164 23 1PY 0.99161 24 1PZ 1.01819 25 7 H 1S 0.81137 26 8 H 1S 0.85412 27 9 H 1S 0.84641 28 10 C 1S 1.13562 29 1PX 1.09587 30 1PY 1.17209 31 1PZ 1.20833 32 11 C 1S 1.09791 33 1PX 0.88609 34 1PY 1.04870 35 1PZ 0.98804 36 12 H 1S 0.85109 37 13 H 1S 0.84914 38 14 H 1S 0.86160 39 15 S 1S 1.83801 40 1PX 0.77480 41 1PY 0.76271 42 1PZ 1.04892 43 1D 0 0.08567 44 1D+1 0.07034 45 1D-1 0.03363 46 1D+2 0.06083 47 1D-2 0.10478 48 16 O 1S 1.86898 49 1PX 1.59198 50 1PY 1.50866 51 1PZ 1.58915 52 17 O 1S 1.88505 53 1PX 1.49431 54 1PY 1.70006 55 1PZ 1.62416 56 18 H 1S 0.79086 57 19 H 1S 0.84542 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111161 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207546 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904308 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100473 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125068 0.000000 6 C 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.811370 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854124 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846411 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611908 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020742 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851095 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 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861598 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779690 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.558777 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703580 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790856 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.845417 Mulliken charges: 1 1 C -0.111161 2 C -0.207546 3 C 0.095692 4 C -0.100473 5 C -0.125068 6 C -0.166737 7 H 0.188630 8 H 0.145876 9 H 0.153589 10 C -0.611908 11 C -0.020742 12 H 0.148905 13 H 0.150860 14 H 0.138402 15 S 1.220310 16 O -0.558777 17 O -0.703580 18 H 0.209144 19 H 0.154583 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034715 2 C -0.053958 3 C 0.095692 4 C -0.100473 5 C 0.023838 6 C -0.015876 10 C -0.214134 11 C 0.272243 15 S 1.220310 16 O -0.558777 17 O -0.703580 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9707 Y= -0.9221 Z= -0.8320 Tot= 4.1604 N-N= 3.411021005264D+02 E-N=-6.104216378470D+02 KE=-3.436855319673D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160770 -0.937685 2 O -1.111257 -1.081554 3 O -1.070998 -0.934245 4 O -1.003807 -0.991742 5 O -0.982876 -0.937140 6 O -0.916734 -0.877258 7 O -0.870005 -0.845277 8 O -0.806932 -0.725398 9 O -0.787874 -0.763304 10 O -0.716403 -0.688461 11 O -0.653319 -0.584985 12 O -0.620932 -0.557312 13 O -0.609321 -0.553353 14 O -0.586253 -0.580630 15 O -0.563395 -0.506692 16 O -0.544223 -0.498951 17 O -0.535606 -0.487301 18 O -0.528066 -0.495985 19 O -0.518417 -0.443266 20 O -0.494422 -0.437648 21 O -0.475218 -0.434420 22 O -0.468364 -0.425746 23 O -0.454677 -0.354885 24 O -0.449175 -0.417658 25 O -0.406907 -0.288823 26 O -0.399298 -0.284464 27 O -0.365655 -0.389263 28 O -0.358151 -0.384321 29 O -0.326915 -0.276508 30 V -0.004163 -0.254673 31 V -0.001280 -0.276130 32 V 0.010796 -0.144365 33 V 0.030057 -0.154906 34 V 0.044742 -0.118383 35 V 0.083889 -0.235317 36 V 0.111884 -0.148566 37 V 0.123874 -0.198492 38 V 0.133847 -0.196899 39 V 0.157436 -0.230041 40 V 0.164686 -0.216570 41 V 0.169255 -0.171536 42 V 0.174048 -0.205562 43 V 0.176364 -0.223955 44 V 0.183000 -0.226139 45 V 0.190643 -0.240620 46 V 0.195710 -0.245610 47 V 0.199527 -0.257212 48 V 0.204696 -0.250304 49 V 0.207687 -0.124574 50 V 0.209742 -0.209475 51 V 0.213657 -0.151635 52 V 0.215525 -0.228903 53 V 0.218250 -0.228649 54 V 0.221877 -0.191962 55 V 0.229606 -0.122930 56 V 0.233622 -0.106228 57 V 0.265498 -0.030353 Total kinetic energy from orbitals=-3.436855319673D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C8H8O2S1|SB6014|03-Nov-20 17|0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full||EX3_PRODUCTOPTPM6||0,1|C,-7.2409575107,-0.3385255076,1.0853 701716|C,-6.0487329241,-0.7244620488,0.4712863239|C,-5.1706043273,0.24 43814359,-0.0441291208|C,-5.516495952,1.6066704317,0.0474295907|C,-6.7 165205993,1.9857217332,0.662840274|C,-7.5737269849,1.0170286615,1.1879 774334|H,-3.8648400795,-1.2339412765,-0.9297923285|H,-7.9139414366,-1. 0948442443,1.4873305216|H,-5.795600737,-1.7805351271,0.3992962579|C,-3 .8762452119,-0.1663632993,-0.6415143798|C,-4.6100679192,2.6359070979,- 0.5656619206|H,-6.9835525776,3.0398258447,0.7304745842|H,-8.502121607, 1.3151949681,1.6715884729|H,-3.6832787011,2.7889630527,0.020142422|S,- 3.4145673928,0.8073735409,-2.1348113938|O,-4.2782073583,2.2278361501,- 1.8984413823|O,-1.9856017966,1.0641097687,-1.9393469421|H,-3.062878794 9,-0.0675120698,0.1116497443|H,-5.1028851393,3.616424058,-0.7239995785 ||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=4.612e-009|RMS F=1.395e-005|Dipole=-1.3839202,-0.581872,0.6521792|PG=C01 [X(C8H8O2S1) ]||@ ADVERTISING-- HE WHO HAS SOMETHING TO SELL AND GOES AND WHISPERS IN A WELL, IS NOT SO APT TO GET THE DOLLARS AS HE WHO CLIMBS A TREE AND HOLLERS. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 6 minutes 44.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 11:39:54 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_PRODUCTOPTPM6.chk" ----------------- EX3_PRODUCTOPTPM6 ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-7.2409575107,-0.3385255076,1.0853701716 C,0,-6.0487329241,-0.7244620488,0.4712863239 C,0,-5.1706043273,0.2443814359,-0.0441291208 C,0,-5.516495952,1.6066704317,0.0474295907 C,0,-6.7165205993,1.9857217332,0.662840274 C,0,-7.5737269849,1.0170286615,1.1879774334 H,0,-3.8648400795,-1.2339412765,-0.9297923285 H,0,-7.9139414366,-1.0948442443,1.4873305216 H,0,-5.795600737,-1.7805351271,0.3992962579 C,0,-3.8762452119,-0.1663632993,-0.6415143798 C,0,-4.6100679192,2.6359070979,-0.5656619206 H,0,-6.9835525776,3.0398258447,0.7304745842 H,0,-8.502121607,1.3151949681,1.6715884729 H,0,-3.6832787011,2.7889630527,0.020142422 S,0,-3.4145673928,0.8073735409,-2.1348113938 O,0,-4.2782073583,2.2278361501,-1.8984413823 O,0,-1.9856017966,1.0641097687,-1.9393469421 H,0,-3.0628787949,-0.0675120698,0.1116497443 H,0,-5.1028851393,3.616424058,-0.7239995785 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3996 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4055 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4085 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4009 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.396 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1059 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.8415 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.1129 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.107 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.4328 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.1088 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6791 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4649 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2153 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8806 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9041 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2983 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.746 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9538 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3039 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.127 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.545 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0414 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.2055 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7147 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2308 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9348 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.8343 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9002 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0466 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0524 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 112.4107 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 113.5069 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 109.9097 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 107.2465 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 104.7512 calculate D2E/DX2 analytically ! ! A24 A(15,10,18) 108.5772 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 112.5752 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 108.9196 calculate D2E/DX2 analytically ! ! A27 A(4,11,19) 113.3266 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 109.7364 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 108.9903 calculate D2E/DX2 analytically ! ! A30 A(16,11,19) 102.825 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 101.7835 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 103.2392 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.5524 calculate D2E/DX2 analytically ! ! A34 A(11,16,15) 119.4064 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2485 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.7495 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.6651 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.164 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6222 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7165 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.4643 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.197 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.9724 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 177.2525 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.5277 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -2.2475 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8344 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -176.9287 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -177.3828 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 4.8541 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 19.2757 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 141.2203 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -96.9745 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -162.5217 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -40.5772 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 81.228 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0267 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.8459 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 177.7556 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -2.117 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -73.8055 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 48.1395 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 161.9268 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 108.4469 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) -129.6081 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -15.8209 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.7584 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.5803 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.1142 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.547 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) 23.8397 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,17) 137.4358 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) 148.614 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,17) -97.7899 calculate D2E/DX2 analytically ! ! D41 D(18,10,15,16) -98.7049 calculate D2E/DX2 analytically ! ! D42 D(18,10,15,17) 14.8912 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,15) -63.2443 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,15) 60.4058 calculate D2E/DX2 analytically ! ! D45 D(19,11,16,15) 176.2697 calculate D2E/DX2 analytically ! ! D46 D(10,15,16,11) 26.6762 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,11) -82.1289 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 -7.240958 -0.338526 1.085370 2 6 0 -6.048733 -0.724462 0.471286 3 6 0 -5.170604 0.244381 -0.044129 4 6 0 -5.516496 1.606670 0.047430 5 6 0 -6.716521 1.985722 0.662840 6 6 0 -7.573727 1.017029 1.187977 7 1 0 -3.864840 -1.233941 -0.929792 8 1 0 -7.913941 -1.094844 1.487331 9 1 0 -5.795601 -1.780535 0.399296 10 6 0 -3.876245 -0.166363 -0.641514 11 6 0 -4.610068 2.635907 -0.565662 12 1 0 -6.983553 3.039826 0.730475 13 1 0 -8.502122 1.315195 1.671588 14 1 0 -3.683279 2.788963 0.020142 15 16 0 -3.414567 0.807374 -2.134811 16 8 0 -4.278207 2.227836 -1.898441 17 8 0 -1.985602 1.064110 -1.939347 18 1 0 -3.062879 -0.067512 0.111650 19 1 0 -5.102885 3.616424 -0.724000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395509 0.000000 3 C 2.429385 1.405497 0.000000 4 C 2.799085 2.428396 1.408494 0.000000 5 C 2.419853 2.797808 2.433501 1.400882 0.000000 6 C 1.399568 2.423230 2.808927 2.425021 1.396044 7 H 4.032470 2.644235 2.162142 3.428120 4.586370 8 H 1.089265 2.156045 3.415376 3.888347 3.406389 9 H 2.153868 1.088370 2.165071 3.416851 3.886160 10 C 3.785903 2.503897 1.483559 2.511716 3.794730 11 C 4.300551 3.799618 2.511094 1.502272 2.523708 12 H 3.406680 3.887278 3.420717 2.161652 1.089503 13 H 2.160782 3.408818 3.897350 3.411277 2.157672 14 H 4.855201 4.259467 2.948078 2.181570 3.202938 15 S 5.130684 4.009625 2.787755 3.133553 4.485338 16 O 4.926178 4.179286 2.858136 2.388644 3.544595 17 O 6.223750 5.051651 3.795793 4.087648 5.477439 18 H 4.298595 3.078351 2.136364 2.971069 4.227136 19 H 4.846318 4.600720 3.440564 2.192096 2.680734 6 7 8 9 10 6 C 0.000000 7 H 4.827800 0.000000 8 H 2.159946 4.717738 0.000000 9 H 3.407362 2.406881 2.478176 0.000000 10 C 4.291716 1.105874 4.658009 2.715283 0.000000 11 C 3.805167 3.957737 5.389700 4.673499 2.897752 12 H 2.156229 5.545082 4.305108 4.975619 4.670906 13 H 1.088439 5.896580 2.487608 4.304361 5.379981 14 H 4.431611 4.137523 5.927487 5.048364 3.034630 15 S 5.327616 2.412837 6.081341 4.334546 1.841534 16 O 4.674664 3.618433 5.976807 4.863036 2.733794 17 O 6.403867 3.135566 7.179722 5.298806 2.602492 18 H 4.762611 1.757356 5.145942 3.238048 1.112921 19 H 4.064182 5.010105 5.915071 5.555971 3.977553 11 12 13 14 15 11 C 0.000000 12 H 2.734328 0.000000 13 H 4.679493 2.483163 0.000000 14 H 1.107037 3.385160 5.302878 0.000000 15 S 2.689793 5.092285 6.374149 2.939852 0.000000 16 O 1.432813 3.858681 5.605308 2.085610 1.679124 17 O 3.353413 6.000909 7.454323 3.113972 1.464945 18 H 3.187636 5.040851 5.825002 2.924503 2.436329 19 H 1.108762 2.446400 4.752821 1.803807 3.568133 16 17 18 19 16 O 0.000000 17 O 2.571376 0.000000 18 H 3.284222 2.578310 0.000000 19 H 1.996893 4.208186 4.293171 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997953 -0.931206 -0.162471 2 6 0 -1.724947 -1.489839 -0.040701 3 6 0 -0.605316 -0.665195 0.163773 4 6 0 -0.779377 0.731216 0.223728 5 6 0 -2.060249 1.284353 0.097721 6 6 0 -3.168595 0.455869 -0.087000 7 1 0 0.789646 -2.307284 -0.016458 8 1 0 -3.861648 -1.577085 -0.315344 9 1 0 -1.601544 -2.569751 -0.096479 10 6 0 0.737609 -1.266438 0.353526 11 6 0 0.426621 1.614515 0.372624 12 1 0 -2.192582 2.364888 0.141841 13 1 0 -4.163305 0.888327 -0.177722 14 1 0 0.853734 1.582085 1.393434 15 16 0 2.087318 -0.325033 -0.473086 16 8 0 1.418226 1.211322 -0.579800 17 8 0 3.157727 -0.325225 0.527057 18 1 0 0.970033 -1.339742 1.439435 19 1 0 0.234187 2.670677 0.095416 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255028 0.6885863 0.5673300 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.665311033386 -1.759724391197 -0.307025604543 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.259676773423 -2.815388309901 -0.076913655369 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.143881268764 -1.257036675966 0.309485994623 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.472809750115 1.381797463514 0.422784095853 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.893305630845 2.427074852155 0.184666036892 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.987775924419 0.861467178896 -0.164405772617 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.492214025760 -4.360135385694 -0.031101429197 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.297456482534 -2.980259046559 -0.595913092487 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.026478748100 -4.856125726506 -0.182318314714 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.393878713666 -2.393220903474 0.668066873467 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.806197793721 3.050991496569 0.704156439748 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -4.143380302635 4.468991188248 0.268040478396 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 -7.867505706919 1.678695579569 -0.335846522416 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 1.613324133581 2.989708134031 2.633208666097 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 3.944459709741 -0.614223725231 -0.894003666946 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 2.680059089607 2.289066659890 -1.095662380124 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 5.967239055902 -0.614586827355 0.995994222748 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 H18 Shell 18 S 6 bf 56 - 56 1.833097013335 -2.531746408871 2.720137243395 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 0.442548788977 5.046848345624 0.180310452743 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1021005264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_PRODUCTOPTPM6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677915510E-01 A.U. after 2 cycles NFock= 1 Conv=0.91D-09 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.67D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.90D-05 Max=8.56D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16077 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60932 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47522 -0.46836 -0.45468 -0.44918 -0.40691 Alpha occ. eigenvalues -- -0.39930 -0.36566 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01080 0.03006 0.04474 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13385 0.15744 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17636 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20470 0.20769 Alpha virt. eigenvalues -- 0.20974 0.21366 0.21552 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22961 0.23362 0.26550 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16077 -1.11126 -1.07100 -1.00381 -0.98288 1 1 C 1S 0.02879 0.30693 -0.21960 -0.15109 0.36048 2 1PX 0.01698 0.09890 -0.04658 0.06039 0.04436 3 1PY 0.00711 0.06948 -0.03946 -0.11447 -0.02424 4 1PZ 0.00255 0.01735 -0.00895 0.00023 0.00384 5 2 C 1S 0.05806 0.32379 -0.18365 0.18932 0.29228 6 1PX 0.02541 -0.00044 0.03881 0.16877 -0.10612 7 1PY 0.02355 0.12509 -0.04906 -0.00472 0.00591 8 1PZ 0.00426 0.00907 -0.00015 0.02324 -0.01416 9 3 C 1S 0.15796 0.36642 -0.05446 0.40560 -0.04513 10 1PX 0.04854 -0.09677 0.08983 0.10185 -0.07735 11 1PY 0.02178 0.06033 0.05204 -0.11157 -0.16554 12 1PZ 0.00246 -0.00854 0.00771 0.01292 -0.02785 13 4 C 1S 0.13608 0.38619 0.06602 -0.01055 -0.39828 14 1PX 0.04638 -0.06543 0.14803 0.11090 -0.00911 15 1PY -0.02673 -0.06335 0.06623 -0.16873 -0.10196 16 1PZ -0.00315 -0.01563 0.00184 0.01147 -0.01944 17 5 C 1S 0.04606 0.33288 -0.11008 -0.30103 -0.25350 18 1PX 0.02292 0.03503 0.06220 0.06717 -0.15206 19 1PY -0.01833 -0.11932 0.06338 0.03183 -0.03077 20 1PZ 0.00045 -0.00342 0.00729 0.01177 -0.02354 21 6 C 1S 0.02683 0.30636 -0.20267 -0.33288 0.12016 22 1PX 0.01671 0.11472 -0.04472 -0.04997 -0.05325 23 1PY -0.00480 -0.04466 0.04222 -0.01895 -0.15163 24 1PZ 0.00146 0.01058 -0.00321 -0.00642 -0.01723 25 7 H 1S 0.07886 0.03202 -0.02006 0.19528 0.00360 26 8 H 1S 0.00603 0.08675 -0.07204 -0.05854 0.15376 27 9 H 1S 0.01994 0.09407 -0.05956 0.10086 0.12477 28 10 C 1S 0.23186 0.08733 -0.01220 0.44147 -0.02768 29 1PX 0.04992 -0.09982 -0.01379 -0.11242 0.00166 30 1PY 0.07259 0.02400 0.02894 0.01410 -0.02588 31 1PZ -0.02522 -0.00378 -0.00258 -0.01310 -0.01614 32 11 C 1S 0.16109 0.18115 0.35696 -0.09934 -0.26654 33 1PX 0.04582 -0.04943 0.10910 -0.02868 0.18790 34 1PY -0.07157 -0.05001 -0.06428 -0.03240 0.00294 35 1PZ -0.03867 -0.02533 -0.10941 0.04082 -0.06855 36 12 H 1S 0.01368 0.09939 -0.02197 -0.12621 -0.12391 37 13 H 1S 0.00538 0.08614 -0.06564 -0.13329 0.04939 38 14 H 1S 0.07072 0.06275 0.13005 -0.02904 -0.11224 39 15 S 1S 0.57419 -0.15241 -0.08837 0.02183 0.06612 40 1PX 0.05128 -0.11362 -0.18569 -0.14051 -0.07121 41 1PY 0.06732 0.00456 0.12776 -0.09951 0.12191 42 1PZ 0.23575 -0.07900 -0.09883 -0.00689 -0.05452 43 1D 0 -0.00366 -0.00590 -0.01742 -0.00587 -0.01520 44 1D+1 0.04777 -0.02847 -0.03678 -0.02839 -0.00843 45 1D-1 -0.00690 0.00252 0.00421 -0.00691 -0.00313 46 1D+2 0.02413 -0.01126 -0.02691 -0.00095 -0.02388 47 1D-2 -0.00738 0.00014 -0.01541 0.01637 -0.01550 48 16 O 1S 0.32448 0.07919 0.59709 -0.20664 0.41886 49 1PX -0.00067 -0.07352 -0.13740 0.01269 0.07841 50 1PY -0.12127 0.02226 -0.00711 -0.02886 -0.08760 51 1PZ 0.09592 0.03310 0.14162 -0.03829 -0.01344 52 17 O 1S 0.47030 -0.24421 -0.33620 -0.18686 -0.13312 53 1PX -0.21765 0.08184 0.08828 0.02086 0.01676 54 1PY 0.00875 0.00106 0.02104 -0.02020 0.02143 55 1PZ -0.16646 0.07855 0.09283 0.04590 0.01482 56 18 H 1S 0.09758 0.02878 -0.01006 0.17639 -0.02077 57 19 H 1S 0.04341 0.06848 0.13032 -0.06311 -0.12688 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71640 1 1 C 1S 0.17640 0.28049 0.23755 -0.01768 -0.21940 2 1PX 0.10662 -0.14616 -0.04380 0.16229 0.08421 3 1PY -0.16704 0.07093 -0.06217 -0.24047 0.11832 4 1PZ 0.00230 -0.01267 -0.01122 0.00259 0.01728 5 2 C 1S 0.32376 -0.12601 -0.09564 0.30197 0.15643 6 1PX -0.07459 -0.14318 -0.21456 -0.09923 0.21977 7 1PY -0.00019 -0.05843 0.04711 -0.17912 0.00720 8 1PZ -0.00823 -0.02002 -0.03031 -0.02776 0.02229 9 3 C 1S 0.03795 -0.19602 -0.10107 -0.27453 0.12798 10 1PX -0.16199 0.19739 0.00129 -0.07478 -0.12838 11 1PY -0.00845 -0.07625 0.25832 -0.21591 -0.11421 12 1PZ -0.01761 0.03068 -0.00461 -0.03357 -0.04565 13 4 C 1S 0.05683 -0.17350 0.25409 -0.09587 -0.17864 14 1PX 0.13362 0.18466 0.06774 -0.15517 0.13892 15 1PY 0.02209 0.13588 -0.00434 0.31348 -0.07399 16 1PZ 0.01784 0.03739 0.02036 -0.00036 0.03975 17 5 C 1S -0.28703 -0.14608 -0.15201 0.30058 -0.08858 18 1PX 0.13720 -0.12520 0.20314 0.07321 -0.25779 19 1PY 0.02351 0.02716 -0.04600 0.17444 -0.01068 20 1PZ 0.01766 -0.01255 0.02572 0.01945 -0.02304 21 6 C 1S -0.28158 0.24816 -0.14390 -0.21361 0.20146 22 1PX -0.03767 -0.12612 -0.02556 0.12821 -0.07096 23 1PY -0.14869 -0.12469 -0.20587 0.14107 0.16124 24 1PZ -0.01416 -0.02348 -0.01597 0.02450 0.00484 25 7 H 1S -0.12408 0.16190 -0.12591 0.10699 -0.16385 26 8 H 1S 0.08699 0.16958 0.14883 0.00053 -0.18704 27 9 H 1S 0.14140 -0.02962 -0.08517 0.23679 0.08000 28 10 C 1S -0.28670 0.31368 -0.14195 0.07442 -0.24167 29 1PX -0.05835 0.08875 0.14995 0.15348 -0.05044 30 1PY -0.01342 -0.04470 0.14048 -0.10891 0.12968 31 1PZ 0.02106 0.02321 -0.06150 -0.02971 -0.11076 32 11 C 1S 0.31064 0.33304 -0.01351 0.07126 0.21296 33 1PX 0.00169 0.02240 -0.18105 -0.04611 0.06382 34 1PY 0.03846 0.07002 -0.11178 0.11501 0.06731 35 1PZ 0.00347 0.05454 0.10448 0.03122 0.19300 36 12 H 1S -0.12455 -0.03933 -0.11006 0.23382 -0.02782 37 13 H 1S -0.13969 0.15054 -0.09787 -0.13275 0.17185 38 14 H 1S 0.13600 0.17824 0.01075 0.03742 0.21804 39 15 S 1S -0.20949 0.00602 0.35365 0.19700 0.25818 40 1PX 0.19605 -0.07567 -0.12613 -0.06255 0.00118 41 1PY -0.01406 -0.17735 0.06910 -0.03577 0.08576 42 1PZ 0.04179 0.06671 -0.04771 -0.01061 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0.00000 0.00000 1.50866 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 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.58915 52 17 O 1S 0.00000 1.88505 53 1PX 0.00000 0.00000 1.49431 54 1PY 0.00000 0.00000 0.00000 1.70006 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62416 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.79086 57 19 H 1S 0.00000 0.84542 Gross orbital populations: 1 1 1 C 1S 1.10525 2 1PX 1.02441 3 1PY 1.00302 4 1PZ 0.97847 5 2 C 1S 1.10881 6 1PX 0.98438 7 1PY 1.07204 8 1PZ 1.04232 9 3 C 1S 1.07995 10 1PX 0.91870 11 1PY 0.94567 12 1PZ 0.95999 13 4 C 1S 1.10263 14 1PX 0.97784 15 1PY 0.98107 16 1PZ 1.03893 17 5 C 1S 1.10612 18 1PX 0.96975 19 1PY 1.06337 20 1PZ 0.98583 21 6 C 1S 1.10530 22 1PX 1.05164 23 1PY 0.99161 24 1PZ 1.01819 25 7 H 1S 0.81137 26 8 H 1S 0.85412 27 9 H 1S 0.84641 28 10 C 1S 1.13562 29 1PX 1.09587 30 1PY 1.17209 31 1PZ 1.20833 32 11 C 1S 1.09791 33 1PX 0.88609 34 1PY 1.04870 35 1PZ 0.98804 36 12 H 1S 0.85109 37 13 H 1S 0.84914 38 14 H 1S 0.86160 39 15 S 1S 1.83801 40 1PX 0.77480 41 1PY 0.76271 42 1PZ 1.04892 43 1D 0 0.08567 44 1D+1 0.07034 45 1D-1 0.03363 46 1D+2 0.06083 47 1D-2 0.10478 48 16 O 1S 1.86898 49 1PX 1.59198 50 1PY 1.50866 51 1PZ 1.58915 52 17 O 1S 1.88505 53 1PX 1.49431 54 1PY 1.70006 55 1PZ 1.62416 56 18 H 1S 0.79086 57 19 H 1S 0.84542 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111161 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207546 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904308 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100473 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125068 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166737 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 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 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.811370 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854124 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846411 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611908 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020742 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851095 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 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861598 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779690 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.558777 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703580 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790856 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.845417 Mulliken charges: 1 1 C -0.111161 2 C -0.207546 3 C 0.095692 4 C -0.100473 5 C -0.125068 6 C -0.166737 7 H 0.188630 8 H 0.145876 9 H 0.153589 10 C -0.611908 11 C -0.020742 12 H 0.148905 13 H 0.150860 14 H 0.138402 15 S 1.220310 16 O -0.558777 17 O -0.703580 18 H 0.209144 19 H 0.154583 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034715 2 C -0.053958 3 C 0.095692 4 C -0.100473 5 C 0.023838 6 C -0.015876 10 C -0.214134 11 C 0.272243 15 S 1.220310 16 O -0.558777 17 O -0.703580 APT charges: 1 1 C -0.104346 2 C -0.271599 3 C 0.210357 4 C -0.146076 5 C -0.105617 6 C -0.263772 7 H 0.214062 8 H 0.181976 9 H 0.180912 10 C -0.820946 11 C 0.101575 12 H 0.173433 13 H 0.194153 14 H 0.108388 15 S 1.587544 16 O -0.760315 17 O -0.817154 18 H 0.207797 19 H 0.129605 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077630 2 C -0.090687 3 C 0.210357 4 C -0.146076 5 C 0.067816 6 C -0.069619 10 C -0.399087 11 C 0.339567 15 S 1.587544 16 O -0.760315 17 O -0.817154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9707 Y= -0.9221 Z= -0.8320 Tot= 4.1604 N-N= 3.411021005264D+02 E-N=-6.104216378502D+02 KE=-3.436855319513D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160770 -0.937685 2 O -1.111257 -1.081554 3 O -1.070998 -0.934245 4 O -1.003807 -0.991742 5 O -0.982876 -0.937140 6 O -0.916734 -0.877258 7 O -0.870005 -0.845277 8 O -0.806932 -0.725398 9 O -0.787874 -0.763304 10 O -0.716403 -0.688461 11 O -0.653319 -0.584985 12 O -0.620932 -0.557312 13 O -0.609321 -0.553353 14 O -0.586253 -0.580630 15 O -0.563395 -0.506692 16 O -0.544223 -0.498951 17 O -0.535606 -0.487301 18 O -0.528066 -0.495985 19 O -0.518417 -0.443266 20 O -0.494422 -0.437648 21 O -0.475218 -0.434420 22 O -0.468364 -0.425746 23 O -0.454677 -0.354885 24 O -0.449175 -0.417658 25 O -0.406907 -0.288823 26 O -0.399298 -0.284464 27 O -0.365655 -0.389263 28 O -0.358151 -0.384321 29 O -0.326915 -0.276508 30 V -0.004163 -0.254673 31 V -0.001280 -0.276130 32 V 0.010796 -0.144365 33 V 0.030057 -0.154906 34 V 0.044742 -0.118383 35 V 0.083889 -0.235317 36 V 0.111884 -0.148566 37 V 0.123874 -0.198492 38 V 0.133847 -0.196899 39 V 0.157436 -0.230041 40 V 0.164686 -0.216570 41 V 0.169255 -0.171536 42 V 0.174048 -0.205562 43 V 0.176364 -0.223955 44 V 0.183000 -0.226139 45 V 0.190643 -0.240620 46 V 0.195710 -0.245610 47 V 0.199527 -0.257212 48 V 0.204696 -0.250304 49 V 0.207687 -0.124574 50 V 0.209742 -0.209475 51 V 0.213657 -0.151635 52 V 0.215525 -0.228902 53 V 0.218250 -0.228649 54 V 0.221877 -0.191962 55 V 0.229606 -0.122930 56 V 0.233622 -0.106228 57 V 0.265498 -0.030353 Total kinetic energy from orbitals=-3.436855319513D+01 Exact polarizability: 142.015 -3.483 102.853 8.204 -0.304 38.575 Approx polarizability: 106.389 -5.825 95.494 10.286 -0.281 30.853 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.9160 -0.9037 -0.3258 0.0863 0.8146 1.1003 Low frequencies --- 46.0913 115.7119 147.1308 Diagonal vibrational polarizability: 36.8348159 35.4344160 54.2590978 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 -- 46.0912 115.7119 147.1308 Red. masses -- 5.4276 4.9241 3.6118 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5110 3.4720 5.3367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.11 -0.06 -0.05 0.21 0.00 0.04 0.03 2 6 -0.03 0.01 -0.05 -0.04 -0.02 0.16 -0.04 -0.02 0.16 3 6 0.00 -0.02 -0.13 -0.02 0.00 -0.06 0.00 -0.06 0.09 4 6 0.02 -0.02 -0.06 -0.02 0.00 -0.14 0.04 -0.05 0.08 5 6 0.01 0.00 0.10 -0.02 -0.01 -0.20 0.09 0.01 -0.10 6 6 -0.02 0.02 0.19 -0.04 -0.03 -0.03 0.07 0.06 -0.17 7 1 -0.05 -0.01 -0.49 -0.02 0.05 -0.36 -0.03 -0.03 -0.27 8 1 -0.06 0.04 0.17 -0.08 -0.07 0.42 -0.03 0.07 0.05 9 1 -0.05 0.01 -0.12 -0.05 -0.03 0.31 -0.10 -0.03 0.28 10 6 -0.01 -0.09 -0.25 -0.01 -0.01 -0.18 0.01 -0.09 -0.09 11 6 0.02 -0.01 -0.14 -0.06 0.03 0.01 0.07 -0.10 0.16 12 1 0.03 0.00 0.16 -0.02 0.00 -0.36 0.15 0.02 -0.19 13 1 -0.02 0.04 0.32 -0.04 -0.04 -0.06 0.11 0.11 -0.36 14 1 0.05 0.05 -0.15 -0.23 0.03 0.08 0.17 -0.32 0.11 15 16 0.09 0.01 0.04 0.04 0.08 -0.01 -0.02 0.02 -0.05 16 8 0.01 -0.05 -0.15 0.13 0.12 0.19 -0.08 -0.01 -0.04 17 8 -0.14 0.12 0.29 0.03 -0.20 0.00 -0.09 0.17 0.02 18 1 -0.06 -0.34 -0.25 0.00 -0.20 -0.19 0.10 -0.26 -0.12 19 1 0.01 -0.02 -0.20 -0.06 0.03 0.00 0.09 -0.04 0.39 4 5 6 A A A Frequencies -- 236.6805 270.8107 296.5502 Red. masses -- 3.9009 4.8842 5.1580 Frc consts -- 0.1287 0.2110 0.2673 IR Inten -- 13.4671 3.1955 19.9473 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.12 -0.09 0.06 -0.08 0.01 0.02 -0.05 2 6 0.07 0.00 0.13 -0.12 0.03 0.10 -0.02 -0.04 0.01 3 6 0.04 0.05 0.15 -0.05 -0.03 0.05 0.02 -0.09 0.02 4 6 0.02 0.04 0.14 -0.08 -0.03 0.06 0.11 -0.08 -0.03 5 6 -0.01 -0.01 0.13 -0.08 0.00 0.10 0.11 -0.05 0.05 6 6 0.05 -0.04 -0.11 -0.09 0.06 -0.09 0.08 0.02 0.03 7 1 -0.05 0.04 -0.27 -0.07 0.04 -0.41 -0.04 -0.14 -0.10 8 1 0.13 -0.05 -0.31 -0.08 0.07 -0.20 -0.01 0.07 -0.13 9 1 0.10 0.00 0.24 -0.17 0.02 0.20 -0.07 -0.05 0.03 10 6 0.02 -0.02 -0.08 -0.01 -0.06 -0.10 -0.03 -0.17 0.01 11 6 -0.02 0.13 -0.09 -0.09 0.00 -0.07 -0.03 0.12 -0.13 12 1 -0.07 -0.03 0.23 -0.05 0.00 0.21 0.15 -0.04 0.10 13 1 0.05 -0.06 -0.29 -0.06 0.09 -0.22 0.10 0.07 0.06 14 1 0.05 0.37 -0.12 -0.13 0.21 -0.06 -0.17 0.49 -0.05 15 16 -0.02 0.05 -0.03 0.12 -0.01 0.08 -0.15 -0.06 0.01 16 8 -0.04 0.02 -0.07 -0.04 -0.10 0.04 0.21 0.13 0.16 17 8 -0.11 -0.21 0.07 0.29 0.10 -0.12 -0.07 0.19 -0.08 18 1 0.15 -0.24 -0.12 -0.04 -0.37 -0.13 -0.03 -0.29 0.00 19 1 -0.11 0.06 -0.31 -0.12 -0.06 -0.29 -0.19 0.02 -0.46 7 8 9 A A A Frequencies -- 341.1184 351.3915 431.1371 Red. masses -- 3.8784 4.5261 3.4619 Frc consts -- 0.2659 0.3293 0.3791 IR Inten -- 7.5966 13.1074 39.3775 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 0.07 0.01 0.07 0.08 0.01 -0.06 -0.07 2 6 0.16 0.08 -0.07 0.00 -0.02 -0.15 0.00 -0.03 0.08 3 6 0.06 0.18 0.01 0.04 -0.11 0.04 -0.04 0.05 -0.07 4 6 -0.03 0.16 0.05 0.06 -0.11 0.06 0.05 0.07 -0.14 5 6 -0.07 0.05 -0.10 0.14 0.00 -0.15 0.01 -0.01 0.05 6 6 0.00 -0.07 0.01 0.07 0.07 0.07 0.04 -0.07 0.03 7 1 -0.23 0.00 -0.38 0.11 -0.05 -0.15 -0.09 0.06 -0.27 8 1 0.15 -0.15 0.19 -0.04 0.11 0.19 0.02 -0.05 -0.17 9 1 0.29 0.10 -0.20 -0.05 -0.01 -0.42 0.03 -0.04 0.30 10 6 -0.03 -0.08 -0.09 0.03 -0.12 0.05 -0.10 -0.02 0.00 11 6 0.01 0.11 0.07 -0.08 0.06 -0.02 0.13 -0.03 0.01 12 1 -0.16 0.05 -0.26 0.26 0.03 -0.40 -0.08 -0.03 0.21 13 1 -0.04 -0.17 0.02 0.08 0.12 0.16 0.02 -0.07 0.12 14 1 0.01 0.12 0.07 0.01 0.23 -0.06 0.18 -0.41 -0.01 15 16 -0.05 -0.11 0.03 -0.06 0.11 0.11 -0.09 0.03 0.13 16 8 -0.08 -0.11 0.07 -0.19 0.00 -0.09 0.03 0.10 -0.15 17 8 0.02 0.07 -0.05 0.08 -0.11 -0.05 0.08 -0.03 -0.06 18 1 -0.06 -0.42 -0.12 0.03 -0.30 0.03 -0.23 -0.31 0.00 19 1 0.13 0.10 -0.01 -0.23 0.01 -0.12 0.20 0.08 0.41 10 11 12 A A A Frequencies -- 445.6622 468.6368 558.3035 Red. masses -- 3.0383 3.5959 4.0352 Frc consts -- 0.3555 0.4653 0.7411 IR Inten -- 9.9619 0.2475 5.8587 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.13 -0.14 -0.10 0.14 -0.03 -0.09 -0.10 2 6 -0.04 0.03 -0.02 -0.08 -0.01 -0.14 -0.09 -0.15 0.06 3 6 -0.06 0.01 0.26 -0.10 0.02 0.02 -0.15 0.01 -0.09 4 6 -0.02 0.02 0.06 0.05 0.03 0.22 0.08 0.04 0.07 5 6 -0.03 -0.03 -0.15 0.01 -0.08 0.04 0.13 0.05 -0.07 6 6 -0.08 -0.04 0.16 0.01 -0.07 -0.14 0.19 -0.07 0.11 7 1 -0.11 0.07 -0.21 -0.07 0.07 -0.02 -0.07 0.09 0.07 8 1 0.00 -0.02 -0.42 -0.19 -0.10 0.43 -0.11 0.07 -0.28 9 1 0.01 0.04 -0.21 0.03 0.02 -0.43 -0.04 -0.15 0.26 10 6 -0.02 0.00 0.01 -0.09 0.06 -0.01 -0.12 0.15 -0.10 11 6 0.06 -0.04 -0.02 0.13 0.03 -0.01 0.03 0.11 0.06 12 1 -0.01 -0.01 -0.49 -0.05 -0.08 -0.04 0.08 0.04 -0.24 13 1 -0.11 -0.05 0.42 0.08 0.02 -0.45 0.18 -0.02 0.30 14 1 0.08 -0.11 -0.03 0.27 0.15 -0.07 0.05 0.36 0.05 15 16 0.04 0.01 -0.03 0.01 0.00 0.02 0.02 0.01 -0.01 16 8 0.10 0.04 -0.03 0.11 0.07 -0.08 -0.08 -0.13 0.07 17 8 0.00 0.01 0.01 0.03 0.01 -0.01 0.02 0.02 0.00 18 1 0.17 -0.21 -0.05 -0.11 0.06 0.00 -0.20 0.34 -0.05 19 1 0.07 -0.02 0.05 0.03 0.00 -0.08 0.02 0.04 -0.22 13 14 15 A A A Frequencies -- 578.4894 643.4841 692.1948 Red. masses -- 5.4964 7.7056 4.5232 Frc consts -- 1.0837 1.8799 1.2769 IR Inten -- 5.6334 72.1874 23.6891 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.02 -0.08 -0.05 -0.03 0.03 0.09 0.08 -0.03 2 6 -0.08 0.25 0.06 0.00 0.06 -0.05 0.06 0.02 0.08 3 6 0.14 0.02 -0.13 0.00 0.02 0.10 0.08 -0.01 -0.21 4 6 0.18 0.03 -0.01 0.05 0.04 -0.16 -0.06 -0.06 0.28 5 6 0.05 -0.28 -0.05 0.00 -0.03 0.05 -0.05 -0.04 -0.06 6 6 -0.17 -0.06 0.01 0.00 -0.03 -0.05 -0.14 0.04 0.05 7 1 0.11 -0.16 0.24 0.03 0.09 -0.17 0.25 0.04 0.05 8 1 -0.11 -0.15 -0.10 -0.04 -0.07 0.17 0.16 -0.01 -0.18 9 1 -0.11 0.22 0.33 0.05 0.07 -0.15 -0.03 0.00 0.30 10 6 0.09 -0.11 0.04 -0.02 -0.01 0.08 0.08 0.10 -0.11 11 6 0.09 0.19 0.11 0.13 -0.11 -0.06 0.06 -0.14 -0.04 12 1 0.01 -0.27 0.00 -0.06 -0.05 0.32 0.07 0.00 -0.50 13 1 -0.09 0.15 0.20 0.01 0.01 -0.08 -0.16 -0.02 0.03 14 1 0.15 0.26 0.07 -0.01 -0.09 0.00 0.21 0.08 -0.10 15 16 0.02 0.00 -0.02 -0.09 0.25 -0.01 -0.10 0.03 0.07 16 8 -0.09 -0.02 0.01 0.13 -0.44 0.12 0.12 -0.06 -0.03 17 8 -0.01 -0.01 0.01 -0.07 0.02 -0.05 -0.01 0.00 -0.03 18 1 0.04 0.10 0.06 0.12 -0.20 0.01 -0.14 0.22 -0.03 19 1 0.09 0.17 0.03 0.46 -0.12 -0.31 -0.07 -0.20 -0.21 16 17 18 A A A Frequencies -- 742.7925 798.4191 831.0006 Red. masses -- 4.7994 1.2224 5.2342 Frc consts -- 1.5602 0.4591 2.1296 IR Inten -- 26.7359 49.9846 8.1574 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.03 -0.02 -0.01 0.06 -0.22 -0.17 -0.06 2 6 -0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 0.27 -0.01 3 6 0.01 -0.03 0.15 0.01 0.00 -0.02 0.10 0.08 -0.06 4 6 0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 -0.02 0.08 5 6 0.08 -0.12 0.03 0.00 0.00 0.05 0.06 0.15 0.03 6 6 -0.01 0.01 -0.01 0.01 -0.01 0.06 0.27 -0.12 0.04 7 1 0.20 0.39 -0.39 0.01 -0.11 0.18 0.07 0.05 -0.12 8 1 -0.02 0.01 -0.08 0.06 0.03 -0.54 -0.23 -0.13 0.05 9 1 0.01 0.06 -0.35 0.06 0.04 -0.40 0.12 0.25 0.28 10 6 0.20 0.37 -0.16 -0.01 -0.05 -0.03 0.11 0.00 0.05 11 6 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.14 -0.19 -0.09 12 1 0.14 -0.11 0.15 0.03 0.02 -0.34 -0.02 0.14 -0.22 13 1 0.07 0.15 -0.11 0.08 0.04 -0.55 0.31 0.02 0.02 14 1 -0.13 -0.08 0.04 -0.05 -0.10 0.01 -0.20 -0.20 -0.05 15 16 -0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 16 8 -0.06 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 17 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 18 1 0.25 0.05 -0.16 -0.04 0.15 0.00 0.09 -0.19 0.03 19 1 -0.02 0.02 0.08 0.07 0.05 0.08 -0.21 -0.18 -0.04 19 20 21 A A A Frequencies -- 862.7553 881.3158 902.3534 Red. masses -- 1.7935 2.9516 1.4699 Frc consts -- 0.7866 1.3507 0.7052 IR Inten -- 82.8502 5.0071 11.6965 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 -0.09 -0.02 -0.02 0.03 0.02 -0.06 2 6 0.01 -0.01 -0.03 -0.06 -0.14 -0.06 0.03 0.01 -0.09 3 6 0.00 0.03 -0.08 0.01 -0.10 -0.04 -0.02 0.00 0.07 4 6 0.02 -0.03 -0.01 -0.06 0.07 0.00 0.02 0.00 -0.02 5 6 0.02 -0.07 0.03 -0.08 0.16 0.04 0.02 -0.05 0.10 6 6 -0.03 0.02 0.05 -0.02 -0.01 0.03 -0.01 0.00 0.04 7 1 -0.07 0.29 -0.49 0.42 0.06 -0.17 -0.11 -0.07 0.13 8 1 0.05 0.03 -0.15 -0.18 0.09 0.04 -0.01 -0.03 0.41 9 1 -0.01 -0.02 0.19 -0.23 -0.17 0.21 -0.06 -0.03 0.54 10 6 -0.05 0.09 0.17 0.22 -0.02 0.06 -0.04 -0.01 -0.06 11 6 -0.01 -0.02 0.02 0.08 0.15 0.02 -0.03 0.02 -0.04 12 1 0.11 -0.04 -0.25 -0.18 0.15 -0.27 0.11 -0.01 -0.53 13 1 0.03 0.07 -0.35 -0.03 -0.07 -0.20 0.04 0.05 -0.24 14 1 -0.03 0.07 0.03 0.10 0.00 0.01 -0.09 -0.18 0.00 15 16 0.03 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.01 16 8 -0.01 0.00 0.01 0.02 -0.02 -0.01 -0.01 -0.01 0.01 17 8 -0.04 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 18 1 -0.21 -0.51 0.11 0.24 -0.27 0.02 0.08 0.19 -0.05 19 1 -0.08 -0.05 -0.07 0.30 0.19 0.10 0.09 0.07 0.13 22 23 24 A A A Frequencies -- 949.1356 971.6026 984.8634 Red. masses -- 1.5610 1.7183 1.7033 Frc consts -- 0.8285 0.9557 0.9734 IR Inten -- 8.7835 6.7378 0.6970 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.05 0.01 -0.01 -0.09 0.02 0.02 -0.14 2 6 0.00 0.02 -0.10 -0.02 0.00 0.08 -0.01 -0.01 0.08 3 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 4 6 0.01 -0.01 -0.04 0.01 -0.01 -0.11 -0.01 0.00 0.05 5 6 -0.02 0.04 -0.08 -0.05 0.04 0.09 0.02 0.00 -0.10 6 6 -0.01 0.00 0.09 -0.01 0.01 0.00 -0.01 -0.01 0.15 7 1 -0.08 -0.05 0.08 0.00 -0.01 0.02 0.04 0.01 -0.02 8 1 0.03 0.00 -0.24 -0.05 -0.05 0.43 -0.07 -0.03 0.55 9 1 -0.03 -0.02 0.47 0.07 0.03 -0.35 0.02 0.02 -0.28 10 6 0.01 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 0.01 11 6 0.05 -0.06 0.07 0.08 -0.08 0.10 -0.03 0.02 -0.03 12 1 -0.08 0.01 0.37 0.01 0.06 -0.40 -0.04 -0.03 0.40 13 1 0.03 -0.02 -0.46 -0.04 -0.07 -0.03 0.08 0.06 -0.57 14 1 0.13 0.33 0.02 0.13 0.46 0.05 -0.03 -0.14 -0.02 15 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.02 -0.02 -0.02 0.03 -0.02 0.01 -0.01 0.01 17 8 0.02 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 18 1 0.17 0.11 -0.05 0.01 0.00 0.00 -0.07 -0.03 0.02 19 1 -0.20 -0.16 -0.24 -0.24 -0.21 -0.33 0.07 0.06 0.10 25 26 27 A A A Frequencies -- 1048.1480 1068.0153 1084.6128 Red. masses -- 1.8424 6.4880 2.4197 Frc consts -- 1.1926 4.3603 1.6771 IR Inten -- 78.6031 151.3938 78.8869 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.01 0.03 -0.11 -0.01 0.02 -0.03 0.00 2 6 0.08 0.04 -0.01 -0.11 -0.03 -0.02 -0.03 0.05 -0.01 3 6 -0.05 -0.08 0.06 0.08 0.10 0.02 0.02 0.00 0.06 4 6 -0.04 0.06 -0.01 0.07 -0.11 -0.02 0.02 -0.06 -0.04 5 6 0.06 0.02 0.00 -0.12 0.01 -0.01 -0.04 0.01 0.01 6 6 -0.02 -0.07 -0.01 0.03 0.11 0.01 0.03 0.03 0.01 7 1 0.60 0.03 -0.04 -0.20 -0.03 0.10 0.52 0.04 -0.06 8 1 0.13 -0.15 0.00 -0.19 0.19 0.00 0.00 0.00 0.01 9 1 -0.09 0.02 0.08 0.21 0.00 0.05 0.11 0.05 0.07 10 6 -0.01 -0.02 -0.03 0.04 0.01 -0.03 -0.03 -0.01 -0.03 11 6 0.06 -0.04 -0.02 -0.03 0.06 0.01 -0.16 0.10 0.14 12 1 -0.15 -0.01 0.02 0.24 0.06 0.00 0.08 0.03 -0.01 13 1 0.03 0.05 0.00 -0.11 -0.20 -0.03 -0.03 -0.11 -0.02 14 1 -0.09 0.09 0.04 0.29 -0.03 -0.12 0.21 0.01 -0.04 15 16 0.05 -0.01 0.03 0.15 0.00 0.15 -0.03 0.00 -0.03 16 8 -0.04 0.03 0.02 0.04 -0.04 -0.01 0.13 -0.08 -0.09 17 8 -0.08 0.00 -0.07 -0.33 0.00 -0.29 0.05 0.00 0.05 18 1 -0.65 0.06 0.12 0.09 0.11 -0.03 -0.59 0.06 0.11 19 1 0.10 -0.04 -0.15 -0.36 0.05 0.34 -0.33 0.05 0.23 28 29 30 A A A Frequencies -- 1103.9575 1131.3813 1150.5108 Red. masses -- 2.5026 1.3009 1.4231 Frc consts -- 1.7970 0.9811 1.1099 IR Inten -- 7.0821 20.5784 8.4234 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 0.01 0.01 0.03 0.00 0.08 0.06 0.01 2 6 0.08 0.03 0.03 0.01 0.01 0.00 -0.06 0.04 -0.01 3 6 -0.02 -0.11 -0.05 -0.01 -0.01 0.00 0.02 0.03 0.01 4 6 -0.07 0.07 -0.02 0.01 0.02 -0.02 0.03 0.01 0.01 5 6 0.08 0.00 0.02 0.01 0.00 0.00 -0.05 -0.08 -0.01 6 6 0.02 -0.12 -0.01 0.01 -0.02 0.00 0.09 -0.03 0.01 7 1 -0.34 0.01 -0.03 0.00 0.01 -0.01 0.03 -0.01 0.03 8 1 0.15 -0.12 0.00 0.03 -0.01 0.00 -0.27 0.51 0.00 9 1 -0.43 -0.02 -0.11 -0.13 0.00 -0.02 -0.40 0.00 -0.04 10 6 -0.04 0.03 0.02 0.00 0.00 0.01 0.01 0.00 -0.01 11 6 -0.12 0.04 0.12 0.03 -0.01 -0.09 0.01 -0.02 0.00 12 1 -0.39 -0.06 -0.07 -0.18 -0.02 -0.03 -0.46 -0.13 -0.06 13 1 0.12 0.14 0.02 -0.01 -0.05 -0.01 -0.08 -0.41 -0.03 14 1 0.09 0.10 0.01 0.68 -0.01 -0.34 -0.15 -0.03 0.07 15 16 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 16 8 0.10 -0.04 -0.09 -0.04 -0.01 0.09 -0.01 0.01 0.00 17 8 -0.05 0.00 -0.05 0.02 0.00 0.02 0.00 0.00 0.00 18 1 0.50 0.01 -0.11 -0.04 -0.03 0.01 -0.12 -0.02 0.03 19 1 -0.21 -0.02 0.04 -0.48 0.01 0.34 0.07 -0.02 -0.08 31 32 33 A A A Frequencies -- 1156.8578 1199.9138 1236.7617 Red. masses -- 1.4208 1.1320 1.2289 Frc consts -- 1.1203 0.9603 1.1075 IR Inten -- 9.0655 54.9029 25.9457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.01 -0.01 0.00 -0.03 0.05 0.00 2 6 0.03 -0.09 0.00 0.01 -0.01 -0.01 0.04 0.01 0.01 3 6 -0.02 0.07 0.01 0.02 0.00 0.02 -0.06 -0.02 -0.02 4 6 0.00 0.09 0.00 -0.01 -0.01 0.00 -0.01 0.04 0.00 5 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.07 0.00 0.01 6 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.01 7 1 0.14 -0.05 0.10 -0.34 -0.19 0.56 0.26 -0.07 0.26 8 1 -0.29 0.37 -0.01 0.04 -0.08 0.00 -0.20 0.28 -0.01 9 1 0.40 -0.04 0.05 -0.20 -0.03 0.00 0.37 0.05 0.04 10 6 0.05 -0.03 0.00 0.06 0.06 -0.04 -0.03 0.02 -0.01 11 6 -0.04 -0.05 0.01 0.00 0.01 0.01 -0.03 -0.01 0.01 12 1 -0.32 -0.10 -0.05 0.05 0.01 0.01 0.30 0.02 0.04 13 1 0.23 0.59 0.07 0.03 0.08 0.01 -0.22 -0.50 -0.06 14 1 0.03 0.00 -0.02 0.00 -0.02 0.01 0.06 0.00 -0.03 15 16 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 16 8 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.08 0.01 -0.37 -0.57 0.02 0.26 -0.33 -0.09 19 1 -0.15 -0.07 -0.03 -0.01 -0.01 -0.03 -0.03 -0.01 -0.02 34 35 36 A A A Frequencies -- 1245.9302 1265.1774 1268.6219 Red. masses -- 1.2916 1.2155 1.1293 Frc consts -- 1.1813 1.1464 1.0709 IR Inten -- 29.8285 18.1785 26.1857 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 0.04 -0.02 0.00 0.02 -0.01 0.00 2 6 -0.08 -0.01 -0.01 -0.02 0.02 0.00 -0.01 0.02 0.00 3 6 -0.06 0.05 -0.02 0.01 0.02 0.00 0.01 -0.01 0.00 4 6 0.08 0.02 0.02 -0.03 -0.02 -0.02 -0.01 -0.02 -0.01 5 6 -0.01 -0.01 0.00 -0.04 -0.03 0.00 -0.03 -0.01 0.00 6 6 0.01 0.05 0.00 0.04 0.00 0.01 0.02 0.00 0.00 7 1 0.45 -0.04 0.21 0.28 -0.01 0.09 0.14 -0.01 0.10 8 1 0.34 -0.42 0.01 0.05 -0.03 0.00 0.02 -0.01 0.00 9 1 -0.07 -0.01 -0.01 -0.18 0.00 -0.03 0.01 0.02 0.00 10 6 -0.02 0.00 0.00 -0.05 0.01 -0.01 -0.04 0.02 -0.01 11 6 0.01 -0.01 -0.02 -0.05 0.01 0.04 -0.04 -0.06 -0.03 12 1 -0.29 -0.04 -0.04 0.13 -0.01 0.00 -0.04 -0.02 0.00 13 1 0.00 0.00 0.00 0.12 0.20 0.02 0.07 0.12 0.02 14 1 -0.27 -0.11 0.10 0.50 -0.27 -0.21 0.06 0.67 -0.03 15 16 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 -0.02 0.03 0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.31 -0.26 -0.09 0.18 -0.11 -0.06 0.10 -0.13 -0.04 19 1 -0.27 -0.05 0.05 0.40 -0.03 -0.47 0.45 0.17 0.48 37 38 39 A A A Frequencies -- 1272.8771 1294.1312 1354.1421 Red. masses -- 1.8486 1.5706 4.1438 Frc consts -- 1.7647 1.5498 4.4769 IR Inten -- 24.4583 39.5916 5.3435 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.02 0.03 0.00 -0.12 -0.15 -0.02 2 6 0.00 0.06 0.00 -0.05 -0.03 -0.01 0.14 -0.09 0.01 3 6 0.04 -0.12 0.00 -0.05 0.00 0.00 0.25 -0.04 0.04 4 6 -0.05 -0.16 -0.01 0.09 0.03 0.00 0.20 0.03 0.02 5 6 -0.02 0.04 0.00 0.06 0.01 0.01 0.08 0.15 0.02 6 6 0.02 0.01 0.00 -0.01 0.05 0.00 -0.16 0.09 -0.01 7 1 -0.07 0.00 0.10 -0.30 -0.01 -0.08 0.16 0.05 0.03 8 1 -0.01 0.04 0.00 0.21 -0.28 0.01 -0.34 0.17 -0.03 9 1 0.65 0.12 0.09 0.34 0.01 0.04 -0.44 -0.15 -0.07 10 6 -0.09 0.06 -0.01 0.10 -0.02 0.01 -0.20 0.07 -0.03 11 6 0.09 0.09 0.00 -0.12 -0.05 0.02 -0.09 -0.06 -0.02 12 1 -0.63 -0.05 -0.08 -0.39 -0.04 -0.05 -0.47 0.08 -0.05 13 1 0.05 0.08 0.01 -0.17 -0.33 -0.04 -0.23 -0.09 -0.03 14 1 0.00 -0.15 0.02 0.27 0.01 -0.13 -0.01 -0.09 -0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 -0.01 0.00 0.01 0.00 0.02 0.00 -0.02 0.01 0.01 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 18 1 0.05 -0.14 -0.04 -0.19 0.09 0.07 0.05 -0.03 -0.05 19 1 0.04 0.03 -0.08 0.40 0.02 -0.16 0.07 -0.03 -0.07 40 41 42 A A A Frequencies -- 1490.2020 1532.3096 1638.7929 Red. masses -- 4.9357 5.0444 10.4072 Frc consts -- 6.4579 6.9783 16.4677 IR Inten -- 14.7527 38.8762 4.0256 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.13 0.02 0.01 0.19 0.01 -0.06 0.33 0.01 2 6 -0.04 0.18 0.01 -0.21 -0.07 -0.03 -0.13 -0.19 -0.03 3 6 -0.23 -0.11 -0.04 0.25 -0.20 0.03 0.13 0.47 0.05 4 6 0.26 -0.04 0.03 0.16 0.23 0.03 0.04 -0.38 -0.02 5 6 -0.03 0.18 0.01 -0.21 0.02 -0.02 0.15 0.21 0.03 6 6 -0.19 -0.17 -0.03 0.06 -0.18 -0.01 -0.16 -0.45 -0.05 7 1 -0.12 -0.01 0.00 -0.13 0.03 -0.03 0.23 0.01 0.04 8 1 -0.23 0.47 0.00 0.20 -0.13 0.02 0.11 -0.02 0.01 9 1 -0.04 0.15 0.00 0.49 0.01 0.06 0.02 -0.08 0.00 10 6 0.08 0.00 0.01 -0.09 0.06 -0.01 -0.01 -0.03 -0.01 11 6 -0.07 -0.02 -0.01 -0.04 -0.06 -0.02 0.00 0.03 0.00 12 1 0.05 0.16 0.01 0.46 0.10 0.06 -0.10 0.09 0.00 13 1 0.13 0.52 0.05 0.16 0.15 0.03 0.06 0.12 0.02 14 1 -0.02 -0.08 0.00 -0.08 -0.06 0.03 0.04 0.00 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 -0.01 0.00 0.01 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 18 1 0.01 -0.04 0.00 -0.08 0.01 0.02 0.03 0.04 -0.01 19 1 0.07 0.01 -0.04 -0.15 -0.05 -0.03 0.17 0.03 0.02 43 44 45 A A A Frequencies -- 1649.9327 2652.9986 2655.3388 Red. masses -- 10.9545 1.0843 1.0856 Frc consts -- 17.5702 4.4963 4.5099 IR Inten -- 16.8035 66.5221 88.9285 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.36 0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.02 -0.04 0.51 0.15 -0.02 0.23 0.07 8 1 -0.01 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.03 0.01 -0.01 -0.01 -0.04 -0.07 0.00 -0.02 -0.03 11 6 0.03 0.00 0.01 0.01 -0.02 0.03 -0.03 0.04 -0.06 12 1 -0.13 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 -0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.07 -0.02 -0.13 -0.01 -0.31 0.28 0.01 0.68 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 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 18 1 -0.04 0.02 0.03 0.16 -0.08 0.71 0.07 -0.03 0.32 19 1 -0.12 -0.02 0.01 -0.04 0.23 -0.04 0.09 -0.52 0.10 46 47 48 A A A Frequencies -- 2719.9771 2734.3483 2747.4135 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5588 4.6267 4.7568 IR Inten -- 60.4679 89.7589 14.0262 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 7 1 0.00 0.06 0.02 -0.04 0.74 0.27 0.00 0.05 0.02 8 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 -0.08 9 1 0.00 0.00 0.00 0.01 -0.12 -0.01 -0.04 0.34 0.02 10 6 0.00 0.00 0.00 0.01 -0.06 0.02 0.00 0.00 0.00 11 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.06 0.00 0.00 0.01 0.00 -0.07 0.52 0.02 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.48 -0.21 0.04 14 1 0.23 -0.03 0.54 -0.02 0.00 -0.04 0.01 0.00 0.02 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 18 1 -0.01 0.00 -0.04 -0.12 0.03 -0.57 -0.01 0.00 -0.03 19 1 -0.15 0.76 -0.19 0.01 -0.05 0.01 -0.01 0.03 -0.01 49 50 51 A A A Frequencies -- 2752.0833 2757.7743 2766.7433 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8023 4.8670 IR Inten -- 64.7679 213.2350 135.8773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 2 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 7 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 0.06 0.02 8 1 0.48 0.36 0.09 0.15 0.11 0.03 0.41 0.31 0.07 9 1 0.04 -0.32 -0.02 -0.08 0.71 0.04 -0.06 0.48 0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.09 0.70 0.03 -0.04 0.31 0.01 0.04 -0.35 -0.01 13 1 0.15 -0.07 0.01 -0.53 0.23 -0.05 0.54 -0.24 0.05 14 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 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 18 1 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.04 19 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.068922620.936813181.11360 X 0.99998 0.00026 0.00617 Y -0.00032 0.99996 0.00941 Z -0.00617 -0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42550 0.68859 0.56733 Zero-point vibrational energy 356048.0 (Joules/Mol) 85.09752 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.31 166.48 211.69 340.53 389.64 (Kelvin) 426.67 490.79 505.57 620.31 641.21 674.26 803.27 832.32 925.83 995.91 1068.71 1148.75 1195.62 1241.31 1268.02 1298.28 1365.59 1397.92 1417.00 1508.05 1536.63 1560.51 1588.35 1627.80 1655.33 1664.46 1726.41 1779.42 1792.61 1820.31 1825.26 1831.38 1861.96 1948.31 2144.07 2204.65 2357.85 2373.88 3817.07 3820.44 3913.44 3934.11 3952.91 3959.63 3967.82 3980.72 Zero-point correction= 0.135612 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100422 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066033 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021454 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.810 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.580 24.338 Vibration 1 0.595 1.979 4.978 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.644534D-46 -46.190754 -106.358142 Total V=0 0.153494D+17 16.186090 37.269851 Vib (Bot) 0.844425D-60 -60.073439 -138.324205 Vib (Bot) 1 0.448672D+01 0.651929 1.501121 Vib (Bot) 2 0.176781D+01 0.247436 0.569743 Vib (Bot) 3 0.137929D+01 0.139654 0.321565 Vib (Bot) 4 0.829708D+00 -0.081075 -0.186682 Vib (Bot) 5 0.713346D+00 -0.146700 -0.337789 Vib (Bot) 6 0.642537D+00 -0.192102 -0.442331 Vib (Bot) 7 0.543957D+00 -0.264436 -0.608886 Vib (Bot) 8 0.524579D+00 -0.280189 -0.645158 Vib (Bot) 9 0.403779D+00 -0.393856 -0.906888 Vib (Bot) 10 0.386143D+00 -0.413251 -0.951546 Vib (Bot) 11 0.360338D+00 -0.443289 -1.020712 Vib (Bot) 12 0.278843D+00 -0.554640 -1.277106 Vib (Bot) 13 0.263812D+00 -0.578705 -1.332517 Vib (V=0) 0.201097D+03 2.303405 5.303787 Vib (V=0) 1 0.501449D+01 0.700227 1.612332 Vib (V=0) 2 0.233716D+01 0.368689 0.848937 Vib (V=0) 3 0.196712D+01 0.293830 0.676568 Vib (V=0) 4 0.146872D+01 0.166938 0.384390 Vib (V=0) 5 0.137113D+01 0.137078 0.315633 Vib (V=0) 6 0.131416D+01 0.118648 0.273196 Vib (V=0) 7 0.123884D+01 0.093016 0.214178 Vib (V=0) 8 0.122470D+01 0.088028 0.202692 Vib (V=0) 9 0.114268D+01 0.057925 0.133376 Vib (V=0) 10 0.113175D+01 0.053750 0.123764 Vib (V=0) 11 0.111631D+01 0.047787 0.110033 Vib (V=0) 12 0.107250D+01 0.030396 0.069990 Vib (V=0) 13 0.106533D+01 0.027484 0.063284 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891602D+06 5.950171 13.700775 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023714 0.000022616 0.000013005 2 6 0.000032606 0.000002765 -0.000017473 3 6 -0.000020183 -0.000031919 0.000015362 4 6 -0.000011951 0.000028840 0.000004159 5 6 0.000028734 0.000014441 -0.000017704 6 6 -0.000007897 -0.000031033 0.000008550 7 1 -0.000004378 -0.000007900 -0.000003153 8 1 0.000002581 -0.000001693 -0.000002071 9 1 -0.000004714 -0.000000698 0.000002106 10 6 0.000023942 0.000013265 -0.000026145 11 6 -0.000004318 0.000007199 -0.000015921 12 1 -0.000004354 -0.000002984 0.000001596 13 1 0.000001540 0.000003339 -0.000001113 14 1 -0.000000994 0.000000778 0.000003695 15 16 -0.000010636 -0.000022257 0.000000216 16 8 -0.000006311 0.000005715 0.000021460 17 8 0.000013622 0.000001540 0.000002406 18 1 -0.000002365 0.000001635 0.000007578 19 1 -0.000001209 -0.000003650 0.000003448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032606 RMS 0.000013953 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023960 RMS 0.000006187 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 --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04167 0.04468 Eigenvalues --- 0.06090 0.07069 0.08310 0.08369 0.08939 Eigenvalues --- 0.09099 0.10927 0.11037 0.11093 0.11839 Eigenvalues --- 0.14166 0.14527 0.15188 0.15632 0.16197 Eigenvalues --- 0.16384 0.19369 0.21235 0.24581 0.25088 Eigenvalues --- 0.25230 0.25794 0.26356 0.26460 0.27384 Eigenvalues --- 0.27934 0.28122 0.33875 0.38442 0.40297 Eigenvalues --- 0.48165 0.49205 0.52692 0.53106 0.53615 Eigenvalues --- 0.68713 Angle between quadratic step and forces= 66.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018652 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63713 0.00002 0.00000 0.00011 0.00011 2.63724 R2 2.64480 -0.00002 0.00000 -0.00011 -0.00011 2.64469 R3 2.05841 0.00000 0.00000 -0.00001 -0.00001 2.05841 R4 2.65600 -0.00001 0.00000 -0.00011 -0.00011 2.65590 R5 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R6 2.66167 0.00002 0.00000 0.00011 0.00011 2.66178 R7 2.80352 0.00002 0.00000 0.00007 0.00007 2.80359 R8 2.64728 -0.00002 0.00000 -0.00010 -0.00010 2.64719 R9 2.83888 -0.00001 0.00000 0.00000 0.00000 2.83888 R10 2.63814 0.00002 0.00000 0.00011 0.00011 2.63825 R11 2.05886 0.00000 0.00000 -0.00001 -0.00001 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.08980 0.00001 0.00000 0.00004 0.00004 2.08984 R14 3.47999 -0.00001 0.00000 -0.00015 -0.00015 3.47985 R15 2.10312 0.00000 0.00000 0.00002 0.00002 2.10314 R16 2.09200 0.00000 0.00000 0.00001 0.00001 2.09201 R17 2.70763 -0.00001 0.00000 -0.00007 -0.00007 2.70755 R18 2.09526 0.00000 0.00000 0.00000 0.00000 2.09525 R19 3.17309 0.00002 0.00000 0.00005 0.00005 3.17314 R20 2.76834 0.00001 0.00000 0.00003 0.00003 2.76838 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09231 0.00000 0.00000 -0.00007 -0.00007 2.09224 A3 2.09272 0.00000 0.00000 0.00008 0.00008 2.09280 A4 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A5 2.08996 0.00000 0.00000 -0.00009 -0.00009 2.08987 A6 2.09359 0.00001 0.00000 0.00009 0.00009 2.09368 A7 2.08225 0.00000 0.00000 0.00001 0.00001 2.08226 A8 2.09661 0.00000 0.00000 -0.00001 -0.00001 2.09660 A9 2.10391 0.00000 0.00000 0.00000 0.00000 2.10391 A10 2.09512 0.00000 0.00000 -0.00002 -0.00002 2.09510 A11 2.08053 0.00000 0.00000 0.00005 0.00005 2.08057 A12 2.10687 0.00000 0.00000 -0.00003 -0.00003 2.10684 A13 2.09842 0.00000 0.00000 0.00001 0.00001 2.09843 A14 2.09326 0.00001 0.00000 0.00009 0.00009 2.09334 A15 2.09150 -0.00001 0.00000 -0.00010 -0.00010 2.09141 A16 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09521 0.00000 0.00000 0.00008 0.00008 2.09528 A18 2.09531 0.00000 0.00000 -0.00008 -0.00008 2.09523 A19 1.96194 0.00000 0.00000 -0.00009 -0.00009 1.96184 A20 1.98107 0.00000 0.00000 0.00010 0.00010 1.98117 A21 1.91829 0.00000 0.00000 -0.00013 -0.00013 1.91816 A22 1.87180 0.00000 0.00000 -0.00001 -0.00001 1.87180 A23 1.82825 0.00000 0.00000 0.00004 0.00004 1.82830 A24 1.89503 0.00000 0.00000 0.00008 0.00008 1.89511 A25 1.96481 0.00000 0.00000 -0.00005 -0.00005 1.96476 A26 1.90101 0.00000 0.00000 0.00005 0.00005 1.90105 A27 1.97792 0.00000 0.00000 -0.00005 -0.00005 1.97787 A28 1.91526 0.00000 0.00000 0.00004 0.00004 1.91530 A29 1.90224 0.00000 0.00000 0.00000 0.00000 1.90223 A30 1.79463 0.00001 0.00000 0.00003 0.00003 1.79466 A31 1.77646 0.00000 0.00000 0.00000 0.00000 1.77646 A32 1.80186 0.00000 0.00000 0.00002 0.00002 1.80188 A33 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A34 2.08404 0.00001 0.00000 0.00010 0.00010 2.08414 D1 0.00434 0.00000 0.00000 0.00002 0.00002 0.00436 D2 3.13722 0.00000 0.00000 0.00002 0.00002 3.13724 D3 -3.13575 0.00000 0.00000 0.00001 0.00001 -3.13574 D4 -0.00286 0.00000 0.00000 0.00000 0.00000 -0.00286 D5 0.01086 0.00000 0.00000 0.00001 0.00001 0.01087 D6 -3.13664 0.00000 0.00000 0.00000 0.00000 -3.13665 D7 -3.13224 0.00000 0.00000 0.00003 0.00003 -3.13221 D8 0.00344 0.00000 0.00000 0.00001 0.00001 0.00345 D9 -0.01697 0.00000 0.00000 -0.00003 -0.00003 -0.01700 D10 3.09364 0.00000 0.00000 -0.00008 -0.00008 3.09356 D11 3.13335 0.00000 0.00000 -0.00002 -0.00002 3.13333 D12 -0.03923 0.00000 0.00000 -0.00007 -0.00007 -0.03930 D13 0.01456 0.00000 0.00000 -0.00001 -0.00001 0.01456 D14 -3.08799 0.00000 0.00000 -0.00006 -0.00006 -3.08805 D15 -3.09591 0.00000 0.00000 0.00004 0.00004 -3.09587 D16 0.08472 0.00000 0.00000 -0.00001 -0.00001 0.08470 D17 0.33642 0.00000 0.00000 0.00027 0.00027 0.33669 D18 2.46476 0.00000 0.00000 0.00026 0.00026 2.46502 D19 -1.69252 0.00000 0.00000 0.00035 0.00035 -1.69218 D20 -2.83654 0.00000 0.00000 0.00022 0.00022 -2.83632 D21 -0.70821 0.00000 0.00000 0.00022 0.00022 -0.70799 D22 1.41770 0.00000 0.00000 0.00030 0.00030 1.41800 D23 0.00047 0.00000 0.00000 0.00004 0.00004 0.00051 D24 -3.13890 0.00000 0.00000 0.00004 0.00004 -3.13886 D25 3.10242 0.00000 0.00000 0.00010 0.00010 3.10252 D26 -0.03695 0.00000 0.00000 0.00010 0.00010 -0.03685 D27 -1.28815 0.00000 0.00000 -0.00027 -0.00027 -1.28842 D28 0.84019 -0.00001 0.00000 -0.00022 -0.00022 0.83997 D29 2.82616 0.00000 0.00000 -0.00019 -0.00019 2.82597 D30 1.89275 0.00000 0.00000 -0.00033 -0.00033 1.89243 D31 -2.26209 0.00000 0.00000 -0.00028 -0.00028 -2.26237 D32 -0.27613 0.00000 0.00000 -0.00025 -0.00025 -0.27637 D33 -0.01324 0.00000 0.00000 -0.00005 -0.00005 -0.01328 D34 3.13427 0.00000 0.00000 -0.00003 -0.00003 3.13424 D35 3.12613 0.00000 0.00000 -0.00004 -0.00004 3.12609 D36 -0.00955 0.00000 0.00000 -0.00003 -0.00003 -0.00957 D37 0.41608 0.00000 0.00000 -0.00021 -0.00021 0.41587 D38 2.39871 0.00000 0.00000 -0.00020 -0.00020 2.39850 D39 2.59380 0.00000 0.00000 -0.00026 -0.00026 2.59354 D40 -1.70676 0.00000 0.00000 -0.00026 -0.00026 -1.70701 D41 -1.72273 0.00000 0.00000 -0.00017 -0.00017 -1.72290 D42 0.25990 0.00000 0.00000 -0.00017 -0.00017 0.25973 D43 -1.10382 0.00000 0.00000 0.00013 0.00013 -1.10369 D44 1.05428 0.00000 0.00000 0.00013 0.00013 1.05441 D45 3.07649 0.00000 0.00000 0.00015 0.00015 3.07664 D46 0.46559 0.00000 0.00000 0.00008 0.00008 0.46567 D47 -1.43342 0.00000 0.00000 0.00006 0.00006 -1.43336 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000729 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-1.477606D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3996 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4055 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4085 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4009 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.396 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1059 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8415 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1129 -DE/DX = 0.0 ! ! R16 R(11,14) 1.107 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,19) 1.1088 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6791 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4649 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2153 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8806 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9041 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2983 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.746 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9538 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3039 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.127 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.545 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0414 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2055 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7147 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2308 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9348 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8343 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9002 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0466 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0524 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.4107 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.5069 -DE/DX = 0.0 ! ! A21 A(3,10,18) 109.9097 -DE/DX = 0.0 ! ! A22 A(7,10,15) 107.2465 -DE/DX = 0.0 ! ! A23 A(7,10,18) 104.7512 -DE/DX = 0.0 ! ! A24 A(15,10,18) 108.5772 -DE/DX = 0.0 ! ! A25 A(4,11,14) 112.5752 -DE/DX = 0.0 ! ! A26 A(4,11,16) 108.9196 -DE/DX = 0.0 ! ! A27 A(4,11,19) 113.3266 -DE/DX = 0.0 ! ! A28 A(14,11,16) 109.7364 -DE/DX = 0.0 ! ! A29 A(14,11,19) 108.9903 -DE/DX = 0.0 ! ! A30 A(16,11,19) 102.825 -DE/DX = 0.0 ! ! A31 A(10,15,16) 101.7835 -DE/DX = 0.0 ! ! A32 A(10,15,17) 103.2392 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.5524 -DE/DX = 0.0 ! ! A34 A(11,16,15) 119.4064 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2485 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.7495 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.6651 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.164 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6222 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7165 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4643 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.197 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9724 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.2525 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5277 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.2475 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8344 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.9287 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -177.3828 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8541 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 19.2757 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 141.2203 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -96.9745 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -162.5217 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -40.5772 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 81.228 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0267 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8459 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.7556 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.117 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -73.8055 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 48.1395 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 161.9268 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 108.4469 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -129.6081 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -15.8209 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7584 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.5803 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.1142 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.547 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) 23.8397 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) 137.4358 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 148.614 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) -97.7899 -DE/DX = 0.0 ! ! D41 D(18,10,15,16) -98.7049 -DE/DX = 0.0 ! ! D42 D(18,10,15,17) 14.8912 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) -63.2443 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) 60.4058 -DE/DX = 0.0 ! ! D45 D(19,11,16,15) 176.2697 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) 26.6762 -DE/DX = 0.0 ! ! D47 D(17,15,16,11) -82.1289 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C8H8O2S1|SB6014|03-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||E X3_PRODUCTOPTPM6||0,1|C,-7.2409575107,-0.3385255076,1.0853701716|C,-6. 0487329241,-0.7244620488,0.4712863239|C,-5.1706043273,0.2443814359,-0. 0441291208|C,-5.516495952,1.6066704317,0.0474295907|C,-6.7165205993,1. 9857217332,0.662840274|C,-7.5737269849,1.0170286615,1.1879774334|H,-3. 8648400795,-1.2339412765,-0.9297923285|H,-7.9139414366,-1.0948442443,1 .4873305216|H,-5.795600737,-1.7805351271,0.3992962579|C,-3.8762452119, -0.1663632993,-0.6415143798|C,-4.6100679192,2.6359070979,-0.5656619206 |H,-6.9835525776,3.0398258447,0.7304745842|H,-8.502121607,1.3151949681 ,1.6715884729|H,-3.6832787011,2.7889630527,0.020142422|S,-3.4145673928 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DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 11:40:46 2017.