Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9540. 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 25-Jan-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\TS_endo_pm6_xs3015 _ex1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.75367 0.2244 0.79191 C 1.87312 1.21122 0.49742 C 0.72923 0.97951 -0.37372 C 0.51632 -0.36589 -0.88952 C 1.49088 -1.39072 -0.52496 C 2.5552 -1.10845 0.26418 H 3.61852 0.39752 1.42805 H 1.99874 2.21896 0.89425 H 1.32649 -2.39309 -0.91832 H 3.28684 -1.87204 0.52813 C -0.20852 1.96589 -0.57259 C -0.62836 -0.70442 -1.56985 S -2.06528 -0.28853 0.30693 O -1.80562 -1.35281 1.21615 O -1.76051 1.1328 0.38748 H -1.22597 0.01241 -2.11588 H -0.82852 -1.72424 -1.86693 H -0.18021 2.90194 -0.02648 H -0.91151 1.96586 -1.39987 Add virtual bond connecting atoms O15 and C11 Dist= 3.79D+00. Add virtual bond connecting atoms O15 and H19 Dist= 4.06D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.355 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4472 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0875 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4564 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0903 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4565 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.3754 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4605 calculate D2E/DX2 analytically ! ! R9 R(4,12) 1.374 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3547 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.09 calculate D2E/DX2 analytically ! ! R13 R(11,15) 2.0061 calculate D2E/DX2 analytically ! ! R14 R(11,18) 1.0841 calculate D2E/DX2 analytically ! ! R15 R(11,19) 1.0856 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.0813 calculate D2E/DX2 analytically ! ! R17 R(12,17) 1.0809 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.4237 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.4559 calculate D2E/DX2 analytically ! ! R20 R(15,19) 2.147 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1571 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.8723 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.9694 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.639 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.2761 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0805 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.2676 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 120.5225 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 120.7677 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5316 calculate D2E/DX2 analytically ! ! A11 A(3,4,12) 121.6498 calculate D2E/DX2 analytically ! ! A12 A(5,4,12) 120.441 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.5647 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.0578 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3772 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8019 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.6999 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.4976 calculate D2E/DX2 analytically ! ! A19 A(3,11,15) 99.2323 calculate D2E/DX2 analytically ! ! A20 A(3,11,18) 121.9088 calculate D2E/DX2 analytically ! ! A21 A(3,11,19) 123.4792 calculate D2E/DX2 analytically ! ! A22 A(15,11,18) 97.9141 calculate D2E/DX2 analytically ! ! A23 A(18,11,19) 113.6291 calculate D2E/DX2 analytically ! ! A24 A(4,12,16) 123.1732 calculate D2E/DX2 analytically ! ! A25 A(4,12,17) 121.5225 calculate D2E/DX2 analytically ! ! A26 A(16,12,17) 112.6037 calculate D2E/DX2 analytically ! ! A27 A(14,13,15) 131.0194 calculate D2E/DX2 analytically ! ! A28 A(11,15,13) 122.745 calculate D2E/DX2 analytically ! ! A29 A(13,15,19) 114.553 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.4777 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.2985 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 178.9255 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.2984 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1729 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.8776 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.4394 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.2653 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 2.3643 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) 174.7917 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -178.3807 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,11) -5.9533 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.6129 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,12) 171.3595 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,5) -174.0209 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,12) -1.0485 calculate D2E/DX2 analytically ! ! D17 D(2,3,11,15) -111.0903 calculate D2E/DX2 analytically ! ! D18 D(2,3,11,18) -5.6914 calculate D2E/DX2 analytically ! ! D19 D(2,3,11,19) 162.2369 calculate D2E/DX2 analytically ! ! D20 D(4,3,11,15) 61.1465 calculate D2E/DX2 analytically ! ! D21 D(4,3,11,18) 166.5454 calculate D2E/DX2 analytically ! ! D22 D(4,3,11,19) -25.5263 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0604 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.7495 calculate D2E/DX2 analytically ! ! D25 D(12,4,5,6) -173.0011 calculate D2E/DX2 analytically ! ! D26 D(12,4,5,9) 7.189 calculate D2E/DX2 analytically ! ! D27 D(3,4,12,16) 26.1005 calculate D2E/DX2 analytically ! ! D28 D(3,4,12,17) -173.9091 calculate D2E/DX2 analytically ! ! D29 D(5,4,12,16) -161.1287 calculate D2E/DX2 analytically ! ! D30 D(5,4,12,17) -1.1383 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.8735 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -179.4331 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.3249 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.3685 calculate D2E/DX2 analytically ! ! D35 D(3,11,15,13) -39.977 calculate D2E/DX2 analytically ! ! D36 D(18,11,15,13) -164.2579 calculate D2E/DX2 analytically ! ! D37 D(14,13,15,11) 100.8992 calculate D2E/DX2 analytically ! ! D38 D(14,13,15,19) 134.0216 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.753673 0.224399 0.791910 2 6 0 1.873117 1.211217 0.497422 3 6 0 0.729225 0.979511 -0.373722 4 6 0 0.516317 -0.365891 -0.889519 5 6 0 1.490880 -1.390717 -0.524964 6 6 0 2.555195 -1.108450 0.264178 7 1 0 3.618515 0.397520 1.428046 8 1 0 1.998737 2.218959 0.894254 9 1 0 1.326493 -2.393090 -0.918323 10 1 0 3.286837 -1.872041 0.528129 11 6 0 -0.208520 1.965890 -0.572590 12 6 0 -0.628363 -0.704421 -1.569852 13 16 0 -2.065281 -0.288528 0.306928 14 8 0 -1.805622 -1.352809 1.216147 15 8 0 -1.760508 1.132797 0.387482 16 1 0 -1.225971 0.012411 -2.115882 17 1 0 -0.828516 -1.724239 -1.866933 18 1 0 -0.180210 2.901939 -0.026475 19 1 0 -0.911508 1.965858 -1.399867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354958 0.000000 3 C 2.455052 1.456389 0.000000 4 C 2.860316 2.500356 1.456531 0.000000 5 C 2.436679 2.821602 2.494188 1.460459 0.000000 6 C 1.447198 2.429092 2.846167 2.457526 1.354690 7 H 1.087470 2.138826 3.454429 3.946839 3.396891 8 H 2.135105 1.090321 2.180746 3.472876 3.911759 9 H 3.437003 3.910775 3.468106 2.183289 1.089269 10 H 2.179198 3.392054 3.935234 3.457455 2.136853 11 C 3.697193 2.459201 1.375448 2.462323 3.762584 12 C 4.228332 3.768381 2.471720 1.373953 2.460485 13 S 4.870382 4.218590 3.143322 2.846422 3.814859 14 O 4.843009 4.541356 3.793791 3.286219 3.728248 15 O 4.622400 3.636134 2.608007 3.010105 4.215709 16 H 4.933331 4.227392 2.791630 2.163942 3.446892 17 H 4.868133 4.637445 3.459263 2.146864 2.700318 18 H 4.055446 2.710934 2.154851 3.450900 4.633350 19 H 4.611954 3.453017 2.172063 2.781401 4.219422 6 7 8 9 10 6 C 0.000000 7 H 2.180180 0.000000 8 H 3.431952 2.495246 0.000000 9 H 2.135022 4.306543 5.000834 0.000000 10 H 1.089973 2.463893 4.304594 2.491318 0.000000 11 C 4.217804 4.594402 2.662266 4.634275 5.306488 12 C 3.696207 5.313910 4.638925 2.664124 4.592783 13 S 4.692856 5.833790 4.811308 4.175470 5.585840 14 O 4.470199 5.703491 5.228220 3.930431 5.164892 15 O 4.864533 5.527865 3.945692 4.864831 5.875757 16 H 4.606325 6.014714 4.932394 3.706164 5.559441 17 H 4.046026 5.927464 5.582681 2.447710 4.763853 18 H 4.863141 4.776825 2.462116 5.576996 5.926119 19 H 4.923256 5.565778 3.714374 4.923511 6.006058 11 12 13 14 15 11 C 0.000000 12 C 2.881208 0.000000 13 S 3.050166 2.400001 0.000000 14 O 4.094396 3.093240 1.423656 0.000000 15 O 2.006103 2.913465 1.455864 2.620488 0.000000 16 H 2.689431 1.081264 2.581669 3.647223 2.794249 17 H 3.959390 1.080901 2.883839 3.255469 3.756814 18 H 1.084081 3.948251 3.720716 4.721118 2.408021 19 H 1.085624 2.690624 3.053948 4.319319 2.146953 16 17 18 19 16 H 0.000000 17 H 1.798861 0.000000 18 H 3.715994 5.020867 0.000000 19 H 2.104167 3.720464 1.815833 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.753673 0.224399 -0.791910 2 6 0 -1.873117 1.211217 -0.497422 3 6 0 -0.729225 0.979511 0.373722 4 6 0 -0.516317 -0.365891 0.889519 5 6 0 -1.490880 -1.390717 0.524964 6 6 0 -2.555195 -1.108450 -0.264178 7 1 0 -3.618515 0.397520 -1.428046 8 1 0 -1.998737 2.218959 -0.894254 9 1 0 -1.326493 -2.393090 0.918323 10 1 0 -3.286837 -1.872041 -0.528129 11 6 0 0.208520 1.965890 0.572590 12 6 0 0.628363 -0.704421 1.569852 13 16 0 2.065281 -0.288528 -0.306928 14 8 0 1.805622 -1.352809 -1.216147 15 8 0 1.760508 1.132797 -0.387482 16 1 0 1.225971 0.012411 2.115882 17 1 0 0.828516 -1.724239 1.866933 18 1 0 0.180210 2.901939 0.026475 19 1 0 0.911508 1.965858 1.399867 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6529936 0.8073884 0.6940922 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.203688104927 0.424053206170 -1.496492871574 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.539678214861 2.288868785893 -0.939991202153 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 -1.378035657490 1.851007664456 0.706232380153 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 -0.975698126022 -0.691433698495 1.680947450317 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -2.817355508573 -2.628073969510 0.992038339943 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -4.828619318944 -2.094666421632 -0.499223920014 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -6.838002597111 0.751204664030 -2.698615694844 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -3.777065401923 4.193225204646 -1.689895002918 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.506709307401 -4.522284456725 1.735379121849 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -6.211222485195 -3.537644136884 -0.998019022516 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 C11 Shell 11 SP 6 bf 29 - 32 0.394045780298 3.714993642503 1.082038436748 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 C12 Shell 12 SP 6 bf 33 - 36 1.187433513307 -1.331162924515 2.966590499482 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 S13 Shell 13 SPD 6 bf 37 - 45 3.902815095285 -0.545239353012 -0.580009712195 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 O14 Shell 14 SP 6 bf 46 - 49 3.412130475827 -2.556438917400 -2.298184617011 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 O15 Shell 15 SP 6 bf 50 - 53 3.326877888423 2.140675706247 -0.732234711104 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 54 - 54 2.316749117331 0.023453114387 3.998437659821 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 55 - 55 1.565667655718 -3.258339691562 3.527992228766 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 H18 Shell 18 S 6 bf 56 - 56 0.340547828306 5.483869905357 0.050030649687 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 1.722500574997 3.714933024946 2.645365402783 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1701633878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.503458077566E-02 A.U. after 22 cycles NFock= 21 Conv=0.86D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=9.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.19D-04 Max=5.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.00D-05 Max=7.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.02D-05 Max=3.15D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.79D-06 Max=1.08D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.32D-06 Max=2.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.25D-07 Max=5.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.38D-07 Max=1.43D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.91D-08 Max=3.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=5.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16910 -1.09746 -1.08427 -1.01342 -0.98687 Alpha occ. eigenvalues -- -0.90055 -0.84436 -0.77139 -0.74997 -0.71334 Alpha occ. eigenvalues -- -0.63116 -0.60889 -0.58894 -0.56801 -0.54571 Alpha occ. eigenvalues -- -0.53563 -0.52471 -0.51730 -0.50976 -0.49445 Alpha occ. eigenvalues -- -0.47798 -0.45347 -0.44404 -0.43187 -0.42720 Alpha occ. eigenvalues -- -0.39697 -0.37477 -0.34290 -0.30804 Alpha virt. eigenvalues -- -0.03043 -0.01375 0.01958 0.03314 0.04581 Alpha virt. eigenvalues -- 0.09473 0.10300 0.14414 0.14593 0.16267 Alpha virt. eigenvalues -- 0.17233 0.18424 0.18885 0.19558 0.20836 Alpha virt. eigenvalues -- 0.20991 0.21233 0.21598 0.21699 0.22548 Alpha virt. eigenvalues -- 0.22785 0.22931 0.23661 0.27995 0.28971 Alpha virt. eigenvalues -- 0.29521 0.30145 0.33142 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16910 -1.09746 -1.08427 -1.01342 -0.98687 1 1 C 1S 0.01263 -0.23158 -0.22333 0.36248 0.18738 2 1PX 0.00733 -0.07838 -0.06561 0.03520 0.05507 3 1PY -0.00055 0.00536 0.00982 -0.05216 0.13128 4 1PZ 0.00431 -0.05392 -0.04743 0.03969 -0.00188 5 2 C 1S 0.02062 -0.26455 -0.21962 0.13701 0.38567 6 1PX 0.00937 -0.02909 0.00012 -0.13611 0.02607 7 1PY -0.00706 0.07716 0.07304 -0.10380 0.01009 8 1PZ 0.00601 -0.04196 -0.02420 -0.05844 0.01540 9 3 C 1S 0.06200 -0.34940 -0.19730 -0.28542 0.27758 10 1PX 0.02258 -0.00093 0.05291 -0.16796 -0.03319 11 1PY -0.01650 0.04953 0.04823 -0.04320 0.19446 12 1PZ 0.00360 0.00424 0.01589 -0.08496 -0.09121 13 4 C 1S 0.08465 -0.34058 -0.21384 -0.26356 -0.32144 14 1PX 0.03073 0.02267 0.05347 -0.15053 -0.03518 15 1PY 0.00673 -0.03937 -0.00065 -0.08114 0.18372 16 1PZ -0.00871 0.03790 0.03590 -0.06096 -0.05991 17 5 C 1S 0.03078 -0.25691 -0.22773 0.15704 -0.36433 18 1PX 0.01304 -0.00157 0.01629 -0.15064 -0.04567 19 1PY 0.01315 -0.09145 -0.07016 0.00107 -0.01876 20 1PZ 0.00072 0.02590 0.03103 -0.09757 -0.02343 21 6 C 1S 0.01448 -0.23364 -0.22886 0.37704 -0.14692 22 1PX 0.00818 -0.06704 -0.05715 0.01961 -0.08314 23 1PY 0.00433 -0.05866 -0.05247 0.06444 0.08495 24 1PZ 0.00328 -0.02729 -0.02278 -0.00496 -0.07998 25 7 H 1S 0.00244 -0.06517 -0.06640 0.13710 0.07548 26 8 H 1S 0.00586 -0.08329 -0.06679 0.03127 0.17895 27 9 H 1S 0.01093 -0.07774 -0.06997 0.04105 -0.16718 28 10 H 1S 0.00295 -0.06641 -0.06885 0.14431 -0.05969 29 11 C 1S 0.04128 -0.20417 -0.04839 -0.35213 0.30553 30 1PX 0.00167 0.04224 0.05622 0.05008 -0.08557 31 1PY -0.02954 0.08127 0.01948 0.08262 -0.02188 32 1PZ -0.00311 0.01271 0.00138 -0.01340 -0.04193 33 12 C 1S 0.08404 -0.17050 -0.07015 -0.29752 -0.31443 34 1PX 0.00205 0.07008 0.05300 0.06618 0.09905 35 1PY 0.01569 -0.04139 0.00187 -0.05878 0.02087 36 1PZ -0.04003 0.04617 0.02484 0.04114 0.04537 37 13 S 1S 0.62353 0.02746 0.07613 0.03977 -0.00946 38 1PX -0.12240 0.02808 -0.00942 0.03350 0.01438 39 1PY 0.00621 -0.25615 0.36462 0.08178 -0.00095 40 1PZ -0.18709 -0.12457 0.08818 -0.04445 -0.04263 41 1D 0 -0.02122 0.01956 -0.03381 -0.01135 -0.00010 42 1D+1 0.01223 0.00983 -0.00680 0.00384 0.00402 43 1D-1 0.05838 0.03749 -0.03955 -0.00507 0.00736 44 1D+2 -0.07960 0.00196 -0.02798 -0.01918 -0.00350 45 1D-2 -0.00308 0.02202 -0.03007 -0.00457 -0.00163 46 14 O 1S 0.49355 0.36925 -0.39243 -0.03069 0.05534 47 1PX 0.03325 0.03360 -0.02642 0.00772 0.00786 48 1PY 0.22236 0.08393 -0.06422 0.00868 0.01194 49 1PZ 0.16089 0.08030 -0.08411 -0.01295 -0.00128 50 15 O 1S 0.38414 -0.32059 0.54458 0.14470 0.02998 51 1PX 0.02343 0.00805 0.04518 0.06647 -0.02896 52 1PY -0.22928 0.07891 -0.16787 -0.06654 0.02080 53 1PZ -0.00605 -0.03914 0.02204 -0.03796 0.00609 54 16 H 1S 0.03980 -0.07232 -0.01069 -0.13629 -0.09903 55 17 H 1S 0.02928 -0.05176 -0.02926 -0.10043 -0.14235 56 18 H 1S 0.00985 -0.06889 -0.01661 -0.12423 0.14493 57 19 H 1S 0.02418 -0.08615 -0.00141 -0.15647 0.09365 6 7 8 9 10 O O O O O Eigenvalues -- -0.90055 -0.84436 -0.77139 -0.74997 -0.71334 1 1 C 1S -0.24873 0.31469 0.09574 -0.15427 -0.20210 2 1PX -0.04567 -0.12396 -0.07272 0.04320 0.06910 3 1PY -0.20762 -0.13941 -0.22929 -0.03847 -0.10474 4 1PZ 0.03052 -0.04331 0.02107 0.04068 0.07928 5 2 C 1S -0.30364 -0.16330 -0.28163 0.08547 0.10879 6 1PX 0.13223 -0.15389 0.05606 0.12597 0.20231 7 1PY 0.05977 -0.03990 -0.16845 0.08405 0.08376 8 1PZ 0.06836 -0.09660 0.09138 0.06293 0.11394 9 3 C 1S 0.09182 -0.21214 0.23057 0.10835 0.17584 10 1PX 0.14465 0.17368 0.08729 -0.06527 -0.12003 11 1PY 0.13854 0.12744 -0.24998 0.10339 0.04448 12 1PZ 0.04596 0.07044 0.14064 -0.06655 -0.09889 13 4 C 1S -0.14670 -0.17121 0.18412 -0.17153 -0.14301 14 1PX -0.14070 0.22390 0.00257 0.04957 0.10379 15 1PY 0.02224 -0.01660 0.31392 0.05406 0.13718 16 1PZ -0.08297 0.13534 -0.08011 -0.01258 0.04930 17 5 C 1S 0.27634 -0.20335 -0.30044 -0.00964 -0.13435 18 1PX -0.16770 -0.11239 -0.02576 -0.14038 -0.19794 19 1PY -0.04869 -0.06607 0.18136 -0.07902 -0.05573 20 1PZ -0.09358 -0.06119 -0.06712 -0.07745 -0.11217 21 6 C 1S 0.31255 0.26234 0.11698 0.12605 0.20542 22 1PX 0.07261 -0.16483 -0.13283 0.00468 -0.05558 23 1PY -0.14459 0.06571 0.14160 -0.11482 -0.13203 24 1PZ 0.09212 -0.13102 -0.12871 0.03531 0.00368 25 7 H 1S -0.11950 0.20017 0.04942 -0.10815 -0.16443 26 8 H 1S -0.12691 -0.06211 -0.24615 0.06299 0.05758 27 9 H 1S 0.11527 -0.07632 -0.25235 0.00977 -0.07222 28 10 H 1S 0.15672 0.17392 0.06573 0.09793 0.17339 29 11 C 1S 0.37442 0.26141 -0.14972 -0.06875 -0.21947 30 1PX -0.01016 0.09728 -0.04883 -0.14203 -0.11463 31 1PY 0.00477 0.05605 -0.17880 -0.03928 -0.12147 32 1PZ -0.00177 0.05461 0.04624 -0.01301 -0.08583 33 12 C 1S -0.32469 0.33063 -0.16203 0.09424 0.24552 34 1PX 0.03302 0.08975 -0.05609 0.15567 0.12345 35 1PY 0.00061 0.01814 0.14694 -0.00209 0.00010 36 1PZ 0.01363 0.05915 -0.07630 0.03016 0.13405 37 13 S 1S -0.04396 0.02214 0.04058 0.44012 -0.27529 38 1PX 0.01152 -0.03040 -0.00428 0.02016 -0.01975 39 1PY -0.00192 -0.03897 0.01762 0.00661 0.00131 40 1PZ -0.04557 0.07182 -0.01240 0.08306 -0.00123 41 1D 0 0.00011 0.00727 -0.00234 -0.00022 0.00057 42 1D+1 0.00430 -0.00489 0.00018 -0.00454 -0.00092 43 1D-1 0.00886 0.00413 -0.00181 -0.01372 -0.00272 44 1D+2 -0.00157 0.01058 0.00058 0.00598 -0.00617 45 1D-2 -0.00218 0.00083 -0.00232 -0.00045 0.00126 46 14 O 1S 0.06742 -0.00722 -0.04781 -0.42186 0.27635 47 1PX 0.00510 -0.00855 0.00186 0.03614 -0.03480 48 1PY 0.00361 -0.00895 0.02070 0.14658 -0.13392 49 1PZ -0.01015 0.01987 0.00499 0.14732 -0.10639 50 15 O 1S 0.05727 -0.03821 -0.08127 -0.43788 0.25507 51 1PX -0.04820 -0.05525 0.01583 0.08283 -0.00875 52 1PY 0.04927 0.04145 -0.06643 -0.27237 0.12832 53 1PZ 0.01884 0.06303 -0.01191 0.00618 -0.03991 54 16 H 1S -0.13100 0.21400 -0.06760 0.10317 0.18775 55 17 H 1S -0.14416 0.16194 -0.17566 0.06937 0.15356 56 18 H 1S 0.17356 0.13012 -0.17623 -0.05004 -0.14004 57 19 H 1S 0.16161 0.18938 -0.07498 -0.08951 -0.17862 11 12 13 14 15 O O O O O Eigenvalues -- -0.63116 -0.60889 -0.58894 -0.56801 -0.54571 1 1 C 1S -0.04324 -0.02872 -0.19097 -0.02414 -0.00381 2 1PX 0.30160 0.02624 0.12951 -0.02364 -0.09847 3 1PY -0.00612 0.30250 -0.03404 0.03522 0.04649 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7 H 1S 0.84700 26 8 H 1S 0.85872 27 9 H 1S 0.83938 28 10 H 1S 0.85875 29 11 C 1S 1.13758 30 1PX 0.92038 31 1PY 1.02252 32 1PZ 0.99294 33 12 C 1S 1.12685 34 1PX 1.09758 35 1PY 1.16682 36 1PZ 1.14483 37 13 S 1S 1.87993 38 1PX 0.83294 39 1PY 0.77682 40 1PZ 0.85205 41 1D 0 0.06889 42 1D+1 0.01763 43 1D-1 0.13758 44 1D+2 0.17784 45 1D-2 0.07583 46 14 O 1S 1.87418 47 1PX 1.63863 48 1PY 1.48024 49 1PZ 1.61457 50 15 O 1S 1.88428 51 1PX 1.61384 52 1PY 1.42716 53 1PZ 1.70601 54 16 H 1S 0.82991 55 17 H 1S 0.82813 56 18 H 1S 0.85410 57 19 H 1S 0.85308 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.216131 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.071081 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169499 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.802896 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.245713 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.057704 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.846998 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858719 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839380 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858747 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.073417 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.536079 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.819500 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.607617 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.631297 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829912 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.828134 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854098 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.853078 Mulliken charges: 1 1 C -0.216131 2 C -0.071081 3 C -0.169499 4 C 0.197104 5 C -0.245713 6 C -0.057704 7 H 0.153002 8 H 0.141281 9 H 0.160620 10 H 0.141253 11 C -0.073417 12 C -0.536079 13 S 1.180500 14 O -0.607617 15 O -0.631297 16 H 0.170088 17 H 0.171866 18 H 0.145902 19 H 0.146922 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063129 2 C 0.070199 3 C -0.169499 4 C 0.197104 5 C -0.085093 6 C 0.083549 11 C 0.219407 12 C -0.194124 13 S 1.180500 14 O -0.607617 15 O -0.631297 APT charges: 1 1 C -0.216131 2 C -0.071081 3 C -0.169499 4 C 0.197104 5 C -0.245713 6 C -0.057704 7 H 0.153002 8 H 0.141281 9 H 0.160620 10 H 0.141253 11 C -0.073417 12 C -0.536079 13 S 1.180500 14 O -0.607617 15 O -0.631297 16 H 0.170088 17 H 0.171866 18 H 0.145902 19 H 0.146922 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063129 2 C 0.070199 3 C -0.169499 4 C 0.197104 5 C -0.085093 6 C 0.083549 11 C 0.219407 12 C -0.194124 13 S 1.180500 14 O -0.607617 15 O -0.631297 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0051 Y= 1.4998 Z= 2.2662 Tot= 2.7175 N-N= 3.411701633878D+02 E-N=-6.109259358199D+02 KE=-3.439940595097D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169100 -0.906547 2 O -1.097461 -1.032068 3 O -1.084269 -0.946051 4 O -1.013418 -1.014879 5 O -0.986866 -1.004281 6 O -0.900551 -0.909947 7 O -0.844355 -0.861712 8 O -0.771388 -0.776813 9 O -0.749967 -0.653005 10 O -0.713344 -0.690478 11 O -0.631161 -0.622658 12 O -0.608895 -0.580489 13 O -0.588941 -0.605659 14 O -0.568005 -0.457090 15 O -0.545710 -0.405857 16 O -0.535634 -0.429779 17 O -0.524713 -0.526181 18 O -0.517304 -0.450143 19 O -0.509755 -0.515815 20 O -0.494448 -0.485166 21 O -0.477983 -0.439159 22 O -0.453468 -0.430581 23 O -0.444044 -0.349066 24 O -0.431871 -0.406694 25 O -0.427201 -0.315578 26 O -0.396973 -0.382701 27 O -0.374766 -0.370084 28 O -0.342896 -0.289309 29 O -0.308042 -0.341915 30 V -0.030431 -0.296929 31 V -0.013753 -0.160350 32 V 0.019581 -0.126663 33 V 0.033139 -0.274713 34 V 0.045811 -0.211584 35 V 0.094732 -0.195648 36 V 0.102999 -0.076310 37 V 0.144135 -0.215969 38 V 0.145930 -0.210428 39 V 0.162669 -0.227780 40 V 0.172330 -0.198434 41 V 0.184238 -0.223645 42 V 0.188854 -0.202600 43 V 0.195578 -0.213372 44 V 0.208358 -0.226497 45 V 0.209908 -0.232677 46 V 0.212334 -0.259091 47 V 0.215978 -0.240636 48 V 0.216993 -0.243042 49 V 0.225478 -0.220711 50 V 0.227854 -0.215332 51 V 0.229310 -0.234043 52 V 0.236608 -0.245406 53 V 0.279953 -0.062682 54 V 0.289709 -0.120879 55 V 0.295215 -0.097707 56 V 0.301447 -0.102364 57 V 0.331422 -0.038988 Total kinetic energy from orbitals=-3.439940595097D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.163 4.522 122.638 18.310 2.127 54.093 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005523 -0.000052484 -0.000014724 2 6 -0.000042772 0.000045150 -0.000021393 3 6 0.000023149 0.000002967 0.000015666 4 6 -0.000028896 -0.000031295 -0.000035200 5 6 -0.000028134 0.000010024 -0.000012732 6 6 0.000002075 0.000050737 0.000015957 7 1 -0.000004672 0.000012397 0.000004336 8 1 0.000010006 -0.000018103 0.000002536 9 1 0.000007823 0.000003801 0.000006579 10 1 -0.000000647 -0.000014395 -0.000004641 11 6 -0.000207722 -0.000122103 0.000164789 12 6 -0.003218109 0.000903751 0.004275251 13 16 0.003255178 -0.000952063 -0.004280626 14 8 0.000000621 0.000008246 0.000010976 15 8 0.000222963 0.000115578 -0.000126735 16 1 0.000000324 0.000026038 -0.000007103 17 1 0.000000905 0.000013693 0.000013857 18 1 0.000005221 0.000000541 -0.000008857 19 1 -0.000002833 -0.000002481 0.000002064 ------------------------------------------------------------------- Cartesian Forces: Max 0.004280626 RMS 0.001021342 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012163133 RMS 0.002684283 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07419 0.00678 0.00828 0.00895 0.01108 Eigenvalues --- 0.01644 0.01662 0.01982 0.02262 0.02310 Eigenvalues --- 0.02481 0.02701 0.02902 0.03043 0.03306 Eigenvalues --- 0.03679 0.06379 0.07539 0.07892 0.08562 Eigenvalues --- 0.09455 0.10296 0.10800 0.10942 0.11157 Eigenvalues --- 0.11259 0.13772 0.14831 0.14983 0.16487 Eigenvalues --- 0.19179 0.20973 0.24421 0.26261 0.26363 Eigenvalues --- 0.26795 0.27173 0.27481 0.27950 0.28062 Eigenvalues --- 0.29617 0.40494 0.41364 0.43041 0.46000 Eigenvalues --- 0.48835 0.57186 0.63868 0.66655 0.70505 Eigenvalues --- 0.80733 Eigenvectors required to have negative eigenvalues: R13 D27 D22 D19 D29 1 -0.65828 0.29410 -0.28327 -0.23973 0.22547 R19 R20 R9 A27 R7 1 0.19981 -0.16563 0.15959 -0.13933 0.13346 RFO step: Lambda0=1.323283556D-03 Lambda=-2.14892463D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03895570 RMS(Int)= 0.00073732 Iteration 2 RMS(Cart)= 0.00113241 RMS(Int)= 0.00023834 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00023834 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56050 0.00027 0.00000 -0.00286 -0.00286 2.55764 R2 2.73481 0.00055 0.00000 0.00286 0.00286 2.73766 R3 2.05502 0.00000 0.00000 0.00072 0.00072 2.05574 R4 2.75218 -0.00035 0.00000 0.00686 0.00686 2.75903 R5 2.06041 -0.00001 0.00000 0.00011 0.00011 2.06052 R6 2.75244 -0.00245 0.00000 0.00732 0.00732 2.75977 R7 2.59922 -0.00230 0.00000 -0.01442 -0.01442 2.58480 R8 2.75987 -0.00026 0.00000 0.00037 0.00037 2.76023 R9 2.59640 0.00033 0.00000 0.00093 0.00093 2.59733 R10 2.55999 0.00032 0.00000 -0.00137 -0.00137 2.55862 R11 2.05842 -0.00001 0.00000 0.00067 0.00067 2.05909 R12 2.05975 0.00001 0.00000 0.00027 0.00027 2.06002 R13 3.79099 -0.00364 0.00000 0.18194 0.18193 3.97291 R14 2.04862 0.00000 0.00000 -0.00203 -0.00203 2.04659 R15 2.05153 -0.00015 0.00000 -0.00275 -0.00255 2.04898 R16 2.04329 0.00002 0.00000 0.00481 0.00481 2.04811 R17 2.04261 -0.00002 0.00000 0.00331 0.00331 2.04592 R18 2.69032 0.00000 0.00000 0.00454 0.00454 2.69486 R19 2.75118 0.00048 0.00000 -0.00848 -0.00848 2.74271 R20 4.05715 -0.00069 0.00000 0.02376 0.02367 4.08082 A1 2.09714 0.00001 0.00000 0.00116 0.00115 2.09829 A2 2.12707 -0.00002 0.00000 0.00032 0.00032 2.12740 A3 2.05896 0.00001 0.00000 -0.00148 -0.00148 2.05747 A4 2.12300 -0.00092 0.00000 0.00094 0.00095 2.12395 A5 2.11667 0.00044 0.00000 0.00137 0.00137 2.11804 A6 2.04344 0.00047 0.00000 -0.00229 -0.00229 2.04115 A7 2.06416 0.00102 0.00000 -0.00368 -0.00369 2.06047 A8 2.10351 0.00491 0.00000 -0.00108 -0.00108 2.10243 A9 2.10779 -0.00610 0.00000 0.00544 0.00544 2.11323 A10 2.05131 0.00050 0.00000 0.00079 0.00079 2.05210 A11 2.12319 -0.00318 0.00000 -0.00081 -0.00081 2.12238 A12 2.10209 0.00248 0.00000 -0.00041 -0.00041 2.10168 A13 2.12170 -0.00072 0.00000 0.00080 0.00080 2.12250 A14 2.04304 0.00037 0.00000 -0.00049 -0.00049 2.04255 A15 2.11843 0.00036 0.00000 -0.00030 -0.00030 2.11813 A16 2.10839 0.00006 0.00000 0.00013 0.00013 2.10852 A17 2.05425 -0.00002 0.00000 -0.00068 -0.00068 2.05357 A18 2.12053 -0.00005 0.00000 0.00055 0.00055 2.12108 A19 1.73193 -0.01216 0.00000 -0.03121 -0.03107 1.70086 A20 2.12771 0.00086 0.00000 0.00555 0.00504 2.13275 A21 2.15512 0.00135 0.00000 0.01181 0.01059 2.16570 A22 1.70892 0.00908 0.00000 0.03481 0.03492 1.74385 A23 1.98320 -0.00165 0.00000 -0.00408 -0.00497 1.97823 A24 2.14978 -0.00002 0.00000 -0.00640 -0.00662 2.14316 A25 2.12097 0.00001 0.00000 -0.00285 -0.00307 2.11790 A26 1.96530 0.00001 0.00000 -0.00168 -0.00191 1.96340 A27 2.28672 -0.00003 0.00000 -0.00971 -0.00971 2.27701 A28 2.14230 -0.00889 0.00000 -0.02137 -0.02205 2.12026 A29 1.99933 -0.00643 0.00000 -0.00977 -0.00886 1.99046 D1 -0.02579 -0.00060 0.00000 0.00192 0.00192 -0.02387 D2 3.12935 -0.00004 0.00000 0.00020 0.00019 3.12954 D3 3.12284 -0.00050 0.00000 0.00252 0.00253 3.12537 D4 -0.00521 0.00007 0.00000 0.00080 0.00080 -0.00440 D5 -0.00302 -0.00046 0.00000 0.00044 0.00044 -0.00258 D6 -3.13946 0.00022 0.00000 0.00061 0.00061 -3.13884 D7 3.13181 -0.00057 0.00000 -0.00014 -0.00014 3.13167 D8 -0.00463 0.00011 0.00000 0.00003 0.00003 -0.00460 D9 0.04127 0.00154 0.00000 -0.00425 -0.00424 0.03703 D10 3.05069 -0.00044 0.00000 0.00196 0.00194 3.05263 D11 -3.11333 0.00100 0.00000 -0.00257 -0.00256 -3.11589 D12 -0.10390 -0.00098 0.00000 0.00363 0.00362 -0.10029 D13 -0.02815 -0.00139 0.00000 0.00406 0.00405 -0.02410 D14 2.99079 -0.00303 0.00000 0.00005 0.00005 2.99084 D15 -3.03724 -0.00028 0.00000 -0.00165 -0.00165 -3.03889 D16 -0.01830 -0.00192 0.00000 -0.00565 -0.00565 -0.02395 D17 -1.93889 -0.00613 0.00000 -0.04123 -0.04121 -1.98010 D18 -0.09933 -0.00310 0.00000 -0.01822 -0.01827 -0.11761 D19 2.83157 0.00005 0.00000 0.06189 0.06191 2.89348 D20 1.06721 -0.00759 0.00000 -0.03558 -0.03555 1.03166 D21 2.90677 -0.00456 0.00000 -0.01257 -0.01262 2.89415 D22 -0.44552 -0.00141 0.00000 0.06754 0.06757 -0.37795 D23 0.00105 0.00035 0.00000 -0.00179 -0.00180 -0.00074 D24 -3.13722 -0.00019 0.00000 -0.00356 -0.00356 -3.14078 D25 -3.01944 0.00238 0.00000 0.00219 0.00219 -3.01725 D26 0.12547 0.00185 0.00000 0.00042 0.00042 0.12589 D27 0.45554 0.00092 0.00000 0.01876 0.01872 0.47426 D28 -3.03529 0.00092 0.00000 -0.02082 -0.02079 -3.05608 D29 -2.81223 -0.00092 0.00000 0.01472 0.01469 -2.79753 D30 -0.01987 -0.00091 0.00000 -0.02486 -0.02482 -0.04469 D31 0.01525 0.00059 0.00000 -0.00045 -0.00045 0.01479 D32 -3.13170 -0.00012 0.00000 -0.00064 -0.00064 -3.13234 D33 -3.12981 0.00115 0.00000 0.00139 0.00139 -3.12842 D34 0.00643 0.00044 0.00000 0.00121 0.00120 0.00764 D35 -0.69773 0.00011 0.00000 0.00275 0.00207 -0.69566 D36 -2.86684 -0.00004 0.00000 -0.00451 -0.00417 -2.87101 D37 1.76102 0.00078 0.00000 0.01967 0.02005 1.78107 D38 2.33912 -0.00077 0.00000 0.00655 0.00616 2.34528 Item Value Threshold Converged? Maximum Force 0.012163 0.000450 NO RMS Force 0.002684 0.000300 NO Maximum Displacement 0.134079 0.001800 NO RMS Displacement 0.039695 0.001200 NO Predicted change in Energy=-4.375262D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.762134 0.231274 0.786199 2 6 0 1.895025 1.225534 0.483900 3 6 0 0.738389 0.998978 -0.377795 4 6 0 0.507737 -0.354216 -0.876243 5 6 0 1.471375 -1.386108 -0.501931 6 6 0 2.542783 -1.107355 0.277556 7 1 0 3.633103 0.399946 1.415786 8 1 0 2.036162 2.237056 0.865786 9 1 0 1.291114 -2.392271 -0.879316 10 1 0 3.265786 -1.876698 0.549095 11 6 0 -0.178376 1.993041 -0.583471 12 6 0 -0.645932 -0.688856 -1.544200 13 16 0 -2.054561 -0.348955 0.258232 14 8 0 -1.784203 -1.423760 1.155641 15 8 0 -1.799981 1.073929 0.388955 16 1 0 -1.227560 0.031051 -2.108196 17 1 0 -0.847784 -1.709674 -1.843071 18 1 0 -0.143865 2.930781 -0.042768 19 1 0 -0.926856 1.976618 -1.367791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353446 0.000000 3 C 2.457599 1.460018 0.000000 4 C 2.861611 2.504030 1.460406 0.000000 5 C 2.437470 2.823476 2.498261 1.460653 0.000000 6 C 1.448710 2.429926 2.849905 2.457617 1.353964 7 H 1.087849 2.137971 3.457620 3.948425 3.397159 8 H 2.134603 1.090382 2.182554 3.476411 3.913687 9 H 3.438143 3.913001 3.472405 2.183428 1.089623 10 H 2.180236 3.392209 3.939082 3.457798 2.136643 11 C 3.691397 2.455063 1.367816 2.462941 3.761246 12 C 4.229931 3.772869 2.475001 1.374447 2.460788 13 S 4.880160 4.257837 3.165758 2.802219 3.753100 14 O 4.852299 4.583309 3.818973 3.244298 3.653457 15 O 4.656260 3.699333 2.652705 2.994309 4.188941 16 H 4.933079 4.230400 2.792154 2.162729 3.445675 17 H 4.869481 4.642547 3.464069 2.146965 2.698490 18 H 4.052081 2.709671 2.149995 3.451155 4.631993 19 H 4.614601 3.457730 2.170003 2.780731 4.220089 6 7 8 9 10 6 C 0.000000 7 H 2.180898 0.000000 8 H 3.433331 2.495534 0.000000 9 H 2.134487 4.306840 5.003113 0.000000 10 H 1.090117 2.463570 4.305256 2.491084 0.000000 11 C 4.214086 4.589373 2.657831 4.634424 5.302813 12 C 3.696193 5.315745 4.643557 2.663803 4.592863 13 S 4.659519 5.852375 4.877560 4.081997 5.542985 14 O 4.426505 5.721956 5.299130 3.812694 5.106411 15 O 4.861070 5.570191 4.036858 4.814345 5.864625 16 H 4.604700 6.015028 4.935879 3.704910 5.557954 17 H 4.044229 5.928658 5.588535 2.443287 4.761493 18 H 4.860785 4.774724 2.461553 5.576187 5.923502 19 H 4.925083 5.570226 3.719700 4.923940 6.008389 11 12 13 14 15 11 C 0.000000 12 C 2.886898 0.000000 13 S 3.116645 2.312689 0.000000 14 O 4.156648 3.020743 1.426059 0.000000 15 O 2.102375 2.859428 1.451378 2.612759 0.000000 16 H 2.697216 1.083812 2.535413 3.616485 2.766049 17 H 3.967971 1.082653 2.779090 3.154505 3.692840 18 H 1.083008 3.950714 3.807627 4.805093 2.525273 19 H 1.084274 2.686036 3.053516 4.320339 2.159479 16 17 18 19 16 H 0.000000 17 H 1.801290 0.000000 18 H 3.721400 5.026969 0.000000 19 H 2.103295 3.717646 1.810852 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.777541 0.144829 -0.763841 2 6 0 -1.936624 1.171400 -0.497712 3 6 0 -0.762397 1.000305 0.352917 4 6 0 -0.484781 -0.332875 0.880502 5 6 0 -1.422005 -1.401667 0.544645 6 6 0 -2.511520 -1.173881 -0.226257 7 1 0 -3.661442 0.272210 -1.385057 8 1 0 -2.113007 2.168658 -0.901813 9 1 0 -1.206739 -2.392524 0.943569 10 1 0 -3.214728 -1.970686 -0.469065 11 6 0 0.126873 2.025784 0.521770 12 6 0 0.687143 -0.616801 1.540111 13 16 0 2.060935 -0.279582 -0.289508 14 8 0 1.810961 -1.383548 -1.156928 15 8 0 1.762198 1.131525 -0.450853 16 1 0 1.254410 0.133578 2.078431 17 1 0 0.923385 -1.623585 1.860603 18 1 0 0.057159 2.948584 -0.040802 19 1 0 0.885851 2.050701 1.295710 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6588138 0.8134721 0.6902295 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2348697356 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: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\TS_endo_pm6_xs3015_ex1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999804 0.016444 -0.003699 -0.010384 Ang= 2.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539327421228E-02 A.U. after 16 cycles NFock= 15 Conv=0.45D-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 0.000103055 -0.000287932 -0.000010079 2 6 -0.000249371 0.000103821 -0.000284100 3 6 0.000932384 -0.001055288 0.000218060 4 6 0.001048269 0.000313664 0.000266952 5 6 -0.000231511 0.000124333 -0.000194685 6 6 0.000141094 0.000198337 0.000153056 7 1 -0.000012405 -0.000000503 0.000003499 8 1 0.000003064 -0.000004456 0.000000905 9 1 -0.000002614 -0.000004807 0.000013088 10 1 -0.000003830 -0.000003445 -0.000000917 11 6 -0.001347844 0.000139813 0.000481093 12 6 -0.000746258 -0.000102439 0.000019944 13 16 -0.000568838 -0.000723398 0.000179557 14 8 0.000044919 -0.000142219 0.000178773 15 8 0.000228691 0.001171478 0.000096823 16 1 0.000192241 0.000073598 -0.000389666 17 1 0.000194928 -0.000136612 -0.000332207 18 1 0.000222625 0.000339728 -0.000144167 19 1 0.000051401 -0.000003673 -0.000255931 ------------------------------------------------------------------- Cartesian Forces: Max 0.001347844 RMS 0.000405107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001801682 RMS 0.000417174 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.07763 0.00678 0.00828 0.00893 0.01108 Eigenvalues --- 0.01638 0.01680 0.01970 0.02274 0.02309 Eigenvalues --- 0.02633 0.02698 0.02877 0.03045 0.03274 Eigenvalues --- 0.03675 0.06371 0.07595 0.07896 0.08545 Eigenvalues --- 0.09458 0.10296 0.10800 0.10942 0.11157 Eigenvalues --- 0.11259 0.13770 0.14831 0.14987 0.16487 Eigenvalues --- 0.19198 0.21218 0.24441 0.26261 0.26361 Eigenvalues --- 0.26796 0.27166 0.27482 0.27955 0.28062 Eigenvalues --- 0.29613 0.40499 0.41395 0.43062 0.45998 Eigenvalues --- 0.48938 0.57389 0.63868 0.66656 0.70515 Eigenvalues --- 0.81118 Eigenvectors required to have negative eigenvalues: R13 D22 D27 D19 D29 1 -0.66725 -0.28678 0.28371 -0.23972 0.21451 R19 R20 R9 A27 R7 1 0.19644 -0.16562 0.15769 -0.13478 0.13016 RFO step: Lambda0=8.765204998D-07 Lambda=-4.06520641D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00560277 RMS(Int)= 0.00001453 Iteration 2 RMS(Cart)= 0.00001857 RMS(Int)= 0.00000388 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55764 0.00014 0.00000 0.00041 0.00041 2.55805 R2 2.73766 -0.00026 0.00000 -0.00030 -0.00030 2.73736 R3 2.05574 -0.00001 0.00000 -0.00008 -0.00008 2.05565 R4 2.75903 -0.00020 0.00000 -0.00101 -0.00101 2.75803 R5 2.06052 0.00000 0.00000 -0.00003 -0.00003 2.06049 R6 2.75977 -0.00011 0.00000 -0.00061 -0.00061 2.75915 R7 2.58480 0.00141 0.00000 0.00179 0.00179 2.58659 R8 2.76023 -0.00017 0.00000 -0.00032 -0.00032 2.75992 R9 2.59733 0.00068 0.00000 0.00003 0.00003 2.59736 R10 2.55862 0.00010 0.00000 0.00024 0.00024 2.55886 R11 2.05909 0.00000 0.00000 -0.00007 -0.00007 2.05902 R12 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R13 3.97291 0.00023 0.00000 -0.00655 -0.00655 3.96636 R14 2.04659 0.00023 0.00000 0.00052 0.00052 2.04711 R15 2.04898 0.00016 0.00000 0.00071 0.00071 2.04969 R16 2.04811 0.00015 0.00000 -0.00016 -0.00016 2.04795 R17 2.04592 0.00018 0.00000 0.00014 0.00014 2.04605 R18 2.69486 0.00023 0.00000 -0.00030 -0.00030 2.69456 R19 2.74271 0.00091 0.00000 0.00155 0.00155 2.74426 R20 4.08082 0.00006 0.00000 0.00043 0.00044 4.08126 A1 2.09829 -0.00006 0.00000 -0.00007 -0.00007 2.09822 A2 2.12740 0.00002 0.00000 -0.00011 -0.00010 2.12729 A3 2.05747 0.00003 0.00000 0.00017 0.00017 2.05765 A4 2.12395 0.00009 0.00000 -0.00032 -0.00032 2.12363 A5 2.11804 -0.00005 0.00000 -0.00008 -0.00008 2.11796 A6 2.04115 -0.00004 0.00000 0.00040 0.00040 2.04155 A7 2.06047 -0.00005 0.00000 0.00063 0.00063 2.06110 A8 2.10243 -0.00052 0.00000 0.00089 0.00088 2.10331 A9 2.11323 0.00060 0.00000 -0.00114 -0.00114 2.11209 A10 2.05210 0.00002 0.00000 -0.00003 -0.00003 2.05207 A11 2.12238 0.00021 0.00000 -0.00060 -0.00060 2.12178 A12 2.10168 -0.00020 0.00000 0.00080 0.00080 2.10248 A13 2.12250 0.00006 0.00000 -0.00027 -0.00027 2.12223 A14 2.04255 -0.00002 0.00000 0.00026 0.00026 2.04281 A15 2.11813 -0.00003 0.00000 0.00001 0.00001 2.11814 A16 2.10852 -0.00005 0.00000 0.00012 0.00012 2.10864 A17 2.05357 0.00003 0.00000 0.00006 0.00006 2.05363 A18 2.12108 0.00002 0.00000 -0.00018 -0.00018 2.12090 A19 1.70086 0.00180 0.00000 0.00455 0.00455 1.70541 A20 2.13275 -0.00008 0.00000 0.00061 0.00059 2.13334 A21 2.16570 -0.00027 0.00000 -0.00210 -0.00212 2.16359 A22 1.74385 -0.00114 0.00000 0.00160 0.00160 1.74545 A23 1.97823 0.00025 0.00000 0.00029 0.00028 1.97851 A24 2.14316 -0.00013 0.00000 -0.00022 -0.00022 2.14294 A25 2.11790 -0.00012 0.00000 -0.00034 -0.00034 2.11756 A26 1.96340 0.00004 0.00000 -0.00049 -0.00049 1.96291 A27 2.27701 -0.00012 0.00000 -0.00035 -0.00035 2.27666 A28 2.12026 0.00101 0.00000 -0.00212 -0.00212 2.11814 A29 1.99046 0.00064 0.00000 -0.00430 -0.00429 1.98617 D1 -0.02387 0.00010 0.00000 0.00042 0.00042 -0.02346 D2 3.12954 0.00000 0.00000 -0.00014 -0.00014 3.12940 D3 3.12537 0.00009 0.00000 0.00047 0.00047 3.12583 D4 -0.00440 -0.00001 0.00000 -0.00009 -0.00009 -0.00449 D5 -0.00258 0.00007 0.00000 0.00076 0.00076 -0.00182 D6 -3.13884 -0.00003 0.00000 0.00065 0.00065 -3.13819 D7 3.13167 0.00008 0.00000 0.00071 0.00071 3.13238 D8 -0.00460 -0.00002 0.00000 0.00060 0.00060 -0.00400 D9 0.03703 -0.00025 0.00000 -0.00219 -0.00219 0.03484 D10 3.05263 0.00006 0.00000 0.00108 0.00109 3.05372 D11 -3.11589 -0.00016 0.00000 -0.00166 -0.00166 -3.11755 D12 -0.10029 0.00015 0.00000 0.00161 0.00162 -0.09867 D13 -0.02410 0.00022 0.00000 0.00276 0.00276 -0.02134 D14 2.99084 0.00049 0.00000 0.00434 0.00434 2.99518 D15 -3.03889 0.00000 0.00000 -0.00069 -0.00068 -3.03957 D16 -0.02395 0.00026 0.00000 0.00089 0.00090 -0.02306 D17 -1.98010 0.00083 0.00000 0.00315 0.00314 -1.97696 D18 -0.11761 0.00066 0.00000 0.00848 0.00848 -0.10913 D19 2.89348 -0.00024 0.00000 -0.00348 -0.00348 2.89000 D20 1.03166 0.00109 0.00000 0.00666 0.00665 1.03831 D21 2.89415 0.00092 0.00000 0.01199 0.01199 2.90614 D22 -0.37795 0.00002 0.00000 0.00003 0.00003 -0.37792 D23 -0.00074 -0.00006 0.00000 -0.00173 -0.00173 -0.00247 D24 -3.14078 0.00001 0.00000 -0.00190 -0.00190 3.14051 D25 -3.01725 -0.00035 0.00000 -0.00319 -0.00319 -3.02044 D26 0.12589 -0.00028 0.00000 -0.00335 -0.00335 0.12254 D27 0.47426 0.00021 0.00000 -0.00136 -0.00136 0.47290 D28 -3.05608 -0.00046 0.00000 -0.00482 -0.00482 -3.06089 D29 -2.79753 0.00050 0.00000 0.00020 0.00020 -2.79733 D30 -0.04469 -0.00017 0.00000 -0.00326 -0.00326 -0.04794 D31 0.01479 -0.00009 0.00000 -0.00006 -0.00006 0.01473 D32 -3.13234 0.00001 0.00000 0.00005 0.00005 -3.13228 D33 -3.12842 -0.00017 0.00000 0.00011 0.00011 -3.12831 D34 0.00764 -0.00006 0.00000 0.00023 0.00023 0.00786 D35 -0.69566 0.00013 0.00000 -0.00226 -0.00226 -0.69792 D36 -2.87101 -0.00002 0.00000 -0.00472 -0.00473 -2.87573 D37 1.78107 -0.00007 0.00000 0.00024 0.00024 1.78131 D38 2.34528 0.00011 0.00000 -0.00079 -0.00079 2.34449 Item Value Threshold Converged? Maximum Force 0.001802 0.000450 NO RMS Force 0.000417 0.000300 NO Maximum Displacement 0.019708 0.001800 NO RMS Displacement 0.005596 0.001200 NO Predicted change in Energy=-1.989659D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.762686 0.230642 0.786016 2 6 0 1.893822 1.224115 0.485200 3 6 0 0.737153 0.996231 -0.375199 4 6 0 0.509041 -0.355924 -0.876675 5 6 0 1.473623 -1.387095 -0.503467 6 6 0 2.544800 -1.107649 0.276313 7 1 0 3.633774 0.400056 1.415162 8 1 0 2.033803 2.235414 0.868051 9 1 0 1.294494 -2.393163 -0.881537 10 1 0 3.268664 -1.876451 0.547069 11 6 0 -0.181966 1.989311 -0.581412 12 6 0 -0.642872 -0.689542 -1.548196 13 16 0 -2.060552 -0.343031 0.265889 14 8 0 -1.791262 -1.416823 1.164580 15 8 0 -1.802626 1.080276 0.394565 16 1 0 -1.223824 0.031739 -2.110966 17 1 0 -0.841267 -1.709210 -1.853500 18 1 0 -0.144722 2.931016 -0.047267 19 1 0 -0.928279 1.970402 -1.368257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353663 0.000000 3 C 2.457098 1.459486 0.000000 4 C 2.861384 2.503766 1.460081 0.000000 5 C 2.437524 2.823552 2.497816 1.460485 0.000000 6 C 1.448549 2.429923 2.849274 2.457394 1.354093 7 H 1.087805 2.138069 3.457055 3.948161 3.397249 8 H 2.134739 1.090365 2.182325 3.476205 3.913749 9 H 3.438120 3.913037 3.472031 2.183415 1.089585 10 H 2.180126 3.392275 3.938455 3.457538 2.136648 11 C 3.692391 2.456029 1.368763 2.462681 3.761272 12 C 4.230025 3.772479 2.474313 1.374462 2.461217 13 S 4.885004 4.259239 3.167298 2.812193 3.764621 14 O 4.857560 4.584316 3.819245 3.253248 3.666433 15 O 4.660170 3.700356 2.655198 3.003752 4.198593 16 H 4.931970 4.228659 2.790800 2.162540 3.445775 17 H 4.870169 4.642696 3.463553 2.146836 2.699085 18 H 4.054553 2.711585 2.151426 3.452433 4.633923 19 H 4.614204 3.457817 2.169986 2.778369 4.217794 6 7 8 9 10 6 C 0.000000 7 H 2.180829 0.000000 8 H 3.433269 2.495552 0.000000 9 H 2.134579 4.306870 5.003134 0.000000 10 H 1.090112 2.463610 4.305270 2.491034 0.000000 11 C 4.214511 4.590415 2.659161 4.634230 5.303247 12 C 3.696606 5.315864 4.643081 2.664609 4.593364 13 S 4.668407 5.856480 4.875932 4.095847 5.552565 14 O 4.436895 5.726679 5.296969 3.829062 5.118146 15 O 4.868379 5.573039 4.034441 4.825491 5.872263 16 H 4.604328 6.013776 4.933848 3.705883 5.557768 17 H 4.045173 5.929515 5.588642 2.444172 4.762586 18 H 4.863028 4.777184 2.463258 5.578013 5.925890 19 H 4.923544 5.570076 3.720919 4.921211 6.006753 11 12 13 14 15 11 C 0.000000 12 C 2.885024 0.000000 13 S 3.112367 2.328259 0.000000 14 O 4.152116 3.034285 1.425900 0.000000 15 O 2.098908 2.872561 1.452200 2.613150 0.000000 16 H 2.693899 1.083726 2.547549 3.626226 2.777072 17 H 3.966352 1.082725 2.800877 3.177544 3.709345 18 H 1.083284 3.950871 3.806291 4.804515 2.523707 19 H 1.084650 2.681257 3.050319 4.316630 2.159710 16 17 18 19 16 H 0.000000 17 H 1.800984 0.000000 18 H 3.718752 5.027858 0.000000 19 H 2.096993 3.712490 1.811561 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.777070 0.153498 -0.768368 2 6 0 -1.931934 1.175964 -0.498715 3 6 0 -0.760513 0.997606 0.353377 4 6 0 -0.491016 -0.336787 0.881206 5 6 0 -1.431590 -1.401042 0.541064 6 6 0 -2.518078 -1.167130 -0.232497 7 1 0 -3.659009 0.286025 -1.391217 8 1 0 -2.102962 2.174620 -0.901617 9 1 0 -1.221621 -2.393537 0.938636 10 1 0 -3.223961 -1.960561 -0.478549 11 6 0 0.133863 2.018950 0.527900 12 6 0 0.676472 -0.625057 1.546801 13 16 0 2.065035 -0.280686 -0.290070 14 8 0 1.815022 -1.380554 -1.162409 15 8 0 1.767792 1.132146 -0.446404 16 1 0 1.243876 0.123452 2.087403 17 1 0 0.905291 -1.632219 1.871704 18 1 0 0.065783 2.947481 -0.025906 19 1 0 0.888730 2.036967 1.306563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573060 0.8106927 0.6892761 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0715274466 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: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\TS_endo_pm6_xs3015_ex1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001696 0.000883 0.001086 Ang= -0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540737714726E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-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 -0.000004221 0.000007000 0.000000355 2 6 0.000002028 -0.000009862 0.000001149 3 6 0.000022173 0.000083956 -0.000029047 4 6 -0.000142338 -0.000023684 0.000016087 5 6 0.000010070 -0.000014946 0.000016831 6 6 -0.000006481 -0.000005081 -0.000007592 7 1 0.000000232 0.000000745 -0.000000727 8 1 0.000000836 -0.000000423 0.000000368 9 1 0.000000709 0.000001646 -0.000002068 10 1 -0.000000189 0.000000059 -0.000000165 11 6 -0.000113460 -0.000032555 0.000040940 12 6 0.000028597 0.000062125 0.000082628 13 16 0.000167156 -0.000018912 -0.000169400 14 8 -0.000002265 0.000025745 -0.000043303 15 8 0.000069685 -0.000072548 -0.000095525 16 1 -0.000036700 -0.000037531 0.000075752 17 1 -0.000061116 0.000042896 0.000092052 18 1 0.000039676 -0.000017018 0.000018035 19 1 0.000025606 0.000008386 0.000003631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169400 RMS 0.000053269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000734042 RMS 0.000162172 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08341 0.00339 0.00811 0.00865 0.01109 Eigenvalues --- 0.01391 0.01685 0.01898 0.02217 0.02280 Eigenvalues --- 0.02431 0.02713 0.02860 0.03038 0.03216 Eigenvalues --- 0.03613 0.06299 0.07802 0.07944 0.08545 Eigenvalues --- 0.09542 0.10295 0.10801 0.10942 0.11157 Eigenvalues --- 0.11259 0.13770 0.14832 0.15009 0.16489 Eigenvalues --- 0.19263 0.22581 0.24794 0.26261 0.26363 Eigenvalues --- 0.26806 0.27166 0.27488 0.28010 0.28065 Eigenvalues --- 0.29641 0.40533 0.41519 0.43208 0.45997 Eigenvalues --- 0.49301 0.58385 0.63868 0.66656 0.70565 Eigenvalues --- 0.83049 Eigenvectors required to have negative eigenvalues: R13 D22 D19 D27 R19 1 -0.67900 -0.26025 -0.24829 0.24819 0.19769 D29 A29 R20 R9 A22 1 0.18989 -0.16073 -0.15430 0.15192 0.14195 RFO step: Lambda0=3.253106597D-06 Lambda=-5.03235946D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00191629 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55805 0.00001 0.00000 -0.00015 -0.00015 2.55791 R2 2.73736 0.00004 0.00000 0.00015 0.00015 2.73751 R3 2.05565 0.00000 0.00000 0.00002 0.00002 2.05568 R4 2.75803 -0.00002 0.00000 0.00030 0.00030 2.75833 R5 2.06049 0.00000 0.00000 0.00001 0.00001 2.06050 R6 2.75915 -0.00012 0.00000 0.00042 0.00042 2.75958 R7 2.58659 -0.00017 0.00000 -0.00056 -0.00056 2.58602 R8 2.75992 0.00000 0.00000 0.00017 0.00017 2.76009 R9 2.59736 -0.00008 0.00000 -0.00028 -0.00028 2.59708 R10 2.55886 0.00001 0.00000 -0.00012 -0.00012 2.55875 R11 2.05902 0.00000 0.00000 0.00003 0.00003 2.05904 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 3.96636 -0.00024 0.00000 0.00647 0.00647 3.97283 R14 2.04711 0.00000 0.00000 -0.00003 -0.00003 2.04708 R15 2.04969 -0.00002 0.00000 -0.00020 -0.00020 2.04949 R16 2.04795 -0.00004 0.00000 0.00001 0.00001 2.04796 R17 2.04605 -0.00006 0.00000 -0.00003 -0.00003 2.04602 R18 2.69456 -0.00005 0.00000 -0.00003 -0.00003 2.69453 R19 2.74426 -0.00002 0.00000 -0.00066 -0.00066 2.74360 R20 4.08126 -0.00006 0.00000 0.00035 0.00035 4.08161 A1 2.09822 0.00000 0.00000 0.00004 0.00004 2.09826 A2 2.12729 0.00000 0.00000 0.00003 0.00003 2.12732 A3 2.05765 0.00000 0.00000 -0.00007 -0.00007 2.05758 A4 2.12363 -0.00005 0.00000 0.00013 0.00013 2.12376 A5 2.11796 0.00002 0.00000 0.00000 0.00000 2.11796 A6 2.04155 0.00002 0.00000 -0.00013 -0.00013 2.04142 A7 2.06110 0.00005 0.00000 -0.00021 -0.00021 2.06089 A8 2.10331 0.00028 0.00000 -0.00013 -0.00013 2.10318 A9 2.11209 -0.00034 0.00000 0.00031 0.00031 2.11241 A10 2.05207 0.00003 0.00000 -0.00003 -0.00003 2.05204 A11 2.12178 -0.00017 0.00000 0.00029 0.00029 2.12207 A12 2.10248 0.00012 0.00000 -0.00024 -0.00024 2.10224 A13 2.12223 -0.00004 0.00000 0.00010 0.00010 2.12233 A14 2.04281 0.00002 0.00000 -0.00009 -0.00009 2.04272 A15 2.11814 0.00002 0.00000 0.00000 0.00000 2.11814 A16 2.10864 0.00000 0.00000 -0.00002 -0.00002 2.10862 A17 2.05363 0.00000 0.00000 -0.00003 -0.00003 2.05360 A18 2.12090 0.00000 0.00000 0.00005 0.00005 2.12095 A19 1.70541 -0.00073 0.00000 -0.00115 -0.00115 1.70427 A20 2.13334 0.00000 0.00000 -0.00032 -0.00032 2.13302 A21 2.16359 0.00009 0.00000 0.00055 0.00055 2.16414 A22 1.74545 0.00059 0.00000 0.00207 0.00207 1.74752 A23 1.97851 -0.00007 0.00000 0.00002 0.00002 1.97853 A24 2.14294 0.00004 0.00000 0.00022 0.00022 2.14316 A25 2.11756 0.00004 0.00000 0.00027 0.00027 2.11783 A26 1.96291 -0.00003 0.00000 0.00006 0.00006 1.96296 A27 2.27666 0.00003 0.00000 0.00042 0.00042 2.27708 A28 2.11814 -0.00045 0.00000 0.00017 0.00017 2.11831 A29 1.98617 -0.00032 0.00000 0.00083 0.00083 1.98700 D1 -0.02346 -0.00004 0.00000 0.00005 0.00005 -0.02341 D2 3.12940 -0.00001 0.00000 0.00001 0.00001 3.12941 D3 3.12583 -0.00003 0.00000 0.00004 0.00004 3.12587 D4 -0.00449 0.00000 0.00000 -0.00001 -0.00001 -0.00450 D5 -0.00182 -0.00003 0.00000 0.00016 0.00016 -0.00165 D6 -3.13819 0.00001 0.00000 0.00016 0.00016 -3.13803 D7 3.13238 -0.00004 0.00000 0.00018 0.00018 3.13256 D8 -0.00400 0.00001 0.00000 0.00017 0.00017 -0.00382 D9 0.03484 0.00010 0.00000 -0.00042 -0.00042 0.03442 D10 3.05372 -0.00003 0.00000 -0.00064 -0.00064 3.05308 D11 -3.11755 0.00006 0.00000 -0.00038 -0.00038 -3.11793 D12 -0.09867 -0.00007 0.00000 -0.00060 -0.00060 -0.09927 D13 -0.02134 -0.00009 0.00000 0.00056 0.00056 -0.02078 D14 2.99518 -0.00020 0.00000 0.00077 0.00077 2.99595 D15 -3.03957 0.00000 0.00000 0.00082 0.00082 -3.03876 D16 -0.02306 -0.00011 0.00000 0.00102 0.00102 -0.02204 D17 -1.97696 -0.00039 0.00000 -0.00203 -0.00203 -1.97899 D18 -0.10913 -0.00019 0.00000 -0.00039 -0.00039 -0.10952 D19 2.89000 -0.00001 0.00000 0.00194 0.00194 2.89194 D20 1.03831 -0.00050 0.00000 -0.00230 -0.00230 1.03601 D21 2.90614 -0.00029 0.00000 -0.00066 -0.00066 2.90548 D22 -0.37792 -0.00012 0.00000 0.00167 0.00167 -0.37624 D23 -0.00247 0.00002 0.00000 -0.00036 -0.00036 -0.00284 D24 3.14051 -0.00001 0.00000 -0.00031 -0.00031 3.14020 D25 -3.02044 0.00015 0.00000 -0.00061 -0.00061 -3.02105 D26 0.12254 0.00012 0.00000 -0.00056 -0.00056 0.12199 D27 0.47290 -0.00001 0.00000 -0.00124 -0.00124 0.47167 D28 -3.06089 0.00015 0.00000 0.00052 0.00052 -3.06038 D29 -2.79733 -0.00013 0.00000 -0.00101 -0.00101 -2.79834 D30 -0.04794 0.00003 0.00000 0.00075 0.00075 -0.04720 D31 0.01473 0.00004 0.00000 0.00000 0.00000 0.01473 D32 -3.13228 -0.00001 0.00000 0.00001 0.00001 -3.13227 D33 -3.12831 0.00007 0.00000 -0.00005 -0.00005 -3.12836 D34 0.00786 0.00003 0.00000 -0.00005 -0.00005 0.00782 D35 -0.69792 -0.00006 0.00000 0.00049 0.00049 -0.69743 D36 -2.87573 0.00000 0.00000 0.00059 0.00059 -2.87515 D37 1.78131 0.00002 0.00000 0.00024 0.00024 1.78156 D38 2.34449 -0.00005 0.00000 0.00010 0.00010 2.34459 Item Value Threshold Converged? Maximum Force 0.000734 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.006920 0.001800 NO RMS Displacement 0.001918 0.001200 NO Predicted change in Energy=-8.895743D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.763175 0.231099 0.785580 2 6 0 1.894948 1.224873 0.484269 3 6 0 0.737610 0.997229 -0.375559 4 6 0 0.508702 -0.355327 -0.876245 5 6 0 1.472727 -1.386859 -0.502244 6 6 0 2.544214 -1.107548 0.277051 7 1 0 3.634625 0.400398 1.414276 8 1 0 2.035772 2.236396 0.866238 9 1 0 1.292810 -2.393122 -0.879460 10 1 0 3.267598 -1.876612 0.548351 11 6 0 -0.180889 1.990546 -0.581417 12 6 0 -0.642995 -0.688985 -1.547812 13 16 0 -2.060502 -0.345681 0.263922 14 8 0 -1.791321 -1.420485 1.161412 15 8 0 -1.803914 1.077370 0.394134 16 1 0 -1.224227 0.032140 -2.110506 17 1 0 -0.842177 -1.708800 -1.852051 18 1 0 -0.142766 2.932081 -0.047067 19 1 0 -0.928900 1.971603 -1.366503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353586 0.000000 3 C 2.457258 1.459643 0.000000 4 C 2.861505 2.503939 1.460306 0.000000 5 C 2.437527 2.823584 2.498065 1.460576 0.000000 6 C 1.448628 2.429954 2.849528 2.457486 1.354031 7 H 1.087817 2.138025 3.457227 3.948291 3.397226 8 H 2.134675 1.090371 2.182388 3.476380 3.913789 9 H 3.438150 3.913083 3.472268 2.183448 1.089599 10 H 2.180176 3.392268 3.938707 3.457642 2.136625 11 C 3.692134 2.455818 1.368464 2.462839 3.761327 12 C 4.230044 3.772713 2.474584 1.374313 2.461000 13 S 4.885966 4.261546 3.168875 2.810851 3.762282 14 O 4.859261 4.587485 3.821402 3.252186 3.663726 15 O 4.661299 3.702899 2.656725 3.002445 4.196700 16 H 4.932168 4.229033 2.791100 2.162539 3.445813 17 H 4.870202 4.642917 3.463863 2.146849 2.698964 18 H 4.053776 2.710933 2.150958 3.452390 4.633600 19 H 4.614351 3.457901 2.169937 2.778786 4.218296 6 7 8 9 10 6 C 0.000000 7 H 2.180867 0.000000 8 H 3.433310 2.495509 0.000000 9 H 2.134533 4.306864 5.003188 0.000000 10 H 1.090113 2.463597 4.305262 2.491027 0.000000 11 C 4.214421 4.590154 2.658897 4.634346 5.303145 12 C 3.696434 5.315897 4.643413 2.664229 4.593157 13 S 4.667336 5.857851 4.879484 4.091948 5.550972 14 O 4.435864 5.728913 5.301561 3.824009 5.116303 15 O 4.867627 5.574647 4.038491 4.822453 5.871117 16 H 4.604397 6.013996 4.934303 3.705785 5.557818 17 H 4.045025 5.929533 5.588940 2.443849 4.762388 18 H 4.862460 4.776361 2.462546 5.577772 5.925254 19 H 4.923917 5.570205 3.720823 4.921791 6.007164 11 12 13 14 15 11 C 0.000000 12 C 2.885714 0.000000 13 S 3.115364 2.325847 0.000000 14 O 4.155246 3.032102 1.425885 0.000000 15 O 2.102331 2.870347 1.451849 2.613073 0.000000 16 H 2.694814 1.083732 2.545587 3.624522 2.775204 17 H 3.966985 1.082709 2.796382 3.172532 3.705809 18 H 1.083269 3.951529 3.810269 4.808636 2.528641 19 H 1.084546 2.682040 3.051002 4.317451 2.159894 16 17 18 19 16 H 0.000000 17 H 1.801009 0.000000 18 H 3.719812 5.028411 0.000000 19 H 2.098160 3.713306 1.811474 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778284 0.149594 -0.767112 2 6 0 -1.935204 1.173922 -0.498480 3 6 0 -0.762379 0.998472 0.352552 4 6 0 -0.489745 -0.335364 0.880800 5 6 0 -1.428321 -1.401768 0.541480 6 6 0 -2.515898 -1.170442 -0.231219 7 1 0 -3.661127 0.280021 -1.389143 8 1 0 -2.108827 2.172124 -0.901416 9 1 0 -1.215824 -2.393726 0.939086 10 1 0 -3.220222 -1.965463 -0.476610 11 6 0 0.129899 2.021574 0.525179 12 6 0 0.678342 -0.621211 1.546083 13 16 0 2.065290 -0.279745 -0.289494 14 8 0 1.816626 -1.381864 -1.159349 15 8 0 1.767124 1.132216 -0.448645 16 1 0 1.245183 0.128566 2.085526 17 1 0 0.909664 -1.627838 1.870812 18 1 0 0.059210 2.949235 -0.029726 19 1 0 0.886850 2.041514 1.301624 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575066 0.8108259 0.6889827 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0691454482 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: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\TS_endo_pm6_xs3015_ex1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000716 -0.000112 -0.000567 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825469290E-02 A.U. after 13 cycles NFock= 12 Conv=0.80D-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 0.000003396 -0.000010838 -0.000000462 2 6 -0.000010034 0.000003860 -0.000011333 3 6 0.000039401 -0.000030009 -0.000004670 4 6 0.000012926 0.000005929 0.000018523 5 6 -0.000007381 0.000000997 -0.000003562 6 6 0.000004349 0.000006952 0.000004944 7 1 -0.000000489 -0.000000136 0.000000062 8 1 0.000000173 -0.000000162 -0.000000244 9 1 0.000000231 0.000000311 -0.000000517 10 1 -0.000000054 0.000000130 -0.000000092 11 6 -0.000073019 0.000001559 0.000027953 12 6 -0.000021689 0.000011949 0.000007299 13 16 0.000009798 -0.000044322 -0.000020392 14 8 0.000000250 0.000001728 -0.000002847 15 8 0.000015786 0.000044144 -0.000010388 16 1 0.000002723 -0.000003331 0.000001452 17 1 -0.000001114 0.000002981 0.000005570 18 1 0.000018445 0.000009881 -0.000002128 19 1 0.000006302 -0.000001625 -0.000009169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073019 RMS 0.000016628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000057003 RMS 0.000015850 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07116 0.00192 0.00780 0.00857 0.01103 Eigenvalues --- 0.01293 0.01696 0.01866 0.02220 0.02280 Eigenvalues --- 0.02448 0.02696 0.02793 0.03038 0.03178 Eigenvalues --- 0.03596 0.06250 0.07797 0.07913 0.08542 Eigenvalues --- 0.09540 0.10294 0.10801 0.10942 0.11156 Eigenvalues --- 0.11259 0.13772 0.14832 0.15002 0.16488 Eigenvalues --- 0.19263 0.22317 0.24673 0.26261 0.26362 Eigenvalues --- 0.26801 0.27162 0.27487 0.27998 0.28064 Eigenvalues --- 0.29588 0.40523 0.41516 0.43173 0.45983 Eigenvalues --- 0.49295 0.58341 0.63868 0.66650 0.70561 Eigenvalues --- 0.82941 Eigenvectors required to have negative eigenvalues: R13 D27 D19 D22 D29 1 -0.64617 0.26662 -0.24005 -0.23806 0.20646 R19 A29 A22 D30 R20 1 0.19449 -0.17525 0.16450 -0.16113 -0.15623 RFO step: Lambda0=9.607745789D-08 Lambda=-8.97674208D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058387 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55791 0.00001 0.00000 -0.00002 -0.00002 2.55789 R2 2.73751 0.00000 0.00000 0.00003 0.00003 2.73754 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75833 -0.00001 0.00000 0.00003 0.00003 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75958 -0.00003 0.00000 0.00008 0.00008 2.75966 R7 2.58602 0.00003 0.00000 -0.00007 -0.00007 2.58595 R8 2.76009 -0.00001 0.00000 0.00003 0.00003 2.76011 R9 2.59708 0.00001 0.00000 -0.00008 -0.00008 2.59699 R10 2.55875 0.00001 0.00000 -0.00002 -0.00002 2.55873 R11 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R13 3.97283 -0.00003 0.00000 0.00163 0.00163 3.97446 R14 2.04708 0.00001 0.00000 0.00001 0.00001 2.04710 R15 2.04949 0.00000 0.00000 -0.00001 -0.00001 2.04948 R16 2.04796 0.00000 0.00000 -0.00002 -0.00002 2.04794 R17 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04601 R18 2.69453 0.00000 0.00000 -0.00003 -0.00003 2.69451 R19 2.74360 0.00004 0.00000 -0.00006 -0.00006 2.74354 R20 4.08161 -0.00001 0.00000 -0.00001 -0.00001 4.08160 A1 2.09826 0.00000 0.00000 0.00001 0.00001 2.09828 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05758 0.00000 0.00000 -0.00002 -0.00002 2.05756 A4 2.12376 -0.00001 0.00000 0.00001 0.00001 2.12377 A5 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A6 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A7 2.06089 0.00001 0.00000 -0.00002 -0.00002 2.06087 A8 2.10318 0.00003 0.00000 0.00003 0.00003 2.10321 A9 2.11241 -0.00004 0.00000 0.00001 0.00001 2.11241 A10 2.05204 0.00001 0.00000 0.00000 0.00000 2.05205 A11 2.12207 -0.00003 0.00000 0.00001 0.00001 2.12208 A12 2.10224 0.00002 0.00000 0.00001 0.00001 2.10225 A13 2.12233 -0.00001 0.00000 0.00000 0.00000 2.12232 A14 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A15 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A16 2.10862 0.00000 0.00000 0.00001 0.00001 2.10863 A17 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A18 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A19 1.70427 -0.00006 0.00000 -0.00008 -0.00008 1.70418 A20 2.13302 0.00000 0.00000 -0.00007 -0.00007 2.13295 A21 2.16414 0.00000 0.00000 0.00001 0.00001 2.16415 A22 1.74752 0.00006 0.00000 0.00095 0.00095 1.74847 A23 1.97853 0.00000 0.00000 0.00004 0.00004 1.97857 A24 2.14316 0.00000 0.00000 0.00004 0.00004 2.14320 A25 2.11783 0.00000 0.00000 0.00004 0.00004 2.11787 A26 1.96296 0.00000 0.00000 0.00002 0.00002 1.96299 A27 2.27708 0.00000 0.00000 0.00008 0.00008 2.27716 A28 2.11831 -0.00004 0.00000 -0.00024 -0.00024 2.11807 A29 1.98700 -0.00003 0.00000 -0.00025 -0.00025 1.98675 D1 -0.02341 0.00000 0.00000 0.00002 0.00002 -0.02338 D2 3.12941 0.00000 0.00000 -0.00004 -0.00004 3.12937 D3 3.12587 0.00000 0.00000 0.00003 0.00003 3.12591 D4 -0.00450 0.00000 0.00000 -0.00003 -0.00003 -0.00452 D5 -0.00165 0.00000 0.00000 0.00017 0.00017 -0.00149 D6 -3.13803 0.00000 0.00000 0.00018 0.00018 -3.13786 D7 3.13256 0.00000 0.00000 0.00016 0.00016 3.13271 D8 -0.00382 0.00000 0.00000 0.00016 0.00016 -0.00366 D9 0.03442 0.00001 0.00000 -0.00039 -0.00039 0.03403 D10 3.05308 0.00000 0.00000 -0.00023 -0.00023 3.05285 D11 -3.11793 0.00000 0.00000 -0.00033 -0.00033 -3.11826 D12 -0.09927 -0.00001 0.00000 -0.00017 -0.00017 -0.09944 D13 -0.02078 -0.00001 0.00000 0.00056 0.00056 -0.02022 D14 2.99595 -0.00001 0.00000 0.00076 0.00076 2.99671 D15 -3.03876 0.00000 0.00000 0.00039 0.00039 -3.03837 D16 -0.02204 -0.00001 0.00000 0.00060 0.00060 -0.02144 D17 -1.97899 -0.00003 0.00000 -0.00050 -0.00050 -1.97949 D18 -0.10952 0.00000 0.00000 0.00058 0.00058 -0.10894 D19 2.89194 -0.00001 0.00000 0.00043 0.00043 2.89237 D20 1.03601 -0.00004 0.00000 -0.00034 -0.00034 1.03567 D21 2.90548 -0.00001 0.00000 0.00074 0.00074 2.90622 D22 -0.37624 -0.00002 0.00000 0.00059 0.00059 -0.37565 D23 -0.00284 0.00000 0.00000 -0.00039 -0.00039 -0.00323 D24 3.14020 0.00000 0.00000 -0.00040 -0.00040 3.13980 D25 -3.02105 0.00001 0.00000 -0.00059 -0.00059 -3.02164 D26 0.12199 0.00001 0.00000 -0.00060 -0.00060 0.12139 D27 0.47167 0.00000 0.00000 -0.00060 -0.00060 0.47107 D28 -3.06038 0.00001 0.00000 -0.00025 -0.00025 -3.06063 D29 -2.79834 0.00000 0.00000 -0.00039 -0.00039 -2.79873 D30 -0.04720 0.00000 0.00000 -0.00004 -0.00004 -0.04724 D31 0.01473 0.00000 0.00000 0.00003 0.00003 0.01476 D32 -3.13227 0.00000 0.00000 0.00002 0.00002 -3.13226 D33 -3.12836 0.00000 0.00000 0.00004 0.00004 -3.12832 D34 0.00782 0.00000 0.00000 0.00003 0.00003 0.00784 D35 -0.69743 0.00000 0.00000 -0.00018 -0.00018 -0.69761 D36 -2.87515 0.00000 0.00000 -0.00036 -0.00036 -2.87551 D37 1.78156 0.00000 0.00000 0.00030 0.00030 1.78185 D38 2.34459 0.00000 0.00000 0.00012 0.00012 2.34471 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001858 0.001800 NO RMS Displacement 0.000584 0.001200 YES Predicted change in Energy= 3.155167D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.763409 0.231242 0.785358 2 6 0 1.895293 1.225077 0.483967 3 6 0 0.737659 0.997385 -0.375475 4 6 0 0.508644 -0.355231 -0.876070 5 6 0 1.472461 -1.386874 -0.501782 6 6 0 2.544084 -1.107541 0.277302 7 1 0 3.635049 0.400571 1.413784 8 1 0 2.036382 2.236685 0.865614 9 1 0 1.292250 -2.393231 -0.878610 10 1 0 3.267318 -1.876674 0.548803 11 6 0 -0.180842 1.990677 -0.581200 12 6 0 -0.642836 -0.688738 -1.547994 13 16 0 -2.060725 -0.346266 0.263621 14 8 0 -1.791634 -1.421468 1.160638 15 8 0 -1.804454 1.076746 0.394520 16 1 0 -1.224027 0.032500 -2.110568 17 1 0 -0.842047 -1.708498 -1.852380 18 1 0 -0.142156 2.932481 -0.047350 19 1 0 -0.929337 1.971471 -1.365810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353576 0.000000 3 C 2.457269 1.459658 0.000000 4 C 2.861513 2.503971 1.460347 0.000000 5 C 2.437535 2.823611 2.498115 1.460590 0.000000 6 C 1.448642 2.429969 2.849562 2.457489 1.354021 7 H 1.087818 2.138018 3.457240 3.948300 3.397225 8 H 2.134668 1.090372 2.182395 3.476417 3.913816 9 H 3.438162 3.913111 3.472318 2.183458 1.089601 10 H 2.180182 3.392273 3.938741 3.457648 2.136620 11 C 3.692114 2.455822 1.368428 2.462849 3.761326 12 C 4.230059 3.772751 2.474586 1.374269 2.460983 13 S 4.886512 4.262365 3.169352 2.810807 3.761930 14 O 4.860114 4.588629 3.822017 3.252125 3.663216 15 O 4.661867 3.703799 2.657353 3.002562 4.196541 16 H 4.932092 4.228949 2.791014 2.162515 3.445848 17 H 4.870274 4.642996 3.463888 2.146830 2.698983 18 H 4.053690 2.710853 2.150892 3.452444 4.633609 19 H 4.614357 3.457935 2.169904 2.778701 4.218254 6 7 8 9 10 6 C 0.000000 7 H 2.180871 0.000000 8 H 3.433325 2.495504 0.000000 9 H 2.134531 4.306868 5.003216 0.000000 10 H 1.090113 2.463587 4.305264 2.491031 0.000000 11 C 4.214404 4.590144 2.658923 4.634340 5.303123 12 C 3.696425 5.315922 4.643469 2.664194 4.593153 13 S 4.667333 5.858540 4.880606 4.091113 5.550813 14 O 4.435908 5.729992 5.303096 3.822721 5.116107 15 O 4.867713 5.575330 4.039728 4.821948 5.871062 16 H 4.604376 6.013913 4.934202 3.705880 5.557822 17 H 4.045068 5.929620 5.589035 2.443832 4.762441 18 H 4.862413 4.776271 2.462450 5.577789 5.925191 19 H 4.923899 5.570233 3.720898 4.921732 6.007152 11 12 13 14 15 11 C 0.000000 12 C 2.885722 0.000000 13 S 3.115925 2.325865 0.000000 14 O 4.155886 3.032049 1.425871 0.000000 15 O 2.103192 2.870479 1.451817 2.613078 0.000000 16 H 2.694746 1.083723 2.545643 3.624498 2.775393 17 H 3.966987 1.082704 2.796124 3.172125 3.705721 18 H 1.083276 3.951688 3.811534 4.810082 2.530264 19 H 1.084540 2.681787 3.050736 4.317236 2.159889 16 17 18 19 16 H 0.000000 17 H 1.801012 0.000000 18 H 3.719839 5.028585 0.000000 19 H 2.097883 3.713023 1.811500 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778710 0.148798 -0.766798 2 6 0 -1.936085 1.173527 -0.498315 3 6 0 -0.762852 0.998585 0.352286 4 6 0 -0.489609 -0.335125 0.880651 5 6 0 -1.427623 -1.402027 0.541285 6 6 0 -2.515464 -1.171191 -0.231173 7 1 0 -3.661826 0.278839 -1.388525 8 1 0 -2.110347 2.171684 -0.901087 9 1 0 -1.214461 -2.393938 0.938657 10 1 0 -3.219374 -1.966571 -0.476586 11 6 0 0.129077 2.022002 0.524551 12 6 0 0.678402 -0.620295 1.546266 13 16 0 2.065524 -0.279470 -0.289321 14 8 0 1.817299 -1.382210 -1.158493 15 8 0 1.767162 1.132313 -0.449384 16 1 0 1.244969 0.129883 2.085425 17 1 0 0.910129 -1.626726 1.871298 18 1 0 0.057463 2.949808 -0.030006 19 1 0 0.886558 2.042080 1.300468 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575231 0.8107566 0.6888501 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0615534570 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: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\TS_endo_pm6_xs3015_ex1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000149 0.000001 -0.000130 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824652552E-02 A.U. after 12 cycles NFock= 11 Conv=0.80D-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 -0.000000227 0.000001183 -0.000000225 2 6 0.000000763 -0.000000131 0.000001866 3 6 -0.000001486 0.000001435 -0.000007728 4 6 0.000002012 -0.000001168 0.000004975 5 6 0.000000198 0.000000064 0.000000293 6 6 -0.000000892 -0.000001004 0.000000796 7 1 -0.000000080 -0.000000147 0.000000260 8 1 0.000000000 0.000000126 -0.000000276 9 1 0.000001046 0.000000353 -0.000001818 10 1 0.000000215 0.000000127 -0.000000223 11 6 0.000014305 0.000007270 -0.000009931 12 6 0.000002830 -0.000002143 -0.000007457 13 16 -0.000007457 0.000006685 0.000011978 14 8 -0.000000030 -0.000001274 0.000001719 15 8 -0.000005560 -0.000007213 -0.000002768 16 1 0.000000525 0.000001458 -0.000001935 17 1 -0.000000065 -0.000002297 0.000000511 18 1 -0.000004842 -0.000004271 0.000007349 19 1 -0.000001254 0.000000946 0.000002615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014305 RMS 0.000004161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030021 RMS 0.000006806 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08093 0.00546 0.00742 0.00857 0.01097 Eigenvalues --- 0.01433 0.01705 0.01874 0.02243 0.02281 Eigenvalues --- 0.02483 0.02712 0.02879 0.03039 0.03213 Eigenvalues --- 0.03583 0.06279 0.07801 0.07936 0.08544 Eigenvalues --- 0.09542 0.10295 0.10801 0.10942 0.11157 Eigenvalues --- 0.11259 0.13776 0.14832 0.15005 0.16488 Eigenvalues --- 0.19262 0.22480 0.24739 0.26261 0.26362 Eigenvalues --- 0.26803 0.27163 0.27487 0.28006 0.28064 Eigenvalues --- 0.29613 0.40527 0.41524 0.43194 0.45986 Eigenvalues --- 0.49309 0.58411 0.63868 0.66649 0.70565 Eigenvalues --- 0.83097 Eigenvectors required to have negative eigenvalues: R13 D27 D22 D19 D29 1 0.66857 -0.26571 0.24907 0.24285 -0.20249 R19 A29 R9 D30 R20 1 -0.19631 0.16530 -0.15230 0.14674 0.14515 RFO step: Lambda0=1.137911299D-08 Lambda=-2.39951836D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025141 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55789 0.00000 0.00000 0.00001 0.00001 2.55790 R2 2.73754 0.00000 0.00000 -0.00001 -0.00001 2.73752 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75835 0.00000 0.00000 -0.00001 -0.00001 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75966 0.00001 0.00000 -0.00004 -0.00004 2.75962 R7 2.58595 0.00000 0.00000 0.00005 0.00005 2.58600 R8 2.76011 0.00000 0.00000 -0.00001 -0.00001 2.76010 R9 2.59699 0.00000 0.00000 0.00003 0.00003 2.59703 R10 2.55873 0.00000 0.00000 0.00001 0.00001 2.55874 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R13 3.97446 0.00001 0.00000 -0.00052 -0.00052 3.97394 R14 2.04710 0.00000 0.00000 0.00001 0.00001 2.04710 R15 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R16 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R17 2.04601 0.00000 0.00000 0.00000 0.00000 2.04602 R18 2.69451 0.00000 0.00000 0.00001 0.00001 2.69451 R19 2.74354 -0.00001 0.00000 0.00003 0.00003 2.74357 R20 4.08160 0.00000 0.00000 -0.00008 -0.00008 4.08152 A1 2.09828 0.00000 0.00000 -0.00001 -0.00001 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05756 0.00000 0.00000 0.00001 0.00001 2.05757 A4 2.12377 0.00000 0.00000 0.00001 0.00001 2.12377 A5 2.11796 0.00000 0.00000 -0.00001 -0.00001 2.11795 A6 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A7 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A8 2.10321 -0.00001 0.00000 -0.00005 -0.00005 2.10316 A9 2.11241 0.00002 0.00000 0.00003 0.00003 2.11245 A10 2.05205 0.00000 0.00000 0.00001 0.00001 2.05205 A11 2.12208 0.00001 0.00000 0.00000 0.00000 2.12208 A12 2.10225 -0.00001 0.00000 -0.00001 -0.00001 2.10224 A13 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A14 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A15 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A16 2.10863 0.00000 0.00000 -0.00001 -0.00001 2.10862 A17 2.05359 0.00000 0.00000 0.00001 0.00001 2.05359 A18 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A19 1.70418 0.00003 0.00000 0.00011 0.00011 1.70429 A20 2.13295 0.00000 0.00000 -0.00004 -0.00004 2.13291 A21 2.16415 0.00000 0.00000 0.00001 0.00001 2.16416 A22 1.74847 -0.00003 0.00000 -0.00041 -0.00041 1.74806 A23 1.97857 0.00000 0.00000 0.00004 0.00004 1.97861 A24 2.14320 0.00000 0.00000 -0.00002 -0.00002 2.14318 A25 2.11787 0.00000 0.00000 -0.00002 -0.00002 2.11785 A26 1.96299 0.00000 0.00000 0.00003 0.00003 1.96301 A27 2.27716 0.00000 0.00000 -0.00003 -0.00003 2.27713 A28 2.11807 0.00002 0.00000 0.00015 0.00015 2.11822 A29 1.98675 0.00002 0.00000 0.00030 0.00030 1.98705 D1 -0.02338 0.00000 0.00000 0.00004 0.00004 -0.02335 D2 3.12937 0.00000 0.00000 0.00007 0.00007 3.12944 D3 3.12591 0.00000 0.00000 0.00001 0.00001 3.12592 D4 -0.00452 0.00000 0.00000 0.00004 0.00004 -0.00448 D5 -0.00149 0.00000 0.00000 -0.00007 -0.00007 -0.00156 D6 -3.13786 0.00000 0.00000 -0.00011 -0.00011 -3.13797 D7 3.13271 0.00000 0.00000 -0.00005 -0.00005 3.13266 D8 -0.00366 0.00000 0.00000 -0.00009 -0.00009 -0.00375 D9 0.03403 0.00000 0.00000 0.00013 0.00013 0.03415 D10 3.05285 0.00000 0.00000 -0.00003 -0.00003 3.05283 D11 -3.11826 0.00000 0.00000 0.00010 0.00010 -3.11816 D12 -0.09944 0.00000 0.00000 -0.00005 -0.00005 -0.09949 D13 -0.02022 0.00000 0.00000 -0.00025 -0.00025 -0.02047 D14 2.99671 0.00001 0.00000 -0.00028 -0.00028 2.99643 D15 -3.03837 0.00000 0.00000 -0.00009 -0.00009 -3.03845 D16 -0.02144 0.00000 0.00000 -0.00012 -0.00012 -0.02156 D17 -1.97949 0.00001 0.00000 0.00009 0.00009 -1.97940 D18 -0.10894 0.00000 0.00000 -0.00035 -0.00035 -0.10929 D19 2.89237 0.00000 0.00000 -0.00021 -0.00021 2.89216 D20 1.03567 0.00002 0.00000 -0.00007 -0.00007 1.03560 D21 2.90622 0.00000 0.00000 -0.00050 -0.00050 2.90572 D22 -0.37565 0.00000 0.00000 -0.00037 -0.00037 -0.37602 D23 -0.00323 0.00000 0.00000 0.00022 0.00022 -0.00301 D24 3.13980 0.00000 0.00000 0.00026 0.00026 3.14006 D25 -3.02164 0.00000 0.00000 0.00025 0.00025 -3.02139 D26 0.12139 0.00000 0.00000 0.00029 0.00029 0.12168 D27 0.47107 0.00000 0.00000 0.00020 0.00020 0.47127 D28 -3.06063 0.00000 0.00000 0.00014 0.00014 -3.06048 D29 -2.79873 0.00000 0.00000 0.00017 0.00017 -2.79856 D30 -0.04724 0.00000 0.00000 0.00011 0.00011 -0.04713 D31 0.01476 0.00000 0.00000 -0.00006 -0.00006 0.01470 D32 -3.13226 0.00000 0.00000 -0.00002 -0.00002 -3.13228 D33 -3.12832 0.00000 0.00000 -0.00010 -0.00010 -3.12843 D34 0.00784 0.00000 0.00000 -0.00007 -0.00007 0.00778 D35 -0.69761 0.00000 0.00000 0.00039 0.00039 -0.69722 D36 -2.87551 0.00000 0.00000 0.00052 0.00052 -2.87499 D37 1.78185 0.00000 0.00000 -0.00036 -0.00036 1.78149 D38 2.34471 0.00000 0.00000 -0.00021 -0.00021 2.34450 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000846 0.001800 YES RMS Displacement 0.000251 0.001200 YES Predicted change in Energy=-6.308027D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4597 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3684 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,12) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0901 -DE/DX = 0.0 ! ! R13 R(11,15) 2.1032 -DE/DX = 0.0 ! ! R14 R(11,18) 1.0833 -DE/DX = 0.0 ! ! R15 R(11,19) 1.0845 -DE/DX = 0.0 ! ! R16 R(12,16) 1.0837 -DE/DX = 0.0 ! ! R17 R(12,17) 1.0827 -DE/DX = 0.0 ! ! R18 R(13,14) 1.4259 -DE/DX = 0.0 ! ! R19 R(13,15) 1.4518 -DE/DX = 0.0 ! ! R20 R(15,19) 2.1599 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2223 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.8865 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.8898 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6828 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3503 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.964 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0791 -DE/DX = 0.0 ! ! A8 A(2,3,11) 120.5052 -DE/DX = 0.0 ! ! A9 A(4,3,11) 121.0324 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5736 -DE/DX = 0.0 ! ! A11 A(3,4,12) 121.586 -DE/DX = 0.0 ! ! A12 A(5,4,12) 120.4502 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6002 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.0388 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3609 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8153 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.6619 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.5221 -DE/DX = 0.0 ! ! A19 A(3,11,15) 97.6425 -DE/DX = 0.0 ! ! A20 A(3,11,18) 122.2091 -DE/DX = 0.0 ! ! A21 A(3,11,19) 123.9965 -DE/DX = 0.0 ! ! A22 A(15,11,18) 100.1797 -DE/DX = 0.0 ! ! A23 A(18,11,19) 113.3637 -DE/DX = 0.0 ! ! A24 A(4,12,16) 122.7963 -DE/DX = 0.0 ! ! A25 A(4,12,17) 121.3452 -DE/DX = 0.0 ! ! A26 A(16,12,17) 112.4708 -DE/DX = 0.0 ! ! A27 A(14,13,15) 130.4717 -DE/DX = 0.0 ! ! A28 A(11,15,13) 121.3565 -DE/DX = 0.0 ! ! A29 A(13,15,19) 113.8324 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.3397 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.2999 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.1013 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.2591 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0853 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.786 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.4911 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.2097 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9496 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 174.9155 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -178.6633 -DE/DX = 0.0 ! ! D12 D(8,2,3,11) -5.6974 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1585 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) 171.6986 -DE/DX = 0.0 ! ! D15 D(11,3,4,5) -174.0855 -DE/DX = 0.0 ! ! D16 D(11,3,4,12) -1.2284 -DE/DX = 0.0 ! ! D17 D(2,3,11,15) -113.4165 -DE/DX = 0.0 ! ! D18 D(2,3,11,18) -6.242 -DE/DX = 0.0 ! ! D19 D(2,3,11,19) 165.7208 -DE/DX = 0.0 ! ! D20 D(4,3,11,15) 59.3396 -DE/DX = 0.0 ! ! D21 D(4,3,11,18) 166.5141 -DE/DX = 0.0 ! ! D22 D(4,3,11,19) -21.5231 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.185 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.897 -DE/DX = 0.0 ! ! D25 D(12,4,5,6) -173.1272 -DE/DX = 0.0 ! ! D26 D(12,4,5,9) 6.9549 -DE/DX = 0.0 ! ! D27 D(3,4,12,16) 26.9902 -DE/DX = 0.0 ! ! D28 D(3,4,12,17) -175.3609 -DE/DX = 0.0 ! ! D29 D(5,4,12,16) -160.3555 -DE/DX = 0.0 ! ! D30 D(5,4,12,17) -2.7067 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.8459 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -179.465 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -179.2398 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.4494 -DE/DX = 0.0 ! ! D35 D(3,11,15,13) -39.9704 -DE/DX = 0.0 ! ! D36 D(18,11,15,13) -164.7543 -DE/DX = 0.0 ! ! D37 D(14,13,15,11) 102.0926 -DE/DX = 0.0 ! ! D38 D(14,13,15,19) 134.3417 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.763409 0.231242 0.785358 2 6 0 1.895293 1.225077 0.483967 3 6 0 0.737659 0.997385 -0.375475 4 6 0 0.508644 -0.355231 -0.876070 5 6 0 1.472461 -1.386874 -0.501782 6 6 0 2.544084 -1.107541 0.277302 7 1 0 3.635049 0.400571 1.413784 8 1 0 2.036382 2.236685 0.865614 9 1 0 1.292250 -2.393231 -0.878610 10 1 0 3.267318 -1.876674 0.548803 11 6 0 -0.180842 1.990677 -0.581200 12 6 0 -0.642836 -0.688738 -1.547994 13 16 0 -2.060725 -0.346266 0.263621 14 8 0 -1.791634 -1.421468 1.160638 15 8 0 -1.804454 1.076746 0.394520 16 1 0 -1.224027 0.032500 -2.110568 17 1 0 -0.842047 -1.708498 -1.852380 18 1 0 -0.142156 2.932481 -0.047350 19 1 0 -0.929337 1.971471 -1.365810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353576 0.000000 3 C 2.457269 1.459658 0.000000 4 C 2.861513 2.503971 1.460347 0.000000 5 C 2.437535 2.823611 2.498115 1.460590 0.000000 6 C 1.448642 2.429969 2.849562 2.457489 1.354021 7 H 1.087818 2.138018 3.457240 3.948300 3.397225 8 H 2.134668 1.090372 2.182395 3.476417 3.913816 9 H 3.438162 3.913111 3.472318 2.183458 1.089601 10 H 2.180182 3.392273 3.938741 3.457648 2.136620 11 C 3.692114 2.455822 1.368428 2.462849 3.761326 12 C 4.230059 3.772751 2.474586 1.374269 2.460983 13 S 4.886512 4.262365 3.169352 2.810807 3.761930 14 O 4.860114 4.588629 3.822017 3.252125 3.663216 15 O 4.661867 3.703799 2.657353 3.002562 4.196541 16 H 4.932092 4.228949 2.791014 2.162515 3.445848 17 H 4.870274 4.642996 3.463888 2.146830 2.698983 18 H 4.053690 2.710853 2.150892 3.452444 4.633609 19 H 4.614357 3.457935 2.169904 2.778701 4.218254 6 7 8 9 10 6 C 0.000000 7 H 2.180871 0.000000 8 H 3.433325 2.495504 0.000000 9 H 2.134531 4.306868 5.003216 0.000000 10 H 1.090113 2.463587 4.305264 2.491031 0.000000 11 C 4.214404 4.590144 2.658923 4.634340 5.303123 12 C 3.696425 5.315922 4.643469 2.664194 4.593153 13 S 4.667333 5.858540 4.880606 4.091113 5.550813 14 O 4.435908 5.729992 5.303096 3.822721 5.116107 15 O 4.867713 5.575330 4.039728 4.821948 5.871062 16 H 4.604376 6.013913 4.934202 3.705880 5.557822 17 H 4.045068 5.929620 5.589035 2.443832 4.762441 18 H 4.862413 4.776271 2.462450 5.577789 5.925191 19 H 4.923899 5.570233 3.720898 4.921732 6.007152 11 12 13 14 15 11 C 0.000000 12 C 2.885722 0.000000 13 S 3.115925 2.325865 0.000000 14 O 4.155886 3.032049 1.425871 0.000000 15 O 2.103192 2.870479 1.451817 2.613078 0.000000 16 H 2.694746 1.083723 2.545643 3.624498 2.775393 17 H 3.966987 1.082704 2.796124 3.172125 3.705721 18 H 1.083276 3.951688 3.811534 4.810082 2.530264 19 H 1.084540 2.681787 3.050736 4.317236 2.159889 16 17 18 19 16 H 0.000000 17 H 1.801012 0.000000 18 H 3.719839 5.028585 0.000000 19 H 2.097883 3.713023 1.811500 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778710 0.148798 -0.766798 2 6 0 -1.936085 1.173527 -0.498315 3 6 0 -0.762852 0.998585 0.352286 4 6 0 -0.489609 -0.335125 0.880651 5 6 0 -1.427623 -1.402027 0.541285 6 6 0 -2.515464 -1.171191 -0.231173 7 1 0 -3.661826 0.278839 -1.388525 8 1 0 -2.110347 2.171684 -0.901087 9 1 0 -1.214461 -2.393938 0.938657 10 1 0 -3.219374 -1.966571 -0.476586 11 6 0 0.129077 2.022002 0.524551 12 6 0 0.678402 -0.620295 1.546266 13 16 0 2.065524 -0.279470 -0.289321 14 8 0 1.817299 -1.382210 -1.158493 15 8 0 1.767162 1.132313 -0.449384 16 1 0 1.244969 0.129883 2.085425 17 1 0 0.910129 -1.626726 1.871298 18 1 0 0.057463 2.949808 -0.030006 19 1 0 0.886558 2.042080 1.300468 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575231 0.8107566 0.6888501 ********************************************************************** 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 -- -1.16687 -1.09743 -1.08154 -1.01591 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74638 -0.71336 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56409 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47867 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39987 -0.37829 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03548 -0.00813 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22675 0.23312 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30521 0.33599 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01591 -0.98977 1 1 C 1S 0.01505 0.27695 -0.16397 0.36628 0.17669 2 1PX 0.00851 0.09261 -0.04628 0.03904 0.04927 3 1PY -0.00031 -0.00293 0.00635 -0.04768 0.13500 4 1PZ 0.00494 0.06167 -0.03268 0.03946 -0.00471 5 2 C 1S 0.02354 0.30726 -0.15141 0.14494 0.38239 6 1PX 0.01037 0.03230 0.00478 -0.13179 0.03107 7 1PY -0.00767 -0.09034 0.05327 -0.10977 0.01350 8 1PZ 0.00674 0.04646 -0.01383 -0.05436 0.01746 9 3 C 1S 0.06817 0.38384 -0.10964 -0.27885 0.29214 10 1PX 0.02353 -0.01062 0.04869 -0.16612 -0.03751 11 1PY -0.01771 -0.05940 0.03622 -0.04586 0.19154 12 1PZ 0.00483 -0.00584 0.01387 -0.08310 -0.08852 13 4 C 1S 0.09725 0.38049 -0.12672 -0.27201 -0.30991 14 1PX 0.03425 -0.03686 0.04712 -0.15042 -0.04024 15 1PY 0.00677 0.03570 0.01152 -0.08261 0.18564 16 1PZ -0.00917 -0.04392 0.02568 -0.06014 -0.06058 17 5 C 1S 0.03680 0.30301 -0.16226 0.14998 -0.36710 18 1PX 0.01454 -0.00726 0.01904 -0.15423 -0.03999 19 1PY 0.01571 0.10460 -0.04554 -0.00653 -0.01963 20 1PZ 0.00064 -0.03299 0.02462 -0.09603 -0.01960 21 6 C 1S 0.01745 0.28021 -0.16930 0.37491 -0.15804 22 1PX 0.00948 0.07614 -0.03871 0.01534 -0.08771 23 1PY 0.00541 0.07249 -0.03900 0.06650 0.07887 24 1PZ 0.00376 0.03008 -0.01485 -0.00704 -0.07868 25 7 H 1S 0.00299 0.07873 -0.04973 0.13847 0.07085 26 8 H 1S 0.00664 0.09597 -0.04538 0.03484 0.17744 27 9 H 1S 0.01327 0.09189 -0.05031 0.03752 -0.16770 28 10 H 1S 0.00366 0.08045 -0.05198 0.14333 -0.06414 29 11 C 1S 0.04406 0.20568 -0.00360 -0.33841 0.31402 30 1PX 0.00053 -0.05322 0.03961 0.04408 -0.08911 31 1PY -0.02947 -0.08544 0.00445 0.08566 -0.03172 32 1PZ -0.00117 -0.00995 0.00107 -0.01456 -0.04006 33 12 C 1S 0.09887 0.18264 -0.02665 -0.30874 -0.30683 34 1PX 0.00115 -0.08345 0.03497 0.07197 0.09601 35 1PY 0.01570 0.03644 0.01518 -0.05433 0.02755 36 1PZ -0.04586 -0.04855 0.01270 0.04142 0.04128 37 13 S 1S 0.62512 -0.05902 0.05842 0.03921 -0.00586 38 1PX -0.12196 -0.02341 -0.01405 0.03444 0.01738 39 1PY 0.01073 0.16720 0.42127 0.08141 -0.00055 40 1PZ -0.18347 0.09974 0.09824 -0.05427 -0.04740 41 1D 0 -0.02560 -0.00851 -0.03370 -0.01124 -0.00119 42 1D+1 0.01120 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0.05058 0.14544 0.10888 -0.12682 24 1PZ 0.09580 -0.12548 -0.13062 -0.02698 0.00518 25 7 H 1S -0.12728 0.19352 0.05823 0.12452 -0.15391 26 8 H 1S -0.12568 -0.06557 -0.24987 -0.04248 0.05752 27 9 H 1S 0.11608 -0.07446 -0.25268 0.02466 -0.06668 28 10 H 1S 0.15051 0.18172 0.05569 -0.11080 0.16353 29 11 C 1S 0.36727 0.27448 -0.15001 0.12087 -0.20910 30 1PX -0.01729 0.09131 -0.02562 0.14431 -0.10421 31 1PY -0.00274 0.05761 -0.17512 0.07437 -0.11821 32 1PZ -0.00293 0.05002 0.04924 0.02348 -0.07157 33 12 C 1S -0.33202 0.31786 -0.16511 -0.09023 0.23976 34 1PX 0.02959 0.09551 -0.07819 -0.16669 0.10615 35 1PY 0.00328 0.02340 0.14301 -0.01681 0.00503 36 1PZ 0.01045 0.05888 -0.08028 -0.02334 0.13813 37 13 S 1S -0.04022 0.03299 -0.00703 -0.41632 -0.31016 38 1PX 0.01675 -0.03052 -0.00520 -0.01562 -0.02092 39 1PY 0.00275 -0.03431 0.01491 -0.00276 -0.00062 40 1PZ -0.05381 0.07898 -0.02600 -0.08777 -0.00341 41 1D 0 -0.00180 0.00709 -0.00204 -0.00191 0.00133 42 1D+1 0.00519 -0.00551 0.00104 0.00489 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0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.848857 Mulliken charges: 1 1 C -0.209030 2 C -0.079308 3 C -0.141818 4 C 0.191521 5 C -0.243000 6 C -0.058312 7 H 0.153602 8 H 0.143524 9 H 0.161787 10 H 0.142550 11 C -0.101590 12 C -0.529580 13 S 1.191527 14 O -0.621904 15 O -0.645449 16 H 0.173326 17 H 0.173595 18 H 0.147417 19 H 0.151143 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055428 2 C 0.064215 3 C -0.141818 4 C 0.191521 5 C -0.081213 6 C 0.084239 11 C 0.196969 12 C -0.182659 13 S 1.191527 14 O -0.621904 15 O -0.645449 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4344 Y= 1.3974 Z= 2.4961 Tot= 2.8934 N-N= 3.410615534570D+02 E-N=-6.107032213755D+02 KE=-3.438850278793D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166872 -0.910249 2 O -1.097433 -1.073361 3 O -1.081539 -0.901442 4 O -1.015905 -1.014814 5 O -0.989768 -1.004419 6 O -0.902938 -0.910540 7 O -0.846326 -0.860951 8 O -0.773033 -0.778207 9 O -0.746383 -0.663249 10 O -0.713359 -0.678513 11 O -0.633007 -0.623534 12 O -0.610610 -0.581185 13 O -0.591275 -0.608808 14 O -0.564088 -0.457024 15 O -0.542221 -0.411858 16 O -0.534581 -0.438554 17 O -0.527149 -0.524045 18 O -0.517156 -0.439349 19 O -0.510286 -0.510932 20 O -0.496221 -0.483940 21 O -0.478668 -0.444151 22 O -0.454122 -0.442683 23 O -0.439597 -0.332750 24 O -0.433486 -0.429620 25 O -0.424425 -0.287688 26 O -0.399865 -0.381543 27 O -0.378286 -0.372098 28 O -0.341877 -0.293115 29 O -0.310623 -0.335630 30 V -0.035476 -0.293180 31 V -0.008128 -0.172468 32 V 0.022675 -0.138784 33 V 0.031841 -0.272274 34 V 0.045120 -0.197311 35 V 0.093208 -0.224288 36 V 0.104195 -0.046649 37 V 0.140917 -0.216704 38 V 0.143107 -0.210927 39 V 0.158650 -0.229722 40 V 0.169279 -0.198196 41 V 0.181685 -0.213861 42 V 0.187313 -0.207654 43 V 0.193703 -0.211953 44 V 0.206811 -0.223423 45 V 0.208164 -0.236790 46 V 0.212830 -0.253293 47 V 0.214349 -0.248330 48 V 0.214704 -0.242291 49 V 0.223191 -0.221078 50 V 0.224972 -0.220843 51 V 0.226755 -0.233529 52 V 0.233125 -0.242225 53 V 0.284580 -0.064572 54 V 0.294018 -0.120917 55 V 0.300059 -0.096018 56 V 0.305209 -0.103165 57 V 0.335988 -0.038829 Total kinetic energy from orbitals=-3.438850278793D+01 1|1| IMPERIAL COLLEGE-CHWS-290|FTS|RPM6|ZDO|C8H8O2S1|XS3015|25-Jan-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,2.7634091052, 0.2312424469,0.7853576155|C,1.8952930086,1.2250771858,0.4839673808|C,0 .7376585268,0.9973848794,-0.3754749439|C,0.5086443168,-0.355231342,-0. 8760696294|C,1.4724611846,-1.3868743615,-0.5017815938|C,2.5440835688,- 1.1075409669,0.2773024688|H,3.6350493384,0.4005710897,1.4137838004|H,2 .0363815002,2.2366848618,0.8656142142|H,1.2922499967,-2.3932313967,-0. 8786102001|H,3.267317914,-1.876674124,0.5488033678|C,-0.1808416511,1.9 906770759,-0.5812002547|C,-0.6428355306,-0.6887375563,-1.5479942824|S, -2.060725482,-0.346265877,0.2636209296|O,-1.7916341747,-1.4214679601,1 .1606377496|O,-1.8044537663,1.0767464567,0.3945198973|H,-1.2240271035, 0.0325003778,-2.110567591|H,-0.8420474633,-1.7084979618,-1.8523796237| H,-0.142155898,2.932481159,-0.0473504228|H,-0.9293373906,1.971471013,- 1.3658098821||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054082|RMSD=8. 038e-009|RMSF=4.161e-006|Dipole=0.1668626,0.5320715,-0.992431|PG=C01 [ X(C8H8O2S1)]||@ ON THE SURVIVAL OF THE FITTEST - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984 Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 15:13:10 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\TS_endo_pm6_xs3015_ex1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.7634091052,0.2312424469,0.7853576155 C,0,1.8952930086,1.2250771858,0.4839673808 C,0,0.7376585268,0.9973848794,-0.3754749439 C,0,0.5086443168,-0.355231342,-0.8760696294 C,0,1.4724611846,-1.3868743615,-0.5017815938 C,0,2.5440835688,-1.1075409669,0.2773024688 H,0,3.6350493384,0.4005710897,1.4137838004 H,0,2.0363815002,2.2366848618,0.8656142142 H,0,1.2922499967,-2.3932313967,-0.8786102001 H,0,3.267317914,-1.876674124,0.5488033678 C,0,-0.1808416511,1.9906770759,-0.5812002547 C,0,-0.6428355306,-0.6887375563,-1.5479942824 S,0,-2.060725482,-0.346265877,0.2636209296 O,0,-1.7916341747,-1.4214679601,1.1606377496 O,0,-1.8044537663,1.0767464567,0.3945198973 H,0,-1.2240271035,0.0325003778,-2.110567591 H,0,-0.8420474633,-1.7084979618,-1.8523796237 H,0,-0.142155898,2.932481159,-0.0473504228 H,0,-0.9293373906,1.971471013,-1.3658098821 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4597 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.3684 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,12) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.354 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(11,15) 2.1032 calculate D2E/DX2 analytically ! ! R14 R(11,18) 1.0833 calculate D2E/DX2 analytically ! ! R15 R(11,19) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.0837 calculate D2E/DX2 analytically ! ! R17 R(12,17) 1.0827 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.4259 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(15,19) 2.1599 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2223 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.8865 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.8898 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6828 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3503 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.964 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.0791 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 120.5052 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 121.0324 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5736 calculate D2E/DX2 analytically ! ! A11 A(3,4,12) 121.586 calculate D2E/DX2 analytically ! ! A12 A(5,4,12) 120.4502 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6002 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.0388 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3609 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8153 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.6619 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.5221 calculate D2E/DX2 analytically ! ! A19 A(3,11,15) 97.6425 calculate D2E/DX2 analytically ! ! A20 A(3,11,18) 122.2091 calculate D2E/DX2 analytically ! ! A21 A(3,11,19) 123.9965 calculate D2E/DX2 analytically ! ! A22 A(15,11,18) 100.1797 calculate D2E/DX2 analytically ! ! A23 A(18,11,19) 113.3637 calculate D2E/DX2 analytically ! ! A24 A(4,12,16) 122.7963 calculate D2E/DX2 analytically ! ! A25 A(4,12,17) 121.3452 calculate D2E/DX2 analytically ! ! A26 A(16,12,17) 112.4708 calculate D2E/DX2 analytically ! ! A27 A(14,13,15) 130.4717 calculate D2E/DX2 analytically ! ! A28 A(11,15,13) 121.3565 calculate D2E/DX2 analytically ! ! A29 A(13,15,19) 113.8324 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.3397 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.2999 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.1013 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.2591 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0853 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.786 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.4911 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.2097 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.9496 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) 174.9155 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -178.6633 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,11) -5.6974 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1585 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,12) 171.6986 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,5) -174.0855 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,12) -1.2284 calculate D2E/DX2 analytically ! ! D17 D(2,3,11,15) -113.4165 calculate D2E/DX2 analytically ! ! D18 D(2,3,11,18) -6.242 calculate D2E/DX2 analytically ! ! D19 D(2,3,11,19) 165.7208 calculate D2E/DX2 analytically ! ! D20 D(4,3,11,15) 59.3396 calculate D2E/DX2 analytically ! ! D21 D(4,3,11,18) 166.5141 calculate D2E/DX2 analytically ! ! D22 D(4,3,11,19) -21.5231 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.185 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) 179.897 calculate D2E/DX2 analytically ! ! D25 D(12,4,5,6) -173.1272 calculate D2E/DX2 analytically ! ! D26 D(12,4,5,9) 6.9549 calculate D2E/DX2 analytically ! ! D27 D(3,4,12,16) 26.9902 calculate D2E/DX2 analytically ! ! D28 D(3,4,12,17) -175.3609 calculate D2E/DX2 analytically ! ! D29 D(5,4,12,16) -160.3555 calculate D2E/DX2 analytically ! ! D30 D(5,4,12,17) -2.7067 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.8459 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -179.465 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.2398 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.4494 calculate D2E/DX2 analytically ! ! D35 D(3,11,15,13) -39.9704 calculate D2E/DX2 analytically ! ! D36 D(18,11,15,13) -164.7543 calculate D2E/DX2 analytically ! ! D37 D(14,13,15,11) 102.0926 calculate D2E/DX2 analytically ! ! D38 D(14,13,15,19) 134.3417 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.763409 0.231242 0.785358 2 6 0 1.895293 1.225077 0.483967 3 6 0 0.737659 0.997385 -0.375475 4 6 0 0.508644 -0.355231 -0.876070 5 6 0 1.472461 -1.386874 -0.501782 6 6 0 2.544084 -1.107541 0.277302 7 1 0 3.635049 0.400571 1.413784 8 1 0 2.036382 2.236685 0.865614 9 1 0 1.292250 -2.393231 -0.878610 10 1 0 3.267318 -1.876674 0.548803 11 6 0 -0.180842 1.990677 -0.581200 12 6 0 -0.642836 -0.688738 -1.547994 13 16 0 -2.060725 -0.346266 0.263621 14 8 0 -1.791634 -1.421468 1.160638 15 8 0 -1.804454 1.076746 0.394520 16 1 0 -1.224027 0.032500 -2.110568 17 1 0 -0.842047 -1.708498 -1.852380 18 1 0 -0.142156 2.932481 -0.047350 19 1 0 -0.929337 1.971471 -1.365810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353576 0.000000 3 C 2.457269 1.459658 0.000000 4 C 2.861513 2.503971 1.460347 0.000000 5 C 2.437535 2.823611 2.498115 1.460590 0.000000 6 C 1.448642 2.429969 2.849562 2.457489 1.354021 7 H 1.087818 2.138018 3.457240 3.948300 3.397225 8 H 2.134668 1.090372 2.182395 3.476417 3.913816 9 H 3.438162 3.913111 3.472318 2.183458 1.089601 10 H 2.180182 3.392273 3.938741 3.457648 2.136620 11 C 3.692114 2.455822 1.368428 2.462849 3.761326 12 C 4.230059 3.772751 2.474586 1.374269 2.460983 13 S 4.886512 4.262365 3.169352 2.810807 3.761930 14 O 4.860114 4.588629 3.822017 3.252125 3.663216 15 O 4.661867 3.703799 2.657353 3.002562 4.196541 16 H 4.932092 4.228949 2.791014 2.162515 3.445848 17 H 4.870274 4.642996 3.463888 2.146830 2.698983 18 H 4.053690 2.710853 2.150892 3.452444 4.633609 19 H 4.614357 3.457935 2.169904 2.778701 4.218254 6 7 8 9 10 6 C 0.000000 7 H 2.180871 0.000000 8 H 3.433325 2.495504 0.000000 9 H 2.134531 4.306868 5.003216 0.000000 10 H 1.090113 2.463587 4.305264 2.491031 0.000000 11 C 4.214404 4.590144 2.658923 4.634340 5.303123 12 C 3.696425 5.315922 4.643469 2.664194 4.593153 13 S 4.667333 5.858540 4.880606 4.091113 5.550813 14 O 4.435908 5.729992 5.303096 3.822721 5.116107 15 O 4.867713 5.575330 4.039728 4.821948 5.871062 16 H 4.604376 6.013913 4.934202 3.705880 5.557822 17 H 4.045068 5.929620 5.589035 2.443832 4.762441 18 H 4.862413 4.776271 2.462450 5.577789 5.925191 19 H 4.923899 5.570233 3.720898 4.921732 6.007152 11 12 13 14 15 11 C 0.000000 12 C 2.885722 0.000000 13 S 3.115925 2.325865 0.000000 14 O 4.155886 3.032049 1.425871 0.000000 15 O 2.103192 2.870479 1.451817 2.613078 0.000000 16 H 2.694746 1.083723 2.545643 3.624498 2.775393 17 H 3.966987 1.082704 2.796124 3.172125 3.705721 18 H 1.083276 3.951688 3.811534 4.810082 2.530264 19 H 1.084540 2.681787 3.050736 4.317236 2.159889 16 17 18 19 16 H 0.000000 17 H 1.801012 0.000000 18 H 3.719839 5.028585 0.000000 19 H 2.097883 3.713023 1.811500 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778710 0.148798 -0.766798 2 6 0 -1.936085 1.173527 -0.498315 3 6 0 -0.762852 0.998585 0.352286 4 6 0 -0.489609 -0.335125 0.880651 5 6 0 -1.427623 -1.402027 0.541285 6 6 0 -2.515464 -1.171191 -0.231173 7 1 0 -3.661826 0.278839 -1.388525 8 1 0 -2.110347 2.171684 -0.901087 9 1 0 -1.214461 -2.393938 0.938657 10 1 0 -3.219374 -1.966571 -0.476586 11 6 0 0.129077 2.022002 0.524551 12 6 0 0.678402 -0.620295 1.546266 13 16 0 2.065524 -0.279470 -0.289321 14 8 0 1.817299 -1.382210 -1.158493 15 8 0 1.767162 1.132313 -0.449384 16 1 0 1.244969 0.129883 2.085425 17 1 0 0.910129 -1.626726 1.871298 18 1 0 0.057463 2.949808 -0.030006 19 1 0 0.886558 2.042080 1.300468 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575231 0.8107566 0.6888501 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.251000839486 0.281187227378 -1.449039056124 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.658670756219 2.217644029583 -0.941678520801 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 -1.441580876216 1.887052202358 0.665723476946 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 -0.925226424306 -0.633293577115 1.664189925445 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -2.697816506674 -2.649447424993 1.022879860809 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -4.753537236889 -2.213231108368 -0.436854306221 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -6.919847513992 0.526929350874 -2.623932800790 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -3.987978803100 4.103887780992 -1.702807103036 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.294998325721 -4.523887387850 1.773805243598 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -6.083735664560 -3.716280855119 -0.900617087580 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 C11 Shell 11 SP 6 bf 29 - 32 0.243920729943 3.821029894759 0.991257416339 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 C12 Shell 12 SP 6 bf 33 - 36 1.281994700026 -1.172187158826 2.922019474928 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 S13 Shell 13 SPD 6 bf 37 - 45 3.903274420612 -0.528122638729 -0.546738077984 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 O14 Shell 14 SP 6 bf 46 - 49 3.434197072809 -2.611998333256 -2.189233743915 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 O15 Shell 15 SP 6 bf 50 - 53 3.339451360115 2.139762188313 -0.849213153228 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 54 - 54 2.352650775290 0.245443211158 3.940881654948 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 55 - 55 1.719893950951 -3.074067226534 3.536240062080 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 H18 Shell 18 S 6 bf 56 - 56 0.108589662512 5.574330181946 -0.056703636322 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 1.675350984365 3.858971815076 2.457528464062 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0615534570 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: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\TS_endo_pm6_xs3015_ex1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824652052E-02 A.U. after 2 cycles NFock= 1 Conv=0.84D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.76D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.22D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.61D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.30D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.47 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 -- -1.16687 -1.09743 -1.08154 -1.01591 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74638 -0.71336 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56409 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47867 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39987 -0.37829 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03548 -0.00813 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22675 0.23312 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30521 0.33599 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01591 -0.98977 1 1 C 1S 0.01505 0.27695 -0.16397 0.36628 0.17669 2 1PX 0.00851 0.09261 -0.04628 0.03904 0.04927 3 1PY -0.00031 -0.00293 0.00635 -0.04768 0.13500 4 1PZ 0.00494 0.06167 -0.03268 0.03946 -0.00471 5 2 C 1S 0.02354 0.30726 -0.15141 0.14494 0.38239 6 1PX 0.01037 0.03230 0.00478 -0.13179 0.03107 7 1PY -0.00767 -0.09034 0.05327 -0.10977 0.01350 8 1PZ 0.00674 0.04646 -0.01383 -0.05436 0.01746 9 3 C 1S 0.06817 0.38384 -0.10964 -0.27885 0.29214 10 1PX 0.02353 -0.01062 0.04869 -0.16612 -0.03751 11 1PY -0.01771 -0.05940 0.03622 -0.04586 0.19154 12 1PZ 0.00483 -0.00584 0.01387 -0.08310 -0.08852 13 4 C 1S 0.09725 0.38049 -0.12672 -0.27201 -0.30991 14 1PX 0.03425 -0.03686 0.04712 -0.15042 -0.04024 15 1PY 0.00677 0.03570 0.01152 -0.08261 0.18564 16 1PZ -0.00917 -0.04392 0.02568 -0.06014 -0.06058 17 5 C 1S 0.03680 0.30301 -0.16226 0.14998 -0.36710 18 1PX 0.01454 -0.00726 0.01904 -0.15423 -0.03999 19 1PY 0.01571 0.10460 -0.04554 -0.00653 -0.01963 20 1PZ 0.00064 -0.03299 0.02462 -0.09603 -0.01960 21 6 C 1S 0.01745 0.28021 -0.16930 0.37491 -0.15804 22 1PX 0.00948 0.07614 -0.03871 0.01534 -0.08771 23 1PY 0.00541 0.07249 -0.03900 0.06650 0.07887 24 1PZ 0.00376 0.03008 -0.01485 -0.00704 -0.07868 25 7 H 1S 0.00299 0.07873 -0.04973 0.13847 0.07085 26 8 H 1S 0.00664 0.09597 -0.04538 0.03484 0.17744 27 9 H 1S 0.01327 0.09189 -0.05031 0.03752 -0.16770 28 10 H 1S 0.00366 0.08045 -0.05198 0.14333 -0.06414 29 11 C 1S 0.04406 0.20568 -0.00360 -0.33841 0.31402 30 1PX 0.00053 -0.05322 0.03961 0.04408 -0.08911 31 1PY -0.02947 -0.08544 0.00445 0.08566 -0.03172 32 1PZ -0.00117 -0.00995 0.00107 -0.01456 -0.04006 33 12 C 1S 0.09887 0.18264 -0.02665 -0.30874 -0.30683 34 1PX 0.00115 -0.08345 0.03497 0.07197 0.09601 35 1PY 0.01570 0.03644 0.01518 -0.05433 0.02755 36 1PZ -0.04586 -0.04855 0.01270 0.04142 0.04128 37 13 S 1S 0.62512 -0.05902 0.05842 0.03921 -0.00586 38 1PX -0.12196 -0.02341 -0.01405 0.03444 0.01738 39 1PY 0.01073 0.16720 0.42127 0.08141 -0.00055 40 1PZ -0.18347 0.09974 0.09824 -0.05427 -0.04740 41 1D 0 -0.02560 -0.00851 -0.03370 -0.01124 -0.00119 42 1D+1 0.01120 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0.05058 0.14544 0.10888 -0.12682 24 1PZ 0.09580 -0.12548 -0.13062 -0.02698 0.00518 25 7 H 1S -0.12728 0.19352 0.05823 0.12452 -0.15391 26 8 H 1S -0.12568 -0.06557 -0.24987 -0.04248 0.05752 27 9 H 1S 0.11608 -0.07446 -0.25268 0.02466 -0.06668 28 10 H 1S 0.15051 0.18172 0.05569 -0.11080 0.16353 29 11 C 1S 0.36727 0.27448 -0.15001 0.12087 -0.20910 30 1PX -0.01729 0.09131 -0.02562 0.14431 -0.10421 31 1PY -0.00274 0.05761 -0.17512 0.07437 -0.11821 32 1PZ -0.00293 0.05002 0.04924 0.02348 -0.07157 33 12 C 1S -0.33202 0.31786 -0.16511 -0.09023 0.23976 34 1PX 0.02959 0.09551 -0.07819 -0.16669 0.10615 35 1PY 0.00328 0.02340 0.14301 -0.01681 0.00503 36 1PZ 0.01045 0.05888 -0.08028 -0.02334 0.13813 37 13 S 1S -0.04022 0.03299 -0.00703 -0.41632 -0.31016 38 1PX 0.01675 -0.03052 -0.00520 -0.01562 -0.02092 39 1PY 0.00275 -0.03431 0.01491 -0.00276 -0.00062 40 1PZ -0.05381 0.07898 -0.02600 -0.08777 -0.00341 41 1D 0 -0.00180 0.00709 -0.00204 -0.00191 0.00133 42 1D+1 0.00519 -0.00551 0.00104 0.00489 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0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.848857 Mulliken charges: 1 1 C -0.209030 2 C -0.079308 3 C -0.141818 4 C 0.191521 5 C -0.243000 6 C -0.058312 7 H 0.153602 8 H 0.143524 9 H 0.161787 10 H 0.142550 11 C -0.101590 12 C -0.529580 13 S 1.191527 14 O -0.621904 15 O -0.645449 16 H 0.173326 17 H 0.173595 18 H 0.147417 19 H 0.151143 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055428 2 C 0.064215 3 C -0.141818 4 C 0.191521 5 C -0.081213 6 C 0.084239 11 C 0.196969 12 C -0.182659 13 S 1.191527 14 O -0.621904 15 O -0.645449 APT charges: 1 1 C -0.388770 2 C 0.002208 3 C -0.389134 4 C 0.421687 5 C -0.377255 6 C 0.092145 7 H 0.194630 8 H 0.161276 9 H 0.181019 10 H 0.172872 11 C 0.035180 12 C -0.820228 13 S 1.084045 14 O -0.584834 15 O -0.518767 16 H 0.186401 17 H 0.226181 18 H 0.187685 19 H 0.133649 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.194141 2 C 0.163484 3 C -0.389134 4 C 0.421687 5 C -0.196236 6 C 0.265017 11 C 0.356515 12 C -0.407646 13 S 1.084045 14 O -0.584834 15 O -0.518767 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4344 Y= 1.3974 Z= 2.4961 Tot= 2.8934 N-N= 3.410615534570D+02 E-N=-6.107032213753D+02 KE=-3.438850278856D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166872 -0.910249 2 O -1.097433 -1.073361 3 O -1.081539 -0.901442 4 O -1.015905 -1.014814 5 O -0.989768 -1.004419 6 O -0.902938 -0.910540 7 O -0.846326 -0.860951 8 O -0.773033 -0.778207 9 O -0.746383 -0.663249 10 O -0.713359 -0.678513 11 O -0.633007 -0.623534 12 O -0.610610 -0.581185 13 O -0.591275 -0.608808 14 O -0.564088 -0.457024 15 O -0.542221 -0.411858 16 O -0.534581 -0.438554 17 O -0.527149 -0.524045 18 O -0.517156 -0.439349 19 O -0.510286 -0.510932 20 O -0.496221 -0.483940 21 O -0.478668 -0.444151 22 O -0.454122 -0.442683 23 O -0.439597 -0.332750 24 O -0.433486 -0.429620 25 O -0.424425 -0.287688 26 O -0.399865 -0.381543 27 O -0.378286 -0.372098 28 O -0.341877 -0.293115 29 O -0.310623 -0.335630 30 V -0.035476 -0.293180 31 V -0.008128 -0.172468 32 V 0.022675 -0.138784 33 V 0.031841 -0.272274 34 V 0.045120 -0.197311 35 V 0.093208 -0.224288 36 V 0.104195 -0.046649 37 V 0.140917 -0.216704 38 V 0.143107 -0.210927 39 V 0.158650 -0.229722 40 V 0.169279 -0.198196 41 V 0.181685 -0.213861 42 V 0.187313 -0.207654 43 V 0.193703 -0.211953 44 V 0.206811 -0.223423 45 V 0.208164 -0.236790 46 V 0.212830 -0.253293 47 V 0.214349 -0.248330 48 V 0.214704 -0.242291 49 V 0.223191 -0.221078 50 V 0.224972 -0.220843 51 V 0.226755 -0.233529 52 V 0.233125 -0.242225 53 V 0.284580 -0.064572 54 V 0.294018 -0.120917 55 V 0.300059 -0.096018 56 V 0.305209 -0.103165 57 V 0.335988 -0.038829 Total kinetic energy from orbitals=-3.438850278856D+01 Exact polarizability: 132.265 0.511 127.171 18.910 -2.749 59.982 Approx polarizability: 99.471 5.273 124.275 19.030 1.578 50.898 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 --- -333.3585 -1.5970 -1.1371 -0.2829 0.0140 0.7405 Low frequencies --- 1.8068 63.4703 84.1245 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2322209 16.0789955 44.7200874 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 -- -333.3585 63.4703 84.1245 Red. masses -- 7.0623 7.4398 5.2914 Frc consts -- 0.4624 0.0177 0.0221 IR Inten -- 32.7001 1.6156 0.0352 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.21 0.11 0.18 -0.06 -0.01 -0.01 2 6 0.05 -0.01 0.01 -0.16 0.09 0.15 0.06 -0.07 -0.16 3 6 0.03 -0.07 -0.04 -0.06 0.01 -0.02 0.01 -0.06 -0.08 4 6 0.00 0.00 -0.06 -0.03 -0.02 -0.10 -0.06 -0.05 -0.01 5 6 0.01 0.02 0.02 -0.03 -0.01 -0.15 -0.20 0.02 0.17 6 6 -0.01 0.02 0.01 -0.12 0.06 0.00 -0.22 0.04 0.20 7 1 0.00 0.04 0.04 -0.30 0.18 0.32 -0.03 -0.01 -0.04 8 1 0.05 0.00 0.02 -0.21 0.12 0.26 0.18 -0.11 -0.32 9 1 0.00 0.02 0.02 0.04 -0.05 -0.29 -0.30 0.05 0.31 10 1 0.00 0.01 0.02 -0.13 0.07 -0.01 -0.34 0.10 0.38 11 6 0.32 -0.17 -0.22 -0.01 -0.02 -0.07 -0.01 -0.06 -0.03 12 6 0.22 -0.01 -0.26 -0.03 -0.04 -0.10 -0.05 -0.08 -0.05 13 16 -0.09 0.01 0.13 0.10 0.02 0.04 0.08 0.02 0.00 14 8 -0.03 0.05 0.02 0.42 -0.14 0.16 0.17 0.14 -0.16 15 8 -0.30 0.10 0.15 -0.08 -0.04 -0.14 0.11 0.04 0.13 16 1 -0.03 -0.04 0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 17 1 0.15 -0.02 -0.25 -0.03 -0.06 -0.15 -0.08 -0.09 -0.04 18 1 0.44 -0.26 -0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 19 1 -0.05 0.00 0.14 0.04 -0.05 -0.12 -0.09 -0.04 0.05 4 5 6 A A A Frequencies -- 115.1161 176.7677 223.9983 Red. masses -- 6.5565 8.9289 4.8678 Frc consts -- 0.0512 0.1644 0.1439 IR Inten -- 2.6423 1.3624 19.2183 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 2 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 3 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 4 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 5 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 6 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 7 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 8 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.17 9 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 10 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 11 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 12 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 13 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 14 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 15 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 16 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 17 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 18 1 0.06 0.00 0.23 -0.01 0.03 -0.21 0.27 -0.22 -0.34 19 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 7 8 9 A A A Frequencies -- 242.6842 295.1833 304.7153 Red. masses -- 3.9087 14.1916 9.0942 Frc consts -- 0.1356 0.7286 0.4975 IR Inten -- 0.1965 60.0521 71.2129 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.13 0.02 0.04 -0.03 -0.07 0.04 0.02 2 6 -0.14 0.04 0.16 0.05 0.01 -0.05 -0.01 0.01 -0.07 3 6 -0.10 0.02 0.11 -0.01 -0.01 0.04 -0.06 -0.02 -0.03 4 6 -0.09 0.02 0.09 0.04 -0.04 -0.02 -0.04 0.02 0.04 5 6 -0.15 0.05 0.16 0.02 0.00 -0.04 0.01 0.01 -0.05 6 6 0.03 -0.03 -0.12 -0.04 0.06 0.06 -0.01 0.03 -0.02 7 1 0.14 -0.07 -0.27 0.07 0.02 -0.11 -0.12 0.04 0.09 8 1 -0.27 0.09 0.36 0.15 -0.01 -0.15 0.04 0.00 -0.11 9 1 -0.28 0.10 0.37 0.02 -0.03 -0.10 0.06 -0.02 -0.14 10 1 0.12 -0.07 -0.25 -0.12 0.09 0.15 0.03 0.01 -0.07 11 6 0.02 -0.04 -0.09 -0.09 0.02 0.09 0.04 -0.09 0.04 12 6 0.04 -0.04 -0.13 0.03 -0.01 0.03 -0.08 0.18 0.16 13 16 0.12 0.01 -0.01 0.21 -0.09 0.32 0.31 0.00 -0.18 14 8 -0.06 0.01 0.03 -0.15 0.34 -0.22 -0.12 -0.06 0.02 15 8 0.08 0.01 -0.03 -0.27 -0.22 -0.48 -0.34 -0.09 0.25 16 1 0.07 -0.08 -0.11 -0.10 0.00 0.15 -0.05 0.33 -0.09 17 1 0.05 -0.07 -0.24 0.01 0.00 0.07 -0.02 0.27 0.36 18 1 0.04 -0.09 -0.18 -0.20 0.09 0.21 0.22 -0.11 -0.02 19 1 0.07 -0.01 -0.14 0.09 -0.07 -0.09 -0.18 -0.11 0.26 10 11 12 A A A Frequencies -- 348.7904 420.3138 434.7144 Red. masses -- 2.7515 2.6374 2.5782 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2681 2.7047 9.3359 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 -0.04 -0.07 0.10 -0.08 0.08 0.10 2 6 0.05 -0.01 0.01 -0.03 -0.02 -0.09 0.06 -0.01 -0.05 3 6 0.05 0.01 0.03 0.00 0.13 -0.09 0.09 -0.11 -0.12 4 6 0.06 0.01 0.04 -0.06 0.15 -0.01 0.03 -0.07 0.03 5 6 0.03 0.03 -0.01 0.03 0.06 0.06 -0.10 0.02 0.13 6 6 0.02 0.02 0.01 0.07 -0.10 -0.03 0.09 0.01 -0.15 7 1 0.02 0.04 0.02 -0.16 -0.09 0.26 -0.29 0.19 0.41 8 1 0.06 -0.01 -0.01 -0.10 -0.07 -0.17 0.07 0.03 0.02 9 1 0.03 0.01 -0.04 0.12 0.10 0.12 -0.26 0.04 0.27 10 1 0.02 0.02 0.02 0.22 -0.19 -0.15 0.26 -0.05 -0.46 11 6 -0.10 0.17 -0.16 0.11 0.02 0.09 -0.10 0.02 0.02 12 6 -0.02 -0.24 0.05 -0.11 -0.11 -0.05 0.08 0.02 -0.02 13 16 0.03 0.01 -0.02 0.02 0.00 0.01 -0.01 0.00 0.01 14 8 -0.03 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 15 8 -0.09 -0.02 0.07 -0.02 -0.01 -0.03 -0.01 -0.01 -0.01 16 1 0.12 -0.43 0.14 0.06 -0.33 0.07 0.09 0.11 -0.14 17 1 -0.17 -0.34 -0.15 -0.32 -0.22 -0.22 0.11 0.07 0.12 18 1 -0.29 0.05 -0.34 0.32 0.10 0.21 -0.21 0.04 0.08 19 1 -0.04 0.44 -0.24 0.01 -0.21 0.20 -0.11 0.07 0.03 13 14 15 A A A Frequencies -- 448.0400 490.0925 558.0252 Red. masses -- 2.8208 4.8932 6.7870 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1118 0.6687 1.6887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 0.22 0.12 0.12 2 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 -0.02 0.34 -0.11 3 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 -0.15 -0.04 -0.07 4 6 -0.12 0.03 0.21 0.16 0.04 0.11 -0.14 -0.07 -0.05 5 6 0.02 -0.01 -0.06 0.13 0.16 0.02 0.11 -0.30 0.15 6 6 0.00 0.01 -0.03 0.11 0.18 0.05 0.24 0.08 0.14 7 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 0.17 -0.14 0.13 8 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 -0.01 0.31 -0.13 9 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 0.13 -0.30 0.09 10 1 0.13 -0.04 -0.23 0.16 0.07 0.18 0.10 0.23 0.00 11 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 -0.12 -0.10 -0.07 12 6 0.06 0.03 -0.07 0.13 -0.12 0.13 -0.14 -0.03 -0.10 13 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 14 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 15 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 0.01 16 1 0.04 0.01 -0.02 0.27 -0.30 0.23 -0.14 -0.03 -0.10 17 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 -0.11 -0.03 -0.13 18 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 -0.07 -0.11 -0.10 19 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 -0.13 -0.12 -0.07 16 17 18 A A A Frequencies -- 702.8312 711.0900 747.8062 Red. masses -- 1.1918 2.2635 1.1285 Frc consts -- 0.3469 0.6743 0.3718 IR Inten -- 23.5864 0.2262 5.8823 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 0.02 -0.01 -0.04 0.01 0.00 -0.01 2 6 -0.01 0.00 -0.01 -0.02 0.01 0.03 0.01 -0.01 -0.01 3 6 -0.03 0.02 0.05 0.12 -0.05 -0.17 0.03 -0.02 -0.04 4 6 0.02 -0.01 -0.04 -0.12 0.04 0.20 -0.03 0.01 0.05 5 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.01 0.00 -0.01 6 6 0.01 0.00 -0.01 -0.04 0.01 0.05 0.00 0.00 -0.01 7 1 0.05 -0.04 -0.10 0.12 -0.04 -0.18 -0.06 0.03 0.10 8 1 0.17 -0.08 -0.27 -0.13 0.06 0.22 -0.06 0.03 0.11 9 1 0.01 0.00 0.00 0.32 -0.15 -0.53 -0.05 0.02 0.07 10 1 0.10 -0.04 -0.13 0.04 -0.01 -0.08 -0.06 0.03 0.09 11 6 0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 -0.01 12 6 0.00 -0.01 0.00 0.02 -0.01 -0.06 -0.01 0.05 0.03 13 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 14 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 15 8 -0.02 0.00 0.03 -0.01 -0.01 0.01 -0.01 -0.01 0.01 16 1 0.03 0.01 -0.06 0.28 -0.02 -0.30 -0.35 -0.04 0.49 17 1 -0.06 0.02 0.11 -0.10 0.02 0.10 0.35 -0.08 -0.59 18 1 -0.36 0.21 0.41 -0.17 0.17 0.29 -0.15 0.09 0.18 19 1 0.46 -0.23 -0.45 0.09 -0.10 -0.08 0.12 -0.07 -0.12 19 20 21 A A A Frequencies -- 812.6023 821.9238 853.9980 Red. masses -- 1.2637 5.8136 2.9233 Frc consts -- 0.4917 2.3140 1.2562 IR Inten -- 41.5417 3.1812 32.5660 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.05 0.28 -0.04 0.20 -0.06 0.01 -0.03 2 6 -0.04 0.02 0.05 0.02 0.23 -0.06 -0.10 0.08 -0.08 3 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 0.01 0.14 -0.01 4 6 0.03 -0.01 -0.05 0.10 0.05 0.06 0.06 -0.10 0.07 5 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 -0.05 -0.16 0.00 6 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 -0.03 -0.03 -0.01 7 1 0.33 -0.13 -0.48 0.26 0.07 0.19 -0.06 -0.13 -0.06 8 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 -0.15 0.03 -0.18 9 1 0.13 -0.05 -0.20 0.01 0.23 0.01 -0.17 -0.18 0.00 10 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 -0.10 0.05 -0.08 11 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 0.07 0.13 -0.01 12 6 0.00 0.00 0.03 0.14 0.00 0.09 0.10 -0.07 0.07 13 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.03 -0.01 14 8 0.00 -0.02 -0.01 0.00 0.01 0.00 0.01 0.08 0.05 15 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 -0.12 0.02 16 1 -0.20 0.00 0.24 0.30 -0.15 0.12 0.11 0.12 -0.17 17 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 0.55 0.02 -0.03 18 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 0.51 0.14 -0.02 19 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 0.12 -0.15 -0.03 22 23 24 A A A Frequencies -- 894.1055 898.2788 948.7407 Red. masses -- 2.8551 1.9855 1.5132 Frc consts -- 1.3448 0.9439 0.8025 IR Inten -- 58.9785 44.5516 4.0333 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.07 0.05 -0.02 -0.05 0.05 -0.02 0.00 2 6 0.02 -0.05 0.11 0.06 -0.03 -0.05 0.03 -0.04 0.08 3 6 0.04 -0.06 -0.05 -0.03 0.00 0.05 -0.02 0.01 0.00 4 6 -0.03 0.04 0.01 0.04 -0.01 -0.09 -0.02 -0.02 0.00 5 6 0.07 0.05 -0.08 -0.04 0.08 0.08 0.01 0.08 0.02 6 6 0.04 0.01 -0.02 -0.03 0.02 0.07 0.04 0.02 -0.02 7 1 0.26 -0.01 -0.33 -0.15 0.08 0.25 -0.04 0.12 0.15 8 1 0.31 -0.12 -0.20 -0.23 0.10 0.41 0.16 -0.09 -0.12 9 1 -0.19 0.19 0.42 0.35 -0.06 -0.46 0.10 0.04 -0.11 10 1 -0.03 0.02 0.17 0.26 -0.12 -0.30 -0.03 0.02 0.17 11 6 -0.05 -0.06 0.00 -0.01 -0.05 0.01 -0.07 0.04 -0.09 12 6 -0.07 0.05 -0.05 -0.04 0.00 -0.01 -0.04 -0.09 -0.02 13 16 -0.04 0.04 -0.03 -0.02 0.03 -0.02 0.00 0.00 0.00 14 8 0.02 0.13 0.09 0.01 0.08 0.05 0.00 0.00 0.00 15 8 0.01 -0.20 0.02 0.01 -0.12 0.02 0.00 0.01 0.00 16 1 0.20 -0.02 -0.25 -0.10 0.07 -0.04 -0.35 0.27 -0.13 17 1 -0.03 -0.02 -0.30 0.09 0.01 -0.10 0.28 0.08 0.16 18 1 0.08 -0.15 -0.15 0.01 -0.14 -0.15 0.32 0.21 0.22 19 1 -0.01 -0.10 -0.04 0.10 -0.01 -0.11 -0.22 -0.48 0.12 25 26 27 A A A Frequencies -- 958.9884 962.0457 985.2733 Red. masses -- 1.5529 1.5214 1.6856 Frc consts -- 0.8415 0.8297 0.9641 IR Inten -- 3.9070 2.9414 2.9922 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.06 -0.03 0.02 0.05 0.07 -0.03 -0.11 2 6 0.00 -0.03 0.08 0.10 -0.07 -0.06 -0.05 0.02 0.06 3 6 -0.02 0.00 0.00 -0.04 0.02 0.03 0.01 -0.01 -0.02 4 6 0.03 0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 0.02 5 6 -0.05 -0.09 0.06 0.03 -0.05 -0.06 0.06 -0.01 -0.09 6 6 0.00 0.01 -0.02 -0.04 0.04 0.05 -0.08 0.03 0.13 7 1 -0.14 0.19 0.22 0.19 0.03 -0.25 -0.27 0.09 0.41 8 1 0.23 -0.09 -0.17 -0.25 0.10 0.49 0.16 -0.07 -0.25 9 1 0.06 -0.16 -0.22 -0.22 0.03 0.27 -0.21 0.10 0.34 10 1 -0.13 0.11 -0.03 0.17 -0.03 -0.33 0.36 -0.16 -0.51 11 6 -0.03 0.03 -0.05 -0.04 0.03 -0.07 0.01 0.00 0.01 12 6 0.03 0.12 0.02 0.00 0.02 0.01 -0.01 -0.01 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 15 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 16 1 0.37 -0.34 0.22 0.13 -0.08 0.00 0.01 0.04 -0.08 17 1 -0.39 -0.10 -0.21 -0.10 -0.02 -0.04 0.07 0.01 -0.02 18 1 0.19 0.11 0.11 0.22 0.16 0.17 -0.03 -0.01 -0.01 19 1 -0.14 -0.24 0.09 -0.10 -0.36 0.03 0.00 0.05 0.01 28 29 30 A A A Frequencies -- 1037.4770 1054.7829 1106.1925 Red. masses -- 1.3557 1.2912 1.7957 Frc consts -- 0.8597 0.8464 1.2946 IR Inten -- 112.2422 6.1890 5.1990 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 0.11 -0.09 2 6 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.01 0.06 -0.01 3 6 0.00 0.00 0.00 -0.02 0.01 0.04 0.02 -0.02 0.02 4 6 -0.03 0.01 0.04 0.00 0.00 -0.01 0.01 0.04 0.00 5 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 -0.05 0.03 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.16 0.02 7 1 -0.01 -0.01 0.01 -0.01 -0.04 -0.01 -0.03 0.32 -0.11 8 1 -0.02 0.01 0.00 -0.04 0.02 0.02 0.46 0.25 0.25 9 1 -0.07 0.00 0.07 0.00 0.00 0.01 0.50 0.15 0.30 10 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 -0.27 0.12 11 6 0.00 0.02 0.00 0.09 -0.03 -0.08 -0.01 0.01 -0.01 12 6 0.09 -0.01 -0.08 -0.01 -0.01 0.02 0.00 -0.02 0.00 13 16 0.00 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 14 8 0.01 0.04 0.03 0.01 0.04 0.03 0.00 0.00 0.00 15 8 0.02 -0.07 0.00 0.02 -0.04 -0.01 0.00 0.00 0.00 16 1 -0.46 -0.05 0.56 0.05 0.01 -0.08 -0.05 0.03 0.00 17 1 -0.39 0.06 0.52 0.08 0.00 -0.05 0.05 0.02 0.04 18 1 -0.01 0.03 0.03 -0.43 0.23 0.41 0.05 0.02 0.02 19 1 -0.02 0.01 0.03 -0.50 0.29 0.47 -0.02 -0.05 0.00 31 32 33 A A A Frequencies -- 1167.2151 1185.7681 1194.5111 Red. masses -- 1.3587 13.5046 1.0618 Frc consts -- 1.0907 11.1874 0.8927 IR Inten -- 6.2880 185.3026 2.8684 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 3 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 4 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 5 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 6 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.13 0.54 -0.06 0.07 0.31 -0.04 0.14 0.62 -0.08 8 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 9 1 0.28 0.06 0.16 0.05 0.02 0.07 -0.24 -0.12 -0.12 10 1 -0.31 0.38 -0.31 -0.05 0.08 -0.05 0.34 -0.41 0.34 11 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 12 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 13 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 14 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 15 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 16 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 17 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 18 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 19 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 34 35 36 A A A Frequencies -- 1272.7762 1307.3415 1322.7702 Red. masses -- 1.3231 1.1620 1.1884 Frc consts -- 1.2628 1.1702 1.2251 IR Inten -- 1.4713 20.4111 25.6410 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.05 0.02 2 6 0.00 0.03 -0.01 -0.04 0.02 -0.03 -0.03 -0.01 -0.02 3 6 0.06 -0.05 0.06 0.03 -0.04 0.03 -0.04 -0.03 -0.02 4 6 -0.04 -0.10 0.00 0.04 -0.02 0.03 -0.03 -0.06 -0.01 5 6 -0.01 0.03 -0.01 0.03 0.03 0.01 0.01 0.04 0.00 6 6 -0.01 0.03 -0.01 0.01 -0.04 0.01 0.01 0.02 0.00 7 1 -0.03 -0.08 0.00 0.03 0.19 -0.03 0.07 0.20 -0.01 8 1 -0.54 -0.19 -0.31 -0.08 0.00 -0.05 0.20 0.07 0.11 9 1 0.57 0.27 0.30 -0.07 -0.03 -0.04 0.08 0.06 0.04 10 1 0.05 -0.04 0.04 -0.14 0.15 -0.13 -0.05 0.10 -0.06 11 6 -0.01 0.03 -0.02 0.00 0.00 -0.01 -0.02 -0.02 0.00 12 6 -0.01 0.03 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.09 -0.11 0.05 -0.30 0.44 -0.26 0.13 -0.20 0.10 17 1 -0.07 0.00 -0.02 -0.52 -0.24 -0.34 0.14 0.08 0.10 18 1 0.10 0.05 0.03 0.18 0.08 0.12 0.47 0.22 0.32 19 1 -0.01 -0.08 0.01 0.03 0.14 -0.03 0.12 0.58 -0.16 37 38 39 A A A Frequencies -- 1359.2628 1382.5853 1446.7265 Red. masses -- 1.8922 1.9372 6.5345 Frc consts -- 2.0598 2.1817 8.0581 IR Inten -- 5.7140 10.9678 22.7926 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.00 -0.04 0.13 -0.06 0.06 -0.16 0.08 2 6 0.09 -0.04 0.07 0.05 0.03 0.03 -0.20 0.03 -0.15 3 6 -0.08 0.04 -0.07 0.06 -0.06 0.05 0.23 -0.24 0.22 4 6 0.04 0.09 0.01 0.04 0.09 -0.01 0.11 0.36 -0.02 5 6 -0.08 -0.10 -0.02 0.05 0.02 0.03 -0.16 -0.18 -0.06 6 6 -0.04 0.06 -0.04 0.01 -0.13 0.04 0.00 0.18 -0.05 7 1 -0.08 -0.42 0.06 -0.09 -0.17 -0.01 0.15 0.39 -0.01 8 1 -0.13 -0.11 -0.05 -0.46 -0.17 -0.25 0.01 0.05 0.00 9 1 0.20 0.04 0.12 -0.42 -0.20 -0.22 0.05 -0.02 0.04 10 1 0.25 -0.31 0.25 -0.13 0.06 -0.10 0.26 -0.20 0.23 11 6 -0.04 -0.07 0.00 -0.06 -0.06 -0.02 -0.05 0.00 -0.03 12 6 0.06 -0.03 0.04 -0.07 0.00 -0.05 -0.05 -0.03 -0.03 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 -0.15 0.24 -0.11 0.04 -0.16 0.09 -0.06 0.04 -0.02 17 1 -0.14 -0.11 -0.10 0.23 0.15 0.15 0.23 0.12 0.10 18 1 0.24 0.08 0.20 0.26 0.08 0.18 0.22 0.05 0.11 19 1 0.06 0.42 -0.13 0.00 0.18 -0.07 -0.02 -0.11 0.01 40 41 42 A A A Frequencies -- 1575.2903 1650.1659 1661.8777 Red. masses -- 8.4156 9.6652 9.8384 Frc consts -- 12.3043 15.5065 16.0094 IR Inten -- 116.1658 76.0929 9.7580 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.02 0.04 0.02 0.02 0.21 0.40 0.03 2 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 -0.24 -0.29 -0.08 3 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 -0.15 -0.18 -0.03 4 6 0.34 -0.20 0.24 0.43 -0.04 0.24 -0.08 0.02 -0.04 5 6 -0.16 -0.01 -0.10 0.06 -0.05 0.06 -0.31 0.07 -0.22 6 6 0.09 -0.02 0.06 -0.14 0.04 -0.10 0.31 -0.18 0.25 7 1 0.07 0.08 0.01 0.00 -0.11 0.04 0.17 0.10 0.09 8 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 -0.03 -0.19 0.05 9 1 0.21 0.13 0.09 0.11 -0.01 0.06 -0.05 0.15 -0.07 10 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 0.18 0.03 0.11 11 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 0.14 0.16 0.04 12 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 0.08 -0.01 0.05 13 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 16 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 0.05 0.04 0.02 17 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 -0.04 0.00 18 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 -0.01 0.08 -0.06 19 1 -0.21 0.06 0.01 0.18 -0.04 0.10 0.11 -0.02 0.07 43 44 45 A A A Frequencies -- 1735.5564 2708.0581 2717.0963 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0525 4.7360 4.7625 IR Inten -- 37.1560 39.7818 50.7753 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.08 -0.22 0.12 -0.01 0.00 -0.01 0.00 0.00 0.00 8 1 0.10 -0.13 0.10 0.01 -0.05 0.02 0.00 -0.01 0.00 9 1 -0.04 -0.18 0.03 0.00 -0.01 0.00 0.01 -0.06 0.02 10 1 0.02 -0.26 0.08 0.00 0.00 0.00 0.01 0.02 0.00 11 6 -0.01 -0.02 0.00 0.05 -0.04 0.07 0.00 0.00 0.00 12 6 0.02 -0.01 0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.01 -0.01 0.00 0.01 0.00 0.44 0.52 0.42 17 1 0.00 -0.02 0.00 0.00 0.01 0.00 -0.16 0.53 -0.20 18 1 0.01 -0.02 0.01 -0.01 0.53 -0.29 0.00 0.00 0.00 19 1 -0.01 -0.01 0.02 -0.56 -0.06 -0.56 0.01 0.00 0.01 46 47 48 A A A Frequencies -- 2744.2741 2747.3623 2756.1438 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8538 53.2233 80.6508 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 2 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 6 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 7 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 8 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 9 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 10 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 17 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 18 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 19 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 49 50 51 A A A Frequencies -- 2761.7834 2765.5200 2775.9095 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7551 4.8365 4.7822 IR Inten -- 212.3028 203.0676 125.4441 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 2 6 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 6 6 0.01 0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 7 1 -0.23 0.03 -0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 8 1 -0.01 0.07 -0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 9 1 0.04 -0.17 0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 10 1 -0.14 -0.16 -0.05 0.21 0.23 0.07 0.08 0.09 0.03 11 6 0.03 0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 12 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.03 0.04 0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 17 1 0.02 -0.08 0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 18 1 0.04 -0.61 0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 19 1 -0.38 -0.01 -0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 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 -- 1088.818142225.996292619.93310 X 0.99948 0.01443 0.02897 Y -0.01346 0.99936 -0.03325 Z -0.02943 0.03284 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65752 0.81076 0.68885 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.2 (Joules/Mol) 82.82963 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.32 121.04 165.63 254.33 322.28 (Kelvin) 349.17 424.70 438.42 501.83 604.74 625.46 644.63 705.13 802.87 1011.22 1023.10 1075.92 1169.15 1182.56 1228.71 1286.42 1292.42 1365.02 1379.77 1384.17 1417.59 1492.70 1517.60 1591.56 1679.36 1706.05 1718.63 1831.24 1880.97 1903.17 1955.67 1989.23 2081.51 2266.49 2374.22 2391.07 2497.08 3896.29 3909.29 3948.39 3952.84 3965.47 3973.59 3978.96 3993.91 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095967 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137728 Sum of electronic and thermal Free Energies= 0.090559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.188 99.275 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.780 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.181 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.805 1.927 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.721475D-44 -44.141779 -101.640202 Total V=0 0.373841D+17 16.572687 38.160022 Vib (Bot) 0.934277D-58 -58.029524 -133.617918 Vib (Bot) 1 0.325219D+01 0.512175 1.179327 Vib (Bot) 2 0.244648D+01 0.388541 0.894650 Vib (Bot) 3 0.177720D+01 0.249736 0.575038 Vib (Bot) 4 0.113750D+01 0.055951 0.128831 Vib (Bot) 5 0.881568D+00 -0.054744 -0.126053 Vib (Bot) 6 0.806974D+00 -0.093140 -0.214463 Vib (Bot) 7 0.646003D+00 -0.189766 -0.436952 Vib (Bot) 8 0.622447D+00 -0.205898 -0.474097 Vib (Bot) 9 0.529385D+00 -0.276229 -0.636040 Vib (Bot) 10 0.417658D+00 -0.379180 -0.873093 Vib (Bot) 11 0.399334D+00 -0.398664 -0.917958 Vib (Bot) 12 0.383358D+00 -0.416395 -0.958786 Vib (Bot) 13 0.338288D+00 -0.470713 -1.083857 Vib (Bot) 14 0.279058D+00 -0.554306 -1.276337 Vib (V=0) 0.484107D+03 2.684941 6.182306 Vib (V=0) 1 0.379040D+01 0.578685 1.332471 Vib (V=0) 2 0.299705D+01 0.476694 1.097628 Vib (V=0) 3 0.234619D+01 0.370364 0.852795 Vib (V=0) 4 0.174254D+01 0.241182 0.555343 Vib (V=0) 5 0.151349D+01 0.179980 0.414418 Vib (V=0) 6 0.144932D+01 0.161164 0.371094 Vib (V=0) 7 0.131690D+01 0.119552 0.275278 Vib (V=0) 8 0.129840D+01 0.113408 0.261132 Vib (V=0) 9 0.122818D+01 0.089262 0.205534 Vib (V=0) 10 0.115149D+01 0.061260 0.141056 Vib (V=0) 11 0.113990D+01 0.056865 0.130937 Vib (V=0) 12 0.113005D+01 0.053098 0.122262 Vib (V=0) 13 0.110369D+01 0.042846 0.098657 Vib (V=0) 14 0.107260D+01 0.030439 0.070088 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902052D+06 5.955231 13.712427 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000227 0.000001180 -0.000000225 2 6 0.000000760 -0.000000130 0.000001865 3 6 -0.000001484 0.000001433 -0.000007727 4 6 0.000002015 -0.000001168 0.000004977 5 6 0.000000197 0.000000065 0.000000290 6 6 -0.000000890 -0.000001002 0.000000796 7 1 -0.000000080 -0.000000147 0.000000260 8 1 -0.000000001 0.000000126 -0.000000275 9 1 0.000001046 0.000000353 -0.000001818 10 1 0.000000214 0.000000127 -0.000000223 11 6 0.000014304 0.000007270 -0.000009931 12 6 0.000002828 -0.000002143 -0.000007456 13 16 -0.000007456 0.000006687 0.000011975 14 8 -0.000000030 -0.000001276 0.000001718 15 8 -0.000005560 -0.000007212 -0.000002766 16 1 0.000000524 0.000001458 -0.000001934 17 1 -0.000000065 -0.000002297 0.000000511 18 1 -0.000004841 -0.000004271 0.000007348 19 1 -0.000001254 0.000000946 0.000002615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014304 RMS 0.000004161 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030017 RMS 0.000006805 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03904 0.00557 0.00702 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02664 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03445 0.06440 0.07425 0.08136 0.08681 Eigenvalues --- 0.09754 0.10323 0.10870 0.10939 0.11147 Eigenvalues --- 0.11329 0.13955 0.14789 0.14969 0.16478 Eigenvalues --- 0.19682 0.24030 0.26152 0.26251 0.26430 Eigenvalues --- 0.26931 0.27280 0.27437 0.28033 0.28421 Eigenvalues --- 0.31188 0.40346 0.41843 0.44154 0.46896 Eigenvalues --- 0.49351 0.60794 0.64173 0.67704 0.70873 Eigenvalues --- 0.89989 Eigenvectors required to have negative eigenvalues: R13 D27 D22 D19 D29 1 -0.70910 0.30531 -0.29623 -0.25696 0.23900 R20 R19 A27 R9 D30 1 -0.17504 0.14825 -0.13235 0.12573 -0.11685 Angle between quadratic step and forces= 82.06 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019316 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R2 2.73754 0.00000 0.00000 -0.00001 -0.00001 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75966 0.00001 0.00000 -0.00002 -0.00002 2.75963 R7 2.58595 0.00000 0.00000 0.00003 0.00003 2.58598 R8 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R9 2.59699 0.00000 0.00000 0.00002 0.00002 2.59701 R10 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R13 3.97446 0.00001 0.00000 -0.00033 -0.00033 3.97413 R14 2.04710 0.00000 0.00000 0.00001 0.00001 2.04710 R15 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R16 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R17 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R18 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 R19 2.74354 -0.00001 0.00000 0.00001 0.00001 2.74355 R20 4.08160 0.00000 0.00000 -0.00007 -0.00007 4.08153 A1 2.09828 0.00000 0.00000 0.00000 0.00000 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05756 0.00000 0.00000 0.00000 0.00000 2.05757 A4 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A5 2.11796 0.00000 0.00000 -0.00001 -0.00001 2.11796 A6 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A7 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A8 2.10321 -0.00001 0.00000 -0.00004 -0.00004 2.10318 A9 2.11241 0.00002 0.00000 0.00003 0.00003 2.11244 A10 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A11 2.12208 0.00001 0.00000 0.00000 0.00000 2.12208 A12 2.10225 -0.00001 0.00000 -0.00001 -0.00001 2.10224 A13 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A14 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A15 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A16 2.10863 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A18 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A19 1.70418 0.00003 0.00000 0.00010 0.00010 1.70428 A20 2.13295 0.00000 0.00000 -0.00003 -0.00003 2.13293 A21 2.16415 0.00000 0.00000 0.00001 0.00001 2.16416 A22 1.74847 -0.00003 0.00000 -0.00028 -0.00028 1.74819 A23 1.97857 0.00000 0.00000 0.00003 0.00003 1.97860 A24 2.14320 0.00000 0.00000 -0.00001 -0.00001 2.14319 A25 2.11787 0.00000 0.00000 -0.00001 -0.00001 2.11786 A26 1.96299 0.00000 0.00000 0.00002 0.00002 1.96300 A27 2.27716 0.00000 0.00000 -0.00001 -0.00001 2.27715 A28 2.11807 0.00002 0.00000 0.00010 0.00010 2.11817 A29 1.98675 0.00002 0.00000 0.00023 0.00023 1.98698 D1 -0.02338 0.00000 0.00000 0.00003 0.00003 -0.02336 D2 3.12937 0.00000 0.00000 0.00004 0.00004 3.12942 D3 3.12591 0.00000 0.00000 0.00001 0.00001 3.12592 D4 -0.00452 0.00000 0.00000 0.00003 0.00003 -0.00449 D5 -0.00149 0.00000 0.00000 -0.00006 -0.00006 -0.00155 D6 -3.13786 0.00000 0.00000 -0.00009 -0.00009 -3.13795 D7 3.13271 0.00000 0.00000 -0.00004 -0.00004 3.13267 D8 -0.00366 0.00000 0.00000 -0.00007 -0.00007 -0.00373 D9 0.03403 0.00000 0.00000 0.00010 0.00010 0.03413 D10 3.05285 0.00000 0.00000 -0.00001 -0.00001 3.05284 D11 -3.11826 0.00000 0.00000 0.00009 0.00009 -3.11818 D12 -0.09944 0.00000 0.00000 -0.00003 -0.00003 -0.09946 D13 -0.02022 0.00000 0.00000 -0.00019 -0.00019 -0.02041 D14 2.99671 0.00001 0.00000 -0.00021 -0.00021 2.99649 D15 -3.03837 0.00000 0.00000 -0.00008 -0.00008 -3.03844 D16 -0.02144 0.00000 0.00000 -0.00010 -0.00010 -0.02154 D17 -1.97949 0.00001 0.00000 0.00006 0.00006 -1.97943 D18 -0.10894 0.00000 0.00000 -0.00022 -0.00022 -0.10917 D19 2.89237 0.00000 0.00000 -0.00014 -0.00014 2.89224 D20 1.03567 0.00002 0.00000 -0.00006 -0.00006 1.03562 D21 2.90622 0.00000 0.00000 -0.00034 -0.00034 2.90588 D22 -0.37565 0.00000 0.00000 -0.00025 -0.00025 -0.37590 D23 -0.00323 0.00000 0.00000 0.00017 0.00017 -0.00306 D24 3.13980 0.00000 0.00000 0.00020 0.00020 3.14000 D25 -3.02164 0.00000 0.00000 0.00019 0.00019 -3.02145 D26 0.12139 0.00000 0.00000 0.00022 0.00022 0.12161 D27 0.47107 0.00000 0.00000 0.00013 0.00013 0.47120 D28 -3.06063 0.00000 0.00000 0.00010 0.00010 -3.06052 D29 -2.79873 0.00000 0.00000 0.00011 0.00011 -2.79862 D30 -0.04724 0.00000 0.00000 0.00008 0.00008 -0.04716 D31 0.01476 0.00000 0.00000 -0.00004 -0.00004 0.01472 D32 -3.13226 0.00000 0.00000 -0.00001 -0.00001 -3.13227 D33 -3.12832 0.00000 0.00000 -0.00008 -0.00008 -3.12840 D34 0.00784 0.00000 0.00000 -0.00005 -0.00005 0.00780 D35 -0.69761 0.00000 0.00000 0.00034 0.00034 -0.69728 D36 -2.87551 0.00000 0.00000 0.00041 0.00041 -2.87509 D37 1.78185 0.00000 0.00000 -0.00030 -0.00030 1.78155 D38 2.34471 0.00000 0.00000 -0.00019 -0.00019 2.34451 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000667 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-4.971266D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4597 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3684 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,12) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0901 -DE/DX = 0.0 ! ! R13 R(11,15) 2.1032 -DE/DX = 0.0 ! ! R14 R(11,18) 1.0833 -DE/DX = 0.0 ! ! R15 R(11,19) 1.0845 -DE/DX = 0.0 ! ! R16 R(12,16) 1.0837 -DE/DX = 0.0 ! ! R17 R(12,17) 1.0827 -DE/DX = 0.0 ! ! R18 R(13,14) 1.4259 -DE/DX = 0.0 ! ! R19 R(13,15) 1.4518 -DE/DX = 0.0 ! ! R20 R(15,19) 2.1599 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2223 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.8865 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.8898 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6828 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3503 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.964 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0791 -DE/DX = 0.0 ! ! A8 A(2,3,11) 120.5052 -DE/DX = 0.0 ! ! A9 A(4,3,11) 121.0324 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5736 -DE/DX = 0.0 ! ! A11 A(3,4,12) 121.586 -DE/DX = 0.0 ! ! A12 A(5,4,12) 120.4502 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6002 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.0388 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3609 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8153 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.6619 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.5221 -DE/DX = 0.0 ! ! A19 A(3,11,15) 97.6425 -DE/DX = 0.0 ! ! A20 A(3,11,18) 122.2091 -DE/DX = 0.0 ! ! A21 A(3,11,19) 123.9965 -DE/DX = 0.0 ! ! A22 A(15,11,18) 100.1797 -DE/DX = 0.0 ! ! A23 A(18,11,19) 113.3637 -DE/DX = 0.0 ! ! A24 A(4,12,16) 122.7963 -DE/DX = 0.0 ! ! A25 A(4,12,17) 121.3452 -DE/DX = 0.0 ! ! A26 A(16,12,17) 112.4708 -DE/DX = 0.0 ! ! A27 A(14,13,15) 130.4717 -DE/DX = 0.0 ! ! A28 A(11,15,13) 121.3565 -DE/DX = 0.0 ! ! A29 A(13,15,19) 113.8324 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.3397 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.2999 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.1013 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.2591 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0853 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.786 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.4911 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.2097 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9496 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 174.9155 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -178.6633 -DE/DX = 0.0 ! ! D12 D(8,2,3,11) -5.6974 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1585 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) 171.6986 -DE/DX = 0.0 ! ! D15 D(11,3,4,5) -174.0855 -DE/DX = 0.0 ! ! D16 D(11,3,4,12) -1.2284 -DE/DX = 0.0 ! ! D17 D(2,3,11,15) -113.4165 -DE/DX = 0.0 ! ! D18 D(2,3,11,18) -6.242 -DE/DX = 0.0 ! ! D19 D(2,3,11,19) 165.7208 -DE/DX = 0.0 ! ! D20 D(4,3,11,15) 59.3396 -DE/DX = 0.0 ! ! D21 D(4,3,11,18) 166.5141 -DE/DX = 0.0 ! ! D22 D(4,3,11,19) -21.5231 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.185 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.897 -DE/DX = 0.0 ! ! D25 D(12,4,5,6) -173.1272 -DE/DX = 0.0 ! ! D26 D(12,4,5,9) 6.9549 -DE/DX = 0.0 ! ! D27 D(3,4,12,16) 26.9902 -DE/DX = 0.0 ! ! D28 D(3,4,12,17) -175.3609 -DE/DX = 0.0 ! ! D29 D(5,4,12,16) -160.3555 -DE/DX = 0.0 ! ! D30 D(5,4,12,17) -2.7067 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.8459 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -179.465 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -179.2398 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.4494 -DE/DX = 0.0 ! ! D35 D(3,11,15,13) -39.9704 -DE/DX = 0.0 ! ! D36 D(18,11,15,13) -164.7543 -DE/DX = 0.0 ! ! D37 D(14,13,15,11) 102.0926 -DE/DX = 0.0 ! ! 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SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984 Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 15:13:19 2018.