Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14172. 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 05-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy Product Opt PM6.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.80124 0.2795 0. C -0.27501 0.2795 0. C -1.14552 2.68763 0. C -2.31898 1.71175 0.00078 H -2.17453 -0.26719 -0.9032 H -2.95669 1.89397 -0.9015 H -1.5266 3.74189 0.00003 H 0.10607 -0.77475 0. S 0.22361 1.01145 1.24298 O 1.07587 0.41996 2.2839 O -0.29358 2.44389 1.24265 C -0.29488 2.44342 -1.24345 C 0.22349 1.01141 -1.24306 C -0.04002 3.36508 -2.20374 H 0.8148 3.25932 -2.83856 H -0.69587 4.20139 -2.32755 C 1.01022 0.46628 -2.20246 H 1.31594 1.05092 -3.04486 H 1.32676 -0.55228 -2.11727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 estimate D2E/DX2 ! ! R2 R(1,4) 1.5229 estimate D2E/DX2 ! ! R3 R(1,5) 1.1198 estimate D2E/DX2 ! ! R4 R(2,8) 1.121 estimate D2E/DX2 ! ! R5 R(2,9) 1.5262 estimate D2E/DX2 ! ! R6 R(2,13) 1.5262 estimate D2E/DX2 ! ! R7 R(3,4) 1.5262 estimate D2E/DX2 ! ! R8 R(3,7) 1.121 estimate D2E/DX2 ! ! R9 R(3,11) 1.5262 estimate D2E/DX2 ! ! R10 R(3,12) 1.5262 estimate D2E/DX2 ! ! R11 R(4,6) 1.1198 estimate D2E/DX2 ! ! R12 R(9,10) 1.4696 estimate D2E/DX2 ! ! R13 R(9,11) 1.523 estimate D2E/DX2 ! ! R14 R(12,13) 1.5229 estimate D2E/DX2 ! ! R15 R(12,14) 1.3552 estimate D2E/DX2 ! ! R16 R(13,17) 1.3552 estimate D2E/DX2 ! ! R17 R(14,15) 1.07 estimate D2E/DX2 ! ! R18 R(14,16) 1.07 estimate D2E/DX2 ! ! R19 R(17,18) 1.07 estimate D2E/DX2 ! ! R20 R(17,19) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8743 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4722 estimate D2E/DX2 ! ! A3 A(4,1,5) 110.2558 estimate D2E/DX2 ! ! A4 A(1,2,8) 109.8732 estimate D2E/DX2 ! ! A5 A(1,2,9) 109.0686 estimate D2E/DX2 ! ! A6 A(1,2,13) 109.0637 estimate D2E/DX2 ! ! A7 A(8,2,9) 109.8744 estimate D2E/DX2 ! ! A8 A(8,2,13) 109.8745 estimate D2E/DX2 ! ! A9 A(9,2,13) 109.0639 estimate D2E/DX2 ! ! A10 A(4,3,7) 109.8742 estimate D2E/DX2 ! ! A11 A(4,3,11) 109.0651 estimate D2E/DX2 ! ! A12 A(4,3,12) 109.0642 estimate D2E/DX2 ! ! A13 A(7,3,11) 109.8724 estimate D2E/DX2 ! ! A14 A(7,3,12) 109.8752 estimate D2E/DX2 ! ! A15 A(11,3,12) 109.0672 estimate D2E/DX2 ! ! A16 A(1,4,3) 109.8736 estimate D2E/DX2 ! ! A17 A(1,4,6) 110.2561 estimate D2E/DX2 ! ! A18 A(3,4,6) 109.4746 estimate D2E/DX2 ! ! A19 A(2,9,10) 124.9802 estimate D2E/DX2 ! ! A20 A(2,9,11) 109.8743 estimate D2E/DX2 ! ! A21 A(10,9,11) 125.1455 estimate D2E/DX2 ! ! A22 A(3,11,9) 109.8738 estimate D2E/DX2 ! ! A23 A(3,12,13) 109.8742 estimate D2E/DX2 ! ! A24 A(3,12,14) 124.9807 estimate D2E/DX2 ! ! A25 A(13,12,14) 125.1451 estimate D2E/DX2 ! ! A26 A(2,13,12) 109.8738 estimate D2E/DX2 ! ! A27 A(2,13,17) 124.981 estimate D2E/DX2 ! ! A28 A(12,13,17) 125.1452 estimate D2E/DX2 ! ! A29 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A30 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A31 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! A32 A(13,17,18) 120.2269 estimate D2E/DX2 ! ! A33 A(13,17,19) 119.8865 estimate D2E/DX2 ! ! A34 A(18,17,19) 119.8865 estimate D2E/DX2 ! ! D1 D(4,1,2,8) 179.9686 estimate D2E/DX2 ! ! D2 D(4,1,2,9) 59.4764 estimate D2E/DX2 ! ! D3 D(4,1,2,13) -59.542 estimate D2E/DX2 ! ! D4 D(5,1,2,8) -58.8141 estimate D2E/DX2 ! ! D5 D(5,1,2,9) -179.3064 estimate D2E/DX2 ! ! D6 D(5,1,2,13) 61.6752 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 120.8008 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -120.6933 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0551 estimate D2E/DX2 ! ! D11 D(1,2,9,10) 120.4656 estimate D2E/DX2 ! ! D12 D(1,2,9,11) -59.5342 estimate D2E/DX2 ! ! D13 D(8,2,9,10) -0.0258 estimate D2E/DX2 ! ! D14 D(8,2,9,11) 179.9743 estimate D2E/DX2 ! ! D15 D(13,2,9,10) -120.516 estimate D2E/DX2 ! ! D16 D(13,2,9,11) 59.4841 estimate D2E/DX2 ! ! D17 D(1,2,13,12) 59.4798 estimate D2E/DX2 ! ! D18 D(1,2,13,17) -120.5203 estimate D2E/DX2 ! ! D19 D(8,2,13,12) 179.9683 estimate D2E/DX2 ! ! D20 D(8,2,13,17) -0.0318 estimate D2E/DX2 ! ! D21 D(9,2,13,12) -59.5415 estimate D2E/DX2 ! ! D22 D(9,2,13,17) 120.4584 estimate D2E/DX2 ! ! D23 D(7,3,4,1) 179.9705 estimate D2E/DX2 ! ! D24 D(7,3,4,6) 58.7519 estimate D2E/DX2 ! ! D25 D(11,3,4,1) -59.5413 estimate D2E/DX2 ! ! D26 D(11,3,4,6) 179.24 estimate D2E/DX2 ! ! D27 D(12,3,4,1) 59.4794 estimate D2E/DX2 ! ! D28 D(12,3,4,6) -61.7392 estimate D2E/DX2 ! ! D29 D(4,3,11,9) 59.4837 estimate D2E/DX2 ! ! D30 D(7,3,11,9) 179.973 estimate D2E/DX2 ! ! D31 D(12,3,11,9) -59.5352 estimate D2E/DX2 ! ! D32 D(4,3,12,13) -59.5417 estimate D2E/DX2 ! ! D33 D(4,3,12,14) 120.4581 estimate D2E/DX2 ! ! D34 D(7,3,12,13) 179.9679 estimate D2E/DX2 ! ! D35 D(7,3,12,14) -0.0324 estimate D2E/DX2 ! ! D36 D(11,3,12,13) 59.4778 estimate D2E/DX2 ! ! D37 D(11,3,12,14) -120.5225 estimate D2E/DX2 ! ! D38 D(2,9,11,3) 0.0447 estimate D2E/DX2 ! ! D39 D(10,9,11,3) -179.9551 estimate D2E/DX2 ! ! D40 D(3,12,13,2) 0.0517 estimate D2E/DX2 ! ! D41 D(3,12,13,17) -179.9482 estimate D2E/DX2 ! ! D42 D(14,12,13,2) -179.9481 estimate D2E/DX2 ! ! D43 D(14,12,13,17) 0.052 estimate D2E/DX2 ! ! D44 D(3,12,14,15) 157.8769 estimate D2E/DX2 ! ! D45 D(3,12,14,16) -22.1231 estimate D2E/DX2 ! ! D46 D(13,12,14,15) -22.1234 estimate D2E/DX2 ! ! D47 D(13,12,14,16) 157.8766 estimate D2E/DX2 ! ! D48 D(2,13,17,18) -180.0 estimate D2E/DX2 ! ! D49 D(2,13,17,19) 0.0 estimate D2E/DX2 ! ! D50 D(12,13,17,18) 0.0 estimate D2E/DX2 ! ! D51 D(12,13,17,19) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.801242 0.279503 0.000000 2 6 0 -0.275009 0.279503 0.000000 3 6 0 -1.145515 2.687634 0.000000 4 6 0 -2.318980 1.711745 0.000781 5 1 0 -2.174534 -0.267194 -0.903203 6 1 0 -2.956687 1.893967 -0.901503 7 1 0 -1.526603 3.741889 0.000032 8 1 0 0.106067 -0.774748 0.000002 9 16 0 0.223607 1.011448 1.242975 10 8 0 1.075869 0.419964 2.283898 11 8 0 -0.293584 2.443890 1.242648 12 6 0 -0.294876 2.443421 -1.243446 13 6 0 0.223488 1.011408 -1.243064 14 6 0 -0.040021 3.365076 -2.203742 15 1 0 0.814803 3.259322 -2.838559 16 1 0 -0.695874 4.201393 -2.327553 17 6 0 1.010221 0.466276 -2.202465 18 1 0 1.315936 1.050921 -3.044859 19 1 0 1.326758 -0.552275 -2.117274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 H 1.119821 2.173212 3.256634 2.180425 0.000000 6 H 2.180425 3.257391 2.173237 1.119818 2.298344 7 H 3.473261 3.681658 1.121018 2.179300 4.160336 8 H 2.179283 1.121010 3.681650 3.473255 2.504901 9 S 2.486110 1.526220 2.495813 2.915169 3.462959 10 O 3.676097 2.657215 3.910635 4.290259 4.603794 11 O 2.915781 2.495815 1.526228 2.486061 3.936067 12 C 2.915105 2.495815 1.526232 2.486051 3.316069 13 C 2.486046 1.526235 2.495819 2.915779 2.738766 14 C 4.180806 3.799007 2.556858 3.575903 4.409187 15 H 4.876518 4.257280 3.496726 4.503048 5.011792 16 H 4.692608 4.579940 2.812676 3.775442 4.917670 17 C 3.576319 2.556863 3.799010 4.181993 3.516919 18 H 4.425274 3.520988 4.243670 4.788029 4.302034 19 H 3.867698 2.782151 4.592602 4.785745 3.716757 6 7 8 9 10 6 H 0.000000 7 H 2.504540 0.000000 8 H 4.161155 4.802668 0.000000 9 S 3.935975 3.473248 2.179287 0.000000 10 O 5.346117 4.798342 2.753912 1.469600 0.000000 11 O 3.462935 2.179273 3.473258 1.522950 2.656290 12 C 2.739354 2.179314 3.473259 2.915761 4.291325 13 C 3.317994 3.473274 2.179301 2.486039 3.676387 14 C 3.516665 2.684872 4.692118 4.181976 5.482500 15 H 4.454270 3.711152 4.983318 4.696953 5.862565 16 H 3.531163 2.513744 5.551811 4.875435 6.221235 17 C 4.412160 4.692133 2.684864 3.575895 4.487082 18 H 4.853865 4.959102 3.750737 4.424959 5.371349 19 H 5.080364 5.573554 2.454066 3.866969 4.514256 11 12 13 14 15 11 O 0.000000 12 C 2.486094 0.000000 13 C 2.915156 1.522945 0.000000 14 C 3.576378 1.355200 2.555795 0.000000 15 H 4.306936 2.107479 2.819286 1.070000 0.000000 16 H 3.999624 2.103938 3.492470 1.070000 1.852234 17 C 4.180869 2.555797 1.355200 3.083188 2.871221 18 H 4.786818 2.789060 2.107479 2.810944 2.273923 19 H 4.784516 3.516741 2.103938 4.149843 3.912880 16 17 18 19 16 H 0.000000 17 C 4.108225 0.000000 18 H 3.806229 1.070000 0.000000 19 H 5.170360 1.070000 1.852234 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.321558 -0.394698 1.860782 2 6 0 -0.520891 0.660175 0.775933 3 6 0 0.582052 -1.421951 -0.226636 4 6 0 0.333716 -1.633346 1.264344 5 1 0 0.317597 0.026545 2.678116 6 1 0 1.306012 -1.843329 1.778677 7 1 0 1.064878 -2.333489 -0.665565 8 1 0 -1.003745 1.571689 1.214861 9 16 0 -1.406899 0.082576 -0.324393 10 8 0 -2.700437 0.639784 -0.743919 11 8 0 -0.750615 -1.155396 -0.921129 12 6 0 1.492624 -0.211467 -0.413643 13 6 0 0.836314 1.027031 0.181959 14 6 0 2.704450 -0.237092 -1.019770 15 1 0 3.122173 0.659928 -1.426909 16 1 0 3.245380 -1.157503 -1.091446 17 6 0 1.375316 2.270427 0.185137 18 1 0 2.335671 2.442346 -0.254251 19 1 0 0.838688 3.083022 0.628556 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5718572 1.0107684 0.8858262 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.607656155369 -0.745871544249 3.516367882098 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.984340503358 1.247549813388 1.466301332987 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 1.099918410120 -2.687097762831 -0.428280756633 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.630630964942 -3.086576938523 2.389263021394 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 0.600171244117 0.050162513036 5.060906243223 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 2.468004526507 -3.483386908948 3.361212192044 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 H7 Shell 7 S 6 bf 19 - 19 2.012328363811 -4.409655186568 -1.257735846531 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 20 - 20 -1.896802365162 2.970062506268 2.295754368733 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 S9 Shell 9 SPD 6 bf 21 - 29 -2.658653013447 0.156046318525 -0.613013797550 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 O10 Shell 10 SP 6 bf 30 - 33 -5.103086300932 1.209016002433 -1.405803664403 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 O11 Shell 11 SP 6 bf 34 - 37 -1.418456336356 -2.183381491889 -1.740681488146 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 C12 Shell 12 SP 6 bf 38 - 41 2.820651374152 -0.399615158030 -0.781671576134 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 42 - 45 1.580404439093 1.940806830664 0.343853536529 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 5.110668983855 -0.448038977672 -1.927086152419 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 5.900052617860 1.247082800023 -2.696467610002 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 6.132880323163 -2.187363615189 -2.062533217771 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 2.598970030656 4.290485118504 0.349858141336 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 4.413777920165 4.615365260005 -0.480465516427 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 1.584891418455 5.826067163130 1.187798792986 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 351.4930482509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.211766824735 A.U. after 24 cycles NFock= 23 Conv=0.51D-08 -V/T= 1.0062 ********************************************************************** 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 -- -1.19198 -1.08449 -1.05941 -1.00846 -0.98831 Alpha occ. eigenvalues -- -0.91680 -0.85349 -0.79531 -0.77488 -0.69931 Alpha occ. eigenvalues -- -0.66005 -0.62460 -0.60352 -0.59982 -0.57079 Alpha occ. eigenvalues -- -0.54739 -0.52666 -0.52095 -0.49795 -0.49433 Alpha occ. eigenvalues -- -0.47651 -0.46971 -0.44946 -0.43495 -0.40570 Alpha occ. eigenvalues -- -0.40234 -0.37113 -0.34734 -0.24709 Alpha virt. eigenvalues -- -0.03705 -0.02581 -0.01586 0.03498 0.05049 Alpha virt. eigenvalues -- 0.09104 0.10304 0.11246 0.12254 0.12566 Alpha virt. eigenvalues -- 0.13180 0.13879 0.15742 0.17494 0.17854 Alpha virt. eigenvalues -- 0.18330 0.19044 0.19652 0.20129 0.20384 Alpha virt. eigenvalues -- 0.20836 0.20989 0.21823 0.29427 0.31883 Alpha virt. eigenvalues -- 0.32988 0.33268 0.35217 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19198 -1.08449 -1.05941 -1.00846 -0.98831 1 1 C 1S 0.20871 -0.07542 -0.12156 -0.22291 -0.22528 2 1PX 0.01003 -0.04723 -0.02465 -0.00170 -0.05484 3 1PY 0.03576 0.02695 -0.04682 -0.05612 0.06120 4 1PZ -0.11797 0.02168 0.03035 0.05716 0.04854 5 2 C 1S 0.42499 0.04639 -0.24032 -0.30874 -0.00688 6 1PX -0.00746 -0.13241 -0.06522 0.00648 0.05807 7 1PY -0.09039 0.02724 -0.05364 0.02622 0.11934 8 1PZ -0.09961 -0.04868 -0.01209 -0.04551 -0.07284 9 3 C 1S 0.22427 -0.25853 0.03577 0.17468 -0.30049 10 1PX -0.06890 0.00147 -0.15422 0.07930 -0.07986 11 1PY 0.09393 -0.04696 -0.01441 0.04079 0.01368 12 1PZ 0.02352 -0.00588 -0.07052 -0.06763 -0.10983 13 4 C 1S 0.15689 -0.15045 -0.05107 -0.04848 -0.33604 14 1PX -0.01689 -0.01875 -0.02195 0.04346 -0.03451 15 1PY 0.08113 -0.03979 -0.03489 -0.05232 -0.07220 16 1PZ -0.05366 0.05513 -0.02295 -0.05312 0.05127 17 5 H 1S 0.06594 -0.03436 -0.06186 -0.09029 -0.08733 18 6 H 1S 0.04813 -0.06153 -0.03501 -0.00756 -0.14985 19 7 H 1S 0.05179 -0.09498 0.00375 0.09626 -0.13241 20 8 H 1S 0.13485 0.04853 -0.11813 -0.12856 0.02154 21 9 S 1S 0.51664 0.39909 0.09233 0.04251 0.02084 22 1PX 0.14882 -0.27191 0.06945 -0.16596 0.07397 23 1PY -0.02616 0.16881 -0.24217 -0.02595 -0.07045 24 1PZ 0.07269 -0.03901 -0.13463 -0.16853 -0.07129 25 1D 0 -0.01412 -0.02211 -0.01543 -0.02590 -0.00606 26 1D+1 0.02858 0.03830 -0.02621 -0.00422 -0.01637 27 1D-1 0.02850 -0.00155 0.02080 -0.01049 0.01994 28 1D+2 0.01051 0.03538 -0.02481 0.01398 -0.01903 29 1D-2 -0.02818 -0.03660 -0.03760 -0.03744 -0.00155 30 10 O 1S 0.10035 0.59093 -0.07754 0.33985 -0.11815 31 1PX 0.09974 0.22924 -0.01432 0.08489 -0.02024 32 1PY -0.03436 -0.08565 -0.02472 -0.05003 0.00390 33 1PZ 0.03842 0.08572 -0.02673 0.00983 -0.02279 34 11 O 1S 0.35755 -0.15746 0.65686 0.15828 0.26794 35 1PX 0.01976 -0.11797 -0.01098 0.01718 -0.07629 36 1PY 0.13791 0.04291 0.09421 0.01318 0.06548 37 1PZ 0.12736 -0.03862 0.08296 -0.00816 -0.02205 38 12 C 1S 0.18207 -0.25151 -0.21985 0.41953 -0.09010 39 1PX -0.08850 0.01916 -0.03590 0.14674 0.01548 40 1PY 0.00420 0.02434 -0.07216 -0.02968 0.17971 41 1PZ 0.03810 -0.01062 -0.02298 -0.08570 -0.00644 42 13 C 1S 0.25048 -0.14422 -0.34697 0.02521 0.34029 43 1PX -0.08818 -0.04650 -0.01452 0.15806 0.06955 44 1PY -0.07083 0.04644 -0.03523 -0.03292 0.21580 45 1PZ 0.01134 0.01414 -0.01297 -0.09588 -0.01374 46 14 C 1S 0.04095 -0.14249 -0.16275 0.45925 -0.04667 47 1PX -0.03518 0.06264 0.05508 -0.12025 0.02153 48 1PY 0.00126 0.00335 -0.02030 -0.00197 0.05772 49 1PZ 0.01643 -0.03232 -0.03629 0.05895 -0.01375 50 15 H 1S 0.01355 -0.05044 -0.07136 0.18199 0.01517 51 16 H 1S 0.01287 -0.05425 -0.05431 0.18486 -0.04198 52 17 C 1S 0.07464 -0.07208 -0.25813 0.05562 0.47075 53 1PX -0.03373 0.00080 0.04212 0.04104 -0.05023 54 1PY -0.04986 0.04160 0.09777 -0.02788 -0.10290 55 1PZ 0.00270 0.00434 -0.00228 -0.02942 -0.00400 56 18 H 1S 0.02012 -0.03352 -0.09829 0.05472 0.18978 57 19 H 1S 0.02989 -0.01822 -0.09839 -0.00125 0.19215 6 7 8 9 10 O O O O O Eigenvalues -- -0.91680 -0.85349 -0.79531 -0.77488 -0.69931 1 1 C 1S -0.07744 0.46554 0.12762 -0.16158 -0.25394 2 1PX -0.09732 0.09409 0.08639 0.02969 0.06216 3 1PY 0.12034 -0.05479 0.00984 -0.21827 -0.11563 4 1PZ -0.01913 0.03923 0.04116 -0.03577 -0.03875 5 2 C 1S 0.23178 -0.04968 -0.07800 -0.23381 0.07697 6 1PX -0.12089 0.00110 0.25913 -0.08146 0.17154 7 1PY -0.01292 -0.10645 -0.04770 -0.12822 0.23492 8 1PZ -0.05897 0.21378 0.02949 -0.24983 -0.17324 9 3 C 1S -0.28076 -0.32242 -0.23158 -0.10090 -0.05758 10 1PX 0.04328 -0.06589 0.01865 0.10159 -0.09973 11 1PY 0.06180 -0.03590 0.19294 0.04578 -0.16657 12 1PZ -0.09809 0.09710 -0.00147 0.23469 0.15833 13 4 C 1S -0.34103 0.23774 -0.08099 0.26198 0.28358 14 1PX -0.04982 -0.05337 -0.02472 0.07103 0.12725 15 1PY -0.02805 0.12035 0.08818 -0.01536 -0.11779 16 1PZ 0.05684 0.20367 0.12487 0.02107 -0.01546 17 5 H 1S -0.05092 0.25023 0.10384 -0.12834 -0.14310 18 6 H 1S -0.16181 0.12674 -0.02852 0.16268 0.21371 19 7 H 1S -0.11693 -0.15675 -0.19182 -0.09587 -0.00301 20 8 H 1S 0.09911 -0.01751 -0.11235 -0.20233 0.05969 21 9 S 1S 0.15440 -0.03323 -0.13588 0.34062 -0.07903 22 1PX 0.16048 -0.07116 -0.03024 0.07963 0.03089 23 1PY 0.02526 -0.13605 -0.07098 -0.09686 0.05762 24 1PZ 0.12378 -0.04942 -0.15140 -0.04506 -0.06103 25 1D 0 0.02115 0.00344 -0.01354 -0.00353 -0.01537 26 1D+1 0.00349 -0.01044 -0.00922 -0.00861 0.00240 27 1D-1 0.02660 0.00587 -0.00612 0.01765 0.00642 28 1D+2 -0.01607 -0.01637 0.00734 -0.01664 -0.00636 29 1D-2 0.02699 -0.01867 -0.01435 -0.00303 0.01560 30 10 O 1S -0.32263 0.03972 0.16879 -0.31523 0.05870 31 1PX -0.01653 -0.01659 -0.03342 0.09724 -0.01994 32 1PY 0.02457 -0.03123 -0.01021 -0.06232 0.03652 33 1PZ 0.00861 -0.00988 -0.05149 0.00885 -0.03399 34 11 O 1S -0.08324 0.15551 0.06302 -0.27173 0.09350 35 1PX -0.08726 -0.18733 -0.08784 -0.27107 -0.03820 36 1PY 0.08765 0.03534 0.07193 0.26783 -0.06478 37 1PZ -0.01883 -0.02690 -0.07140 0.06275 -0.02812 38 12 C 1S 0.11612 -0.13261 0.25486 0.05539 -0.24305 39 1PX 0.17595 0.23055 -0.13430 -0.01657 0.04724 40 1PY 0.03145 0.08011 0.22096 0.06675 0.11325 41 1PZ -0.11135 -0.06170 0.11358 0.05902 0.03225 42 13 C 1S -0.13300 -0.11667 0.30269 -0.00666 0.23703 43 1PX -0.09767 0.08421 0.04224 0.11542 -0.18199 44 1PY -0.14368 0.10107 -0.27495 -0.02879 0.06496 45 1PZ -0.01723 0.04440 -0.04566 -0.11586 0.07484 46 14 C 1S 0.35919 0.28682 -0.18302 -0.07374 0.18317 47 1PX -0.02668 0.07242 -0.12134 -0.03184 0.23158 48 1PY 0.00156 0.03690 0.07679 0.03921 0.02398 49 1PZ 0.00632 -0.02180 0.06681 0.03031 -0.09859 50 15 H 1S 0.15634 0.17391 -0.09976 -0.02844 0.17461 51 16 H 1S 0.15797 0.13680 -0.16441 -0.06653 0.15775 52 17 C 1S -0.32761 0.11846 -0.29414 0.06233 -0.19693 53 1PX 0.01346 0.04469 -0.02239 0.06403 -0.19222 54 1PY 0.03045 0.03542 -0.19067 -0.00297 -0.20420 55 1PZ -0.00979 0.00380 -0.01757 -0.04909 0.03783 56 18 H 1S -0.13562 0.08639 -0.16983 0.07168 -0.22591 57 19 H 1S -0.14518 0.05901 -0.22183 -0.00420 -0.12778 11 12 13 14 15 O O O O O Eigenvalues -- -0.66005 -0.62460 -0.60352 -0.59982 -0.57079 1 1 C 1S -0.01509 0.05534 -0.11660 0.16308 -0.04229 2 1PX 0.08784 0.03651 0.06310 0.15692 0.06794 3 1PY 0.11096 0.02922 -0.18986 -0.15062 0.20786 4 1PZ 0.15421 -0.07933 -0.05743 0.31681 0.13667 5 2 C 1S 0.05231 -0.07552 0.07636 -0.17451 0.07076 6 1PX 0.10334 0.33070 0.01284 -0.01798 0.06385 7 1PY 0.25329 -0.21165 0.08671 0.05238 0.10458 8 1PZ 0.09490 -0.06510 -0.21687 -0.25462 0.06314 9 3 C 1S -0.00230 0.08045 -0.17399 0.03411 0.07573 10 1PX 0.36197 0.01847 -0.08467 -0.04360 0.13877 11 1PY 0.00528 0.15331 0.28457 0.02100 -0.04192 12 1PZ -0.01512 0.02819 -0.01603 -0.32384 -0.00400 13 4 C 1S -0.02825 -0.17133 0.14463 -0.04429 -0.05879 14 1PX 0.19816 -0.12854 0.04383 -0.03588 0.21762 15 1PY -0.06162 0.14543 0.03694 0.04863 -0.10080 16 1PZ 0.09048 -0.11940 0.19474 0.27212 -0.02489 17 5 H 1S 0.12648 0.00208 -0.11547 0.26551 0.12873 18 6 H 1S 0.13308 -0.22182 0.15140 0.04093 0.10496 19 7 H 1S 0.09914 -0.03937 -0.26185 0.08319 0.09951 20 8 H 1S 0.15064 -0.24562 0.02810 -0.11493 0.08553 21 9 S 1S 0.03308 0.00395 -0.14360 0.15496 -0.00095 22 1PX -0.02779 0.08701 0.17548 0.04025 0.03527 23 1PY -0.07035 -0.14175 0.16875 0.25882 0.04241 24 1PZ -0.22678 -0.12975 0.01700 -0.08223 -0.16411 25 1D 0 0.00085 -0.01853 0.00478 -0.00860 0.00853 26 1D+1 -0.02805 -0.00067 0.00389 0.00516 -0.00949 27 1D-1 0.03490 -0.01742 0.00862 -0.02406 0.01305 28 1D+2 -0.02960 0.01834 0.00631 0.03558 -0.00421 29 1D-2 -0.00111 -0.02293 0.01582 -0.00562 -0.00001 30 10 O 1S -0.08968 0.10533 0.18765 -0.20254 -0.02379 31 1PX 0.05381 -0.05515 -0.12686 0.26188 0.05692 32 1PY -0.04835 -0.03323 0.17932 0.03180 0.01418 33 1PZ -0.06545 -0.10035 -0.06502 0.03129 -0.08709 34 11 O 1S 0.06210 -0.20720 0.07945 -0.03573 0.01165 35 1PX -0.29709 0.00246 0.19421 0.34280 -0.04443 36 1PY 0.19641 0.23104 0.02583 0.00777 0.12186 37 1PZ -0.20707 0.12612 -0.08997 -0.11124 -0.16523 38 12 C 1S 0.09713 -0.14711 0.11465 -0.06271 -0.05766 39 1PX 0.04953 -0.19041 -0.03185 -0.10318 -0.22980 40 1PY -0.28163 -0.15973 -0.04725 -0.02771 0.08575 41 1PZ -0.00561 0.06830 -0.05606 -0.11081 0.10848 42 13 C 1S -0.02757 0.04215 -0.15469 0.05716 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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 16 H 1S 0.83866 52 17 C 1S 0.00000 1.12673 53 1PX 0.00000 0.00000 1.11587 54 1PY 0.00000 0.00000 0.00000 1.04924 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.08031 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 0.82989 57 19 H 1S 0.00000 0.83447 Gross orbital populations: 1 1 1 C 1S 1.17998 2 1PX 1.03034 3 1PY 0.90178 4 1PZ 1.01524 5 2 C 1S 1.11039 6 1PX 1.13629 7 1PY 1.15896 8 1PZ 1.21645 9 3 C 1S 1.11078 10 1PX 0.87333 11 1PY 1.00841 12 1PZ 0.96212 13 4 C 1S 1.20110 14 1PX 0.96307 15 1PY 1.06467 16 1PZ 0.98234 17 5 H 1S 0.83562 18 6 H 1S 0.83844 19 7 H 1S 0.85503 20 8 H 1S 0.77790 21 9 S 1S 1.84102 22 1PX 0.76918 23 1PY 0.77957 24 1PZ 0.78166 25 1D 0 0.06103 26 1D+1 0.11225 27 1D-1 0.05038 28 1D+2 0.07999 29 1D-2 0.15746 30 10 O 1S 1.89911 31 1PX 1.47879 32 1PY 1.67427 33 1PZ 1.60853 34 11 O 1S 1.89159 35 1PX 1.34688 36 1PY 1.60069 37 1PZ 1.66638 38 12 C 1S 1.12459 39 1PX 0.97480 40 1PY 0.97300 41 1PZ 0.98626 42 13 C 1S 1.10086 43 1PX 0.89603 44 1PY 0.94653 45 1PZ 0.95129 46 14 C 1S 1.12548 47 1PX 1.02708 48 1PY 1.14908 49 1PZ 1.01201 50 15 H 1S 0.83680 51 16 H 1S 0.83866 52 17 C 1S 1.12673 53 1PX 1.11587 54 1PY 1.04924 55 1PZ 1.08031 56 18 H 1S 0.82989 57 19 H 1S 0.83447 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.127343 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.622097 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.954650 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.211177 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.835625 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838443 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.855030 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.777897 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.632536 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.660699 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.505529 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058657 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.894706 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.313642 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.836797 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838663 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.372149 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829894 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.834468 Mulliken charges: 1 1 C -0.127343 2 C -0.622097 3 C 0.045350 4 C -0.211177 5 H 0.164375 6 H 0.161557 7 H 0.144970 8 H 0.222103 9 S 1.367464 10 O -0.660699 11 O -0.505529 12 C -0.058657 13 C 0.105294 14 C -0.313642 15 H 0.163203 16 H 0.161337 17 C -0.372149 18 H 0.170106 19 H 0.165532 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037033 2 C -0.399994 3 C 0.190320 4 C -0.049620 9 S 1.367464 10 O -0.660699 11 O -0.505529 12 C -0.058657 13 C 0.105294 14 C 0.010898 17 C -0.036510 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9178 Y= 0.9518 Z= 2.1347 Tot= 5.4450 N-N= 3.514930482509D+02 E-N=-6.309041848462D+02 KE=-3.441293241846D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.191983 -1.084890 2 O -1.084487 -0.932618 3 O -1.059409 -0.949638 4 O -1.008463 -0.971700 5 O -0.988313 -0.967031 6 O -0.916799 -0.889426 7 O -0.853492 -0.845353 8 O -0.795305 -0.776484 9 O -0.774875 -0.698879 10 O -0.699311 -0.695809 11 O -0.660048 -0.594715 12 O -0.624603 -0.584746 13 O -0.603518 -0.565505 14 O -0.599819 -0.537122 15 O -0.570794 -0.540183 16 O -0.547392 -0.536106 17 O -0.526662 -0.430366 18 O -0.520954 -0.487395 19 O -0.497952 -0.446502 20 O -0.494327 -0.450090 21 O -0.476505 -0.434339 22 O -0.469713 -0.399357 23 O -0.449455 -0.414996 24 O -0.434946 -0.419044 25 O -0.405701 -0.296295 26 O -0.402336 -0.280902 27 O -0.371134 -0.374537 28 O -0.347337 -0.378347 29 O -0.247090 -0.224091 30 V -0.037047 -0.323451 31 V -0.025806 -0.261333 32 V -0.015862 -0.194542 33 V 0.034977 -0.255335 34 V 0.050487 -0.168561 35 V 0.091042 -0.163372 36 V 0.103038 -0.194142 37 V 0.112463 -0.214252 38 V 0.122544 -0.182694 39 V 0.125659 -0.166969 40 V 0.131799 -0.183468 41 V 0.138795 -0.184555 42 V 0.157423 -0.222485 43 V 0.174945 -0.213464 44 V 0.178545 -0.201211 45 V 0.183296 -0.217392 46 V 0.190443 -0.264411 47 V 0.196522 -0.258959 48 V 0.201287 -0.255914 49 V 0.203844 -0.236179 50 V 0.208365 -0.261519 51 V 0.209886 -0.226659 52 V 0.218230 -0.252077 53 V 0.294272 -0.083554 54 V 0.318835 -0.128963 55 V 0.329878 -0.125315 56 V 0.332683 -0.092339 57 V 0.352175 -0.070414 Total kinetic energy from orbitals=-3.441293241846D+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 -0.019493352 0.124651823 -0.059912340 2 6 -0.067337674 -0.113259411 -0.150817746 3 6 -0.032281676 0.027095930 0.017719038 4 6 0.080280967 -0.104073468 -0.053651614 5 1 -0.010156625 -0.013079267 0.034666782 6 1 -0.017634584 0.002220277 0.035365379 7 1 0.007266471 -0.005105090 0.009399857 8 1 -0.001698114 -0.012113076 -0.007387594 9 16 0.127759528 0.040585255 0.246308071 10 8 -0.018532386 -0.000262464 -0.033156081 11 8 -0.048882699 0.056768133 -0.057402956 12 6 0.015149624 -0.017128395 -0.002408219 13 6 0.006648872 0.021649853 -0.016046382 14 6 -0.008962543 -0.026476075 0.028915990 15 1 -0.002321323 0.000446930 -0.011113832 16 1 0.005586030 0.010741124 0.000102157 17 6 -0.024437681 0.013695453 0.031202822 18 1 0.004629306 -0.002338880 -0.005501462 19 1 0.004417861 -0.004018651 -0.006281871 ------------------------------------------------------------------- Cartesian Forces: Max 0.246308071 RMS 0.056092818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.195116686 RMS 0.025811282 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00571 0.00788 0.00983 0.01571 0.02190 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03192 Eigenvalues --- 0.03419 0.03903 0.05407 0.05600 0.06969 Eigenvalues --- 0.07045 0.08486 0.09027 0.10064 0.11275 Eigenvalues --- 0.11660 0.12860 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18578 0.20514 0.25000 0.25000 Eigenvalues --- 0.25000 0.26790 0.27929 0.28277 0.28311 Eigenvalues --- 0.29196 0.29836 0.29846 0.31461 0.31462 Eigenvalues --- 0.31582 0.31582 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.53930 0.53930 0.60102 0.65386 Eigenvalues --- 0.87694 RFO step: Lambda=-1.32871734D-01 EMin= 5.70887601D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.663 Iteration 1 RMS(Cart)= 0.03134554 RMS(Int)= 0.00142871 Iteration 2 RMS(Cart)= 0.00138276 RMS(Int)= 0.00061355 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00061355 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.00498 0.00000 -0.01099 -0.01100 2.87316 R2 2.87795 -0.08567 0.00000 -0.15067 -0.15038 2.72757 R3 2.11616 -0.01819 0.00000 -0.02686 -0.02686 2.08930 R4 2.11840 0.01081 0.00000 0.01601 0.01601 2.13441 R5 2.88414 0.19512 0.00000 0.17216 0.17252 3.05666 R6 2.88417 -0.00197 0.00000 0.00011 -0.00004 2.88413 R7 2.88416 -0.00667 0.00000 -0.02049 -0.02027 2.86388 R8 2.11842 -0.00727 0.00000 -0.01077 -0.01077 2.10765 R9 2.88415 -0.01850 0.00000 -0.03951 -0.03960 2.84455 R10 2.88416 0.00017 0.00000 -0.00549 -0.00582 2.87834 R11 2.11615 -0.01809 0.00000 -0.02671 -0.02671 2.08944 R12 2.77714 -0.03413 0.00000 -0.02239 -0.02239 2.75475 R13 2.87796 0.04573 0.00000 0.04894 0.04932 2.92728 R14 2.87795 -0.01165 0.00000 -0.02162 -0.02230 2.85565 R15 2.56096 -0.02416 0.00000 -0.02381 -0.02381 2.53715 R16 2.56096 -0.02563 0.00000 -0.02527 -0.02527 2.53569 R17 2.02201 0.00470 0.00000 0.00616 0.00616 2.02816 R18 2.02201 0.00496 0.00000 0.00650 0.00650 2.02851 R19 2.02201 0.00438 0.00000 0.00574 0.00574 2.02775 R20 2.02201 0.00463 0.00000 0.00608 0.00608 2.02808 A1 1.91767 0.01429 0.00000 0.02950 0.02929 1.94696 A2 1.91065 0.01156 0.00000 0.05338 0.05173 1.96239 A3 1.92433 -0.00192 0.00000 0.01474 0.01183 1.93616 A4 1.91765 0.00986 0.00000 0.01142 0.01145 1.92910 A5 1.90361 -0.00315 0.00000 -0.00397 -0.00440 1.89920 A6 1.90352 -0.01746 0.00000 -0.03075 -0.03047 1.87306 A7 1.91767 0.00112 0.00000 0.01033 0.01032 1.92799 A8 1.91767 0.00664 0.00000 0.01498 0.01477 1.93244 A9 1.90352 0.00273 0.00000 -0.00255 -0.00273 1.90079 A10 1.91767 0.01692 0.00000 0.03023 0.03011 1.94778 A11 1.90355 0.00952 0.00000 0.00231 0.00200 1.90554 A12 1.90353 -0.02884 0.00000 -0.03038 -0.03000 1.87353 A13 1.91763 -0.02305 0.00000 -0.02976 -0.02944 1.88819 A14 1.91768 0.01268 0.00000 0.03263 0.03253 1.95022 A15 1.90358 0.01266 0.00000 -0.00551 -0.00581 1.89777 A16 1.91766 0.02730 0.00000 0.04211 0.04192 1.95958 A17 1.92433 -0.01087 0.00000 0.00881 0.00552 1.92985 A18 1.91069 0.01355 0.00000 0.05134 0.04928 1.95997 A19 2.18132 0.00841 0.00000 -0.00465 -0.00502 2.17630 A20 1.91767 -0.06298 0.00000 -0.07058 -0.06985 1.84782 A21 2.18420 0.05457 0.00000 0.07523 0.07486 2.25906 A22 1.91766 0.03252 0.00000 0.04803 0.04835 1.96601 A23 1.91767 0.01263 0.00000 0.01582 0.01534 1.93301 A24 2.18132 -0.00824 0.00000 -0.01124 -0.01104 2.17028 A25 2.18419 -0.00439 0.00000 -0.00457 -0.00436 2.17983 A26 1.91766 0.00043 0.00000 0.00495 0.00466 1.92232 A27 2.18133 -0.00318 0.00000 -0.00760 -0.00747 2.17386 A28 2.18420 0.00275 0.00000 0.00265 0.00278 2.18698 A29 2.09836 0.00387 0.00000 0.00876 0.00876 2.10712 A30 2.09241 0.00484 0.00000 0.01095 0.01095 2.10336 A31 2.09241 -0.00871 0.00000 -0.01971 -0.01971 2.07270 A32 2.09836 0.00339 0.00000 0.00766 0.00766 2.10602 A33 2.09241 0.00568 0.00000 0.01284 0.01284 2.10526 A34 2.09241 -0.00906 0.00000 -0.02050 -0.02050 2.07191 D1 3.14105 0.00209 0.00000 0.00321 0.00260 -3.13954 D2 1.03806 -0.00338 0.00000 -0.01401 -0.01445 1.02361 D3 -1.03920 0.00542 0.00000 0.00946 0.00857 -1.03064 D4 -1.02650 0.01611 0.00000 0.07410 0.07488 -0.95162 D5 -3.12949 0.01064 0.00000 0.05689 0.05783 -3.07166 D6 1.07643 0.01944 0.00000 0.08035 0.08085 1.15728 D7 0.00091 -0.00445 0.00000 0.00390 0.00415 0.00506 D8 2.10837 0.02304 0.00000 0.10050 0.10065 2.20902 D9 -2.10650 -0.02680 0.00000 -0.09092 -0.09084 -2.19733 D10 0.00096 0.00069 0.00000 0.00569 0.00567 0.00663 D11 2.10252 0.01350 0.00000 0.02756 0.02749 2.13001 D12 -1.03907 0.01696 0.00000 0.03076 0.03093 -1.00814 D13 -0.00045 0.00267 0.00000 0.00967 0.00975 0.00930 D14 3.14114 0.00613 0.00000 0.01287 0.01319 -3.12885 D15 -2.10340 -0.00788 0.00000 -0.01348 -0.01318 -2.11658 D16 1.03819 -0.00442 0.00000 -0.01027 -0.00974 1.02845 D17 1.03812 -0.01371 0.00000 -0.02428 -0.02384 1.01428 D18 -2.10348 -0.00773 0.00000 -0.01611 -0.01592 -2.11940 D19 3.14104 -0.00840 0.00000 -0.02022 -0.01996 3.12108 D20 -0.00055 -0.00243 0.00000 -0.01205 -0.01205 -0.01261 D21 -1.03920 -0.00125 0.00000 0.00007 0.00027 -1.03893 D22 2.10240 0.00473 0.00000 0.00824 0.00818 2.11057 D23 3.14108 0.00069 0.00000 0.01778 0.01853 -3.12357 D24 1.02541 -0.01176 0.00000 -0.05247 -0.05337 0.97204 D25 -1.03919 -0.01128 0.00000 0.00123 0.00207 -1.03712 D26 3.12833 -0.02374 0.00000 -0.06902 -0.06983 3.05850 D27 1.03811 -0.00730 0.00000 -0.02192 -0.02091 1.01720 D28 -1.07755 -0.01976 0.00000 -0.09216 -0.09282 -1.17037 D29 1.03819 -0.01941 0.00000 -0.04234 -0.04242 0.99576 D30 3.14112 -0.00685 0.00000 -0.02205 -0.02242 3.11870 D31 -1.03909 0.00246 0.00000 -0.00370 -0.00415 -1.04323 D32 -1.03920 0.01652 0.00000 0.03831 0.03766 -1.00154 D33 2.10239 0.01012 0.00000 0.02657 0.02607 2.12847 D34 3.14103 0.00592 0.00000 0.00009 -0.00029 3.14074 D35 -0.00057 -0.00048 0.00000 -0.01165 -0.01188 -0.01244 D36 1.03808 0.01854 0.00000 0.02003 0.01974 1.05783 D37 -2.10351 0.01214 0.00000 0.00829 0.00816 -2.09535 D38 0.00078 0.00164 0.00000 0.00853 0.00838 0.00916 D39 -3.14081 0.00510 0.00000 0.01174 0.01204 -3.12877 D40 0.00090 0.00316 0.00000 -0.00544 -0.00569 -0.00478 D41 -3.14069 -0.00282 0.00000 -0.01362 -0.01367 3.12883 D42 -3.14069 0.00957 0.00000 0.00633 0.00597 -3.13471 D43 0.00091 0.00359 0.00000 -0.00186 -0.00201 -0.00110 D44 2.75547 0.01090 0.00000 0.03670 0.03656 2.79203 D45 -0.38612 0.01137 0.00000 0.03867 0.03853 -0.34759 D46 -0.38613 0.00354 0.00000 0.02320 0.02335 -0.36277 D47 2.75547 0.00402 0.00000 0.02517 0.02532 2.78079 D48 -3.14159 -0.00315 0.00000 -0.00351 -0.00336 3.13823 D49 0.00000 -0.00280 0.00000 -0.00204 -0.00190 -0.00190 D50 0.00000 0.00372 0.00000 0.00589 0.00574 0.00574 D51 3.14159 0.00408 0.00000 0.00735 0.00720 -3.13439 Item Value Threshold Converged? Maximum Force 0.195117 0.000450 NO RMS Force 0.025811 0.000300 NO Maximum Displacement 0.121378 0.001800 NO RMS Displacement 0.031675 0.001200 NO Predicted change in Energy=-6.905602D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.791671 0.319452 -0.041431 2 6 0 -0.272288 0.269004 -0.017218 3 6 0 -1.149913 2.691316 -0.013016 4 6 0 -2.277227 1.678681 -0.034978 5 1 0 -2.219297 -0.248759 -0.887979 6 1 0 -2.975085 1.845958 -0.876134 7 1 0 -1.537578 3.736833 0.010471 8 1 0 0.088662 -0.801225 -0.024818 9 16 0 0.254064 1.033991 1.307205 10 8 0 1.087632 0.428913 2.338751 11 8 0 -0.312862 2.472859 1.218837 12 6 0 -0.287089 2.437038 -1.242191 13 6 0 0.226804 1.015984 -1.251018 14 6 0 -0.033553 3.351391 -2.192063 15 1 0 0.808383 3.241272 -2.848494 16 1 0 -0.669734 4.208272 -2.307415 17 6 0 1.001393 0.477384 -2.205182 18 1 0 1.314345 1.060438 -3.049881 19 1 0 1.318837 -0.545655 -2.138779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520413 0.000000 3 C 2.457316 2.576400 0.000000 4 C 1.443368 2.450976 1.515503 0.000000 5 H 1.105608 2.194800 3.248566 2.108553 0.000000 6 H 2.104143 3.244939 2.188803 1.105681 2.226925 7 H 3.427207 3.691553 1.115321 2.187495 4.142088 8 H 2.189028 1.129483 3.705678 3.427458 2.525260 9 S 2.552336 1.617513 2.541822 2.936752 3.547082 10 O 3.737330 2.724985 3.956750 4.303345 4.669775 11 O 2.900399 2.527144 1.505270 2.462011 3.934510 12 C 2.861777 2.490211 1.523153 2.448084 3.327522 13 C 2.454078 1.526215 2.496945 2.861484 2.777549 14 C 4.112037 3.779954 2.535785 3.533418 4.408990 15 H 4.814241 4.244802 3.489600 4.458537 5.019042 16 H 4.638571 4.573926 2.792131 3.761227 4.927582 17 C 3.536661 2.540250 3.786185 4.111234 3.554596 18 H 4.387160 3.512950 4.237320 4.729827 4.344473 19 H 3.850005 2.774233 4.592556 4.722851 3.764444 6 7 8 9 10 6 H 0.000000 7 H 2.535331 0.000000 8 H 4.137494 4.820775 0.000000 9 S 3.981666 3.492399 2.273689 0.000000 10 O 5.371142 4.822338 2.845635 1.457752 0.000000 11 O 3.445191 2.134878 3.525269 1.549050 2.719063 12 C 2.776453 2.195985 3.479876 2.959867 4.329615 13 C 3.328886 3.479571 2.196565 2.558432 3.737929 14 C 3.556769 2.694775 4.685734 4.206892 5.506923 15 H 4.489068 3.731326 4.983264 4.738058 5.907186 16 H 3.597740 2.519524 5.557020 4.898463 6.241694 17 C 4.410412 4.688230 2.687361 3.633893 4.545009 18 H 4.872518 4.966117 3.757539 4.484317 5.430247 19 H 5.074628 5.578359 2.459162 3.937491 4.588193 11 12 13 14 15 11 O 0.000000 12 C 2.461424 0.000000 13 C 2.917860 1.511145 0.000000 14 C 3.533280 1.342601 2.531300 0.000000 15 H 4.288453 2.104057 2.800370 1.073258 0.000000 16 H 3.946323 2.101996 3.480008 1.073442 1.847346 17 C 4.175295 2.535307 1.341830 3.054701 2.844324 18 H 4.781704 2.779814 2.102530 2.793053 2.247797 19 H 4.800776 3.504187 2.102230 4.125381 3.886525 16 17 18 19 16 H 0.000000 17 C 4.089332 0.000000 18 H 3.794296 1.073037 0.000000 19 H 5.155839 1.073215 1.846528 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.227062 -0.368512 1.857565 2 6 0 -0.483424 0.690682 0.797356 3 6 0 0.586923 -1.427714 -0.204939 4 6 0 0.368844 -1.554036 1.289461 5 1 0 0.379889 0.014495 2.698568 6 1 0 1.297574 -1.818351 1.828097 7 1 0 1.030458 -2.356263 -0.635073 8 1 0 -0.947321 1.610508 1.260446 9 16 0 -1.461485 0.071816 -0.332578 10 8 0 -2.754174 0.631412 -0.707876 11 8 0 -0.736661 -1.183437 -0.878951 12 6 0 1.482575 -0.216902 -0.432396 13 6 0 0.860572 1.027594 0.157436 14 6 0 2.668831 -0.259314 -1.059751 15 1 0 3.103393 0.631285 -1.471908 16 1 0 3.199659 -1.186947 -1.159734 17 6 0 1.407180 2.252846 0.135443 18 1 0 2.359489 2.418996 -0.330294 19 1 0 0.900675 3.085555 0.584707 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5811328 0.9952856 0.8785551 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 351.2840373932 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\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy Product Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 0.009050 -0.009620 0.000673 Ang= 1.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.136704998565 A.U. after 17 cycles NFock= 16 Conv=0.82D-08 -V/T= 1.0040 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 -0.004432405 0.091407268 -0.048585101 2 6 -0.043740585 -0.083662254 -0.095080982 3 6 -0.022091717 0.023685175 0.023294578 4 6 0.054086733 -0.074849301 -0.045936652 5 1 -0.008543986 -0.018960843 0.028653687 6 1 -0.019102254 0.008024425 0.028431465 7 1 0.005320699 -0.003129548 0.006231996 8 1 -0.002865669 -0.000720546 -0.004587706 9 16 0.095802456 0.019373726 0.175162536 10 8 -0.017306805 -0.002238474 -0.031049097 11 8 -0.042353106 0.042743946 -0.053117412 12 6 0.011648164 -0.016425302 0.000658605 13 6 0.000889181 0.017304315 0.002534401 14 6 -0.005412473 -0.013559159 0.016164970 15 1 -0.002786818 0.000605156 -0.009900300 16 1 0.005884644 0.009167605 0.000275545 17 6 -0.012947352 0.006620266 0.017044181 18 1 0.004239127 -0.002594858 -0.004697145 19 1 0.003712167 -0.002791597 -0.005497568 ------------------------------------------------------------------- Cartesian Forces: Max 0.175162536 RMS 0.040495758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.124542730 RMS 0.017487688 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.51D-02 DEPred=-6.91D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.92D-01 DXNew= 5.0454D-01 1.1747D+00 Trust test= 1.09D+00 RLast= 3.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.568 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.89951. Iteration 1 RMS(Cart)= 0.04879135 RMS(Int)= 0.01556837 Iteration 2 RMS(Cart)= 0.01974550 RMS(Int)= 0.00334526 Iteration 3 RMS(Cart)= 0.00012915 RMS(Int)= 0.00334340 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00334340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87316 -0.00465 -0.02089 0.00000 -0.02069 2.85248 R2 2.72757 -0.05099 -0.28566 0.00000 -0.28370 2.44387 R3 2.08930 -0.00889 -0.05102 0.00000 -0.05102 2.03828 R4 2.13441 -0.00020 0.03041 0.00000 0.03041 2.16483 R5 3.05666 0.12454 0.32770 0.00000 0.32940 3.38606 R6 2.88413 -0.00338 -0.00007 0.00000 -0.00097 2.88316 R7 2.86388 0.00114 -0.03851 0.00000 -0.03702 2.82687 R8 2.10765 -0.00465 -0.02045 0.00000 -0.02045 2.08720 R9 2.84455 -0.02069 -0.07523 0.00000 -0.07568 2.76887 R10 2.87834 0.00314 -0.01105 0.00000 -0.01303 2.86531 R11 2.08944 -0.00836 -0.05074 0.00000 -0.05074 2.03869 R12 2.75475 -0.03094 -0.04253 0.00000 -0.04253 2.71222 R13 2.92728 0.04097 0.09369 0.00000 0.09544 3.02272 R14 2.85565 -0.00463 -0.04236 0.00000 -0.04632 2.80933 R15 2.53715 -0.00764 -0.04523 0.00000 -0.04523 2.49192 R16 2.53569 -0.00825 -0.04799 0.00000 -0.04799 2.48770 R17 2.02816 0.00381 0.01170 0.00000 0.01170 2.03986 R18 2.02851 0.00380 0.01236 0.00000 0.01236 2.04087 R19 2.02775 0.00352 0.01090 0.00000 0.01090 2.03865 R20 2.02808 0.00342 0.01154 0.00000 0.01154 2.03962 A1 1.94696 0.01173 0.05563 0.00000 0.05422 2.00117 A2 1.96239 0.00681 0.09827 0.00000 0.08873 2.05112 A3 1.93616 0.00150 0.02247 0.00000 0.00663 1.94278 A4 1.92910 0.00668 0.02175 0.00000 0.02180 1.95090 A5 1.89920 0.00012 -0.00836 0.00000 -0.01049 1.88871 A6 1.87306 -0.01187 -0.05787 0.00000 -0.05618 1.81688 A7 1.92799 -0.00125 0.01960 0.00000 0.01964 1.94763 A8 1.93244 0.00573 0.02805 0.00000 0.02679 1.95924 A9 1.90079 0.00017 -0.00519 0.00000 -0.00630 1.89449 A10 1.94778 0.01133 0.05720 0.00000 0.05615 2.00393 A11 1.90554 0.00677 0.00379 0.00000 0.00209 1.90763 A12 1.87353 -0.01818 -0.05698 0.00000 -0.05480 1.81873 A13 1.88819 -0.01484 -0.05592 0.00000 -0.05407 1.83412 A14 1.95022 0.01002 0.06180 0.00000 0.06087 2.01109 A15 1.89777 0.00515 -0.01104 0.00000 -0.01239 1.88538 A16 1.95958 0.01508 0.07963 0.00000 0.07837 2.03795 A17 1.92985 -0.00239 0.01049 0.00000 -0.00716 1.92269 A18 1.95997 0.00860 0.09361 0.00000 0.08206 2.04203 A19 2.17630 -0.00226 -0.00953 0.00000 -0.01156 2.16473 A20 1.84782 -0.04406 -0.13267 0.00000 -0.12861 1.71921 A21 2.25906 0.04631 0.14219 0.00000 0.14011 2.39917 A22 1.96601 0.02602 0.09184 0.00000 0.09341 2.05942 A23 1.93301 0.00624 0.02914 0.00000 0.02647 1.95948 A24 2.17028 -0.00543 -0.02098 0.00000 -0.01988 2.15040 A25 2.17983 -0.00085 -0.00828 0.00000 -0.00703 2.17280 A26 1.92232 0.00256 0.00885 0.00000 0.00712 1.92944 A27 2.17386 -0.00371 -0.01419 0.00000 -0.01339 2.16047 A28 2.18698 0.00112 0.00529 0.00000 0.00608 2.19306 A29 2.10712 0.00367 0.01665 0.00000 0.01664 2.12376 A30 2.10336 0.00432 0.02080 0.00000 0.02079 2.12416 A31 2.07270 -0.00799 -0.03745 0.00000 -0.03745 2.03525 A32 2.10602 0.00364 0.01455 0.00000 0.01455 2.12057 A33 2.10526 0.00458 0.02439 0.00000 0.02439 2.12965 A34 2.07191 -0.00822 -0.03895 0.00000 -0.03895 2.03296 D1 -3.13954 -0.00055 0.00494 0.00000 0.00168 -3.13786 D2 1.02361 -0.00328 -0.02744 0.00000 -0.02982 0.99379 D3 -1.03064 0.00297 0.01627 0.00000 0.01145 -1.01918 D4 -0.95162 0.01598 0.14223 0.00000 0.14627 -0.80535 D5 -3.07166 0.01325 0.10985 0.00000 0.11476 -2.95689 D6 1.15728 0.01949 0.15357 0.00000 0.15604 1.31332 D7 0.00506 -0.00213 0.00787 0.00000 0.00917 0.01423 D8 2.20902 0.01895 0.19119 0.00000 0.18974 2.39876 D9 -2.19733 -0.02122 -0.17255 0.00000 -0.17007 -2.36740 D10 0.00663 -0.00014 0.01076 0.00000 0.01050 0.01713 D11 2.13001 0.00906 0.05222 0.00000 0.05199 2.18200 D12 -1.00814 0.01252 0.05875 0.00000 0.05948 -0.94866 D13 0.00930 0.00150 0.01853 0.00000 0.01918 0.02848 D14 -3.12885 0.00496 0.02506 0.00000 0.02667 -3.10218 D15 -2.11658 -0.00494 -0.02503 0.00000 -0.02303 -2.13961 D16 1.02845 -0.00148 -0.01851 0.00000 -0.01554 1.01291 D17 1.01428 -0.00860 -0.04527 0.00000 -0.04280 0.97149 D18 -2.11940 -0.00500 -0.03025 0.00000 -0.02914 -2.14854 D19 3.12108 -0.00451 -0.03792 0.00000 -0.03647 3.08461 D20 -0.01261 -0.00091 -0.02289 0.00000 -0.02282 -0.03542 D21 -1.03893 -0.00230 0.00051 0.00000 0.00152 -1.03741 D22 2.11057 0.00129 0.01553 0.00000 0.01517 2.12575 D23 -3.12357 0.00294 0.03520 0.00000 0.03923 -3.08434 D24 0.97204 -0.01264 -0.10138 0.00000 -0.10584 0.86620 D25 -1.03712 -0.00402 0.00394 0.00000 0.00809 -1.02903 D26 3.05850 -0.01960 -0.13265 0.00000 -0.13698 2.92151 D27 1.01720 -0.00441 -0.03973 0.00000 -0.03445 0.98275 D28 -1.17037 -0.01999 -0.17631 0.00000 -0.17952 -1.34989 D29 0.99576 -0.01389 -0.08058 0.00000 -0.08064 0.91513 D30 3.11870 -0.00510 -0.04259 0.00000 -0.04443 3.07427 D31 -1.04323 0.00120 -0.00788 0.00000 -0.01022 -1.05345 D32 -1.00154 0.01042 0.07153 0.00000 0.06807 -0.93347 D33 2.12847 0.00670 0.04953 0.00000 0.04692 2.17539 D34 3.14074 0.00228 -0.00056 0.00000 -0.00265 3.13809 D35 -0.01244 -0.00144 -0.02256 0.00000 -0.02380 -0.03625 D36 1.05783 0.01118 0.03750 0.00000 0.03610 1.09392 D37 -2.09535 0.00746 0.01550 0.00000 0.01494 -2.08041 D38 0.00916 0.00060 0.01592 0.00000 0.01508 0.02424 D39 -3.12877 0.00443 0.02287 0.00000 0.02482 -3.10395 D40 -0.00478 0.00148 -0.01080 0.00000 -0.01208 -0.01687 D41 3.12883 -0.00218 -0.02597 0.00000 -0.02616 3.10267 D42 -3.13471 0.00525 0.01135 0.00000 0.00949 -3.12522 D43 -0.00110 0.00160 -0.00382 0.00000 -0.00458 -0.00569 D44 2.79203 0.00878 0.06944 0.00000 0.06867 2.86070 D45 -0.34759 0.00927 0.07318 0.00000 0.07242 -0.27518 D46 -0.36277 0.00458 0.04436 0.00000 0.04512 -0.31765 D47 2.78079 0.00507 0.04810 0.00000 0.04886 2.82965 D48 3.13823 -0.00175 -0.00639 0.00000 -0.00562 3.13262 D49 -0.00190 -0.00162 -0.00360 0.00000 -0.00283 -0.00473 D50 0.00574 0.00239 0.01090 0.00000 0.01013 0.01587 D51 -3.13439 0.00252 0.01369 0.00000 0.01292 -3.12147 Item Value Threshold Converged? Maximum Force 0.124543 0.000450 NO RMS Force 0.017488 0.000300 NO Maximum Displacement 0.229119 0.001800 NO RMS Displacement 0.060516 0.001200 NO Predicted change in Energy=-6.909165D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.772191 0.396207 -0.118078 2 6 0 -0.271114 0.251744 -0.051829 3 6 0 -1.159373 2.692098 -0.040473 4 6 0 -2.197961 1.617247 -0.101993 5 1 0 -2.297569 -0.192526 -0.853450 6 1 0 -2.991727 1.743784 -0.821574 7 1 0 -1.558985 3.719422 0.029086 8 1 0 0.051466 -0.847272 -0.073136 9 16 0 0.306491 1.079865 1.428450 10 8 0 1.105703 0.450517 2.440928 11 8 0 -0.350176 2.514993 1.168125 12 6 0 -0.273879 2.423078 -1.241541 13 6 0 0.230701 1.024939 -1.267610 14 6 0 -0.021774 3.325388 -2.169531 15 1 0 0.795161 3.209833 -2.865571 16 1 0 -0.618787 4.219891 -2.268501 17 6 0 0.983736 0.498402 -2.210314 18 1 0 1.311362 1.077761 -3.059329 19 1 0 1.302736 -0.532225 -2.178991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509467 0.000000 3 C 2.377537 2.597011 0.000000 4 C 1.293243 2.362172 1.495913 0.000000 5 H 1.078611 2.224071 3.205851 1.962113 0.000000 6 H 1.948881 3.196940 2.206114 1.078830 2.057223 7 H 3.333297 3.699993 1.104500 2.201048 4.077709 8 H 2.207710 1.145577 3.740901 3.336856 2.560381 9 S 2.679562 1.791826 2.627887 2.983842 3.688790 10 O 3.851458 2.854641 4.038887 4.329192 4.780030 11 O 2.857568 2.572321 1.465222 2.415255 3.899970 12 C 2.759585 2.475906 1.516257 2.376978 3.329762 13 C 2.393388 1.525704 2.493510 2.758241 2.836530 14 C 3.981522 3.740871 2.495611 3.453730 4.391700 15 H 4.696435 4.219523 3.474109 4.374069 5.018930 16 H 4.535991 4.558586 2.755085 3.736483 4.928499 17 C 3.461651 2.508893 3.756785 3.977440 3.617379 18 H 4.315527 3.497369 4.221861 4.620848 4.416324 19 H 3.816350 2.759787 4.586012 4.603155 3.851578 6 7 8 9 10 6 H 0.000000 7 H 2.584477 0.000000 8 H 4.066295 4.843418 0.000000 9 S 4.047423 3.522141 2.456350 0.000000 10 O 5.394941 4.858321 3.019303 1.435246 0.000000 11 O 3.395800 2.051652 3.606504 1.599554 2.828723 12 C 2.832756 2.224072 3.488009 3.044651 4.399411 13 C 3.331626 3.484916 2.228018 2.697684 3.853419 14 C 3.624787 2.711494 4.670259 4.253892 5.549091 15 H 4.546179 3.765731 4.981052 4.818110 5.989090 16 H 3.722305 2.532459 5.562824 4.937950 6.273816 17 C 4.391342 4.674967 2.692117 3.746647 4.653087 18 H 4.895682 4.975497 3.769673 4.598905 5.539725 19 H 5.046307 5.580462 2.469727 4.074919 4.727394 11 12 13 14 15 11 O 0.000000 12 C 2.412625 0.000000 13 C 2.913844 1.486632 0.000000 14 C 3.450295 1.318668 2.483801 0.000000 15 H 4.250331 2.097452 2.765114 1.079448 0.000000 16 H 3.845677 2.098129 3.454147 1.079980 1.837378 17 C 4.154494 2.494894 1.316432 3.000760 2.795851 18 H 4.764212 2.761742 2.093054 2.760583 2.202212 19 H 4.818801 3.478267 2.098722 4.078675 3.838232 16 17 18 19 16 H 0.000000 17 C 4.052277 0.000000 18 H 3.771454 1.078806 0.000000 19 H 5.126683 1.079321 1.834973 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056449 -0.323644 1.837779 2 6 0 -0.406035 0.746733 0.832507 3 6 0 0.592916 -1.434742 -0.161338 4 6 0 0.430849 -1.406505 1.325502 5 1 0 0.494144 -0.022702 2.715095 6 1 0 1.264028 -1.754870 1.915696 7 1 0 0.957844 -2.393882 -0.569749 8 1 0 -0.828767 1.683447 1.338682 9 16 0 -1.565673 0.052834 -0.344091 10 8 0 -2.848534 0.624369 -0.639975 11 8 0 -0.711087 -1.221991 -0.794732 12 6 0 1.463394 -0.230628 -0.463684 13 6 0 0.909770 1.023460 0.111502 14 6 0 2.599578 -0.309441 -1.128335 15 1 0 3.070417 0.564681 -1.551924 16 1 0 3.103600 -1.252313 -1.281015 17 6 0 1.471513 2.212096 0.043793 18 1 0 2.408018 2.364535 -0.469570 19 1 0 1.025231 3.082763 0.499540 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6054073 0.9668615 0.8639779 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 351.3815905150 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\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy Product Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999707 0.016617 -0.017406 0.002781 Ang= 2.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745883283343E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 1.0022 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 0.050727148 -0.061705649 -0.024525663 2 6 -0.007219655 -0.052588319 -0.025793581 3 6 -0.009080717 0.020246955 0.024398734 4 6 -0.020736522 0.068876481 -0.026521817 5 1 -0.007665896 -0.035303815 0.014782994 6 1 -0.028993359 0.021944853 0.013669825 7 1 0.001027213 0.001230426 0.000318075 8 1 -0.004223216 0.016901509 -0.000111520 9 16 0.039184750 0.006689446 0.067930694 10 8 -0.013070045 -0.005481753 -0.024805897 11 8 -0.018601866 0.015790051 -0.026873776 12 6 0.005166571 -0.014130420 0.009683106 13 6 -0.008318115 0.009133061 0.036007229 14 6 0.002514814 0.013955354 -0.011060906 15 1 -0.003612636 0.000879730 -0.007604308 16 1 0.006159162 0.006091420 0.000576791 17 6 0.011048870 -0.008944056 -0.012687402 18 1 0.003257447 -0.002964427 -0.003373402 19 1 0.002436052 -0.000620847 -0.004009177 ------------------------------------------------------------------- Cartesian Forces: Max 0.068876481 RMS 0.023602602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103312173 RMS 0.014414382 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00542 0.00699 0.00972 0.01340 0.01418 Eigenvalues --- 0.02187 0.02671 0.02681 0.02681 0.02681 Eigenvalues --- 0.02855 0.03874 0.05112 0.05672 0.06742 Eigenvalues --- 0.07165 0.09603 0.10119 0.10384 0.11392 Eigenvalues --- 0.12526 0.13330 0.15653 0.16000 0.16000 Eigenvalues --- 0.16001 0.18838 0.20323 0.21597 0.24979 Eigenvalues --- 0.24991 0.26773 0.27368 0.27603 0.28252 Eigenvalues --- 0.29345 0.29831 0.31372 0.31440 0.31504 Eigenvalues --- 0.31581 0.36044 0.37230 0.37230 0.37230 Eigenvalues --- 0.37788 0.46734 0.53930 0.58963 0.64515 Eigenvalues --- 0.87349 RFO step: Lambda=-6.79419368D-02 EMin= 5.41563090D-03 Quartic linear search produced a step of 0.02081. Iteration 1 RMS(Cart)= 0.06702560 RMS(Int)= 0.00552078 Iteration 2 RMS(Cart)= 0.00542301 RMS(Int)= 0.00176467 Iteration 3 RMS(Cart)= 0.00003930 RMS(Int)= 0.00176405 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00176405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85248 -0.00333 -0.00043 -0.01108 -0.01103 2.84144 R2 2.44387 0.10331 -0.00590 0.18192 0.17741 2.62128 R3 2.03828 0.01292 -0.00106 0.01797 0.01691 2.05519 R4 2.16483 -0.01740 0.00063 -0.03464 -0.03401 2.13082 R5 3.38606 0.03357 0.00685 0.11919 0.12622 3.51228 R6 2.88316 0.00014 -0.00002 -0.00350 -0.00396 2.87920 R7 2.82687 0.01118 -0.00077 0.02311 0.02306 2.84992 R8 2.08720 0.00079 -0.00043 -0.00301 -0.00343 2.08377 R9 2.76887 -0.00861 -0.00157 -0.04401 -0.04587 2.72300 R10 2.86531 0.01627 -0.00027 0.03469 0.03392 2.89923 R11 2.03869 0.01479 -0.00106 0.02237 0.02132 2.06001 R12 2.71222 -0.02237 -0.00089 -0.03223 -0.03311 2.67911 R13 3.02272 0.02645 0.00199 0.05410 0.05588 3.07860 R14 2.80933 0.02259 -0.00096 0.03692 0.03472 2.84404 R15 2.49192 0.02802 -0.00094 0.03048 0.02954 2.52146 R16 2.48770 0.02896 -0.00100 0.03123 0.03023 2.51792 R17 2.03986 0.00208 0.00024 0.00708 0.00732 2.04718 R18 2.04087 0.00159 0.00026 0.00623 0.00648 2.04735 R19 2.03865 0.00205 0.00023 0.00682 0.00704 2.04569 R20 2.03962 0.00120 0.00024 0.00521 0.00545 2.04508 A1 2.00117 -0.00392 0.00113 0.00624 0.00596 2.00713 A2 2.05112 -0.00234 0.00185 0.03471 0.02703 2.07814 A3 1.94278 0.01587 0.00014 0.10276 0.09527 2.03806 A4 1.95090 -0.00517 0.00045 0.00283 0.00273 1.95364 A5 1.88871 0.00490 -0.00022 0.00824 0.00825 1.89697 A6 1.81688 0.00454 -0.00117 -0.00296 -0.00380 1.81308 A7 1.94763 0.00062 0.00041 -0.00964 -0.00915 1.93847 A8 1.95924 0.00707 0.00056 0.03503 0.03503 1.99426 A9 1.89449 -0.01200 -0.00013 -0.03460 -0.03448 1.86001 A10 2.00393 -0.00408 0.00117 0.01562 0.01565 2.01958 A11 1.90763 0.00589 0.00004 0.00663 0.00620 1.91383 A12 1.81873 0.00248 -0.00114 -0.00749 -0.00783 1.81090 A13 1.83412 -0.00008 -0.00113 -0.01987 -0.02034 1.81378 A14 2.01109 0.00729 0.00127 0.04260 0.04287 2.05396 A15 1.88538 -0.01210 -0.00026 -0.04175 -0.04188 1.84350 A16 2.03795 -0.01412 0.00163 -0.01860 -0.01720 2.02075 A17 1.92269 0.01954 -0.00015 0.11040 0.10323 2.02593 A18 2.04203 0.00161 0.00171 0.04220 0.03566 2.07769 A19 2.16473 -0.02190 -0.00024 -0.07008 -0.07056 2.09417 A20 1.71921 -0.00436 -0.00268 -0.03337 -0.03555 1.68366 A21 2.39917 0.02629 0.00292 0.10344 0.10610 2.50527 A22 2.05942 0.01524 0.00194 0.06946 0.07148 2.13091 A23 1.95948 0.00247 0.00055 0.01242 0.01273 1.97221 A24 2.15040 -0.00419 -0.00041 -0.01604 -0.01638 2.13402 A25 2.17280 0.00183 -0.00015 0.00402 0.00397 2.17677 A26 1.92944 0.00950 0.00015 0.02769 0.02763 1.95707 A27 2.16047 -0.00681 -0.00028 -0.02171 -0.02190 2.13857 A28 2.19306 -0.00264 0.00013 -0.00584 -0.00561 2.18744 A29 2.12376 0.00339 0.00035 0.01714 0.01748 2.14124 A30 2.12416 0.00323 0.00043 0.01749 0.01792 2.14207 A31 2.03525 -0.00662 -0.00078 -0.03464 -0.03542 1.99983 A32 2.12057 0.00389 0.00030 0.01877 0.01907 2.13964 A33 2.12965 0.00272 0.00051 0.01617 0.01668 2.14632 A34 2.03296 -0.00661 -0.00081 -0.03494 -0.03575 1.99721 D1 -3.13786 -0.00432 0.00004 -0.02551 -0.02535 3.11998 D2 0.99379 -0.00512 -0.00062 -0.02092 -0.02134 0.97245 D3 -1.01918 0.00423 0.00024 0.01633 0.01615 -1.00303 D4 -0.80535 0.01383 0.00304 0.18512 0.18821 -0.61714 D5 -2.95689 0.01303 0.00239 0.18971 0.19222 -2.76468 D6 1.31332 0.02238 0.00325 0.22696 0.22971 1.54303 D7 0.01423 -0.00063 0.00019 -0.00130 -0.00086 0.01338 D8 2.39876 0.00873 0.00395 0.16813 0.17647 2.57523 D9 -2.36740 -0.01003 -0.00354 -0.17129 -0.17946 -2.54686 D10 0.01713 -0.00068 0.00022 -0.00186 -0.00214 0.01499 D11 2.18200 -0.00239 0.00108 0.00605 0.00685 2.18885 D12 -0.94866 -0.00464 0.00124 0.00551 0.00655 -0.94211 D13 0.02848 0.00033 0.00040 0.00311 0.00374 0.03222 D14 -3.10218 -0.00193 0.00055 0.00257 0.00345 -3.09873 D15 -2.13961 -0.00059 -0.00048 -0.01039 -0.01041 -2.15002 D16 1.01291 -0.00284 -0.00032 -0.01093 -0.01071 1.00221 D17 0.97149 0.00532 -0.00089 0.00023 0.00011 0.97160 D18 -2.14854 0.00277 -0.00061 -0.00647 -0.00658 -2.15512 D19 3.08461 0.00575 -0.00076 0.02069 0.02049 3.10510 D20 -0.03542 0.00321 -0.00047 0.01398 0.01380 -0.02162 D21 -1.03741 0.00273 0.00003 0.00731 0.00708 -1.03033 D22 2.12575 0.00018 0.00032 0.00061 0.00039 2.12614 D23 -3.08434 0.00359 0.00082 0.04043 0.04134 -3.04300 D24 0.86620 -0.01345 -0.00220 -0.16749 -0.16983 0.69637 D25 -1.02903 0.00504 0.00017 0.02980 0.02983 -0.99921 D26 2.92151 -0.01199 -0.00285 -0.17812 -0.18134 2.74017 D27 0.98275 -0.00498 -0.00072 -0.01902 -0.01933 0.96342 D28 -1.34989 -0.02202 -0.00374 -0.22694 -0.23050 -1.58039 D29 0.91513 0.00299 -0.00168 -0.01532 -0.01644 0.89868 D30 3.07427 0.00134 -0.00092 -0.00485 -0.00655 3.06772 D31 -1.05345 0.00339 -0.00021 0.01171 0.01083 -1.04262 D32 -0.93347 -0.00520 0.00142 0.00163 0.00224 -0.93122 D33 2.17539 -0.00187 0.00098 0.01473 0.01512 2.19051 D34 3.13809 -0.00671 -0.00006 -0.04115 -0.04217 3.09592 D35 -0.03625 -0.00338 -0.00050 -0.02805 -0.02929 -0.06554 D36 1.09392 -0.00261 0.00075 -0.01290 -0.01203 1.08190 D37 -2.08041 0.00072 0.00031 0.00020 0.00085 -2.07956 D38 0.02424 0.00115 0.00031 0.00527 0.00545 0.02969 D39 -3.10395 -0.00103 0.00052 0.00675 0.00755 -3.09640 D40 -0.01687 0.00065 -0.00025 -0.00020 -0.00060 -0.01746 D41 3.10267 0.00319 -0.00054 0.00643 0.00609 3.10876 D42 -3.12522 -0.00260 0.00020 -0.01306 -0.01340 -3.13862 D43 -0.00569 -0.00006 -0.00010 -0.00643 -0.00671 -0.01240 D44 2.86070 0.00386 0.00143 0.05706 0.05839 2.91909 D45 -0.27518 0.00423 0.00151 0.06133 0.06273 -0.21244 D46 -0.31765 0.00759 0.00094 0.07186 0.07290 -0.24475 D47 2.82965 0.00796 0.00102 0.07613 0.07725 2.90690 D48 3.13262 0.00169 -0.00012 0.00605 0.00604 3.13866 D49 -0.00473 0.00169 -0.00006 0.00635 0.00640 0.00167 D50 0.01587 -0.00138 0.00021 -0.00203 -0.00193 0.01395 D51 -3.12147 -0.00138 0.00027 -0.00173 -0.00157 -3.12304 Item Value Threshold Converged? Maximum Force 0.103312 0.000450 NO RMS Force 0.014414 0.000300 NO Maximum Displacement 0.344697 0.001800 NO RMS Displacement 0.068341 0.001200 NO Predicted change in Energy=-4.919253D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.764412 0.344727 -0.156942 2 6 0 -0.268654 0.215170 -0.074365 3 6 0 -1.194113 2.728737 -0.059760 4 6 0 -2.241868 1.646977 -0.139826 5 1 0 -2.325252 -0.374932 -0.748830 6 1 0 -3.150586 1.831759 -0.712910 7 1 0 -1.575864 3.757233 0.051478 8 1 0 0.061127 -0.863098 -0.069696 9 16 0 0.322684 1.101255 1.448668 10 8 0 1.116499 0.416864 2.403344 11 8 0 -0.382406 2.531330 1.114335 12 6 0 -0.274463 2.434870 -1.252098 13 6 0 0.234252 1.018533 -1.267291 14 6 0 0.007612 3.353654 -2.177638 15 1 0 0.801994 3.228192 -2.903451 16 1 0 -0.533021 4.289057 -2.258355 17 6 0 1.018039 0.491347 -2.207035 18 1 0 1.373758 1.060478 -3.056406 19 1 0 1.348497 -0.539007 -2.188553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503627 0.000000 3 C 2.453199 2.678564 0.000000 4 C 1.387123 2.438837 1.508114 0.000000 5 H 1.087557 2.243372 3.374471 2.113280 0.000000 6 H 2.107568 3.365506 2.249214 1.090110 2.356258 7 H 3.424059 3.777677 1.102684 2.221112 4.275144 8 H 2.190672 1.127581 3.804866 3.407224 2.528701 9 S 2.739761 1.858618 2.687885 3.065624 3.744288 10 O 3.854856 2.845764 4.092745 4.388567 4.733792 11 O 2.882241 2.605867 1.440949 2.410933 3.961362 12 C 2.790701 2.512798 1.534204 2.393450 3.514825 13 C 2.383600 1.523607 2.534395 2.792363 2.960001 14 C 4.034467 3.788161 2.513975 3.482181 4.624511 15 H 4.737522 4.269462 3.510053 4.404878 5.234936 16 H 4.635731 4.629931 2.775872 3.793272 5.219536 17 C 3.459250 2.506019 3.809241 4.029370 3.748919 18 H 4.332125 3.507796 4.284500 4.682219 4.589988 19 H 3.820816 2.766541 4.655618 4.676166 3.949197 6 7 8 9 10 6 H 0.000000 7 H 2.602209 0.000000 8 H 4.241589 4.903252 0.000000 9 S 4.155678 3.551174 2.496503 0.000000 10 O 5.470007 4.892663 2.977926 1.417723 0.000000 11 O 3.389844 2.014160 3.622263 1.629124 2.894690 12 C 2.987733 2.267509 3.519558 3.070709 4.401066 13 C 3.525026 3.537817 2.237127 2.718658 3.822817 14 C 3.799449 2.763916 4.714582 4.280499 5.553356 15 H 4.729839 3.829582 5.031669 4.867703 6.013696 16 H 3.908755 2.589535 5.629205 4.963501 6.280624 17 C 4.626721 4.742913 2.705257 3.770898 4.612031 18 H 5.153304 5.062777 3.787292 4.626242 5.503571 19 H 5.295262 5.659267 2.500382 4.119725 4.696065 11 12 13 14 15 11 O 0.000000 12 C 2.370856 0.000000 13 C 2.888073 1.505003 0.000000 14 C 3.415468 1.334300 2.516523 0.000000 15 H 4.246295 2.124873 2.807479 1.083322 0.000000 16 H 3.806222 2.125422 3.502463 1.083411 1.823143 17 C 4.141772 2.521854 1.332428 3.035561 2.832312 18 H 4.758424 2.803769 2.121595 2.810204 2.247063 19 H 4.830327 3.514953 2.125134 4.117147 3.873180 16 17 18 19 16 H 0.000000 17 C 4.102564 0.000000 18 H 3.833591 1.082533 0.000000 19 H 5.182199 1.082207 1.819934 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067323 -0.289344 1.869987 2 6 0 -0.436664 0.761589 0.860026 3 6 0 0.651595 -1.462886 -0.160812 4 6 0 0.487460 -1.444141 1.338226 5 1 0 0.291967 0.021171 2.848390 6 1 0 1.228425 -1.949199 1.958087 7 1 0 1.001474 -2.415595 -0.591905 8 1 0 -0.902452 1.666691 1.345074 9 16 0 -1.586540 0.007725 -0.390548 10 8 0 -2.845195 0.607345 -0.647807 11 8 0 -0.625896 -1.245608 -0.791003 12 6 0 1.476307 -0.202696 -0.453310 13 6 0 0.871534 1.044888 0.132196 14 6 0 2.620668 -0.243282 -1.138252 15 1 0 3.104443 0.646677 -1.522340 16 1 0 3.136319 -1.169214 -1.363047 17 6 0 1.400169 2.265686 0.057613 18 1 0 2.330918 2.467650 -0.456971 19 1 0 0.939792 3.135433 0.507908 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5467893 0.9575657 0.8532478 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 348.9046015620 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\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy Product Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 -0.001793 0.004896 -0.011829 Ang= -1.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.334922077982E-01 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 1.0010 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 0.001574610 0.049741669 -0.021117030 2 6 -0.011988719 -0.022836871 -0.012469542 3 6 -0.007222227 -0.007736826 0.005336438 4 6 0.016929282 -0.040221831 -0.028047422 5 1 -0.001331399 -0.012000905 0.019364094 6 1 -0.006728478 0.007826238 0.019046950 7 1 0.000078777 0.000637657 -0.004439930 8 1 -0.001363433 0.012001727 -0.001142806 9 16 0.011493947 0.017660951 0.026801464 10 8 -0.005578284 -0.010052680 -0.013476736 11 8 -0.004217201 0.000572082 -0.004543630 12 6 0.005469583 -0.005240129 -0.002722193 13 6 0.000652592 0.009783003 0.018721791 14 6 0.000049534 -0.001046051 0.002094594 15 1 -0.004548506 -0.000446100 -0.003233418 16 1 0.005058425 0.001368675 0.002116374 17 6 0.000835390 0.000569623 -0.001009801 18 1 0.000518597 -0.002134449 0.000076116 19 1 0.000317509 0.001554217 -0.001355314 ------------------------------------------------------------------- Cartesian Forces: Max 0.049741669 RMS 0.013138030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029843286 RMS 0.005762897 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.11D-02 DEPred=-4.92D-02 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 6.70D-01 DXNew= 8.4853D-01 2.0102D+00 Trust test= 8.35D-01 RLast= 6.70D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00541 0.00663 0.00961 0.01241 0.01262 Eigenvalues --- 0.01869 0.02653 0.02681 0.02682 0.02682 Eigenvalues --- 0.02724 0.03844 0.04965 0.05496 0.06806 Eigenvalues --- 0.07379 0.09548 0.10207 0.11410 0.11882 Eigenvalues --- 0.12945 0.13604 0.15245 0.16000 0.16000 Eigenvalues --- 0.16000 0.18034 0.19211 0.20553 0.24991 Eigenvalues --- 0.24999 0.26827 0.27410 0.27846 0.28246 Eigenvalues --- 0.29359 0.29832 0.31172 0.31408 0.31499 Eigenvalues --- 0.31582 0.36223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37788 0.51100 0.53917 0.62040 0.71977 Eigenvalues --- 0.86845 RFO step: Lambda=-3.86333112D-02 EMin= 5.40592356D-03 Quartic linear search produced a step of 0.43869. Iteration 1 RMS(Cart)= 0.06421060 RMS(Int)= 0.02767890 Iteration 2 RMS(Cart)= 0.02341694 RMS(Int)= 0.00481819 Iteration 3 RMS(Cart)= 0.00097493 RMS(Int)= 0.00469541 Iteration 4 RMS(Cart)= 0.00000232 RMS(Int)= 0.00469541 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00469541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84144 -0.00666 -0.00484 -0.02568 -0.02863 2.81281 R2 2.62128 -0.02984 0.07783 -0.14041 -0.05828 2.56301 R3 2.05519 -0.00191 0.00742 -0.01023 -0.00282 2.05237 R4 2.13082 -0.01188 -0.01492 -0.03113 -0.04605 2.08477 R5 3.51228 0.00682 0.05537 0.00495 0.05999 3.57227 R6 2.87920 -0.00690 -0.00174 -0.02200 -0.02459 2.85461 R7 2.84992 0.00084 0.01011 -0.00930 0.00269 2.85261 R8 2.08377 0.00012 -0.00151 0.00072 -0.00079 2.08299 R9 2.72300 0.00020 -0.02012 0.01490 -0.00576 2.71724 R10 2.89923 -0.00046 0.01488 -0.00770 0.00576 2.90498 R11 2.06001 -0.00308 0.00935 -0.01491 -0.00556 2.05445 R12 2.67911 -0.00735 -0.01453 -0.00367 -0.01819 2.66092 R13 3.07860 -0.00297 0.02451 -0.00692 0.01625 3.09485 R14 2.84404 -0.00849 0.01523 -0.03528 -0.02300 2.82104 R15 2.52146 -0.00064 0.01296 -0.00946 0.00350 2.52496 R16 2.51792 0.00260 0.01326 -0.00313 0.01013 2.52805 R17 2.04718 -0.00112 0.00321 -0.00442 -0.00121 2.04598 R18 2.04735 -0.00150 0.00284 -0.00531 -0.00247 2.04488 R19 2.04569 -0.00101 0.00309 -0.00405 -0.00096 2.04473 R20 2.04508 -0.00141 0.00239 -0.00483 -0.00244 2.04264 A1 2.00713 0.00529 0.00261 0.02340 0.02298 2.03011 A2 2.07814 -0.00292 0.01186 0.02438 0.01218 2.09033 A3 2.03806 0.00286 0.04180 0.06320 0.08390 2.12195 A4 1.95364 0.00226 0.00120 0.01956 0.01838 1.97202 A5 1.89697 -0.00019 0.00362 -0.01393 -0.00891 1.88806 A6 1.81308 0.00189 -0.00167 0.03322 0.03279 1.84587 A7 1.93847 -0.00361 -0.00402 -0.02693 -0.03093 1.90754 A8 1.99426 0.00073 0.01537 0.00636 0.01920 2.01346 A9 1.86001 -0.00090 -0.01513 -0.01723 -0.03210 1.82791 A10 2.01958 0.00078 0.00687 -0.00179 0.00313 2.02270 A11 1.91383 0.00017 0.00272 -0.00485 -0.00166 1.91218 A12 1.81090 0.00165 -0.00344 0.02274 0.02134 1.83224 A13 1.81378 -0.00205 -0.00892 -0.00084 -0.00977 1.80401 A14 2.05396 -0.00108 0.01881 -0.01602 0.00114 2.05510 A15 1.84350 0.00053 -0.01837 0.00012 -0.01785 1.82565 A16 2.02075 0.00003 -0.00754 0.00298 -0.00641 2.01434 A17 2.02593 0.00534 0.04529 0.07429 0.09954 2.12547 A18 2.07769 -0.00058 0.01565 0.03181 0.02463 2.10232 A19 2.09417 -0.01902 -0.03096 -0.06559 -0.09620 1.99797 A20 1.68366 -0.00504 -0.01560 -0.01103 -0.02726 1.65640 A21 2.50527 0.02402 0.04655 0.07635 0.12300 2.62827 A22 2.13091 -0.00058 0.03136 -0.01964 0.01149 2.14240 A23 1.97221 -0.00431 0.00559 -0.01757 -0.01290 1.95931 A24 2.13402 0.00179 -0.00719 0.00925 0.00248 2.13650 A25 2.17677 0.00250 0.00174 0.00840 0.01056 2.18733 A26 1.95707 0.00156 0.01212 0.00231 0.01412 1.97119 A27 2.13857 0.00022 -0.00961 0.00410 -0.00541 2.13316 A28 2.18744 -0.00180 -0.00246 -0.00666 -0.00900 2.17844 A29 2.14124 0.00146 0.00767 0.00552 0.01319 2.15443 A30 2.14207 0.00092 0.00786 0.00212 0.00998 2.15205 A31 1.99983 -0.00238 -0.01554 -0.00764 -0.02318 1.97665 A32 2.13964 0.00161 0.00837 0.00604 0.01441 2.15405 A33 2.14632 0.00077 0.00732 0.00151 0.00883 2.15515 A34 1.99721 -0.00238 -0.01569 -0.00756 -0.02325 1.97396 D1 3.11998 -0.00121 -0.01112 -0.00336 -0.01347 3.10651 D2 0.97245 0.00199 -0.00936 0.02750 0.01983 0.99228 D3 -1.00303 0.00219 0.00709 0.03706 0.04467 -0.95836 D4 -0.61714 0.00857 0.08257 0.20318 0.28402 -0.33313 D5 -2.76468 0.01177 0.08432 0.23404 0.31732 -2.44736 D6 1.54303 0.01197 0.10077 0.24359 0.34216 1.88519 D7 0.01338 -0.00074 -0.00038 -0.01815 -0.01832 -0.00494 D8 2.57523 0.00686 0.07741 0.17049 0.25852 2.83375 D9 -2.54686 -0.00822 -0.07873 -0.20639 -0.29580 -2.84267 D10 0.01499 -0.00062 -0.00094 -0.01775 -0.01897 -0.00398 D11 2.18885 -0.00002 0.00300 -0.01222 -0.00904 2.17981 D12 -0.94211 0.00186 0.00287 0.00439 0.00473 -0.93738 D13 0.03222 -0.00035 0.00164 -0.00947 -0.00614 0.02608 D14 -3.09873 0.00153 0.00151 0.00714 0.00762 -3.09111 D15 -2.15002 0.00164 -0.00457 0.01136 0.00933 -2.14069 D16 1.00221 0.00352 -0.00470 0.02798 0.02309 1.02530 D17 0.97160 -0.00455 0.00005 -0.04978 -0.04856 0.92304 D18 -2.15512 -0.00263 -0.00289 -0.03270 -0.03467 -2.18979 D19 3.10510 -0.00002 0.00899 0.00101 0.01100 3.11610 D20 -0.02162 0.00189 0.00605 0.01809 0.02490 0.00327 D21 -1.03033 -0.00480 0.00311 -0.04178 -0.03920 -1.06953 D22 2.12614 -0.00289 0.00017 -0.02470 -0.02531 2.10083 D23 -3.04300 0.00043 0.01813 -0.00337 0.01402 -3.02899 D24 0.69637 -0.00947 -0.07450 -0.21226 -0.28520 0.41117 D25 -0.99921 -0.00158 0.01308 -0.00912 0.00229 -0.99691 D26 2.74017 -0.01148 -0.07955 -0.21801 -0.29692 2.44325 D27 0.96342 -0.00011 -0.00848 0.00010 -0.00836 0.95506 D28 -1.58039 -0.01001 -0.10112 -0.20879 -0.30758 -1.88796 D29 0.89868 -0.00077 -0.00721 0.00824 0.00334 0.90202 D30 3.06772 -0.00098 -0.00287 0.00297 0.00035 3.06807 D31 -1.04262 -0.00300 0.00475 -0.01582 -0.01165 -1.05427 D32 -0.93122 0.00272 0.00098 0.01117 0.01093 -0.92030 D33 2.19051 0.00178 0.00663 0.01537 0.02097 2.21148 D34 3.09592 0.00101 -0.01850 0.00556 -0.01345 3.08247 D35 -0.06554 0.00007 -0.01285 0.00976 -0.00341 -0.06894 D36 1.08190 0.00382 -0.00528 0.01549 0.01070 1.09260 D37 -2.07956 0.00288 0.00037 0.01969 0.02075 -2.05881 D38 0.02969 -0.00084 0.00239 -0.00872 -0.00635 0.02334 D39 -3.09640 0.00257 0.00331 0.01768 0.02338 -3.07303 D40 -0.01746 0.00099 -0.00026 0.02027 0.02006 0.00259 D41 3.10876 -0.00097 0.00267 0.00273 0.00578 3.11454 D42 -3.13862 0.00197 -0.00588 0.01596 0.00978 -3.12884 D43 -0.01240 0.00001 -0.00294 -0.00159 -0.00450 -0.01690 D44 2.91909 0.00502 0.02561 0.06831 0.09375 3.01284 D45 -0.21244 0.00504 0.02752 0.06790 0.09526 -0.11719 D46 -0.24475 0.00388 0.03198 0.07271 0.10486 -0.13989 D47 2.90690 0.00390 0.03389 0.07231 0.10637 3.01327 D48 3.13866 -0.00117 0.00265 -0.01213 -0.00927 3.12938 D49 0.00167 -0.00105 0.00281 -0.01006 -0.00705 -0.00538 D50 0.01395 0.00097 -0.00084 0.00717 0.00612 0.02006 D51 -3.12304 0.00110 -0.00069 0.00924 0.00834 -3.11470 Item Value Threshold Converged? Maximum Force 0.029843 0.000450 NO RMS Force 0.005763 0.000300 NO Maximum Displacement 0.445431 0.001800 NO RMS Displacement 0.083572 0.001200 NO Predicted change in Energy=-2.735693D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.773303 0.359893 -0.190623 2 6 0 -0.292964 0.220653 -0.121564 3 6 0 -1.219620 2.718441 -0.112449 4 6 0 -2.258800 1.626306 -0.190180 5 1 0 -2.379571 -0.481523 -0.513118 6 1 0 -3.271475 1.851404 -0.515371 7 1 0 -1.606939 3.744293 -0.000169 8 1 0 0.039887 -0.830666 -0.089660 9 16 0 0.311694 1.114630 1.430425 10 8 0 1.079472 0.317541 2.301000 11 8 0 -0.416387 2.535650 1.066096 12 6 0 -0.261436 2.439130 -1.281642 13 6 0 0.249971 1.036670 -1.271015 14 6 0 0.046660 3.366935 -2.192439 15 1 0 0.804179 3.227649 -2.953339 16 1 0 -0.429670 4.337567 -2.236439 17 6 0 1.074144 0.517250 -2.187865 18 1 0 1.465623 1.080597 -3.024625 19 1 0 1.412357 -0.509276 -2.172353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488477 0.000000 3 C 2.423928 2.664155 0.000000 4 C 1.356285 2.417660 1.509535 0.000000 5 H 1.086068 2.236134 3.427213 2.135841 0.000000 6 H 2.138828 3.418474 2.263672 1.087166 2.497608 7 H 3.393835 3.762620 1.102268 2.224162 4.326384 8 H 2.171470 1.103213 3.766037 3.366122 2.480925 9 S 2.746751 1.890364 2.701405 3.081495 3.683472 10 O 3.787916 2.785997 4.107905 4.366108 4.530203 11 O 2.855606 2.604799 1.437903 2.408240 3.930819 12 C 2.792721 2.503681 1.537251 2.416906 3.688812 13 C 2.391425 1.510596 2.516014 2.794603 3.129506 14 C 4.044977 3.781926 2.519994 3.514823 4.849469 15 H 4.743421 4.273722 3.525012 4.425064 5.463414 16 H 4.670397 4.630375 2.785126 3.857957 5.476822 17 C 3.481622 2.495307 3.796571 4.040949 3.966165 18 H 4.363670 3.501413 4.286471 4.712027 4.851123 19 H 3.851122 2.765258 4.646360 4.686909 4.139148 6 7 8 9 10 6 H 0.000000 7 H 2.572769 0.000000 8 H 4.282505 4.863157 0.000000 9 S 4.143436 3.555683 2.483689 0.000000 10 O 5.405130 4.924918 2.848573 1.408096 0.000000 11 O 3.334780 2.003785 3.588320 1.637722 2.946623 12 C 3.161159 2.270682 3.493306 3.072146 4.374299 13 C 3.692610 3.520566 2.219612 2.703269 3.736912 14 C 4.014899 2.771793 4.694847 4.274139 5.527793 15 H 4.944562 3.847288 5.025408 4.891296 6.012703 16 H 4.149571 2.595928 5.616029 4.937898 6.247117 17 C 4.843719 4.731599 2.699820 3.745693 4.493308 18 H 5.415773 5.067864 3.781490 4.602193 5.393852 19 H 5.500607 5.650432 2.514871 4.102260 4.561285 11 12 13 14 15 11 O 0.000000 12 C 2.354824 0.000000 13 C 2.855357 1.492831 0.000000 14 C 3.394628 1.336150 2.514059 0.000000 15 H 4.257288 2.133511 2.817402 1.082683 0.000000 16 H 3.762156 2.131667 3.505692 1.082106 1.807829 17 C 4.109001 2.509709 1.337787 3.029266 2.829328 18 H 4.732139 2.804699 2.134218 2.816617 2.247760 19 H 4.806603 3.505431 2.133893 4.109811 3.865803 16 17 18 19 16 H 0.000000 17 C 4.105928 0.000000 18 H 3.849835 1.082027 0.000000 19 H 5.185466 1.080918 1.804688 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120761 -0.428823 1.833713 2 6 0 -0.456672 0.684239 0.904294 3 6 0 0.702073 -1.440466 -0.209556 4 6 0 0.472784 -1.515673 1.280567 5 1 0 -0.089744 -0.246849 2.903978 6 1 0 1.006058 -2.246057 1.883963 7 1 0 1.081391 -2.359641 -0.685193 8 1 0 -0.968160 1.523906 1.404710 9 16 0 -1.570991 -0.002336 -0.459664 10 8 0 -2.794963 0.677314 -0.610343 11 8 0 -0.550238 -1.212643 -0.878419 12 6 0 1.497738 -0.142772 -0.424146 13 6 0 0.834272 1.037798 0.204036 14 6 0 2.654629 -0.114149 -1.092039 15 1 0 3.170414 0.801321 -1.352970 16 1 0 3.164636 -1.004618 -1.435420 17 6 0 1.323520 2.282885 0.195916 18 1 0 2.251159 2.555497 -0.289833 19 1 0 0.836223 3.118210 0.678779 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5332985 0.9696454 0.8597233 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 349.3194271762 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\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy Product Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999348 -0.032543 0.013799 -0.007389 Ang= -4.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.597194245404E-02 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 1.0002 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 -0.004372064 0.014699111 -0.010401564 2 6 -0.004487403 -0.009752703 -0.003802097 3 6 -0.003281497 -0.005814500 -0.002744643 4 6 0.002225955 -0.010724913 -0.013711464 5 1 0.001308018 -0.003834713 0.011425954 6 1 0.000950805 0.003748531 0.011309380 7 1 -0.000660329 0.000750630 -0.005342567 8 1 0.001687318 0.000551043 -0.002489130 9 16 0.000205852 0.024959470 0.009229330 10 8 -0.000133816 -0.013278323 -0.004398456 11 8 0.000620713 -0.006235926 0.004452981 12 6 0.001476499 0.003435779 -0.003133218 13 6 0.006500409 0.002507961 0.003724916 14 6 -0.000388427 -0.002288657 0.003278403 15 1 -0.002768621 -0.000849924 -0.001231424 16 1 0.002368029 0.000198913 0.001682171 17 6 -0.000784658 0.001770730 0.001301852 18 1 -0.000366709 -0.000675814 0.000790637 19 1 -0.000100073 0.000833306 0.000058940 ------------------------------------------------------------------- Cartesian Forces: Max 0.024959470 RMS 0.006286959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017366835 RMS 0.003384105 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.75D-02 DEPred=-2.74D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.13D-01 DXNew= 1.4270D+00 2.7382D+00 Trust test= 1.01D+00 RLast= 9.13D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00500 0.00588 0.00960 0.00994 0.01434 Eigenvalues --- 0.01657 0.02433 0.02681 0.02682 0.02682 Eigenvalues --- 0.02751 0.03799 0.04816 0.05101 0.07121 Eigenvalues --- 0.07629 0.08293 0.10303 0.10595 0.12515 Eigenvalues --- 0.13027 0.14467 0.15716 0.16000 0.16000 Eigenvalues --- 0.16000 0.17165 0.19087 0.20084 0.24967 Eigenvalues --- 0.24998 0.26780 0.27179 0.27976 0.28433 Eigenvalues --- 0.29411 0.29835 0.31405 0.31451 0.31551 Eigenvalues --- 0.31762 0.36209 0.37230 0.37230 0.37231 Eigenvalues --- 0.37788 0.51986 0.53908 0.62284 0.70693 Eigenvalues --- 0.87382 RFO step: Lambda=-7.38668697D-03 EMin= 5.00333503D-03 Quartic linear search produced a step of 1.06805. Iteration 1 RMS(Cart)= 0.09365397 RMS(Int)= 0.04519564 Iteration 2 RMS(Cart)= 0.03621985 RMS(Int)= 0.01020484 Iteration 3 RMS(Cart)= 0.00237741 RMS(Int)= 0.00987686 Iteration 4 RMS(Cart)= 0.00001827 RMS(Int)= 0.00987684 Iteration 5 RMS(Cart)= 0.00000044 RMS(Int)= 0.00987684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81281 0.00103 -0.03058 0.02997 0.00212 2.81494 R2 2.56301 -0.00782 -0.06224 0.02552 -0.02578 2.53722 R3 2.05237 -0.00115 -0.00301 -0.00304 -0.00605 2.04632 R4 2.08477 -0.00009 -0.04918 0.03070 -0.01848 2.06629 R5 3.57227 0.00360 0.06407 0.00797 0.07131 3.64358 R6 2.85461 0.00012 -0.02626 0.01706 -0.01189 2.84273 R7 2.85261 -0.00087 0.00287 -0.01163 -0.00205 2.85056 R8 2.08299 0.00039 -0.00084 0.00171 0.00087 2.08386 R9 2.71724 0.00583 -0.00615 0.03623 0.02962 2.74687 R10 2.90498 -0.00152 0.00615 -0.01282 -0.01093 2.89405 R11 2.05445 -0.00349 -0.00594 -0.01456 -0.02050 2.03395 R12 2.66092 0.00472 -0.01943 0.01676 -0.00267 2.65825 R13 3.09485 -0.00649 0.01735 -0.01089 0.00479 3.09963 R14 2.82104 -0.00141 -0.02457 0.00484 -0.02884 2.79220 R15 2.52496 -0.00477 0.00374 -0.01688 -0.01314 2.51182 R16 2.52805 -0.00299 0.01082 -0.01536 -0.00455 2.52350 R17 2.04598 -0.00096 -0.00129 -0.00236 -0.00365 2.04233 R18 2.04488 -0.00093 -0.00263 -0.00135 -0.00398 2.04090 R19 2.04473 -0.00110 -0.00102 -0.00333 -0.00435 2.04038 R20 2.04264 -0.00082 -0.00260 -0.00100 -0.00360 2.03904 A1 2.03011 0.00043 0.02455 -0.00788 0.00952 2.03963 A2 2.09033 -0.00242 0.01301 -0.01509 -0.04138 2.04894 A3 2.12195 0.00293 0.08960 0.02256 0.07260 2.19456 A4 1.97202 0.00106 0.01963 0.00812 0.02524 1.99726 A5 1.88806 -0.00193 -0.00952 -0.03094 -0.04083 1.84723 A6 1.84587 0.00303 0.03502 0.03762 0.07547 1.92134 A7 1.90754 -0.00060 -0.03304 0.01798 -0.01464 1.89290 A8 2.01346 -0.00063 0.02051 -0.02063 -0.00914 2.00433 A9 1.82791 -0.00116 -0.03429 -0.01547 -0.04717 1.78074 A10 2.02270 -0.00105 0.00334 -0.01634 -0.01500 2.00770 A11 1.91218 -0.00138 -0.00177 -0.02910 -0.03258 1.87960 A12 1.83224 0.00370 0.02280 0.03071 0.05909 1.89133 A13 1.80401 0.00062 -0.01043 0.03791 0.02773 1.83174 A14 2.05510 -0.00228 0.00122 -0.03996 -0.04324 2.01186 A15 1.82565 0.00027 -0.01907 0.01781 0.00171 1.82736 A16 2.01434 -0.00002 -0.00685 -0.00185 -0.01402 2.00032 A17 2.12547 0.00361 0.10632 0.02786 0.09021 2.21568 A18 2.10232 -0.00259 0.02630 -0.01945 -0.03570 2.06661 A19 1.99797 -0.01721 -0.10275 -0.07379 -0.17291 1.82506 A20 1.65640 -0.00021 -0.02912 0.01252 -0.01835 1.63805 A21 2.62827 0.01737 0.13137 0.05969 0.18776 2.81603 A22 2.14240 -0.00105 0.01227 -0.01368 -0.00424 2.13816 A23 1.95931 -0.00139 -0.01378 0.00529 -0.01049 1.94882 A24 2.13650 0.00025 0.00265 -0.00514 -0.00161 2.13489 A25 2.18733 0.00114 0.01128 -0.00007 0.01210 2.19943 A26 1.97119 -0.00039 0.01509 -0.00444 0.01053 1.98172 A27 2.13316 0.00093 -0.00578 0.00470 -0.00109 2.13207 A28 2.17844 -0.00056 -0.00961 0.00020 -0.00939 2.16905 A29 2.15443 0.00019 0.01409 -0.00469 0.00938 2.16382 A30 2.15205 -0.00003 0.01065 -0.00449 0.00615 2.15820 A31 1.97665 -0.00016 -0.02475 0.00929 -0.01548 1.96117 A32 2.15405 0.00014 0.01539 -0.00611 0.00927 2.16333 A33 2.15515 -0.00003 0.00943 -0.00370 0.00572 2.16087 A34 1.97396 -0.00010 -0.02483 0.00987 -0.01497 1.95899 D1 3.10651 0.00053 -0.01439 0.03877 0.02888 3.13539 D2 0.99228 0.00195 0.02118 0.03237 0.05985 1.05213 D3 -0.95836 0.00269 0.04771 0.04590 0.09873 -0.85963 D4 -0.33313 0.00440 0.30335 0.04134 0.33682 0.00369 D5 -2.44736 0.00581 0.33891 0.03494 0.36779 -2.07957 D6 1.88519 0.00656 0.36545 0.04847 0.40667 2.29186 D7 -0.00494 -0.00052 -0.01956 -0.02023 -0.03894 -0.04388 D8 2.83375 0.00260 0.27611 -0.00048 0.30125 3.13500 D9 -2.84267 -0.00346 -0.31593 -0.01580 -0.35363 3.08689 D10 -0.00398 -0.00035 -0.02026 0.00395 -0.01344 -0.01742 D11 2.17981 -0.00109 -0.00965 -0.03455 -0.03273 2.14708 D12 -0.93738 -0.00048 0.00505 -0.00102 -0.00548 -0.94286 D13 0.02608 -0.00079 -0.00656 -0.03609 -0.02973 -0.00365 D14 -3.09111 -0.00018 0.00814 -0.00256 -0.00248 -3.09359 D15 -2.14069 0.00099 0.00997 -0.01209 0.01481 -2.12588 D16 1.02530 0.00160 0.02467 0.02144 0.04206 1.06736 D17 0.92304 -0.00324 -0.05187 -0.04375 -0.09646 0.82658 D18 -2.18979 -0.00243 -0.03702 -0.06048 -0.09839 -2.28818 D19 3.11610 0.00009 0.01175 -0.01778 -0.00508 3.11102 D20 0.00327 0.00090 0.02659 -0.03452 -0.00701 -0.00374 D21 -1.06953 -0.00184 -0.04187 -0.01813 -0.05912 -1.12865 D22 2.10083 -0.00103 -0.02703 -0.03487 -0.06106 2.03978 D23 -3.02899 -0.00123 0.01497 -0.04283 -0.03264 -3.06163 D24 0.41117 -0.00546 -0.30460 -0.07112 -0.36508 0.04609 D25 -0.99691 -0.00210 0.00245 -0.02558 -0.02955 -1.02646 D26 2.44325 -0.00633 -0.31713 -0.05387 -0.36199 2.08125 D27 0.95506 -0.00058 -0.00893 -0.00267 -0.01383 0.94122 D28 -1.88796 -0.00481 -0.32851 -0.03096 -0.34628 -2.23424 D29 0.90202 0.00237 0.00357 0.06373 0.07260 0.97462 D30 3.06807 0.00076 0.00037 0.05137 0.05361 3.12168 D31 -1.05427 -0.00141 -0.01244 0.03228 0.01847 -1.03580 D32 -0.92030 0.00105 0.01167 -0.00529 0.00600 -0.91430 D33 2.21148 0.00079 0.02240 0.00357 0.02507 2.23655 D34 3.08247 0.00092 -0.01437 0.02117 0.00836 3.09083 D35 -0.06894 0.00067 -0.00364 0.03003 0.02744 -0.04150 D36 1.09260 0.00116 0.01143 -0.01754 -0.00469 1.08791 D37 -2.05881 0.00090 0.02216 -0.00868 0.01439 -2.04442 D38 0.02334 -0.00080 -0.00678 -0.03691 -0.04140 -0.01807 D39 -3.07303 0.00208 0.02497 0.03159 0.07022 -3.00280 D40 0.00259 0.00074 0.02142 0.02242 0.04392 0.04652 D41 3.11454 -0.00006 0.00617 0.03975 0.04608 -3.12257 D42 -3.12884 0.00102 0.01045 0.01328 0.02409 -3.10475 D43 -0.01690 0.00021 -0.00480 0.03061 0.02625 0.00935 D44 3.01284 0.00271 0.10013 0.02735 0.12757 3.14042 D45 -0.11719 0.00251 0.10174 0.01529 0.11711 -0.00007 D46 -0.13989 0.00240 0.11200 0.03743 0.14935 0.00946 D47 3.01327 0.00220 0.11361 0.02537 0.13889 -3.13103 D48 3.12938 -0.00048 -0.00990 0.01056 0.00077 3.13016 D49 -0.00538 -0.00060 -0.00753 0.00017 -0.00725 -0.01263 D50 0.02006 0.00042 0.00653 -0.00815 -0.00173 0.01834 D51 -3.11470 0.00030 0.00891 -0.01854 -0.00974 -3.12445 Item Value Threshold Converged? Maximum Force 0.017367 0.000450 NO RMS Force 0.003384 0.000300 NO Maximum Displacement 0.667076 0.001800 NO RMS Displacement 0.121640 0.001200 NO Predicted change in Energy=-1.322111D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.817577 0.365769 -0.194240 2 6 0 -0.335375 0.217495 -0.192960 3 6 0 -1.250761 2.698928 -0.195740 4 6 0 -2.302025 1.617563 -0.225960 5 1 0 -2.409036 -0.540662 -0.160117 6 1 0 -3.337675 1.910409 -0.237450 7 1 0 -1.641884 3.728544 -0.141666 8 1 0 0.015614 -0.817564 -0.160467 9 16 0 0.282555 1.121643 1.393938 10 8 0 0.998130 0.140651 2.104126 11 8 0 -0.475773 2.527723 1.022034 12 6 0 -0.255641 2.436300 -1.329825 13 6 0 0.268571 1.055526 -1.286529 14 6 0 0.075003 3.370468 -2.215695 15 1 0 0.774107 3.214910 -3.025066 16 1 0 -0.325906 4.373251 -2.205940 17 6 0 1.167034 0.564925 -2.144034 18 1 0 1.611044 1.136822 -2.945030 19 1 0 1.533415 -0.449555 -2.114709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489600 0.000000 3 C 2.401024 2.644892 0.000000 4 C 1.342641 2.414331 1.508450 0.000000 5 H 1.082868 2.208155 3.440612 2.161879 0.000000 6 H 2.167597 3.446990 2.231303 1.076319 2.622231 7 H 3.367773 3.746607 1.102729 2.213398 4.337624 8 H 2.182202 1.093433 3.737735 3.362377 2.440410 9 S 2.739382 1.928100 2.714031 3.090318 3.524629 10 O 3.641616 2.657206 4.109949 4.301348 4.147259 11 O 2.820250 2.614016 1.453579 2.391877 3.814443 12 C 2.831306 2.494377 1.531465 2.465063 3.855856 13 C 2.453746 1.504307 2.489771 2.837015 3.314543 14 C 4.086118 3.768436 2.507755 3.561177 5.068806 15 H 4.779959 4.270395 3.517302 4.455233 5.696021 16 H 4.725667 4.617627 2.774818 3.926726 5.715886 17 C 3.570611 2.486891 3.767698 4.101393 4.236334 18 H 4.462825 3.493937 4.264821 4.789213 5.170177 19 H 3.947417 2.762327 4.620284 4.748784 4.401324 6 7 8 9 10 6 H 0.000000 7 H 2.488071 0.000000 8 H 4.323460 4.838879 0.000000 9 S 4.048413 3.585733 2.499591 0.000000 10 O 5.235860 4.988611 2.647998 1.406684 0.000000 11 O 3.187140 2.038623 3.581999 1.640255 3.006897 12 C 3.311915 2.236803 3.468228 3.071948 4.316707 13 C 3.851805 3.479307 2.200106 2.681319 3.586891 14 C 4.206139 2.716159 4.665522 4.257904 5.472178 15 H 5.136077 3.796687 5.004206 4.914366 5.984134 16 H 4.360195 2.531535 5.589736 4.888998 6.184225 17 C 5.073243 4.680596 2.677981 3.689103 4.272634 18 H 5.693790 5.015717 3.757500 4.537814 5.182855 19 H 5.728966 5.606420 2.501642 4.042762 4.293418 11 12 13 14 15 11 O 0.000000 12 C 2.363907 0.000000 13 C 2.837406 1.477568 0.000000 14 C 3.390643 1.329196 2.501954 0.000000 15 H 4.291089 2.130835 2.817981 1.080753 0.000000 16 H 3.721323 2.127039 3.493711 1.079998 1.795202 17 C 4.071286 2.487767 1.335380 3.011434 2.820111 18 H 4.693293 2.789631 2.135291 2.807228 2.241722 19 H 4.768666 3.484957 2.133304 4.090201 3.851441 16 17 18 19 16 H 0.000000 17 C 4.090971 0.000000 18 H 3.843501 1.079724 0.000000 19 H 5.169609 1.079012 1.792219 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261496 -0.641189 1.767244 2 6 0 -0.496110 0.580776 0.948302 3 6 0 0.776973 -1.396942 -0.261385 4 6 0 0.409760 -1.645090 1.180488 5 1 0 -0.653310 -0.647275 2.776724 6 1 0 0.672159 -2.591858 1.620079 7 1 0 1.258134 -2.246920 -0.773276 8 1 0 -1.051153 1.370170 1.462479 9 16 0 -1.526711 0.003188 -0.575451 10 8 0 -2.689506 0.793848 -0.536406 11 8 0 -0.454837 -1.164541 -0.997268 12 6 0 1.535684 -0.069222 -0.344460 13 6 0 0.789116 1.027163 0.306529 14 6 0 2.714652 0.038972 -0.948687 15 1 0 3.272375 0.961636 -1.023942 16 1 0 3.223024 -0.788285 -1.421550 17 6 0 1.209032 2.293577 0.362267 18 1 0 2.130465 2.643279 -0.078724 19 1 0 0.664761 3.085523 0.853039 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5169787 0.9978300 0.8669241 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 350.0421426477 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\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy Product Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998625 -0.044866 0.026237 -0.006798 Ang= -6.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827424701407E-02 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9998 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 0.004074680 -0.004342715 0.001932784 2 6 -0.003975169 0.003819439 -0.000712984 3 6 0.001217141 -0.001252090 -0.002331392 4 6 0.002137751 0.003859058 0.002339871 5 1 -0.001606785 0.000415590 -0.000176722 6 1 -0.001516647 -0.001170043 0.000181928 7 1 0.000122520 0.000546991 -0.000791496 8 1 0.001153375 -0.004051955 -0.001672061 9 16 -0.008609551 0.023772319 -0.006594348 10 8 0.004572250 -0.012954201 0.005254433 11 8 0.001575053 -0.007979317 0.003080629 12 6 -0.004421457 0.002302055 0.005068094 13 6 0.001544189 -0.005986705 -0.000993512 14 6 0.001219535 0.004229650 -0.003993281 15 1 0.000477755 -0.000655319 -0.000116524 16 1 -0.000651034 0.000540509 0.000282504 17 6 0.003127504 -0.001058915 -0.001279510 18 1 -0.000261168 0.000768641 -0.000014966 19 1 -0.000179942 -0.000802991 0.000536554 ------------------------------------------------------------------- Cartesian Forces: Max 0.023772319 RMS 0.004677103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014012668 RMS 0.002167443 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.42D-02 DEPred=-1.32D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.13D+00 DXNew= 2.4000D+00 3.3760D+00 Trust test= 1.08D+00 RLast= 1.13D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00444 0.00575 0.00911 0.00958 0.01277 Eigenvalues --- 0.01590 0.02379 0.02681 0.02682 0.02682 Eigenvalues --- 0.02829 0.03723 0.04654 0.04858 0.07081 Eigenvalues --- 0.07549 0.07908 0.09940 0.10992 0.12450 Eigenvalues --- 0.13326 0.15962 0.16000 0.16000 0.16002 Eigenvalues --- 0.16042 0.17091 0.18928 0.20063 0.24973 Eigenvalues --- 0.24998 0.26769 0.27143 0.28044 0.28374 Eigenvalues --- 0.29398 0.29901 0.31417 0.31480 0.31548 Eigenvalues --- 0.31700 0.36163 0.37230 0.37230 0.37231 Eigenvalues --- 0.37777 0.52091 0.53932 0.62299 0.70637 Eigenvalues --- 0.87711 RFO step: Lambda=-1.52606244D-03 EMin= 4.43718397D-03 Quartic linear search produced a step of 0.06680. Iteration 1 RMS(Cart)= 0.03385732 RMS(Int)= 0.00075730 Iteration 2 RMS(Cart)= 0.00067962 RMS(Int)= 0.00052536 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00052536 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81494 -0.00269 0.00014 -0.01036 -0.01010 2.80484 R2 2.53722 0.00189 -0.00172 0.00310 0.00205 2.53928 R3 2.04632 0.00052 -0.00040 0.00181 0.00140 2.04773 R4 2.06629 0.00416 -0.00123 0.01235 0.01112 2.07741 R5 3.64358 0.00129 0.00476 -0.00024 0.00449 3.64807 R6 2.84273 0.00055 -0.00079 -0.00082 -0.00166 2.84107 R7 2.85056 -0.00088 -0.00014 -0.00276 -0.00244 2.84812 R8 2.08386 0.00043 0.00006 0.00155 0.00161 2.08546 R9 2.74687 0.00086 0.00198 0.00055 0.00250 2.74936 R10 2.89405 -0.00094 -0.00073 -0.00200 -0.00311 2.89094 R11 2.03395 0.00114 -0.00137 0.00396 0.00259 2.03654 R12 2.65825 0.01401 -0.00018 0.01691 0.01673 2.67498 R13 3.09963 -0.00784 0.00032 -0.01312 -0.01288 3.08675 R14 2.79220 0.00617 -0.00193 0.02031 0.01780 2.81000 R15 2.51182 0.00570 -0.00088 0.01167 0.01079 2.52260 R16 2.52350 0.00270 -0.00030 0.00590 0.00560 2.52910 R17 2.04233 0.00049 -0.00024 0.00125 0.00101 2.04334 R18 2.04090 0.00075 -0.00027 0.00193 0.00167 2.04257 R19 2.04038 0.00031 -0.00029 0.00077 0.00048 2.04086 R20 2.03904 0.00071 -0.00024 0.00184 0.00160 2.04063 A1 2.03963 -0.00078 0.00064 -0.00186 -0.00189 2.03774 A2 2.04894 0.00200 -0.00276 0.01119 0.00701 2.05596 A3 2.19456 -0.00122 0.00485 -0.00947 -0.00605 2.18851 A4 1.99726 -0.00044 0.00169 -0.00440 -0.00254 1.99472 A5 1.84723 -0.00258 -0.00273 -0.01149 -0.01435 1.83288 A6 1.92134 0.00265 0.00504 0.01426 0.01942 1.94075 A7 1.89290 0.00188 -0.00098 0.01373 0.01274 1.90564 A8 2.00433 -0.00161 -0.00061 -0.01048 -0.01167 1.99266 A9 1.78074 0.00001 -0.00315 -0.00149 -0.00433 1.77641 A10 2.00770 0.00027 -0.00100 0.00124 0.00034 2.00804 A11 1.87960 -0.00224 -0.00218 -0.01965 -0.02219 1.85741 A12 1.89133 0.00126 0.00395 0.01063 0.01470 1.90603 A13 1.83174 0.00035 0.00185 0.00325 0.00509 1.83683 A14 2.01186 -0.00101 -0.00289 -0.00683 -0.00995 2.00191 A15 1.82736 0.00127 0.00011 0.01034 0.01095 1.83831 A16 2.00032 0.00064 -0.00094 0.00379 0.00251 2.00283 A17 2.21568 -0.00186 0.00603 -0.01206 -0.00769 2.20799 A18 2.06661 0.00123 -0.00238 0.00846 0.00451 2.07112 A19 1.82506 -0.00581 -0.01155 -0.02622 -0.03729 1.78777 A20 1.63805 0.00196 -0.00123 0.00927 0.00801 1.64606 A21 2.81603 0.00380 0.01254 0.01505 0.02693 2.84296 A22 2.13816 0.00005 -0.00028 -0.00709 -0.00769 2.13047 A23 1.94882 -0.00031 -0.00070 0.00108 0.00012 1.94894 A24 2.13489 -0.00002 -0.00011 -0.00115 -0.00113 2.13376 A25 2.19943 0.00033 0.00081 0.00008 0.00101 2.20045 A26 1.98172 -0.00199 0.00070 -0.00865 -0.00798 1.97374 A27 2.13207 0.00042 -0.00007 0.00248 0.00219 2.13426 A28 2.16905 0.00158 -0.00063 0.00697 0.00612 2.17518 A29 2.16382 -0.00057 0.00063 -0.00360 -0.00298 2.16084 A30 2.15820 -0.00019 0.00041 -0.00116 -0.00075 2.15745 A31 1.96117 0.00076 -0.00103 0.00476 0.00373 1.96490 A32 2.16333 -0.00056 0.00062 -0.00347 -0.00285 2.16048 A33 2.16087 -0.00041 0.00038 -0.00272 -0.00233 2.15853 A34 1.95899 0.00097 -0.00100 0.00618 0.00518 1.96418 D1 3.13539 0.00018 0.00193 -0.00888 -0.00663 3.12876 D2 1.05213 -0.00014 0.00400 -0.01556 -0.01124 1.04089 D3 -0.85963 -0.00003 0.00659 -0.01438 -0.00738 -0.86701 D4 0.00369 0.00003 0.02250 0.00603 0.02838 0.03207 D5 -2.07957 -0.00029 0.02457 -0.00065 0.02377 -2.05580 D6 2.29186 -0.00018 0.02716 0.00054 0.02762 2.31949 D7 -0.04388 -0.00009 -0.00260 0.02987 0.02737 -0.01651 D8 3.13500 -0.00040 0.02012 0.02367 0.04483 -3.10336 D9 3.08689 0.00010 -0.02362 0.01369 -0.01054 3.07635 D10 -0.01742 -0.00021 -0.00090 0.00750 0.00692 -0.01050 D11 2.14708 -0.00121 -0.00219 -0.01742 -0.01792 2.12916 D12 -0.94286 -0.00118 -0.00037 -0.00670 -0.00772 -0.95058 D13 -0.00365 -0.00022 -0.00199 -0.01310 -0.01350 -0.01714 D14 -3.09359 -0.00019 -0.00017 -0.00238 -0.00329 -3.09689 D15 -2.12588 0.00076 0.00099 -0.00654 -0.00358 -2.12946 D16 1.06736 0.00080 0.00281 0.00418 0.00662 1.07399 D17 0.82658 -0.00049 -0.00644 -0.01564 -0.02214 0.80444 D18 -2.28818 -0.00087 -0.00657 -0.04719 -0.05377 -2.34195 D19 3.11102 -0.00007 -0.00034 -0.01789 -0.01810 3.09292 D20 -0.00374 -0.00046 -0.00047 -0.04944 -0.04974 -0.05347 D21 -1.12865 0.00142 -0.00395 -0.00733 -0.01107 -1.13972 D22 2.03978 0.00104 -0.00408 -0.03888 -0.04271 1.99707 D23 -3.06163 -0.00025 -0.00218 -0.02586 -0.02833 -3.08996 D24 0.04609 -0.00004 -0.02439 -0.02070 -0.04460 0.00149 D25 -1.02646 -0.00118 -0.00197 -0.03446 -0.03674 -1.06321 D26 2.08125 -0.00097 -0.02418 -0.02930 -0.05301 2.02824 D27 0.94122 -0.00021 -0.00092 -0.02701 -0.02811 0.91312 D28 -2.23424 0.00000 -0.02313 -0.02185 -0.04438 -2.27862 D29 0.97462 0.00085 0.00485 0.00962 0.01435 0.98898 D30 3.12168 0.00018 0.00358 0.00254 0.00599 3.12767 D31 -1.03580 -0.00020 0.00123 0.00124 0.00237 -1.03343 D32 -0.91430 0.00073 0.00040 0.00095 0.00135 -0.91295 D33 2.23655 0.00087 0.00167 -0.00047 0.00121 2.23776 D34 3.09083 0.00007 0.00056 -0.00465 -0.00401 3.08682 D35 -0.04150 0.00020 0.00183 -0.00607 -0.00415 -0.04565 D36 1.08791 -0.00065 -0.00031 -0.01178 -0.01210 1.07581 D37 -2.04442 -0.00052 0.00096 -0.01320 -0.01224 -2.05666 D38 -0.01807 -0.00033 -0.00277 0.00108 -0.00150 -0.01957 D39 -3.00280 0.00180 0.00469 0.04200 0.04827 -2.95453 D40 0.04652 0.00060 0.00293 0.01973 0.02270 0.06921 D41 -3.12257 0.00097 0.00308 0.05196 0.05512 -3.06744 D42 -3.10475 0.00045 0.00161 0.02120 0.02283 -3.08192 D43 0.00935 0.00083 0.00175 0.05344 0.05526 0.06461 D44 3.14042 -0.00016 0.00852 -0.00150 0.00701 -3.13576 D45 -0.00007 -0.00022 0.00782 -0.00311 0.00471 0.00463 D46 0.00946 0.00000 0.00998 -0.00313 0.00685 0.01631 D47 -3.13103 -0.00006 0.00928 -0.00474 0.00455 -3.12648 D48 3.13016 0.00020 0.00005 0.01788 0.01804 -3.13499 D49 -0.01263 0.00021 -0.00048 0.01888 0.01851 0.00588 D50 0.01834 -0.00017 -0.00012 -0.01687 -0.01710 0.00124 D51 -3.12445 -0.00016 -0.00065 -0.01587 -0.01664 -3.14108 Item Value Threshold Converged? Maximum Force 0.014013 0.000450 NO RMS Force 0.002167 0.000300 NO Maximum Displacement 0.158011 0.001800 NO RMS Displacement 0.033908 0.001200 NO Predicted change in Energy=-8.571027D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.824484 0.370261 -0.192595 2 6 0 -0.348403 0.215926 -0.212144 3 6 0 -1.245925 2.702274 -0.202426 4 6 0 -2.301463 1.626468 -0.198766 5 1 0 -2.425854 -0.529099 -0.131635 6 1 0 -3.337699 1.919064 -0.153834 7 1 0 -1.631378 3.735303 -0.155893 8 1 0 -0.002547 -0.827399 -0.193436 9 16 0 0.269904 1.117853 1.378754 10 8 0 0.962117 0.089656 2.062417 11 8 0 -0.475020 2.526278 1.018831 12 6 0 -0.261818 2.437927 -1.343480 13 6 0 0.271077 1.050433 -1.298485 14 6 0 0.057419 3.373901 -2.240146 15 1 0 0.745162 3.213035 -3.058874 16 1 0 -0.345200 4.376914 -2.227292 17 6 0 1.209005 0.568879 -2.122836 18 1 0 1.674171 1.147912 -2.906861 19 1 0 1.584755 -0.442440 -2.076630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484256 0.000000 3 C 2.402730 2.643400 0.000000 4 C 1.343727 2.409201 1.507161 0.000000 5 H 1.083610 2.208471 3.440787 2.160196 0.000000 6 H 2.165666 3.440925 2.234121 1.077690 2.612557 7 H 3.370778 3.746358 1.103579 2.213151 4.337845 8 H 2.180331 1.099316 3.742280 3.362515 2.442380 9 S 2.722957 1.930475 2.703379 3.059279 3.501548 10 O 3.595687 2.628125 4.102528 4.257429 4.083512 11 O 2.817271 2.620888 1.454901 2.372361 3.803242 12 C 2.835789 2.494935 1.529820 2.475679 3.867151 13 C 2.465157 1.503427 2.496241 2.856424 3.336150 14 C 4.093394 3.774955 2.510397 3.575623 5.083884 15 H 4.785394 4.275794 3.519176 4.469825 5.712061 16 H 4.730913 4.623273 2.777734 3.937872 5.726243 17 C 3.601018 2.490148 3.777040 4.140522 4.287498 18 H 4.495838 3.495840 4.272817 4.834093 5.227279 19 H 3.979067 2.765294 4.627592 4.786381 4.458194 6 7 8 9 10 6 H 0.000000 7 H 2.492039 0.000000 8 H 4.320632 4.844868 0.000000 9 S 4.000695 3.580650 2.515953 0.000000 10 O 5.171742 4.993782 2.619245 1.415537 0.000000 11 O 3.152583 2.044231 3.597217 1.633437 3.015221 12 C 3.338490 2.229180 3.471624 3.071788 4.314224 13 C 3.884328 3.483300 2.195964 2.678088 3.563186 14 C 4.242178 2.706799 4.673707 4.269817 5.487877 15 H 5.175265 3.787876 5.009482 4.930335 6.002516 16 H 4.392642 2.521232 5.598112 4.899326 6.204133 17 C 5.135414 4.686457 2.672085 3.666663 4.219829 18 H 5.769980 5.018871 3.751788 4.509918 5.130366 19 H 5.788298 5.611263 2.492817 4.012857 4.219302 11 12 13 14 15 11 O 0.000000 12 C 2.373557 0.000000 13 C 2.846881 1.486990 0.000000 14 C 3.409236 1.334905 2.516124 0.000000 15 H 4.311399 2.134802 2.828529 1.081287 0.000000 16 H 3.738853 2.132545 3.508270 1.080881 1.798620 17 C 4.066623 2.502810 1.338342 3.034478 2.843041 18 H 4.682944 2.802918 2.136597 2.830798 2.269559 19 H 4.757923 3.499121 2.135399 4.113872 3.877141 16 17 18 19 16 H 0.000000 17 C 4.114316 0.000000 18 H 3.868608 1.079978 0.000000 19 H 5.193611 1.079856 1.796246 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.299933 -0.658212 1.751544 2 6 0 -0.503636 0.573034 0.948080 3 6 0 0.785148 -1.391738 -0.262816 4 6 0 0.363156 -1.665011 1.158021 5 1 0 -0.730722 -0.690164 2.745331 6 1 0 0.568628 -2.634725 1.580930 7 1 0 1.284953 -2.233650 -0.771999 8 1 0 -1.061188 1.365124 1.467911 9 16 0 -1.507587 0.000764 -0.598310 10 8 0 -2.669345 0.805941 -0.522463 11 8 0 -0.436898 -1.159456 -1.017392 12 6 0 1.550319 -0.068048 -0.314846 13 6 0 0.784180 1.034441 0.324442 14 6 0 2.752392 0.038019 -0.885584 15 1 0 3.317234 0.958881 -0.931943 16 1 0 3.268543 -0.789387 -1.351729 17 6 0 1.173325 2.314663 0.351953 18 1 0 2.089675 2.673517 -0.092883 19 1 0 0.604505 3.103415 0.821423 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5151651 1.0052549 0.8650055 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 349.9962829713 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\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy Product Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.002967 0.007581 -0.000247 Ang= -0.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.930289747885E-02 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 0.9997 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 0.001337486 -0.002783451 0.003273797 2 6 -0.001501054 0.001418099 -0.003401592 3 6 -0.000245373 -0.000486585 -0.001814313 4 6 0.000596062 0.002812071 0.000147232 5 1 -0.001194950 0.000352257 -0.000838775 6 1 -0.000852820 -0.000812474 -0.000716201 7 1 0.000131435 0.000283167 -0.000174606 8 1 0.000655251 -0.001554950 -0.000433338 9 16 -0.002433848 0.015006218 -0.002976489 10 8 0.001377589 -0.007217434 0.003581353 11 8 0.002710949 -0.006420588 0.002191881 12 6 -0.000329231 0.001058136 -0.000077275 13 6 0.002026043 -0.000386343 -0.002163816 14 6 -0.000518773 -0.001900818 0.001051552 15 1 0.000167711 -0.000563176 0.000400037 16 1 -0.000404513 -0.000258304 0.000324996 17 6 -0.000697610 0.001263058 0.001150821 18 1 -0.000417825 0.000422788 0.000138336 19 1 -0.000406527 -0.000231670 0.000336398 ------------------------------------------------------------------- Cartesian Forces: Max 0.015006218 RMS 0.002764291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007645843 RMS 0.001216281 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.03D-03 DEPred=-8.57D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 4.0363D+00 6.0607D-01 Trust test= 1.20D+00 RLast= 2.02D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00446 0.00577 0.00889 0.00990 0.01380 Eigenvalues --- 0.01607 0.02367 0.02680 0.02682 0.02682 Eigenvalues --- 0.02842 0.03328 0.04625 0.04839 0.06730 Eigenvalues --- 0.07579 0.07988 0.09785 0.10718 0.12394 Eigenvalues --- 0.13334 0.15263 0.15964 0.15998 0.16001 Eigenvalues --- 0.16006 0.16061 0.18463 0.20147 0.24772 Eigenvalues --- 0.24999 0.26888 0.27296 0.28089 0.29134 Eigenvalues --- 0.29486 0.30607 0.30887 0.31429 0.31551 Eigenvalues --- 0.31672 0.36079 0.37226 0.37230 0.37233 Eigenvalues --- 0.37790 0.53615 0.56823 0.57547 0.73091 Eigenvalues --- 0.81060 RFO step: Lambda=-6.77799330D-04 EMin= 4.45738004D-03 Quartic linear search produced a step of 0.32515. Iteration 1 RMS(Cart)= 0.02184624 RMS(Int)= 0.00057243 Iteration 2 RMS(Cart)= 0.00040731 RMS(Int)= 0.00033905 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00033905 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80484 -0.00015 -0.00328 -0.00085 -0.00419 2.80064 R2 2.53928 0.00103 0.00067 0.00750 0.00847 2.54775 R3 2.04773 0.00032 0.00046 0.00158 0.00203 2.04976 R4 2.07741 0.00167 0.00361 0.00615 0.00976 2.08717 R5 3.64807 0.00247 0.00146 0.00866 0.01003 3.65810 R6 2.84107 -0.00026 -0.00054 -0.00145 -0.00189 2.83918 R7 2.84812 -0.00058 -0.00079 -0.00216 -0.00262 2.84550 R8 2.08546 0.00021 0.00052 0.00084 0.00136 2.08683 R9 2.74936 0.00174 0.00081 0.00638 0.00725 2.75661 R10 2.89094 -0.00141 -0.00101 -0.00731 -0.00862 2.88232 R11 2.03654 0.00057 0.00084 0.00297 0.00381 2.04035 R12 2.67498 0.00765 0.00544 0.01170 0.01714 2.69212 R13 3.08675 -0.00577 -0.00419 -0.01073 -0.01492 3.07183 R14 2.81000 -0.00157 0.00579 -0.00679 -0.00127 2.80873 R15 2.52260 -0.00328 0.00351 -0.00639 -0.00288 2.51972 R16 2.52910 -0.00259 0.00182 -0.00508 -0.00326 2.52584 R17 2.04334 -0.00011 0.00033 -0.00011 0.00021 2.04355 R18 2.04257 -0.00009 0.00054 -0.00001 0.00053 2.04310 R19 2.04086 -0.00005 0.00016 0.00006 0.00022 2.04108 R20 2.04063 0.00009 0.00052 0.00058 0.00109 2.04173 A1 2.03774 -0.00078 -0.00062 -0.00170 -0.00293 2.03481 A2 2.05596 0.00163 0.00228 0.01203 0.01427 2.07023 A3 2.18851 -0.00081 -0.00197 -0.00843 -0.01044 2.17807 A4 1.99472 -0.00030 -0.00083 -0.00067 -0.00119 1.99353 A5 1.83288 -0.00066 -0.00467 -0.01152 -0.01633 1.81654 A6 1.94075 0.00095 0.00631 0.01427 0.02052 1.96127 A7 1.90564 0.00062 0.00414 0.00401 0.00816 1.91379 A8 1.99266 -0.00031 -0.00379 -0.00342 -0.00751 1.98515 A9 1.77641 -0.00033 -0.00141 -0.00424 -0.00538 1.77103 A10 2.00804 -0.00011 0.00011 0.00349 0.00373 2.01177 A11 1.85741 -0.00010 -0.00721 0.00014 -0.00734 1.85007 A12 1.90603 0.00024 0.00478 -0.00509 -0.00036 1.90567 A13 1.83683 0.00028 0.00166 0.00209 0.00374 1.84057 A14 2.00191 -0.00015 -0.00323 -0.00263 -0.00592 1.99599 A15 1.83831 -0.00018 0.00356 0.00261 0.00648 1.84479 A16 2.00283 -0.00019 0.00082 -0.00182 -0.00109 2.00174 A17 2.20799 -0.00092 -0.00250 -0.00827 -0.01083 2.19715 A18 2.07112 0.00112 0.00147 0.00937 0.01075 2.08187 A19 1.78777 -0.00186 -0.01212 -0.01440 -0.02616 1.76161 A20 1.64606 0.00030 0.00260 -0.00274 -0.00022 1.64584 A21 2.84296 0.00150 0.00876 0.01331 0.02109 2.86405 A22 2.13047 0.00056 -0.00250 0.00490 0.00232 2.13279 A23 1.94894 0.00087 0.00004 0.00421 0.00400 1.95294 A24 2.13376 0.00031 -0.00037 0.00157 0.00131 2.13506 A25 2.20045 -0.00119 0.00033 -0.00570 -0.00526 2.19518 A26 1.97374 -0.00072 -0.00260 -0.00150 -0.00399 1.96975 A27 2.13426 0.00100 0.00071 0.00374 0.00426 2.13851 A28 2.17518 -0.00028 0.00199 -0.00227 -0.00048 2.17470 A29 2.16084 -0.00055 -0.00097 -0.00405 -0.00502 2.15582 A30 2.15745 -0.00027 -0.00024 -0.00161 -0.00185 2.15559 A31 1.96490 0.00083 0.00121 0.00566 0.00687 1.97177 A32 2.16048 -0.00044 -0.00093 -0.00307 -0.00401 2.15647 A33 2.15853 -0.00034 -0.00076 -0.00233 -0.00310 2.15543 A34 1.96418 0.00078 0.00169 0.00541 0.00708 1.97126 D1 3.12876 0.00032 -0.00216 0.03077 0.02886 -3.12556 D2 1.04089 0.00017 -0.00365 0.03393 0.03036 1.07126 D3 -0.86701 0.00049 -0.00240 0.03864 0.03647 -0.83054 D4 0.03207 -0.00040 0.00923 -0.01277 -0.00357 0.02850 D5 -2.05580 -0.00055 0.00773 -0.00960 -0.00207 -2.05786 D6 2.31949 -0.00023 0.00898 -0.00489 0.00404 2.32353 D7 -0.01651 -0.00054 0.00890 -0.04269 -0.03367 -0.05018 D8 -3.10336 -0.00080 0.01458 -0.02712 -0.01267 -3.11603 D9 3.07635 0.00031 -0.00343 0.00516 0.00173 3.07808 D10 -0.01050 0.00005 0.00225 0.02072 0.02273 0.01223 D11 2.12916 -0.00080 -0.00583 -0.02134 -0.02562 2.10353 D12 -0.95058 -0.00069 -0.00251 -0.00450 -0.00743 -0.95802 D13 -0.01714 -0.00038 -0.00439 -0.01595 -0.01901 -0.03615 D14 -3.09689 -0.00027 -0.00107 0.00089 -0.00081 -3.09770 D15 -2.12946 -0.00013 -0.00116 -0.01157 -0.01115 -2.14061 D16 1.07399 -0.00002 0.00215 0.00527 0.00704 1.08103 D17 0.80444 -0.00008 -0.00720 -0.01779 -0.02503 0.77942 D18 -2.34195 -0.00018 -0.01748 -0.02470 -0.04225 -2.38420 D19 3.09292 0.00009 -0.00588 -0.00852 -0.01428 3.07864 D20 -0.05347 -0.00001 -0.01617 -0.01542 -0.03151 -0.08498 D21 -1.13972 0.00048 -0.00360 -0.00795 -0.01135 -1.15107 D22 1.99707 0.00038 -0.01389 -0.01485 -0.02858 1.96849 D23 -3.08996 -0.00010 -0.00921 0.02139 0.01217 -3.07779 D24 0.00149 0.00007 -0.01450 0.00657 -0.00803 -0.00654 D25 -1.06321 0.00012 -0.01195 0.02602 0.01396 -1.04925 D26 2.02824 0.00029 -0.01724 0.01120 -0.00624 2.02200 D27 0.91312 -0.00002 -0.00914 0.02672 0.01758 0.93070 D28 -2.27862 0.00015 -0.01443 0.01190 -0.00262 -2.28124 D29 0.98898 0.00042 0.00467 0.00716 0.01158 1.00056 D30 3.12767 0.00039 0.00195 0.01239 0.01409 -3.14142 D31 -1.03343 0.00027 0.00077 0.01167 0.01233 -1.02110 D32 -0.91295 -0.00028 0.00044 -0.01068 -0.01021 -0.92316 D33 2.23776 -0.00015 0.00039 -0.02019 -0.01977 2.21799 D34 3.08682 -0.00022 -0.00130 -0.00867 -0.01001 3.07681 D35 -0.04565 -0.00009 -0.00135 -0.01819 -0.01957 -0.06523 D36 1.07581 -0.00037 -0.00393 -0.01152 -0.01558 1.06023 D37 -2.05666 -0.00024 -0.00398 -0.02103 -0.02514 -2.08181 D38 -0.01957 0.00011 -0.00049 -0.00856 -0.00888 -0.02845 D39 -2.95453 0.00159 0.01569 0.05818 0.07509 -2.87944 D40 0.06921 0.00028 0.00738 0.01013 0.01752 0.08673 D41 -3.06744 0.00038 0.01792 0.01720 0.03515 -3.03230 D42 -3.08192 0.00015 0.00742 0.02013 0.02752 -3.05440 D43 0.06461 0.00026 0.01797 0.02720 0.04515 0.10976 D44 -3.13576 -0.00023 0.00228 0.00417 0.00642 -3.12934 D45 0.00463 -0.00023 0.00153 0.00444 0.00594 0.01058 D46 0.01631 -0.00009 0.00223 -0.00682 -0.00457 0.01175 D47 -3.12648 -0.00010 0.00148 -0.00656 -0.00505 -3.13152 D48 -3.13499 -0.00001 0.00587 0.00043 0.00637 -3.12862 D49 0.00588 0.00018 0.00602 0.01013 0.01622 0.02210 D50 0.00124 -0.00013 -0.00556 -0.00728 -0.01292 -0.01168 D51 -3.14108 0.00006 -0.00541 0.00242 -0.00307 3.13903 Item Value Threshold Converged? Maximum Force 0.007646 0.000450 NO RMS Force 0.001216 0.000300 NO Maximum Displacement 0.083078 0.001800 NO RMS Displacement 0.022068 0.001200 NO Predicted change in Energy=-4.127634D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.826873 0.374854 -0.172077 2 6 0 -0.354250 0.216101 -0.223191 3 6 0 -1.237481 2.705683 -0.202570 4 6 0 -2.298798 1.637550 -0.195548 5 1 0 -2.443390 -0.515233 -0.107328 6 1 0 -3.337945 1.925939 -0.142891 7 1 0 -1.612753 3.743310 -0.158063 8 1 0 -0.011228 -0.833749 -0.217952 9 16 0 0.271874 1.113550 1.373622 10 8 0 0.939502 0.045693 2.039553 11 8 0 -0.469196 2.517220 1.023046 12 6 0 -0.263719 2.437288 -1.345446 13 6 0 0.273984 1.052330 -1.301772 14 6 0 0.040957 3.363434 -2.255020 15 1 0 0.719785 3.190726 -3.078909 16 1 0 -0.366163 4.364979 -2.246518 17 6 0 1.233018 0.584726 -2.106845 18 1 0 1.704032 1.174445 -2.879491 19 1 0 1.612464 -0.425703 -2.057933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482036 0.000000 3 C 2.404387 2.641692 0.000000 4 C 1.348209 2.408848 1.505772 0.000000 5 H 1.084685 2.216479 3.440579 2.159437 0.000000 6 H 2.165654 3.439829 2.241319 1.079707 2.600157 7 H 3.375284 3.745567 1.104301 2.215014 4.339092 8 H 2.181603 1.104481 3.745866 3.367610 2.455423 9 S 2.709169 1.935784 2.701374 3.056997 3.495541 10 O 3.557032 2.612057 4.103890 4.244558 4.045700 11 O 2.803807 2.619440 1.458737 2.367749 3.790905 12 C 2.841458 2.490246 1.525259 2.470505 3.873149 13 C 2.479674 1.502429 2.495264 2.861017 3.356795 14 C 4.093782 3.766991 2.505911 3.562941 5.082187 15 H 4.781660 4.261111 3.512759 4.453983 5.707022 16 H 4.728433 4.615970 2.773118 3.921788 5.719046 17 C 3.626335 2.490674 3.772013 4.151532 4.327119 18 H 4.520700 3.494407 4.261818 4.841556 5.266974 19 H 4.003296 2.765169 4.622784 4.798277 4.501425 6 7 8 9 10 6 H 0.000000 7 H 2.505864 0.000000 8 H 4.323026 4.849530 0.000000 9 S 3.998822 3.579597 2.530855 0.000000 10 O 5.157027 5.001589 2.602620 1.424608 0.000000 11 O 3.152576 2.050862 3.602611 1.625540 3.020954 12 C 3.340431 2.221590 3.469104 3.071234 4.315749 13 C 3.892586 3.479830 2.193925 2.676095 3.552560 14 C 4.236090 2.697460 4.665696 4.275786 5.500741 15 H 5.165758 3.778547 4.991578 4.933591 6.011502 16 H 4.382425 2.510399 5.591765 4.907576 6.223456 17 C 5.152637 4.676838 2.669857 3.649261 4.191578 18 H 5.785780 5.000630 3.749500 4.488180 5.104467 19 H 5.805528 5.602874 2.487651 3.992750 4.179053 11 12 13 14 15 11 O 0.000000 12 C 2.378732 0.000000 13 C 2.846576 1.486318 0.000000 14 C 3.423748 1.333378 2.510814 0.000000 15 H 4.323577 2.130690 2.815970 1.081401 0.000000 16 H 3.756977 2.130356 3.503709 1.081162 1.803061 17 C 4.053182 2.500387 1.336616 3.027241 2.828348 18 H 4.664307 2.796446 2.132873 2.819123 2.252531 19 H 4.741997 3.496344 2.132579 4.106829 3.862360 16 17 18 19 16 H 0.000000 17 C 4.106970 0.000000 18 H 3.855628 1.080095 0.000000 19 H 5.186634 1.080435 1.801060 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.328126 -0.688066 1.731170 2 6 0 -0.504427 0.560276 0.952074 3 6 0 0.794552 -1.383393 -0.278106 4 6 0 0.362320 -1.679899 1.133492 5 1 0 -0.764994 -0.748013 2.722176 6 1 0 0.559651 -2.655282 1.552366 7 1 0 1.305623 -2.212501 -0.798554 8 1 0 -1.061402 1.351726 1.484299 9 16 0 -1.499910 0.002809 -0.611736 10 8 0 -2.667704 0.809689 -0.490447 11 8 0 -0.431268 -1.147437 -1.032827 12 6 0 1.555020 -0.061456 -0.302301 13 6 0 0.780300 1.035388 0.334789 14 6 0 2.769441 0.052832 -0.840833 15 1 0 3.330164 0.977331 -0.858741 16 1 0 3.296827 -0.769615 -1.303818 17 6 0 1.151875 2.319259 0.347012 18 1 0 2.065564 2.680649 -0.101514 19 1 0 0.573174 3.103083 0.813986 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5221161 1.0090708 0.8635848 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 350.1240577065 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\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy Product Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.005147 0.002895 -0.001509 Ang= -0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973821371304E-02 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9997 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 -0.001157586 0.002218840 -0.001736019 2 6 -0.000603923 -0.001268620 -0.001710934 3 6 -0.002120665 -0.000219749 -0.000218003 4 6 0.000613006 -0.001958915 0.002338961 5 1 0.000146505 0.000451798 -0.000087784 6 1 0.000482209 -0.000306577 -0.000883485 7 1 0.000056139 -0.000129928 0.000657464 8 1 -0.000010860 0.000766968 0.000466864 9 16 0.002532149 0.005894599 -0.000993537 10 8 -0.001996837 -0.001180026 0.001681100 11 8 0.001986539 -0.003984056 0.000891115 12 6 0.000333519 -0.000457816 -0.000511567 13 6 -0.000175369 0.000471336 0.000503827 14 6 -0.000086541 -0.000092199 -0.000243333 15 1 0.000122514 0.000008006 0.000118117 16 1 -0.000051110 -0.000220180 -0.000027761 17 6 -0.000096643 -0.000133986 -0.000421851 18 1 0.000070168 0.000043225 0.000113884 19 1 -0.000043214 0.000097279 0.000062944 ------------------------------------------------------------------- Cartesian Forces: Max 0.005894599 RMS 0.001347540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003726124 RMS 0.000613503 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 DE= -4.35D-04 DEPred=-4.13D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 4.0363D+00 5.0553D-01 Trust test= 1.05D+00 RLast= 1.69D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00443 0.00499 0.00980 0.01132 0.01423 Eigenvalues --- 0.01622 0.02229 0.02551 0.02682 0.02687 Eigenvalues --- 0.02696 0.02900 0.04574 0.04889 0.07121 Eigenvalues --- 0.07674 0.08000 0.09578 0.11487 0.12456 Eigenvalues --- 0.13319 0.15449 0.15970 0.15996 0.16001 Eigenvalues --- 0.16003 0.16119 0.18723 0.20197 0.24683 Eigenvalues --- 0.24999 0.27097 0.27390 0.28372 0.29150 Eigenvalues --- 0.29490 0.30717 0.31166 0.31435 0.31567 Eigenvalues --- 0.31668 0.36379 0.37227 0.37231 0.37236 Eigenvalues --- 0.38091 0.52134 0.54224 0.57830 0.72247 Eigenvalues --- 0.83542 RFO step: Lambda=-4.10171277D-04 EMin= 4.42633914D-03 Quartic linear search produced a step of 0.07350. Iteration 1 RMS(Cart)= 0.02811336 RMS(Int)= 0.00032712 Iteration 2 RMS(Cart)= 0.00038331 RMS(Int)= 0.00018142 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00018142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80064 0.00014 -0.00031 -0.00162 -0.00194 2.79870 R2 2.54775 -0.00269 0.00062 -0.00062 0.00017 2.54791 R3 2.04976 -0.00046 0.00015 -0.00013 0.00002 2.04978 R4 2.08717 -0.00073 0.00072 0.00284 0.00355 2.09072 R5 3.65810 0.00200 0.00074 0.00849 0.00926 3.66736 R6 2.83918 -0.00041 -0.00014 -0.00249 -0.00272 2.83646 R7 2.84550 -0.00034 -0.00019 -0.00290 -0.00293 2.84256 R8 2.08683 -0.00011 0.00010 0.00030 0.00040 2.08723 R9 2.75661 0.00084 0.00053 0.00333 0.00382 2.76043 R10 2.88232 0.00051 -0.00063 0.00108 0.00042 2.88274 R11 2.04035 -0.00059 0.00028 0.00047 0.00075 2.04110 R12 2.69212 0.00073 0.00126 0.00911 0.01037 2.70249 R13 3.07183 -0.00373 -0.00110 -0.01295 -0.01407 3.05776 R14 2.80873 -0.00091 -0.00009 0.00220 0.00193 2.81067 R15 2.51972 -0.00011 -0.00021 0.00085 0.00064 2.52036 R16 2.52584 0.00010 -0.00024 0.00022 -0.00002 2.52582 R17 2.04355 -0.00001 0.00002 0.00034 0.00035 2.04391 R18 2.04310 -0.00018 0.00004 0.00007 0.00011 2.04321 R19 2.04108 -0.00003 0.00002 0.00023 0.00024 2.04133 R20 2.04173 -0.00010 0.00008 0.00047 0.00055 2.04227 A1 2.03481 0.00026 -0.00022 0.00052 -0.00006 2.03474 A2 2.07023 0.00001 0.00105 0.00597 0.00673 2.07697 A3 2.17807 -0.00028 -0.00077 -0.00703 -0.00803 2.17004 A4 1.99353 0.00011 -0.00009 -0.00166 -0.00164 1.99189 A5 1.81654 0.00008 -0.00120 0.00232 0.00104 1.81758 A6 1.96127 -0.00015 0.00151 0.00315 0.00462 1.96590 A7 1.91379 -0.00004 0.00060 -0.00034 0.00025 1.91404 A8 1.98515 0.00003 -0.00055 0.00047 -0.00010 1.98504 A9 1.77103 -0.00004 -0.00040 -0.00419 -0.00457 1.76646 A10 2.01177 -0.00003 0.00027 0.00201 0.00232 2.01409 A11 1.85007 0.00024 -0.00054 -0.00750 -0.00807 1.84200 A12 1.90567 -0.00007 -0.00003 0.00244 0.00233 1.90800 A13 1.84057 -0.00013 0.00027 -0.00243 -0.00213 1.83844 A14 1.99599 0.00019 -0.00044 0.00175 0.00129 1.99728 A15 1.84479 -0.00021 0.00048 0.00271 0.00325 1.84804 A16 2.00174 0.00003 -0.00008 0.00070 0.00008 2.00182 A17 2.19715 -0.00017 -0.00080 -0.00417 -0.00566 2.19149 A18 2.08187 0.00017 0.00079 0.00787 0.00797 2.08984 A19 1.76161 0.00114 -0.00192 -0.00964 -0.01152 1.75009 A20 1.64584 -0.00041 -0.00002 0.00020 0.00010 1.64593 A21 2.86405 -0.00088 0.00155 0.00513 0.00626 2.87031 A22 2.13279 0.00077 0.00017 0.00236 0.00232 2.13511 A23 1.95294 -0.00027 0.00029 0.00194 0.00198 1.95492 A24 2.13506 0.00046 0.00010 0.00130 0.00152 2.13658 A25 2.19518 -0.00018 -0.00039 -0.00324 -0.00350 2.19168 A26 1.96975 -0.00019 -0.00029 -0.00549 -0.00609 1.96366 A27 2.13851 0.00021 0.00031 0.00358 0.00404 2.14256 A28 2.17470 -0.00002 -0.00004 0.00197 0.00208 2.17678 A29 2.15582 -0.00003 -0.00037 -0.00231 -0.00268 2.15314 A30 2.15559 -0.00004 -0.00014 -0.00090 -0.00103 2.15456 A31 1.97177 0.00007 0.00051 0.00321 0.00371 1.97548 A32 2.15647 0.00001 -0.00029 -0.00168 -0.00198 2.15449 A33 2.15543 -0.00006 -0.00023 -0.00170 -0.00193 2.15350 A34 1.97126 0.00005 0.00052 0.00340 0.00392 1.97517 D1 -3.12556 -0.00067 0.00212 -0.03318 -0.03102 3.12661 D2 1.07126 -0.00073 0.00223 -0.03338 -0.03111 1.04015 D3 -0.83054 -0.00067 0.00268 -0.03103 -0.02825 -0.85879 D4 0.02850 -0.00020 -0.00026 0.01168 0.01161 0.04011 D5 -2.05786 -0.00026 -0.00015 0.01147 0.01152 -2.04635 D6 2.32353 -0.00020 0.00030 0.01382 0.01437 2.33790 D7 -0.05018 0.00043 -0.00247 0.05120 0.04871 -0.00146 D8 -3.11603 0.00006 -0.00093 -0.01785 -0.01858 -3.13460 D9 3.07808 -0.00007 0.00013 0.00336 0.00369 3.08177 D10 0.01223 -0.00044 0.00167 -0.06569 -0.06360 -0.05137 D11 2.10353 -0.00029 -0.00188 -0.02176 -0.02318 2.08036 D12 -0.95802 0.00036 -0.00055 -0.00812 -0.00872 -0.96674 D13 -0.03615 -0.00044 -0.00140 -0.02097 -0.02196 -0.05812 D14 -3.09770 0.00021 -0.00006 -0.00733 -0.00751 -3.10521 D15 -2.14061 -0.00044 -0.00082 -0.01911 -0.01952 -2.16013 D16 1.08103 0.00021 0.00052 -0.00547 -0.00507 1.07596 D17 0.77942 -0.00002 -0.00184 -0.02255 -0.02440 0.75502 D18 -2.38420 0.00006 -0.00311 -0.01946 -0.02261 -2.40682 D19 3.07864 0.00003 -0.00105 -0.02149 -0.02243 3.05621 D20 -0.08498 0.00011 -0.00232 -0.01840 -0.02065 -0.10563 D21 -1.15107 -0.00003 -0.00083 -0.02422 -0.02493 -1.17600 D22 1.96849 0.00005 -0.00210 -0.02112 -0.02315 1.94535 D23 -3.07779 0.00011 0.00089 -0.02708 -0.02632 -3.10411 D24 -0.00654 0.00044 -0.00059 0.03650 0.03610 0.02956 D25 -1.04925 0.00009 0.00103 -0.03398 -0.03305 -1.08230 D26 2.02200 0.00042 -0.00046 0.02960 0.02937 2.05138 D27 0.93070 -0.00007 0.00129 -0.03350 -0.03229 0.89841 D28 -2.28124 0.00026 -0.00019 0.03009 0.03014 -2.25110 D29 1.00056 -0.00040 0.00085 -0.01108 -0.01032 0.99024 D30 -3.14142 -0.00038 0.00104 -0.01385 -0.01282 3.12895 D31 -1.02110 -0.00033 0.00091 -0.01170 -0.01079 -1.03189 D32 -0.92316 -0.00022 -0.00075 -0.01934 -0.02009 -0.94324 D33 2.21799 -0.00015 -0.00145 -0.01952 -0.02098 2.19701 D34 3.07681 -0.00028 -0.00074 -0.02582 -0.02654 3.05027 D35 -0.06523 -0.00021 -0.00144 -0.02601 -0.02743 -0.09265 D36 1.06023 -0.00009 -0.00115 -0.02551 -0.02670 1.03353 D37 -2.08181 -0.00002 -0.00185 -0.02570 -0.02759 -2.10940 D38 -0.02845 0.00029 -0.00065 0.02090 0.02034 -0.00811 D39 -2.87944 0.00172 0.00552 0.07771 0.08355 -2.79589 D40 0.08673 0.00014 0.00129 0.03955 0.04081 0.12755 D41 -3.03230 0.00006 0.00258 0.03636 0.03897 -2.99333 D42 -3.05440 0.00007 0.00202 0.03975 0.04174 -3.01266 D43 0.10976 -0.00001 0.00332 0.03656 0.03989 0.14965 D44 -3.12934 -0.00018 0.00047 -0.00353 -0.00306 -3.13240 D45 0.01058 -0.00014 0.00044 -0.00253 -0.00210 0.00848 D46 0.01175 -0.00010 -0.00034 -0.00375 -0.00408 0.00767 D47 -3.13152 -0.00007 -0.00037 -0.00275 -0.00311 -3.13464 D48 -3.12862 0.00007 0.00047 0.00179 0.00228 -3.12633 D49 0.02210 -0.00008 0.00119 -0.00058 0.00064 0.02274 D50 -0.01168 0.00016 -0.00095 0.00516 0.00419 -0.00750 D51 3.13903 0.00001 -0.00023 0.00280 0.00255 3.14158 Item Value Threshold Converged? Maximum Force 0.003726 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.081749 0.001800 NO RMS Displacement 0.028111 0.001200 NO Predicted change in Energy=-2.153931D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.829495 0.384824 -0.186826 2 6 0 -0.358856 0.216545 -0.234689 3 6 0 -1.223603 2.710372 -0.192942 4 6 0 -2.291487 1.651329 -0.165911 5 1 0 -2.457760 -0.496773 -0.118727 6 1 0 -3.331485 1.940044 -0.125097 7 1 0 -1.587674 3.751752 -0.138823 8 1 0 -0.024119 -0.837963 -0.235366 9 16 0 0.272117 1.101046 1.373350 10 8 0 0.901106 0.002433 2.038628 11 8 0 -0.443044 2.510212 1.025450 12 6 0 -0.268873 2.434998 -1.350419 13 6 0 0.284229 1.055226 -1.300533 14 6 0 0.010672 3.349840 -2.279780 15 1 0 0.678446 3.168529 -3.111067 16 1 0 -0.407318 4.346996 -2.279149 17 6 0 1.261759 0.597933 -2.089095 18 1 0 1.741554 1.195857 -2.850125 19 1 0 1.647652 -0.410056 -2.034211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481009 0.000000 3 C 2.403189 2.639831 0.000000 4 C 1.348298 2.407986 1.504221 0.000000 5 H 1.084697 2.219835 3.437213 2.155044 0.000000 6 H 2.162983 3.437875 2.245256 1.080102 2.588728 7 H 3.375942 3.743912 1.104513 2.215370 4.336752 8 H 2.181043 1.106362 3.745830 3.367841 2.460208 9 S 2.713650 1.940684 2.698217 3.040427 3.497363 10 O 3.543311 2.607934 4.102100 4.215626 4.023105 11 O 2.812318 2.618386 1.460758 2.360882 3.796075 12 C 2.827137 2.484851 1.525481 2.471470 3.860515 13 C 2.481453 1.500989 2.497965 2.876981 3.365096 14 C 4.069151 3.759853 2.507439 3.557151 5.055664 15 H 4.752890 4.250148 3.513282 4.449308 5.676647 16 H 4.700979 4.608991 2.774369 3.909283 5.686285 17 C 3.635918 2.492123 3.772907 4.175385 4.349202 18 H 4.528060 3.494465 4.259875 4.865992 5.287700 19 H 4.016867 2.767126 4.622927 4.822517 4.531116 6 7 8 9 10 6 H 0.000000 7 H 2.514628 0.000000 8 H 4.320666 4.849692 0.000000 9 S 3.991893 3.573756 2.536825 0.000000 10 O 5.133310 4.999271 2.594871 1.430096 0.000000 11 O 3.161004 2.051129 3.602143 1.618097 3.020302 12 C 3.335564 2.222846 3.466341 3.080749 4.332651 13 C 3.903581 3.482076 2.194043 2.674303 3.555124 14 C 4.219029 2.701841 4.660315 4.297765 5.535943 15 H 5.148275 3.782814 4.981489 4.954753 6.049223 16 H 4.357076 2.515662 5.586384 4.933413 6.263417 17 C 5.172664 4.676474 2.674247 3.636075 4.186024 18 H 5.806490 4.996751 3.753797 4.472804 5.102012 19 H 5.827478 5.601828 2.492743 3.973286 4.161190 11 12 13 14 15 11 O 0.000000 12 C 2.383431 0.000000 13 C 2.838329 1.487341 0.000000 14 C 3.440259 1.333715 2.509784 0.000000 15 H 4.336115 2.129639 2.810603 1.081588 0.000000 16 H 3.780929 2.130127 3.503095 1.081219 1.805479 17 C 4.032810 2.502656 1.336605 3.028956 2.827126 18 H 4.638974 2.797572 2.131856 2.821505 2.256041 19 H 4.718103 3.497853 2.131726 4.108141 3.860731 16 17 18 19 16 H 0.000000 17 C 4.108213 0.000000 18 H 3.856597 1.080223 0.000000 19 H 5.187720 1.080725 1.803743 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.315606 -0.694205 1.725247 2 6 0 -0.497442 0.556637 0.953418 3 6 0 0.793639 -1.378982 -0.293656 4 6 0 0.342480 -1.694944 1.106095 5 1 0 -0.755086 -0.770667 2.713973 6 1 0 0.549815 -2.666805 1.529319 7 1 0 1.301458 -2.203342 -0.825163 8 1 0 -1.055068 1.344585 1.493997 9 16 0 -1.500306 0.005095 -0.613847 10 8 0 -2.681314 0.795153 -0.451975 11 8 0 -0.429414 -1.126285 -1.051350 12 6 0 1.562730 -0.061566 -0.290769 13 6 0 0.778494 1.040316 0.328110 14 6 0 2.793521 0.048907 -0.792511 15 1 0 3.355783 0.972861 -0.791049 16 1 0 3.330418 -0.775447 -1.241082 17 6 0 1.136869 2.327950 0.319263 18 1 0 2.045504 2.689868 -0.139299 19 1 0 0.549784 3.111812 0.776274 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5324966 1.0088795 0.8597817 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 350.1391783915 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\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy Product Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001955 0.000523 -0.000713 Ang= -0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989026283338E-02 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 0.9997 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 -0.001233615 0.002400282 0.003005949 2 6 -0.000031434 -0.002809034 -0.001798955 3 6 -0.002217640 0.000074486 0.001454509 4 6 -0.000512277 -0.002237950 -0.004360959 5 1 0.000623388 -0.000103268 -0.000977951 6 1 0.000897221 0.000251228 0.000761377 7 1 0.000152141 -0.000275810 0.000472166 8 1 -0.000130481 0.001622498 0.000680852 9 16 0.005989865 -0.000201751 -0.000257906 10 8 -0.004252085 0.002546258 0.000331198 11 8 0.001332616 -0.002111382 0.000697122 12 6 0.001312162 -0.000130266 -0.000435985 13 6 -0.001561478 0.001226849 0.000284762 14 6 -0.000296771 -0.000336443 0.000407679 15 1 -0.000096579 0.000208662 0.000021595 16 1 0.000115359 -0.000247337 -0.000178291 17 6 -0.000284873 0.000031485 -0.000122495 18 1 0.000147393 -0.000203092 0.000107294 19 1 0.000047087 0.000294586 -0.000091960 ------------------------------------------------------------------- Cartesian Forces: Max 0.005989865 RMS 0.001562396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003672152 RMS 0.000707509 Search for a local minimum. Step number 9 out of a maximum of 114 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 6 7 8 9 DE= -1.52D-04 DEPred=-2.15D-04 R= 7.06D-01 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 4.0363D+00 5.9898D-01 Trust test= 7.06D-01 RLast= 2.00D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00384 0.00565 0.00978 0.01370 0.01447 Eigenvalues --- 0.01561 0.01935 0.02454 0.02683 0.02685 Eigenvalues --- 0.02693 0.02958 0.04559 0.04876 0.07178 Eigenvalues --- 0.07699 0.08037 0.09443 0.11747 0.12660 Eigenvalues --- 0.13476 0.15946 0.15996 0.16001 0.16002 Eigenvalues --- 0.16054 0.17542 0.19280 0.20303 0.24929 Eigenvalues --- 0.25015 0.27051 0.27652 0.28368 0.29159 Eigenvalues --- 0.29500 0.30604 0.31398 0.31534 0.31638 Eigenvalues --- 0.32270 0.36626 0.37228 0.37233 0.37238 Eigenvalues --- 0.38870 0.49011 0.53967 0.58150 0.71096 Eigenvalues --- 0.89741 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-9.95673729D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.78648 0.21352 Iteration 1 RMS(Cart)= 0.01760362 RMS(Int)= 0.00022988 Iteration 2 RMS(Cart)= 0.00021880 RMS(Int)= 0.00011041 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00011041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79870 0.00024 0.00041 -0.00310 -0.00264 2.79606 R2 2.54791 -0.00185 -0.00004 -0.00055 -0.00057 2.54735 R3 2.04978 -0.00034 0.00000 -0.00006 -0.00006 2.04972 R4 2.09072 -0.00159 -0.00076 0.00244 0.00168 2.09240 R5 3.66736 0.00126 -0.00198 0.00890 0.00697 3.67433 R6 2.83646 -0.00011 0.00058 -0.00007 0.00055 2.83701 R7 2.84256 0.00014 0.00063 -0.00259 -0.00199 2.84057 R8 2.08723 -0.00029 -0.00009 0.00009 0.00000 2.08723 R9 2.76043 0.00085 -0.00082 0.00674 0.00590 2.76633 R10 2.88274 0.00011 -0.00009 -0.00155 -0.00173 2.88101 R11 2.04110 -0.00077 -0.00016 0.00015 0.00000 2.04109 R12 2.70249 -0.00367 -0.00221 0.01027 0.00806 2.71055 R13 3.05776 -0.00182 0.00300 -0.01806 -0.01503 3.04273 R14 2.81067 -0.00110 -0.00041 0.00453 0.00406 2.81473 R15 2.52036 -0.00049 -0.00014 0.00210 0.00197 2.52232 R16 2.52582 -0.00004 0.00000 0.00099 0.00100 2.52682 R17 2.04391 -0.00011 -0.00008 0.00036 0.00029 2.04419 R18 2.04321 -0.00027 -0.00002 -0.00003 -0.00005 2.04315 R19 2.04133 -0.00012 -0.00005 0.00015 0.00010 2.04143 R20 2.04227 -0.00026 -0.00012 0.00039 0.00027 2.04255 A1 2.03474 0.00030 0.00001 0.00032 0.00023 2.03498 A2 2.07697 -0.00074 -0.00144 0.00719 0.00542 2.08239 A3 2.17004 0.00046 0.00172 -0.00565 -0.00427 2.16577 A4 1.99189 0.00010 0.00035 -0.00033 -0.00002 1.99186 A5 1.81758 0.00058 -0.00022 -0.00490 -0.00503 1.81255 A6 1.96590 -0.00059 -0.00099 0.00802 0.00704 1.97294 A7 1.91404 -0.00032 -0.00005 -0.00104 -0.00114 1.91290 A8 1.98504 0.00056 0.00002 0.00079 0.00075 1.98579 A9 1.76646 -0.00039 0.00097 -0.00401 -0.00299 1.76348 A10 2.01409 0.00004 -0.00050 0.00328 0.00278 2.01687 A11 1.84200 0.00089 0.00172 0.00120 0.00287 1.84487 A12 1.90800 -0.00044 -0.00050 -0.00399 -0.00442 1.90358 A13 1.83844 -0.00012 0.00045 -0.00377 -0.00332 1.83512 A14 1.99728 0.00015 -0.00028 0.00235 0.00206 1.99934 A15 1.84804 -0.00047 -0.00069 0.00072 0.00005 1.84809 A16 2.00182 -0.00003 -0.00002 -0.00028 -0.00023 2.00159 A17 2.19149 0.00050 0.00121 -0.00629 -0.00515 2.18635 A18 2.08984 -0.00047 -0.00170 0.00643 0.00465 2.09449 A19 1.75009 0.00213 0.00246 -0.01000 -0.00806 1.74203 A20 1.64593 -0.00035 -0.00002 -0.00147 -0.00168 1.64425 A21 2.87031 -0.00206 -0.00134 0.00074 -0.00116 2.86916 A22 2.13511 0.00049 -0.00050 0.00558 0.00528 2.14039 A23 1.95492 -0.00028 -0.00042 -0.00057 -0.00105 1.95387 A24 2.13658 0.00004 -0.00032 0.00231 0.00198 2.13856 A25 2.19168 0.00024 0.00075 -0.00176 -0.00101 2.19067 A26 1.96366 0.00034 0.00130 -0.00345 -0.00207 1.96158 A27 2.14256 -0.00004 -0.00086 0.00254 0.00161 2.14417 A28 2.17678 -0.00030 -0.00044 0.00071 0.00020 2.17697 A29 2.15314 0.00017 0.00057 -0.00262 -0.00204 2.15110 A30 2.15456 0.00007 0.00022 -0.00096 -0.00074 2.15382 A31 1.97548 -0.00024 -0.00079 0.00358 0.00278 1.97827 A32 2.15449 0.00019 0.00042 -0.00182 -0.00140 2.15309 A33 2.15350 0.00007 0.00041 -0.00213 -0.00172 2.15178 A34 1.97517 -0.00026 -0.00084 0.00398 0.00314 1.97831 D1 3.12661 -0.00007 0.00662 0.00225 0.00893 3.13554 D2 1.04015 -0.00012 0.00664 0.00692 0.01363 1.05378 D3 -0.85879 0.00027 0.00603 0.01087 0.01690 -0.84190 D4 0.04011 -0.00049 -0.00248 -0.03307 -0.03568 0.00443 D5 -2.04635 -0.00054 -0.00246 -0.02840 -0.03097 -2.07732 D6 2.33790 -0.00015 -0.00307 -0.02445 -0.02771 2.31019 D7 -0.00146 -0.00070 -0.01040 -0.00855 -0.01890 -0.02036 D8 -3.13460 0.00038 0.00397 0.01104 0.01490 -3.11971 D9 3.08177 -0.00030 -0.00079 0.02933 0.02842 3.11019 D10 -0.05137 0.00078 0.01358 0.04891 0.06221 0.01084 D11 2.08036 -0.00052 0.00495 -0.03517 -0.03018 2.05017 D12 -0.96674 0.00064 0.00186 -0.00621 -0.00444 -0.97117 D13 -0.05812 -0.00081 0.00469 -0.03137 -0.02664 -0.08475 D14 -3.10521 0.00034 0.00160 -0.00241 -0.00089 -3.10610 D15 -2.16013 -0.00111 0.00417 -0.02969 -0.02542 -2.18555 D16 1.07596 0.00005 0.00108 -0.00073 0.00033 1.07629 D17 0.75502 0.00018 0.00521 -0.01838 -0.01315 0.74187 D18 -2.40682 0.00006 0.00483 -0.02895 -0.02409 -2.43091 D19 3.05621 0.00030 0.00479 -0.01037 -0.00561 3.05059 D20 -0.10563 0.00018 0.00441 -0.02094 -0.01656 -0.12219 D21 -1.17600 -0.00006 0.00532 -0.01365 -0.00841 -1.18441 D22 1.94535 -0.00018 0.00494 -0.02422 -0.01935 1.92599 D23 -3.10411 0.00075 0.00562 0.01130 0.01697 -3.08714 D24 0.02956 -0.00026 -0.00771 -0.00712 -0.01494 0.01462 D25 -1.08230 0.00121 0.00706 0.00922 0.01629 -1.06601 D26 2.05138 0.00020 -0.00627 -0.00919 -0.01562 2.03576 D27 0.89841 0.00091 0.00689 0.00884 0.01576 0.91418 D28 -2.25110 -0.00010 -0.00644 -0.00957 -0.01615 -2.26725 D29 0.99024 -0.00059 0.00220 -0.00828 -0.00608 0.98416 D30 3.12895 -0.00016 0.00274 -0.00579 -0.00311 3.12584 D31 -1.03189 -0.00028 0.00230 -0.00462 -0.00238 -1.03427 D32 -0.94324 -0.00028 0.00429 -0.01580 -0.01151 -0.95476 D33 2.19701 -0.00041 0.00448 -0.02818 -0.02371 2.17331 D34 3.05027 -0.00006 0.00567 -0.01877 -0.01314 3.03714 D35 -0.09265 -0.00019 0.00586 -0.03115 -0.02533 -0.11798 D36 1.03353 0.00031 0.00570 -0.01588 -0.01021 1.02332 D37 -2.10940 0.00018 0.00589 -0.02826 -0.02241 -2.13180 D38 -0.00811 -0.00002 -0.00434 0.00797 0.00363 -0.00448 D39 -2.79589 0.00161 -0.01784 0.12248 0.10462 -2.69127 D40 0.12755 -0.00024 -0.00871 0.02109 0.01237 0.13992 D41 -2.99333 -0.00013 -0.00832 0.03188 0.02353 -2.96980 D42 -3.01266 -0.00011 -0.00891 0.03394 0.02499 -2.98767 D43 0.14965 0.00001 -0.00852 0.04473 0.03616 0.18581 D44 -3.13240 0.00007 0.00065 0.00275 0.00340 -3.12900 D45 0.00848 0.00000 0.00045 0.00137 0.00182 0.01030 D46 0.00767 -0.00008 0.00087 -0.01136 -0.01049 -0.00282 D47 -3.13464 -0.00015 0.00067 -0.01274 -0.01207 3.13647 D48 -3.12633 0.00016 -0.00049 0.01144 0.01095 -3.11538 D49 0.02274 0.00001 -0.00014 0.00656 0.00642 0.02917 D50 -0.00750 0.00003 -0.00089 -0.00049 -0.00138 -0.00888 D51 3.14158 -0.00011 -0.00054 -0.00536 -0.00591 3.13567 Item Value Threshold Converged? Maximum Force 0.003672 0.000450 NO RMS Force 0.000708 0.000300 NO Maximum Displacement 0.057332 0.001800 NO RMS Displacement 0.017618 0.001200 NO Predicted change in Energy=-1.830742D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.829165 0.390699 -0.179039 2 6 0 -0.361097 0.216483 -0.239704 3 6 0 -1.214830 2.712639 -0.188859 4 6 0 -2.286397 1.658720 -0.166364 5 1 0 -2.466678 -0.485875 -0.137888 6 1 0 -3.325682 1.946345 -0.104944 7 1 0 -1.571294 3.756077 -0.124635 8 1 0 -0.030464 -0.840249 -0.242031 9 16 0 0.279093 1.096698 1.371496 10 8 0 0.870767 -0.023876 2.043527 11 8 0 -0.426619 2.502259 1.026628 12 6 0 -0.269223 2.436694 -1.352464 13 6 0 0.286788 1.055771 -1.302574 14 6 0 -0.007355 3.344427 -2.295341 15 1 0 0.652544 3.157300 -3.131809 16 1 0 -0.434470 4.337664 -2.300396 17 6 0 1.276869 0.604633 -2.079838 18 1 0 1.764717 1.208604 -2.830986 19 1 0 1.666315 -0.401869 -2.020112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479613 0.000000 3 C 2.401855 2.638605 0.000000 4 C 1.347998 2.406700 1.503165 0.000000 5 H 1.084665 2.221969 3.435144 2.152347 0.000000 6 H 2.159882 3.435018 2.247208 1.080099 2.579664 7 H 3.375681 3.742531 1.104515 2.216308 4.335440 8 H 2.180487 1.107252 3.745472 3.367462 2.464055 9 S 2.710599 1.944373 2.697736 3.043455 3.510276 10 O 3.521549 2.605457 4.101436 4.205048 4.013796 11 O 2.807037 2.613936 1.463881 2.365071 3.800906 12 C 2.827798 2.485158 1.524564 2.465983 3.852975 13 C 2.486344 1.501282 2.498085 2.876769 3.363739 14 C 4.064755 3.759629 2.508869 3.545164 5.037270 15 H 4.746769 4.247369 3.513654 4.435875 5.653834 16 H 4.692959 4.608249 2.776375 3.893645 5.663289 17 C 3.647773 2.493930 3.772009 4.179635 4.355976 18 H 4.540680 3.495444 4.256837 4.869737 5.294218 19 H 4.029403 2.768141 4.621108 4.827664 4.542186 6 7 8 9 10 6 H 0.000000 7 H 2.520594 0.000000 8 H 4.317680 4.849139 0.000000 9 S 3.987001 3.568562 2.539893 0.000000 10 O 5.109588 4.995261 2.588911 1.434361 0.000000 11 O 3.161339 2.051279 3.597053 1.610144 3.016397 12 C 3.337468 2.223449 3.468202 3.084834 4.345888 13 C 3.908629 3.483053 2.195516 2.674394 3.564135 14 C 4.214709 2.706904 4.661344 4.310456 5.562584 15 H 5.143404 3.787755 4.979731 4.966418 6.078784 16 H 4.347128 2.522805 5.586669 4.949325 6.292562 17 C 5.184966 4.676157 2.678496 3.626209 4.190714 18 H 5.821317 4.994289 3.758080 4.458750 5.106763 19 H 5.839692 5.600308 2.496559 3.958925 4.157996 11 12 13 14 15 11 O 0.000000 12 C 2.385195 0.000000 13 C 2.833100 1.489492 0.000000 14 C 3.452609 1.334755 2.511983 0.000000 15 H 4.345834 2.129553 2.810037 1.081740 0.000000 16 H 3.799719 2.130626 3.505237 1.081190 1.807237 17 C 4.019078 2.505179 1.337134 3.033504 2.830642 18 H 4.621329 2.798418 2.131590 2.826463 2.263811 19 H 4.700739 3.499928 2.131354 4.112378 3.864102 16 17 18 19 16 H 0.000000 17 C 4.112523 0.000000 18 H 3.861213 1.080278 0.000000 19 H 5.191823 1.080871 1.805775 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.322101 -0.703580 1.715398 2 6 0 -0.495339 0.553426 0.954360 3 6 0 0.794604 -1.375094 -0.302261 4 6 0 0.346695 -1.696705 1.096113 5 1 0 -0.737767 -0.781180 2.714246 6 1 0 0.535955 -2.675273 1.512285 7 1 0 1.296845 -2.197087 -0.842663 8 1 0 -1.055041 1.338566 1.498690 9 16 0 -1.498559 0.009899 -0.620034 10 8 0 -2.694559 0.777238 -0.424679 11 8 0 -0.429988 -1.111424 -1.059756 12 6 0 1.567516 -0.061055 -0.287837 13 6 0 0.778959 1.041929 0.328759 14 6 0 2.809293 0.046536 -0.765314 15 1 0 3.372416 0.970029 -0.750648 16 1 0 3.352519 -0.779647 -1.202691 17 6 0 1.127597 2.332612 0.306086 18 1 0 2.030789 2.695887 -0.162183 19 1 0 0.534250 3.115392 0.757170 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5408288 1.0070109 0.8574227 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 350.1291115844 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\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy Product Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001422 0.000413 -0.000840 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101177658955E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9997 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 -0.001661696 0.002056952 -0.001535048 2 6 0.001104309 -0.003245646 -0.001063315 3 6 -0.001955488 0.000378106 0.001639023 4 6 -0.000853182 -0.001816894 -0.000688146 5 1 0.001046580 -0.000432959 0.000603448 6 1 0.000877717 0.000748199 -0.000238948 7 1 0.000118778 -0.000377511 0.000367696 8 1 -0.000191280 0.002081608 0.000654029 9 16 0.008864971 -0.005453340 0.000103618 10 8 -0.005916050 0.005349554 -0.000481262 11 8 -0.000509084 0.000076294 -0.000005987 12 6 0.001890219 -0.000617197 -0.002022650 13 6 -0.001513263 0.002241406 0.000849071 14 6 -0.000489679 -0.001467747 0.001608110 15 1 -0.000249221 0.000341373 0.000035282 16 1 0.000363238 -0.000237578 -0.000143238 17 6 -0.001018266 0.000413087 0.000624351 18 1 0.000069986 -0.000425103 0.000015248 19 1 0.000021413 0.000387396 -0.000321283 ------------------------------------------------------------------- Cartesian Forces: Max 0.008864971 RMS 0.002041024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006845118 RMS 0.001006290 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -2.28D-04 DEPred=-1.83D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 4.0363D+00 5.2944D-01 Trust test= 1.24D+00 RLast= 1.76D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00300 0.00609 0.00980 0.00999 0.01410 Eigenvalues --- 0.01578 0.02190 0.02433 0.02683 0.02687 Eigenvalues --- 0.02711 0.02978 0.04524 0.04873 0.06942 Eigenvalues --- 0.07685 0.08043 0.09292 0.11497 0.12603 Eigenvalues --- 0.13641 0.15979 0.16001 0.16001 0.16001 Eigenvalues --- 0.16053 0.18259 0.19996 0.20351 0.24994 Eigenvalues --- 0.25275 0.27103 0.27962 0.29143 0.29274 Eigenvalues --- 0.29562 0.30881 0.31429 0.31566 0.31673 Eigenvalues --- 0.33847 0.36333 0.37229 0.37233 0.37235 Eigenvalues --- 0.38512 0.52340 0.53920 0.62092 0.70713 Eigenvalues --- 1.02590 RFO step: Lambda=-4.45502566D-04 EMin= 3.00336968D-03 Quartic linear search produced a step of 0.29774. Iteration 1 RMS(Cart)= 0.02529757 RMS(Int)= 0.00144642 Iteration 2 RMS(Cart)= 0.00094233 RMS(Int)= 0.00047121 Iteration 3 RMS(Cart)= 0.00000792 RMS(Int)= 0.00047115 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00047115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79606 0.00065 -0.00079 -0.00133 -0.00206 2.79401 R2 2.54735 -0.00085 -0.00017 -0.00010 -0.00059 2.54676 R3 2.04972 -0.00024 -0.00002 -0.00027 -0.00029 2.04943 R4 2.09240 -0.00205 0.00050 0.00090 0.00140 2.09380 R5 3.67433 0.00058 0.00208 0.00806 0.01073 3.68506 R6 2.83701 -0.00068 0.00016 -0.00135 -0.00128 2.83574 R7 2.84057 0.00009 -0.00059 -0.00310 -0.00403 2.83654 R8 2.08723 -0.00037 0.00000 -0.00059 -0.00058 2.08665 R9 2.76633 -0.00006 0.00176 0.00604 0.00749 2.77382 R10 2.88101 0.00045 -0.00052 -0.00158 -0.00213 2.87888 R11 2.04109 -0.00066 0.00000 -0.00060 -0.00061 2.04049 R12 2.71055 -0.00685 0.00240 0.00709 0.00949 2.72004 R13 3.04273 0.00035 -0.00447 -0.01996 -0.02412 3.01861 R14 2.81473 -0.00199 0.00121 0.00093 0.00204 2.81677 R15 2.52232 -0.00206 0.00059 -0.00136 -0.00078 2.52154 R16 2.52682 -0.00100 0.00030 -0.00137 -0.00108 2.52574 R17 2.04419 -0.00024 0.00009 -0.00009 0.00000 2.04419 R18 2.04315 -0.00036 -0.00002 -0.00057 -0.00058 2.04257 R19 2.04143 -0.00022 0.00003 -0.00026 -0.00023 2.04120 R20 2.04255 -0.00037 0.00008 -0.00013 -0.00004 2.04250 A1 2.03498 0.00039 0.00007 0.00023 0.00038 2.03536 A2 2.08239 -0.00130 0.00161 0.00382 0.00524 2.08762 A3 2.16577 0.00091 -0.00127 -0.00410 -0.00557 2.16020 A4 1.99186 0.00008 -0.00001 0.00034 0.00009 1.99196 A5 1.81255 0.00084 -0.00150 -0.00139 -0.00256 1.80999 A6 1.97294 -0.00097 0.00210 0.00260 0.00468 1.97762 A7 1.91290 -0.00042 -0.00034 -0.00324 -0.00385 1.90905 A8 1.98579 0.00087 0.00022 0.00418 0.00445 1.99025 A9 1.76348 -0.00047 -0.00089 -0.00404 -0.00479 1.75869 A10 2.01687 -0.00006 0.00083 0.00393 0.00466 2.02153 A11 1.84487 0.00104 0.00085 0.00305 0.00388 1.84875 A12 1.90358 -0.00052 -0.00132 -0.00532 -0.00641 1.89717 A13 1.83512 -0.00017 -0.00099 -0.00382 -0.00464 1.83048 A14 1.99934 0.00040 0.00061 0.00316 0.00372 2.00306 A15 1.84809 -0.00066 0.00001 -0.00127 -0.00150 1.84659 A16 2.00159 -0.00025 -0.00007 0.00012 -0.00022 2.00137 A17 2.18635 0.00109 -0.00153 -0.00402 -0.00552 2.18082 A18 2.09449 -0.00085 0.00138 0.00468 0.00609 2.10058 A19 1.74203 0.00304 -0.00240 -0.00308 -0.00918 1.73284 A20 1.64425 -0.00040 -0.00050 -0.00041 -0.00194 1.64231 A21 2.86916 -0.00315 -0.00034 -0.01711 -0.01907 2.85009 A22 2.14039 0.00026 0.00157 0.00572 0.00811 2.14850 A23 1.95387 -0.00005 -0.00031 0.00035 -0.00014 1.95373 A24 2.13856 -0.00011 0.00059 0.00184 0.00245 2.14102 A25 2.19067 0.00016 -0.00030 -0.00232 -0.00259 2.18808 A26 1.96158 0.00078 -0.00062 -0.00207 -0.00290 1.95868 A27 2.14417 -0.00025 0.00048 0.00236 0.00291 2.14708 A28 2.17697 -0.00054 0.00006 -0.00044 -0.00028 2.17669 A29 2.15110 0.00030 -0.00061 -0.00233 -0.00294 2.14815 A30 2.15382 0.00011 -0.00022 -0.00115 -0.00137 2.15245 A31 1.97827 -0.00041 0.00083 0.00348 0.00431 1.98258 A32 2.15309 0.00027 -0.00042 -0.00169 -0.00211 2.15098 A33 2.15178 0.00020 -0.00051 -0.00191 -0.00242 2.14936 A34 1.97831 -0.00047 0.00093 0.00359 0.00453 1.98284 D1 3.13554 -0.00045 0.00266 -0.00609 -0.00346 3.13208 D2 1.05378 -0.00054 0.00406 -0.00141 0.00284 1.05663 D3 -0.84190 -0.00005 0.00503 0.00296 0.00788 -0.83402 D4 0.00443 0.00000 -0.01062 -0.00098 -0.01166 -0.00722 D5 -2.07732 -0.00009 -0.00922 0.00369 -0.00536 -2.08268 D6 2.31019 0.00040 -0.00825 0.00806 -0.00032 2.30987 D7 -0.02036 -0.00007 -0.00563 -0.00081 -0.00633 -0.02669 D8 -3.11971 0.00025 0.00443 -0.02242 -0.01785 -3.13756 D9 3.11019 -0.00056 0.00846 -0.00613 0.00232 3.11251 D10 0.01084 -0.00024 0.01852 -0.02773 -0.00920 0.00164 D11 2.05017 -0.00098 -0.00899 -0.05010 -0.05994 1.99023 D12 -0.97117 0.00082 -0.00132 -0.00391 -0.00517 -0.97635 D13 -0.08475 -0.00134 -0.00793 -0.04802 -0.05660 -0.14136 D14 -3.10610 0.00045 -0.00026 -0.00184 -0.00184 -3.10794 D15 -2.18555 -0.00192 -0.00757 -0.04929 -0.05754 -2.24309 D16 1.07629 -0.00012 0.00010 -0.00310 -0.00277 1.07352 D17 0.74187 0.00016 -0.00392 -0.01326 -0.01712 0.72474 D18 -2.43091 0.00020 -0.00717 -0.01821 -0.02531 -2.45623 D19 3.05059 0.00018 -0.00167 -0.00612 -0.00793 3.04266 D20 -0.12219 0.00022 -0.00493 -0.01107 -0.01612 -0.13831 D21 -1.18441 -0.00020 -0.00250 -0.01049 -0.01336 -1.19777 D22 1.92599 -0.00016 -0.00576 -0.01544 -0.02155 1.90444 D23 -3.08714 0.00022 0.00505 0.00704 0.01211 -3.07504 D24 0.01462 -0.00002 -0.00445 0.02719 0.02275 0.03737 D25 -1.06601 0.00067 0.00485 0.00650 0.01152 -1.05448 D26 2.03576 0.00042 -0.00465 0.02665 0.02217 2.05792 D27 0.91418 0.00020 0.00469 0.00412 0.00879 0.92296 D28 -2.26725 -0.00005 -0.00481 0.02427 0.01943 -2.24782 D29 0.98416 -0.00035 -0.00181 -0.01071 -0.01252 0.97164 D30 3.12584 0.00001 -0.00093 -0.00659 -0.00756 3.11828 D31 -1.03427 0.00006 -0.00071 -0.00549 -0.00633 -1.04060 D32 -0.95476 -0.00029 -0.00343 -0.01442 -0.01791 -0.97267 D33 2.17331 -0.00032 -0.00706 -0.02452 -0.03168 2.14163 D34 3.03714 -0.00008 -0.00391 -0.01778 -0.02177 3.01537 D35 -0.11798 -0.00011 -0.00754 -0.02788 -0.03554 -0.15352 D36 1.02332 0.00035 -0.00304 -0.01398 -0.01711 1.00620 D37 -2.13180 0.00031 -0.00667 -0.02408 -0.03088 -2.16269 D38 -0.00448 -0.00001 0.00108 0.00970 0.01082 0.00634 D39 -2.69127 0.00148 0.03115 0.16692 0.19692 -2.49435 D40 0.13992 -0.00019 0.00368 0.01827 0.02179 0.16171 D41 -2.96980 -0.00024 0.00701 0.02327 0.03008 -2.93971 D42 -2.98767 -0.00015 0.00744 0.02869 0.03596 -2.95171 D43 0.18581 -0.00020 0.01077 0.03369 0.04425 0.23006 D44 -3.12900 0.00007 0.00101 -0.00129 -0.00026 -3.12926 D45 0.01030 0.00013 0.00054 -0.00037 0.00018 0.01047 D46 -0.00282 0.00003 -0.00312 -0.01277 -0.01590 -0.01872 D47 3.13647 0.00008 -0.00359 -0.01185 -0.01546 3.12102 D48 -3.11538 -0.00010 0.00326 0.00482 0.00808 -3.10730 D49 0.02917 0.00004 0.00191 0.00714 0.00906 0.03822 D50 -0.00888 -0.00002 -0.00041 -0.00077 -0.00118 -0.01006 D51 3.13567 0.00011 -0.00176 0.00156 -0.00020 3.13547 Item Value Threshold Converged? Maximum Force 0.006845 0.000450 NO RMS Force 0.001006 0.000300 NO Maximum Displacement 0.123061 0.001800 NO RMS Displacement 0.025503 0.001200 NO Predicted change in Energy=-2.429449D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.825472 0.398801 -0.177633 2 6 0 -0.359946 0.216396 -0.248350 3 6 0 -1.199764 2.715383 -0.179937 4 6 0 -2.275709 1.668936 -0.160248 5 1 0 -2.472560 -0.470734 -0.140851 6 1 0 -3.315250 1.956077 -0.107075 7 1 0 -1.544525 3.761346 -0.100108 8 1 0 -0.034914 -0.842848 -0.250763 9 16 0 0.292880 1.089919 1.368273 10 8 0 0.805646 -0.061435 2.063450 11 8 0 -0.396617 2.490035 1.027844 12 6 0 -0.269856 2.437767 -1.354269 13 6 0 0.292912 1.058393 -1.305062 14 6 0 -0.034897 3.333981 -2.314513 15 1 0 0.615318 3.139936 -3.156967 16 1 0 -0.475916 4.320721 -2.326680 17 6 0 1.295735 0.617681 -2.070910 18 1 0 1.788684 1.230398 -2.811394 19 1 0 1.688072 -0.387609 -2.010138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478526 0.000000 3 C 2.399598 2.637217 0.000000 4 C 1.347687 2.405781 1.501032 0.000000 5 H 1.084512 2.224149 3.431163 2.148794 0.000000 6 H 2.156276 3.432240 2.248807 1.079779 2.569179 7 H 3.375152 3.740571 1.104206 2.217301 4.332829 8 H 2.180169 1.107994 3.744717 3.367256 2.468333 9 S 2.711989 1.950050 2.695751 3.044550 3.515786 10 O 3.486696 2.603884 4.094529 4.175376 3.971537 11 O 2.805006 2.607576 1.467842 2.369969 3.800202 12 C 2.821665 2.483075 1.523436 2.457689 3.844953 13 C 2.488716 1.500607 2.497921 2.877704 3.367707 14 C 4.048172 3.754200 2.509183 3.526255 5.014266 15 H 4.727336 4.237721 3.512475 4.416130 5.627511 16 H 4.671313 4.601998 2.776612 3.868417 5.632271 17 C 3.657094 2.494801 3.768773 4.184612 4.371478 18 H 4.548667 3.494854 4.249773 4.872389 5.308846 19 H 4.039988 2.768230 4.617120 4.833532 4.562017 6 7 8 9 10 6 H 0.000000 7 H 2.528737 0.000000 8 H 4.314538 4.847703 0.000000 9 S 3.993179 3.559314 2.542502 0.000000 10 O 5.075758 4.981761 2.583162 1.439381 0.000000 11 O 3.176723 2.050902 3.588004 1.597380 3.004649 12 C 3.325950 2.224761 3.469202 3.089595 4.368468 13 C 3.906385 3.483396 2.198576 2.673521 3.586611 14 C 4.187137 2.713892 4.658859 4.325062 5.603741 15 H 5.113973 3.794134 4.973067 4.978386 6.126806 16 H 4.310453 2.532281 5.582685 4.968078 6.333951 17 C 5.187402 4.672662 2.686393 3.613406 4.218330 18 H 5.821519 4.986687 3.765726 4.441483 5.138024 19 H 5.843607 5.595688 2.504261 3.942500 4.180811 11 12 13 14 15 11 O 0.000000 12 C 2.386055 0.000000 13 C 2.822676 1.490572 0.000000 14 C 3.466185 1.334344 2.510926 0.000000 15 H 4.354196 2.127509 2.804696 1.081739 0.000000 16 H 3.822372 2.129216 3.503939 1.080881 1.809536 17 C 3.996503 2.505467 1.336564 3.034503 2.829180 18 H 4.593688 2.796165 2.129778 2.827966 2.267717 19 H 4.675050 3.499486 2.129442 4.112359 3.861295 16 17 18 19 16 H 0.000000 17 C 4.112988 0.000000 18 H 3.861794 1.080156 0.000000 19 H 5.191476 1.080847 1.808337 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.325396 -0.702386 1.705918 2 6 0 -0.487732 0.558974 0.951825 3 6 0 0.787103 -1.373248 -0.311595 4 6 0 0.339587 -1.696193 1.084303 5 1 0 -0.736920 -0.785690 2.705856 6 1 0 0.531590 -2.671032 1.507086 7 1 0 1.276096 -2.195907 -0.862402 8 1 0 -1.048170 1.343877 1.497248 9 16 0 -1.495485 0.025139 -0.629993 10 8 0 -2.718559 0.741225 -0.378742 11 8 0 -0.436151 -1.086350 -1.070476 12 6 0 1.573129 -0.068564 -0.282968 13 6 0 0.785836 1.042791 0.322724 14 6 0 2.828530 0.025876 -0.725148 15 1 0 3.396504 0.946101 -0.697757 16 1 0 3.375372 -0.807763 -1.142656 17 6 0 1.132190 2.332954 0.278860 18 1 0 2.032887 2.688293 -0.199906 19 1 0 0.538600 3.119680 0.722643 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5575286 1.0033591 0.8547460 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 350.2218208259 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\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy Product Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000229 0.000058 0.000863 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.105532673374E-01 A.U. after 15 cycles NFock= 14 Conv=0.93D-08 -V/T= 0.9997 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 -0.001498983 0.001410620 -0.002393497 2 6 0.001918478 -0.003813720 0.000060485 3 6 -0.001670472 0.000656439 0.002188491 4 6 -0.001667264 -0.001462837 -0.000474421 5 1 0.001357755 -0.000951329 0.000820439 6 1 0.000769133 0.001327072 0.000323827 7 1 0.000031970 -0.000375601 0.000223625 8 1 -0.000239590 0.002569802 0.000420285 9 16 0.012654659 -0.012951649 0.000032643 10 8 -0.007747822 0.008584113 -0.001141197 11 8 -0.003399704 0.004133082 -0.000473521 12 6 0.002180655 -0.001402819 -0.002457934 13 6 -0.002151019 0.002947219 0.001904757 14 6 -0.000248778 -0.001176109 0.001705420 15 1 -0.000443364 0.000550727 -0.000228534 16 1 0.000627386 0.000032457 -0.000253129 17 6 -0.000973900 0.000127231 0.000399372 18 1 0.000250027 -0.000637190 -0.000131352 19 1 0.000250833 0.000432492 -0.000525760 ------------------------------------------------------------------- Cartesian Forces: Max 0.012951649 RMS 0.003198780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010177650 RMS 0.001471460 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 DE= -4.36D-04 DEPred=-2.43D-04 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 2.55D-01 DXNew= 4.0363D+00 7.6501D-01 Trust test= 1.79D+00 RLast= 2.55D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00060 0.00647 0.00822 0.00984 0.01423 Eigenvalues --- 0.01592 0.02197 0.02448 0.02685 0.02686 Eigenvalues --- 0.02711 0.03011 0.04543 0.04864 0.06722 Eigenvalues --- 0.07698 0.08080 0.09509 0.11323 0.12613 Eigenvalues --- 0.13691 0.15983 0.16000 0.16001 0.16002 Eigenvalues --- 0.16057 0.18403 0.20278 0.20511 0.24982 Eigenvalues --- 0.25415 0.27070 0.27942 0.29179 0.29388 Eigenvalues --- 0.29941 0.30700 0.31428 0.31545 0.31609 Eigenvalues --- 0.33070 0.35781 0.37230 0.37232 0.37238 Eigenvalues --- 0.37691 0.53845 0.58428 0.65542 0.78607 Eigenvalues --- 1.70232 RFO step: Lambda=-7.01152218D-04 EMin= 6.04841143D-04 Quartic linear search produced a step of 1.49386. Iteration 1 RMS(Cart)= 0.05739367 RMS(Int)= 0.03914041 Iteration 2 RMS(Cart)= 0.01569236 RMS(Int)= 0.01733201 Iteration 3 RMS(Cart)= 0.01184210 RMS(Int)= 0.00547478 Iteration 4 RMS(Cart)= 0.00072025 RMS(Int)= 0.00543084 Iteration 5 RMS(Cart)= 0.00001003 RMS(Int)= 0.00543082 Iteration 6 RMS(Cart)= 0.00000045 RMS(Int)= 0.00543082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79401 0.00091 -0.00307 -0.00090 -0.00320 2.79081 R2 2.54676 0.00058 -0.00088 -0.00350 -0.00712 2.53964 R3 2.04943 -0.00002 -0.00043 -0.00085 -0.00128 2.04815 R4 2.09380 -0.00253 0.00209 -0.00093 0.00117 2.09497 R5 3.68506 -0.00044 0.01602 0.01210 0.03533 3.72039 R6 2.83574 -0.00053 -0.00191 -0.00130 -0.00454 2.83119 R7 2.83654 0.00046 -0.00602 -0.00494 -0.01419 2.82235 R8 2.08665 -0.00035 -0.00087 -0.00115 -0.00202 2.08463 R9 2.77382 -0.00095 0.01118 0.00969 0.01715 2.79097 R10 2.87888 0.00133 -0.00319 0.00037 -0.00396 2.87492 R11 2.04049 -0.00037 -0.00090 -0.00166 -0.00257 2.03792 R12 2.72004 -0.01018 0.01417 0.00914 0.02332 2.74335 R13 3.01861 0.00427 -0.03603 -0.03204 -0.06438 2.95423 R14 2.81677 -0.00140 0.00305 0.00135 0.00215 2.81892 R15 2.52154 -0.00129 -0.00116 -0.00136 -0.00252 2.51903 R16 2.52574 -0.00018 -0.00161 -0.00111 -0.00272 2.52302 R17 2.04419 -0.00019 0.00000 -0.00012 -0.00012 2.04407 R18 2.04257 -0.00022 -0.00087 -0.00107 -0.00194 2.04063 R19 2.04120 -0.00016 -0.00034 -0.00039 -0.00073 2.04047 R20 2.04250 -0.00034 -0.00007 -0.00043 -0.00050 2.04201 A1 2.03536 0.00068 0.00057 0.00134 0.00273 2.03809 A2 2.08762 -0.00201 0.00782 0.00449 0.01154 2.09917 A3 2.16020 0.00132 -0.00832 -0.00577 -0.01494 2.14526 A4 1.99196 -0.00005 0.00014 -0.00065 -0.00202 1.98994 A5 1.80999 0.00101 -0.00383 0.00197 0.00038 1.81037 A6 1.97762 -0.00118 0.00700 -0.00116 0.00584 1.98346 A7 1.90905 -0.00048 -0.00575 -0.00732 -0.01631 1.89274 A8 1.99025 0.00114 0.00665 0.00870 0.01501 2.00525 A9 1.75869 -0.00049 -0.00715 -0.00320 -0.00725 1.75144 A10 2.02153 -0.00012 0.00697 0.00530 0.01177 2.03330 A11 1.84875 0.00109 0.00580 0.00775 0.01275 1.86150 A12 1.89717 -0.00051 -0.00958 -0.00748 -0.01428 1.88288 A13 1.83048 -0.00031 -0.00693 -0.00775 -0.01256 1.81792 A14 2.00306 0.00059 0.00556 0.00755 0.01172 2.01478 A15 1.84659 -0.00073 -0.00225 -0.00625 -0.01103 1.83556 A16 2.00137 -0.00043 -0.00032 -0.00032 -0.00346 1.99792 A17 2.18082 0.00173 -0.00825 -0.00589 -0.01284 2.16799 A18 2.10058 -0.00131 0.00910 0.00616 0.01661 2.11719 A19 1.73284 0.00395 -0.01372 -0.00319 -0.06287 1.66997 A20 1.64231 -0.00034 -0.00290 -0.00242 -0.01741 1.62490 A21 2.85009 -0.00483 -0.02849 -0.04926 -0.08906 2.76102 A22 2.14850 -0.00026 0.01212 0.01080 0.03303 2.18153 A23 1.95373 0.00000 -0.00020 -0.00010 -0.00170 1.95204 A24 2.14102 -0.00043 0.00367 0.00334 0.00733 2.14835 A25 2.18808 0.00043 -0.00387 -0.00339 -0.00664 2.18144 A26 1.95868 0.00112 -0.00433 -0.00295 -0.00871 1.94998 A27 2.14708 -0.00057 0.00435 0.00384 0.00875 2.15583 A28 2.17669 -0.00055 -0.00042 -0.00075 -0.00038 2.17631 A29 2.14815 0.00055 -0.00440 -0.00299 -0.00739 2.14077 A30 2.15245 0.00026 -0.00204 -0.00159 -0.00363 2.14882 A31 1.98258 -0.00081 0.00644 0.00458 0.01102 1.99360 A32 2.15098 0.00048 -0.00315 -0.00199 -0.00514 2.14584 A33 2.14936 0.00041 -0.00362 -0.00266 -0.00628 2.14308 A34 1.98284 -0.00089 0.00676 0.00466 0.01142 1.99426 D1 3.13208 -0.00049 -0.00517 -0.01313 -0.01820 3.11388 D2 1.05663 -0.00053 0.00425 -0.00516 0.00236 1.05899 D3 -0.83402 -0.00003 0.01177 -0.00204 0.00824 -0.82577 D4 -0.00722 0.00013 -0.01742 -0.04110 -0.05848 -0.06570 D5 -2.08268 0.00009 -0.00800 -0.03313 -0.03792 -2.12059 D6 2.30987 0.00059 -0.00048 -0.03000 -0.03204 2.27783 D7 -0.02669 0.00016 -0.00946 0.00022 -0.00770 -0.03439 D8 -3.13756 0.00041 -0.02667 0.00165 -0.02352 3.12211 D9 3.11251 -0.00049 0.00347 0.02948 0.03378 -3.13691 D10 0.00164 -0.00024 -0.01374 0.03091 0.01796 0.01960 D11 1.99023 -0.00222 -0.08954 -0.09353 -0.18684 1.80339 D12 -0.97635 0.00106 -0.00773 -0.00342 -0.01309 -0.98943 D13 -0.14136 -0.00249 -0.08456 -0.09016 -0.17654 -0.31790 D14 -3.10794 0.00079 -0.00275 -0.00006 -0.00279 -3.11072 D15 -2.24309 -0.00334 -0.08595 -0.09532 -0.18308 -2.42617 D16 1.07352 -0.00006 -0.00414 -0.00521 -0.00933 1.06419 D17 0.72474 0.00003 -0.02558 -0.00864 -0.03351 0.69123 D18 -2.45623 0.00023 -0.03782 -0.00479 -0.04184 -2.49806 D19 3.04266 -0.00008 -0.01185 -0.00206 -0.01509 3.02757 D20 -0.13831 0.00012 -0.02409 0.00178 -0.02341 -0.16173 D21 -1.19777 -0.00044 -0.01996 -0.00878 -0.03219 -1.22997 D22 1.90444 -0.00024 -0.03219 -0.00494 -0.04052 1.86392 D23 -3.07504 0.00003 0.01809 0.01428 0.03208 -3.04295 D24 0.03737 -0.00015 0.03399 0.01270 0.04684 0.08421 D25 -1.05448 0.00031 0.01721 0.01282 0.03177 -1.02271 D26 2.05792 0.00013 0.03311 0.01123 0.04652 2.10445 D27 0.92296 -0.00022 0.01313 0.00602 0.01873 0.94169 D28 -2.24782 -0.00041 0.02903 0.00444 0.03349 -2.21433 D29 0.97164 -0.00008 -0.01870 -0.01929 -0.04026 0.93139 D30 3.11828 0.00017 -0.01129 -0.01325 -0.02677 3.09151 D31 -1.04060 0.00034 -0.00945 -0.01148 -0.02475 -1.06535 D32 -0.97267 -0.00009 -0.02675 -0.01544 -0.04314 -1.01581 D33 2.14163 -0.00014 -0.04732 -0.02114 -0.06940 2.07223 D34 3.01537 0.00004 -0.03252 -0.02250 -0.05655 2.95882 D35 -0.15352 -0.00002 -0.05309 -0.02820 -0.08281 -0.23633 D36 1.00620 0.00058 -0.02557 -0.01300 -0.04022 0.96598 D37 -2.16269 0.00052 -0.04614 -0.01870 -0.06648 -2.22917 D38 0.00634 -0.00020 0.01617 0.01567 0.03528 0.04162 D39 -2.49435 0.00116 0.29417 0.27373 0.55112 -1.94322 D40 0.16171 -0.00026 0.03255 0.01549 0.04652 0.20823 D41 -2.93971 -0.00047 0.04494 0.01144 0.05472 -2.88500 D42 -2.95171 -0.00018 0.05372 0.02125 0.07311 -2.87859 D43 0.23006 -0.00039 0.06610 0.01720 0.08131 0.31137 D44 -3.12926 0.00027 -0.00039 -0.00840 -0.00886 -3.13812 D45 0.01047 0.00035 0.00027 -0.00748 -0.00728 0.00319 D46 -0.01872 0.00019 -0.02375 -0.01481 -0.03850 -0.05722 D47 3.12102 0.00028 -0.02309 -0.01389 -0.03692 3.08410 D48 -3.10730 -0.00023 0.01207 0.00390 0.01598 -3.09133 D49 0.03822 -0.00007 0.01353 0.00123 0.01477 0.05299 D50 -0.01006 0.00003 -0.00177 0.00820 0.00643 -0.00364 D51 3.13547 0.00019 -0.00031 0.00553 0.00522 3.14068 Item Value Threshold Converged? Maximum Force 0.010178 0.000450 NO RMS Force 0.001471 0.000300 NO Maximum Displacement 0.421235 0.001800 NO RMS Displacement 0.066059 0.001200 NO Predicted change in Energy=-8.337681D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.805767 0.419679 -0.170429 2 6 0 -0.344762 0.223262 -0.259430 3 6 0 -1.163623 2.719074 -0.159532 4 6 0 -2.245300 1.689375 -0.142038 5 1 0 -2.472704 -0.434649 -0.166677 6 1 0 -3.285513 1.970118 -0.095890 7 1 0 -1.481275 3.768712 -0.040080 8 1 0 -0.031180 -0.840048 -0.251784 9 16 0 0.342904 1.087252 1.370478 10 8 0 0.582738 -0.146538 2.096927 11 8 0 -0.315077 2.461764 1.021590 12 6 0 -0.271319 2.438875 -1.359431 13 6 0 0.312100 1.066919 -1.308900 14 6 0 -0.099284 3.306355 -2.356829 15 1 0 0.534540 3.098516 -3.208354 16 1 0 -0.577995 4.273847 -2.386452 17 6 0 1.333396 0.647312 -2.059528 18 1 0 1.829305 1.278186 -2.782003 19 1 0 1.732637 -0.354864 -1.996970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476833 0.000000 3 C 2.387401 2.628610 0.000000 4 C 1.343920 2.403188 1.493523 0.000000 5 H 1.083834 2.229257 3.414632 2.136304 0.000000 6 H 2.144543 3.424364 2.251089 1.078420 2.539404 7 H 3.367240 3.729610 1.103136 2.217605 4.320555 8 H 2.177772 1.108612 3.736080 3.363384 2.476415 9 S 2.727055 1.968746 2.696923 3.057623 3.550587 10 O 3.341626 2.559185 4.043899 4.047388 3.813481 11 O 2.795206 2.579299 1.476918 2.382515 3.802176 12 C 2.800965 2.474740 1.521340 2.437293 3.811285 13 C 2.490059 1.498203 2.495681 2.879117 3.363705 14 C 4.003164 3.736952 2.511142 3.482141 4.942166 15 H 4.677840 4.211462 3.510420 4.372125 5.547843 16 H 4.612243 4.581032 2.778390 3.807466 5.539608 17 C 3.670811 2.497275 3.759958 4.191625 4.386333 18 H 4.557532 3.493252 4.232155 4.872463 5.317990 19 H 4.056658 2.769271 4.605822 4.841866 4.587072 6 7 8 9 10 6 H 0.000000 7 H 2.548202 0.000000 8 H 4.302560 4.836141 0.000000 9 S 4.011869 3.536598 2.546793 0.000000 10 O 4.924637 4.914889 2.524736 1.451719 0.000000 11 O 3.211537 2.048236 3.550217 1.563312 2.960687 12 C 3.301762 2.230055 3.469277 3.107500 4.400021 13 C 3.902561 3.482210 2.207229 2.679632 3.625656 14 C 4.129096 2.736969 4.650647 4.360363 5.676581 15 H 5.055049 3.814529 4.957180 5.004758 6.219221 16 H 4.229007 2.564476 5.568459 5.011682 6.402171 17 C 5.190376 4.663011 2.709657 3.597160 4.297651 18 H 5.818534 4.967977 3.788183 4.414628 5.233329 19 H 5.848203 5.582340 2.528266 3.918005 4.257424 11 12 13 14 15 11 O 0.000000 12 C 2.381533 0.000000 13 C 2.787495 1.491709 0.000000 14 C 3.489071 1.333012 2.506485 0.000000 15 H 4.361161 2.122040 2.790124 1.081677 0.000000 16 H 3.868788 2.125075 3.498253 1.079852 1.815119 17 C 3.937383 2.504984 1.335124 3.035041 2.822477 18 H 4.523998 2.789898 2.125224 2.830848 2.274158 19 H 4.608496 3.496752 2.124343 4.109740 3.850808 16 17 18 19 16 H 0.000000 17 C 4.112426 0.000000 18 H 3.863358 1.079768 0.000000 19 H 5.188032 1.080585 1.814518 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350299 -0.678979 1.678665 2 6 0 -0.470263 0.587113 0.927895 3 6 0 0.750247 -1.377278 -0.321551 4 6 0 0.291502 -1.687996 1.065395 5 1 0 -0.737130 -0.754266 2.688313 6 1 0 0.462425 -2.656241 1.508426 7 1 0 1.194952 -2.210726 -0.891210 8 1 0 -1.031179 1.378514 1.464624 9 16 0 -1.489090 0.082428 -0.679352 10 8 0 -2.750545 0.645008 -0.232445 11 8 0 -0.454617 -1.013697 -1.094467 12 6 0 1.584707 -0.106520 -0.263872 13 6 0 0.813876 1.038445 0.301876 14 6 0 2.868475 -0.062050 -0.620078 15 1 0 3.456112 0.844877 -0.573287 16 1 0 3.411398 -0.923783 -0.978871 17 6 0 1.182233 2.318880 0.216121 18 1 0 2.088437 2.637495 -0.277012 19 1 0 0.598851 3.125100 0.637239 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6026596 0.9964967 0.8525127 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 350.8211417048 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\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy Product Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.001230 0.001214 0.007769 Ang= 0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109664443179E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9997 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 -0.000071194 -0.003780875 -0.005443010 2 6 0.004896932 -0.003797613 0.001544401 3 6 0.000346451 0.001908696 0.002853046 4 6 -0.005034130 0.001585107 0.001215373 5 1 0.002035918 -0.002779796 0.002380081 6 1 0.000014694 0.002975444 0.001026089 7 1 -0.000023094 -0.000080744 -0.000083734 8 1 -0.000076604 0.003211575 -0.000333939 9 16 0.014094158 -0.037650417 -0.005113034 10 8 -0.006612859 0.016769815 0.002001607 11 8 -0.010254697 0.019884747 0.001064768 12 6 0.003008713 -0.002332142 -0.003087884 13 6 -0.003798783 0.003466032 0.003372181 14 6 0.000226365 -0.000094258 0.001680411 15 1 -0.001003912 0.000975617 -0.000999223 16 1 0.001166825 0.000881909 -0.000628583 17 6 -0.000458997 -0.000449098 0.000125941 18 1 0.000709150 -0.001156967 -0.000538764 19 1 0.000835063 0.000462967 -0.001035727 ------------------------------------------------------------------- Cartesian Forces: Max 0.037650417 RMS 0.006897242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017952152 RMS 0.003078643 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -4.13D-04 DEPred=-8.34D-04 R= 4.96D-01 Trust test= 4.96D-01 RLast= 7.05D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00413 0.00636 0.00802 0.00993 0.01471 Eigenvalues --- 0.01629 0.02246 0.02467 0.02684 0.02687 Eigenvalues --- 0.02713 0.03347 0.04462 0.04820 0.06670 Eigenvalues --- 0.07731 0.08142 0.09313 0.11185 0.12680 Eigenvalues --- 0.13707 0.15967 0.15999 0.16001 0.16002 Eigenvalues --- 0.16058 0.18373 0.19888 0.20375 0.24964 Eigenvalues --- 0.25364 0.26973 0.27796 0.29102 0.29235 Eigenvalues --- 0.29982 0.30560 0.31409 0.31497 0.31586 Eigenvalues --- 0.32459 0.35484 0.37229 0.37231 0.37237 Eigenvalues --- 0.37596 0.53843 0.58511 0.65042 0.81489 Eigenvalues --- 1.70561 RFO step: Lambda=-8.78214436D-04 EMin= 4.12784093D-03 Quartic linear search produced a step of -0.30087. Iteration 1 RMS(Cart)= 0.01134946 RMS(Int)= 0.00154757 Iteration 2 RMS(Cart)= 0.00026722 RMS(Int)= 0.00150608 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00150608 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00150608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79081 0.00170 0.00096 0.00128 0.00201 2.79282 R2 2.53964 0.00753 0.00214 -0.00238 0.00047 2.54011 R3 2.04815 0.00095 0.00039 -0.00055 -0.00016 2.04798 R4 2.09497 -0.00310 -0.00035 -0.00113 -0.00148 2.09349 R5 3.72039 -0.00214 -0.01063 0.00456 -0.00799 3.71240 R6 2.83119 0.00036 0.00137 0.00230 0.00406 2.83525 R7 2.82235 0.00237 0.00427 -0.00054 0.00460 2.82695 R8 2.08463 -0.00008 0.00061 -0.00067 -0.00006 2.08457 R9 2.79097 -0.00307 -0.00516 0.00514 0.00098 2.79195 R10 2.87492 0.00401 0.00119 0.00119 0.00268 2.87760 R11 2.03792 0.00080 0.00077 -0.00141 -0.00064 2.03728 R12 2.74335 -0.01434 -0.00702 0.00424 -0.00277 2.74058 R13 2.95423 0.01795 0.01937 -0.01087 0.00748 2.96171 R14 2.81892 0.00174 -0.00065 0.00214 0.00213 2.82105 R15 2.51903 0.00116 0.00076 -0.00110 -0.00034 2.51869 R16 2.52302 0.00200 0.00082 -0.00100 -0.00018 2.52284 R17 2.04407 0.00001 0.00004 -0.00016 -0.00012 2.04395 R18 2.04063 0.00029 0.00058 -0.00064 -0.00005 2.04057 R19 2.04047 0.00001 0.00022 -0.00036 -0.00014 2.04032 R20 2.04201 -0.00018 0.00015 -0.00053 -0.00038 2.04163 A1 2.03809 0.00135 -0.00082 0.00079 -0.00027 2.03782 A2 2.09917 -0.00390 -0.00347 0.00055 -0.00271 2.09645 A3 2.14526 0.00260 0.00449 -0.00153 0.00319 2.14846 A4 1.98994 -0.00073 0.00061 -0.00163 -0.00064 1.98930 A5 1.81037 0.00106 -0.00012 -0.00119 -0.00192 1.80845 A6 1.98346 -0.00143 -0.00176 -0.00356 -0.00533 1.97814 A7 1.89274 -0.00093 0.00491 -0.00831 -0.00252 1.89021 A8 2.00525 0.00187 -0.00452 0.00939 0.00497 2.01022 A9 1.75144 0.00021 0.00218 0.00423 0.00557 1.75700 A10 2.03330 0.00003 -0.00354 0.00427 0.00083 2.03413 A11 1.86150 0.00137 -0.00384 0.01349 0.00989 1.87139 A12 1.88288 -0.00052 0.00430 -0.00913 -0.00555 1.87734 A13 1.81792 -0.00080 0.00378 -0.00622 -0.00299 1.81493 A14 2.01478 0.00085 -0.00353 0.00545 0.00234 2.01712 A15 1.83556 -0.00097 0.00332 -0.00787 -0.00394 1.83162 A16 1.99792 -0.00124 0.00104 0.00003 0.00180 1.99972 A17 2.16799 0.00357 0.00386 -0.00245 0.00101 2.16900 A18 2.11719 -0.00232 -0.00500 0.00268 -0.00272 2.11447 A19 1.66997 0.00552 0.01892 0.00306 0.03451 1.70448 A20 1.62490 -0.00025 0.00524 -0.00336 0.00506 1.62997 A21 2.76102 -0.00808 0.02680 -0.04544 -0.01459 2.74643 A22 2.18153 -0.00197 -0.00994 0.00615 -0.00673 2.17480 A23 1.95204 0.00053 0.00051 -0.00209 -0.00128 1.95075 A24 2.14835 -0.00174 -0.00221 0.00141 -0.00087 2.14748 A25 2.18144 0.00120 0.00200 -0.00011 0.00172 2.18316 A26 1.94998 0.00183 0.00262 -0.00088 0.00209 1.95207 A27 2.15583 -0.00138 -0.00263 0.00136 -0.00141 2.15442 A28 2.17631 -0.00043 0.00011 -0.00072 -0.00082 2.17549 A29 2.14077 0.00118 0.00222 -0.00106 0.00116 2.14193 A30 2.14882 0.00067 0.00109 -0.00080 0.00029 2.14911 A31 1.99360 -0.00185 -0.00332 0.00186 -0.00145 1.99215 A32 2.14584 0.00100 0.00155 -0.00059 0.00096 2.14680 A33 2.14308 0.00092 0.00189 -0.00128 0.00061 2.14369 A34 1.99426 -0.00193 -0.00344 0.00187 -0.00156 1.99270 D1 3.11388 -0.00061 0.00548 -0.01013 -0.00470 3.10918 D2 1.05899 0.00021 -0.00071 0.00150 -0.00012 1.05887 D3 -0.82577 -0.00004 -0.00248 -0.00135 -0.00343 -0.82921 D4 -0.06570 0.00065 0.01759 -0.01562 0.00196 -0.06374 D5 -2.12059 0.00147 0.01141 -0.00399 0.00654 -2.11406 D6 2.27783 0.00123 0.00964 -0.00685 0.00323 2.28106 D7 -0.03439 0.00074 0.00232 -0.00137 0.00057 -0.03383 D8 3.12211 0.00042 0.00708 -0.02123 -0.01450 3.10760 D9 -3.13691 -0.00041 -0.01016 0.00423 -0.00616 3.14012 D10 0.01960 -0.00072 -0.00540 -0.01563 -0.02124 -0.00164 D11 1.80339 -0.00620 0.05622 -0.06861 -0.01132 1.79207 D12 -0.98943 0.00036 0.00394 -0.01875 -0.01440 -1.00383 D13 -0.31790 -0.00548 0.05312 -0.06198 -0.00831 -0.32621 D14 -3.11072 0.00109 0.00084 -0.01213 -0.01139 -3.12211 D15 -2.42617 -0.00732 0.05508 -0.07129 -0.01566 -2.44183 D16 1.06419 -0.00076 0.00281 -0.02144 -0.01874 1.04545 D17 0.69123 -0.00005 0.01008 -0.00709 0.00279 0.69403 D18 -2.49806 0.00039 0.01259 -0.01250 -0.00012 -2.49818 D19 3.02757 -0.00071 0.00454 -0.00348 0.00137 3.02894 D20 -0.16173 -0.00026 0.00704 -0.00888 -0.00154 -0.16327 D21 -1.22997 -0.00087 0.00969 -0.00671 0.00394 -1.22603 D22 1.86392 -0.00043 0.01219 -0.01212 0.00103 1.86495 D23 -3.04295 -0.00079 -0.00965 0.01222 0.00268 -3.04027 D24 0.08421 -0.00042 -0.01409 0.03139 0.01727 0.10148 D25 -1.02271 -0.00082 -0.00956 0.01626 0.00634 -1.01637 D26 2.10445 -0.00045 -0.01400 0.03544 0.02093 2.12538 D27 0.94169 -0.00152 -0.00564 0.00945 0.00393 0.94562 D28 -2.21433 -0.00115 -0.01008 0.02862 0.01851 -2.19582 D29 0.93139 -0.00011 0.01211 -0.04156 -0.02872 0.90267 D30 3.09151 0.00019 0.00806 -0.03311 -0.02435 3.06716 D31 -1.06535 0.00033 0.00745 -0.03354 -0.02493 -1.09028 D32 -1.01581 0.00041 0.01298 -0.01657 -0.00333 -1.01914 D33 2.07223 0.00031 0.02088 -0.03222 -0.01108 2.06115 D34 2.95882 0.00012 0.01701 -0.01877 -0.00134 2.95748 D35 -0.23633 0.00002 0.02492 -0.03442 -0.00908 -0.24542 D36 0.96598 0.00128 0.01210 -0.00890 0.00366 0.96964 D37 -2.22917 0.00118 0.02000 -0.02456 -0.00409 -2.23326 D38 0.04162 0.00060 -0.01061 0.03892 0.02735 0.06897 D39 -1.94322 -0.00554 -0.16582 0.09178 -0.06939 -2.01262 D40 0.20823 -0.00039 -0.01400 0.01510 0.00154 0.20977 D41 -2.88500 -0.00081 -0.01646 0.02051 0.00452 -2.88048 D42 -2.87859 -0.00018 -0.02200 0.03105 0.00958 -2.86901 D43 0.31137 -0.00060 -0.02446 0.03647 0.01256 0.32392 D44 -3.13812 0.00083 0.00267 -0.00094 0.00174 -3.13638 D45 0.00319 0.00089 0.00219 -0.00311 -0.00090 0.00229 D46 -0.05722 0.00068 0.01158 -0.01873 -0.00716 -0.06438 D47 3.08410 0.00075 0.01111 -0.02090 -0.00981 3.07429 D48 -3.09133 -0.00051 -0.00481 0.00744 0.00263 -3.08870 D49 0.05299 -0.00023 -0.00444 0.00473 0.00028 0.05327 D50 -0.00364 0.00005 -0.00193 0.00134 -0.00059 -0.00423 D51 3.14068 0.00033 -0.00157 -0.00137 -0.00294 3.13775 Item Value Threshold Converged? Maximum Force 0.017952 0.000450 NO RMS Force 0.003079 0.000300 NO Maximum Displacement 0.077285 0.001800 NO RMS Displacement 0.011344 0.001200 NO Predicted change in Energy=-5.826763D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.804949 0.418678 -0.176650 2 6 0 -0.343118 0.218809 -0.261949 3 6 0 -1.156582 2.720054 -0.153725 4 6 0 -2.241089 1.689697 -0.143764 5 1 0 -2.471364 -0.435947 -0.172984 6 1 0 -3.280455 1.974312 -0.112564 7 1 0 -1.472383 3.769465 -0.027839 8 1 0 -0.032861 -0.844652 -0.253462 9 16 0 0.336523 1.072744 1.371516 10 8 0 0.571963 -0.135796 2.137825 11 8 0 -0.297538 2.462341 1.020349 12 6 0 -0.268595 2.440907 -1.358860 13 6 0 0.312454 1.066590 -1.311973 14 6 0 -0.106622 3.307475 -2.358494 15 1 0 0.521813 3.101901 -3.214470 16 1 0 -0.590828 4.272211 -2.387620 17 6 0 1.333403 0.648165 -2.063561 18 1 0 1.830798 1.279861 -2.784181 19 1 0 1.733250 -0.353670 -2.002926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477895 0.000000 3 C 2.391075 2.632426 0.000000 4 C 1.344168 2.404116 1.495958 0.000000 5 H 1.083747 2.228464 3.418972 2.138280 0.000000 6 H 2.145046 3.425209 2.251369 1.078082 2.543153 7 H 3.370536 3.733256 1.103104 2.220311 4.324872 8 H 2.177658 1.107827 3.738960 3.363216 2.473826 9 S 2.722227 1.964517 2.696174 3.052996 3.542013 10 O 3.363621 2.592689 4.049068 4.056024 3.832984 11 O 2.807427 2.584531 1.477437 2.393642 3.814398 12 C 2.801324 2.479210 1.522759 2.435469 3.812451 13 C 2.488401 1.500352 2.496708 2.876378 3.362225 14 C 3.998738 3.740493 2.511670 3.475368 4.937780 15 H 4.673527 4.216361 3.511549 4.365453 5.543114 16 H 4.605669 4.583656 2.778409 3.798372 5.532429 17 C 3.669108 2.498174 3.760349 4.188962 4.384728 18 H 4.556261 3.494767 4.232954 4.870322 5.317043 19 H 4.055940 2.769482 4.606349 4.840165 4.586309 6 7 8 9 10 6 H 0.000000 7 H 2.549289 0.000000 8 H 4.302705 4.838719 0.000000 9 S 4.012212 3.535907 2.540356 0.000000 10 O 4.935376 4.911264 2.566426 1.450252 0.000000 11 O 3.227918 2.046345 3.553709 1.567269 2.958902 12 C 3.292760 2.232888 3.474532 3.113357 4.424109 13 C 3.895065 3.484275 2.211907 2.683605 3.662538 14 C 4.110321 2.740564 4.655830 4.370741 5.703812 15 H 5.034929 3.817993 4.964928 5.018275 6.255578 16 H 4.205985 2.568747 5.572094 5.022716 6.423570 17 C 5.181963 4.664667 2.715076 3.601916 4.341201 18 H 5.809020 4.970569 3.793589 4.421038 5.273983 19 H 5.842106 5.583663 2.533936 3.920761 4.306027 11 12 13 14 15 11 O 0.000000 12 C 2.379481 0.000000 13 C 2.785666 1.492837 0.000000 14 C 3.488163 1.332833 2.508465 0.000000 15 H 4.360512 2.122486 2.793889 1.081612 0.000000 16 H 3.869870 2.125054 3.499848 1.079824 1.814187 17 C 3.932137 2.505380 1.335029 3.038517 2.829150 18 H 4.516915 2.790523 2.125618 2.836551 2.284387 19 H 4.603716 3.497408 2.124433 4.112850 3.856993 16 17 18 19 16 H 0.000000 17 C 4.115992 0.000000 18 H 3.869844 1.079692 0.000000 19 H 5.191156 1.080383 1.813367 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340850 -0.667543 1.684330 2 6 0 -0.463303 0.597018 0.929305 3 6 0 0.742992 -1.378101 -0.325056 4 6 0 0.292754 -1.680837 1.069049 5 1 0 -0.725734 -0.736891 2.695054 6 1 0 0.476274 -2.643837 1.517615 7 1 0 1.177836 -2.216078 -0.895621 8 1 0 -1.020951 1.389639 1.466018 9 16 0 -1.495013 0.087032 -0.662805 10 8 0 -2.775164 0.624635 -0.243967 11 8 0 -0.457221 -1.002771 -1.100580 12 6 0 1.587123 -0.111899 -0.270560 13 6 0 0.823512 1.038604 0.296719 14 6 0 2.872360 -0.079620 -0.622081 15 1 0 3.468437 0.821787 -0.576882 16 1 0 3.410166 -0.947573 -0.973423 17 6 0 1.197356 2.316914 0.204705 18 1 0 2.102191 2.630578 -0.293917 19 1 0 0.619402 3.127737 0.623945 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6084550 0.9895068 0.8490699 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 350.5429114070 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\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy Product Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001715 -0.001415 0.000935 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119257559950E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9997 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 0.000330429 -0.003256820 -0.004694876 2 6 0.004117215 -0.003616774 0.002507442 3 6 0.001011191 0.001159181 0.002464088 4 6 -0.003420660 0.002138635 0.001080878 5 1 0.001780800 -0.002540045 0.002009795 6 1 -0.000109091 0.002913754 0.001558200 7 1 -0.000209953 -0.000247052 -0.000437615 8 1 0.000113376 0.003067380 -0.001030370 9 16 0.016598754 -0.032957035 -0.003080805 10 8 -0.008287134 0.015417991 -0.001142380 11 8 -0.012030336 0.017078549 0.000004105 12 6 0.002084191 -0.003166742 -0.002597392 13 6 -0.003534500 0.003566237 0.004652625 14 6 0.000326953 -0.000234602 0.001486133 15 1 -0.000960030 0.000879961 -0.000942776 16 1 0.001283948 0.000977054 -0.000461229 17 6 -0.000464997 -0.000458163 0.000282572 18 1 0.000588492 -0.001053814 -0.000619393 19 1 0.000781352 0.000332303 -0.001039002 ------------------------------------------------------------------- Cartesian Forces: Max 0.032957035 RMS 0.006387355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015907635 RMS 0.002863868 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -9.59D-04 DEPred=-5.83D-04 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 4.0363D+00 3.4656D-01 Trust test= 1.65D+00 RLast= 1.16D-01 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00386 0.00618 0.00866 0.01019 0.01548 Eigenvalues --- 0.01645 0.02298 0.02501 0.02677 0.02685 Eigenvalues --- 0.02699 0.03387 0.04514 0.04845 0.05626 Eigenvalues --- 0.07694 0.08346 0.09221 0.11125 0.12716 Eigenvalues --- 0.13714 0.15959 0.15995 0.16001 0.16002 Eigenvalues --- 0.16067 0.16648 0.18758 0.20217 0.24932 Eigenvalues --- 0.24965 0.26985 0.27132 0.28333 0.29128 Eigenvalues --- 0.29984 0.30325 0.31036 0.31440 0.31578 Eigenvalues --- 0.31884 0.35920 0.37228 0.37232 0.37234 Eigenvalues --- 0.37639 0.53838 0.58218 0.62044 0.74988 Eigenvalues --- 1.03086 RFO step: Lambda=-2.38108008D-03 EMin= 3.85603361D-03 Quartic linear search produced a step of 1.41159. Iteration 1 RMS(Cart)= 0.04734762 RMS(Int)= 0.00339467 Iteration 2 RMS(Cart)= 0.00339149 RMS(Int)= 0.00079353 Iteration 3 RMS(Cart)= 0.00001692 RMS(Int)= 0.00079342 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00079342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79282 0.00106 0.00283 0.00250 0.00510 2.79792 R2 2.54011 0.00687 0.00066 -0.00035 0.00057 2.54068 R3 2.04798 0.00091 -0.00023 -0.00053 -0.00076 2.04722 R4 2.09349 -0.00292 -0.00209 -0.00408 -0.00618 2.08731 R5 3.71240 -0.00346 -0.01128 -0.00191 -0.01365 3.69875 R6 2.83525 -0.00078 0.00573 -0.00397 0.00199 2.83725 R7 2.82695 0.00101 0.00649 -0.00344 0.00352 2.83047 R8 2.08457 -0.00022 -0.00009 -0.00184 -0.00193 2.08264 R9 2.79195 -0.00390 0.00138 0.00375 0.00550 2.79745 R10 2.87760 0.00309 0.00378 0.00134 0.00494 2.88254 R11 2.03728 0.00092 -0.00090 -0.00211 -0.00301 2.03427 R12 2.74058 -0.01480 -0.00391 0.00481 0.00090 2.74148 R13 2.96171 0.01591 0.01055 -0.01035 0.00001 2.96171 R14 2.82105 0.00102 0.00301 -0.00179 0.00115 2.82221 R15 2.51869 0.00107 -0.00048 -0.00210 -0.00258 2.51611 R16 2.52284 0.00184 -0.00025 -0.00188 -0.00213 2.52071 R17 2.04395 0.00002 -0.00017 -0.00044 -0.00062 2.04333 R18 2.04057 0.00031 -0.00008 -0.00099 -0.00107 2.03950 R19 2.04032 0.00007 -0.00020 -0.00067 -0.00087 2.03945 R20 2.04163 -0.00008 -0.00054 -0.00094 -0.00148 2.04015 A1 2.03782 0.00099 -0.00038 0.00022 -0.00063 2.03720 A2 2.09645 -0.00339 -0.00383 -0.00288 -0.00649 2.08997 A3 2.14846 0.00243 0.00451 0.00243 0.00716 2.15561 A4 1.98930 -0.00042 -0.00090 0.00222 0.00152 1.99082 A5 1.80845 0.00077 -0.00271 -0.00726 -0.01043 1.79801 A6 1.97814 -0.00113 -0.00752 -0.00598 -0.01325 1.96489 A7 1.89021 -0.00039 -0.00356 -0.00529 -0.00839 1.88182 A8 2.01022 0.00140 0.00701 0.00793 0.01474 2.02496 A9 1.75700 -0.00022 0.00786 0.00693 0.01430 1.77130 A10 2.03413 -0.00025 0.00117 0.00488 0.00598 2.04011 A11 1.87139 0.00086 0.01396 0.01353 0.02702 1.89841 A12 1.87734 -0.00034 -0.00783 -0.00953 -0.01719 1.86014 A13 1.81493 -0.00064 -0.00422 -0.00782 -0.01193 1.80300 A14 2.01712 0.00104 0.00330 0.00767 0.01102 2.02815 A15 1.83162 -0.00073 -0.00557 -0.00916 -0.01450 1.81711 A16 1.99972 -0.00084 0.00254 0.00230 0.00488 2.00460 A17 2.16900 0.00327 0.00143 0.00023 0.00144 2.17044 A18 2.11447 -0.00243 -0.00384 -0.00252 -0.00658 2.10789 A19 1.70448 0.00423 0.04871 0.01775 0.07125 1.77573 A20 1.62997 0.00020 0.00715 0.00347 0.01059 1.64056 A21 2.74643 -0.00784 -0.02060 -0.10263 -0.12561 2.62082 A22 2.17480 -0.00204 -0.00950 -0.00077 -0.01284 2.16197 A23 1.95075 0.00043 -0.00181 -0.00045 -0.00272 1.94803 A24 2.14748 -0.00137 -0.00123 0.00131 0.00027 2.14775 A25 2.18316 0.00093 0.00243 -0.00105 0.00153 2.18470 A26 1.95207 0.00195 0.00296 0.00291 0.00604 1.95811 A27 2.15442 -0.00146 -0.00199 -0.00020 -0.00226 2.15216 A28 2.17549 -0.00047 -0.00116 -0.00263 -0.00391 2.17158 A29 2.14193 0.00108 0.00164 -0.00064 0.00099 2.14292 A30 2.14911 0.00064 0.00041 -0.00066 -0.00026 2.14885 A31 1.99215 -0.00172 -0.00205 0.00132 -0.00073 1.99141 A32 2.14680 0.00086 0.00135 -0.00059 0.00076 2.14756 A33 2.14369 0.00093 0.00086 -0.00069 0.00017 2.14386 A34 1.99270 -0.00179 -0.00221 0.00127 -0.00094 1.99176 D1 3.10918 -0.00019 -0.00664 -0.00756 -0.01424 3.09494 D2 1.05887 0.00001 -0.00017 0.00224 0.00156 1.06043 D3 -0.82921 0.00031 -0.00485 0.00046 -0.00429 -0.83350 D4 -0.06374 0.00080 0.00276 -0.01541 -0.01258 -0.07633 D5 -2.11406 0.00100 0.00923 -0.00561 0.00322 -2.11084 D6 2.28106 0.00129 0.00455 -0.00739 -0.00263 2.27842 D7 -0.03383 0.00071 0.00080 -0.00357 -0.00272 -0.03654 D8 3.10760 0.00039 -0.02047 -0.00637 -0.02669 3.08092 D9 3.14012 -0.00019 -0.00870 0.00464 -0.00417 3.13595 D10 -0.00164 -0.00051 -0.02998 0.00184 -0.02814 -0.02978 D11 1.79207 -0.00573 -0.01598 -0.12816 -0.14212 1.64995 D12 -1.00383 0.00085 -0.02033 -0.02199 -0.04292 -1.04675 D13 -0.32621 -0.00547 -0.01173 -0.12429 -0.13443 -0.46064 D14 -3.12211 0.00111 -0.01608 -0.01811 -0.03523 3.12585 D15 -2.44183 -0.00678 -0.02211 -0.13453 -0.15479 -2.59662 D16 1.04545 -0.00020 -0.02646 -0.02835 -0.05559 0.98986 D17 0.69403 -0.00041 0.00395 -0.00294 0.00106 0.69509 D18 -2.49818 0.00018 -0.00017 -0.00135 -0.00162 -2.49980 D19 3.02894 -0.00079 0.00194 0.00238 0.00463 3.03357 D20 -0.16327 -0.00020 -0.00218 0.00398 0.00195 -0.16132 D21 -1.22603 -0.00077 0.00557 0.00386 0.01033 -1.21569 D22 1.86495 -0.00018 0.00145 0.00546 0.00765 1.87260 D23 -3.04027 -0.00079 0.00379 0.01289 0.01698 -3.02329 D24 0.10148 -0.00049 0.02438 0.01560 0.04000 0.14148 D25 -1.01637 -0.00114 0.00895 0.01544 0.02489 -0.99148 D26 2.12538 -0.00083 0.02954 0.01815 0.04792 2.17330 D27 0.94562 -0.00173 0.00554 0.00686 0.01257 0.95819 D28 -2.19582 -0.00142 0.02613 0.00956 0.03560 -2.16021 D29 0.90267 0.00098 -0.04054 -0.04491 -0.08487 0.81779 D30 3.06716 0.00078 -0.03437 -0.03656 -0.07058 2.99658 D31 -1.09028 0.00133 -0.03519 -0.03575 -0.07008 -1.16036 D32 -1.01914 0.00060 -0.00470 -0.00893 -0.01361 -1.03274 D33 2.06115 0.00058 -0.01564 -0.01216 -0.02763 2.03351 D34 2.95748 0.00037 -0.00188 -0.01349 -0.01536 2.94212 D35 -0.24542 0.00035 -0.01282 -0.01672 -0.02939 -0.27481 D36 0.96964 0.00109 0.00516 -0.00195 0.00300 0.97264 D37 -2.23326 0.00107 -0.00578 -0.00518 -0.01102 -2.24429 D38 0.06897 -0.00042 0.03861 0.04365 0.08186 0.15083 D39 -2.01262 -0.00239 -0.09795 0.12639 0.03190 -1.98072 D40 0.20977 -0.00024 0.00218 0.00734 0.00972 0.21949 D41 -2.88048 -0.00080 0.00638 0.00563 0.01237 -2.86811 D42 -2.86901 -0.00012 0.01352 0.01055 0.02416 -2.84486 D43 0.32392 -0.00068 0.01772 0.00884 0.02682 0.35074 D44 -3.13638 0.00075 0.00246 -0.01073 -0.00831 3.13850 D45 0.00229 0.00104 -0.00127 -0.00132 -0.00263 -0.00034 D46 -0.06438 0.00069 -0.01011 -0.01436 -0.02442 -0.08880 D47 3.07429 0.00098 -0.01384 -0.00495 -0.01875 3.05554 D48 -3.08870 -0.00068 0.00371 -0.00118 0.00260 -3.08610 D49 0.05327 -0.00025 0.00040 0.00579 0.00627 0.05954 D50 -0.00423 0.00004 -0.00083 0.00079 -0.00012 -0.00435 D51 3.13775 0.00048 -0.00414 0.00777 0.00355 3.14129 Item Value Threshold Converged? Maximum Force 0.015908 0.000450 NO RMS Force 0.002864 0.000300 NO Maximum Displacement 0.305810 0.001800 NO RMS Displacement 0.047369 0.001200 NO Predicted change in Energy=-1.850368D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.786498 0.413868 -0.185743 2 6 0 -0.322853 0.208178 -0.272891 3 6 0 -1.130476 2.718454 -0.136265 4 6 0 -2.216471 1.686924 -0.140514 5 1 0 -2.450728 -0.441946 -0.189512 6 1 0 -3.252770 1.978151 -0.130437 7 1 0 -1.438304 3.765667 0.015987 8 1 0 -0.015572 -0.852706 -0.260540 9 16 0 0.338211 1.042439 1.369670 10 8 0 0.410136 -0.093326 2.269378 11 8 0 -0.230459 2.457875 1.009812 12 6 0 -0.263287 2.442488 -1.360435 13 6 0 0.318516 1.067515 -1.323799 14 6 0 -0.133185 3.303804 -2.367416 15 1 0 0.485050 3.104716 -3.231898 16 1 0 -0.631447 4.260821 -2.392938 17 6 0 1.334200 0.657985 -2.085353 18 1 0 1.824596 1.295492 -2.804962 19 1 0 1.735161 -0.343253 -2.037473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480594 0.000000 3 C 2.396650 2.640532 0.000000 4 C 1.344468 2.406242 1.497818 0.000000 5 H 1.083343 2.226536 3.425497 2.142279 0.000000 6 H 2.144759 3.426005 2.247713 1.076489 2.550221 7 H 3.375869 3.739440 1.102086 2.225132 4.332578 8 H 2.178528 1.104558 3.743213 3.362749 2.470577 9 S 2.707176 1.957295 2.689592 3.036843 3.523156 10 O 3.333176 2.662951 4.008330 3.984461 3.788432 11 O 2.833474 2.591331 1.480346 2.421127 3.844077 12 C 2.795598 2.485647 1.525373 2.423636 3.804722 13 C 2.480627 1.501407 2.497081 2.865308 3.351685 14 C 3.980561 3.742447 2.513017 3.451590 4.913747 15 H 4.656141 4.218811 3.513127 4.343387 5.518488 16 H 4.583110 4.584075 2.778578 3.769704 5.502807 17 C 3.661539 2.496632 3.757539 4.177126 4.373756 18 H 4.547260 3.493591 4.228382 4.856205 5.304495 19 H 4.050212 2.766451 4.604402 4.830680 4.576720 6 7 8 9 10 6 H 0.000000 7 H 2.551262 0.000000 8 H 4.302340 4.840455 0.000000 9 S 4.002626 3.521992 2.524742 0.000000 10 O 4.844276 4.835941 2.675513 1.450728 0.000000 11 O 3.265679 2.038847 3.552452 1.567272 2.916418 12 C 3.265809 2.241875 3.482733 3.126565 4.478771 13 C 3.873945 3.487329 2.220222 2.693658 3.777151 14 C 4.061187 2.756313 4.661473 4.393381 5.773694 15 H 4.985930 3.832089 4.974010 5.044698 6.363735 16 H 4.147388 2.588265 5.574458 5.045338 6.463798 17 C 5.157987 4.664772 2.726539 3.616211 4.514647 18 H 5.779165 4.970516 3.804610 4.438573 5.447793 19 H 5.822813 5.583082 2.545997 3.934493 4.512995 11 12 13 14 15 11 O 0.000000 12 C 2.370524 0.000000 13 C 2.771320 1.493448 0.000000 14 C 3.482919 1.331466 2.508815 0.000000 15 H 4.349996 2.121540 2.796205 1.081286 0.000000 16 H 3.871707 2.123191 3.498955 1.079259 1.813008 17 C 3.907404 2.502383 1.333902 3.038608 2.832334 18 H 4.486300 2.785950 2.124640 2.838603 2.291277 19 H 4.582132 3.494643 2.122847 4.111034 3.857191 16 17 18 19 16 H 0.000000 17 C 4.115678 0.000000 18 H 3.872349 1.079232 0.000000 19 H 5.188900 1.079601 1.811774 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353171 -0.590283 1.692728 2 6 0 -0.430917 0.664089 0.909998 3 6 0 0.683137 -1.393736 -0.313378 4 6 0 0.233677 -1.641237 1.093813 5 1 0 -0.734842 -0.615927 2.706287 6 1 0 0.403775 -2.593084 1.566976 7 1 0 1.063259 -2.262282 -0.875274 8 1 0 -0.961900 1.484286 1.425152 9 16 0 -1.496392 0.146244 -0.648078 10 8 0 -2.832389 0.530146 -0.232936 11 8 0 -0.480843 -0.952560 -1.114589 12 6 0 1.591324 -0.168919 -0.271136 13 6 0 0.878081 1.026385 0.270084 14 6 0 2.882165 -0.210399 -0.594881 15 1 0 3.521270 0.661318 -0.566000 16 1 0 3.382165 -1.113141 -0.910882 17 6 0 1.310978 2.282154 0.147872 18 1 0 2.228892 2.541739 -0.356896 19 1 0 0.773875 3.128183 0.549488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6429776 0.9720388 0.8435920 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 350.3318716807 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\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy Product Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 0.010783 -0.001368 0.013567 Ang= 1.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.147499502914E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001280788 -0.003187764 -0.004446976 2 6 0.001274146 -0.002813815 0.006192344 3 6 0.003204134 -0.000093362 0.000874889 4 6 -0.001232387 0.002756528 0.002329067 5 1 0.001089996 -0.002194724 0.001754808 6 1 -0.001075281 0.002841377 0.002457605 7 1 -0.000760580 -0.000076571 -0.001406559 8 1 0.000479951 0.002041039 -0.002642083 9 16 0.023450150 -0.030600011 0.000855997 10 8 -0.010433177 0.013439808 -0.006777408 11 8 -0.018268011 0.017456940 -0.001550030 12 6 0.000319370 -0.004029316 -0.000877660 13 6 -0.002606160 0.003632320 0.006620726 14 6 0.001111450 0.000754065 0.000674979 15 1 -0.001166621 0.000642072 -0.001284008 16 1 0.001310832 0.001434382 -0.000391133 17 6 0.000264771 -0.001177367 -0.000524700 18 1 0.000690361 -0.000832965 -0.000876483 19 1 0.001066268 0.000007366 -0.000983375 ------------------------------------------------------------------- Cartesian Forces: Max 0.030600011 RMS 0.006886212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017506658 RMS 0.003061385 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 DE= -2.82D-03 DEPred=-1.85D-03 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 3.61D-01 DXNew= 4.0363D+00 1.0834D+00 Trust test= 1.53D+00 RLast= 3.61D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00275 0.00586 0.00795 0.01005 0.01472 Eigenvalues --- 0.01634 0.02308 0.02508 0.02677 0.02688 Eigenvalues --- 0.02724 0.03459 0.04469 0.04812 0.05664 Eigenvalues --- 0.07727 0.08375 0.10923 0.11642 0.13005 Eigenvalues --- 0.13779 0.14515 0.16000 0.16001 0.16002 Eigenvalues --- 0.16055 0.16100 0.18998 0.20198 0.24513 Eigenvalues --- 0.24968 0.26583 0.27038 0.28146 0.29132 Eigenvalues --- 0.30011 0.30376 0.30951 0.31442 0.31578 Eigenvalues --- 0.31965 0.36228 0.37228 0.37233 0.37236 Eigenvalues --- 0.37903 0.53877 0.59467 0.59586 0.72024 Eigenvalues --- 0.96611 RFO step: Lambda=-4.02896431D-03 EMin= 2.75391387D-03 Quartic linear search produced a step of 1.31358. Iteration 1 RMS(Cart)= 0.06438077 RMS(Int)= 0.02145454 Iteration 2 RMS(Cart)= 0.02715474 RMS(Int)= 0.00173728 Iteration 3 RMS(Cart)= 0.00140088 RMS(Int)= 0.00095052 Iteration 4 RMS(Cart)= 0.00000197 RMS(Int)= 0.00095052 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79792 0.00026 0.00670 0.00413 0.01069 2.80860 R2 2.54068 0.00643 0.00074 0.00163 0.00142 2.54209 R3 2.04722 0.00106 -0.00100 0.00008 -0.00092 2.04630 R4 2.08731 -0.00186 -0.00811 -0.00549 -0.01361 2.07370 R5 3.69875 -0.00559 -0.01793 -0.00111 -0.01848 3.68027 R6 2.83725 -0.00064 0.00262 0.00004 0.00274 2.83999 R7 2.83047 -0.00005 0.00462 0.00343 0.00735 2.83782 R8 2.08264 -0.00005 -0.00253 -0.00054 -0.00307 2.07957 R9 2.79745 -0.00554 0.00722 0.00005 0.00694 2.80438 R10 2.88254 0.00203 0.00649 0.00413 0.01089 2.89343 R11 2.03427 0.00183 -0.00395 0.00046 -0.00349 2.03078 R12 2.74148 -0.01524 0.00118 -0.00089 0.00029 2.74176 R13 2.96171 0.01751 0.00001 0.01753 0.01792 2.97963 R14 2.82221 0.00188 0.00151 -0.00134 0.00073 2.82293 R15 2.51611 0.00271 -0.00339 0.00120 -0.00219 2.51391 R16 2.52071 0.00352 -0.00280 0.00320 0.00040 2.52111 R17 2.04333 0.00024 -0.00081 0.00024 -0.00056 2.04277 R18 2.03950 0.00068 -0.00140 0.00037 -0.00103 2.03847 R19 2.03945 0.00041 -0.00114 0.00033 -0.00081 2.03864 R20 2.04015 0.00035 -0.00194 -0.00015 -0.00209 2.03807 A1 2.03720 0.00067 -0.00082 0.00035 -0.00051 2.03668 A2 2.08997 -0.00245 -0.00852 -0.00778 -0.01631 2.07366 A3 2.15561 0.00180 0.00940 0.00766 0.01708 2.17269 A4 1.99082 -0.00010 0.00199 0.00185 0.00305 1.99387 A5 1.79801 0.00066 -0.01371 -0.00480 -0.01894 1.77907 A6 1.96489 -0.00051 -0.01740 -0.00222 -0.01882 1.94607 A7 1.88182 0.00024 -0.01102 0.00127 -0.00918 1.87265 A8 2.02496 0.00051 0.01936 -0.00031 0.01944 2.04440 A9 1.77130 -0.00079 0.01878 0.00412 0.02177 1.79307 A10 2.04011 -0.00078 0.00786 0.00051 0.00770 2.04781 A11 1.89841 -0.00036 0.03549 0.00114 0.03622 1.93463 A12 1.86014 0.00045 -0.02259 0.00450 -0.01689 1.84325 A13 1.80300 -0.00030 -0.01566 -0.00356 -0.01813 1.78487 A14 2.02815 0.00111 0.01448 -0.00024 0.01440 2.04254 A15 1.81711 -0.00021 -0.01905 -0.00317 -0.02375 1.79336 A16 2.00460 -0.00010 0.00642 0.00119 0.00670 2.01130 A17 2.17044 0.00255 0.00189 0.00701 0.00906 2.17951 A18 2.10789 -0.00247 -0.00864 -0.00814 -0.01667 2.09122 A19 1.77573 0.00076 0.09359 0.02194 0.11515 1.89088 A20 1.64056 0.00038 0.01391 0.00373 0.01438 1.65494 A21 2.62082 -0.00703 -0.16500 -0.11384 -0.27481 2.34601 A22 2.16197 -0.00221 -0.01686 -0.00810 -0.02897 2.13300 A23 1.94803 0.00024 -0.00357 0.00023 -0.00427 1.94376 A24 2.14775 -0.00113 0.00035 -0.00263 -0.00197 2.14577 A25 2.18470 0.00087 0.00201 0.00241 0.00478 2.18948 A26 1.95811 0.00188 0.00793 0.00503 0.01220 1.97031 A27 2.15216 -0.00166 -0.00296 -0.00282 -0.00540 2.14676 A28 2.17158 -0.00017 -0.00513 -0.00223 -0.00700 2.16458 A29 2.14292 0.00105 0.00130 0.00331 0.00461 2.14752 A30 2.14885 0.00067 -0.00034 0.00181 0.00147 2.15032 A31 1.99141 -0.00172 -0.00096 -0.00510 -0.00608 1.98534 A32 2.14756 0.00076 0.00100 0.00275 0.00375 2.15131 A33 2.14386 0.00106 0.00022 0.00289 0.00312 2.14698 A34 1.99176 -0.00182 -0.00123 -0.00563 -0.00686 1.98490 D1 3.09494 0.00074 -0.01871 0.00348 -0.01630 3.07864 D2 1.06043 0.00011 0.00205 0.00402 0.00470 1.06513 D3 -0.83350 0.00088 -0.00564 0.00262 -0.00363 -0.83713 D4 -0.07633 0.00139 -0.01653 0.01233 -0.00451 -0.08084 D5 -2.11084 0.00075 0.00423 0.01287 0.01648 -2.09435 D6 2.27842 0.00152 -0.00346 0.01146 0.00815 2.28657 D7 -0.03654 0.00108 -0.00357 -0.00282 -0.00591 -0.04246 D8 3.08092 0.00041 -0.03506 0.00019 -0.03398 3.04693 D9 3.13595 0.00049 -0.00548 -0.01174 -0.01779 3.11815 D10 -0.02978 -0.00018 -0.03696 -0.00873 -0.04586 -0.07564 D11 1.64995 -0.00576 -0.18669 -0.12330 -0.31152 1.33843 D12 -1.04675 0.00187 -0.05637 -0.00403 -0.06116 -1.10791 D13 -0.46064 -0.00608 -0.17659 -0.12355 -0.30147 -0.76210 D14 3.12585 0.00154 -0.04627 -0.00427 -0.05111 3.07474 D15 -2.59662 -0.00637 -0.20333 -0.12586 -0.33080 -2.92743 D16 0.98986 0.00126 -0.07302 -0.00659 -0.08044 0.90942 D17 0.69509 -0.00112 0.00140 0.00869 0.01010 0.70519 D18 -2.49980 -0.00013 -0.00213 0.00834 0.00601 -2.49379 D19 3.03357 -0.00129 0.00609 0.00881 0.01467 3.04824 D20 -0.16132 -0.00030 0.00256 0.00846 0.01058 -0.15074 D21 -1.21569 -0.00128 0.01357 0.01286 0.02764 -1.18805 D22 1.87260 -0.00029 0.01005 0.01251 0.02356 1.89616 D23 -3.02329 -0.00105 0.02230 0.00097 0.02411 -2.99918 D24 0.14148 -0.00049 0.05255 -0.00214 0.05028 0.19177 D25 -0.99148 -0.00220 0.03270 -0.00245 0.03288 -0.95860 D26 2.17330 -0.00163 0.06295 -0.00556 0.05905 2.23235 D27 0.95819 -0.00238 0.01651 -0.00339 0.01332 0.97151 D28 -2.16021 -0.00182 0.04676 -0.00650 0.03949 -2.12073 D29 0.81779 0.00332 -0.11149 -0.00168 -0.11197 0.70582 D30 2.99658 0.00204 -0.09271 -0.00254 -0.09440 2.90218 D31 -1.16036 0.00306 -0.09205 -0.00576 -0.09593 -1.25629 D32 -1.03274 0.00141 -0.01787 0.01456 -0.00372 -1.03647 D33 2.03351 0.00127 -0.03630 0.01479 -0.02158 2.01194 D34 2.94212 0.00114 -0.02018 0.00984 -0.01084 2.93128 D35 -0.27481 0.00099 -0.03860 0.01007 -0.02869 -0.30350 D36 0.97264 0.00111 0.00395 0.01630 0.01959 0.99223 D37 -2.24429 0.00096 -0.01448 0.01654 0.00173 -2.24255 D38 0.15083 -0.00262 0.10753 0.00395 0.11080 0.26163 D39 -1.98072 0.00310 0.04190 0.07903 0.11917 -1.86155 D40 0.21949 -0.00011 0.01276 -0.01630 -0.00356 0.21593 D41 -2.86811 -0.00107 0.01625 -0.01594 0.00051 -2.86760 D42 -2.84486 0.00014 0.03173 -0.01628 0.01520 -2.82966 D43 0.35074 -0.00081 0.03522 -0.01591 0.01926 0.37000 D44 3.13850 0.00117 -0.01091 0.01773 0.00673 -3.13795 D45 -0.00034 0.00134 -0.00346 0.00595 0.00241 0.00207 D46 -0.08880 0.00095 -0.03208 0.01786 -0.01413 -0.10293 D47 3.05554 0.00113 -0.02463 0.00608 -0.01846 3.03708 D48 -3.08610 -0.00094 0.00342 0.00138 0.00490 -3.08120 D49 0.05954 -0.00059 0.00823 -0.00472 0.00362 0.06316 D50 -0.00435 0.00023 -0.00016 0.00121 0.00095 -0.00340 D51 3.14129 0.00058 0.00466 -0.00489 -0.00034 3.14096 Item Value Threshold Converged? Maximum Force 0.017507 0.000450 NO RMS Force 0.003061 0.000300 NO Maximum Displacement 0.626128 0.001800 NO RMS Displacement 0.087584 0.001200 NO Predicted change in Energy=-4.351259D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.751018 0.392414 -0.192894 2 6 0 -0.282925 0.183809 -0.293494 3 6 0 -1.092222 2.704660 -0.109343 4 6 0 -2.177273 1.666656 -0.127920 5 1 0 -2.402304 -0.472690 -0.193501 6 1 0 -3.207872 1.971041 -0.136180 7 1 0 -1.392436 3.746031 0.081524 8 1 0 0.024345 -0.869579 -0.281201 9 16 0 0.352891 0.991720 1.360541 10 8 0 0.078803 0.074979 2.451189 11 8 0 -0.132814 2.446057 0.992912 12 6 0 -0.248997 2.441683 -1.360020 13 6 0 0.327490 1.063622 -1.347964 14 6 0 -0.155906 3.308177 -2.365124 15 1 0 0.436289 3.122785 -3.250261 16 1 0 -0.664477 4.259439 -2.374014 17 6 0 1.326868 0.665644 -2.137087 18 1 0 1.804205 1.310640 -2.858161 19 1 0 1.731174 -0.333944 -2.114333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486249 0.000000 3 C 2.405718 2.653972 0.000000 4 C 1.345217 2.411391 1.501710 0.000000 5 H 1.082857 2.220981 3.437871 2.152149 0.000000 6 H 2.148884 3.431365 2.239396 1.074641 2.573723 7 H 3.383879 3.749810 1.100460 2.232406 4.346617 8 H 2.179986 1.097357 3.748526 3.362010 2.460455 9 S 2.683051 1.947515 2.680125 3.012106 3.485777 10 O 3.231127 2.770555 3.852641 3.778242 3.667454 11 O 2.870918 2.606749 1.484016 2.458362 3.882943 12 C 2.796025 2.497323 1.531136 2.415985 3.806713 13 C 2.470811 1.502858 2.498554 2.850613 3.338385 14 C 3.970471 3.750928 2.515843 3.433016 4.904815 15 H 4.646153 4.230522 3.518031 4.324353 5.507162 16 H 4.570748 4.591830 2.780115 3.749135 5.492515 17 C 3.650743 2.494480 3.757836 4.161464 4.356610 18 H 4.537224 3.493333 4.229490 4.840778 5.289177 19 H 4.042918 2.764075 4.607023 4.819149 4.560097 6 7 8 9 10 6 H 0.000000 7 H 2.548292 0.000000 8 H 4.305506 4.841766 0.000000 9 S 3.984755 3.502610 2.503536 0.000000 10 O 4.592577 4.610475 2.891558 1.450879 0.000000 11 O 3.310056 2.026625 3.555490 1.576755 2.791660 12 C 3.236391 2.255399 3.493283 3.141037 4.498227 13 C 3.845857 3.492406 2.228710 2.709579 3.933551 14 C 4.008817 2.776113 4.672138 4.416494 5.805646 15 H 4.929901 3.851423 4.992393 5.080146 6.474832 16 H 4.088217 2.612122 5.582219 5.065562 6.429988 17 C 5.125578 4.669650 2.738209 3.645320 4.791537 18 H 5.741622 4.979095 3.816017 4.472748 5.717785 19 H 5.798295 5.587926 2.561356 3.966333 4.872528 11 12 13 14 15 11 O 0.000000 12 C 2.355803 0.000000 13 C 2.757301 1.493832 0.000000 14 C 3.467014 1.330305 2.511237 0.000000 15 H 4.334323 2.122859 2.805481 1.080987 0.000000 16 H 3.860986 2.122509 3.500003 1.078713 1.808722 17 C 3.885542 2.498299 1.334113 3.038684 2.840745 18 H 4.457800 2.781964 2.126594 2.841703 2.304085 19 H 4.567037 3.492015 2.123874 4.109625 3.862129 16 17 18 19 16 H 0.000000 17 C 4.115452 0.000000 18 H 3.876107 1.078804 0.000000 19 H 5.187074 1.078498 1.806452 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399356 -0.424543 1.706566 2 6 0 -0.364213 0.799314 0.864026 3 6 0 0.550696 -1.420762 -0.266358 4 6 0 0.087979 -1.551195 1.156321 5 1 0 -0.792223 -0.354035 2.713176 6 1 0 0.203190 -2.486933 1.672047 7 1 0 0.826233 -2.345835 -0.794874 8 1 0 -0.827546 1.679197 1.328055 9 16 0 -1.483779 0.282700 -0.643454 10 8 0 -2.871484 0.348369 -0.225110 11 8 0 -0.530204 -0.876827 -1.125481 12 6 0 1.581289 -0.288402 -0.262257 13 6 0 0.983017 0.990346 0.226013 14 6 0 2.865724 -0.478141 -0.551978 15 1 0 3.595307 0.319487 -0.546392 16 1 0 3.276527 -1.440893 -0.812692 17 6 0 1.543364 2.189171 0.056639 18 1 0 2.485016 2.336056 -0.448866 19 1 0 1.096465 3.102689 0.415697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6914298 0.9540843 0.8414031 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 350.3266180428 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\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy Product Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999260 0.023426 0.000391 0.030519 Ang= 4.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204567057189E-01 A.U. after 17 cycles NFock= 16 Conv=0.25D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002516826 -0.002646852 -0.004315634 2 6 -0.005220684 0.001889432 0.012201279 3 6 0.007715982 -0.003316752 -0.001844660 4 6 0.002728037 0.003133657 0.003416536 5 1 -0.000426069 -0.001133181 0.001081754 6 1 -0.002377423 0.002002603 0.003612559 7 1 -0.001555793 0.000420390 -0.002436030 8 1 0.001408272 -0.000491048 -0.004602564 9 16 0.029050509 -0.027576724 0.002188750 10 8 -0.010206813 0.007022252 -0.010769879 11 8 -0.024586668 0.021290087 -0.003708899 12 6 -0.003382897 -0.004729739 0.001327107 13 6 0.000920024 0.003002929 0.007721649 14 6 0.001369889 0.001178516 -0.000382875 15 1 -0.000902512 0.000275988 -0.001205289 16 1 0.001286476 0.001928722 0.000020928 17 6 0.000247094 -0.001372926 -0.000460920 18 1 0.000383989 -0.000339290 -0.001106382 19 1 0.001031761 -0.000538064 -0.000737430 ------------------------------------------------------------------- Cartesian Forces: Max 0.029050509 RMS 0.007772838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021212946 RMS 0.003544045 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -5.71D-03 DEPred=-4.35D-03 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 6.95D-01 DXNew= 4.0363D+00 2.0842D+00 Trust test= 1.31D+00 RLast= 6.95D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00559 0.00733 0.00991 0.01348 Eigenvalues --- 0.01641 0.02310 0.02472 0.02665 0.02689 Eigenvalues --- 0.02723 0.02990 0.04347 0.04752 0.06256 Eigenvalues --- 0.07740 0.08334 0.10814 0.11977 0.12570 Eigenvalues --- 0.13541 0.14465 0.16000 0.16000 0.16001 Eigenvalues --- 0.16055 0.16173 0.19252 0.20284 0.24262 Eigenvalues --- 0.24964 0.26368 0.27121 0.28120 0.29112 Eigenvalues --- 0.30011 0.30466 0.30983 0.31451 0.31579 Eigenvalues --- 0.32078 0.36345 0.37228 0.37233 0.37237 Eigenvalues --- 0.38066 0.53853 0.55962 0.60750 0.69168 Eigenvalues --- 0.92351 RFO step: Lambda=-6.34940915D-03 EMin= 2.42665075D-03 Quartic linear search produced a step of 0.65484. Iteration 1 RMS(Cart)= 0.05417671 RMS(Int)= 0.02469452 Iteration 2 RMS(Cart)= 0.02943740 RMS(Int)= 0.00346796 Iteration 3 RMS(Cart)= 0.00168568 RMS(Int)= 0.00296654 Iteration 4 RMS(Cart)= 0.00000376 RMS(Int)= 0.00296653 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00296653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80860 -0.00116 0.00700 0.00504 0.01286 2.82147 R2 2.54209 0.00382 0.00093 0.00218 0.00204 2.54413 R3 2.04630 0.00116 -0.00060 0.00098 0.00038 2.04668 R4 2.07370 0.00081 -0.00891 -0.00662 -0.01553 2.05817 R5 3.68027 -0.00829 -0.01210 0.00155 -0.00949 3.67078 R6 2.83999 -0.00083 0.00180 -0.00535 -0.00430 2.83569 R7 2.83782 -0.00213 0.00482 0.00120 0.00426 2.84209 R8 2.07957 0.00040 -0.00201 0.00022 -0.00179 2.07777 R9 2.80438 -0.00835 0.00454 -0.01034 -0.00707 2.79731 R10 2.89343 -0.00100 0.00713 0.00203 0.01009 2.90352 R11 2.03078 0.00282 -0.00229 0.00159 -0.00070 2.03008 R12 2.74176 -0.01060 0.00019 -0.00481 -0.00462 2.73714 R13 2.97963 0.02121 0.01173 0.04948 0.06204 3.04168 R14 2.82293 0.00206 0.00048 -0.00854 -0.00738 2.81555 R15 2.51391 0.00351 -0.00144 0.00023 -0.00121 2.51271 R16 2.52111 0.00328 0.00026 0.00112 0.00138 2.52249 R17 2.04277 0.00045 -0.00037 0.00033 -0.00004 2.04273 R18 2.03847 0.00109 -0.00068 0.00108 0.00041 2.03888 R19 2.03864 0.00071 -0.00053 0.00045 -0.00008 2.03857 R20 2.03807 0.00087 -0.00137 0.00002 -0.00134 2.03672 A1 2.03668 0.00008 -0.00033 -0.00001 0.00070 2.03739 A2 2.07366 -0.00028 -0.01068 -0.01210 -0.02344 2.05022 A3 2.17269 0.00020 0.01118 0.01235 0.02287 2.19556 A4 1.99387 0.00034 0.00200 0.00025 0.00112 1.99499 A5 1.77907 0.00152 -0.01240 0.01158 -0.00179 1.77728 A6 1.94607 -0.00003 -0.01232 -0.00070 -0.01252 1.93355 A7 1.87265 0.00030 -0.00601 0.00092 -0.00510 1.86755 A8 2.04440 -0.00080 0.01273 -0.00681 0.00661 2.05101 A9 1.79307 -0.00110 0.01425 -0.00253 0.01236 1.80542 A10 2.04781 -0.00148 0.00504 -0.00573 -0.00092 2.04689 A11 1.93463 -0.00142 0.02372 -0.00369 0.02099 1.95562 A12 1.84325 0.00119 -0.01106 0.01202 0.00199 1.84524 A13 1.78487 -0.00007 -0.01187 -0.00479 -0.01550 1.76937 A14 2.04254 0.00114 0.00943 -0.00456 0.00459 2.04714 A15 1.79336 0.00063 -0.01555 0.00727 -0.01130 1.78207 A16 2.01130 0.00112 0.00439 -0.00328 -0.00037 2.01093 A17 2.17951 0.00076 0.00594 0.01616 0.02273 2.20223 A18 2.09122 -0.00193 -0.01092 -0.01181 -0.02212 2.06909 A19 1.89088 -0.00748 0.07540 0.00338 0.06029 1.95117 A20 1.65494 -0.00066 0.00942 -0.00463 0.00109 1.65603 A21 2.34601 -0.00414 -0.17995 -0.12190 -0.29441 2.05160 A22 2.13300 -0.00177 -0.01897 -0.00583 -0.02489 2.10811 A23 1.94376 0.00004 -0.00280 -0.00077 -0.00345 1.94032 A24 2.14577 -0.00059 -0.00129 -0.00367 -0.00515 2.14062 A25 2.18948 0.00053 0.00313 0.00619 0.00928 2.19876 A26 1.97031 0.00147 0.00799 0.00473 0.01129 1.98160 A27 2.14676 -0.00173 -0.00354 -0.00402 -0.00688 2.13987 A28 2.16458 0.00035 -0.00458 -0.00012 -0.00399 2.16059 A29 2.14752 0.00068 0.00302 0.00569 0.00870 2.15622 A30 2.15032 0.00055 0.00096 0.00376 0.00471 2.15503 A31 1.98534 -0.00123 -0.00398 -0.00944 -0.01343 1.97190 A32 2.15131 0.00034 0.00246 0.00458 0.00703 2.15834 A33 2.14698 0.00092 0.00204 0.00500 0.00703 2.15401 A34 1.98490 -0.00126 -0.00449 -0.00959 -0.01409 1.97080 D1 3.07864 0.00203 -0.01067 0.00441 -0.00757 3.07107 D2 1.06513 0.00062 0.00308 -0.00372 -0.00096 1.06417 D3 -0.83713 0.00114 -0.00238 -0.00627 -0.00959 -0.84671 D4 -0.08084 0.00219 -0.00296 0.01877 0.01498 -0.06586 D5 -2.09435 0.00078 0.01079 0.01064 0.02158 -2.07277 D6 2.28657 0.00130 0.00534 0.00809 0.01296 2.29954 D7 -0.04246 0.00175 -0.00387 0.01135 0.00824 -0.03421 D8 3.04693 0.00072 -0.02225 0.03462 0.01326 3.06020 D9 3.11815 0.00159 -0.01165 -0.00363 -0.01587 3.10228 D10 -0.07564 0.00056 -0.03003 0.01964 -0.01085 -0.08649 D11 1.33843 -0.00575 -0.20400 -0.12291 -0.33177 1.00666 D12 -1.10791 0.00350 -0.04005 0.02187 -0.01964 -1.12755 D13 -0.76210 -0.00700 -0.19741 -0.12920 -0.33001 -1.09212 D14 3.07474 0.00225 -0.03347 0.01557 -0.01788 3.05686 D15 -2.92743 -0.00563 -0.21662 -0.12046 -0.34173 3.01403 D16 0.90942 0.00362 -0.05268 0.02432 -0.02960 0.87982 D17 0.70519 -0.00179 0.00661 0.00891 0.01505 0.72023 D18 -2.49379 -0.00006 0.00394 0.01982 0.02338 -2.47041 D19 3.04824 -0.00214 0.00960 0.00139 0.00993 3.05817 D20 -0.15074 -0.00042 0.00693 0.01230 0.01826 -0.13248 D21 -1.18805 -0.00295 0.01810 -0.00276 0.01577 -1.17228 D22 1.89616 -0.00123 0.01543 0.00815 0.02411 1.92027 D23 -2.99918 -0.00132 0.01579 -0.01393 0.00157 -2.99761 D24 0.19177 -0.00043 0.03293 -0.03683 -0.00444 0.18733 D25 -0.95860 -0.00353 0.02153 -0.02705 -0.00333 -0.96193 D26 2.23235 -0.00264 0.03867 -0.04995 -0.00933 2.22301 D27 0.97151 -0.00282 0.00872 -0.01412 -0.00606 0.96545 D28 -2.12073 -0.00192 0.02586 -0.03701 -0.01206 -2.13279 D29 0.70582 0.00614 -0.07332 0.04529 -0.03014 0.67568 D30 2.90218 0.00355 -0.06182 0.03341 -0.02973 2.87245 D31 -1.25629 0.00503 -0.06282 0.02936 -0.03502 -1.29131 D32 -1.03647 0.00203 -0.00244 0.01386 0.01062 -1.02584 D33 2.01194 0.00184 -0.01413 0.03366 0.01906 2.03100 D34 2.93128 0.00201 -0.00710 0.01437 0.00608 2.93736 D35 -0.30350 0.00181 -0.01879 0.03416 0.01452 -0.28898 D36 0.99223 0.00120 0.01283 0.01753 0.02987 1.02210 D37 -2.24255 0.00100 0.00114 0.03733 0.03831 -2.20425 D38 0.26163 -0.00554 0.07255 -0.03922 0.03643 0.29806 D39 -1.86155 0.00988 0.07804 0.04675 0.10536 -1.75618 D40 0.21593 0.00023 -0.00233 -0.01534 -0.01777 0.19816 D41 -2.86760 -0.00144 0.00033 -0.02624 -0.02612 -2.89372 D42 -2.82966 0.00050 0.00995 -0.03509 -0.02559 -2.85525 D43 0.37000 -0.00116 0.01261 -0.04598 -0.03393 0.33607 D44 -3.13795 0.00110 0.00441 0.00336 0.00758 -3.13037 D45 0.00207 0.00171 0.00158 0.01627 0.01766 0.01972 D46 -0.10293 0.00083 -0.00926 0.02552 0.01646 -0.08648 D47 3.03708 0.00144 -0.01209 0.03843 0.02653 3.06362 D48 -3.08120 -0.00149 0.00321 -0.01490 -0.01169 -3.09289 D49 0.06316 -0.00099 0.00237 -0.00741 -0.00504 0.05812 D50 -0.00340 0.00045 0.00062 -0.00263 -0.00201 -0.00541 D51 3.14096 0.00095 -0.00022 0.00486 0.00464 -3.13759 Item Value Threshold Converged? Maximum Force 0.021213 0.000450 NO RMS Force 0.003544 0.000300 NO Maximum Displacement 0.544643 0.001800 NO RMS Displacement 0.080660 0.001200 NO Predicted change in Energy=-6.131963D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.722353 0.360770 -0.195270 2 6 0 -0.246938 0.161173 -0.307202 3 6 0 -1.076668 2.678663 -0.093967 4 6 0 -2.156755 1.632207 -0.110088 5 1 0 -2.346843 -0.524061 -0.185148 6 1 0 -3.182098 1.952377 -0.095228 7 1 0 -1.381550 3.714365 0.114102 8 1 0 0.065810 -0.882089 -0.303859 9 16 0 0.388531 0.949983 1.350280 10 8 0 -0.209409 0.320165 2.509486 11 8 0 -0.090156 2.442477 0.984097 12 6 0 -0.238388 2.431371 -1.357649 13 6 0 0.332711 1.055257 -1.363785 14 6 0 -0.146978 3.319488 -2.342995 15 1 0 0.430130 3.156506 -3.242367 16 1 0 -0.635376 4.281364 -2.324388 17 6 0 1.308359 0.659983 -2.184566 18 1 0 1.767197 1.301458 -2.920573 19 1 0 1.714594 -0.338312 -2.186211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493057 0.000000 3 C 2.408277 2.659263 0.000000 4 C 1.346296 2.418718 1.503967 0.000000 5 H 1.083059 2.212248 3.446607 2.165932 0.000000 6 H 2.161961 3.445071 2.227179 1.074271 2.615049 7 H 3.385034 3.753667 1.099511 2.233066 4.357246 8 H 2.180371 1.089137 3.745433 3.361403 2.441960 9 S 2.681740 1.942496 2.687191 3.012738 3.465922 10 O 3.099411 2.821421 3.618372 3.517922 3.541524 11 O 2.896287 2.626096 1.480274 2.474795 3.906420 12 C 2.800118 2.501462 1.536476 2.423881 3.815090 13 C 2.463946 1.500583 2.496845 2.846413 3.326175 14 C 3.981022 3.758909 2.516567 3.445576 4.926315 15 H 4.661987 4.248015 3.522953 4.338966 5.532155 16 H 4.591919 4.603900 2.781756 3.773029 5.531507 17 C 3.637588 2.488425 3.759525 4.153997 4.331297 18 H 4.526492 3.490946 4.239572 4.837936 5.266915 19 H 4.033010 2.761842 4.612025 4.814621 4.531448 6 7 8 9 10 6 H 0.000000 7 H 2.527923 0.000000 8 H 4.315858 4.837038 0.000000 9 S 3.980412 3.507582 2.489340 0.000000 10 O 4.276158 4.316522 3.071818 1.448434 0.000000 11 O 3.311381 2.010544 3.568739 1.609587 2.616341 12 C 3.238606 2.262508 3.490276 3.149669 4.405991 13 C 3.842909 3.491947 2.224408 2.716679 3.979507 14 C 4.016641 2.778025 4.675105 4.420588 5.704945 15 H 4.939899 3.854773 5.007775 5.095378 6.444970 16 H 4.108422 2.612374 5.588868 5.064550 6.264094 17 C 5.118576 4.674263 2.731113 3.664058 4.945020 18 H 5.736009 4.994596 3.809172 4.501605 5.861352 19 H 5.796297 5.594796 2.560749 3.990604 5.117123 11 12 13 14 15 11 O 0.000000 12 C 2.346459 0.000000 13 C 2.759663 1.489926 0.000000 14 C 3.441208 1.329667 2.513104 0.000000 15 H 4.317815 2.127181 2.820249 1.080965 0.000000 16 H 3.824244 2.124772 3.502530 1.078927 1.800914 17 C 3.895325 2.492796 1.334846 3.035798 2.850062 18 H 4.471927 2.782411 2.131186 2.840793 2.309221 19 H 4.587021 3.488810 2.127915 4.107253 3.870279 16 17 18 19 16 H 0.000000 17 C 4.112426 0.000000 18 H 3.873968 1.078762 0.000000 19 H 5.184868 1.077786 1.797470 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.446150 -0.261429 1.718715 2 6 0 -0.301178 0.916484 0.812779 3 6 0 0.420713 -1.435240 -0.197143 4 6 0 -0.062184 -1.454475 1.227061 5 1 0 -0.852656 -0.084625 2.706900 6 1 0 -0.034246 -2.383258 1.766171 7 1 0 0.610369 -2.405629 -0.678081 8 1 0 -0.686937 1.848358 1.223901 9 16 0 -1.459927 0.425781 -0.667019 10 8 0 -2.817766 0.178430 -0.227643 11 8 0 -0.579342 -0.844885 -1.115066 12 6 0 1.550728 -0.395040 -0.239675 13 6 0 1.064508 0.945642 0.191652 14 6 0 2.808915 -0.714084 -0.528104 15 1 0 3.616656 0.003869 -0.552264 16 1 0 3.128364 -1.715870 -0.769893 17 6 0 1.741858 2.079177 -0.003560 18 1 0 2.704982 2.124515 -0.487361 19 1 0 1.385901 3.045570 0.314251 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7077592 0.9569922 0.8500504 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 350.9126816536 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\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy Product Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999291 0.023350 0.002526 0.029429 Ang= 4.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.266644857737E-01 A.U. after 16 cycles NFock= 15 Conv=0.73D-08 -V/T= 0.9992 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 0.002741728 -0.001193148 -0.002827621 2 6 -0.008900700 0.008232591 0.018121616 3 6 0.013076014 -0.005672003 -0.002388672 4 6 0.005689364 0.000642797 0.003194892 5 1 -0.002081772 0.000613181 0.000393807 6 1 -0.002945112 -0.000150103 0.003343231 7 1 -0.002056618 0.001359099 -0.002765395 8 1 0.002263283 -0.004107338 -0.005367142 9 16 0.018169410 -0.017413755 -0.005918028 10 8 -0.006494432 -0.003016475 -0.005007934 11 8 -0.020297509 0.020955444 -0.004869476 12 6 -0.006870305 -0.002745968 0.003057233 13 6 0.004429397 0.001422932 0.004627901 14 6 0.002105480 0.001954118 -0.001304469 15 1 -0.000479115 -0.000418517 -0.000813605 16 1 0.000427278 0.001524210 0.000462082 17 6 0.000512308 -0.001451924 -0.001093470 18 1 -0.000025185 0.000473564 -0.000802783 19 1 0.000736485 -0.001008707 -0.000042167 ------------------------------------------------------------------- Cartesian Forces: Max 0.020955444 RMS 0.006727660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018901878 RMS 0.003333463 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -6.21D-03 DEPred=-6.13D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.81D-01 DXNew= 4.0363D+00 2.0433D+00 Trust test= 1.01D+00 RLast= 6.81D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00470 0.00653 0.00875 0.01013 0.01211 Eigenvalues --- 0.01669 0.02216 0.02356 0.02633 0.02689 Eigenvalues --- 0.02720 0.02746 0.04382 0.04708 0.06201 Eigenvalues --- 0.07760 0.08219 0.09594 0.10754 0.12584 Eigenvalues --- 0.13433 0.14624 0.16000 0.16001 0.16002 Eigenvalues --- 0.16058 0.16096 0.19132 0.20265 0.24268 Eigenvalues --- 0.24977 0.26263 0.27135 0.28206 0.29106 Eigenvalues --- 0.30008 0.30503 0.31034 0.31471 0.31578 Eigenvalues --- 0.31916 0.36394 0.37224 0.37231 0.37237 Eigenvalues --- 0.38180 0.42174 0.53878 0.60134 0.68868 Eigenvalues --- 0.93122 RFO step: Lambda=-6.47882772D-03 EMin= 4.70198461D-03 Quartic linear search produced a step of 0.20388. Iteration 1 RMS(Cart)= 0.04415715 RMS(Int)= 0.00171055 Iteration 2 RMS(Cart)= 0.00161035 RMS(Int)= 0.00076195 Iteration 3 RMS(Cart)= 0.00000381 RMS(Int)= 0.00076194 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82147 -0.00254 0.00262 0.00019 0.00366 2.82513 R2 2.54413 -0.00090 0.00042 0.01005 0.01102 2.55515 R3 2.04668 0.00070 0.00008 0.00431 0.00439 2.05108 R4 2.05817 0.00457 -0.00317 0.00594 0.00277 2.06094 R5 3.67078 -0.01169 -0.00193 -0.03154 -0.03344 3.63735 R6 2.83569 0.00090 -0.00088 -0.00261 -0.00414 2.83155 R7 2.84209 -0.00149 0.00087 0.00796 0.00845 2.85053 R8 2.07777 0.00133 -0.00037 0.00584 0.00548 2.08325 R9 2.79731 -0.00970 -0.00144 -0.03278 -0.03429 2.76302 R10 2.90352 -0.00364 0.00206 -0.00500 -0.00286 2.90066 R11 2.03008 0.00281 -0.00014 0.00983 0.00969 2.03977 R12 2.73714 -0.00002 -0.00094 -0.01215 -0.01309 2.72406 R13 3.04168 0.01890 0.01265 0.09265 0.10560 3.14728 R14 2.81555 0.00208 -0.00150 -0.01017 -0.01237 2.80318 R15 2.51271 0.00341 -0.00025 0.00446 0.00421 2.51692 R16 2.52249 0.00267 0.00028 0.00564 0.00592 2.52841 R17 2.04273 0.00048 -0.00001 0.00076 0.00075 2.04348 R18 2.03888 0.00117 0.00008 0.00361 0.00369 2.04257 R19 2.03857 0.00082 -0.00002 0.00187 0.00186 2.04042 R20 2.03672 0.00121 -0.00027 0.00233 0.00205 2.03878 A1 2.03739 -0.00086 0.00014 -0.00597 -0.00603 2.03136 A2 2.05022 0.00255 -0.00478 -0.00450 -0.00965 2.04057 A3 2.19556 -0.00168 0.00466 0.01030 0.01450 2.21006 A4 1.99499 0.00082 0.00023 0.00347 0.00328 1.99827 A5 1.77728 0.00083 -0.00037 0.00947 0.00920 1.78648 A6 1.93355 0.00069 -0.00255 0.01504 0.01285 1.94640 A7 1.86755 0.00057 -0.00104 0.03067 0.02982 1.89737 A8 2.05101 -0.00233 0.00135 -0.03797 -0.03662 2.01439 A9 1.80542 -0.00021 0.00252 -0.01410 -0.01238 1.79304 A10 2.04689 -0.00106 -0.00019 -0.02223 -0.02174 2.02514 A11 1.95562 -0.00237 0.00428 -0.03349 -0.03182 1.92381 A12 1.84524 0.00112 0.00041 0.03209 0.03274 1.87798 A13 1.76937 -0.00004 -0.00316 0.01000 0.00700 1.77637 A14 2.04714 0.00018 0.00094 -0.02207 -0.02179 2.02535 A15 1.78207 0.00230 -0.00230 0.03936 0.03848 1.82055 A16 2.01093 0.00242 -0.00007 -0.00007 -0.00139 2.00954 A17 2.20223 -0.00216 0.00463 0.01418 0.01910 2.22133 A18 2.06909 -0.00032 -0.00451 -0.01257 -0.01680 2.05230 A19 1.95117 -0.01226 0.01229 -0.01031 -0.00089 1.95028 A20 1.65603 0.00004 0.00022 0.01723 0.01548 1.67151 A21 2.05160 0.00074 -0.06002 -0.01679 -0.07633 1.97527 A22 2.10811 -0.00282 -0.00507 -0.02804 -0.03522 2.07289 A23 1.94032 -0.00027 -0.00070 0.00085 0.00013 1.94044 A24 2.14062 0.00036 -0.00105 -0.00559 -0.00697 2.13365 A25 2.19876 -0.00010 0.00189 0.00746 0.00912 2.20788 A26 1.98160 0.00028 0.00230 0.00404 0.00590 1.98750 A27 2.13987 -0.00097 -0.00140 -0.00621 -0.00753 2.13234 A28 2.16059 0.00077 -0.00081 0.00314 0.00243 2.16302 A29 2.15622 -0.00001 0.00177 0.00703 0.00880 2.16502 A30 2.15503 0.00008 0.00096 0.00417 0.00512 2.16016 A31 1.97190 -0.00007 -0.00274 -0.01119 -0.01393 1.95797 A32 2.15834 -0.00035 0.00143 0.00383 0.00526 2.16359 A33 2.15401 0.00041 0.00143 0.00778 0.00921 2.16322 A34 1.97080 -0.00006 -0.00287 -0.01166 -0.01454 1.95626 D1 3.07107 0.00280 -0.00154 0.02941 0.02795 3.09902 D2 1.06417 0.00128 -0.00020 -0.01404 -0.01472 1.04945 D3 -0.84671 0.00087 -0.00195 -0.00802 -0.00983 -0.85655 D4 -0.06586 0.00247 0.00305 0.06941 0.07212 0.00626 D5 -2.07277 0.00094 0.00440 0.02596 0.02945 -2.04332 D6 2.29954 0.00054 0.00264 0.03198 0.03434 2.33387 D7 -0.03421 0.00185 0.00168 0.03654 0.03756 0.00335 D8 3.06020 0.00065 0.00270 0.07550 0.07835 3.13855 D9 3.10228 0.00223 -0.00324 -0.00727 -0.01160 3.09068 D10 -0.08649 0.00103 -0.00221 0.03169 0.02919 -0.05730 D11 1.00666 -0.00156 -0.06764 0.03415 -0.03374 0.97291 D12 -1.12755 0.00191 -0.00400 0.04775 0.04474 -1.08281 D13 -1.09212 -0.00312 -0.06728 0.01282 -0.05531 -1.14742 D14 3.05686 0.00035 -0.00364 0.02642 0.02318 3.08004 D15 3.01403 -0.00058 -0.06967 0.04904 -0.02081 2.99321 D16 0.87982 0.00289 -0.00603 0.06264 0.05767 0.93749 D17 0.72023 -0.00161 0.00307 -0.00095 0.00218 0.72242 D18 -2.47041 0.00011 0.00477 0.02057 0.02511 -2.44530 D19 3.05817 -0.00201 0.00202 -0.01835 -0.01614 3.04203 D20 -0.13248 -0.00029 0.00372 0.00317 0.00679 -0.12569 D21 -1.17228 -0.00272 0.00322 -0.01062 -0.00707 -1.17935 D22 1.92027 -0.00099 0.00492 0.01090 0.01585 1.93612 D23 -2.99761 -0.00153 0.00032 -0.06532 -0.06549 -3.06310 D24 0.18733 -0.00037 -0.00090 -0.10186 -0.10311 0.08423 D25 -0.96193 -0.00418 -0.00068 -0.09395 -0.09465 -1.05659 D26 2.22301 -0.00302 -0.00190 -0.13049 -0.13227 2.09074 D27 0.96545 -0.00196 -0.00124 -0.04580 -0.04711 0.91834 D28 -2.13279 -0.00080 -0.00246 -0.08234 -0.08473 -2.21751 D29 0.67568 0.00547 -0.00614 0.13639 0.12794 0.80362 D30 2.87245 0.00288 -0.00606 0.09788 0.08985 2.96230 D31 -1.29131 0.00391 -0.00714 0.09209 0.08346 -1.20785 D32 -1.02584 0.00205 0.00217 0.02963 0.03175 -0.99409 D33 2.03100 0.00197 0.00389 0.06313 0.06686 2.09785 D34 2.93736 0.00231 0.00124 0.04923 0.05010 2.98746 D35 -0.28898 0.00224 0.00296 0.08273 0.08521 -0.20378 D36 1.02210 0.00084 0.00609 0.02176 0.02724 1.04934 D37 -2.20425 0.00077 0.00781 0.05526 0.06235 -2.14190 D38 0.29806 -0.00495 0.00743 -0.10962 -0.10212 0.19594 D39 -1.75618 0.00930 0.02148 -0.10209 -0.08350 -1.83968 D40 0.19816 0.00089 -0.00362 -0.01090 -0.01488 0.18328 D41 -2.89372 -0.00080 -0.00532 -0.03241 -0.03795 -2.93166 D42 -2.85525 0.00094 -0.00522 -0.04497 -0.05084 -2.90608 D43 0.33607 -0.00075 -0.00692 -0.06649 -0.07390 0.26216 D44 -3.13037 0.00082 0.00155 0.02116 0.02263 -3.10774 D45 0.01972 0.00103 0.00360 0.02116 0.02469 0.04441 D46 -0.08648 0.00073 0.00335 0.05931 0.06274 -0.02374 D47 3.06362 0.00094 0.00541 0.05931 0.06479 3.12841 D48 -3.09289 -0.00130 -0.00238 -0.02752 -0.02971 -3.12260 D49 0.05812 -0.00111 -0.00103 -0.02081 -0.02164 0.03648 D50 -0.00541 0.00058 -0.00041 -0.00379 -0.00439 -0.00980 D51 -3.13759 0.00077 0.00095 0.00292 0.00368 -3.13391 Item Value Threshold Converged? Maximum Force 0.018902 0.000450 NO RMS Force 0.003333 0.000300 NO Maximum Displacement 0.181930 0.001800 NO RMS Displacement 0.044430 0.001200 NO Predicted change in Energy=-4.130466D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.724880 0.339060 -0.188922 2 6 0 -0.245314 0.160928 -0.307927 3 6 0 -1.097423 2.670967 -0.118303 4 6 0 -2.170893 1.611623 -0.089421 5 1 0 -2.326369 -0.563297 -0.143999 6 1 0 -3.195094 1.940148 0.001046 7 1 0 -1.436727 3.708012 0.038919 8 1 0 0.083503 -0.878295 -0.344147 9 16 0 0.397765 0.955569 1.322979 10 8 0 -0.209411 0.355960 2.484767 11 8 0 -0.174507 2.486036 1.000555 12 6 0 -0.236318 2.425296 -1.364998 13 6 0 0.333037 1.055537 -1.361662 14 6 0 -0.101153 3.337140 -2.326362 15 1 0 0.472865 3.183782 -3.229874 16 1 0 -0.546459 4.321276 -2.287870 17 6 0 1.297616 0.645624 -2.193373 18 1 0 1.746504 1.270305 -2.951081 19 1 0 1.707077 -0.352526 -2.195659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494994 0.000000 3 C 2.415881 2.657507 0.000000 4 C 1.352125 2.420767 1.508437 0.000000 5 H 1.085383 2.209562 3.459976 2.181152 0.000000 6 H 2.181994 3.458654 2.224536 1.079398 2.653857 7 H 3.388920 3.757868 1.102410 2.224931 4.366806 8 H 2.185475 1.090604 3.747380 3.368513 2.438600 9 S 2.677974 1.924800 2.693598 3.003878 3.446720 10 O 3.073361 2.799726 3.594969 3.471390 3.498136 11 O 2.903105 2.668945 1.462127 2.436843 3.903709 12 C 2.819814 2.498969 1.534962 2.455961 3.845886 13 C 2.474608 1.498391 2.490336 2.863127 3.343018 14 C 4.024130 3.766057 2.512343 3.502162 4.992765 15 H 4.708494 4.265115 3.522876 4.395860 5.603476 16 H 4.653203 4.617289 2.781025 3.848920 5.623461 17 C 3.639683 2.484044 3.760870 4.170171 4.335285 18 H 4.532908 3.490605 4.251401 4.863291 5.275425 19 H 4.035297 2.763875 4.617591 4.830401 4.530169 6 7 8 9 10 6 H 0.000000 7 H 2.493718 0.000000 8 H 4.337278 4.846860 0.000000 9 S 3.952915 3.548255 2.498224 0.000000 10 O 4.194381 4.327208 3.100313 1.441508 0.000000 11 O 3.228151 2.002790 3.632288 1.665468 2.596407 12 C 3.294814 2.248850 3.472483 3.128479 4.370763 13 C 3.884227 3.482717 2.199390 2.687281 3.946984 14 C 4.115930 2.741507 4.661885 4.386170 5.660929 15 H 5.043747 3.821828 4.997949 5.069422 6.412425 16 H 4.233695 2.565661 5.586632 5.025711 6.214129 17 C 5.164853 4.673113 2.686269 3.642873 4.923417 18 H 5.795096 5.001547 3.765390 4.492855 5.848938 19 H 5.840646 5.600430 2.518040 3.975705 5.106983 11 12 13 14 15 11 O 0.000000 12 C 2.367140 0.000000 13 C 2.807846 1.483380 0.000000 14 C 3.434841 1.331897 2.514930 0.000000 15 H 4.336181 2.134479 2.835347 1.081364 0.000000 16 H 3.784203 2.131342 3.506626 1.080881 1.794515 17 C 3.969312 2.491263 1.337978 3.036198 2.863005 18 H 4.558916 2.789488 2.137818 2.841815 2.315443 19 H 4.670501 3.490427 2.136862 4.111011 3.885660 16 17 18 19 16 H 0.000000 17 C 4.113388 0.000000 18 H 3.873752 1.079745 0.000000 19 H 5.189543 1.078873 1.790474 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488292 -0.202600 1.728490 2 6 0 -0.300925 0.943748 0.787327 3 6 0 0.412611 -1.442772 -0.138815 4 6 0 -0.131014 -1.422703 1.268115 5 1 0 -0.938833 0.020091 2.690507 6 1 0 -0.188645 -2.362892 1.795204 7 1 0 0.636389 -2.437985 -0.556882 8 1 0 -0.637496 1.906197 1.174404 9 16 0 -1.423961 0.447493 -0.695030 10 8 0 -2.781485 0.201104 -0.277459 11 8 0 -0.592643 -0.944383 -1.076307 12 6 0 1.545851 -0.410140 -0.213299 13 6 0 1.068949 0.938240 0.180211 14 6 0 2.793619 -0.746307 -0.535813 15 1 0 3.619485 -0.048973 -0.567699 16 1 0 3.095175 -1.748637 -0.805447 17 6 0 1.768518 2.062802 -0.009914 18 1 0 2.749632 2.094147 -0.459671 19 1 0 1.424781 3.042789 0.282384 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6859865 0.9653078 0.8534388 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 350.7727885360 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\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy Product Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 0.012638 0.005860 0.006772 Ang= 1.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312158512822E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 0.9991 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 -0.000023268 0.006844432 0.000960668 2 6 -0.007177970 0.008725008 0.015535390 3 6 0.007834733 -0.004834320 0.000920199 4 6 0.006314610 -0.006227952 -0.000915521 5 1 -0.002180167 0.002853846 -0.000397458 6 1 -0.000413849 -0.002985905 0.001198170 7 1 -0.001599272 0.001424715 -0.002215087 8 1 0.001153171 -0.004583870 -0.002508884 9 16 0.012987272 0.000353242 -0.013337079 10 8 -0.007892957 -0.006685245 0.002586113 11 8 -0.008815435 0.005200979 -0.002150754 12 6 -0.006540917 0.001220136 0.002719077 13 6 0.006265670 -0.001107029 -0.003440587 14 6 0.001702273 0.000824658 -0.000583722 15 1 0.000278849 -0.000971708 0.000212248 16 1 -0.000554693 -0.000025971 0.000735374 17 6 -0.000824242 -0.000523650 -0.000316918 18 1 -0.000410820 0.001056042 0.000195769 19 1 -0.000102990 -0.000557409 0.000803004 ------------------------------------------------------------------- Cartesian Forces: Max 0.015535390 RMS 0.004824061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011191981 RMS 0.002583147 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -4.55D-03 DEPred=-4.13D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.46D-01 DXNew= 4.0363D+00 1.3383D+00 Trust test= 1.10D+00 RLast= 4.46D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00497 0.00724 0.00895 0.01009 0.01216 Eigenvalues --- 0.01640 0.02299 0.02550 0.02622 0.02690 Eigenvalues --- 0.02706 0.02771 0.04458 0.04790 0.05531 Eigenvalues --- 0.07783 0.07926 0.08575 0.10763 0.12409 Eigenvalues --- 0.13370 0.14572 0.15941 0.16000 0.16001 Eigenvalues --- 0.16002 0.16074 0.18366 0.20242 0.24668 Eigenvalues --- 0.24992 0.26545 0.27024 0.28224 0.29095 Eigenvalues --- 0.29624 0.30262 0.30951 0.31247 0.31579 Eigenvalues --- 0.31740 0.34395 0.36850 0.37229 0.37235 Eigenvalues --- 0.37246 0.38775 0.53878 0.59935 0.71375 Eigenvalues --- 0.93416 RFO step: Lambda=-4.04694150D-03 EMin= 4.96929947D-03 Quartic linear search produced a step of 0.46071. Iteration 1 RMS(Cart)= 0.03594587 RMS(Int)= 0.00168248 Iteration 2 RMS(Cart)= 0.00165084 RMS(Int)= 0.00087123 Iteration 3 RMS(Cart)= 0.00000294 RMS(Int)= 0.00087123 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00087123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82513 -0.00243 0.00169 -0.00326 -0.00092 2.82421 R2 2.55515 -0.01119 0.00507 -0.02851 -0.02290 2.53225 R3 2.05108 -0.00118 0.00202 -0.00242 -0.00039 2.05068 R4 2.06094 0.00480 0.00128 0.02144 0.02272 2.08366 R5 3.63735 -0.00961 -0.01541 -0.02094 -0.03594 3.60140 R6 2.83155 0.00223 -0.00191 0.01370 0.01125 2.84280 R7 2.85053 -0.00163 0.00389 -0.00744 -0.00375 2.84678 R8 2.08325 0.00152 0.00252 0.00748 0.01000 2.09326 R9 2.76302 -0.00494 -0.01580 -0.01192 -0.02796 2.73506 R10 2.90066 -0.00400 -0.00132 -0.01018 -0.01165 2.88901 R11 2.03977 -0.00042 0.00446 -0.00101 0.00345 2.04322 R12 2.72406 0.00819 -0.00603 0.01783 0.01180 2.73585 R13 3.14728 0.00470 0.04865 0.00157 0.05053 3.19780 R14 2.80318 0.00091 -0.00570 0.00879 0.00221 2.80539 R15 2.51692 -0.00024 0.00194 -0.00271 -0.00077 2.51615 R16 2.52841 -0.00138 0.00273 -0.00512 -0.00239 2.52602 R17 2.04348 0.00011 0.00035 -0.00045 -0.00011 2.04338 R18 2.04257 0.00023 0.00170 -0.00048 0.00122 2.04379 R19 2.04042 0.00030 0.00086 -0.00006 0.00079 2.04121 R20 2.03878 0.00047 0.00095 0.00040 0.00134 2.04012 A1 2.03136 0.00048 -0.00278 0.00062 -0.00242 2.02894 A2 2.04057 0.00316 -0.00445 0.02490 0.02006 2.06063 A3 2.21006 -0.00362 0.00668 -0.02622 -0.01994 2.19012 A4 1.99827 0.00050 0.00151 -0.01515 -0.01412 1.98415 A5 1.78648 0.00063 0.00424 0.02018 0.02451 1.81098 A6 1.94640 0.00020 0.00592 -0.00020 0.00583 1.95224 A7 1.89737 0.00001 0.01374 0.00147 0.01549 1.91286 A8 2.01439 -0.00150 -0.01687 -0.00596 -0.02314 1.99125 A9 1.79304 0.00042 -0.00570 0.00589 -0.00050 1.79254 A10 2.02514 -0.00005 -0.01002 -0.00710 -0.01668 2.00846 A11 1.92381 -0.00171 -0.01466 -0.00172 -0.01889 1.90492 A12 1.87798 -0.00003 0.01508 -0.00214 0.01339 1.89138 A13 1.77637 0.00045 0.00322 0.01610 0.01991 1.79628 A14 2.02535 -0.00068 -0.01004 -0.01404 -0.02502 2.00032 A15 1.82055 0.00218 0.01773 0.01277 0.03165 1.85220 A16 2.00954 0.00238 -0.00064 -0.00184 -0.00351 2.00603 A17 2.22133 -0.00419 0.00880 -0.02534 -0.01650 2.20483 A18 2.05230 0.00181 -0.00774 0.02729 0.01958 2.07188 A19 1.95028 -0.01015 -0.00041 -0.10455 -0.10746 1.84282 A20 1.67151 0.00029 0.00713 -0.01059 -0.00605 1.66546 A21 1.97527 0.00042 -0.03517 -0.02828 -0.06838 1.90689 A22 2.07289 -0.00202 -0.01623 0.00895 -0.00960 2.06329 A23 1.94044 0.00006 0.00006 0.00339 0.00322 1.94367 A24 2.13365 0.00109 -0.00321 0.00450 0.00107 2.13473 A25 2.20788 -0.00116 0.00420 -0.00736 -0.00334 2.20454 A26 1.98750 -0.00232 0.00272 -0.02004 -0.01749 1.97001 A27 2.13234 0.00103 -0.00347 0.01086 0.00741 2.13976 A28 2.16302 0.00132 0.00112 0.00905 0.01019 2.17321 A29 2.16502 -0.00080 0.00405 -0.00859 -0.00456 2.16046 A30 2.16016 -0.00050 0.00236 -0.00625 -0.00391 2.15625 A31 1.95797 0.00130 -0.00642 0.01495 0.00851 1.96648 A32 2.16359 -0.00094 0.00242 -0.00899 -0.00662 2.15698 A33 2.16322 -0.00035 0.00424 -0.00560 -0.00140 2.16181 A34 1.95626 0.00130 -0.00670 0.01488 0.00813 1.96439 D1 3.09902 0.00135 0.01288 0.01469 0.02751 3.12654 D2 1.04945 0.00071 -0.00678 0.00759 0.00047 1.04991 D3 -0.85655 -0.00016 -0.00453 -0.00899 -0.01359 -0.87014 D4 0.00626 0.00098 0.03323 0.03006 0.06338 0.06963 D5 -2.04332 0.00033 0.01357 0.02296 0.03633 -2.00699 D6 2.33387 -0.00054 0.01582 0.00638 0.02227 2.35614 D7 0.00335 0.00031 0.01730 -0.01278 0.00410 0.00744 D8 3.13855 0.00021 0.03610 0.00777 0.04339 -3.10124 D9 3.09068 0.00096 -0.00534 -0.02811 -0.03344 3.05724 D10 -0.05730 0.00086 0.01345 -0.00756 0.00585 -0.05145 D11 0.97291 -0.00030 -0.01555 -0.04127 -0.05517 0.91774 D12 -1.08281 0.00238 0.02061 0.02977 0.05030 -1.03251 D13 -1.14742 -0.00121 -0.02548 -0.03521 -0.05975 -1.20717 D14 3.08004 0.00146 0.01068 0.03584 0.04572 3.12576 D15 2.99321 0.00030 -0.00959 -0.03222 -0.04004 2.95318 D16 0.93749 0.00297 0.02657 0.03882 0.06543 1.00292 D17 0.72242 -0.00075 0.00101 0.01816 0.01953 0.74195 D18 -2.44530 0.00004 0.01157 0.01332 0.02485 -2.42045 D19 3.04203 -0.00128 -0.00743 -0.01029 -0.01720 3.02483 D20 -0.12569 -0.00049 0.00313 -0.01513 -0.01188 -0.13757 D21 -1.17935 -0.00175 -0.00326 -0.00765 -0.01045 -1.18980 D22 1.93612 -0.00097 0.00730 -0.01249 -0.00513 1.93099 D23 -3.06310 -0.00063 -0.03017 -0.00796 -0.03817 -3.10127 D24 0.08423 -0.00052 -0.04750 -0.02622 -0.07413 0.01010 D25 -1.05659 -0.00130 -0.04361 0.00693 -0.03633 -1.09292 D26 2.09074 -0.00118 -0.06094 -0.01133 -0.07229 2.01845 D27 0.91834 0.00039 -0.02170 0.01997 -0.00150 0.91684 D28 -2.21751 0.00050 -0.03903 0.00171 -0.03746 -2.25497 D29 0.80362 0.00200 0.05894 0.03466 0.09179 0.89541 D30 2.96230 0.00136 0.04140 0.03482 0.07424 3.03654 D31 -1.20785 0.00166 0.03845 0.03119 0.06842 -1.13943 D32 -0.99409 0.00122 0.01463 -0.00366 0.01083 -0.98326 D33 2.09785 0.00097 0.03080 0.00690 0.03774 2.13560 D34 2.98746 0.00189 0.02308 0.02050 0.04288 3.03034 D35 -0.20378 0.00165 0.03926 0.03105 0.06979 -0.13398 D36 1.04934 0.00031 0.01255 -0.00036 0.01132 1.06066 D37 -2.14190 0.00006 0.02872 0.01019 0.03823 -2.10366 D38 0.19594 -0.00352 -0.04705 -0.04439 -0.09077 0.10517 D39 -1.83968 0.00771 -0.03847 0.08926 0.04933 -1.79035 D40 0.18328 0.00015 -0.00685 -0.01401 -0.02120 0.16208 D41 -2.93166 -0.00064 -0.01748 -0.00910 -0.02658 -2.95824 D42 -2.90608 0.00033 -0.02342 -0.02556 -0.04959 -2.95567 D43 0.26216 -0.00046 -0.03405 -0.02064 -0.05497 0.20719 D44 -3.10774 0.00013 0.01043 -0.02381 -0.01348 -3.12122 D45 0.04441 0.00001 0.01137 -0.03852 -0.02724 0.01717 D46 -0.02374 -0.00010 0.02890 -0.01116 0.01784 -0.00590 D47 3.12841 -0.00022 0.02985 -0.02587 0.00408 3.13249 D48 -3.12260 -0.00028 -0.01369 0.01586 0.00236 -3.12024 D49 0.03648 -0.00065 -0.00997 -0.00606 -0.01584 0.02064 D50 -0.00980 0.00053 -0.00202 0.01010 0.00789 -0.00191 D51 -3.13391 0.00016 0.00169 -0.01182 -0.01031 3.13896 Item Value Threshold Converged? Maximum Force 0.011192 0.000450 NO RMS Force 0.002583 0.000300 NO Maximum Displacement 0.177965 0.001800 NO RMS Displacement 0.036597 0.001200 NO Predicted change in Energy=-2.648649D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714395 0.341813 -0.168692 2 6 0 -0.233755 0.178306 -0.289229 3 6 0 -1.099922 2.663015 -0.127704 4 6 0 -2.166491 1.600179 -0.080689 5 1 0 -2.321255 -0.553303 -0.078743 6 1 0 -3.196540 1.903290 0.046460 7 1 0 -1.467169 3.701965 -0.014932 8 1 0 0.092727 -0.873473 -0.343580 9 16 0 0.441654 0.975764 1.304471 10 8 0 -0.277061 0.343491 2.390593 11 8 0 -0.221635 2.504788 1.011743 12 6 0 -0.235941 2.424052 -1.366115 13 6 0 0.340645 1.056049 -1.367509 14 6 0 -0.074723 3.348596 -2.310619 15 1 0 0.515507 3.198799 -3.204160 16 1 0 -0.523677 4.331591 -2.267514 17 6 0 1.288393 0.634406 -2.210594 18 1 0 1.725431 1.256566 -2.977841 19 1 0 1.702024 -0.362747 -2.200678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494510 0.000000 3 C 2.401507 2.636306 0.000000 4 C 1.340007 2.408460 1.506453 0.000000 5 H 1.085174 2.221985 3.440749 2.159037 0.000000 6 H 2.163621 3.444757 2.236811 1.081224 2.610871 7 H 3.372742 3.743357 1.107703 2.216051 4.340604 8 H 2.184764 1.102626 3.738416 3.360376 2.449481 9 S 2.687127 1.905780 2.697109 3.018441 3.447462 10 O 2.935280 2.685257 3.521237 3.355062 3.328752 11 O 2.881011 2.665557 1.447330 2.407113 3.866457 12 C 2.820526 2.490594 1.528799 2.461322 3.856229 13 C 2.484046 1.504345 2.488913 2.870142 3.366993 14 C 4.039446 3.763249 2.507224 3.522080 5.025236 15 H 4.727462 4.263987 3.515857 4.416420 5.647452 16 H 4.662745 4.609494 2.773984 3.865444 5.646609 17 C 3.643036 2.493311 3.762676 4.171982 4.357178 18 H 4.534368 3.497096 4.252528 4.864012 5.296797 19 H 4.036990 2.773736 4.615555 4.828336 4.552548 6 7 8 9 10 6 H 0.000000 7 H 2.495942 0.000000 8 H 4.322247 4.845195 0.000000 9 S 3.959716 3.580028 2.501499 0.000000 10 O 4.056019 4.299099 3.015534 1.447750 0.000000 11 O 3.184907 2.009639 3.653542 1.692205 2.564274 12 C 3.321401 2.230399 3.468035 3.112668 4.294564 13 C 3.902410 3.478294 2.198396 2.675094 3.874613 14 C 4.170189 2.708128 4.660809 4.354980 5.583277 15 H 5.101389 3.788846 4.994503 5.027434 6.331051 16 H 4.288977 2.522049 5.583383 4.995249 6.137077 17 C 5.178705 4.671614 2.681241 3.631690 4.868900 18 H 5.812955 4.995148 3.760601 4.479412 5.802048 19 H 5.846407 5.598495 2.509879 3.958056 5.049288 11 12 13 14 15 11 O 0.000000 12 C 2.379272 0.000000 13 C 2.841804 1.484549 0.000000 14 C 3.430989 1.331488 2.513515 0.000000 15 H 4.335766 2.131506 2.827586 1.081307 0.000000 16 H 3.765895 2.129323 3.505173 1.081525 1.800118 17 C 4.020195 2.497914 1.336713 3.038901 2.856683 18 H 4.611497 2.794220 2.133309 2.839424 2.299436 19 H 4.716234 3.495490 2.135533 4.116185 3.885795 16 17 18 19 16 H 0.000000 17 C 4.117768 0.000000 18 H 3.875414 1.080164 0.000000 19 H 5.195673 1.079584 1.796303 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543123 -0.193242 1.704913 2 6 0 -0.321520 0.939964 0.756074 3 6 0 0.395771 -1.440950 -0.119625 4 6 0 -0.187107 -1.409371 1.269136 5 1 0 -1.045545 0.017479 2.643407 6 1 0 -0.307099 -2.341695 1.803382 7 1 0 0.653778 -2.449677 -0.497658 8 1 0 -0.642711 1.917893 1.151392 9 16 0 -1.386992 0.480384 -0.755729 10 8 0 -2.710309 0.213937 -0.232451 11 8 0 -0.602800 -0.987139 -1.063912 12 6 0 1.536210 -0.425012 -0.186654 13 6 0 1.073123 0.933637 0.192174 14 6 0 2.777996 -0.770062 -0.520974 15 1 0 3.605733 -0.075305 -0.558267 16 1 0 3.068195 -1.778624 -0.782283 17 6 0 1.791230 2.049992 0.034462 18 1 0 2.786003 2.066149 -0.386155 19 1 0 1.442908 3.033511 0.311704 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6789139 0.9817157 0.8636142 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 351.6116333372 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\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy Product Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.001869 0.007016 0.005637 Ang= 1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332903980554E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9990 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 0.002831818 -0.004916544 0.002782037 2 6 0.003070107 0.001931004 0.004580873 3 6 0.000722974 0.000898970 0.000427714 4 6 -0.001897748 0.003762285 -0.000288907 5 1 -0.000409290 0.000657908 -0.001747639 6 1 0.000375978 -0.000949400 -0.000030810 7 1 -0.000189937 0.000260067 -0.000116187 8 1 -0.000281329 -0.000122570 -0.000857468 9 16 -0.005289510 0.001861267 -0.013233579 10 8 -0.001261394 -0.005510933 0.008409691 11 8 0.001936535 0.003527813 0.000890008 12 6 -0.001255276 -0.000904376 0.001425520 13 6 0.001361313 -0.001027675 -0.001686365 14 6 0.000648762 0.000792931 -0.001576487 15 1 0.000226438 -0.000377555 0.000017822 16 1 0.000017086 -0.000012974 0.000354073 17 6 0.000121835 -0.000048000 0.000694336 18 1 -0.000287704 0.000397971 -0.000153582 19 1 -0.000440657 -0.000220190 0.000108948 ------------------------------------------------------------------- Cartesian Forces: Max 0.013233579 RMS 0.002779511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009342042 RMS 0.001462119 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -2.07D-03 DEPred=-2.65D-03 R= 7.83D-01 TightC=F SS= 1.41D+00 RLast= 3.47D-01 DXNew= 4.0363D+00 1.0395D+00 Trust test= 7.83D-01 RLast= 3.47D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00479 0.00696 0.00863 0.01022 0.01333 Eigenvalues --- 0.01639 0.02292 0.02564 0.02660 0.02689 Eigenvalues --- 0.02754 0.02811 0.04669 0.04928 0.07106 Eigenvalues --- 0.07743 0.08083 0.09347 0.10586 0.12162 Eigenvalues --- 0.13093 0.13762 0.15913 0.15992 0.16000 Eigenvalues --- 0.16002 0.16059 0.17814 0.20353 0.24327 Eigenvalues --- 0.24968 0.26256 0.27406 0.27846 0.29046 Eigenvalues --- 0.29421 0.30283 0.30897 0.31244 0.31579 Eigenvalues --- 0.31751 0.33677 0.36845 0.37230 0.37234 Eigenvalues --- 0.37241 0.38786 0.53910 0.60199 0.71857 Eigenvalues --- 0.92597 RFO step: Lambda=-1.71374897D-03 EMin= 4.78815513D-03 Quartic linear search produced a step of -0.16138. Iteration 1 RMS(Cart)= 0.03555208 RMS(Int)= 0.00179288 Iteration 2 RMS(Cart)= 0.00175301 RMS(Int)= 0.00031006 Iteration 3 RMS(Cart)= 0.00000222 RMS(Int)= 0.00031006 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82421 -0.00118 0.00015 -0.00597 -0.00562 2.81859 R2 2.53225 0.00409 0.00370 0.00287 0.00673 2.53898 R3 2.05068 -0.00046 0.00006 -0.00043 -0.00037 2.05031 R4 2.08366 0.00008 -0.00367 0.01427 0.01060 2.09426 R5 3.60140 -0.00575 0.00580 -0.04918 -0.04325 3.55816 R6 2.84280 -0.00015 -0.00182 0.00305 0.00104 2.84384 R7 2.84678 0.00103 0.00061 0.00290 0.00345 2.85024 R8 2.09326 0.00030 -0.00161 0.00586 0.00424 2.09750 R9 2.73506 0.00025 0.00451 -0.00885 -0.00435 2.73071 R10 2.88901 0.00078 0.00188 -0.00348 -0.00174 2.88727 R11 2.04322 -0.00063 -0.00056 0.00196 0.00141 2.04462 R12 2.73585 0.00934 -0.00190 0.01069 0.00879 2.74464 R13 3.19780 0.00154 -0.00815 0.01947 0.01155 3.20935 R14 2.80539 0.00048 -0.00036 0.00368 0.00294 2.80833 R15 2.51615 0.00124 0.00012 0.00231 0.00243 2.51858 R16 2.52602 -0.00088 0.00039 -0.00255 -0.00216 2.52386 R17 2.04338 0.00016 0.00002 0.00004 0.00005 2.04343 R18 2.04379 0.00000 -0.00020 0.00076 0.00056 2.04435 R19 2.04121 0.00022 -0.00013 0.00078 0.00065 2.04187 R20 2.04012 0.00004 -0.00022 0.00091 0.00069 2.04081 A1 2.02894 -0.00028 0.00039 -0.00280 -0.00245 2.02649 A2 2.06063 0.00075 -0.00324 0.01783 0.01463 2.07526 A3 2.19012 -0.00039 0.00322 -0.01425 -0.01104 2.17908 A4 1.98415 0.00004 0.00228 -0.00377 -0.00153 1.98262 A5 1.81098 -0.00094 -0.00395 0.00332 -0.00080 1.81019 A6 1.95224 0.00043 -0.00094 0.00431 0.00345 1.95569 A7 1.91286 0.00104 -0.00250 0.03065 0.02818 1.94104 A8 1.99125 -0.00070 0.00373 -0.02352 -0.01993 1.97133 A9 1.79254 0.00016 0.00008 -0.00678 -0.00653 1.78601 A10 2.00846 0.00049 0.00269 -0.00908 -0.00617 2.00229 A11 1.90492 0.00016 0.00305 -0.02315 -0.02042 1.88449 A12 1.89138 -0.00086 -0.00216 0.00651 0.00453 1.89591 A13 1.79628 -0.00004 -0.00321 0.01877 0.01563 1.81191 A14 2.00032 0.00032 0.00404 -0.01441 -0.01071 1.98961 A15 1.85220 -0.00004 -0.00511 0.02355 0.01859 1.87079 A16 2.00603 -0.00002 0.00057 0.00412 0.00432 2.01035 A17 2.20483 -0.00080 0.00266 -0.01782 -0.01509 2.18974 A18 2.07188 0.00083 -0.00316 0.01271 0.00958 2.08146 A19 1.84282 0.00234 0.01734 0.00997 0.02559 1.86841 A20 1.66546 0.00322 0.00098 0.02803 0.02864 1.69409 A21 1.90689 0.00198 0.01104 0.05613 0.06622 1.97311 A22 2.06329 -0.00287 0.00155 -0.02983 -0.02822 2.03507 A23 1.94367 0.00082 -0.00052 0.00975 0.00912 1.95279 A24 2.13473 0.00082 -0.00017 0.00116 0.00097 2.13569 A25 2.20454 -0.00163 0.00054 -0.01036 -0.00984 2.19470 A26 1.97001 0.00009 0.00282 -0.00760 -0.00482 1.96519 A27 2.13976 -0.00023 -0.00120 0.00206 0.00089 2.14064 A28 2.17321 0.00013 -0.00164 0.00562 0.00399 2.17721 A29 2.16046 -0.00034 0.00074 -0.00506 -0.00432 2.15613 A30 2.15625 -0.00014 0.00063 -0.00347 -0.00285 2.15340 A31 1.96648 0.00049 -0.00137 0.00854 0.00717 1.97364 A32 2.15698 -0.00031 0.00107 -0.00606 -0.00501 2.15197 A33 2.16181 -0.00025 0.00023 -0.00273 -0.00252 2.15929 A34 1.96439 0.00056 -0.00131 0.00880 0.00748 1.97187 D1 3.12654 0.00075 -0.00444 0.02370 0.01937 -3.13728 D2 1.04991 0.00006 -0.00008 -0.01356 -0.01355 1.03636 D3 -0.87014 0.00019 0.00219 -0.00921 -0.00702 -0.87716 D4 0.06963 -0.00020 -0.01023 0.01502 0.00468 0.07431 D5 -2.00699 -0.00088 -0.00586 -0.02223 -0.02824 -2.03524 D6 2.35614 -0.00076 -0.00359 -0.01789 -0.02171 2.33443 D7 0.00744 -0.00032 -0.00066 0.00907 0.00843 0.01587 D8 -3.10124 -0.00061 -0.00700 0.04507 0.03790 -3.06334 D9 3.05724 0.00077 0.00540 0.02029 0.02554 3.08278 D10 -0.05145 0.00049 -0.00094 0.05628 0.05502 0.00357 D11 0.91774 0.00217 0.00890 0.10561 0.11470 1.03244 D12 -1.03251 -0.00151 -0.00812 0.03451 0.02662 -1.00590 D13 -1.20717 0.00213 0.00964 0.09258 0.10227 -1.10490 D14 3.12576 -0.00156 -0.00738 0.02148 0.01419 3.13995 D15 2.95318 0.00235 0.00646 0.10895 0.11567 3.06884 D16 1.00292 -0.00134 -0.01056 0.03785 0.02758 1.03051 D17 0.74195 0.00020 -0.00315 0.01539 0.01227 0.75422 D18 -2.42045 0.00015 -0.00401 0.01973 0.01566 -2.40478 D19 3.02483 0.00002 0.00278 -0.00750 -0.00463 3.02020 D20 -0.13757 -0.00003 0.00192 -0.00316 -0.00123 -0.13880 D21 -1.18980 0.00102 0.00169 0.01338 0.01520 -1.17460 D22 1.93099 0.00098 0.00083 0.01772 0.01859 1.94958 D23 -3.10127 -0.00040 0.00616 -0.04000 -0.03394 -3.13521 D24 0.01010 -0.00017 0.01196 -0.07367 -0.06195 -0.05185 D25 -1.09292 -0.00004 0.00586 -0.03758 -0.03173 -1.12464 D26 2.01845 0.00018 0.01167 -0.07125 -0.05973 1.95872 D27 0.91684 -0.00047 0.00024 -0.01846 -0.01821 0.89863 D28 -2.25497 -0.00024 0.00605 -0.05213 -0.04622 -2.30119 D29 0.89541 -0.00094 -0.01481 0.06664 0.05095 0.94636 D30 3.03654 -0.00031 -0.01198 0.05507 0.04223 3.07877 D31 -1.13943 0.00001 -0.01104 0.05799 0.04616 -1.09327 D32 -0.98326 0.00016 -0.00175 0.02371 0.02184 -0.96142 D33 2.13560 0.00040 -0.00609 0.04838 0.04237 2.17796 D34 3.03034 -0.00001 -0.00692 0.04226 0.03501 3.06535 D35 -0.13398 0.00023 -0.01126 0.06693 0.05553 -0.07845 D36 1.06066 -0.00009 -0.00183 0.01226 0.01003 1.07069 D37 -2.10366 0.00014 -0.00617 0.03693 0.03055 -2.07311 D38 0.10517 0.00127 0.01465 -0.06520 -0.05037 0.05481 D39 -1.79035 -0.00298 -0.00796 -0.09943 -0.10879 -1.89915 D40 0.16208 0.00041 0.00342 -0.01943 -0.01613 0.14594 D41 -2.95824 0.00046 0.00429 -0.02382 -0.01956 -2.97781 D42 -2.95567 0.00012 0.00800 -0.04551 -0.03768 -2.99335 D43 0.20719 0.00017 0.00887 -0.04990 -0.04111 0.16608 D44 -3.12122 -0.00021 0.00218 -0.01537 -0.01319 -3.13441 D45 0.01717 0.00000 0.00440 -0.00964 -0.00524 0.01193 D46 -0.00590 0.00010 -0.00288 0.01345 0.01056 0.00466 D47 3.13249 0.00031 -0.00066 0.01917 0.01851 -3.13219 D48 -3.12024 -0.00013 -0.00038 -0.00949 -0.00982 -3.13006 D49 0.02064 0.00028 0.00256 -0.00002 0.00259 0.02323 D50 -0.00191 -0.00018 -0.00127 -0.00479 -0.00611 -0.00802 D51 3.13896 0.00023 0.00166 0.00468 0.00629 -3.13793 Item Value Threshold Converged? Maximum Force 0.009342 0.000450 NO RMS Force 0.001462 0.000300 NO Maximum Displacement 0.218681 0.001800 NO RMS Displacement 0.035714 0.001200 NO Predicted change in Energy=-1.014867D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.717180 0.337596 -0.165409 2 6 0 -0.237891 0.185922 -0.281057 3 6 0 -1.121330 2.671937 -0.141516 4 6 0 -2.177767 1.597044 -0.082739 5 1 0 -2.331208 -0.553512 -0.087472 6 1 0 -3.210622 1.878700 0.073899 7 1 0 -1.509592 3.709029 -0.066172 8 1 0 0.095817 -0.868572 -0.350816 9 16 0 0.418529 1.006328 1.281422 10 8 0 -0.161340 0.299007 2.409660 11 8 0 -0.278854 2.533359 1.024304 12 6 0 -0.241682 2.425220 -1.366165 13 6 0 0.336186 1.056070 -1.366412 14 6 0 -0.044260 3.353835 -2.301571 15 1 0 0.568816 3.197581 -3.178504 16 1 0 -0.478424 4.343780 -2.258521 17 6 0 1.277219 0.627211 -2.211562 18 1 0 1.704022 1.245979 -2.987751 19 1 0 1.683382 -0.373370 -2.198951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491535 0.000000 3 C 2.409306 2.642008 0.000000 4 C 1.343571 2.407013 1.508280 0.000000 5 H 1.084978 2.228500 3.445322 2.156027 0.000000 6 H 2.159315 3.439276 2.245166 1.081968 2.591344 7 H 3.379276 3.751758 1.109948 2.215224 4.341055 8 H 2.185446 1.108235 3.749728 3.364567 2.461517 9 S 2.664916 1.882895 2.677717 2.991760 3.444999 10 O 3.008839 2.694180 3.613984 3.458747 3.416253 11 O 2.881940 2.686281 1.445028 2.389164 3.870010 12 C 2.824373 2.488359 1.527879 2.466066 3.856684 13 C 2.484939 1.504898 2.497148 2.874095 3.367704 14 C 4.057037 3.762399 2.508168 3.544205 5.039814 15 H 4.741733 4.256297 3.515137 4.437251 5.659974 16 H 4.686699 4.610424 2.773102 3.894400 5.668309 17 C 3.638275 2.493420 3.770813 4.172456 4.350472 18 H 4.527184 3.495846 4.256409 4.861134 5.285155 19 H 4.025492 2.771717 4.623131 4.823832 4.539573 6 7 8 9 10 6 H 0.000000 7 H 2.502644 0.000000 8 H 4.319772 4.859300 0.000000 9 S 3.922993 3.583051 2.506710 0.000000 10 O 4.153231 4.424453 3.008255 1.452402 0.000000 11 O 3.150732 2.021399 3.688424 1.698316 2.631606 12 C 3.344708 2.223903 3.463221 3.075524 4.334061 13 C 3.915489 3.483635 2.189397 2.649581 3.883219 14 C 4.224303 2.696363 4.653364 4.308457 5.616172 15 H 5.157686 3.777296 4.975254 4.971430 6.337384 16 H 4.356800 2.504518 5.580117 4.947151 6.184872 17 C 5.189439 4.676176 2.663730 3.616907 4.851068 18 H 5.824754 4.992951 3.743137 4.464948 5.788642 19 H 5.847131 5.604446 2.486200 3.951761 5.009430 11 12 13 14 15 11 O 0.000000 12 C 2.393202 0.000000 13 C 2.876835 1.486103 0.000000 14 C 3.433608 1.332775 2.509778 0.000000 15 H 4.338586 2.130263 2.814936 1.081336 0.000000 16 H 3.754250 2.129136 3.502640 1.081824 1.804675 17 C 4.065168 2.500918 1.335569 3.031318 2.836126 18 H 4.656794 2.793907 2.129737 2.823188 2.265796 19 H 4.763278 3.497357 2.133391 4.109420 3.866972 16 17 18 19 16 H 0.000000 17 C 4.110642 0.000000 18 H 3.858915 1.080510 0.000000 19 H 5.189264 1.079949 1.801366 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.545446 -0.180314 1.712400 2 6 0 -0.335969 0.936676 0.746414 3 6 0 0.419538 -1.452129 -0.092052 4 6 0 -0.175065 -1.401888 1.293167 5 1 0 -1.036041 0.028601 2.657307 6 1 0 -0.321226 -2.324181 1.839674 7 1 0 0.716902 -2.465661 -0.433100 8 1 0 -0.651333 1.925089 1.135993 9 16 0 -1.364985 0.433453 -0.747970 10 8 0 -2.737404 0.295491 -0.293103 11 8 0 -0.605314 -1.058742 -1.031749 12 6 0 1.536773 -0.413768 -0.181523 13 6 0 1.060918 0.945101 0.186635 14 6 0 2.778229 -0.731269 -0.547951 15 1 0 3.584436 -0.013435 -0.611445 16 1 0 3.081370 -1.734382 -0.816674 17 6 0 1.766919 2.067691 0.028212 18 1 0 2.766312 2.087017 -0.382084 19 1 0 1.405706 3.047125 0.304839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6659297 0.9823549 0.8617090 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 351.1639033170 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\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy Product Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006092 0.000924 -0.002906 Ang= 0.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337683324224E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9990 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 -0.000836719 0.000144976 0.001390705 2 6 0.000752207 -0.001728800 -0.000613018 3 6 -0.003908827 0.000894921 0.000132097 4 6 -0.001513749 -0.000106635 0.000176176 5 1 0.000597594 0.000067118 -0.000910583 6 1 0.000845424 0.000113067 -0.001373013 7 1 0.000584061 -0.000644357 0.000724421 8 1 -0.000780110 0.001534224 0.001378859 9 16 0.004925888 0.000692193 -0.000918889 10 8 -0.002379368 -0.000477717 0.001442477 11 8 0.001002913 -0.000952561 -0.000603288 12 6 0.001670545 -0.000518179 0.001039489 13 6 -0.001365193 0.001254675 -0.000978870 14 6 0.000185650 0.000124723 0.000069018 15 1 -0.000104898 0.000004830 -0.000224953 16 1 -0.000016394 -0.000208469 -0.000186076 17 6 -0.000021273 -0.000315912 -0.000442680 18 1 0.000314245 0.000002209 -0.000081200 19 1 0.000048005 0.000119694 -0.000020673 ------------------------------------------------------------------- Cartesian Forces: Max 0.004925888 RMS 0.001184324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002303135 RMS 0.000613644 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 17 18 19 DE= -4.78D-04 DEPred=-1.01D-03 R= 4.71D-01 Trust test= 4.71D-01 RLast= 3.23D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00472 0.00731 0.00973 0.01234 0.01316 Eigenvalues --- 0.01806 0.02351 0.02565 0.02660 0.02690 Eigenvalues --- 0.02776 0.02806 0.04758 0.05012 0.07219 Eigenvalues --- 0.07775 0.08084 0.09180 0.10655 0.12583 Eigenvalues --- 0.12948 0.13512 0.15926 0.15991 0.16000 Eigenvalues --- 0.16002 0.16041 0.18022 0.20403 0.23843 Eigenvalues --- 0.24947 0.26109 0.27493 0.27810 0.29121 Eigenvalues --- 0.29531 0.30561 0.30869 0.31236 0.31578 Eigenvalues --- 0.31741 0.32946 0.36846 0.37230 0.37233 Eigenvalues --- 0.37239 0.38773 0.53915 0.60146 0.71675 Eigenvalues --- 0.89632 RFO step: Lambda=-2.18752165D-04 EMin= 4.72274652D-03 Quartic linear search produced a step of -0.32764. Iteration 1 RMS(Cart)= 0.01516029 RMS(Int)= 0.00020873 Iteration 2 RMS(Cart)= 0.00020463 RMS(Int)= 0.00008882 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81859 0.00075 0.00184 -0.00176 0.00006 2.81865 R2 2.53898 -0.00003 -0.00221 0.00137 -0.00085 2.53814 R3 2.05031 -0.00046 0.00012 -0.00154 -0.00142 2.04889 R4 2.09426 -0.00178 -0.00347 -0.00367 -0.00715 2.08711 R5 3.55816 0.00083 0.01417 -0.00471 0.00943 3.56758 R6 2.84384 0.00065 -0.00034 0.00077 0.00046 2.84430 R7 2.85024 -0.00005 -0.00113 0.00062 -0.00049 2.84975 R8 2.09750 -0.00076 -0.00139 -0.00117 -0.00256 2.09493 R9 2.73071 0.00086 0.00143 -0.00024 0.00118 2.73188 R10 2.88727 0.00059 0.00057 0.00293 0.00354 2.89081 R11 2.04462 -0.00098 -0.00046 -0.00229 -0.00275 2.04187 R12 2.74464 0.00230 -0.00288 0.00474 0.00186 2.74650 R13 3.20935 0.00017 -0.00378 -0.00061 -0.00446 3.20489 R14 2.80833 -0.00088 -0.00096 0.00010 -0.00079 2.80754 R15 2.51858 0.00019 -0.00080 0.00182 0.00102 2.51960 R16 2.52386 0.00065 0.00071 0.00071 0.00142 2.52528 R17 2.04343 0.00012 -0.00002 0.00043 0.00041 2.04384 R18 2.04435 -0.00019 -0.00019 -0.00032 -0.00050 2.04385 R19 2.04187 0.00018 -0.00021 0.00064 0.00042 2.04229 R20 2.04081 -0.00009 -0.00023 -0.00005 -0.00028 2.04053 A1 2.02649 0.00045 0.00080 0.00127 0.00201 2.02850 A2 2.07526 -0.00073 -0.00479 0.00161 -0.00335 2.07191 A3 2.17908 0.00029 0.00362 -0.00058 0.00289 2.18197 A4 1.98262 -0.00039 0.00050 -0.00223 -0.00169 1.98093 A5 1.81019 0.00117 0.00026 0.00391 0.00424 1.81442 A6 1.95569 -0.00057 -0.00113 -0.00525 -0.00639 1.94930 A7 1.94104 -0.00070 -0.00923 -0.00054 -0.00980 1.93124 A8 1.97133 0.00078 0.00653 0.00223 0.00881 1.98014 A9 1.78601 -0.00028 0.00214 0.00258 0.00468 1.79069 A10 2.00229 -0.00007 0.00202 0.00230 0.00427 2.00656 A11 1.88449 0.00095 0.00669 0.00637 0.01314 1.89763 A12 1.89591 -0.00001 -0.00148 -0.00232 -0.00386 1.89205 A13 1.81191 0.00011 -0.00512 -0.00176 -0.00693 1.80498 A14 1.98961 0.00027 0.00351 0.00376 0.00733 1.99695 A15 1.87079 -0.00128 -0.00609 -0.00891 -0.01500 1.85579 A16 2.01035 -0.00055 -0.00141 0.00037 -0.00098 2.00937 A17 2.18974 0.00057 0.00494 -0.00235 0.00250 2.19224 A18 2.08146 -0.00002 -0.00314 0.00274 -0.00049 2.08096 A19 1.86841 -0.00049 -0.00838 -0.00180 -0.00972 1.85869 A20 1.69409 -0.00093 -0.00938 0.00104 -0.00819 1.68590 A21 1.97311 -0.00109 -0.02169 0.00027 -0.02108 1.95203 A22 2.03507 0.00093 0.00925 0.00141 0.01065 2.04573 A23 1.95279 0.00034 -0.00299 0.00281 -0.00019 1.95260 A24 2.13569 0.00017 -0.00032 0.00170 0.00140 2.13710 A25 2.19470 -0.00051 0.00322 -0.00452 -0.00127 2.19342 A26 1.96519 -0.00014 0.00158 0.00012 0.00166 1.96686 A27 2.14064 0.00001 -0.00029 -0.00066 -0.00093 2.13971 A28 2.17721 0.00012 -0.00131 0.00058 -0.00071 2.17649 A29 2.15613 0.00006 0.00142 -0.00067 0.00074 2.15688 A30 2.15340 0.00008 0.00093 -0.00012 0.00081 2.15421 A31 1.97364 -0.00014 -0.00235 0.00081 -0.00154 1.97210 A32 2.15197 0.00023 0.00164 0.00001 0.00166 2.15363 A33 2.15929 -0.00004 0.00083 -0.00076 0.00007 2.15936 A34 1.97187 -0.00019 -0.00245 0.00074 -0.00171 1.97016 D1 -3.13728 -0.00041 -0.00635 0.00381 -0.00256 -3.13984 D2 1.03636 -0.00011 0.00444 0.00312 0.00754 1.04391 D3 -0.87716 -0.00017 0.00230 0.00025 0.00257 -0.87459 D4 0.07431 -0.00068 -0.00153 -0.03033 -0.03180 0.04251 D5 -2.03524 -0.00038 0.00925 -0.03102 -0.02170 -2.05693 D6 2.33443 -0.00044 0.00711 -0.03390 -0.02667 2.30776 D7 0.01587 -0.00027 -0.00276 -0.01100 -0.01377 0.00210 D8 -3.06334 -0.00021 -0.01242 -0.02560 -0.03799 -3.10134 D9 3.08278 -0.00003 -0.00837 0.02554 0.01726 3.10005 D10 0.00357 0.00004 -0.01803 0.01094 -0.00696 -0.00339 D11 1.03244 -0.00084 -0.03758 0.00421 -0.03346 0.99898 D12 -1.00590 0.00087 -0.00872 0.00402 -0.00473 -1.01062 D13 -1.10490 -0.00072 -0.03351 0.00476 -0.02879 -1.13369 D14 3.13995 0.00099 -0.00465 0.00457 -0.00005 3.13989 D15 3.06884 -0.00113 -0.03790 0.00090 -0.03708 3.03176 D16 1.03051 0.00057 -0.00904 0.00070 -0.00834 1.02216 D17 0.75422 0.00051 -0.00402 0.01765 0.01364 0.76786 D18 -2.40478 0.00032 -0.00513 0.01983 0.01472 -2.39007 D19 3.02020 0.00015 0.00152 0.01183 0.01332 3.03352 D20 -0.13880 -0.00005 0.00040 0.01401 0.01440 -0.12440 D21 -1.17460 -0.00047 -0.00498 0.01387 0.00886 -1.16574 D22 1.94958 -0.00067 -0.00609 0.01604 0.00994 1.95952 D23 -3.13521 0.00057 0.01112 0.01067 0.02177 -3.11344 D24 -0.05185 0.00054 0.02030 0.02411 0.04446 -0.00739 D25 -1.12464 0.00130 0.01039 0.01402 0.02441 -1.10023 D26 1.95872 0.00126 0.01957 0.02746 0.04710 2.00581 D27 0.89863 0.00028 0.00597 0.00570 0.01164 0.91028 D28 -2.30119 0.00024 0.01514 0.01914 0.03433 -2.26686 D29 0.94636 -0.00021 -0.01669 -0.00428 -0.02081 0.92555 D30 3.07877 0.00023 -0.01384 0.00060 -0.01308 3.06569 D31 -1.09327 -0.00001 -0.01512 -0.00019 -0.01508 -1.10835 D32 -0.96142 -0.00008 -0.00716 0.01276 0.00563 -0.95579 D33 2.17796 -0.00040 -0.01388 0.01019 -0.00374 2.17422 D34 3.06535 -0.00018 -0.01147 0.00862 -0.00277 3.06258 D35 -0.07845 -0.00051 -0.01820 0.00604 -0.01214 -0.09059 D36 1.07069 0.00035 -0.00329 0.01432 0.01116 1.08185 D37 -2.07311 0.00002 -0.01001 0.01175 0.00179 -2.07132 D38 0.05481 -0.00013 0.01650 -0.00175 0.01466 0.06946 D39 -1.89915 0.00123 0.03564 -0.00034 0.03567 -1.86348 D40 0.14594 -0.00075 0.00529 -0.02185 -0.01655 0.12940 D41 -2.97781 -0.00055 0.00641 -0.02407 -0.01765 -2.99546 D42 -2.99335 -0.00041 0.01234 -0.01918 -0.00682 -3.00017 D43 0.16608 -0.00021 0.01347 -0.02140 -0.00792 0.15816 D44 -3.13441 0.00035 0.00432 0.00539 0.00971 -3.12470 D45 0.01193 0.00004 0.00172 0.00218 0.00389 0.01582 D46 0.00466 -0.00002 -0.00346 0.00246 -0.00099 0.00367 D47 -3.13219 -0.00033 -0.00606 -0.00076 -0.00681 -3.13900 D48 -3.13006 0.00026 0.00322 -0.00019 0.00302 -3.12704 D49 0.02323 0.00006 -0.00085 0.00130 0.00045 0.02367 D50 -0.00802 0.00003 0.00200 0.00224 0.00425 -0.00377 D51 -3.13793 -0.00016 -0.00206 0.00374 0.00168 -3.13625 Item Value Threshold Converged? Maximum Force 0.002303 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.075800 0.001800 NO RMS Displacement 0.015182 0.001200 NO Predicted change in Energy=-2.501787D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.708954 0.334610 -0.159246 2 6 0 -0.229086 0.186804 -0.272870 3 6 0 -1.122761 2.670007 -0.134445 4 6 0 -2.176013 1.591815 -0.086630 5 1 0 -2.318936 -0.559960 -0.102558 6 1 0 -3.212644 1.871819 0.033787 7 1 0 -1.508753 3.705472 -0.046152 8 1 0 0.105328 -0.864186 -0.331224 9 16 0 0.432297 1.010069 1.292030 10 8 0 -0.187540 0.323450 2.413050 11 8 0 -0.264723 2.532198 1.020841 12 6 0 -0.238136 2.427148 -1.358615 13 6 0 0.334528 1.056280 -1.364564 14 6 0 -0.040918 3.356269 -2.294335 15 1 0 0.568142 3.199315 -3.174203 16 1 0 -0.475070 4.345964 -2.252088 17 6 0 1.264054 0.623761 -2.221690 18 1 0 1.686961 1.240708 -3.001763 19 1 0 1.666044 -0.378399 -2.214658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491565 0.000000 3 C 2.407969 2.642748 0.000000 4 C 1.343123 2.408167 1.508020 0.000000 5 H 1.084226 2.225788 3.444493 2.156574 0.000000 6 H 2.159017 3.440194 2.243438 1.080512 2.594389 7 H 3.378695 3.750997 1.108591 2.216850 4.342060 8 H 2.181355 1.104453 3.746657 3.360994 2.453955 9 S 2.673462 1.887883 2.684852 3.007061 3.461090 10 O 2.988567 2.689714 3.587576 3.436739 3.413436 11 O 2.882325 2.678775 1.445651 2.400801 3.878563 12 C 2.824979 2.489592 1.529750 2.463960 3.851003 13 C 2.479802 1.505140 2.498199 2.867530 3.353470 14 C 4.058494 3.763939 2.511267 3.542018 5.032902 15 H 4.741483 4.257761 3.518443 4.432556 5.648218 16 H 4.689714 4.612638 2.777183 3.894580 5.664663 17 C 3.629884 2.493651 3.773671 4.162892 4.327785 18 H 4.520305 3.496971 4.261331 4.852200 5.262604 19 H 4.015434 2.771554 4.625743 4.813694 4.513756 6 7 8 9 10 6 H 0.000000 7 H 2.504379 0.000000 8 H 4.316005 4.854719 0.000000 9 S 3.951124 3.581006 2.500938 0.000000 10 O 4.148444 4.385357 3.004545 1.453386 0.000000 11 O 3.178145 2.015604 3.674295 1.695953 2.612043 12 C 3.330897 2.229606 3.465022 3.079531 4.318977 13 C 3.899092 3.486276 2.192832 2.658794 3.883293 14 C 4.205186 2.707547 4.656977 4.311682 5.601693 15 H 5.133009 3.788719 4.980839 4.975790 6.329221 16 H 4.340614 2.518905 5.583211 4.950988 6.166588 17 C 5.165815 4.681706 2.670298 3.631429 4.866017 18 H 5.798189 5.002328 3.750189 4.479289 5.803043 19 H 5.824138 5.608900 2.493821 3.968228 5.034287 11 12 13 14 15 11 O 0.000000 12 C 2.381923 0.000000 13 C 2.868379 1.485685 0.000000 14 C 3.423386 1.333316 2.509060 0.000000 15 H 4.328637 2.131357 2.814599 1.081553 0.000000 16 H 3.747807 2.129856 3.502167 1.081559 1.803716 17 C 4.061194 2.500735 1.336321 3.028998 2.832852 18 H 4.653855 2.795277 2.131551 2.821634 2.262218 19 H 4.761081 3.497114 2.133986 4.107044 3.863438 16 17 18 19 16 H 0.000000 17 C 4.108561 0.000000 18 H 3.857332 1.080735 0.000000 19 H 5.187040 1.079801 1.800411 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544798 -0.158079 1.712588 2 6 0 -0.333241 0.947952 0.734474 3 6 0 0.406639 -1.455052 -0.079322 4 6 0 -0.174156 -1.384867 1.310598 5 1 0 -1.012786 0.070058 2.663633 6 1 0 -0.291017 -2.295566 1.880226 7 1 0 0.685716 -2.472745 -0.419016 8 1 0 -0.651492 1.936093 1.111448 9 16 0 -1.370058 0.439600 -0.759077 10 8 0 -2.731472 0.272153 -0.278615 11 8 0 -0.607623 -1.051413 -1.027085 12 6 0 1.530273 -0.422483 -0.186012 13 6 0 1.066230 0.940448 0.180516 14 6 0 2.769433 -0.749177 -0.554094 15 1 0 3.580902 -0.037280 -0.621009 16 1 0 3.067431 -1.755331 -0.816049 17 6 0 1.785450 2.056116 0.026367 18 1 0 2.786009 2.067154 -0.381980 19 1 0 1.433951 3.038949 0.302880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6670277 0.9811529 0.8633391 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 351.2619687153 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\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy Product Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003499 -0.001031 0.001815 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340467272241E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9990 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 -0.000848206 -0.000183278 -0.000292908 2 6 0.001550541 0.000282289 0.001295638 3 6 -0.000922331 -0.000014692 -0.000333519 4 6 -0.000488714 0.000436135 0.000028463 5 1 0.000208448 -0.000071450 -0.000055073 6 1 0.000311035 0.000144264 -0.000258740 7 1 0.000158459 -0.000268773 0.000108742 8 1 -0.000059362 0.000035625 0.000472418 9 16 0.000509808 0.000022087 -0.002884229 10 8 -0.000908542 -0.000947807 0.001947078 11 8 0.000719275 0.000304925 0.000558691 12 6 0.000082540 0.000206870 -0.000254070 13 6 0.000100787 0.000501266 -0.001075918 14 6 -0.000161534 -0.000390443 0.000411388 15 1 0.000082041 0.000013504 0.000078482 16 1 0.000008948 -0.000118790 0.000014696 17 6 -0.000361095 0.000006426 0.000171472 18 1 0.000039969 -0.000004145 0.000023662 19 1 -0.000022068 0.000045987 0.000043726 ------------------------------------------------------------------- Cartesian Forces: Max 0.002884229 RMS 0.000649671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002337056 RMS 0.000329682 Search for a local minimum. Step number 20 out of a maximum of 114 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 17 18 19 20 DE= -2.78D-04 DEPred=-2.50D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 4.0363D+00 4.2940D-01 Trust test= 1.11D+00 RLast= 1.43D-01 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00462 0.00726 0.00973 0.01171 0.01406 Eigenvalues --- 0.01712 0.02363 0.02565 0.02659 0.02703 Eigenvalues --- 0.02780 0.02799 0.04776 0.04973 0.07209 Eigenvalues --- 0.07670 0.08077 0.09618 0.10937 0.12395 Eigenvalues --- 0.13202 0.13315 0.15956 0.16001 0.16001 Eigenvalues --- 0.16003 0.16079 0.18016 0.20208 0.23582 Eigenvalues --- 0.24916 0.26360 0.27507 0.27921 0.29066 Eigenvalues --- 0.29574 0.30172 0.30877 0.31267 0.31585 Eigenvalues --- 0.31692 0.32408 0.36848 0.37225 0.37231 Eigenvalues --- 0.37239 0.38767 0.53908 0.60700 0.71726 Eigenvalues --- 0.86255 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 RFO step: Lambda=-2.15355868D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11085 -0.11085 Iteration 1 RMS(Cart)= 0.00937582 RMS(Int)= 0.00002772 Iteration 2 RMS(Cart)= 0.00004214 RMS(Int)= 0.00000900 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81865 0.00079 0.00001 0.00339 0.00340 2.82205 R2 2.53814 0.00037 -0.00009 0.00017 0.00009 2.53823 R3 2.04889 -0.00006 -0.00016 -0.00027 -0.00043 2.04846 R4 2.08711 -0.00008 -0.00079 0.00087 0.00008 2.08719 R5 3.56758 -0.00108 0.00104 -0.00959 -0.00855 3.55904 R6 2.84430 0.00049 0.00005 0.00243 0.00248 2.84678 R7 2.84975 -0.00019 -0.00005 -0.00125 -0.00130 2.84845 R8 2.09493 -0.00030 -0.00028 -0.00088 -0.00116 2.09377 R9 2.73188 0.00078 0.00013 0.00282 0.00295 2.73484 R10 2.89081 -0.00002 0.00039 -0.00025 0.00014 2.89095 R11 2.04187 -0.00029 -0.00031 -0.00088 -0.00119 2.04068 R12 2.74650 0.00234 0.00021 0.00448 0.00468 2.75118 R13 3.20489 0.00026 -0.00049 0.00016 -0.00034 3.20455 R14 2.80754 -0.00029 -0.00009 -0.00003 -0.00013 2.80740 R15 2.51960 -0.00071 0.00011 -0.00120 -0.00109 2.51852 R16 2.52528 -0.00041 0.00016 -0.00093 -0.00077 2.52451 R17 2.04384 -0.00002 0.00005 -0.00012 -0.00008 2.04376 R18 2.04385 -0.00011 -0.00006 -0.00039 -0.00044 2.04341 R19 2.04229 0.00000 0.00005 -0.00002 0.00003 2.04233 R20 2.04053 -0.00005 -0.00003 -0.00017 -0.00020 2.04033 A1 2.02850 -0.00004 0.00022 -0.00087 -0.00067 2.02783 A2 2.07191 -0.00020 -0.00037 0.00060 0.00022 2.07213 A3 2.18197 0.00024 0.00032 0.00024 0.00054 2.18252 A4 1.98093 -0.00003 -0.00019 -0.00080 -0.00098 1.97996 A5 1.81442 0.00029 0.00047 0.00327 0.00375 1.81817 A6 1.94930 -0.00036 -0.00071 -0.00512 -0.00584 1.94346 A7 1.93124 -0.00029 -0.00109 -0.00157 -0.00267 1.92857 A8 1.98014 0.00026 0.00098 0.00125 0.00223 1.98236 A9 1.79069 0.00014 0.00052 0.00363 0.00416 1.79485 A10 2.00656 -0.00009 0.00047 -0.00060 -0.00012 2.00644 A11 1.89763 0.00034 0.00146 0.00339 0.00484 1.90247 A12 1.89205 -0.00002 -0.00043 -0.00087 -0.00131 1.89074 A13 1.80498 0.00002 -0.00077 -0.00059 -0.00137 1.80361 A14 1.99695 0.00001 0.00081 -0.00018 0.00063 1.99757 A15 1.85579 -0.00025 -0.00166 -0.00085 -0.00250 1.85329 A16 2.00937 -0.00013 -0.00011 0.00007 -0.00005 2.00932 A17 2.19224 0.00028 0.00028 -0.00015 0.00012 2.19236 A18 2.08096 -0.00015 -0.00005 0.00005 -0.00001 2.08095 A19 1.85869 0.00033 -0.00108 0.00564 0.00455 1.86324 A20 1.68590 0.00025 -0.00091 0.00342 0.00250 1.68840 A21 1.95203 -0.00017 -0.00234 -0.00867 -0.01103 1.94100 A22 2.04573 -0.00029 0.00118 -0.00375 -0.00257 2.04315 A23 1.95260 0.00022 -0.00002 0.00127 0.00122 1.95382 A24 2.13710 -0.00010 0.00016 0.00003 0.00020 2.13730 A25 2.19342 -0.00012 -0.00014 -0.00126 -0.00139 2.19203 A26 1.96686 -0.00010 0.00018 -0.00123 -0.00108 1.96578 A27 2.13971 -0.00009 -0.00010 -0.00014 -0.00023 2.13948 A28 2.17649 0.00019 -0.00008 0.00138 0.00132 2.17782 A29 2.15688 -0.00001 0.00008 -0.00070 -0.00062 2.15626 A30 2.15421 -0.00003 0.00009 -0.00078 -0.00069 2.15352 A31 1.97210 0.00004 -0.00017 0.00148 0.00131 1.97341 A32 2.15363 0.00005 0.00018 -0.00034 -0.00016 2.15347 A33 2.15936 -0.00006 0.00001 -0.00090 -0.00090 2.15846 A34 1.97016 0.00001 -0.00019 0.00126 0.00107 1.97123 D1 -3.13984 -0.00021 -0.00028 -0.00204 -0.00233 3.14101 D2 1.04391 -0.00003 0.00084 -0.00181 -0.00098 1.04293 D3 -0.87459 -0.00019 0.00028 -0.00558 -0.00528 -0.87987 D4 0.04251 -0.00012 -0.00353 -0.00138 -0.00490 0.03760 D5 -2.05693 0.00006 -0.00241 -0.00115 -0.00355 -2.06049 D6 2.30776 -0.00010 -0.00296 -0.00492 -0.00786 2.29990 D7 0.00210 0.00005 -0.00153 -0.00036 -0.00188 0.00022 D8 -3.10134 0.00008 -0.00421 0.00053 -0.00368 -3.10502 D9 3.10005 -0.00006 0.00191 -0.00107 0.00086 3.10091 D10 -0.00339 -0.00003 -0.00077 -0.00017 -0.00094 -0.00433 D11 0.99898 0.00008 -0.00371 -0.00397 -0.00767 0.99130 D12 -1.01062 0.00008 -0.00052 0.00256 0.00203 -1.00859 D13 -1.13369 0.00009 -0.00319 -0.00415 -0.00734 -1.14103 D14 3.13989 0.00009 -0.00001 0.00238 0.00237 -3.14092 D15 3.03176 -0.00015 -0.00411 -0.00695 -0.01105 3.02071 D16 1.02216 -0.00015 -0.00093 -0.00042 -0.00134 1.02082 D17 0.76786 0.00024 0.00151 0.01095 0.01245 0.78031 D18 -2.39007 0.00014 0.00163 0.01198 0.01360 -2.37647 D19 3.03352 0.00010 0.00148 0.00635 0.00781 3.04134 D20 -0.12440 0.00000 0.00160 0.00738 0.00897 -0.11544 D21 -1.16574 -0.00003 0.00098 0.00735 0.00834 -1.15740 D22 1.95952 -0.00012 0.00110 0.00839 0.00949 1.96902 D23 -3.11344 0.00007 0.00241 0.00067 0.00308 -3.11036 D24 -0.00739 0.00006 0.00493 -0.00017 0.00476 -0.00264 D25 -1.10023 0.00027 0.00271 0.00186 0.00457 -1.09567 D26 2.00581 0.00026 0.00522 0.00102 0.00625 2.01206 D27 0.91028 0.00015 0.00129 0.00218 0.00346 0.91374 D28 -2.26686 0.00014 0.00381 0.00134 0.00514 -2.26172 D29 0.92555 -0.00008 -0.00231 0.00047 -0.00186 0.92370 D30 3.06569 0.00000 -0.00145 0.00114 -0.00033 3.06535 D31 -1.10835 -0.00010 -0.00167 0.00026 -0.00141 -1.10976 D32 -0.95579 -0.00027 0.00062 0.00341 0.00403 -0.95176 D33 2.17422 -0.00023 -0.00041 0.00763 0.00721 2.18144 D34 3.06258 -0.00014 -0.00031 0.00513 0.00482 3.06741 D35 -0.09059 -0.00009 -0.00135 0.00935 0.00801 -0.08258 D36 1.08185 -0.00001 0.00124 0.00648 0.00772 1.08957 D37 -2.07132 0.00004 0.00020 0.01070 0.01090 -2.06042 D38 0.06946 0.00019 0.00162 -0.00124 0.00038 0.06984 D39 -1.86348 -0.00024 0.00395 -0.00674 -0.00280 -1.86627 D40 0.12940 -0.00019 -0.00183 -0.01022 -0.01207 0.11733 D41 -2.99546 -0.00008 -0.00196 -0.01127 -0.01323 -3.00869 D42 -3.00017 -0.00023 -0.00076 -0.01462 -0.01538 -3.01555 D43 0.15816 -0.00013 -0.00088 -0.01566 -0.01654 0.14162 D44 -3.12470 -0.00012 0.00108 -0.00850 -0.00742 -3.13212 D45 0.01582 -0.00005 0.00043 -0.00463 -0.00420 0.01162 D46 0.00367 -0.00007 -0.00011 -0.00366 -0.00377 -0.00011 D47 -3.13900 0.00000 -0.00076 0.00021 -0.00055 -3.13955 D48 -3.12704 0.00009 0.00033 0.00054 0.00088 -3.12616 D49 0.02367 0.00003 0.00005 -0.00153 -0.00148 0.02220 D50 -0.00377 -0.00002 0.00047 0.00168 0.00215 -0.00162 D51 -3.13625 -0.00008 0.00019 -0.00040 -0.00021 -3.13645 Item Value Threshold Converged? Maximum Force 0.002337 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.030800 0.001800 NO RMS Displacement 0.009383 0.001200 NO Predicted change in Energy=-3.085184D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.705725 0.331458 -0.159649 2 6 0 -0.223158 0.188299 -0.267517 3 6 0 -1.126253 2.667916 -0.134386 4 6 0 -2.176496 1.587559 -0.091128 5 1 0 -2.313134 -0.564780 -0.106095 6 1 0 -3.214038 1.864963 0.021569 7 1 0 -1.515020 3.701715 -0.046442 8 1 0 0.114186 -0.862093 -0.320285 9 16 0 0.434610 1.014724 1.291781 10 8 0 -0.190487 0.339749 2.420145 11 8 0 -0.265844 2.535274 1.021698 12 6 0 -0.238330 2.427115 -1.356665 13 6 0 0.333158 1.055852 -1.366268 14 6 0 -0.034076 3.359155 -2.287138 15 1 0 0.582895 3.205160 -3.161952 16 1 0 -0.467573 4.348813 -2.243283 17 6 0 1.253726 0.619981 -2.230694 18 1 0 1.671686 1.235162 -3.014841 19 1 0 1.653694 -0.382877 -2.224181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493364 0.000000 3 C 2.407377 2.642311 0.000000 4 C 1.343171 2.409268 1.507334 0.000000 5 H 1.083999 2.227371 3.443807 2.156723 0.000000 6 H 2.158584 3.440950 2.242299 1.079883 2.594528 7 H 3.377546 3.749917 1.107978 2.215673 4.340913 8 H 2.182303 1.104495 3.746227 3.361626 2.454822 9 S 2.674796 1.883361 2.683895 3.009726 3.463955 10 O 2.991882 2.692124 3.580734 3.436242 3.421358 11 O 2.885419 2.678095 1.447214 2.405647 3.882479 12 C 2.824513 2.489733 1.529823 2.462301 3.849697 13 C 2.477442 1.506450 2.499232 2.864796 3.349230 14 C 4.060489 3.764167 2.510976 3.542735 5.034711 15 H 4.744446 4.257808 3.517949 4.434053 5.651344 16 H 4.691875 4.612295 2.776097 3.895730 5.667191 17 C 3.623648 2.494314 3.775294 4.156967 4.317414 18 H 4.513947 3.497735 4.263598 4.845698 5.251608 19 H 4.007276 2.770803 4.626303 4.806546 4.500566 6 7 8 9 10 6 H 0.000000 7 H 2.502988 0.000000 8 H 4.316338 4.853622 0.000000 9 S 3.955879 3.579361 2.494768 0.000000 10 O 4.149857 4.375072 3.007857 1.455864 0.000000 11 O 3.184560 2.015427 3.672526 1.695776 2.604163 12 C 3.327219 2.229625 3.466589 3.076031 4.315516 13 C 3.894015 3.486874 2.195574 2.660303 3.888950 14 C 4.204153 2.707630 4.659338 4.304032 5.594622 15 H 5.132995 3.788695 4.983705 4.965454 6.322065 16 H 4.340753 2.518330 5.584792 4.942344 6.156048 17 C 5.155928 4.683375 2.672969 3.637940 4.877970 18 H 5.786773 5.005035 3.752988 4.486196 5.814510 19 H 5.813002 5.609562 2.494906 3.975103 5.049055 11 12 13 14 15 11 O 0.000000 12 C 2.380979 0.000000 13 C 2.872259 1.485615 0.000000 14 C 3.417732 1.332741 2.507601 0.000000 15 H 4.321114 2.130452 2.811827 1.081511 0.000000 16 H 3.740282 2.128747 3.500559 1.081326 1.804266 17 C 4.068844 2.501178 1.335913 3.027325 2.828499 18 H 4.662399 2.796152 2.131104 2.819668 2.255660 19 H 4.768224 3.496912 2.133019 4.105525 3.860056 16 17 18 19 16 H 0.000000 17 C 4.106971 0.000000 18 H 3.855717 1.080752 0.000000 19 H 5.185463 1.079695 1.800976 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542468 -0.138177 1.715575 2 6 0 -0.331686 0.957313 0.722796 3 6 0 0.399077 -1.456620 -0.065062 4 6 0 -0.174772 -1.369921 1.326065 5 1 0 -1.004969 0.102016 2.666077 6 1 0 -0.288151 -2.273167 1.906961 7 1 0 0.672649 -2.478291 -0.395154 8 1 0 -0.649664 1.949553 1.089208 9 16 0 -1.367817 0.439510 -0.762250 10 8 0 -2.731707 0.267438 -0.282941 11 8 0 -0.614035 -1.057765 -1.018448 12 6 0 1.526102 -0.429168 -0.185535 13 6 0 1.071456 0.938479 0.174867 14 6 0 2.760243 -0.762145 -0.562656 15 1 0 3.571857 -0.052156 -0.645506 16 1 0 3.052170 -1.771197 -0.819285 17 6 0 1.799264 2.048325 0.022553 18 1 0 2.801479 2.051420 -0.381899 19 1 0 1.452338 3.033771 0.295096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6662007 0.9807692 0.8641642 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 351.2660963252 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\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy Product Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003716 -0.000530 0.001673 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340773552836E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9990 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 -0.000160544 -0.000186187 -0.000257242 2 6 0.000235788 0.000260969 0.000497056 3 6 0.000023770 0.000183620 -0.000070564 4 6 -0.000093956 -0.000108949 0.000443117 5 1 0.000237003 -0.000116574 -0.000033737 6 1 -0.000026694 0.000209703 -0.000144983 7 1 0.000061696 0.000018420 0.000103659 8 1 -0.000048582 0.000038850 0.000154424 9 16 -0.000002091 -0.000341423 -0.000323789 10 8 0.000007521 -0.000487052 0.000256567 11 8 -0.000247775 0.000440821 -0.000597660 12 6 0.000166585 -0.000248684 0.000128570 13 6 -0.000164479 0.000195667 -0.000009067 14 6 0.000062196 0.000152133 0.000032693 15 1 -0.000038951 0.000059888 -0.000094162 16 1 -0.000007734 0.000058774 -0.000084011 17 6 -0.000054978 -0.000025899 0.000124185 18 1 0.000011154 -0.000078365 -0.000064729 19 1 0.000040069 -0.000025712 -0.000060326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597660 RMS 0.000202180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558365 RMS 0.000136664 Search for a local minimum. Step number 21 out of a maximum of 114 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 17 18 19 20 21 DE= -3.06D-05 DEPred=-3.09D-05 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 5.34D-02 DXNew= 4.0363D+00 1.6015D-01 Trust test= 9.93D-01 RLast= 5.34D-02 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00389 0.00737 0.00960 0.01174 0.01429 Eigenvalues --- 0.01738 0.02429 0.02551 0.02668 0.02720 Eigenvalues --- 0.02793 0.03096 0.04826 0.04945 0.07058 Eigenvalues --- 0.07676 0.08065 0.09988 0.10938 0.12311 Eigenvalues --- 0.13118 0.13913 0.15899 0.16001 0.16002 Eigenvalues --- 0.16010 0.16081 0.18021 0.20469 0.22150 Eigenvalues --- 0.24892 0.25638 0.27533 0.28275 0.28905 Eigenvalues --- 0.29741 0.30482 0.30955 0.31366 0.31606 Eigenvalues --- 0.31705 0.32340 0.36886 0.37227 0.37233 Eigenvalues --- 0.37254 0.38812 0.53950 0.60772 0.72559 Eigenvalues --- 0.83531 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 RFO step: Lambda=-4.88252892D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94831 0.10396 -0.05228 Iteration 1 RMS(Cart)= 0.00685104 RMS(Int)= 0.00001922 Iteration 2 RMS(Cart)= 0.00002565 RMS(Int)= 0.00000556 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82205 -0.00002 -0.00017 0.00052 0.00035 2.82240 R2 2.53823 0.00029 -0.00005 0.00044 0.00040 2.53863 R3 2.04846 -0.00004 -0.00005 -0.00029 -0.00034 2.04812 R4 2.08719 -0.00006 -0.00038 -0.00025 -0.00063 2.08656 R5 3.55904 -0.00048 0.00093 -0.00325 -0.00231 3.55673 R6 2.84678 0.00005 -0.00010 0.00084 0.00073 2.84751 R7 2.84845 0.00017 0.00004 0.00025 0.00029 2.84874 R8 2.09377 0.00000 -0.00007 -0.00028 -0.00035 2.09342 R9 2.73484 -0.00031 -0.00009 -0.00058 -0.00067 2.73417 R10 2.89095 0.00000 0.00018 0.00004 0.00022 2.89116 R11 2.04068 0.00006 -0.00008 -0.00020 -0.00028 2.04041 R12 2.75118 0.00042 -0.00014 0.00149 0.00135 2.75253 R13 3.20455 0.00056 -0.00022 0.00149 0.00127 3.20583 R14 2.80740 -0.00006 -0.00003 -0.00041 -0.00045 2.80696 R15 2.51852 0.00029 0.00011 0.00029 0.00040 2.51891 R16 2.52451 0.00004 0.00011 -0.00006 0.00005 2.52456 R17 2.04376 0.00005 0.00003 0.00012 0.00014 2.04390 R18 2.04341 0.00005 0.00000 0.00002 0.00002 2.04343 R19 2.04233 0.00001 0.00002 0.00008 0.00010 2.04243 R20 2.04033 0.00004 0.00000 0.00008 0.00007 2.04040 A1 2.02783 -0.00005 0.00014 -0.00048 -0.00035 2.02749 A2 2.07213 -0.00025 -0.00019 -0.00136 -0.00156 2.07057 A3 2.18252 0.00030 0.00012 0.00189 0.00200 2.18452 A4 1.97996 -0.00004 -0.00004 -0.00079 -0.00082 1.97913 A5 1.81817 0.00014 0.00003 0.00310 0.00313 1.82130 A6 1.94346 -0.00006 -0.00003 -0.00236 -0.00240 1.94106 A7 1.92857 -0.00014 -0.00037 -0.00181 -0.00219 1.92638 A8 1.98236 0.00004 0.00035 0.00058 0.00093 1.98329 A9 1.79485 0.00008 0.00003 0.00174 0.00177 1.79662 A10 2.00644 0.00002 0.00023 0.00007 0.00030 2.00674 A11 1.90247 -0.00008 0.00044 -0.00008 0.00036 1.90283 A12 1.89074 0.00007 -0.00013 0.00109 0.00095 1.89170 A13 1.80361 0.00001 -0.00029 -0.00062 -0.00091 1.80270 A14 1.99757 -0.00001 0.00035 0.00005 0.00040 1.99798 A15 1.85329 -0.00002 -0.00065 -0.00071 -0.00136 1.85192 A16 2.00932 -0.00005 -0.00005 -0.00038 -0.00044 2.00888 A17 2.19236 0.00022 0.00012 0.00153 0.00164 2.19400 A18 2.08095 -0.00017 -0.00003 -0.00098 -0.00102 2.07994 A19 1.86324 -0.00013 -0.00074 -0.00249 -0.00325 1.85999 A20 1.68840 -0.00014 -0.00056 -0.00055 -0.00111 1.68729 A21 1.94100 0.00034 -0.00053 0.00731 0.00678 1.94778 A22 2.04315 0.00010 0.00069 0.00031 0.00099 2.04414 A23 1.95382 -0.00009 -0.00007 0.00028 0.00019 1.95400 A24 2.13730 -0.00008 0.00006 -0.00033 -0.00026 2.13704 A25 2.19203 0.00017 0.00001 0.00005 0.00007 2.19210 A26 1.96578 0.00014 0.00014 -0.00021 -0.00009 1.96569 A27 2.13948 -0.00024 -0.00004 -0.00089 -0.00092 2.13856 A28 2.17782 0.00010 -0.00011 0.00113 0.00103 2.17885 A29 2.15626 0.00007 0.00007 0.00030 0.00037 2.15662 A30 2.15352 0.00005 0.00008 0.00018 0.00025 2.15377 A31 1.97341 -0.00012 -0.00015 -0.00047 -0.00062 1.97279 A32 2.15347 0.00007 0.00010 0.00048 0.00057 2.15404 A33 2.15846 0.00003 0.00005 -0.00002 0.00003 2.15849 A34 1.97123 -0.00010 -0.00014 -0.00046 -0.00061 1.97063 D1 3.14101 -0.00003 -0.00001 -0.00088 -0.00090 3.14012 D2 1.04293 0.00007 0.00045 -0.00025 0.00019 1.04312 D3 -0.87987 -0.00007 0.00041 -0.00285 -0.00244 -0.88232 D4 0.03760 0.00000 -0.00141 -0.00234 -0.00374 0.03386 D5 -2.06049 0.00010 -0.00095 -0.00171 -0.00266 -2.06314 D6 2.29990 -0.00004 -0.00099 -0.00431 -0.00529 2.29461 D7 0.00022 0.00013 -0.00062 -0.00059 -0.00121 -0.00099 D8 -3.10502 0.00002 -0.00180 -0.00591 -0.00772 -3.11274 D9 3.10091 0.00008 0.00086 0.00088 0.00175 3.10266 D10 -0.00433 -0.00002 -0.00032 -0.00444 -0.00475 -0.00908 D11 0.99130 0.00018 -0.00135 0.01051 0.00915 1.00045 D12 -1.00859 -0.00010 -0.00035 0.00350 0.00315 -1.00544 D13 -1.14103 0.00022 -0.00113 0.01056 0.00943 -1.13160 D14 -3.14092 -0.00006 -0.00013 0.00355 0.00342 -3.13750 D15 3.02071 0.00020 -0.00137 0.00977 0.00840 3.02912 D16 1.02082 -0.00008 -0.00037 0.00277 0.00240 1.02322 D17 0.78031 0.00012 0.00007 0.00838 0.00845 0.78876 D18 -2.37647 0.00011 0.00007 0.01038 0.01045 -2.36602 D19 3.04134 0.00004 0.00029 0.00569 0.00598 3.04731 D20 -0.11544 0.00003 0.00029 0.00768 0.00797 -0.10747 D21 -1.15740 -0.00005 0.00003 0.00489 0.00493 -1.15247 D22 1.96902 -0.00006 0.00003 0.00689 0.00692 1.97594 D23 -3.11036 0.00002 0.00098 0.00141 0.00239 -3.10797 D24 -0.00264 0.00013 0.00208 0.00642 0.00850 0.00586 D25 -1.09567 -0.00001 0.00104 0.00062 0.00167 -1.09400 D26 2.01206 0.00009 0.00214 0.00564 0.00778 2.01983 D27 0.91374 -0.00004 0.00043 0.00033 0.00075 0.91450 D28 -2.26172 0.00006 0.00153 0.00534 0.00686 -2.25486 D29 0.92370 0.00000 -0.00099 0.00413 0.00313 0.92683 D30 3.06535 -0.00001 -0.00067 0.00382 0.00315 3.06850 D31 -1.10976 -0.00002 -0.00072 0.00327 0.00256 -1.10720 D32 -0.95176 0.00003 0.00009 0.00519 0.00528 -0.94648 D33 2.18144 0.00002 -0.00057 0.00548 0.00491 2.18635 D34 3.06741 -0.00005 -0.00039 0.00411 0.00372 3.07112 D35 -0.08258 -0.00006 -0.00105 0.00440 0.00335 -0.07924 D36 1.08957 -0.00004 0.00018 0.00528 0.00546 1.09503 D37 -2.06042 -0.00006 -0.00047 0.00556 0.00509 -2.05533 D38 0.06984 0.00001 0.00075 -0.00523 -0.00449 0.06536 D39 -1.86627 0.00013 0.00201 -0.00423 -0.00224 -1.86851 D40 0.11733 -0.00007 -0.00024 -0.00929 -0.00953 0.10780 D41 -3.00869 -0.00005 -0.00024 -0.01131 -0.01155 -3.02024 D42 -3.01555 -0.00005 0.00044 -0.00958 -0.00914 -3.02469 D43 0.14162 -0.00004 0.00044 -0.01161 -0.01117 0.13045 D44 -3.13212 0.00006 0.00089 0.00111 0.00201 -3.13011 D45 0.01162 -0.00002 0.00042 -0.00048 -0.00006 0.01156 D46 -0.00011 0.00004 0.00014 0.00144 0.00159 0.00148 D47 -3.13955 -0.00003 -0.00033 -0.00015 -0.00048 -3.14003 D48 -3.12616 -0.00004 0.00011 -0.00223 -0.00211 -3.12827 D49 0.02220 0.00002 0.00010 -0.00127 -0.00117 0.02103 D50 -0.00162 -0.00005 0.00011 0.00000 0.00011 -0.00151 D51 -3.13645 0.00001 0.00010 0.00096 0.00106 -3.13540 Item Value Threshold Converged? Maximum Force 0.000558 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.024266 0.001800 NO RMS Displacement 0.006856 0.001200 NO Predicted change in Energy=-1.034481D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.703945 0.330091 -0.158653 2 6 0 -0.220521 0.191137 -0.262708 3 6 0 -1.130137 2.667941 -0.135797 4 6 0 -2.178294 1.585283 -0.094120 5 1 0 -2.307473 -0.568673 -0.107289 6 1 0 -3.216903 1.861946 0.008728 7 1 0 -1.520851 3.700887 -0.048826 8 1 0 0.119199 -0.858339 -0.311313 9 16 0 0.436144 1.021007 1.293746 10 8 0 -0.180488 0.335825 2.421536 11 8 0 -0.272019 2.538422 1.021900 12 6 0 -0.237267 2.428526 -1.354883 13 6 0 0.332192 1.056683 -1.365385 14 6 0 -0.028078 3.362583 -2.282533 15 1 0 0.590881 3.209644 -3.156220 16 1 0 -0.460576 4.352681 -2.238502 17 6 0 1.246598 0.616564 -2.234231 18 1 0 1.661425 1.228320 -3.022785 19 1 0 1.643935 -0.387384 -2.227996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493547 0.000000 3 C 2.407347 2.641603 0.000000 4 C 1.343383 2.409344 1.507488 0.000000 5 H 1.083817 2.226395 3.444213 2.157866 0.000000 6 H 2.159546 3.441452 2.241676 1.079736 2.597774 7 H 3.377551 3.748994 1.107790 2.215866 4.341812 8 H 2.181634 1.104161 3.745170 3.361091 2.452401 9 S 2.677089 1.882138 2.684999 3.013281 3.466614 10 O 2.996386 2.688439 3.588949 3.446868 3.425951 11 O 2.884587 2.676307 1.446860 2.405797 3.882290 12 C 2.825870 2.489787 1.529936 2.463365 3.850382 13 C 2.475883 1.506838 2.499289 2.863228 3.345507 14 C 4.063915 3.764944 2.511082 3.545613 5.038065 15 H 4.747995 4.259363 3.518280 4.436590 5.654389 16 H 4.696059 4.613008 2.776334 3.899669 5.672109 17 C 3.618812 2.494059 3.776300 4.153117 4.308142 18 H 4.509522 3.497927 4.266149 4.842307 5.242275 19 H 4.000657 2.770061 4.626854 4.801486 4.488194 6 7 8 9 10 6 H 0.000000 7 H 2.502321 0.000000 8 H 4.316475 4.852340 0.000000 9 S 3.962727 3.579677 2.491708 0.000000 10 O 4.167794 4.384394 2.997383 1.456578 0.000000 11 O 3.186924 2.014289 3.669944 1.696450 2.611282 12 C 3.325459 2.229860 3.466928 3.074057 4.317865 13 C 3.890079 3.486964 2.196302 2.661402 3.888863 14 C 4.203617 2.707816 4.660857 4.299797 5.595781 15 H 5.131511 3.789014 4.986428 4.961479 6.321804 16 H 4.341791 2.518670 5.586137 4.937705 6.158696 17 C 5.148271 4.684851 2.672823 3.642394 4.877659 18 H 5.778377 5.008483 3.752957 4.491852 5.816341 19 H 5.804323 5.610580 2.494052 3.980577 5.046752 11 12 13 14 15 11 O 0.000000 12 C 2.379575 0.000000 13 C 2.873978 1.485378 0.000000 14 C 3.414385 1.332951 2.507615 0.000000 15 H 4.318775 2.130913 2.812339 1.081587 0.000000 16 H 3.735948 2.129090 3.500631 1.081336 1.803968 17 C 4.074571 2.501663 1.335940 3.027830 2.829151 18 H 4.670551 2.797754 2.131500 2.820900 2.255995 19 H 4.774206 3.497227 2.133095 4.106197 3.861234 16 17 18 19 16 H 0.000000 17 C 4.107680 0.000000 18 H 3.857411 1.080807 0.000000 19 H 5.186260 1.079734 1.800692 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541142 -0.130983 1.716992 2 6 0 -0.335025 0.958336 0.716200 3 6 0 0.402281 -1.457763 -0.056403 4 6 0 -0.169172 -1.364160 1.335430 5 1 0 -1.001357 0.116360 2.666562 6 1 0 -0.271846 -2.263669 1.923794 7 1 0 0.677326 -2.480485 -0.381347 8 1 0 -0.657237 1.951187 1.076197 9 16 0 -1.368414 0.431729 -0.766108 10 8 0 -2.733914 0.272157 -0.284897 11 8 0 -0.613146 -1.067554 -1.010368 12 6 0 1.525763 -0.427514 -0.187086 13 6 0 1.069885 0.939883 0.171730 14 6 0 2.758671 -0.758715 -0.570493 15 1 0 3.568706 -0.047498 -0.659063 16 1 0 3.051917 -1.767839 -0.825369 17 6 0 1.797560 2.050406 0.023530 18 1 0 2.801635 2.055173 -0.376415 19 1 0 1.449034 3.035324 0.296094 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6641121 0.9801834 0.8641162 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 351.2210641846 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\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy Product Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001889 -0.000298 -0.000629 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340858759533E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9990 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 -0.000168272 0.000178074 -0.000178804 2 6 0.000223069 0.000378811 0.000174659 3 6 0.000210302 0.000028885 0.000013680 4 6 0.000145941 -0.000327815 0.000031437 5 1 0.000064751 -0.000059253 0.000049536 6 1 -0.000063751 0.000082313 0.000092368 7 1 -0.000039696 0.000102361 0.000019892 8 1 0.000041170 -0.000185012 0.000001229 9 16 -0.000416751 -0.000423122 0.000005393 10 8 0.000160433 0.000170996 -0.000171764 11 8 -0.000056442 0.000117916 0.000013861 12 6 -0.000014320 -0.000044544 -0.000227000 13 6 0.000009929 -0.000045506 0.000070092 14 6 -0.000068544 -0.000048205 0.000072673 15 1 0.000022572 0.000050309 0.000013094 16 1 0.000005650 0.000047565 -0.000026504 17 6 -0.000080347 0.000041088 0.000070883 18 1 -0.000012761 -0.000048536 -0.000001632 19 1 0.000037066 -0.000016323 -0.000023093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423122 RMS 0.000140197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281348 RMS 0.000065795 Search for a local minimum. Step number 22 out of a maximum of 114 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 17 18 19 20 21 22 DE= -8.52D-06 DEPred=-1.03D-05 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 4.12D-02 DXNew= 4.0363D+00 1.2359D-01 Trust test= 8.24D-01 RLast= 4.12D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00398 0.00726 0.00969 0.01174 0.01652 Eigenvalues --- 0.01751 0.02402 0.02546 0.02670 0.02725 Eigenvalues --- 0.02827 0.03142 0.04844 0.04904 0.07171 Eigenvalues --- 0.07613 0.08063 0.10101 0.10977 0.12556 Eigenvalues --- 0.13124 0.13860 0.15821 0.16001 0.16002 Eigenvalues --- 0.16009 0.16085 0.18145 0.20400 0.21227 Eigenvalues --- 0.24764 0.25371 0.27611 0.28321 0.28912 Eigenvalues --- 0.29596 0.30764 0.30893 0.31369 0.31625 Eigenvalues --- 0.31785 0.32458 0.36875 0.37228 0.37237 Eigenvalues --- 0.37257 0.38805 0.53915 0.60905 0.72738 Eigenvalues --- 0.86382 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 RFO step: Lambda=-9.81455616D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93066 0.12267 -0.09471 0.04139 Iteration 1 RMS(Cart)= 0.00104599 RMS(Int)= 0.00000324 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000313 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82240 0.00001 0.00015 -0.00005 0.00010 2.82250 R2 2.53863 -0.00015 0.00001 -0.00027 -0.00027 2.53836 R3 2.04812 0.00002 0.00006 -0.00003 0.00003 2.04815 R4 2.08656 0.00019 0.00034 0.00020 0.00055 2.08711 R5 3.55673 -0.00028 -0.00069 -0.00077 -0.00145 3.55527 R6 2.84751 -0.00006 0.00006 -0.00017 -0.00011 2.84740 R7 2.84874 0.00009 -0.00007 0.00054 0.00047 2.84921 R8 2.09342 0.00011 0.00007 0.00029 0.00036 2.09378 R9 2.73417 -0.00006 0.00016 -0.00034 -0.00018 2.73399 R10 2.89116 0.00005 -0.00015 0.00029 0.00014 2.89130 R11 2.04041 0.00009 0.00007 0.00021 0.00028 2.04068 R12 2.75253 -0.00028 0.00008 -0.00014 -0.00006 2.75248 R13 3.20583 0.00005 0.00008 0.00052 0.00060 3.20642 R14 2.80696 0.00005 0.00006 -0.00004 0.00002 2.80697 R15 2.51891 -0.00001 -0.00013 0.00008 -0.00004 2.51887 R16 2.52456 -0.00006 -0.00010 -0.00004 -0.00014 2.52442 R17 2.04390 0.00000 -0.00003 0.00002 -0.00002 2.04389 R18 2.04343 0.00004 0.00000 0.00010 0.00010 2.04352 R19 2.04243 -0.00003 -0.00002 -0.00005 -0.00007 2.04235 R20 2.04040 0.00003 0.00000 0.00007 0.00007 2.04047 A1 2.02749 -0.00001 -0.00009 -0.00018 -0.00027 2.02722 A2 2.07057 -0.00008 0.00026 -0.00077 -0.00050 2.07007 A3 2.18452 0.00009 -0.00023 0.00094 0.00072 2.18524 A4 1.97913 -0.00001 0.00007 -0.00042 -0.00034 1.97879 A5 1.82130 -0.00006 -0.00019 0.00021 0.00002 1.82132 A6 1.94106 -0.00001 0.00012 -0.00039 -0.00027 1.94079 A7 1.92638 -0.00001 0.00042 -0.00041 0.00001 1.92639 A8 1.98329 0.00000 -0.00031 0.00037 0.00006 1.98335 A9 1.79662 0.00010 -0.00009 0.00073 0.00063 1.79725 A10 2.00674 0.00003 -0.00020 0.00017 -0.00003 2.00670 A11 1.90283 -0.00008 -0.00031 -0.00026 -0.00056 1.90226 A12 1.89170 -0.00002 0.00002 0.00007 0.00010 1.89179 A13 1.80270 -0.00002 0.00028 -0.00047 -0.00020 1.80251 A14 1.99798 0.00000 -0.00030 0.00034 0.00005 1.99803 A15 1.85192 0.00009 0.00058 0.00007 0.00065 1.85257 A16 2.00888 0.00003 0.00007 0.00009 0.00017 2.00904 A17 2.19400 0.00005 -0.00021 0.00057 0.00037 2.19436 A18 2.07994 -0.00008 0.00009 -0.00066 -0.00056 2.07938 A19 1.85999 0.00010 0.00087 0.00058 0.00146 1.86145 A20 1.68729 0.00007 0.00055 -0.00006 0.00049 1.68778 A21 1.94778 0.00000 -0.00019 -0.00085 -0.00103 1.94674 A22 2.04414 -0.00008 -0.00065 -0.00015 -0.00079 2.04335 A23 1.95400 -0.00006 0.00006 -0.00021 -0.00014 1.95386 A24 2.13704 -0.00008 -0.00003 -0.00027 -0.00030 2.13674 A25 2.19210 0.00014 -0.00003 0.00048 0.00045 2.19255 A26 1.96569 0.00003 -0.00012 0.00010 -0.00002 1.96567 A27 2.13856 -0.00006 0.00009 -0.00028 -0.00019 2.13837 A28 2.17885 0.00003 0.00003 0.00019 0.00022 2.17907 A29 2.15662 0.00003 -0.00009 0.00024 0.00015 2.15677 A30 2.15377 0.00002 -0.00009 0.00021 0.00012 2.15389 A31 1.97279 -0.00005 0.00018 -0.00045 -0.00027 1.97252 A32 2.15404 0.00002 -0.00012 0.00021 0.00009 2.15413 A33 2.15849 0.00003 -0.00005 0.00020 0.00014 2.15864 A34 1.97063 -0.00005 0.00017 -0.00041 -0.00024 1.97039 D1 3.14012 -0.00004 0.00004 -0.00159 -0.00155 3.13857 D2 1.04312 0.00002 -0.00038 -0.00100 -0.00137 1.04174 D3 -0.88232 -0.00006 -0.00022 -0.00178 -0.00200 -0.88431 D4 0.03386 0.00002 0.00131 -0.00133 -0.00002 0.03384 D5 -2.06314 0.00007 0.00089 -0.00074 0.00015 -2.06299 D6 2.29461 0.00000 0.00105 -0.00152 -0.00047 2.29414 D7 -0.00099 0.00005 0.00055 0.00200 0.00255 0.00156 D8 -3.11274 0.00006 0.00191 0.00164 0.00356 -3.10918 D9 3.10266 -0.00001 -0.00079 0.00168 0.00088 3.10355 D10 -0.00908 -0.00001 0.00057 0.00132 0.00189 -0.00719 D11 1.00045 -0.00002 0.00034 -0.00161 -0.00127 0.99919 D12 -1.00544 -0.00007 0.00009 -0.00082 -0.00074 -1.00618 D13 -1.13160 0.00003 0.00015 -0.00102 -0.00087 -1.13247 D14 -3.13750 -0.00002 -0.00011 -0.00023 -0.00034 -3.13784 D15 3.02912 -0.00001 0.00036 -0.00166 -0.00130 3.02781 D16 1.02322 -0.00007 0.00011 -0.00088 -0.00077 1.02245 D17 0.78876 0.00000 -0.00049 0.00064 0.00015 0.78891 D18 -2.36602 0.00002 -0.00061 0.00196 0.00135 -2.36467 D19 3.04731 -0.00002 -0.00055 0.00003 -0.00052 3.04680 D20 -0.10747 -0.00001 -0.00067 0.00136 0.00069 -0.10678 D21 -1.15247 0.00003 -0.00026 0.00018 -0.00008 -1.15255 D22 1.97594 0.00004 -0.00039 0.00151 0.00112 1.97706 D23 -3.10797 -0.00001 -0.00090 -0.00055 -0.00145 -3.10942 D24 0.00586 -0.00001 -0.00218 -0.00019 -0.00237 0.00349 D25 -1.09400 -0.00007 -0.00088 -0.00122 -0.00210 -1.09610 D26 2.01983 -0.00007 -0.00216 -0.00086 -0.00302 2.01682 D27 0.91450 -0.00001 -0.00035 -0.00123 -0.00158 0.91292 D28 -2.25486 -0.00001 -0.00162 -0.00087 -0.00249 -2.25735 D29 0.92683 -0.00003 0.00055 -0.00088 -0.00033 0.92650 D30 3.06850 -0.00005 0.00031 -0.00108 -0.00076 3.06774 D31 -1.10720 -0.00002 0.00037 -0.00088 -0.00051 -1.10771 D32 -0.94648 0.00000 -0.00038 0.00017 -0.00021 -0.94670 D33 2.18635 0.00003 0.00020 0.00051 0.00072 2.18706 D34 3.07112 -0.00002 0.00011 -0.00041 -0.00029 3.07083 D35 -0.07924 0.00001 0.00070 -0.00006 0.00064 -0.07860 D36 1.09503 -0.00005 -0.00043 -0.00006 -0.00049 1.09454 D37 -2.05533 -0.00002 0.00015 0.00029 0.00044 -2.05489 D38 0.06536 0.00005 -0.00028 0.00119 0.00091 0.06627 D39 -1.86851 -0.00009 -0.00147 0.00081 -0.00065 -1.86916 D40 0.10780 0.00003 0.00070 0.00006 0.00077 0.10857 D41 -3.02024 0.00002 0.00083 -0.00129 -0.00046 -3.02071 D42 -3.02469 0.00000 0.00010 -0.00029 -0.00019 -3.02488 D43 0.13045 -0.00001 0.00022 -0.00165 -0.00142 0.12902 D44 -3.13011 -0.00005 -0.00094 -0.00050 -0.00143 -3.13155 D45 0.01156 -0.00001 -0.00038 -0.00040 -0.00078 0.01078 D46 0.00148 -0.00002 -0.00027 -0.00010 -0.00038 0.00110 D47 -3.14003 0.00002 0.00029 -0.00001 0.00027 -3.13975 D48 -3.12827 -0.00003 0.00007 -0.00159 -0.00152 -3.12979 D49 0.02103 -0.00001 -0.00002 -0.00093 -0.00095 0.02008 D50 -0.00151 -0.00001 -0.00007 -0.00010 -0.00017 -0.00168 D51 -3.13540 0.00000 -0.00015 0.00055 0.00040 -3.13500 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.006124 0.001800 NO RMS Displacement 0.001046 0.001200 YES Predicted change in Energy=-1.462786D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.703691 0.329913 -0.159747 2 6 0 -0.220103 0.191337 -0.262736 3 6 0 -1.129794 2.667966 -0.135975 4 6 0 -2.177886 1.584926 -0.093547 5 1 0 -2.306595 -0.569326 -0.109006 6 1 0 -3.216291 1.861922 0.011969 7 1 0 -1.520778 3.701016 -0.049046 8 1 0 0.119642 -0.858440 -0.311236 9 16 0 0.434957 1.020526 1.293828 10 8 0 -0.182644 0.337279 2.422223 11 8 0 -0.272136 2.538793 1.021984 12 6 0 -0.237210 2.428451 -1.355344 13 6 0 0.332739 1.056798 -1.365335 14 6 0 -0.028171 3.362826 -2.282674 15 1 0 0.591487 3.210711 -3.155999 16 1 0 -0.461028 4.352819 -2.238585 17 6 0 1.246609 0.616180 -2.234377 18 1 0 1.660696 1.227223 -3.023818 19 1 0 1.644016 -0.387775 -2.227910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493601 0.000000 3 C 2.407575 2.641458 0.000000 4 C 1.343243 2.409072 1.507738 0.000000 5 H 1.083835 2.226138 3.444656 2.158149 0.000000 6 H 2.159745 3.441433 2.241666 1.079883 2.598682 7 H 3.377876 3.749035 1.107979 2.216214 4.342456 8 H 2.181668 1.104450 3.745310 3.360961 2.451757 9 S 2.676498 1.881369 2.684556 3.011695 3.465787 10 O 2.996699 2.689183 3.587976 3.444809 3.426401 11 O 2.885306 2.676521 1.446766 2.405442 3.883113 12 C 2.825576 2.489732 1.530011 2.463714 3.849984 13 C 2.475652 1.506780 2.499238 2.863495 3.344956 14 C 4.063588 3.765014 2.510920 3.546051 5.037645 15 H 4.748091 4.259844 3.518228 4.437478 5.654355 16 H 4.695696 4.613021 2.776139 3.900003 5.671750 17 C 3.618053 2.493813 3.776295 4.153166 4.306726 18 H 4.508566 3.497719 4.266405 4.842432 5.240526 19 H 3.999940 2.769877 4.626853 4.801457 4.486652 6 7 8 9 10 6 H 0.000000 7 H 2.502150 0.000000 8 H 4.316628 4.852665 0.000000 9 S 3.960142 3.579558 2.491217 0.000000 10 O 4.163757 4.383206 2.998819 1.456548 0.000000 11 O 3.185331 2.014193 3.670444 1.696767 2.610621 12 C 3.326473 2.230108 3.467154 3.074439 4.318100 13 C 3.891119 3.487123 2.196514 2.661374 3.889592 14 C 4.205022 2.707645 4.661277 4.300258 5.595878 15 H 5.133657 3.788828 4.987314 4.962093 6.322377 16 H 4.342930 2.518333 5.586509 4.938108 6.158343 17 C 5.149313 4.685116 2.672645 3.642870 4.878983 18 H 5.779607 5.009061 3.752724 4.493019 5.818012 19 H 5.805237 5.610845 2.493769 3.980926 5.048379 11 12 13 14 15 11 O 0.000000 12 C 2.380144 0.000000 13 C 2.874279 1.485387 0.000000 14 C 3.414574 1.332927 2.507893 0.000000 15 H 4.318896 2.130969 2.812964 1.081579 0.000000 16 H 3.735999 2.129179 3.500912 1.081386 1.803843 17 C 4.075158 2.501748 1.335865 3.028442 2.830223 18 H 4.671678 2.798000 2.131450 2.821767 2.257189 19 H 4.774752 3.497358 2.133137 4.106850 3.862417 16 17 18 19 16 H 0.000000 17 C 4.108347 0.000000 18 H 3.858453 1.080767 0.000000 19 H 5.186960 1.079769 1.800546 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540571 -0.128034 1.717120 2 6 0 -0.334356 0.959664 0.714508 3 6 0 0.401536 -1.457642 -0.055165 4 6 0 -0.170935 -1.362015 1.336383 5 1 0 -1.000336 0.121525 2.666349 6 1 0 -0.276613 -2.261536 1.924466 7 1 0 0.676005 -2.481136 -0.378804 8 1 0 -0.656178 1.953327 1.073499 9 16 0 -1.368367 0.431588 -0.765865 10 8 0 -2.733979 0.271274 -0.285308 11 8 0 -0.613614 -1.068386 -1.009671 12 6 0 1.525921 -0.428334 -0.186379 13 6 0 1.070551 0.939816 0.170241 14 6 0 2.758489 -0.761170 -0.569381 15 1 0 3.569079 -0.050817 -0.659679 16 1 0 3.050973 -1.770934 -0.822811 17 6 0 1.798924 2.049750 0.021736 18 1 0 2.803531 2.053655 -0.376773 19 1 0 1.450800 3.035192 0.293056 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6645025 0.9801538 0.8640149 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 351.2209238731 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\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy Product Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000565 0.000018 0.000236 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340876309492E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9990 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 -0.000129483 0.000055640 -0.000040253 2 6 0.000153295 0.000163644 0.000081811 3 6 0.000055208 0.000020977 0.000067658 4 6 0.000045386 -0.000081405 -0.000005624 5 1 0.000022910 -0.000014046 0.000042071 6 1 -0.000012616 0.000033881 0.000004542 7 1 -0.000019837 0.000012678 -0.000019653 8 1 0.000026081 -0.000070472 -0.000013040 9 16 -0.000176051 -0.000228137 0.000195494 10 8 0.000112300 0.000099614 -0.000212777 11 8 -0.000020207 0.000033535 -0.000086889 12 6 0.000019668 -0.000005041 -0.000056888 13 6 -0.000074500 -0.000018858 0.000029817 14 6 -0.000021514 -0.000029292 0.000052918 15 1 0.000000875 0.000022109 -0.000002491 16 1 -0.000000045 0.000019049 -0.000016981 17 6 -0.000027111 0.000006376 -0.000015053 18 1 0.000013029 -0.000016529 0.000000960 19 1 0.000032612 -0.000003722 -0.000005621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228137 RMS 0.000075188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259184 RMS 0.000034802 Search for a local minimum. Step number 23 out of a maximum of 114 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 17 18 19 20 21 22 23 DE= -1.75D-06 DEPred=-1.46D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 9.73D-03 DXNew= 4.0363D+00 2.9193D-02 Trust test= 1.20D+00 RLast= 9.73D-03 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00397 0.00843 0.00970 0.01194 0.01596 Eigenvalues --- 0.01725 0.02357 0.02543 0.02650 0.02715 Eigenvalues --- 0.02880 0.03207 0.04816 0.05019 0.07120 Eigenvalues --- 0.07536 0.08092 0.10076 0.10552 0.12040 Eigenvalues --- 0.12964 0.13190 0.15891 0.15999 0.16002 Eigenvalues --- 0.16005 0.16089 0.18068 0.19977 0.20741 Eigenvalues --- 0.24270 0.25098 0.27917 0.28229 0.28676 Eigenvalues --- 0.29581 0.30025 0.30804 0.31387 0.31633 Eigenvalues --- 0.31719 0.32434 0.36832 0.37209 0.37228 Eigenvalues --- 0.37239 0.38842 0.54157 0.60996 0.72888 Eigenvalues --- 0.84946 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.37923387D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14510 -0.12091 -0.03290 -0.00007 0.00879 Iteration 1 RMS(Cart)= 0.00047323 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82250 0.00008 -0.00001 0.00035 0.00034 2.82283 R2 2.53836 -0.00004 -0.00002 -0.00010 -0.00013 2.53823 R3 2.04815 0.00000 0.00001 -0.00001 0.00001 2.04816 R4 2.08711 0.00008 0.00013 0.00021 0.00033 2.08744 R5 3.55527 -0.00010 -0.00028 -0.00025 -0.00053 3.55474 R6 2.84740 -0.00002 -0.00002 -0.00005 -0.00008 2.84732 R7 2.84921 0.00000 0.00009 0.00006 0.00015 2.84936 R8 2.09378 0.00002 0.00008 0.00005 0.00012 2.09390 R9 2.73399 -0.00005 -0.00008 -0.00008 -0.00015 2.73384 R10 2.89130 0.00000 -0.00001 0.00000 0.00000 2.89130 R11 2.04068 0.00002 0.00007 0.00005 0.00012 2.04080 R12 2.75248 -0.00026 -0.00003 -0.00029 -0.00032 2.75216 R13 3.20642 0.00005 0.00016 0.00015 0.00031 3.20674 R14 2.80697 0.00001 0.00000 -0.00001 -0.00001 2.80696 R15 2.51887 -0.00002 0.00000 -0.00003 -0.00002 2.51885 R16 2.52442 0.00003 -0.00003 0.00008 0.00006 2.52448 R17 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R18 2.04352 0.00002 0.00002 0.00005 0.00007 2.04359 R19 2.04235 -0.00001 -0.00001 -0.00001 -0.00003 2.04233 R20 2.04047 0.00002 0.00002 0.00005 0.00006 2.04053 A1 2.02722 -0.00001 -0.00006 -0.00012 -0.00017 2.02704 A2 2.07007 -0.00002 -0.00008 -0.00023 -0.00031 2.06976 A3 2.18524 0.00003 0.00012 0.00032 0.00044 2.18568 A4 1.97879 0.00001 -0.00005 -0.00006 -0.00011 1.97868 A5 1.82132 -0.00002 0.00001 -0.00026 -0.00025 1.82107 A6 1.94079 -0.00001 0.00001 -0.00009 -0.00008 1.94071 A7 1.92639 -0.00001 0.00006 -0.00011 -0.00005 1.92634 A8 1.98335 -0.00001 -0.00007 -0.00001 -0.00008 1.98327 A9 1.79725 0.00005 0.00006 0.00056 0.00062 1.79787 A10 2.00670 0.00000 -0.00003 -0.00010 -0.00014 2.00657 A11 1.90226 -0.00003 -0.00023 0.00006 -0.00017 1.90209 A12 1.89179 0.00000 0.00008 -0.00006 0.00002 1.89181 A13 1.80251 0.00002 0.00002 0.00017 0.00020 1.80270 A14 1.99803 -0.00001 -0.00005 -0.00006 -0.00011 1.99791 A15 1.85257 0.00002 0.00022 0.00002 0.00024 1.85281 A16 2.00904 0.00001 0.00002 0.00003 0.00005 2.00909 A17 2.19436 0.00003 0.00007 0.00029 0.00036 2.19473 A18 2.07938 -0.00004 -0.00010 -0.00032 -0.00042 2.07896 A19 1.86145 -0.00001 0.00018 -0.00004 0.00014 1.86159 A20 1.68778 -0.00001 0.00009 -0.00017 -0.00007 1.68771 A21 1.94674 0.00003 0.00030 0.00003 0.00033 1.94708 A22 2.04335 0.00001 -0.00016 0.00012 -0.00004 2.04331 A23 1.95386 -0.00001 -0.00003 -0.00008 -0.00011 1.95375 A24 2.13674 -0.00004 -0.00006 -0.00018 -0.00024 2.13649 A25 2.19255 0.00005 0.00009 0.00026 0.00035 2.19291 A26 1.96567 0.00001 -0.00001 0.00007 0.00006 1.96573 A27 2.13837 -0.00001 -0.00004 -0.00005 -0.00010 2.13828 A28 2.17907 0.00000 0.00005 -0.00002 0.00003 2.17910 A29 2.15677 0.00002 0.00003 0.00013 0.00016 2.15693 A30 2.15389 0.00001 0.00002 0.00010 0.00012 2.15401 A31 1.97252 -0.00003 -0.00005 -0.00023 -0.00028 1.97224 A32 2.15413 0.00001 0.00001 0.00011 0.00012 2.15426 A33 2.15864 0.00002 0.00003 0.00013 0.00016 2.15880 A34 1.97039 -0.00003 -0.00004 -0.00023 -0.00028 1.97011 D1 3.13857 0.00000 -0.00020 0.00039 0.00019 3.13876 D2 1.04174 0.00003 -0.00025 0.00072 0.00047 1.04221 D3 -0.88431 -0.00001 -0.00033 0.00024 -0.00008 -0.88440 D4 0.03384 0.00002 0.00023 0.00122 0.00145 0.03529 D5 -2.06299 0.00004 0.00018 0.00155 0.00173 -2.06126 D6 2.29414 0.00000 0.00011 0.00107 0.00118 2.29531 D7 0.00156 0.00001 0.00048 -0.00061 -0.00014 0.00142 D8 -3.10918 0.00001 0.00070 -0.00062 0.00008 -3.10910 D9 3.10355 -0.00001 0.00001 -0.00152 -0.00151 3.10204 D10 -0.00719 -0.00001 0.00023 -0.00152 -0.00129 -0.00849 D11 0.99919 0.00000 0.00040 -0.00052 -0.00012 0.99907 D12 -1.00618 -0.00003 -0.00001 -0.00048 -0.00049 -1.00667 D13 -1.13247 0.00002 0.00042 -0.00023 0.00018 -1.13229 D14 -3.13784 -0.00001 0.00001 -0.00020 -0.00018 -3.13802 D15 3.02781 0.00000 0.00044 -0.00049 -0.00006 3.02776 D16 1.02245 -0.00003 0.00003 -0.00045 -0.00042 1.02202 D17 0.78891 0.00001 0.00000 0.00039 0.00039 0.78930 D18 -2.36467 0.00000 0.00020 -0.00003 0.00017 -2.36450 D19 3.04680 0.00000 -0.00012 0.00022 0.00010 3.04690 D20 -0.10678 -0.00001 0.00009 -0.00021 -0.00012 -0.10690 D21 -1.15255 0.00001 -0.00004 0.00044 0.00039 -1.15216 D22 1.97706 0.00000 0.00016 0.00001 0.00017 1.97723 D23 -3.10942 -0.00001 -0.00037 0.00031 -0.00006 -3.10949 D24 0.00349 -0.00001 -0.00057 0.00032 -0.00025 0.00324 D25 -1.09610 -0.00001 -0.00052 0.00050 -0.00002 -1.09612 D26 2.01682 -0.00001 -0.00072 0.00052 -0.00020 2.01662 D27 0.91292 0.00001 -0.00034 0.00053 0.00019 0.91311 D28 -2.25735 0.00001 -0.00054 0.00054 0.00000 -2.25735 D29 0.92650 0.00000 0.00023 -0.00034 -0.00011 0.92639 D30 3.06774 -0.00001 0.00008 -0.00033 -0.00025 3.06749 D31 -1.10771 0.00000 0.00013 -0.00031 -0.00018 -1.10789 D32 -0.94670 -0.00001 0.00001 0.00010 0.00011 -0.94658 D33 2.18706 0.00000 0.00019 0.00028 0.00047 2.18753 D34 3.07083 0.00000 0.00003 0.00035 0.00038 3.07121 D35 -0.07860 0.00001 0.00021 0.00052 0.00073 -0.07786 D36 1.09454 -0.00002 -0.00010 0.00015 0.00005 1.09459 D37 -2.05489 -0.00002 0.00008 0.00033 0.00041 -2.05448 D38 0.06627 0.00002 -0.00011 0.00042 0.00031 0.06658 D39 -1.86916 0.00003 -0.00044 0.00054 0.00010 -1.86906 D40 0.10857 -0.00001 0.00013 -0.00048 -0.00035 0.10822 D41 -3.02071 0.00000 -0.00008 -0.00004 -0.00012 -3.02083 D42 -3.02488 -0.00001 -0.00006 -0.00067 -0.00072 -3.02560 D43 0.12902 0.00000 -0.00026 -0.00023 -0.00049 0.12853 D44 -3.13155 -0.00001 -0.00018 -0.00035 -0.00053 -3.13208 D45 0.01078 -0.00001 -0.00011 -0.00021 -0.00033 0.01045 D46 0.00110 0.00000 0.00003 -0.00015 -0.00013 0.00098 D47 -3.13975 0.00000 0.00009 -0.00001 0.00008 -3.13967 D48 -3.12979 0.00001 -0.00031 0.00046 0.00015 -3.12964 D49 0.02008 -0.00001 -0.00016 -0.00050 -0.00065 0.01943 D50 -0.00168 0.00000 -0.00008 -0.00002 -0.00010 -0.00178 D51 -3.13500 -0.00002 0.00007 -0.00098 -0.00090 -3.13590 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.002804 0.001800 NO RMS Displacement 0.000473 0.001200 YES Predicted change in Energy=-3.268215D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.703700 0.329837 -0.159652 2 6 0 -0.219916 0.191475 -0.262703 3 6 0 -1.129756 2.667937 -0.136224 4 6 0 -2.177861 1.584803 -0.093694 5 1 0 -2.306087 -0.569674 -0.107522 6 1 0 -3.216214 1.862219 0.011894 7 1 0 -1.520959 3.700994 -0.049539 8 1 0 0.119933 -0.858454 -0.311204 9 16 0 0.434508 1.020311 1.293979 10 8 0 -0.183109 0.336926 2.422062 11 8 0 -0.272368 2.538812 1.021838 12 6 0 -0.237228 2.428441 -1.355634 13 6 0 0.332584 1.056738 -1.365573 14 6 0 -0.028055 3.363181 -2.282549 15 1 0 0.591868 3.211648 -3.155787 16 1 0 -0.460900 4.353211 -2.238250 17 6 0 1.246335 0.615908 -2.234680 18 1 0 1.660419 1.226678 -3.024315 19 1 0 1.644327 -0.387847 -2.227778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493780 0.000000 3 C 2.407628 2.641339 0.000000 4 C 1.343175 2.409041 1.507817 0.000000 5 H 1.083839 2.226103 3.444808 2.158334 0.000000 6 H 2.159935 3.441597 2.241523 1.079946 2.599364 7 H 3.377902 3.748984 1.108044 2.216244 4.342626 8 H 2.181889 1.104627 3.745367 3.361052 2.451622 9 S 2.676141 1.881090 2.684599 3.011438 3.464552 10 O 2.996247 2.688954 3.588116 3.444599 3.424581 11 O 2.885169 2.676338 1.446684 2.405296 3.882545 12 C 2.825784 2.489742 1.530008 2.463793 3.850540 13 C 2.475699 1.506738 2.499140 2.863366 3.345220 14 C 4.063946 3.765144 2.510741 3.546178 5.038603 15 H 4.748820 4.260326 3.518148 4.437841 5.655834 16 H 4.696027 4.613124 2.775974 3.900149 5.672699 17 C 3.618050 2.493738 3.776261 4.153035 4.306984 18 H 4.508649 3.497686 4.266540 4.842436 5.240966 19 H 4.000187 2.769934 4.626872 4.801540 4.487128 6 7 8 9 10 6 H 0.000000 7 H 2.501751 0.000000 8 H 4.316981 4.852789 0.000000 9 S 3.959838 3.579798 2.491050 0.000000 10 O 4.163550 4.383561 2.998585 1.456378 0.000000 11 O 3.184964 2.014323 3.670465 1.696932 2.610918 12 C 3.326424 2.230078 3.467286 3.074818 4.318373 13 C 3.891039 3.487071 2.196559 2.661754 3.889762 14 C 4.204962 2.707252 4.661577 4.300530 5.596036 15 H 5.133872 3.788440 4.987996 4.962573 6.322738 16 H 4.342804 2.517850 5.586799 4.938281 6.158427 17 C 5.149245 4.685138 2.672505 3.643356 4.879179 18 H 5.779621 5.009261 3.752578 4.493674 5.818357 19 H 5.805496 5.610917 2.493692 3.981123 5.048349 11 12 13 14 15 11 O 0.000000 12 C 2.380292 0.000000 13 C 2.874411 1.485379 0.000000 14 C 3.414417 1.332915 2.508104 0.000000 15 H 4.318814 2.131047 2.813491 1.081578 0.000000 16 H 3.735742 2.129268 3.501131 1.081424 1.803707 17 C 4.075405 2.501790 1.335896 3.028839 2.831012 18 H 4.672120 2.798176 2.131536 2.822376 2.258139 19 H 4.774835 3.497479 2.133282 4.107319 3.863319 16 17 18 19 16 H 0.000000 17 C 4.108783 0.000000 18 H 3.859158 1.080754 0.000000 19 H 5.187458 1.079801 1.800395 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540970 -0.127416 1.716935 2 6 0 -0.334470 0.959935 0.713739 3 6 0 0.401809 -1.457516 -0.054696 4 6 0 -0.171022 -1.361403 1.336757 5 1 0 -1.002217 0.122667 2.665311 6 1 0 -0.276662 -2.261015 1.924823 7 1 0 0.676568 -2.481204 -0.377704 8 1 0 -0.656430 1.953886 1.072352 9 16 0 -1.368538 0.431139 -0.765982 10 8 0 -2.733991 0.271100 -0.285397 11 8 0 -0.613306 -1.068852 -1.009357 12 6 0 1.526218 -0.428254 -0.186032 13 6 0 1.070660 0.939936 0.170166 14 6 0 2.758635 -0.761449 -0.569167 15 1 0 3.569389 -0.051369 -0.660135 16 1 0 3.051018 -1.771355 -0.822308 17 6 0 1.798984 2.049936 0.021636 18 1 0 2.803726 2.053981 -0.376490 19 1 0 1.450524 3.035594 0.291867 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6646269 0.9801039 0.8639311 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 351.2191537833 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\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy Product Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000163 0.000044 -0.000026 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340879762433E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9990 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 -0.000017147 -0.000010376 0.000026688 2 6 0.000047431 0.000048245 0.000043234 3 6 -0.000012614 0.000012386 0.000041527 4 6 -0.000006887 0.000010648 -0.000006682 5 1 -0.000001007 0.000011603 -0.000011826 6 1 0.000008564 -0.000008465 0.000000137 7 1 -0.000001100 -0.000015620 -0.000007925 8 1 -0.000002013 0.000003399 -0.000015819 9 16 -0.000052469 -0.000076254 0.000096912 10 8 0.000033665 0.000039737 -0.000103248 11 8 0.000006310 0.000001368 -0.000068848 12 6 0.000018504 -0.000001484 -0.000019387 13 6 -0.000005691 -0.000016602 -0.000003489 14 6 0.000004863 -0.000017772 0.000022127 15 1 -0.000006103 0.000000195 -0.000003305 16 1 -0.000000699 -0.000001608 -0.000003068 17 6 0.000000792 0.000024228 0.000027406 18 1 -0.000007125 -0.000004078 -0.000006765 19 1 -0.000007275 0.000000449 -0.000007669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103248 RMS 0.000029737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112896 RMS 0.000015229 Search for a local minimum. Step number 24 out of a maximum of 114 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 17 18 19 20 21 22 23 24 DE= -3.45D-07 DEPred=-3.27D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 4.28D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00413 0.00864 0.00977 0.01185 0.01518 Eigenvalues --- 0.01698 0.02433 0.02534 0.02640 0.02791 Eigenvalues --- 0.02940 0.03192 0.04658 0.05069 0.07013 Eigenvalues --- 0.07658 0.08103 0.10270 0.10603 0.11433 Eigenvalues --- 0.13007 0.13176 0.15876 0.15997 0.16003 Eigenvalues --- 0.16004 0.16096 0.18113 0.19531 0.20733 Eigenvalues --- 0.24042 0.25045 0.27349 0.28139 0.28543 Eigenvalues --- 0.29664 0.30177 0.30893 0.31402 0.31674 Eigenvalues --- 0.31727 0.33125 0.36848 0.37223 0.37233 Eigenvalues --- 0.37242 0.38756 0.54206 0.61268 0.72964 Eigenvalues --- 0.79464 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-4.60556990D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03029 0.02915 -0.05253 -0.01599 0.00910 Iteration 1 RMS(Cart)= 0.00032542 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82283 0.00002 -0.00001 0.00014 0.00012 2.82296 R2 2.53823 -0.00001 -0.00002 -0.00001 -0.00003 2.53821 R3 2.04816 -0.00001 0.00000 -0.00003 -0.00003 2.04813 R4 2.08744 0.00000 0.00004 0.00002 0.00006 2.08750 R5 3.55474 -0.00004 -0.00004 -0.00009 -0.00014 3.55461 R6 2.84732 -0.00002 -0.00003 -0.00003 -0.00006 2.84726 R7 2.84936 -0.00001 0.00005 -0.00002 0.00002 2.84938 R8 2.09390 -0.00001 0.00003 -0.00005 -0.00002 2.09388 R9 2.73384 -0.00003 -0.00005 -0.00004 -0.00008 2.73375 R10 2.89130 0.00000 0.00001 0.00001 0.00002 2.89132 R11 2.04080 -0.00001 0.00003 -0.00003 0.00000 2.04080 R12 2.75216 -0.00011 -0.00005 -0.00011 -0.00015 2.75200 R13 3.20674 0.00001 0.00006 -0.00007 -0.00001 3.20673 R14 2.80696 -0.00002 0.00000 -0.00005 -0.00005 2.80691 R15 2.51885 -0.00002 0.00001 -0.00006 -0.00005 2.51880 R16 2.52448 -0.00002 0.00000 -0.00004 -0.00004 2.52444 R17 2.04389 0.00000 0.00000 0.00000 0.00000 2.04388 R18 2.04359 0.00000 0.00001 0.00000 0.00001 2.04360 R19 2.04233 0.00000 0.00000 -0.00001 -0.00001 2.04232 R20 2.04053 0.00000 0.00001 0.00000 0.00000 2.04053 A1 2.02704 0.00000 -0.00002 -0.00003 -0.00005 2.02699 A2 2.06976 0.00001 -0.00005 0.00000 -0.00005 2.06971 A3 2.18568 -0.00001 0.00006 0.00003 0.00010 2.18578 A4 1.97868 0.00000 -0.00002 -0.00009 -0.00011 1.97857 A5 1.82107 0.00000 -0.00002 -0.00008 -0.00010 1.82097 A6 1.94071 0.00000 0.00002 -0.00009 -0.00007 1.94064 A7 1.92634 0.00000 0.00001 0.00001 0.00002 1.92636 A8 1.98327 -0.00001 -0.00001 -0.00001 -0.00002 1.98325 A9 1.79787 0.00001 0.00003 0.00028 0.00031 1.79818 A10 2.00657 0.00000 0.00000 -0.00003 -0.00003 2.00653 A11 1.90209 0.00000 -0.00008 0.00013 0.00005 1.90214 A12 1.89181 0.00000 0.00002 -0.00007 -0.00005 1.89176 A13 1.80270 0.00001 0.00000 0.00008 0.00008 1.80278 A14 1.99791 0.00000 0.00000 0.00002 0.00002 1.99793 A15 1.85281 -0.00001 0.00006 -0.00012 -0.00006 1.85275 A16 2.00909 0.00000 0.00001 -0.00002 -0.00002 2.00908 A17 2.19473 0.00000 0.00004 0.00003 0.00007 2.19480 A18 2.07896 0.00001 -0.00005 0.00000 -0.00006 2.07890 A19 1.86159 -0.00002 0.00003 -0.00018 -0.00016 1.86143 A20 1.68771 -0.00001 0.00000 -0.00015 -0.00015 1.68756 A21 1.94708 0.00001 0.00010 0.00004 0.00013 1.94721 A22 2.04331 0.00001 -0.00002 0.00015 0.00013 2.04344 A23 1.95375 0.00000 -0.00002 -0.00003 -0.00005 1.95370 A24 2.13649 0.00000 -0.00003 -0.00001 -0.00003 2.13646 A25 2.19291 0.00000 0.00005 0.00004 0.00009 2.19300 A26 1.96573 0.00000 0.00001 0.00001 0.00002 1.96575 A27 2.13828 0.00002 -0.00002 0.00006 0.00004 2.13832 A28 2.17910 -0.00002 0.00001 -0.00006 -0.00005 2.17905 A29 2.15693 0.00000 0.00002 0.00002 0.00005 2.15698 A30 2.15401 0.00000 0.00002 0.00002 0.00003 2.15405 A31 1.97224 0.00000 -0.00004 -0.00004 -0.00008 1.97216 A32 2.15426 0.00000 0.00001 0.00002 0.00003 2.15429 A33 2.15880 0.00000 0.00002 0.00002 0.00004 2.15883 A34 1.97011 0.00000 -0.00004 -0.00004 -0.00007 1.97003 D1 3.13876 0.00001 -0.00007 -0.00001 -0.00009 3.13868 D2 1.04221 0.00001 -0.00006 0.00007 0.00001 1.04222 D3 -0.88440 0.00000 -0.00009 -0.00018 -0.00027 -0.88466 D4 0.03529 0.00000 0.00006 -0.00019 -0.00013 0.03516 D5 -2.06126 0.00000 0.00008 -0.00011 -0.00003 -2.06129 D6 2.29531 -0.00001 0.00004 -0.00035 -0.00031 2.29501 D7 0.00142 0.00000 0.00016 0.00015 0.00031 0.00173 D8 -3.10910 0.00000 0.00019 0.00012 0.00031 -3.10879 D9 3.10204 0.00001 0.00001 0.00034 0.00035 3.10239 D10 -0.00849 0.00001 0.00005 0.00031 0.00036 -0.00813 D11 0.99907 0.00000 0.00005 -0.00054 -0.00049 0.99858 D12 -1.00667 -0.00001 -0.00006 -0.00048 -0.00053 -1.00720 D13 -1.13229 0.00000 0.00009 -0.00039 -0.00031 -1.13260 D14 -3.13802 -0.00001 -0.00002 -0.00033 -0.00035 -3.13838 D15 3.02776 0.00000 0.00008 -0.00056 -0.00048 3.02728 D16 1.02202 -0.00001 -0.00003 -0.00049 -0.00052 1.02150 D17 0.78930 0.00000 -0.00003 -0.00002 -0.00006 0.78924 D18 -2.36450 0.00000 0.00003 0.00015 0.00018 -2.36432 D19 3.04690 -0.00001 -0.00006 -0.00023 -0.00029 3.04661 D20 -0.10690 -0.00001 0.00001 -0.00006 -0.00005 -0.10695 D21 -1.15216 0.00000 -0.00003 -0.00004 -0.00007 -1.15223 D22 1.97723 0.00000 0.00003 0.00013 0.00016 1.97739 D23 -3.10949 0.00000 -0.00010 -0.00003 -0.00013 -3.10962 D24 0.00324 0.00000 -0.00013 0.00000 -0.00013 0.00311 D25 -1.09612 0.00000 -0.00016 0.00014 -0.00001 -1.09613 D26 2.01662 0.00001 -0.00019 0.00017 -0.00001 2.01660 D27 0.91311 0.00000 -0.00011 0.00003 -0.00008 0.91303 D28 -2.25735 0.00000 -0.00015 0.00006 -0.00009 -2.25743 D29 0.92639 0.00000 0.00002 -0.00063 -0.00062 0.92577 D30 3.06749 0.00000 -0.00003 -0.00056 -0.00059 3.06691 D31 -1.10789 0.00000 -0.00001 -0.00055 -0.00056 -1.10844 D32 -0.94658 0.00000 -0.00001 -0.00024 -0.00025 -0.94683 D33 2.18753 0.00000 0.00003 -0.00031 -0.00028 2.18725 D34 3.07121 0.00000 -0.00002 -0.00015 -0.00018 3.07103 D35 -0.07786 0.00000 0.00001 -0.00022 -0.00021 -0.07807 D36 1.09459 -0.00001 -0.00006 -0.00019 -0.00025 1.09434 D37 -2.05448 -0.00001 -0.00003 -0.00025 -0.00028 -2.05476 D38 0.06658 0.00001 0.00003 0.00075 0.00078 0.06736 D39 -1.86906 0.00004 -0.00003 0.00101 0.00098 -1.86807 D40 0.10822 -0.00001 0.00008 0.00018 0.00026 0.10848 D41 -3.02083 -0.00001 0.00001 0.00001 0.00002 -3.02081 D42 -3.02560 0.00000 0.00004 0.00025 0.00029 -3.02531 D43 0.12853 0.00000 -0.00003 0.00007 0.00005 0.12858 D44 -3.13208 0.00001 -0.00002 0.00008 0.00006 -3.13201 D45 0.01045 0.00000 -0.00002 -0.00011 -0.00012 0.01033 D46 0.00098 0.00000 0.00002 0.00001 0.00003 0.00101 D47 -3.13967 0.00000 0.00002 -0.00018 -0.00016 -3.13984 D48 -3.12964 -0.00001 -0.00011 -0.00036 -0.00047 -3.13011 D49 0.01943 0.00001 -0.00007 0.00010 0.00003 0.01946 D50 -0.00178 -0.00001 -0.00003 -0.00017 -0.00020 -0.00198 D51 -3.13590 0.00001 0.00001 0.00029 0.00030 -3.13560 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002004 0.001800 NO RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-7.432743D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.703576 0.329923 -0.159720 2 6 0 -0.219711 0.191577 -0.262581 3 6 0 -1.129517 2.667979 -0.136122 4 6 0 -2.177679 1.584885 -0.093563 5 1 0 -2.305923 -0.569617 -0.107922 6 1 0 -3.215985 1.862400 0.012204 7 1 0 -1.520700 3.701032 -0.049400 8 1 0 0.120046 -0.858411 -0.311171 9 16 0 0.434278 1.020060 1.294385 10 8 0 -0.184170 0.336732 2.421943 11 8 0 -0.271970 2.538760 1.021757 12 6 0 -0.237131 2.428439 -1.355640 13 6 0 0.332803 1.056816 -1.365420 14 6 0 -0.028270 3.363087 -2.282681 15 1 0 0.591479 3.211584 -3.156045 16 1 0 -0.461349 4.353027 -2.238517 17 6 0 1.246485 0.616002 -2.234577 18 1 0 1.660271 1.226641 -3.024461 19 1 0 1.644439 -0.387772 -2.227798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493846 0.000000 3 C 2.407614 2.641270 0.000000 4 C 1.343161 2.409048 1.507829 0.000000 5 H 1.083826 2.226121 3.444816 2.158364 0.000000 6 H 2.159959 3.441629 2.241497 1.079944 2.599490 7 H 3.377868 3.748906 1.108036 2.216224 4.342632 8 H 2.181897 1.104658 3.745327 3.361040 2.451538 9 S 2.676029 1.881018 2.684668 3.011270 3.464425 10 O 2.995601 2.688680 3.587769 3.443796 3.423963 11 O 2.885194 2.676103 1.446641 2.405316 3.882673 12 C 2.825678 2.489705 1.530018 2.463767 3.850330 13 C 2.475667 1.506706 2.499080 2.863390 3.345066 14 C 4.063705 3.765094 2.510704 3.546012 5.038199 15 H 4.748601 4.260353 3.518134 4.437700 5.655394 16 H 4.695731 4.613066 2.775950 3.899901 5.672240 17 C 3.617974 2.493720 3.776177 4.153021 4.306734 18 H 4.508471 3.497667 4.266483 4.842352 5.240558 19 H 4.000155 2.769978 4.626829 4.801554 4.486903 6 7 8 9 10 6 H 0.000000 7 H 2.501670 0.000000 8 H 4.317000 4.852741 0.000000 9 S 3.959538 3.579848 2.491025 0.000000 10 O 4.162500 4.383191 2.998470 1.456297 0.000000 11 O 3.184947 2.014344 3.670306 1.696927 2.610968 12 C 3.326405 2.230091 3.467257 3.075216 4.318353 13 C 3.891107 3.487013 2.196543 2.661993 3.889717 14 C 4.204769 2.707231 4.661534 4.301061 5.596125 15 H 5.133700 3.788417 4.988027 4.963246 6.323002 16 H 4.342463 2.517847 5.586749 4.938847 6.158517 17 C 5.149289 4.685054 2.672499 3.643696 4.879338 18 H 5.779567 5.009209 3.752556 4.494237 5.818695 19 H 5.805566 5.610868 2.493739 3.981489 5.048644 11 12 13 14 15 11 O 0.000000 12 C 2.380211 0.000000 13 C 2.874113 1.485352 0.000000 14 C 3.414413 1.332890 2.508113 0.000000 15 H 4.318827 2.131049 2.813588 1.081576 0.000000 16 H 3.735883 2.129269 3.501140 1.081429 1.803662 17 C 4.075098 2.501714 1.335877 3.028827 2.831110 18 H 4.671948 2.798109 2.131532 2.822377 2.258236 19 H 4.774602 3.497428 2.133288 4.107299 3.863383 16 17 18 19 16 H 0.000000 17 C 4.108780 0.000000 18 H 3.859180 1.080748 0.000000 19 H 5.187449 1.079803 1.800347 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540934 -0.127183 1.716754 2 6 0 -0.334438 0.960063 0.713344 3 6 0 0.401768 -1.457432 -0.054787 4 6 0 -0.171201 -1.361230 1.336615 5 1 0 -1.001955 0.123137 2.665162 6 1 0 -0.277067 -2.260864 1.924604 7 1 0 0.676463 -2.481158 -0.377700 8 1 0 -0.656325 1.954069 1.071967 9 16 0 -1.368848 0.431100 -0.765988 10 8 0 -2.733944 0.270723 -0.284746 11 8 0 -0.613089 -1.068584 -1.009581 12 6 0 1.526315 -0.428284 -0.185948 13 6 0 1.070703 0.939951 0.169892 14 6 0 2.758792 -0.761694 -0.568613 15 1 0 3.569703 -0.051775 -0.659417 16 1 0 3.051202 -1.771695 -0.821361 17 6 0 1.799149 2.049851 0.021386 18 1 0 2.804072 2.053758 -0.376269 19 1 0 1.450824 3.035569 0.291575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6649009 0.9800764 0.8638914 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 351.2230466649 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\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy Product Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000038 0.000000 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880635445E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 0.9990 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 0.000010684 -0.000019422 0.000023145 2 6 0.000016880 0.000005570 0.000034453 3 6 -0.000020708 0.000004879 0.000030312 4 6 -0.000011805 0.000022889 -0.000008195 5 1 -0.000005674 0.000011459 -0.000004077 6 1 0.000005724 -0.000013619 -0.000006839 7 1 0.000002110 -0.000011770 -0.000005121 8 1 -0.000001049 0.000016177 -0.000014906 9 16 -0.000027607 -0.000029134 0.000021102 10 8 0.000009246 0.000009067 -0.000032015 11 8 0.000016945 0.000009398 -0.000028999 12 6 0.000006059 0.000004292 0.000011047 13 6 -0.000008578 -0.000013786 -0.000004684 14 6 0.000002256 0.000002971 -0.000012062 15 1 -0.000000757 -0.000002591 -0.000001144 16 1 0.000002779 -0.000001994 0.000003165 17 6 -0.000000153 -0.000003416 -0.000009371 18 1 0.000004001 0.000005814 0.000001166 19 1 -0.000000353 0.000003216 0.000003022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034453 RMS 0.000013904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032969 RMS 0.000006795 Search for a local minimum. Step number 25 out of a maximum of 114 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 17 18 19 20 21 22 23 24 25 DE= -8.73D-08 DEPred=-7.43D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 2.44D-03 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00401 0.00893 0.00973 0.01019 0.01528 Eigenvalues --- 0.01684 0.02415 0.02561 0.02656 0.02776 Eigenvalues --- 0.03145 0.03317 0.04259 0.05024 0.07086 Eigenvalues --- 0.07656 0.08153 0.10191 0.10706 0.11302 Eigenvalues --- 0.13161 0.13769 0.15860 0.15994 0.16003 Eigenvalues --- 0.16004 0.16088 0.18118 0.18999 0.20822 Eigenvalues --- 0.24461 0.24928 0.26973 0.28138 0.28557 Eigenvalues --- 0.29708 0.30354 0.30905 0.31412 0.31691 Eigenvalues --- 0.31824 0.32889 0.36878 0.37228 0.37240 Eigenvalues --- 0.37284 0.38738 0.54291 0.61699 0.73157 Eigenvalues --- 0.77359 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.28344008D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.39179 -0.31747 -0.14603 0.06199 0.00972 Iteration 1 RMS(Cart)= 0.00021893 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82296 0.00000 0.00006 -0.00004 0.00003 2.82299 R2 2.53821 0.00001 -0.00001 0.00001 0.00001 2.53821 R3 2.04813 -0.00001 -0.00001 -0.00002 -0.00003 2.04811 R4 2.08750 -0.00002 0.00002 -0.00003 -0.00002 2.08748 R5 3.55461 -0.00003 0.00003 -0.00016 -0.00013 3.55448 R6 2.84726 0.00000 -0.00003 0.00001 -0.00002 2.84724 R7 2.84938 0.00000 -0.00002 0.00003 0.00002 2.84940 R8 2.09388 -0.00001 -0.00002 -0.00002 -0.00004 2.09384 R9 2.73375 -0.00001 -0.00002 -0.00002 -0.00004 2.73371 R10 2.89132 0.00001 -0.00001 0.00003 0.00003 2.89135 R11 2.04080 -0.00001 -0.00001 -0.00001 -0.00002 2.04078 R12 2.75200 -0.00003 -0.00009 0.00000 -0.00009 2.75191 R13 3.20673 0.00001 -0.00004 0.00000 -0.00004 3.20669 R14 2.80691 0.00000 -0.00002 0.00002 0.00000 2.80691 R15 2.51880 0.00001 -0.00002 0.00003 0.00001 2.51880 R16 2.52444 0.00000 0.00000 0.00000 0.00000 2.52444 R17 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R18 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R19 2.04232 0.00000 0.00000 0.00001 0.00001 2.04232 R20 2.04053 0.00000 0.00000 -0.00001 -0.00001 2.04053 A1 2.02699 0.00000 -0.00001 -0.00001 -0.00002 2.02697 A2 2.06971 0.00001 0.00001 0.00004 0.00005 2.06976 A3 2.18578 -0.00001 0.00000 -0.00002 -0.00002 2.18575 A4 1.97857 0.00000 -0.00002 -0.00002 -0.00004 1.97853 A5 1.82097 0.00000 -0.00009 -0.00006 -0.00014 1.82082 A6 1.94064 0.00000 0.00001 -0.00002 -0.00001 1.94063 A7 1.92636 0.00000 0.00003 0.00009 0.00012 1.92648 A8 1.98325 -0.00001 -0.00003 -0.00008 -0.00010 1.98314 A9 1.79818 0.00000 0.00011 0.00010 0.00021 1.79839 A10 2.00653 0.00000 -0.00002 0.00002 0.00000 2.00653 A11 1.90214 0.00000 0.00004 0.00007 0.00012 1.90226 A12 1.89176 0.00000 -0.00003 -0.00003 -0.00007 1.89170 A13 1.80278 0.00001 0.00007 0.00001 0.00008 1.80287 A14 1.99793 0.00000 -0.00001 0.00001 0.00000 1.99793 A15 1.85275 -0.00001 -0.00004 -0.00009 -0.00013 1.85262 A16 2.00908 0.00000 -0.00001 0.00001 0.00001 2.00908 A17 2.19480 -0.00001 0.00001 -0.00007 -0.00005 2.19474 A18 2.07890 0.00001 0.00000 0.00006 0.00005 2.07895 A19 1.86143 -0.00001 -0.00012 0.00000 -0.00012 1.86131 A20 1.68756 0.00000 -0.00009 0.00003 -0.00006 1.68751 A21 1.94721 0.00001 0.00009 0.00002 0.00010 1.94731 A22 2.04344 0.00000 0.00010 -0.00002 0.00007 2.04352 A23 1.95370 0.00000 -0.00002 -0.00001 -0.00003 1.95367 A24 2.13646 0.00001 -0.00001 0.00004 0.00003 2.13649 A25 2.19300 -0.00001 0.00003 -0.00003 0.00000 2.19300 A26 1.96575 0.00000 0.00001 0.00001 0.00002 1.96577 A27 2.13832 0.00001 0.00003 0.00001 0.00004 2.13836 A28 2.17905 -0.00001 -0.00004 -0.00002 -0.00007 2.17898 A29 2.15698 0.00000 0.00002 -0.00001 0.00001 2.15699 A30 2.15405 0.00000 0.00001 -0.00001 0.00001 2.15405 A31 1.97216 0.00000 -0.00003 0.00001 -0.00002 1.97214 A32 2.15429 0.00000 0.00001 -0.00001 0.00000 2.15429 A33 2.15883 0.00000 0.00002 -0.00001 0.00001 2.15885 A34 1.97003 0.00000 -0.00003 0.00002 -0.00001 1.97003 D1 3.13868 0.00001 0.00010 0.00009 0.00019 3.13887 D2 1.04222 0.00001 0.00014 0.00003 0.00016 1.04239 D3 -0.88466 0.00000 0.00006 -0.00005 0.00000 -0.88466 D4 0.03516 0.00000 0.00010 -0.00002 0.00007 0.03523 D5 -2.06129 0.00000 0.00013 -0.00009 0.00004 -2.06125 D6 2.29501 0.00000 0.00005 -0.00017 -0.00012 2.29489 D7 0.00173 0.00000 -0.00006 0.00003 -0.00003 0.00170 D8 -3.10879 -0.00001 -0.00005 -0.00013 -0.00018 -3.10896 D9 3.10239 0.00000 -0.00006 0.00016 0.00010 3.10249 D10 -0.00813 0.00000 -0.00005 0.00000 -0.00005 -0.00818 D11 0.99858 0.00000 -0.00020 -0.00020 -0.00040 0.99818 D12 -1.00720 0.00000 -0.00022 -0.00023 -0.00045 -1.00765 D13 -1.13260 0.00000 -0.00014 -0.00019 -0.00033 -1.13293 D14 -3.13838 -0.00001 -0.00016 -0.00022 -0.00038 -3.13876 D15 3.02728 0.00000 -0.00018 -0.00021 -0.00038 3.02690 D16 1.02150 0.00000 -0.00020 -0.00024 -0.00044 1.02106 D17 0.78924 0.00000 -0.00009 0.00004 -0.00004 0.78920 D18 -2.36432 0.00000 -0.00012 -0.00004 -0.00015 -2.36447 D19 3.04661 0.00000 -0.00013 -0.00007 -0.00020 3.04641 D20 -0.10695 0.00000 -0.00016 -0.00015 -0.00031 -0.10726 D21 -1.15223 0.00000 -0.00004 0.00006 0.00002 -1.15221 D22 1.97739 0.00000 -0.00007 -0.00001 -0.00009 1.97731 D23 -3.10962 0.00000 0.00003 0.00000 0.00003 -3.10959 D24 0.00311 0.00000 0.00002 0.00015 0.00016 0.00327 D25 -1.09613 0.00001 0.00013 0.00008 0.00021 -1.09592 D26 2.01660 0.00001 0.00012 0.00023 0.00035 2.01695 D27 0.91303 0.00000 0.00009 0.00000 0.00008 0.91311 D28 -2.25743 0.00000 0.00008 0.00014 0.00022 -2.25721 D29 0.92577 -0.00001 -0.00026 -0.00033 -0.00059 0.92518 D30 3.06691 0.00000 -0.00022 -0.00026 -0.00049 3.06642 D31 -1.10844 0.00000 -0.00022 -0.00028 -0.00050 -1.10894 D32 -0.94683 0.00000 -0.00013 0.00000 -0.00012 -0.94696 D33 2.18725 0.00000 -0.00017 0.00003 -0.00015 2.18710 D34 3.07103 0.00000 -0.00006 -0.00001 -0.00006 3.07096 D35 -0.07807 0.00000 -0.00011 0.00002 -0.00009 -0.07816 D36 1.09434 0.00000 -0.00011 0.00002 -0.00009 1.09425 D37 -2.05476 0.00000 -0.00016 0.00005 -0.00011 -2.05487 D38 0.06736 0.00001 0.00031 0.00035 0.00065 0.06802 D39 -1.86807 0.00002 0.00046 0.00033 0.00079 -1.86728 D40 0.10848 0.00000 0.00011 0.00000 0.00011 0.10859 D41 -3.02081 0.00000 0.00014 0.00008 0.00022 -3.02059 D42 -3.02531 0.00000 0.00016 -0.00003 0.00014 -3.02517 D43 0.12858 0.00000 0.00019 0.00005 0.00025 0.12883 D44 -3.13201 0.00000 0.00007 -0.00003 0.00004 -3.13198 D45 0.01033 0.00000 -0.00002 0.00014 0.00012 0.01045 D46 0.00101 0.00000 0.00001 0.00000 0.00001 0.00102 D47 -3.13984 0.00000 -0.00007 0.00016 0.00009 -3.13974 D48 -3.13011 0.00001 -0.00004 0.00021 0.00016 -3.12994 D49 0.01946 0.00000 0.00004 -0.00007 -0.00002 0.01943 D50 -0.00198 0.00000 -0.00008 0.00012 0.00005 -0.00194 D51 -3.13560 0.00000 0.00001 -0.00015 -0.00014 -3.13575 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001298 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-2.782696D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4938 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1047 -DE/DX = 0.0 ! ! R5 R(2,9) 1.881 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5067 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5078 -DE/DX = 0.0 ! ! R8 R(3,7) 1.108 -DE/DX = 0.0 ! ! R9 R(3,11) 1.4466 -DE/DX = 0.0 ! ! R10 R(3,12) 1.53 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0799 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4563 -DE/DX = 0.0 ! ! R13 R(9,11) 1.6969 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4854 -DE/DX = 0.0 ! ! R15 R(12,14) 1.3329 -DE/DX = 0.0 ! ! R16 R(13,17) 1.3359 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0816 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0814 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0807 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0798 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.1382 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.5858 -DE/DX = 0.0 ! ! A3 A(4,1,5) 125.2359 -DE/DX = 0.0 ! ! A4 A(1,2,8) 113.3639 -DE/DX = 0.0 ! ! A5 A(1,2,9) 104.3338 -DE/DX = 0.0 ! ! A6 A(1,2,13) 111.1906 -DE/DX = 0.0 ! ! A7 A(8,2,9) 110.3723 -DE/DX = 0.0 ! ! A8 A(8,2,13) 113.6317 -DE/DX = 0.0 ! ! A9 A(9,2,13) 103.0283 -DE/DX = 0.0 ! ! A10 A(4,3,7) 114.9659 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.9849 -DE/DX = 0.0 ! ! A12 A(4,3,12) 108.39 -DE/DX = 0.0 ! ! A13 A(7,3,11) 103.2919 -DE/DX = 0.0 ! ! A14 A(7,3,12) 114.4728 -DE/DX = 0.0 ! ! A15 A(11,3,12) 106.1548 -DE/DX = 0.0 ! ! A16 A(1,4,3) 115.1118 -DE/DX = 0.0 ! ! A17 A(1,4,6) 125.7527 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.1123 -DE/DX = 0.0 ! ! A19 A(2,9,10) 106.6522 -DE/DX = 0.0 ! ! A20 A(2,9,11) 96.6902 -DE/DX = 0.0 ! ! A21 A(10,9,11) 111.567 -DE/DX = 0.0 ! ! A22 A(3,11,9) 117.0807 -DE/DX = 0.0 ! ! A23 A(3,12,13) 111.9388 -DE/DX = 0.0 ! ! A24 A(3,12,14) 122.4101 -DE/DX = 0.0 ! ! A25 A(13,12,14) 125.6495 -DE/DX = 0.0 ! ! A26 A(2,13,12) 112.6291 -DE/DX = 0.0 ! ! A27 A(2,13,17) 122.5166 -DE/DX = 0.0 ! ! A28 A(12,13,17) 124.8504 -DE/DX = 0.0 ! ! A29 A(12,14,15) 123.5858 -DE/DX = 0.0 ! ! A30 A(12,14,16) 123.4178 -DE/DX = 0.0 ! ! A31 A(15,14,16) 112.9964 -DE/DX = 0.0 ! ! A32 A(13,17,18) 123.4318 -DE/DX = 0.0 ! ! A33 A(13,17,19) 123.6921 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.8747 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 179.833 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 59.715 -DE/DX = 0.0 ! ! D3 D(4,1,2,13) -50.6874 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 2.0146 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) -118.1034 -DE/DX = 0.0 ! ! D6 D(5,1,2,13) 131.4941 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0992 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -178.1203 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 177.7538 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.4658 -DE/DX = 0.0 ! ! D11 D(1,2,9,10) 57.2145 -DE/DX = 0.0 ! ! D12 D(1,2,9,11) -57.7082 -DE/DX = 0.0 ! ! D13 D(8,2,9,10) -64.8931 -DE/DX = 0.0 ! ! D14 D(8,2,9,11) -179.8158 -DE/DX = 0.0 ! ! D15 D(13,2,9,10) 173.4504 -DE/DX = 0.0 ! ! D16 D(13,2,9,11) 58.5277 -DE/DX = 0.0 ! ! D17 D(1,2,13,12) 45.2203 -DE/DX = 0.0 ! ! D18 D(1,2,13,17) -135.4656 -DE/DX = 0.0 ! ! D19 D(8,2,13,12) 174.5582 -DE/DX = 0.0 ! ! D20 D(8,2,13,17) -6.1278 -DE/DX = 0.0 ! ! D21 D(9,2,13,12) -66.0179 -DE/DX = 0.0 ! ! D22 D(9,2,13,17) 113.2962 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) -178.1679 -DE/DX = 0.0 ! ! D24 D(7,3,4,6) 0.1783 -DE/DX = 0.0 ! ! D25 D(11,3,4,1) -62.8035 -DE/DX = 0.0 ! ! D26 D(11,3,4,6) 115.5427 -DE/DX = 0.0 ! ! D27 D(12,3,4,1) 52.3125 -DE/DX = 0.0 ! ! D28 D(12,3,4,6) -129.3413 -DE/DX = 0.0 ! ! D29 D(4,3,11,9) 53.0426 -DE/DX = 0.0 ! ! D30 D(7,3,11,9) 175.7207 -DE/DX = 0.0 ! ! D31 D(12,3,11,9) -63.5091 -DE/DX = 0.0 ! ! D32 D(4,3,12,13) -54.2496 -DE/DX = 0.0 ! ! D33 D(4,3,12,14) 125.3202 -DE/DX = 0.0 ! ! D34 D(7,3,12,13) 175.957 -DE/DX = 0.0 ! ! D35 D(7,3,12,14) -4.4732 -DE/DX = 0.0 ! ! D36 D(11,3,12,13) 62.7011 -DE/DX = 0.0 ! ! D37 D(11,3,12,14) -117.7291 -DE/DX = 0.0 ! ! D38 D(2,9,11,3) 3.8595 -DE/DX = 0.0 ! ! D39 D(10,9,11,3) -107.0328 -DE/DX = 0.0 ! ! D40 D(3,12,13,2) 6.2155 -DE/DX = 0.0 ! ! D41 D(3,12,13,17) -173.0797 -DE/DX = 0.0 ! ! D42 D(14,12,13,2) -173.3376 -DE/DX = 0.0 ! ! D43 D(14,12,13,17) 7.3672 -DE/DX = 0.0 ! ! D44 D(3,12,14,15) -179.4512 -DE/DX = 0.0 ! ! D45 D(3,12,14,16) 0.5918 -DE/DX = 0.0 ! ! D46 D(13,12,14,15) 0.0577 -DE/DX = 0.0 ! ! D47 D(13,12,14,16) -179.8993 -DE/DX = 0.0 ! ! D48 D(2,13,17,18) -179.3421 -DE/DX = 0.0 ! ! D49 D(2,13,17,19) 1.1147 -DE/DX = 0.0 ! ! D50 D(12,13,17,18) -0.1136 -DE/DX = 0.0 ! ! D51 D(12,13,17,19) -179.6568 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.703576 0.329923 -0.159720 2 6 0 -0.219711 0.191577 -0.262581 3 6 0 -1.129517 2.667979 -0.136122 4 6 0 -2.177679 1.584885 -0.093563 5 1 0 -2.305923 -0.569617 -0.107922 6 1 0 -3.215985 1.862400 0.012204 7 1 0 -1.520700 3.701032 -0.049400 8 1 0 0.120046 -0.858411 -0.311171 9 16 0 0.434278 1.020060 1.294385 10 8 0 -0.184170 0.336732 2.421943 11 8 0 -0.271970 2.538760 1.021757 12 6 0 -0.237131 2.428439 -1.355640 13 6 0 0.332803 1.056816 -1.365420 14 6 0 -0.028270 3.363087 -2.282681 15 1 0 0.591479 3.211584 -3.156045 16 1 0 -0.461349 4.353027 -2.238517 17 6 0 1.246485 0.616002 -2.234577 18 1 0 1.660271 1.226641 -3.024461 19 1 0 1.644439 -0.387772 -2.227798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493846 0.000000 3 C 2.407614 2.641270 0.000000 4 C 1.343161 2.409048 1.507829 0.000000 5 H 1.083826 2.226121 3.444816 2.158364 0.000000 6 H 2.159959 3.441629 2.241497 1.079944 2.599490 7 H 3.377868 3.748906 1.108036 2.216224 4.342632 8 H 2.181897 1.104658 3.745327 3.361040 2.451538 9 S 2.676029 1.881018 2.684668 3.011270 3.464425 10 O 2.995601 2.688680 3.587769 3.443796 3.423963 11 O 2.885194 2.676103 1.446641 2.405316 3.882673 12 C 2.825678 2.489705 1.530018 2.463767 3.850330 13 C 2.475667 1.506706 2.499080 2.863390 3.345066 14 C 4.063705 3.765094 2.510704 3.546012 5.038199 15 H 4.748601 4.260353 3.518134 4.437700 5.655394 16 H 4.695731 4.613066 2.775950 3.899901 5.672240 17 C 3.617974 2.493720 3.776177 4.153021 4.306734 18 H 4.508471 3.497667 4.266483 4.842352 5.240558 19 H 4.000155 2.769978 4.626829 4.801554 4.486903 6 7 8 9 10 6 H 0.000000 7 H 2.501670 0.000000 8 H 4.317000 4.852741 0.000000 9 S 3.959538 3.579848 2.491025 0.000000 10 O 4.162500 4.383191 2.998470 1.456297 0.000000 11 O 3.184947 2.014344 3.670306 1.696927 2.610968 12 C 3.326405 2.230091 3.467257 3.075216 4.318353 13 C 3.891107 3.487013 2.196543 2.661993 3.889717 14 C 4.204769 2.707231 4.661534 4.301061 5.596125 15 H 5.133700 3.788417 4.988027 4.963246 6.323002 16 H 4.342463 2.517847 5.586749 4.938847 6.158517 17 C 5.149289 4.685054 2.672499 3.643696 4.879338 18 H 5.779567 5.009209 3.752556 4.494237 5.818695 19 H 5.805566 5.610868 2.493739 3.981489 5.048644 11 12 13 14 15 11 O 0.000000 12 C 2.380211 0.000000 13 C 2.874113 1.485352 0.000000 14 C 3.414413 1.332890 2.508113 0.000000 15 H 4.318827 2.131049 2.813588 1.081576 0.000000 16 H 3.735883 2.129269 3.501140 1.081429 1.803662 17 C 4.075098 2.501714 1.335877 3.028827 2.831110 18 H 4.671948 2.798109 2.131532 2.822377 2.258236 19 H 4.774602 3.497428 2.133288 4.107299 3.863383 16 17 18 19 16 H 0.000000 17 C 4.108780 0.000000 18 H 3.859180 1.080748 0.000000 19 H 5.187449 1.079803 1.800347 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540934 -0.127183 1.716754 2 6 0 -0.334438 0.960063 0.713344 3 6 0 0.401768 -1.457432 -0.054787 4 6 0 -0.171201 -1.361230 1.336615 5 1 0 -1.001955 0.123137 2.665162 6 1 0 -0.277067 -2.260864 1.924604 7 1 0 0.676463 -2.481158 -0.377700 8 1 0 -0.656325 1.954069 1.071967 9 16 0 -1.368848 0.431100 -0.765988 10 8 0 -2.733944 0.270723 -0.284746 11 8 0 -0.613089 -1.068584 -1.009581 12 6 0 1.526315 -0.428284 -0.185948 13 6 0 1.070703 0.939951 0.169892 14 6 0 2.758792 -0.761694 -0.568613 15 1 0 3.569703 -0.051775 -0.659417 16 1 0 3.051202 -1.771695 -0.821361 17 6 0 1.799149 2.049851 0.021386 18 1 0 2.804072 2.053758 -0.376269 19 1 0 1.450824 3.035569 0.291575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6649009 0.9800764 0.8638914 ********************************************************************** 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 -- -1.17484 -1.11398 -1.04104 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78428 -0.71287 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61300 -0.60074 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53120 -0.52522 -0.50995 -0.48438 Alpha occ. eigenvalues -- -0.47776 -0.47413 -0.45598 -0.43658 -0.41082 Alpha occ. eigenvalues -- -0.40026 -0.38627 -0.36635 -0.32434 Alpha virt. eigenvalues -- -0.01177 -0.00285 0.01384 0.03073 0.04615 Alpha virt. eigenvalues -- 0.05557 0.11178 0.11455 0.12666 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19810 0.20261 0.20497 0.20580 0.20898 Alpha virt. eigenvalues -- 0.21125 0.21381 0.21588 0.21766 0.22625 Alpha virt. eigenvalues -- 0.22678 0.23119 0.26575 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17484 -1.11398 -1.04104 -1.01047 -0.99285 1 1 C 1S 0.21972 -0.17918 -0.07502 0.44142 -0.09938 2 1PX 0.02100 -0.05276 -0.02046 0.02671 -0.01939 3 1PY -0.00469 0.03896 -0.05326 -0.04915 0.12494 4 1PZ -0.10011 0.05908 0.01432 -0.05545 -0.00806 5 2 C 1S 0.28226 -0.14386 -0.20814 0.25203 0.20624 6 1PX -0.01903 -0.09727 -0.08572 -0.03621 0.06457 7 1PY -0.08807 0.05444 -0.02948 -0.08454 0.06844 8 1PZ -0.04885 -0.01657 0.00574 0.09619 -0.06267 9 3 C 1S 0.22274 -0.32567 0.17610 -0.07238 -0.27403 10 1PX -0.05910 0.01480 -0.15986 -0.05486 -0.11658 11 1PY 0.08889 -0.07998 0.00106 -0.02280 0.02588 12 1PZ 0.00385 0.00122 -0.10515 0.16042 -0.10204 13 4 C 1S 0.19181 -0.22664 0.03519 0.32552 -0.27042 14 1PX -0.00322 -0.02631 -0.00757 -0.05053 -0.03507 15 1PY 0.08141 -0.06160 -0.03509 0.13574 -0.00530 16 1PZ -0.05930 0.06794 -0.05442 0.06004 0.03375 17 5 H 1S 0.05920 -0.04573 -0.03106 0.16769 -0.03106 18 6 H 1S 0.04646 -0.06482 0.01624 0.11324 -0.11176 19 7 H 1S 0.05726 -0.10946 0.06965 -0.05335 -0.13524 20 8 H 1S 0.08821 -0.03354 -0.09776 0.09588 0.10446 21 9 S 1S 0.52269 0.27362 0.01951 -0.04693 0.11101 22 1PX -0.08347 -0.28348 0.07700 0.04395 0.16370 23 1PY -0.10770 -0.00354 -0.14179 0.07035 -0.05699 24 1PZ 0.16688 0.05736 -0.05574 0.06087 -0.00881 25 1D 0 -0.02317 -0.02164 -0.00836 0.01753 -0.00103 26 1D+1 -0.01768 -0.03894 -0.00026 0.01640 0.01566 27 1D-1 0.00384 0.00046 -0.00075 0.00052 0.01257 28 1D+2 0.03955 0.04549 -0.02104 -0.00595 -0.02508 29 1D-2 -0.00327 0.01218 -0.02174 0.00749 -0.01315 30 10 O 1S 0.39404 0.49878 -0.10826 -0.10954 -0.21244 31 1PX 0.22870 0.20502 -0.02716 -0.02810 -0.02796 32 1PY 0.01116 0.02726 -0.02794 0.00671 -0.01511 33 1PZ -0.05391 -0.07612 0.00413 0.02949 0.01722 34 11 O 1S 0.30185 -0.20399 0.59892 -0.29468 0.33274 35 1PX 0.00410 -0.12762 0.06054 -0.04018 -0.06335 36 1PY 0.10059 0.02790 0.02218 -0.01400 0.10100 37 1PZ 0.11688 -0.09060 0.11229 -0.01396 -0.01498 38 12 C 1S 0.15925 -0.29671 -0.21371 -0.32536 -0.26869 39 1PX -0.07402 0.06127 -0.08510 -0.13132 -0.07634 40 1PY 0.00923 0.00195 -0.11433 0.01278 0.17316 41 1PZ 0.01951 -0.01739 -0.01835 0.06995 0.02000 42 13 C 1S 0.18042 -0.25086 -0.39759 -0.11011 0.27675 43 1PX -0.06384 0.00892 -0.05183 -0.14815 -0.02914 44 1PY -0.04677 0.06064 -0.05812 0.01218 0.18086 45 1PZ 0.00785 0.00085 0.00245 0.08059 0.01136 46 14 C 1S 0.04095 -0.13489 -0.18225 -0.35938 -0.30138 47 1PX -0.03466 0.07584 0.05063 0.09912 0.09125 48 1PY 0.00746 -0.01701 -0.05138 -0.03615 0.02268 49 1PZ 0.00996 -0.02304 -0.02732 -0.02406 -0.02805 50 15 H 1S 0.01163 -0.04425 -0.08569 -0.14379 -0.09391 51 16 H 1S 0.01301 -0.04653 -0.05220 -0.13499 -0.13521 52 17 C 1S 0.05281 -0.11031 -0.32606 -0.15156 0.31613 53 1PX -0.02878 0.03201 0.06470 -0.01057 -0.08160 54 1PY -0.03308 0.05992 0.10816 0.05676 -0.05429 55 1PZ 0.00519 -0.00542 -0.01444 0.01594 0.01913 56 18 H 1S 0.01404 -0.03963 -0.12365 -0.08238 0.10203 57 19 H 1S 0.01854 -0.03358 -0.11812 -0.04118 0.13784 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78428 -0.71287 1 1 C 1S -0.10876 0.31958 -0.17877 0.16371 -0.22790 2 1PX 0.03159 -0.02416 0.05199 0.03116 0.09239 3 1PY -0.16089 -0.17511 -0.23454 -0.00444 -0.12050 4 1PZ 0.02985 0.09920 -0.03025 0.06475 -0.08704 5 2 C 1S -0.27647 -0.22359 -0.27479 -0.11312 0.12882 6 1PX 0.08631 -0.05708 0.04173 0.16730 0.20615 7 1PY 0.04263 -0.05866 -0.09542 -0.10481 0.14095 8 1PZ -0.00693 0.11286 -0.21469 0.10662 -0.12256 9 3 C 1S 0.29283 -0.28845 -0.08224 -0.18967 -0.09901 10 1PX -0.07887 -0.10306 0.06632 0.00951 -0.18837 11 1PY -0.08126 -0.01628 0.10098 0.16906 -0.10952 12 1PZ 0.05300 0.04192 0.22014 -0.08931 0.13368 13 4 C 1S 0.24737 0.24698 0.21676 -0.10074 0.25161 14 1PX 0.04013 -0.11782 0.02909 -0.04024 0.01292 15 1PY -0.09009 0.10020 -0.04744 0.15611 -0.19327 16 1PZ -0.07411 0.19260 0.01274 0.11003 0.00823 17 5 H 1S -0.06131 0.17649 -0.14295 0.09856 -0.19451 18 6 H 1S 0.12953 0.13161 0.12286 -0.08550 0.21842 19 7 H 1S 0.14707 -0.13477 -0.11568 -0.16319 -0.03242 20 8 H 1S -0.11356 -0.09668 -0.22226 -0.11524 0.07211 21 9 S 1S -0.20611 -0.03167 0.33900 -0.31887 -0.13032 22 1PX -0.16883 -0.03477 0.10889 -0.10087 -0.00106 23 1PY 0.01829 -0.13261 -0.11663 -0.06654 0.01455 24 1PZ -0.03880 -0.08163 -0.07734 -0.07575 -0.00495 25 1D 0 -0.01037 -0.01008 -0.01472 -0.01360 -0.00690 26 1D+1 -0.02122 -0.01481 0.00219 -0.01820 0.00639 27 1D-1 -0.01632 0.00042 0.00562 -0.00819 0.00363 28 1D+2 0.02561 -0.01899 -0.02351 0.01424 0.00062 29 1D-2 0.01058 -0.01611 -0.02070 -0.00410 0.00955 30 10 O 1S 0.27959 0.00281 -0.28136 0.32054 0.14403 31 1PX -0.01296 -0.00865 0.08986 -0.11370 -0.08417 32 1PY 0.00529 -0.03294 -0.03136 -0.02770 -0.00522 33 1PZ -0.02134 -0.01558 -0.04905 0.00226 0.01447 34 11 O 1S -0.02162 0.25515 -0.15795 0.17994 0.10761 35 1PX 0.11514 -0.15456 -0.21124 0.02753 -0.07181 36 1PY -0.16593 0.06504 0.29354 -0.04061 -0.08602 37 1PZ 0.07873 -0.06872 -0.03681 -0.06878 -0.00412 38 12 C 1S -0.12494 -0.10444 0.13886 0.22587 -0.20156 39 1PX -0.15756 0.24775 -0.08043 -0.08785 0.09508 40 1PY 0.01064 0.03837 0.12895 0.22675 0.13868 41 1PZ 0.05341 -0.05082 0.06766 0.05684 0.02930 42 13 C 1S 0.11739 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0.04856 26 1D+1 0.09433 27 1D-1 0.02511 28 1D+2 0.08311 29 1D-2 0.11284 30 10 O 1S 1.88291 31 1PX 1.34878 32 1PY 1.68103 33 1PZ 1.74684 34 11 O 1S 1.87967 35 1PX 1.57556 36 1PY 1.55180 37 1PZ 1.56567 38 12 C 1S 1.11193 39 1PX 0.97881 40 1PY 0.97447 41 1PZ 0.98228 42 13 C 1S 1.08864 43 1PX 0.92470 44 1PY 0.94866 45 1PZ 0.94773 46 14 C 1S 1.12098 47 1PX 1.04353 48 1PY 1.14181 49 1PZ 1.01447 50 15 H 1S 0.84058 51 16 H 1S 0.84101 52 17 C 1S 1.12111 53 1PX 1.11303 54 1PY 1.07411 55 1PZ 1.07628 56 18 H 1S 0.83487 57 19 H 1S 0.83819 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062028 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422797 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.838381 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269295 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.845602 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830683 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850699 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.818500 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.812578 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.659562 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572701 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047482 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.909724 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.320798 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840580 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841005 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.384526 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834871 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838188 Mulliken charges: 1 1 C -0.062028 2 C -0.422797 3 C 0.161619 4 C -0.269295 5 H 0.154398 6 H 0.169317 7 H 0.149301 8 H 0.181500 9 S 1.187422 10 O -0.659562 11 O -0.572701 12 C -0.047482 13 C 0.090276 14 C -0.320798 15 H 0.159420 16 H 0.158995 17 C -0.384526 18 H 0.165129 19 H 0.161812 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092370 2 C -0.241297 3 C 0.310920 4 C -0.099978 9 S 1.187422 10 O -0.659562 11 O -0.572701 12 C -0.047482 13 C 0.090276 14 C -0.002384 17 C -0.057584 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6574 Y= 1.1126 Z= 0.5405 Tot= 3.8609 N-N= 3.512230466649D+02 E-N=-6.304159566714D+02 KE=-3.450276821164D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174836 -0.999005 2 O -1.113977 -0.984349 3 O -1.041036 -0.953608 4 O -1.010471 -0.991936 5 O -0.992850 -0.953025 6 O -0.904349 -0.877152 7 O -0.867333 -0.847400 8 O -0.801771 -0.734041 9 O -0.784281 -0.744140 10 O -0.712866 -0.711326 11 O -0.646208 -0.615962 12 O -0.640481 -0.560219 13 O -0.612997 -0.600430 14 O -0.600738 -0.537650 15 O -0.560662 -0.515113 16 O -0.549660 -0.451280 17 O -0.531203 -0.498904 18 O -0.525222 -0.499881 19 O -0.509954 -0.482493 20 O -0.484383 -0.402248 21 O -0.477763 -0.417212 22 O -0.474130 -0.394042 23 O -0.455979 -0.424282 24 O -0.436578 -0.417076 25 O -0.410825 -0.334258 26 O -0.400262 -0.294462 27 O -0.386273 -0.372170 28 O -0.366345 -0.359590 29 O -0.324335 -0.278130 30 V -0.011773 -0.278033 31 V -0.002852 -0.160270 32 V 0.013843 -0.209449 33 V 0.030733 -0.194130 34 V 0.046150 -0.141410 35 V 0.055575 -0.241826 36 V 0.111782 -0.210119 37 V 0.114552 -0.160488 38 V 0.126662 -0.216727 39 V 0.130982 -0.218872 40 V 0.135330 -0.214676 41 V 0.146393 -0.230440 42 V 0.184448 -0.243474 43 V 0.188379 -0.243511 44 V 0.194556 -0.178961 45 V 0.198099 -0.200341 46 V 0.202613 -0.147435 47 V 0.204967 -0.166182 48 V 0.205801 -0.227467 49 V 0.208979 -0.166474 50 V 0.211248 -0.219123 51 V 0.213811 -0.220645 52 V 0.215882 -0.261251 53 V 0.217664 -0.247184 54 V 0.226251 -0.246490 55 V 0.226779 -0.129242 56 V 0.231186 -0.117557 57 V 0.265747 -0.035418 Total kinetic energy from orbitals=-3.450276821164D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C8H8O2S1|BT1215|05-Mar-20 18|0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full||Title Card Required||0,1|C,-1.7035760942,0.3299231281,-0.15 97199187|C,-0.2197113231,0.1915767709,-0.2625813705|C,-1.1295166833,2. 6679792499,-0.1361223811|C,-2.1776790112,1.584885216,-0.0935626138|H,- 2.3059232671,-0.5696172504,-0.1079220415|H,-3.2159848947,1.8624000845, 0.0122035065|H,-1.5207000183,3.701032379,-0.0494002668|H,0.1200462833, -0.8584107516,-0.3111708559|S,0.4342780219,1.0200601736,1.2943848134|O ,-0.184169811,0.3367322591,2.4219426191|O,-0.2719700757,2.5387601314,1 .0217574891|C,-0.2371307593,2.4284387715,-1.3556401564|C,0.3328034439, 1.0568159918,-1.3654199157|C,-0.028270193,3.363087157,-2.2826811546|H, 0.5914792346,3.2115842203,-3.1560449486|H,-0.4613493771,4.35302664,-2. 2385173242|C,1.2464852079,0.6160016433,-2.2345773896|H,1.660271364,1.2 26640869,-3.0244611469|H,1.6444385525,-0.3877716433,-2.2277983737||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-0.0340881|RMSD=4.024e-009|RMSF=1.3 90e-005|Dipole=0.2847662,0.1150904,-1.4876187|PG=C01 [X(C8H8O2S1)]||@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 16:55:36 2018. 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\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy Product Opt PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.7035760942,0.3299231281,-0.1597199187 C,0,-0.2197113231,0.1915767709,-0.2625813705 C,0,-1.1295166833,2.6679792499,-0.1361223811 C,0,-2.1776790112,1.584885216,-0.0935626138 H,0,-2.3059232671,-0.5696172504,-0.1079220415 H,0,-3.2159848947,1.8624000845,0.0122035065 H,0,-1.5207000183,3.701032379,-0.0494002668 H,0,0.1200462833,-0.8584107516,-0.3111708559 S,0,0.4342780219,1.0200601736,1.2943848134 O,0,-0.184169811,0.3367322591,2.4219426191 O,0,-0.2719700757,2.5387601314,1.0217574891 C,0,-0.2371307593,2.4284387715,-1.3556401564 C,0,0.3328034439,1.0568159918,-1.3654199157 C,0,-0.028270193,3.363087157,-2.2826811546 H,0,0.5914792346,3.2115842203,-3.1560449486 H,0,-0.4613493771,4.35302664,-2.2385173242 C,0,1.2464852079,0.6160016433,-2.2345773896 H,0,1.660271364,1.226640869,-3.0244611469 H,0,1.6444385525,-0.3877716433,-2.2277983737 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4938 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3432 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0838 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.1047 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.881 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.5067 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5078 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.108 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.4466 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.53 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0799 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.4563 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.6969 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4854 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.3329 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.3359 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0816 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0814 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0807 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0798 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 116.1382 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.5858 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 125.2359 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 113.3639 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 104.3338 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 111.1906 calculate D2E/DX2 analytically ! ! A7 A(8,2,9) 110.3723 calculate D2E/DX2 analytically ! ! A8 A(8,2,13) 113.6317 calculate D2E/DX2 analytically ! ! A9 A(9,2,13) 103.0283 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 114.9659 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 108.9849 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 108.39 calculate D2E/DX2 analytically ! ! A13 A(7,3,11) 103.2919 calculate D2E/DX2 analytically ! ! A14 A(7,3,12) 114.4728 calculate D2E/DX2 analytically ! ! A15 A(11,3,12) 106.1548 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 115.1118 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 125.7527 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.1123 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 106.6522 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 96.6902 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 111.567 calculate D2E/DX2 analytically ! ! A22 A(3,11,9) 117.0807 calculate D2E/DX2 analytically ! ! A23 A(3,12,13) 111.9388 calculate D2E/DX2 analytically ! ! A24 A(3,12,14) 122.4101 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 125.6495 calculate D2E/DX2 analytically ! ! A26 A(2,13,12) 112.6291 calculate D2E/DX2 analytically ! ! A27 A(2,13,17) 122.5166 calculate D2E/DX2 analytically ! ! A28 A(12,13,17) 124.8504 calculate D2E/DX2 analytically ! ! A29 A(12,14,15) 123.5858 calculate D2E/DX2 analytically ! ! A30 A(12,14,16) 123.4178 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 112.9964 calculate D2E/DX2 analytically ! ! A32 A(13,17,18) 123.4318 calculate D2E/DX2 analytically ! ! A33 A(13,17,19) 123.6921 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 112.8747 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 179.833 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 59.715 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,13) -50.6874 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 2.0146 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) -118.1034 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,13) 131.4941 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0992 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -178.1203 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 177.7538 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.4658 calculate D2E/DX2 analytically ! ! D11 D(1,2,9,10) 57.2145 calculate D2E/DX2 analytically ! ! D12 D(1,2,9,11) -57.7082 calculate D2E/DX2 analytically ! ! D13 D(8,2,9,10) -64.8931 calculate D2E/DX2 analytically ! ! D14 D(8,2,9,11) -179.8158 calculate D2E/DX2 analytically ! ! D15 D(13,2,9,10) 173.4504 calculate D2E/DX2 analytically ! ! D16 D(13,2,9,11) 58.5277 calculate D2E/DX2 analytically ! ! D17 D(1,2,13,12) 45.2203 calculate D2E/DX2 analytically ! ! D18 D(1,2,13,17) -135.4656 calculate D2E/DX2 analytically ! ! D19 D(8,2,13,12) 174.5582 calculate D2E/DX2 analytically ! ! D20 D(8,2,13,17) -6.1278 calculate D2E/DX2 analytically ! ! D21 D(9,2,13,12) -66.0179 calculate D2E/DX2 analytically ! ! D22 D(9,2,13,17) 113.2962 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,1) -178.1679 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,6) 0.1783 calculate D2E/DX2 analytically ! ! D25 D(11,3,4,1) -62.8035 calculate D2E/DX2 analytically ! ! D26 D(11,3,4,6) 115.5427 calculate D2E/DX2 analytically ! ! D27 D(12,3,4,1) 52.3125 calculate D2E/DX2 analytically ! ! D28 D(12,3,4,6) -129.3413 calculate D2E/DX2 analytically ! ! D29 D(4,3,11,9) 53.0426 calculate D2E/DX2 analytically ! ! D30 D(7,3,11,9) 175.7207 calculate D2E/DX2 analytically ! ! D31 D(12,3,11,9) -63.5091 calculate D2E/DX2 analytically ! ! D32 D(4,3,12,13) -54.2496 calculate D2E/DX2 analytically ! ! D33 D(4,3,12,14) 125.3202 calculate D2E/DX2 analytically ! ! D34 D(7,3,12,13) 175.957 calculate D2E/DX2 analytically ! ! D35 D(7,3,12,14) -4.4732 calculate D2E/DX2 analytically ! ! D36 D(11,3,12,13) 62.7011 calculate D2E/DX2 analytically ! ! D37 D(11,3,12,14) -117.7291 calculate D2E/DX2 analytically ! ! D38 D(2,9,11,3) 3.8595 calculate D2E/DX2 analytically ! ! D39 D(10,9,11,3) -107.0328 calculate D2E/DX2 analytically ! ! D40 D(3,12,13,2) 6.2155 calculate D2E/DX2 analytically ! ! D41 D(3,12,13,17) -173.0797 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,2) -173.3376 calculate D2E/DX2 analytically ! ! D43 D(14,12,13,17) 7.3672 calculate D2E/DX2 analytically ! ! D44 D(3,12,14,15) -179.4512 calculate D2E/DX2 analytically ! ! D45 D(3,12,14,16) 0.5918 calculate D2E/DX2 analytically ! ! D46 D(13,12,14,15) 0.0577 calculate D2E/DX2 analytically ! ! D47 D(13,12,14,16) -179.8993 calculate D2E/DX2 analytically ! ! D48 D(2,13,17,18) -179.3421 calculate D2E/DX2 analytically ! ! D49 D(2,13,17,19) 1.1147 calculate D2E/DX2 analytically ! ! D50 D(12,13,17,18) -0.1136 calculate D2E/DX2 analytically ! ! D51 D(12,13,17,19) -179.6568 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 -1.703576 0.329923 -0.159720 2 6 0 -0.219711 0.191577 -0.262581 3 6 0 -1.129517 2.667979 -0.136122 4 6 0 -2.177679 1.584885 -0.093563 5 1 0 -2.305923 -0.569617 -0.107922 6 1 0 -3.215985 1.862400 0.012204 7 1 0 -1.520700 3.701032 -0.049400 8 1 0 0.120046 -0.858411 -0.311171 9 16 0 0.434278 1.020060 1.294385 10 8 0 -0.184170 0.336732 2.421943 11 8 0 -0.271970 2.538760 1.021757 12 6 0 -0.237131 2.428439 -1.355640 13 6 0 0.332803 1.056816 -1.365420 14 6 0 -0.028270 3.363087 -2.282681 15 1 0 0.591479 3.211584 -3.156045 16 1 0 -0.461349 4.353027 -2.238517 17 6 0 1.246485 0.616002 -2.234577 18 1 0 1.660271 1.226641 -3.024461 19 1 0 1.644439 -0.387772 -2.227798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493846 0.000000 3 C 2.407614 2.641270 0.000000 4 C 1.343161 2.409048 1.507829 0.000000 5 H 1.083826 2.226121 3.444816 2.158364 0.000000 6 H 2.159959 3.441629 2.241497 1.079944 2.599490 7 H 3.377868 3.748906 1.108036 2.216224 4.342632 8 H 2.181897 1.104658 3.745327 3.361040 2.451538 9 S 2.676029 1.881018 2.684668 3.011270 3.464425 10 O 2.995601 2.688680 3.587769 3.443796 3.423963 11 O 2.885194 2.676103 1.446641 2.405316 3.882673 12 C 2.825678 2.489705 1.530018 2.463767 3.850330 13 C 2.475667 1.506706 2.499080 2.863390 3.345066 14 C 4.063705 3.765094 2.510704 3.546012 5.038199 15 H 4.748601 4.260353 3.518134 4.437700 5.655394 16 H 4.695731 4.613066 2.775950 3.899901 5.672240 17 C 3.617974 2.493720 3.776177 4.153021 4.306734 18 H 4.508471 3.497667 4.266483 4.842352 5.240558 19 H 4.000155 2.769978 4.626829 4.801554 4.486903 6 7 8 9 10 6 H 0.000000 7 H 2.501670 0.000000 8 H 4.317000 4.852741 0.000000 9 S 3.959538 3.579848 2.491025 0.000000 10 O 4.162500 4.383191 2.998470 1.456297 0.000000 11 O 3.184947 2.014344 3.670306 1.696927 2.610968 12 C 3.326405 2.230091 3.467257 3.075216 4.318353 13 C 3.891107 3.487013 2.196543 2.661993 3.889717 14 C 4.204769 2.707231 4.661534 4.301061 5.596125 15 H 5.133700 3.788417 4.988027 4.963246 6.323002 16 H 4.342463 2.517847 5.586749 4.938847 6.158517 17 C 5.149289 4.685054 2.672499 3.643696 4.879338 18 H 5.779567 5.009209 3.752556 4.494237 5.818695 19 H 5.805566 5.610868 2.493739 3.981489 5.048644 11 12 13 14 15 11 O 0.000000 12 C 2.380211 0.000000 13 C 2.874113 1.485352 0.000000 14 C 3.414413 1.332890 2.508113 0.000000 15 H 4.318827 2.131049 2.813588 1.081576 0.000000 16 H 3.735883 2.129269 3.501140 1.081429 1.803662 17 C 4.075098 2.501714 1.335877 3.028827 2.831110 18 H 4.671948 2.798109 2.131532 2.822377 2.258236 19 H 4.774602 3.497428 2.133288 4.107299 3.863383 16 17 18 19 16 H 0.000000 17 C 4.108780 0.000000 18 H 3.859180 1.080748 0.000000 19 H 5.187449 1.079803 1.800347 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540934 -0.127183 1.716754 2 6 0 -0.334438 0.960063 0.713344 3 6 0 0.401768 -1.457432 -0.054787 4 6 0 -0.171201 -1.361230 1.336615 5 1 0 -1.001955 0.123137 2.665162 6 1 0 -0.277067 -2.260864 1.924604 7 1 0 0.676463 -2.481158 -0.377700 8 1 0 -0.656325 1.954069 1.071967 9 16 0 -1.368848 0.431100 -0.765988 10 8 0 -2.733944 0.270723 -0.284746 11 8 0 -0.613089 -1.068584 -1.009581 12 6 0 1.526315 -0.428284 -0.185948 13 6 0 1.070703 0.939951 0.169892 14 6 0 2.758792 -0.761694 -0.568613 15 1 0 3.569703 -0.051775 -0.659417 16 1 0 3.051202 -1.771695 -0.821361 17 6 0 1.799149 2.049851 0.021386 18 1 0 2.804072 2.053758 -0.376269 19 1 0 1.450824 3.035569 0.291575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6649009 0.9800764 0.8638914 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.022217231175 -0.240340489102 3.244194940084 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.631996036404 1.814255851954 1.348025163020 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.759231096564 -2.754147981022 -0.103531902420 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.323523942116 -2.572351804669 2.525836854739 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -1.893421048676 0.232695619283 5.036426001609 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -0.523580110743 -4.272413793506 3.636975270241 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 H7 Shell 7 S 6 bf 19 - 19 1.278330378649 -4.688708210102 -0.713749675070 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 20 - 20 -1.240274907258 3.692655065602 2.025724509125 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 S9 Shell 9 SPD 6 bf 21 - 29 -2.586747963764 0.814660710505 -1.447507896348 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 O10 Shell 10 SP 6 bf 30 - 33 -5.166405185337 0.511592319934 -0.538091931341 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 O11 Shell 11 SP 6 bf 34 - 37 -1.158570857627 -2.019331815537 -1.907831404351 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 C12 Shell 12 SP 6 bf 38 - 41 2.884316410546 -0.809338672052 -0.351391628989 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 42 - 45 2.023334789973 1.776249253415 0.321050103107 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 5.213361642400 -1.439392311690 -1.074522287753 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 6.745761578631 -0.097840356567 -1.246117085727 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 5.765935404977 -3.348018729581 -1.552147306745 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 3.399899071544 3.873656269910 0.040413619716 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 5.298929045638 3.881039716192 -0.711045023771 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 2.741660614719 5.736394584953 0.550997168418 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 351.2230466649 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\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy Product Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880635415E-01 A.U. after 2 cycles NFock= 1 Conv=0.91D-09 -V/T= 0.9990 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=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.03D-02 Max=7.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.14D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 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 -- -1.17484 -1.11398 -1.04104 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78428 -0.71287 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61300 -0.60074 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53120 -0.52522 -0.50995 -0.48438 Alpha occ. eigenvalues -- -0.47776 -0.47413 -0.45598 -0.43658 -0.41082 Alpha occ. eigenvalues -- -0.40026 -0.38627 -0.36635 -0.32434 Alpha virt. eigenvalues -- -0.01177 -0.00285 0.01384 0.03073 0.04615 Alpha virt. eigenvalues -- 0.05557 0.11178 0.11455 0.12666 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19810 0.20261 0.20497 0.20580 0.20898 Alpha virt. eigenvalues -- 0.21125 0.21381 0.21588 0.21766 0.22625 Alpha virt. eigenvalues -- 0.22678 0.23119 0.26575 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17484 -1.11398 -1.04104 -1.01047 -0.99285 1 1 C 1S 0.21972 -0.17918 -0.07502 0.44142 -0.09938 2 1PX 0.02100 -0.05276 -0.02046 0.02671 -0.01939 3 1PY -0.00469 0.03896 -0.05326 -0.04915 0.12494 4 1PZ -0.10011 0.05908 0.01432 -0.05545 -0.00806 5 2 C 1S 0.28226 -0.14386 -0.20814 0.25203 0.20624 6 1PX -0.01903 -0.09727 -0.08572 -0.03621 0.06457 7 1PY -0.08807 0.05444 -0.02948 -0.08454 0.06844 8 1PZ -0.04885 -0.01657 0.00574 0.09619 -0.06267 9 3 C 1S 0.22274 -0.32567 0.17610 -0.07238 -0.27403 10 1PX -0.05910 0.01480 -0.15986 -0.05486 -0.11658 11 1PY 0.08889 -0.07998 0.00106 -0.02280 0.02588 12 1PZ 0.00385 0.00122 -0.10515 0.16042 -0.10204 13 4 C 1S 0.19181 -0.22664 0.03519 0.32552 -0.27042 14 1PX -0.00322 -0.02631 -0.00757 -0.05053 -0.03507 15 1PY 0.08141 -0.06160 -0.03509 0.13574 -0.00530 16 1PZ -0.05930 0.06794 -0.05442 0.06004 0.03375 17 5 H 1S 0.05920 -0.04573 -0.03106 0.16769 -0.03106 18 6 H 1S 0.04646 -0.06482 0.01624 0.11324 -0.11176 19 7 H 1S 0.05726 -0.10946 0.06965 -0.05335 -0.13524 20 8 H 1S 0.08821 -0.03354 -0.09776 0.09588 0.10446 21 9 S 1S 0.52269 0.27362 0.01951 -0.04693 0.11101 22 1PX -0.08347 -0.28348 0.07700 0.04395 0.16370 23 1PY -0.10770 -0.00354 -0.14179 0.07035 -0.05699 24 1PZ 0.16688 0.05736 -0.05574 0.06087 -0.00881 25 1D 0 -0.02317 -0.02164 -0.00836 0.01753 -0.00103 26 1D+1 -0.01768 -0.03894 -0.00026 0.01640 0.01566 27 1D-1 0.00384 0.00046 -0.00075 0.00052 0.01257 28 1D+2 0.03955 0.04549 -0.02104 -0.00595 -0.02508 29 1D-2 -0.00327 0.01218 -0.02174 0.00749 -0.01315 30 10 O 1S 0.39404 0.49878 -0.10826 -0.10954 -0.21244 31 1PX 0.22870 0.20502 -0.02716 -0.02810 -0.02796 32 1PY 0.01116 0.02726 -0.02794 0.00671 -0.01511 33 1PZ -0.05391 -0.07612 0.00413 0.02949 0.01722 34 11 O 1S 0.30185 -0.20399 0.59892 -0.29468 0.33274 35 1PX 0.00410 -0.12762 0.06054 -0.04018 -0.06335 36 1PY 0.10059 0.02790 0.02218 -0.01400 0.10100 37 1PZ 0.11688 -0.09060 0.11229 -0.01396 -0.01498 38 12 C 1S 0.15925 -0.29671 -0.21371 -0.32536 -0.26869 39 1PX -0.07402 0.06127 -0.08510 -0.13132 -0.07634 40 1PY 0.00923 0.00195 -0.11433 0.01278 0.17316 41 1PZ 0.01951 -0.01739 -0.01835 0.06995 0.02000 42 13 C 1S 0.18042 -0.25086 -0.39759 -0.11011 0.27675 43 1PX -0.06384 0.00892 -0.05183 -0.14815 -0.02914 44 1PY -0.04677 0.06064 -0.05812 0.01218 0.18086 45 1PZ 0.00785 0.00085 0.00245 0.08059 0.01136 46 14 C 1S 0.04095 -0.13489 -0.18225 -0.35938 -0.30138 47 1PX -0.03466 0.07584 0.05063 0.09912 0.09125 48 1PY 0.00746 -0.01701 -0.05138 -0.03615 0.02268 49 1PZ 0.00996 -0.02304 -0.02732 -0.02406 -0.02805 50 15 H 1S 0.01163 -0.04425 -0.08569 -0.14379 -0.09391 51 16 H 1S 0.01301 -0.04653 -0.05220 -0.13499 -0.13521 52 17 C 1S 0.05281 -0.11031 -0.32606 -0.15156 0.31613 53 1PX -0.02878 0.03201 0.06470 -0.01057 -0.08160 54 1PY -0.03308 0.05992 0.10816 0.05676 -0.05429 55 1PZ 0.00519 -0.00542 -0.01444 0.01594 0.01913 56 18 H 1S 0.01404 -0.03963 -0.12365 -0.08238 0.10203 57 19 H 1S 0.01854 -0.03358 -0.11812 -0.04118 0.13784 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78428 -0.71287 1 1 C 1S -0.10876 0.31958 -0.17877 0.16371 -0.22790 2 1PX 0.03159 -0.02416 0.05199 0.03116 0.09239 3 1PY -0.16089 -0.17511 -0.23454 -0.00444 -0.12050 4 1PZ 0.02985 0.09920 -0.03025 0.06475 -0.08704 5 2 C 1S -0.27647 -0.22359 -0.27479 -0.11312 0.12882 6 1PX 0.08631 -0.05708 0.04173 0.16730 0.20615 7 1PY 0.04263 -0.05866 -0.09542 -0.10481 0.14095 8 1PZ -0.00693 0.11286 -0.21469 0.10662 -0.12256 9 3 C 1S 0.29283 -0.28845 -0.08224 -0.18967 -0.09901 10 1PX -0.07887 -0.10306 0.06632 0.00951 -0.18837 11 1PY -0.08126 -0.01628 0.10098 0.16906 -0.10952 12 1PZ 0.05300 0.04192 0.22014 -0.08931 0.13368 13 4 C 1S 0.24737 0.24698 0.21676 -0.10074 0.25161 14 1PX 0.04013 -0.11782 0.02909 -0.04024 0.01292 15 1PY -0.09009 0.10020 -0.04744 0.15611 -0.19327 16 1PZ -0.07411 0.19260 0.01274 0.11003 0.00823 17 5 H 1S -0.06131 0.17649 -0.14295 0.09856 -0.19451 18 6 H 1S 0.12953 0.13161 0.12286 -0.08550 0.21842 19 7 H 1S 0.14707 -0.13477 -0.11568 -0.16319 -0.03242 20 8 H 1S -0.11356 -0.09668 -0.22226 -0.11524 0.07211 21 9 S 1S -0.20611 -0.03167 0.33900 -0.31887 -0.13032 22 1PX -0.16883 -0.03477 0.10889 -0.10087 -0.00106 23 1PY 0.01829 -0.13261 -0.11663 -0.06654 0.01455 24 1PZ -0.03880 -0.08163 -0.07734 -0.07575 -0.00495 25 1D 0 -0.01037 -0.01008 -0.01472 -0.01360 -0.00690 26 1D+1 -0.02122 -0.01481 0.00219 -0.01820 0.00638 27 1D-1 -0.01632 0.00042 0.00562 -0.00819 0.00363 28 1D+2 0.02561 -0.01899 -0.02351 0.01424 0.00062 29 1D-2 0.01058 -0.01611 -0.02070 -0.00410 0.00955 30 10 O 1S 0.27959 0.00281 -0.28136 0.32054 0.14403 31 1PX -0.01296 -0.00865 0.08986 -0.11370 -0.08417 32 1PY 0.00529 -0.03294 -0.03136 -0.02770 -0.00522 33 1PZ -0.02134 -0.01558 -0.04905 0.00226 0.01447 34 11 O 1S -0.02162 0.25515 -0.15795 0.17994 0.10761 35 1PX 0.11514 -0.15456 -0.21124 0.02753 -0.07181 36 1PY -0.16593 0.06504 0.29354 -0.04061 -0.08602 37 1PZ 0.07873 -0.06872 -0.03681 -0.06878 -0.00412 38 12 C 1S -0.12494 -0.10444 0.13886 0.22587 -0.20156 39 1PX -0.15756 0.24775 -0.08043 -0.08785 0.09508 40 1PY 0.01064 0.03837 0.12895 0.22675 0.13868 41 1PZ 0.05341 -0.05082 0.06766 0.05684 0.02930 42 13 C 1S 0.11739 -0.10166 0.10422 0.23460 0.22383 43 1PX 0.14675 0.18739 0.07830 0.05656 -0.16076 44 1PY 0.16510 0.12675 -0.14479 -0.24228 0.06167 45 1PZ -0.02591 -0.02684 -0.09046 -0.00994 0.07147 46 14 C 1S -0.31386 0.27804 -0.15260 -0.18015 0.19340 47 1PX 0.02441 0.06897 -0.06566 -0.11166 0.22109 48 1PY -0.00472 0.03310 0.06343 0.10639 -0.00398 49 1PZ -0.00507 -0.01062 0.03679 0.04612 -0.04622 50 15 H 1S -0.13014 0.17306 -0.07907 -0.10095 0.18439 51 16 H 1S -0.13674 0.12215 -0.12073 -0.16554 0.14043 52 17 C 1S 0.37972 0.24373 -0.05592 -0.21307 -0.22153 53 1PX -0.01243 0.06669 0.01654 -0.02792 -0.19159 54 1PY -0.01921 0.01919 -0.07803 -0.16691 -0.16846 55 1PZ 0.00498 -0.01474 -0.02987 0.00417 0.05557 56 18 H 1S 0.16306 0.15457 -0.01646 -0.12140 -0.21811 57 19 H 1S 0.16833 0.10819 -0.07565 -0.18200 -0.15616 11 12 13 14 15 O O O O O Eigenvalues -- -0.64621 -0.64048 -0.61300 -0.60074 -0.56066 1 1 C 1S -0.00901 -0.06718 -0.14924 -0.06423 -0.01161 2 1PX 0.06434 0.16365 -0.00820 0.01535 -0.09718 3 1PY 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1PZ 0.00000 1.56567 38 12 C 1S 0.00000 0.00000 1.11193 39 1PX 0.00000 0.00000 0.00000 0.97881 40 1PY 0.00000 0.00000 0.00000 0.00000 0.97447 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 1PZ 0.98228 42 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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 16 H 1S 0.84101 52 17 C 1S 0.00000 1.12111 53 1PX 0.00000 0.00000 1.11303 54 1PY 0.00000 0.00000 0.00000 1.07411 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.07628 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 0.83487 57 19 H 1S 0.00000 0.83819 Gross orbital populations: 1 1 1 C 1S 1.11026 2 1PX 0.97527 3 1PY 0.95441 4 1PZ 1.02209 5 2 C 1S 1.13461 6 1PX 1.06555 7 1PY 1.11641 8 1PZ 1.10622 9 3 C 1S 1.09978 10 1PX 0.84773 11 1PY 1.01801 12 1PZ 0.87286 13 4 C 1S 1.12567 14 1PX 1.05463 15 1PY 1.05703 16 1PZ 1.03197 17 5 H 1S 0.84560 18 6 H 1S 0.83068 19 7 H 1S 0.85070 20 8 H 1S 0.81850 21 9 S 1S 1.85312 22 1PX 0.73963 23 1PY 0.81729 24 1PZ 1.03858 25 1D 0 0.04856 26 1D+1 0.09433 27 1D-1 0.02511 28 1D+2 0.08311 29 1D-2 0.11284 30 10 O 1S 1.88291 31 1PX 1.34878 32 1PY 1.68103 33 1PZ 1.74684 34 11 O 1S 1.87967 35 1PX 1.57556 36 1PY 1.55180 37 1PZ 1.56567 38 12 C 1S 1.11193 39 1PX 0.97881 40 1PY 0.97447 41 1PZ 0.98228 42 13 C 1S 1.08864 43 1PX 0.92470 44 1PY 0.94866 45 1PZ 0.94773 46 14 C 1S 1.12098 47 1PX 1.04353 48 1PY 1.14181 49 1PZ 1.01447 50 15 H 1S 0.84058 51 16 H 1S 0.84101 52 17 C 1S 1.12111 53 1PX 1.11303 54 1PY 1.07411 55 1PZ 1.07628 56 18 H 1S 0.83487 57 19 H 1S 0.83819 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062028 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422797 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.838381 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269295 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.845602 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830683 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850699 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.818500 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.812578 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.659562 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572701 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047482 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.909724 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.320798 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840580 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841005 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.384526 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834871 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838188 Mulliken charges: 1 1 C -0.062028 2 C -0.422797 3 C 0.161619 4 C -0.269295 5 H 0.154398 6 H 0.169317 7 H 0.149301 8 H 0.181500 9 S 1.187422 10 O -0.659562 11 O -0.572701 12 C -0.047482 13 C 0.090276 14 C -0.320798 15 H 0.159420 16 H 0.158995 17 C -0.384526 18 H 0.165129 19 H 0.161812 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092370 2 C -0.241297 3 C 0.310920 4 C -0.099978 9 S 1.187422 10 O -0.659562 11 O -0.572701 12 C -0.047482 13 C 0.090276 14 C -0.002384 17 C -0.057584 APT charges: 1 1 C 0.005162 2 C -0.587248 3 C 0.368082 4 C -0.387679 5 H 0.172485 6 H 0.204254 7 H 0.105467 8 H 0.174006 9 S 1.476241 10 O -0.775170 11 O -0.777502 12 C -0.057859 13 C 0.227620 14 C -0.411165 15 H 0.174683 16 H 0.206532 17 C -0.514722 18 H 0.186281 19 H 0.210545 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.177646 2 C -0.413241 3 C 0.473549 4 C -0.183425 9 S 1.476241 10 O -0.775170 11 O -0.777502 12 C -0.057859 13 C 0.227620 14 C -0.029950 17 C -0.117896 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6574 Y= 1.1126 Z= 0.5405 Tot= 3.8609 N-N= 3.512230466649D+02 E-N=-6.304159567128D+02 KE=-3.450276821282D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174836 -0.999005 2 O -1.113977 -0.984349 3 O -1.041036 -0.953608 4 O -1.010471 -0.991936 5 O -0.992850 -0.953025 6 O -0.904349 -0.877152 7 O -0.867333 -0.847400 8 O -0.801771 -0.734041 9 O -0.784281 -0.744140 10 O -0.712866 -0.711326 11 O -0.646208 -0.615962 12 O -0.640481 -0.560219 13 O -0.612997 -0.600430 14 O -0.600738 -0.537650 15 O -0.560662 -0.515113 16 O -0.549660 -0.451280 17 O -0.531203 -0.498904 18 O -0.525222 -0.499881 19 O -0.509954 -0.482493 20 O -0.484383 -0.402248 21 O -0.477763 -0.417212 22 O -0.474130 -0.394042 23 O -0.455979 -0.424282 24 O -0.436578 -0.417076 25 O -0.410825 -0.334258 26 O -0.400262 -0.294462 27 O -0.386273 -0.372170 28 O -0.366345 -0.359590 29 O -0.324335 -0.278130 30 V -0.011773 -0.278033 31 V -0.002852 -0.160270 32 V 0.013843 -0.209449 33 V 0.030733 -0.194130 34 V 0.046150 -0.141410 35 V 0.055575 -0.241826 36 V 0.111782 -0.210119 37 V 0.114552 -0.160488 38 V 0.126662 -0.216727 39 V 0.130982 -0.218872 40 V 0.135330 -0.214676 41 V 0.146393 -0.230440 42 V 0.184448 -0.243474 43 V 0.188379 -0.243511 44 V 0.194556 -0.178961 45 V 0.198099 -0.200341 46 V 0.202612 -0.147435 47 V 0.204967 -0.166183 48 V 0.205801 -0.227467 49 V 0.208979 -0.166474 50 V 0.211248 -0.219123 51 V 0.213811 -0.220646 52 V 0.215882 -0.261251 53 V 0.217664 -0.247184 54 V 0.226251 -0.246490 55 V 0.226779 -0.129242 56 V 0.231186 -0.117557 57 V 0.265747 -0.035418 Total kinetic energy from orbitals=-3.450276821282D+01 Exact polarizability: 118.135 -7.061 107.607 -5.883 8.031 57.173 Approx polarizability: 88.052 -8.806 85.186 -7.788 8.355 44.206 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.2939 -0.2421 -0.0908 1.0280 1.5175 2.0819 Low frequencies --- 61.4841 114.7353 173.1079 Diagonal vibrational polarizability: 21.1028069 26.0246399 22.2813621 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 -- 61.4841 114.7353 173.1079 Red. masses -- 3.9452 6.6738 5.4236 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3067 3.4146 5.4920 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 -0.02 0.03 -0.16 0.10 0.13 -0.01 -0.06 2 6 0.02 -0.02 0.03 -0.02 -0.11 0.15 -0.02 -0.03 -0.12 3 6 -0.01 0.01 -0.09 0.03 -0.06 0.05 0.03 0.00 -0.10 4 6 -0.02 -0.06 -0.09 0.09 -0.13 0.07 0.20 0.00 -0.03 5 1 0.04 -0.11 0.00 0.03 -0.21 0.12 0.20 0.01 -0.03 6 1 -0.04 -0.09 -0.14 0.15 -0.15 0.05 0.35 0.03 0.03 7 1 -0.03 0.02 -0.16 0.07 -0.03 0.00 0.06 0.01 -0.12 8 1 0.05 -0.03 0.10 -0.04 -0.14 0.22 -0.06 -0.03 -0.14 9 16 -0.03 0.05 0.04 0.11 0.03 0.02 -0.10 -0.08 -0.04 10 8 0.00 -0.02 0.10 -0.01 0.31 -0.26 -0.10 0.25 0.05 11 8 0.02 0.10 -0.09 -0.06 -0.10 0.13 -0.15 -0.12 0.05 12 6 0.03 -0.02 0.04 -0.02 0.00 0.01 0.01 0.03 -0.10 13 6 -0.01 -0.01 -0.05 -0.07 -0.02 0.03 -0.01 0.02 -0.09 14 6 0.10 -0.06 0.30 -0.02 0.07 -0.06 0.10 0.02 0.21 15 1 0.13 -0.08 0.45 -0.06 0.12 -0.08 0.12 0.03 0.37 16 1 0.13 -0.07 0.38 0.03 0.10 -0.09 0.17 0.02 0.30 17 6 -0.09 0.01 -0.26 -0.22 0.05 -0.19 0.06 0.01 0.18 18 1 -0.13 0.02 -0.36 -0.28 0.13 -0.36 0.11 0.03 0.30 19 1 -0.11 0.03 -0.34 -0.28 0.03 -0.22 0.06 -0.02 0.28 4 5 6 A A A Frequencies -- 217.0995 288.5348 300.3769 Red. masses -- 6.8283 8.0467 3.0536 Frc consts -- 0.1896 0.3947 0.1623 IR Inten -- 19.7721 10.7182 2.0076 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 -0.03 -0.11 0.08 0.02 0.02 -0.06 -0.02 -0.03 2 6 0.00 -0.02 -0.06 0.03 0.04 0.03 0.03 0.03 0.04 3 6 0.07 -0.04 0.06 -0.14 -0.01 -0.09 -0.01 -0.01 -0.03 4 6 -0.18 -0.04 -0.05 -0.07 0.00 -0.06 -0.08 -0.02 -0.05 5 1 -0.47 -0.04 -0.23 0.22 0.03 0.08 -0.15 -0.06 -0.07 6 1 -0.36 -0.04 -0.09 -0.13 -0.01 -0.10 -0.20 -0.04 -0.10 7 1 0.13 -0.03 0.10 -0.01 0.00 -0.03 0.04 0.00 -0.03 8 1 -0.05 -0.02 -0.10 -0.08 0.01 0.03 0.05 0.03 0.06 9 16 0.03 -0.13 -0.05 0.20 0.03 -0.06 0.02 0.01 0.03 10 8 0.11 0.30 0.34 0.29 -0.11 0.15 0.01 -0.05 -0.02 11 8 0.13 -0.05 -0.05 -0.23 -0.23 -0.03 -0.12 -0.09 0.07 12 6 0.04 0.00 0.07 -0.18 0.08 -0.10 -0.04 0.01 -0.02 13 6 0.01 -0.01 0.04 -0.02 0.11 -0.03 0.00 0.02 0.01 14 6 0.03 0.10 -0.08 -0.16 -0.06 0.11 0.04 0.25 0.04 15 1 -0.04 0.17 -0.15 -0.06 -0.16 0.22 -0.09 0.42 0.16 16 1 0.09 0.13 -0.13 -0.23 -0.10 0.16 0.27 0.33 -0.01 17 6 -0.06 0.03 -0.05 -0.12 0.19 0.07 0.19 -0.11 -0.08 18 1 -0.06 0.07 -0.04 -0.15 0.35 -0.01 0.16 -0.34 -0.16 19 1 -0.13 0.03 -0.12 -0.20 0.11 0.26 0.41 -0.03 -0.10 7 8 9 A A A Frequencies -- 349.0284 362.3068 394.3708 Red. masses -- 3.9296 4.6310 2.7058 Frc consts -- 0.2820 0.3582 0.2479 IR Inten -- 8.4810 12.1534 5.3243 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.06 0.16 -0.05 0.00 0.00 0.07 0.08 0.02 2 6 -0.04 0.00 0.05 -0.11 -0.04 -0.08 0.08 -0.01 -0.04 3 6 -0.10 -0.04 0.00 -0.05 -0.07 0.03 -0.03 -0.05 0.02 4 6 -0.06 0.02 0.02 0.17 0.02 0.13 -0.16 0.03 -0.03 5 1 0.63 0.12 0.34 -0.04 0.04 -0.01 0.18 0.16 0.06 6 1 -0.05 0.02 0.03 0.51 0.10 0.30 -0.42 0.02 -0.08 7 1 -0.09 -0.05 0.06 -0.20 -0.10 0.01 -0.09 -0.08 0.08 8 1 -0.14 -0.01 -0.04 -0.05 -0.03 -0.05 0.18 0.04 -0.08 9 16 0.01 -0.09 -0.03 0.02 0.14 -0.11 0.00 0.02 0.05 10 8 0.00 0.08 0.00 0.12 -0.04 0.12 -0.03 0.00 -0.04 11 8 0.12 0.04 -0.20 0.00 0.07 0.02 -0.02 -0.01 0.01 12 6 -0.11 -0.02 0.05 -0.02 -0.13 -0.01 0.06 -0.12 -0.06 13 6 -0.07 0.00 0.03 -0.11 -0.16 -0.03 0.06 -0.11 -0.10 14 6 -0.09 0.12 0.03 0.05 0.11 0.00 0.13 0.07 -0.02 15 1 -0.18 0.23 0.05 -0.12 0.32 0.04 -0.03 0.26 -0.04 16 1 0.03 0.17 -0.01 0.29 0.20 -0.01 0.37 0.13 0.05 17 6 0.04 -0.08 -0.02 -0.11 -0.16 0.02 -0.12 0.03 0.07 18 1 0.04 -0.22 -0.03 -0.08 -0.15 0.10 -0.11 0.33 0.13 19 1 0.16 -0.03 -0.05 -0.14 -0.17 0.01 -0.37 -0.09 0.20 10 11 12 A A A Frequencies -- 445.6668 470.3814 529.6863 Red. masses -- 3.3191 3.8486 3.1598 Frc consts -- 0.3884 0.5017 0.5223 IR Inten -- 15.1931 4.2898 20.8911 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.01 0.01 -0.12 0.12 0.05 0.03 0.01 -0.18 2 6 -0.04 0.03 0.06 -0.03 0.08 0.09 -0.05 0.09 -0.12 3 6 0.03 -0.02 0.02 -0.02 0.04 -0.14 0.00 -0.14 -0.04 4 6 0.02 0.04 0.02 0.09 0.22 -0.07 0.05 -0.02 -0.05 5 1 -0.28 -0.06 -0.05 -0.21 0.01 0.03 0.05 0.03 -0.17 6 1 0.06 0.05 0.04 0.32 0.22 -0.01 0.16 0.07 0.12 7 1 0.03 -0.04 0.11 -0.05 -0.01 0.01 0.05 -0.12 -0.04 8 1 0.02 0.04 0.09 0.01 0.14 -0.06 -0.01 0.08 -0.05 9 16 0.06 -0.02 0.10 0.04 -0.06 0.08 0.05 0.03 0.14 10 8 0.02 0.03 -0.02 -0.01 0.02 -0.03 -0.01 0.02 -0.03 11 8 0.12 0.03 -0.04 -0.05 -0.08 -0.13 0.06 -0.05 -0.03 12 6 -0.08 0.03 -0.22 0.05 -0.04 -0.05 -0.07 -0.04 0.13 13 6 -0.14 0.01 -0.21 0.01 -0.11 0.17 -0.03 0.02 -0.05 14 6 -0.02 -0.03 0.04 0.07 -0.02 -0.02 -0.10 0.02 0.01 15 1 -0.06 -0.01 -0.21 0.18 -0.08 0.47 -0.15 0.06 -0.02 16 1 0.08 -0.12 0.53 -0.02 0.06 -0.48 -0.09 0.04 -0.06 17 6 0.00 -0.05 0.04 -0.08 -0.08 -0.01 -0.01 0.02 0.01 18 1 -0.08 -0.09 -0.19 -0.13 -0.04 -0.13 0.21 -0.04 0.58 19 1 0.24 -0.09 0.48 -0.13 -0.08 -0.06 -0.23 0.08 -0.51 13 14 15 A A A Frequencies -- 559.9762 609.6065 615.4075 Red. masses -- 2.6944 2.2196 1.5988 Frc consts -- 0.4978 0.4860 0.3567 IR Inten -- 8.0530 10.6692 7.2465 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.07 0.09 0.03 -0.12 -0.02 -0.02 0.04 2 6 0.15 -0.02 -0.01 -0.03 0.12 -0.01 0.01 -0.06 -0.01 3 6 -0.11 -0.07 0.03 0.07 -0.09 0.00 -0.03 0.04 0.03 4 6 0.07 -0.03 0.10 0.00 -0.02 -0.07 -0.03 -0.03 0.06 5 1 -0.27 0.02 -0.17 0.12 -0.02 -0.08 -0.09 0.02 0.00 6 1 0.32 0.04 0.26 -0.22 0.02 -0.06 -0.06 -0.05 0.01 7 1 -0.19 -0.08 0.00 0.00 -0.07 -0.11 -0.07 0.03 0.02 8 1 0.17 -0.01 -0.02 -0.05 0.10 -0.01 0.02 -0.06 0.00 9 16 -0.01 -0.04 0.01 0.01 -0.03 -0.01 0.02 -0.04 0.00 10 8 -0.03 0.00 -0.03 0.02 0.00 0.00 0.02 0.00 -0.01 11 8 0.00 0.06 -0.08 0.03 0.10 0.14 0.00 0.09 0.03 12 6 -0.10 -0.06 0.01 -0.04 -0.02 0.01 -0.03 0.02 -0.10 13 6 0.16 0.02 0.03 -0.05 -0.02 0.03 -0.01 0.02 -0.10 14 6 -0.08 0.05 0.03 -0.04 -0.01 0.01 0.00 0.01 0.01 15 1 -0.18 0.19 0.17 0.05 -0.07 0.40 0.15 -0.08 0.60 16 1 0.08 0.13 -0.07 -0.15 0.06 -0.38 -0.11 0.10 -0.48 17 6 0.05 0.11 -0.01 -0.05 -0.04 0.01 0.02 0.01 0.00 18 1 -0.10 0.37 -0.36 -0.23 0.00 -0.44 0.17 -0.03 0.39 19 1 0.00 0.01 0.34 0.14 -0.09 0.45 -0.11 0.05 -0.29 16 17 18 A A A Frequencies -- 629.5128 699.4798 752.7838 Red. masses -- 2.6848 3.4281 4.6457 Frc consts -- 0.6269 0.9882 1.5511 IR Inten -- 58.3779 41.8651 4.2405 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.04 0.02 0.01 0.00 0.00 0.05 2 6 -0.04 -0.06 -0.08 0.13 0.15 0.23 0.06 0.07 0.15 3 6 0.03 -0.02 0.04 0.08 -0.11 0.03 -0.02 0.03 -0.02 4 6 -0.04 -0.03 0.06 0.06 0.02 -0.02 0.05 0.03 -0.02 5 1 0.12 0.09 0.04 -0.30 -0.21 -0.08 -0.31 -0.19 -0.05 6 1 -0.02 -0.02 0.07 -0.27 0.02 -0.08 0.09 0.00 -0.06 7 1 0.20 -0.04 0.24 0.10 -0.14 0.12 -0.05 0.05 -0.11 8 1 -0.02 -0.06 -0.02 0.25 0.13 0.34 0.19 0.05 0.26 9 16 -0.04 0.12 0.02 -0.08 0.04 -0.10 -0.01 -0.02 -0.03 10 8 -0.05 0.01 0.02 -0.04 -0.01 0.02 0.01 0.00 0.00 11 8 0.12 -0.20 -0.08 0.09 -0.09 0.00 -0.08 -0.03 -0.07 12 6 0.01 0.03 -0.01 -0.09 -0.03 -0.11 0.11 -0.07 0.35 13 6 0.00 0.02 -0.04 0.01 -0.02 0.02 -0.12 0.04 -0.34 14 6 0.01 0.00 0.00 -0.05 -0.01 0.02 0.02 0.00 -0.03 15 1 0.17 -0.13 0.46 -0.08 0.04 0.14 0.02 0.00 -0.01 16 1 -0.17 0.06 -0.47 0.03 0.01 0.05 -0.09 0.07 -0.45 17 6 0.02 0.02 0.00 -0.01 0.00 0.01 0.02 0.00 0.03 18 1 -0.10 0.02 -0.32 0.12 0.04 0.37 0.03 0.06 0.06 19 1 0.19 -0.02 0.32 -0.24 0.02 -0.33 0.10 -0.07 0.41 19 20 21 A A A Frequencies -- 819.6790 841.1209 860.3411 Red. masses -- 2.2667 3.9821 1.9111 Frc consts -- 0.8973 1.6599 0.8334 IR Inten -- 11.3655 4.8988 7.3657 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.07 0.15 0.00 -0.19 -0.04 -0.02 -0.06 2 6 0.06 -0.13 -0.10 0.04 0.13 0.01 0.09 0.03 0.02 3 6 0.08 0.08 -0.02 -0.07 0.13 0.11 0.01 0.13 0.01 4 6 0.11 0.07 -0.01 0.03 -0.16 0.20 -0.08 -0.03 -0.03 5 1 -0.48 0.01 -0.20 -0.31 0.09 -0.41 0.39 0.10 0.11 6 1 -0.51 -0.09 -0.37 -0.43 -0.12 0.16 0.51 0.01 0.13 7 1 0.14 0.10 -0.04 -0.03 0.15 0.08 0.22 0.17 0.02 8 1 0.07 -0.07 -0.23 0.04 0.11 0.09 0.34 0.06 0.12 9 16 0.00 0.01 0.01 0.01 -0.02 0.02 -0.01 -0.01 -0.01 10 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 11 8 0.00 0.00 0.00 -0.08 -0.01 -0.15 0.03 -0.02 0.03 12 6 -0.07 0.04 0.06 0.06 0.07 -0.04 -0.03 0.08 0.01 13 6 0.02 -0.08 0.00 -0.07 -0.04 0.06 0.02 -0.10 -0.03 14 6 -0.13 0.04 0.04 0.09 0.03 -0.02 -0.06 0.06 0.03 15 1 -0.13 0.03 -0.01 0.24 -0.17 -0.07 0.05 -0.08 -0.02 16 1 -0.21 0.01 0.07 -0.11 -0.06 0.05 -0.27 -0.02 0.07 17 6 -0.02 -0.08 0.00 -0.09 -0.08 0.03 -0.01 -0.11 -0.01 18 1 -0.04 0.05 -0.02 -0.10 -0.27 -0.03 -0.01 0.15 0.05 19 1 -0.16 -0.15 0.08 0.03 -0.03 -0.04 -0.30 -0.22 0.07 22 23 24 A A A Frequencies -- 930.1153 947.7995 965.4105 Red. masses -- 1.7854 1.5815 1.5879 Frc consts -- 0.9101 0.8371 0.8719 IR Inten -- 7.6501 4.3821 1.9363 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.03 0.04 0.02 -0.01 -0.14 -0.01 -0.06 2 6 0.07 -0.07 0.00 0.11 -0.06 -0.02 0.06 -0.03 0.01 3 6 0.00 -0.17 -0.03 0.00 0.05 -0.01 0.03 -0.02 0.01 4 6 -0.04 0.03 -0.02 -0.05 0.01 -0.04 0.12 0.03 0.05 5 1 -0.16 0.06 -0.06 -0.14 0.09 -0.12 0.64 0.18 0.26 6 1 0.10 0.16 0.21 0.30 0.04 0.06 -0.49 -0.03 -0.16 7 1 -0.13 -0.16 -0.07 0.08 0.06 0.02 -0.02 -0.02 -0.01 8 1 0.13 -0.03 -0.03 0.25 -0.02 0.04 0.26 0.00 0.12 9 16 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 10 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 8 -0.02 0.02 0.00 0.02 -0.01 0.03 -0.03 0.01 -0.03 12 6 0.02 0.05 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 13 6 -0.02 0.00 0.00 -0.04 0.00 0.01 -0.01 0.00 -0.01 14 6 0.04 0.13 0.01 -0.03 -0.06 0.00 -0.01 0.01 0.01 15 1 0.42 -0.40 -0.18 -0.20 0.18 0.08 0.00 -0.01 -0.01 16 1 -0.55 -0.12 0.12 0.24 0.06 -0.06 -0.04 0.00 -0.01 17 6 -0.04 0.01 0.02 -0.12 0.05 0.05 -0.04 0.03 0.02 18 1 -0.03 -0.19 0.00 -0.10 -0.57 -0.03 -0.03 -0.22 -0.01 19 1 0.13 0.07 -0.05 0.42 0.24 -0.13 0.17 0.10 -0.06 25 26 27 A A A Frequencies -- 1027.2063 1030.3180 1041.7956 Red. masses -- 3.5261 1.3596 1.3570 Frc consts -- 2.1921 0.8503 0.8678 IR Inten -- 105.2483 35.1618 108.4967 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 0.02 -0.07 0.04 0.01 0.00 0.01 -0.01 0.00 -0.01 3 6 0.29 -0.11 0.15 0.01 0.00 0.00 -0.02 0.01 0.01 4 6 -0.07 0.00 -0.02 0.00 -0.01 0.00 0.01 0.01 -0.01 5 1 0.09 0.07 0.03 0.02 0.00 0.01 -0.01 -0.04 -0.01 6 1 0.13 0.27 0.45 0.01 0.00 0.01 0.00 -0.01 -0.04 7 1 0.52 0.07 -0.03 0.02 0.00 0.00 -0.06 -0.03 0.11 8 1 -0.17 -0.07 -0.10 -0.06 0.02 -0.10 0.03 -0.02 0.08 9 16 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.18 0.08 -0.15 0.00 0.00 0.00 0.01 0.00 0.01 12 6 -0.01 0.05 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.05 13 6 -0.03 0.01 0.00 0.02 -0.01 0.05 0.00 0.00 -0.01 14 6 -0.03 -0.07 0.02 0.01 -0.01 0.05 0.04 -0.02 0.15 15 1 -0.20 0.16 0.04 -0.06 0.04 -0.20 -0.15 0.09 -0.63 16 1 0.18 0.06 -0.15 -0.05 0.04 -0.20 -0.19 0.10 -0.62 17 6 0.03 -0.03 0.01 -0.06 0.02 -0.15 0.02 0.00 0.04 18 1 -0.01 0.11 -0.05 0.24 -0.09 0.61 -0.07 0.03 -0.19 19 1 -0.14 -0.06 -0.06 0.24 -0.08 0.60 -0.07 0.03 -0.19 28 29 30 A A A Frequencies -- 1069.4598 1076.7622 1086.2993 Red. masses -- 1.7453 4.2750 1.6051 Frc consts -- 1.1761 2.9203 1.1160 IR Inten -- 36.3106 180.6409 53.4556 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.09 0.03 0.03 -0.02 0.02 0.03 -0.02 2 6 -0.03 -0.08 0.00 -0.06 -0.07 -0.02 -0.06 -0.05 -0.02 3 6 -0.03 0.05 0.14 0.00 -0.04 -0.06 -0.01 -0.01 -0.07 4 6 0.03 0.07 -0.13 -0.01 0.03 0.03 -0.02 0.03 0.03 5 1 0.05 -0.33 0.00 -0.09 0.20 -0.11 -0.07 0.27 -0.12 6 1 0.03 0.11 -0.05 -0.17 0.18 0.22 -0.14 0.15 0.19 7 1 -0.24 -0.19 0.70 0.15 0.01 -0.04 0.00 0.06 -0.26 8 1 -0.04 -0.21 0.37 0.23 -0.21 0.65 0.27 -0.21 0.75 9 16 0.01 0.00 0.00 -0.17 -0.02 0.05 0.06 -0.01 -0.02 10 8 -0.01 0.00 0.00 0.34 0.04 -0.11 -0.12 -0.01 0.04 11 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 12 6 0.00 -0.02 0.01 0.02 0.03 0.00 0.01 0.03 0.00 13 6 0.01 0.00 0.01 -0.03 0.03 0.04 -0.01 0.02 0.03 14 6 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.00 -0.02 0.00 15 1 0.07 -0.05 0.10 -0.06 0.05 0.02 -0.05 0.05 -0.01 16 1 -0.05 -0.03 0.10 0.13 0.02 -0.01 0.09 0.02 -0.02 17 6 0.00 0.00 -0.02 0.04 -0.01 -0.04 0.02 -0.01 -0.02 18 1 0.03 0.01 0.05 0.05 0.19 0.05 0.03 0.10 0.04 19 1 0.02 -0.01 0.06 -0.10 -0.08 0.10 -0.05 -0.05 0.08 31 32 33 A A A Frequencies -- 1115.4165 1146.6452 1192.4831 Red. masses -- 1.7663 1.1693 1.2258 Frc consts -- 1.2947 0.9058 1.0270 IR Inten -- 89.0315 1.9950 3.2825 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.11 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.11 0.10 -0.12 0.06 0.02 0.01 -0.01 0.01 0.01 3 6 0.07 -0.03 0.04 0.07 -0.01 -0.03 -0.08 -0.03 -0.05 4 6 -0.01 -0.03 0.01 -0.02 -0.01 0.02 0.02 0.01 0.01 5 1 -0.11 -0.08 0.05 -0.01 0.63 -0.17 -0.03 0.12 -0.04 6 1 0.20 -0.28 -0.32 0.25 -0.29 -0.39 -0.01 -0.06 -0.09 7 1 0.08 -0.05 0.16 -0.25 -0.17 0.24 0.85 0.11 0.36 8 1 0.72 0.24 0.21 -0.27 -0.13 0.13 -0.22 -0.10 0.12 9 16 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 10 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 8 -0.05 0.03 -0.04 -0.01 0.00 -0.01 -0.01 0.04 0.01 12 6 -0.02 -0.03 -0.01 0.00 -0.03 0.00 -0.01 -0.04 0.01 13 6 0.04 -0.02 0.02 -0.05 0.03 0.02 0.04 -0.02 -0.02 14 6 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.00 15 1 0.04 -0.04 0.00 0.01 -0.01 0.00 0.09 -0.08 -0.04 16 1 -0.07 -0.02 0.03 -0.02 -0.01 0.01 -0.02 0.00 0.01 17 6 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 0.02 0.01 18 1 0.00 -0.01 0.00 0.00 0.05 0.01 0.00 -0.05 -0.01 19 1 0.13 0.07 0.02 -0.07 -0.04 0.02 0.06 0.04 -0.02 34 35 36 A A A Frequencies -- 1198.3137 1230.0698 1262.9957 Red. masses -- 1.9577 2.0934 1.8206 Frc consts -- 1.6563 1.8662 1.7111 IR Inten -- 21.0810 8.1522 42.6078 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 -0.01 0.04 -0.01 0.04 0.02 -0.07 2 6 0.05 -0.02 -0.01 0.04 -0.03 -0.02 -0.13 -0.11 0.16 3 6 -0.09 -0.09 -0.07 -0.14 -0.10 0.21 -0.02 0.03 0.04 4 6 0.02 -0.02 -0.01 0.04 0.05 -0.07 0.02 -0.01 -0.05 5 1 -0.01 0.03 -0.01 0.00 0.06 -0.02 -0.02 0.53 -0.22 6 1 -0.08 0.03 0.06 0.22 -0.27 -0.51 0.00 0.02 -0.01 7 1 0.04 -0.22 0.57 0.19 0.23 -0.59 0.06 0.06 -0.02 8 1 0.41 0.23 -0.34 0.01 -0.05 0.06 0.41 0.28 -0.42 9 16 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 10 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 11 8 0.00 0.03 0.02 0.01 -0.02 -0.01 0.01 -0.01 0.01 12 6 0.07 0.17 0.02 0.02 0.08 -0.02 -0.02 -0.06 -0.01 13 6 -0.11 0.06 0.04 -0.04 0.03 0.03 0.00 -0.01 0.00 14 6 0.01 -0.07 -0.02 0.03 -0.02 -0.01 0.01 0.02 0.00 15 1 -0.10 0.11 0.04 0.07 -0.06 0.00 0.04 -0.04 -0.01 16 1 0.30 0.06 -0.05 0.20 0.05 -0.06 -0.07 -0.02 0.01 17 6 0.02 -0.05 -0.01 0.01 -0.02 -0.01 0.02 0.02 -0.01 18 1 0.00 0.11 0.00 0.00 0.00 0.00 0.04 0.29 0.04 19 1 -0.20 -0.13 0.06 -0.12 -0.07 0.04 0.22 0.12 -0.08 37 38 39 A A A Frequencies -- 1311.3135 1313.6452 1330.6861 Red. masses -- 2.1590 2.4608 1.2077 Frc consts -- 2.1873 2.5020 1.2599 IR Inten -- 13.8212 7.4936 18.7058 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.13 -0.11 0.02 0.09 -0.08 0.01 0.01 -0.02 2 6 0.03 -0.10 0.02 -0.10 -0.04 0.09 -0.05 -0.02 0.04 3 6 0.05 0.00 -0.08 -0.01 -0.08 -0.04 0.02 0.01 -0.01 4 6 -0.07 0.03 0.16 -0.04 0.01 0.09 -0.01 0.00 0.01 5 1 0.07 -0.62 0.14 0.00 -0.13 0.00 0.00 0.04 -0.02 6 1 0.19 -0.29 -0.35 0.15 -0.26 -0.32 0.01 -0.02 -0.02 7 1 0.10 0.00 0.00 -0.12 -0.11 0.05 -0.07 -0.03 0.03 8 1 0.16 0.00 -0.06 -0.12 -0.03 0.02 0.07 0.05 -0.06 9 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 12 6 -0.03 -0.07 0.00 0.08 0.17 0.01 -0.03 0.01 0.01 13 6 -0.10 0.06 0.04 0.15 -0.10 -0.07 0.07 0.01 -0.02 14 6 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.04 0.01 0.01 15 1 0.16 -0.20 -0.09 -0.39 0.47 0.18 0.24 -0.33 -0.12 16 1 0.16 0.05 -0.03 -0.35 -0.13 0.07 0.39 0.16 -0.08 17 6 0.02 -0.02 -0.01 -0.02 0.01 0.01 0.02 0.05 0.00 18 1 0.02 0.29 0.04 0.00 -0.25 -0.02 0.01 -0.57 -0.08 19 1 0.09 0.04 -0.04 0.01 0.00 0.00 -0.46 -0.17 0.16 40 41 42 A A A Frequencies -- 1350.2090 1734.3293 1790.8124 Red. masses -- 1.4354 8.5851 9.7848 Frc consts -- 1.5418 15.2145 18.4884 IR Inten -- 48.4750 12.5768 9.0872 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.15 0.55 0.12 -0.01 -0.02 0.00 2 6 0.01 -0.03 0.00 0.01 -0.05 -0.01 -0.05 -0.02 0.02 3 6 -0.01 0.02 0.01 -0.02 0.04 0.00 0.01 -0.01 -0.01 4 6 0.00 0.00 0.00 0.17 -0.52 -0.21 0.00 0.01 0.00 5 1 0.01 -0.04 0.01 -0.11 0.02 0.30 0.00 0.02 0.00 6 1 0.00 0.01 0.00 -0.05 -0.22 0.22 0.00 0.01 -0.01 7 1 0.15 0.06 -0.04 -0.07 -0.09 0.19 -0.02 -0.03 -0.01 8 1 0.16 0.06 -0.07 -0.07 -0.08 0.22 0.10 0.04 -0.05 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 12 6 0.01 -0.11 -0.02 -0.01 -0.01 0.00 -0.24 0.00 0.07 13 6 -0.07 0.09 0.04 0.00 0.02 0.00 0.37 0.53 -0.08 14 6 0.07 0.00 -0.02 0.01 0.00 0.00 0.20 -0.05 -0.06 15 1 -0.22 0.34 0.12 0.00 0.00 0.00 0.08 0.08 -0.01 16 1 -0.51 -0.21 0.10 0.00 0.00 0.00 -0.01 -0.12 -0.02 17 6 0.05 0.04 -0.01 0.00 -0.01 0.00 -0.29 -0.43 0.06 18 1 0.02 -0.37 -0.06 0.00 0.01 0.00 -0.26 0.01 0.10 19 1 -0.47 -0.17 0.16 0.00 -0.01 0.00 0.10 -0.25 -0.08 43 44 45 A A A Frequencies -- 1805.0005 2706.2430 2719.8854 Red. masses -- 9.9164 1.0677 1.0705 Frc consts -- 19.0353 4.6072 4.6660 IR Inten -- 0.7795 56.5434 41.9293 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.02 -0.06 -0.02 3 6 -0.04 -0.02 0.01 0.02 -0.07 -0.02 0.00 0.00 0.00 4 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 -0.01 0.01 0.01 -0.01 0.01 0.02 0.05 -0.03 -0.10 6 1 0.00 -0.02 0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 7 1 0.09 0.02 -0.02 -0.26 0.91 0.27 0.01 -0.05 -0.01 8 1 0.03 0.05 -0.01 -0.01 0.04 0.02 -0.28 0.85 0.30 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.60 -0.20 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.09 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.48 0.13 0.15 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.21 -0.19 0.03 -0.05 -0.03 0.01 -0.03 -0.02 0.00 16 1 -0.09 0.26 0.07 0.03 -0.08 -0.02 0.01 -0.02 -0.01 17 6 -0.09 -0.16 0.02 0.00 0.00 0.00 -0.02 0.02 0.01 18 1 -0.09 0.00 0.03 0.01 0.00 0.00 0.17 0.01 -0.07 19 1 0.00 -0.10 -0.01 0.00 0.00 0.00 0.06 -0.21 -0.05 46 47 48 A A A Frequencies -- 2723.7805 2728.9350 2756.3965 Red. masses -- 1.0943 1.0934 1.0730 Frc consts -- 4.7831 4.7975 4.8030 IR Inten -- 85.9212 70.5712 107.4503 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 -0.02 -0.06 2 6 0.00 -0.01 0.00 0.01 -0.02 -0.01 0.00 -0.01 -0.01 3 6 0.00 -0.01 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 -0.03 0.01 5 1 0.01 0.00 -0.01 0.02 -0.01 -0.04 -0.38 0.22 0.79 6 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.04 0.34 -0.22 7 1 -0.02 0.09 0.03 0.01 -0.02 -0.01 0.00 0.00 0.00 8 1 -0.03 0.09 0.03 -0.08 0.25 0.09 -0.03 0.09 0.03 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 -0.08 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 15 1 0.55 0.43 -0.07 -0.11 -0.08 0.01 0.00 0.00 0.00 16 1 -0.22 0.61 0.16 0.05 -0.13 -0.04 0.00 0.01 0.00 17 6 0.01 -0.01 -0.01 0.06 -0.04 -0.03 0.00 0.00 0.00 18 1 -0.13 -0.01 0.05 -0.64 -0.05 0.25 -0.02 0.00 0.01 19 1 -0.03 0.11 0.03 -0.17 0.59 0.14 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 2773.3147 2781.2575 2789.7578 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8985 4.8099 4.8372 IR Inten -- 153.5624 176.3738 145.2169 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.16 -0.09 -0.34 0.01 -0.01 -0.02 -0.02 0.01 0.05 6 1 0.08 0.76 -0.49 0.01 0.06 -0.04 -0.01 -0.06 0.04 7 1 -0.02 0.05 0.02 -0.01 0.03 0.01 0.01 -0.02 -0.01 8 1 0.02 -0.06 -0.02 0.00 0.01 0.00 -0.01 0.04 0.01 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 0.00 0.05 -0.02 -0.02 -0.03 0.01 0.01 15 1 0.06 0.05 -0.01 -0.45 -0.39 0.05 0.25 0.21 -0.03 16 1 0.02 -0.07 -0.02 -0.17 0.59 0.15 0.09 -0.31 -0.08 17 6 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.03 -0.05 0.01 18 1 0.03 0.00 -0.01 0.29 0.00 -0.12 0.56 0.00 -0.22 19 1 -0.01 0.03 0.01 -0.11 0.32 0.09 -0.21 0.58 0.16 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 16 and mass 31.97207 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.993161841.429122089.08335 X 0.99940 0.01032 -0.03313 Y -0.01006 0.99992 0.00785 Z 0.03321 -0.00751 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07990 0.04704 0.04146 Rotational constants (GHZ): 1.66490 0.98008 0.86389 Zero-point vibrational energy 353085.8 (Joules/Mol) 84.38954 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.46 165.08 249.06 312.36 415.14 (Kelvin) 432.17 502.17 521.28 567.41 641.21 676.77 762.10 805.68 877.09 885.43 905.73 1006.39 1083.09 1179.33 1210.18 1237.84 1338.23 1363.67 1389.01 1477.92 1482.40 1498.91 1538.71 1549.22 1562.94 1604.83 1649.76 1715.72 1724.10 1769.79 1817.17 1886.69 1890.04 1914.56 1942.65 2495.31 2576.58 2596.99 3893.68 3913.30 3918.91 3926.32 3965.83 3990.18 4001.60 4013.83 Zero-point correction= 0.134483 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099697 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065609 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.982 95.395 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.021 24.318 Vibration 1 0.597 1.973 4.409 Vibration 2 0.608 1.937 3.187 Vibration 3 0.627 1.876 2.401 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.171 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.736 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.011 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138907D-45 -45.857276 -105.590280 Total V=0 0.100141D+17 16.000614 36.842775 Vib (Bot) 0.221970D-59 -59.653705 -137.357732 Vib (Bot) 1 0.335805D+01 0.526087 1.211361 Vib (Bot) 2 0.178325D+01 0.251211 0.578436 Vib (Bot) 3 0.116297D+01 0.065570 0.150980 Vib (Bot) 4 0.912221D+00 -0.039900 -0.091873 Vib (Bot) 5 0.663302D+00 -0.178289 -0.410524 Vib (Bot) 6 0.632993D+00 -0.198601 -0.457296 Vib (Bot) 7 0.528942D+00 -0.276592 -0.636876 Vib (Bot) 8 0.505120D+00 -0.296605 -0.682959 Vib (Bot) 9 0.453806D+00 -0.343130 -0.790086 Vib (Bot) 10 0.386138D+00 -0.413257 -0.951560 Vib (Bot) 11 0.358475D+00 -0.445541 -1.025896 Vib (Bot) 12 0.302020D+00 -0.519965 -1.197263 Vib (Bot) 13 0.277558D+00 -0.556646 -1.281724 Vib (Bot) 14 0.242521D+00 -0.615250 -1.416665 Vib (Bot) 15 0.238783D+00 -0.621996 -1.432199 Vib (V=0) 0.160024D+03 2.204185 5.075323 Vib (V=0) 1 0.389507D+01 0.590515 1.359712 Vib (V=0) 2 0.235202D+01 0.371441 0.855274 Vib (V=0) 3 0.176590D+01 0.246967 0.568662 Vib (V=0) 4 0.154026D+01 0.187595 0.431953 Vib (V=0) 5 0.133064D+01 0.124062 0.285663 Vib (V=0) 6 0.130665D+01 0.116158 0.267465 Vib (V=0) 7 0.122786D+01 0.089149 0.205273 Vib (V=0) 8 0.121074D+01 0.083050 0.191229 Vib (V=0) 9 0.117523D+01 0.070124 0.161466 Vib (V=0) 10 0.113175D+01 0.053749 0.123761 Vib (V=0) 11 0.111523D+01 0.047363 0.109058 Vib (V=0) 12 0.108414D+01 0.035084 0.080784 Vib (V=0) 13 0.107187D+01 0.030143 0.069407 Vib (V=0) 14 0.105571D+01 0.023546 0.054216 Vib (V=0) 15 0.105409D+01 0.022878 0.052679 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730996D+06 5.863915 13.502163 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010684 -0.000019422 0.000023146 2 6 0.000016880 0.000005570 0.000034452 3 6 -0.000020709 0.000004878 0.000030310 4 6 -0.000011805 0.000022890 -0.000008195 5 1 -0.000005674 0.000011459 -0.000004077 6 1 0.000005724 -0.000013619 -0.000006839 7 1 0.000002110 -0.000011771 -0.000005120 8 1 -0.000001049 0.000016177 -0.000014906 9 16 -0.000027610 -0.000029135 0.000021107 10 8 0.000009248 0.000009070 -0.000032018 11 8 0.000016946 0.000009396 -0.000028998 12 6 0.000006058 0.000004292 0.000011047 13 6 -0.000008577 -0.000013787 -0.000004685 14 6 0.000002256 0.000002971 -0.000012062 15 1 -0.000000757 -0.000002591 -0.000001144 16 1 0.000002778 -0.000001994 0.000003165 17 6 -0.000000152 -0.000003416 -0.000009370 18 1 0.000004002 0.000005814 0.000001167 19 1 -0.000000354 0.000003216 0.000003021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034452 RMS 0.000013904 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032973 RMS 0.000006795 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 --- 0.00237 0.00775 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02932 Eigenvalues --- 0.03437 0.03846 0.04408 0.04495 0.04933 Eigenvalues --- 0.05571 0.05670 0.08165 0.08477 0.08556 Eigenvalues --- 0.08651 0.09524 0.09725 0.09956 0.10554 Eigenvalues --- 0.10639 0.10683 0.13682 0.14405 0.14870 Eigenvalues --- 0.15878 0.16366 0.19897 0.25075 0.25898 Eigenvalues --- 0.26170 0.26821 0.26903 0.27139 0.27828 Eigenvalues --- 0.28046 0.28222 0.30538 0.32660 0.34456 Eigenvalues --- 0.36093 0.43422 0.48652 0.64706 0.77177 Eigenvalues --- 0.78156 Angle between quadratic step and forces= 65.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036614 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82296 0.00000 0.00000 0.00002 0.00002 2.82298 R2 2.53821 0.00001 0.00000 0.00003 0.00003 2.53823 R3 2.04813 -0.00001 0.00000 -0.00003 -0.00003 2.04811 R4 2.08750 -0.00002 0.00000 -0.00004 -0.00004 2.08746 R5 3.55461 -0.00003 0.00000 -0.00017 -0.00017 3.55444 R6 2.84726 0.00000 0.00000 0.00002 0.00002 2.84728 R7 2.84938 0.00000 0.00000 -0.00002 -0.00002 2.84936 R8 2.09388 -0.00001 0.00000 -0.00006 -0.00006 2.09383 R9 2.73375 -0.00001 0.00000 -0.00002 -0.00002 2.73373 R10 2.89132 0.00001 0.00000 0.00003 0.00003 2.89135 R11 2.04080 -0.00001 0.00000 -0.00003 -0.00003 2.04077 R12 2.75200 -0.00003 0.00000 -0.00006 -0.00006 2.75194 R13 3.20673 0.00001 0.00000 -0.00001 -0.00001 3.20672 R14 2.80691 0.00000 0.00000 0.00001 0.00001 2.80692 R15 2.51880 0.00001 0.00000 0.00001 0.00001 2.51880 R16 2.52444 0.00000 0.00000 0.00001 0.00001 2.52445 R17 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R18 2.04360 0.00000 0.00000 -0.00001 -0.00001 2.04359 R19 2.04232 0.00000 0.00000 0.00002 0.00002 2.04233 R20 2.04053 0.00000 0.00000 -0.00002 -0.00002 2.04051 A1 2.02699 0.00000 0.00000 -0.00001 -0.00001 2.02699 A2 2.06971 0.00001 0.00000 0.00011 0.00011 2.06983 A3 2.18578 -0.00001 0.00000 -0.00010 -0.00010 2.18568 A4 1.97857 0.00000 0.00000 0.00003 0.00003 1.97860 A5 1.82097 0.00000 0.00000 -0.00017 -0.00017 1.82079 A6 1.94064 0.00000 0.00000 0.00000 0.00000 1.94064 A7 1.92636 0.00000 0.00000 0.00018 0.00018 1.92654 A8 1.98325 -0.00001 0.00000 -0.00020 -0.00020 1.98305 A9 1.79818 0.00000 0.00000 0.00020 0.00020 1.79839 A10 2.00653 0.00000 0.00000 0.00001 0.00001 2.00654 A11 1.90214 0.00000 0.00000 0.00020 0.00020 1.90235 A12 1.89176 0.00000 0.00000 -0.00012 -0.00012 1.89165 A13 1.80278 0.00001 0.00000 0.00009 0.00009 1.80287 A14 1.99793 0.00000 0.00000 0.00001 0.00001 1.99794 A15 1.85275 -0.00001 0.00000 -0.00019 -0.00019 1.85256 A16 2.00908 0.00000 0.00000 0.00001 0.00001 2.00909 A17 2.19480 -0.00001 0.00000 -0.00013 -0.00013 2.19467 A18 2.07890 0.00001 0.00000 0.00012 0.00012 2.07902 A19 1.86143 -0.00001 0.00000 -0.00012 -0.00012 1.86131 A20 1.68756 0.00000 0.00000 -0.00007 -0.00007 1.68749 A21 1.94721 0.00001 0.00000 0.00016 0.00016 1.94737 A22 2.04344 0.00000 0.00000 0.00009 0.00009 2.04353 A23 1.95370 0.00000 0.00000 -0.00005 -0.00005 1.95365 A24 2.13646 0.00001 0.00000 0.00009 0.00009 2.13655 A25 2.19300 -0.00001 0.00000 -0.00004 -0.00004 2.19296 A26 1.96575 0.00000 0.00000 0.00004 0.00004 1.96579 A27 2.13832 0.00001 0.00000 0.00003 0.00003 2.13835 A28 2.17905 -0.00001 0.00000 -0.00007 -0.00007 2.17898 A29 2.15698 0.00000 0.00000 -0.00002 -0.00002 2.15696 A30 2.15405 0.00000 0.00000 -0.00002 -0.00002 2.15403 A31 1.97216 0.00000 0.00000 0.00004 0.00004 1.97219 A32 2.15429 0.00000 0.00000 -0.00004 -0.00004 2.15426 A33 2.15883 0.00000 0.00000 0.00000 0.00000 2.15884 A34 1.97003 0.00000 0.00000 0.00003 0.00003 1.97007 D1 3.13868 0.00001 0.00000 0.00033 0.00033 3.13901 D2 1.04222 0.00001 0.00000 0.00022 0.00022 1.04244 D3 -0.88466 0.00000 0.00000 0.00007 0.00007 -0.88459 D4 0.03516 0.00000 0.00000 0.00016 0.00016 0.03532 D5 -2.06129 0.00000 0.00000 0.00004 0.00004 -2.06125 D6 2.29501 0.00000 0.00000 -0.00010 -0.00010 2.29490 D7 0.00173 0.00000 0.00000 -0.00006 -0.00006 0.00167 D8 -3.10879 -0.00001 0.00000 -0.00023 -0.00023 -3.10901 D9 3.10239 0.00000 0.00000 0.00013 0.00013 3.10252 D10 -0.00813 0.00000 0.00000 -0.00004 -0.00004 -0.00817 D11 0.99858 0.00000 0.00000 -0.00049 -0.00049 0.99809 D12 -1.00720 0.00000 0.00000 -0.00060 -0.00060 -1.00780 D13 -1.13260 0.00000 0.00000 -0.00051 -0.00051 -1.13311 D14 -3.13838 -0.00001 0.00000 -0.00062 -0.00062 -3.13900 D15 3.02728 0.00000 0.00000 -0.00048 -0.00048 3.02680 D16 1.02150 0.00000 0.00000 -0.00059 -0.00059 1.02091 D17 0.78924 0.00000 0.00000 -0.00020 -0.00020 0.78904 D18 -2.36432 0.00000 0.00000 -0.00036 -0.00036 -2.36468 D19 3.04661 0.00000 0.00000 -0.00034 -0.00034 3.04627 D20 -0.10695 0.00000 0.00000 -0.00050 -0.00050 -0.10745 D21 -1.15223 0.00000 0.00000 -0.00011 -0.00011 -1.15234 D22 1.97739 0.00000 0.00000 -0.00026 -0.00026 1.97713 D23 -3.10962 0.00000 0.00000 0.00008 0.00008 -3.10953 D24 0.00311 0.00000 0.00000 0.00024 0.00024 0.00335 D25 -1.09613 0.00001 0.00000 0.00034 0.00034 -1.09579 D26 2.01660 0.00001 0.00000 0.00049 0.00049 2.01709 D27 0.91303 0.00000 0.00000 0.00016 0.00016 0.91319 D28 -2.25743 0.00000 0.00000 0.00031 0.00031 -2.25712 D29 0.92577 -0.00001 0.00000 -0.00085 -0.00085 0.92492 D30 3.06691 0.00000 0.00000 -0.00069 -0.00069 3.06622 D31 -1.10844 0.00000 0.00000 -0.00072 -0.00072 -1.10916 D32 -0.94683 0.00000 0.00000 -0.00028 -0.00028 -0.94712 D33 2.18725 0.00000 0.00000 -0.00035 -0.00035 2.18690 D34 3.07103 0.00000 0.00000 -0.00021 -0.00021 3.07082 D35 -0.07807 0.00000 0.00000 -0.00028 -0.00028 -0.07835 D36 1.09434 0.00000 0.00000 -0.00020 -0.00020 1.09414 D37 -2.05476 0.00000 0.00000 -0.00027 -0.00027 -2.05503 D38 0.06736 0.00001 0.00000 0.00092 0.00092 0.06828 D39 -1.86807 0.00002 0.00000 0.00104 0.00104 -1.86703 D40 0.10848 0.00000 0.00000 0.00031 0.00031 0.10879 D41 -3.02081 0.00000 0.00000 0.00047 0.00047 -3.02035 D42 -3.02531 0.00000 0.00000 0.00038 0.00038 -3.02493 D43 0.12858 0.00000 0.00000 0.00054 0.00054 0.12912 D44 -3.13201 0.00000 0.00000 0.00014 0.00014 -3.13187 D45 0.01033 0.00000 0.00000 0.00017 0.00017 0.01050 D46 0.00101 0.00000 0.00000 0.00006 0.00006 0.00107 D47 -3.13984 0.00000 0.00000 0.00010 0.00010 -3.13974 D48 -3.13011 0.00001 0.00000 0.00022 0.00022 -3.12989 D49 0.01946 0.00000 0.00000 0.00008 0.00008 0.01953 D50 -0.00198 0.00000 0.00000 0.00004 0.00004 -0.00194 D51 -3.13560 0.00000 0.00000 -0.00010 -0.00010 -3.13570 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001610 0.001800 YES RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-4.162615D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4938 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1047 -DE/DX = 0.0 ! ! R5 R(2,9) 1.881 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5067 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5078 -DE/DX = 0.0 ! ! R8 R(3,7) 1.108 -DE/DX = 0.0 ! ! R9 R(3,11) 1.4466 -DE/DX = 0.0 ! ! R10 R(3,12) 1.53 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0799 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4563 -DE/DX = 0.0 ! ! R13 R(9,11) 1.6969 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4854 -DE/DX = 0.0 ! ! R15 R(12,14) 1.3329 -DE/DX = 0.0 ! ! R16 R(13,17) 1.3359 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0816 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0814 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0807 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0798 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.1382 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.5858 -DE/DX = 0.0 ! ! A3 A(4,1,5) 125.2359 -DE/DX = 0.0 ! ! A4 A(1,2,8) 113.3639 -DE/DX = 0.0 ! ! A5 A(1,2,9) 104.3338 -DE/DX = 0.0 ! ! A6 A(1,2,13) 111.1906 -DE/DX = 0.0 ! ! A7 A(8,2,9) 110.3723 -DE/DX = 0.0 ! ! A8 A(8,2,13) 113.6317 -DE/DX = 0.0 ! ! A9 A(9,2,13) 103.0283 -DE/DX = 0.0 ! ! A10 A(4,3,7) 114.9659 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.9849 -DE/DX = 0.0 ! ! A12 A(4,3,12) 108.39 -DE/DX = 0.0 ! ! A13 A(7,3,11) 103.2919 -DE/DX = 0.0 ! ! A14 A(7,3,12) 114.4728 -DE/DX = 0.0 ! ! A15 A(11,3,12) 106.1548 -DE/DX = 0.0 ! ! A16 A(1,4,3) 115.1118 -DE/DX = 0.0 ! ! A17 A(1,4,6) 125.7527 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.1123 -DE/DX = 0.0 ! ! A19 A(2,9,10) 106.6522 -DE/DX = 0.0 ! ! A20 A(2,9,11) 96.6902 -DE/DX = 0.0 ! ! A21 A(10,9,11) 111.567 -DE/DX = 0.0 ! ! A22 A(3,11,9) 117.0807 -DE/DX = 0.0 ! ! A23 A(3,12,13) 111.9388 -DE/DX = 0.0 ! ! A24 A(3,12,14) 122.4101 -DE/DX = 0.0 ! ! A25 A(13,12,14) 125.6495 -DE/DX = 0.0 ! ! A26 A(2,13,12) 112.6291 -DE/DX = 0.0 ! ! A27 A(2,13,17) 122.5166 -DE/DX = 0.0 ! ! A28 A(12,13,17) 124.8504 -DE/DX = 0.0 ! ! A29 A(12,14,15) 123.5858 -DE/DX = 0.0 ! ! A30 A(12,14,16) 123.4178 -DE/DX = 0.0 ! ! A31 A(15,14,16) 112.9964 -DE/DX = 0.0 ! ! A32 A(13,17,18) 123.4318 -DE/DX = 0.0 ! ! A33 A(13,17,19) 123.6921 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.8747 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 179.833 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 59.715 -DE/DX = 0.0 ! ! D3 D(4,1,2,13) -50.6874 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 2.0146 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) -118.1034 -DE/DX = 0.0 ! ! D6 D(5,1,2,13) 131.4941 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0992 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -178.1203 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 177.7538 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.4658 -DE/DX = 0.0 ! ! D11 D(1,2,9,10) 57.2145 -DE/DX = 0.0 ! ! D12 D(1,2,9,11) -57.7082 -DE/DX = 0.0 ! ! D13 D(8,2,9,10) -64.8931 -DE/DX = 0.0 ! ! D14 D(8,2,9,11) -179.8158 -DE/DX = 0.0 ! ! D15 D(13,2,9,10) 173.4504 -DE/DX = 0.0 ! ! D16 D(13,2,9,11) 58.5277 -DE/DX = 0.0 ! ! D17 D(1,2,13,12) 45.2203 -DE/DX = 0.0 ! ! D18 D(1,2,13,17) -135.4656 -DE/DX = 0.0 ! ! D19 D(8,2,13,12) 174.5582 -DE/DX = 0.0 ! ! D20 D(8,2,13,17) -6.1278 -DE/DX = 0.0 ! ! D21 D(9,2,13,12) -66.0179 -DE/DX = 0.0 ! ! D22 D(9,2,13,17) 113.2962 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) -178.1679 -DE/DX = 0.0 ! ! D24 D(7,3,4,6) 0.1783 -DE/DX = 0.0 ! ! D25 D(11,3,4,1) -62.8035 -DE/DX = 0.0 ! ! D26 D(11,3,4,6) 115.5427 -DE/DX = 0.0 ! ! D27 D(12,3,4,1) 52.3125 -DE/DX = 0.0 ! ! D28 D(12,3,4,6) -129.3413 -DE/DX = 0.0 ! ! D29 D(4,3,11,9) 53.0426 -DE/DX = 0.0 ! ! D30 D(7,3,11,9) 175.7207 -DE/DX = 0.0 ! ! D31 D(12,3,11,9) -63.5091 -DE/DX = 0.0 ! ! D32 D(4,3,12,13) -54.2496 -DE/DX = 0.0 ! ! D33 D(4,3,12,14) 125.3202 -DE/DX = 0.0 ! ! D34 D(7,3,12,13) 175.957 -DE/DX = 0.0 ! ! D35 D(7,3,12,14) -4.4732 -DE/DX = 0.0 ! ! D36 D(11,3,12,13) 62.7011 -DE/DX = 0.0 ! ! D37 D(11,3,12,14) -117.7291 -DE/DX = 0.0 ! ! D38 D(2,9,11,3) 3.8595 -DE/DX = 0.0 ! ! D39 D(10,9,11,3) -107.0328 -DE/DX = 0.0 ! ! D40 D(3,12,13,2) 6.2155 -DE/DX = 0.0 ! ! D41 D(3,12,13,17) -173.0797 -DE/DX = 0.0 ! ! D42 D(14,12,13,2) -173.3376 -DE/DX = 0.0 ! ! D43 D(14,12,13,17) 7.3672 -DE/DX = 0.0 ! ! D44 D(3,12,14,15) -179.4512 -DE/DX = 0.0 ! ! D45 D(3,12,14,16) 0.5918 -DE/DX = 0.0 ! ! D46 D(13,12,14,15) 0.0577 -DE/DX = 0.0 ! ! D47 D(13,12,14,16) -179.8993 -DE/DX = 0.0 ! ! D48 D(2,13,17,18) -179.3421 -DE/DX = 0.0 ! ! D49 D(2,13,17,19) 1.1147 -DE/DX = 0.0 ! ! D50 D(12,13,17,18) -0.1136 -DE/DX = 0.0 ! ! 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,-0.00000211,0.00001177,0.00000512,0.00000105,-0.00001618,0.00001491,0 .00002761,0.00002914,-0.00002111,-0.00000925,-0.00000907,0.00003202,-0 .00001695,-0.00000940,0.00002900,-0.00000606,-0.00000429,-0.00001105,0 .00000858,0.00001379,0.00000468,-0.00000226,-0.00000297,0.00001206,0.0 0000076,0.00000259,0.00000114,-0.00000278,0.00000199,-0.00000316,0.000 00015,0.00000342,0.00000937,-0.00000400,-0.00000581,-0.00000117,0.0000 0035,-0.00000322,-0.00000302|||@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 16:55:40 2018.