Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1316. 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 15-Dec-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels A lder\products_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.01505 -0.69731 0.22468 C -1.85515 -1.41381 -0.11219 C -0.69244 -0.71279 -0.40811 C -0.69244 0.71278 -0.40813 C -1.85514 1.41381 -0.11222 C -3.01505 0.69732 0.22466 H 0.77093 -2.27657 -0.01865 H -3.9182 -1.24122 0.49991 H -1.86203 -2.50188 -0.10772 C 0.66903 -1.31343 -0.55072 C 0.66903 1.31341 -0.55076 H -1.86202 2.50188 -0.10778 H -3.91819 1.24124 0.49988 H 0.77094 2.27657 -0.01871 O 2.99961 -0.00001 -0.42435 O 1.51986 0.00002 1.5749 S 1.67023 0. 0.13717 H 0.92284 1.55175 -1.60024 H 0.92283 -1.5518 -1.60019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4044 estimate D2E/DX2 ! ! R2 R(1,6) 1.3946 estimate D2E/DX2 ! ! R3 R(1,8) 1.0896 estimate D2E/DX2 ! ! R4 R(2,3) 1.3896 estimate D2E/DX2 ! ! R5 R(2,9) 1.0881 estimate D2E/DX2 ! ! R6 R(3,4) 1.4256 estimate D2E/DX2 ! ! R7 R(3,10) 1.4949 estimate D2E/DX2 ! ! R8 R(4,5) 1.3896 estimate D2E/DX2 ! ! R9 R(4,11) 1.4949 estimate D2E/DX2 ! ! R10 R(5,6) 1.4044 estimate D2E/DX2 ! ! R11 R(5,12) 1.0881 estimate D2E/DX2 ! ! R12 R(6,13) 1.0896 estimate D2E/DX2 ! ! R13 R(7,10) 1.1051 estimate D2E/DX2 ! ! R14 R(10,17) 1.789 estimate D2E/DX2 ! ! R15 R(10,19) 1.1057 estimate D2E/DX2 ! ! R16 R(11,14) 1.1051 estimate D2E/DX2 ! ! R17 R(11,17) 1.789 estimate D2E/DX2 ! ! R18 R(11,18) 1.1057 estimate D2E/DX2 ! ! R19 R(15,17) 1.4431 estimate D2E/DX2 ! ! R20 R(16,17) 1.4456 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6767 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.3734 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9456 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.9985 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.2632 estimate D2E/DX2 ! ! A6 A(3,2,9) 120.7065 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.2976 estimate D2E/DX2 ! ! A8 A(2,3,10) 125.428 estimate D2E/DX2 ! ! A9 A(4,3,10) 113.6901 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.2976 estimate D2E/DX2 ! ! A11 A(3,4,11) 113.6901 estimate D2E/DX2 ! ! A12 A(5,4,11) 125.428 estimate D2E/DX2 ! ! A13 A(4,5,6) 118.9985 estimate D2E/DX2 ! ! A14 A(4,5,12) 120.7065 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.2633 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.6767 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.9457 estimate D2E/DX2 ! ! A18 A(5,6,13) 119.3734 estimate D2E/DX2 ! ! A19 A(3,10,7) 112.8456 estimate D2E/DX2 ! ! A20 A(3,10,17) 100.2549 estimate D2E/DX2 ! ! A21 A(3,10,19) 112.7192 estimate D2E/DX2 ! ! A22 A(7,10,17) 113.7742 estimate D2E/DX2 ! ! A23 A(7,10,19) 104.3552 estimate D2E/DX2 ! ! A24 A(17,10,19) 113.2501 estimate D2E/DX2 ! ! A25 A(4,11,14) 112.8457 estimate D2E/DX2 ! ! A26 A(4,11,17) 100.2549 estimate D2E/DX2 ! ! A27 A(4,11,18) 112.7192 estimate D2E/DX2 ! ! A28 A(14,11,17) 113.7741 estimate D2E/DX2 ! ! A29 A(14,11,18) 104.3552 estimate D2E/DX2 ! ! A30 A(17,11,18) 113.2501 estimate D2E/DX2 ! ! A31 A(10,17,11) 94.4698 estimate D2E/DX2 ! ! A32 A(10,17,15) 111.4638 estimate D2E/DX2 ! ! A33 A(10,17,16) 108.9176 estimate D2E/DX2 ! ! A34 A(11,17,15) 111.4639 estimate D2E/DX2 ! ! A35 A(11,17,16) 108.9176 estimate D2E/DX2 ! ! A36 A(15,17,16) 118.8697 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 1.8918 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.8557 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -177.3596 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.6044 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0001 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.2471 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.2472 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -1.8845 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 168.7806 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.8391 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -9.174 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0001 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 171.7014 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -171.7012 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 0.0002 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -23.2114 estimate D2E/DX2 ! ! D18 D(2,3,10,17) -144.5954 estimate D2E/DX2 ! ! D19 D(2,3,10,19) 94.6975 estimate D2E/DX2 ! ! D20 D(4,3,10,7) 147.9913 estimate D2E/DX2 ! ! D21 D(4,3,10,17) 26.6073 estimate D2E/DX2 ! ! D22 D(4,3,10,19) -94.0997 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 1.8844 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.8391 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -168.7808 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 9.1739 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -147.9915 estimate D2E/DX2 ! ! D28 D(3,4,11,17) -26.6076 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 94.0995 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 23.2113 estimate D2E/DX2 ! ! D31 D(5,4,11,17) 144.5953 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -94.6977 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -1.8918 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 177.3596 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.8558 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.6044 estimate D2E/DX2 ! ! D37 D(3,10,17,11) -37.1591 estimate D2E/DX2 ! ! D38 D(3,10,17,15) -152.3172 estimate D2E/DX2 ! ! D39 D(3,10,17,16) 74.5908 estimate D2E/DX2 ! ! D40 D(7,10,17,11) -157.8786 estimate D2E/DX2 ! ! D41 D(7,10,17,15) 86.9633 estimate D2E/DX2 ! ! D42 D(7,10,17,16) -46.1287 estimate D2E/DX2 ! ! D43 D(19,10,17,11) 83.1659 estimate D2E/DX2 ! ! D44 D(19,10,17,15) -31.9922 estimate D2E/DX2 ! ! D45 D(19,10,17,16) -165.0842 estimate D2E/DX2 ! ! D46 D(4,11,17,10) 37.1592 estimate D2E/DX2 ! ! D47 D(4,11,17,15) 152.3172 estimate D2E/DX2 ! ! D48 D(4,11,17,16) -74.5908 estimate D2E/DX2 ! ! D49 D(14,11,17,10) 157.8787 estimate D2E/DX2 ! ! D50 D(14,11,17,15) -86.9633 estimate D2E/DX2 ! ! D51 D(14,11,17,16) 46.1287 estimate D2E/DX2 ! ! D52 D(18,11,17,10) -83.1658 estimate D2E/DX2 ! ! D53 D(18,11,17,15) 31.9922 estimate D2E/DX2 ! ! D54 D(18,11,17,16) 165.0842 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.015047 -0.697306 0.224680 2 6 0 -1.855145 -1.413806 -0.112190 3 6 0 -0.692444 -0.712792 -0.408110 4 6 0 -0.692442 0.712783 -0.408128 5 6 0 -1.855141 1.413808 -0.112224 6 6 0 -3.015045 0.697319 0.224664 7 1 0 0.770930 -2.276574 -0.018648 8 1 0 -3.918197 -1.241216 0.499913 9 1 0 -1.862026 -2.501883 -0.107715 10 6 0 0.669025 -1.313427 -0.550720 11 6 0 0.669028 1.313410 -0.550757 12 1 0 -1.862018 2.501884 -0.107776 13 1 0 -3.918193 1.241239 0.499884 14 1 0 0.770937 2.276572 -0.018712 15 8 0 2.999612 -0.000010 -0.424353 16 8 0 1.519861 0.000021 1.574896 17 16 0 1.670233 0.000000 0.137166 18 1 0 0.922835 1.551749 -1.600235 19 1 0 0.922832 -1.551797 -1.600191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404360 0.000000 3 C 2.407311 1.389555 0.000000 4 C 2.789855 2.441688 1.425575 0.000000 5 C 2.432219 2.827614 2.441688 1.389555 0.000000 6 C 1.394625 2.432219 2.789855 2.407312 1.404360 7 H 4.109370 2.765753 2.176823 3.351031 4.530334 8 H 1.089620 2.158852 3.392524 3.879194 3.417611 9 H 2.167128 1.088108 2.158473 3.433985 3.915700 10 C 3.814870 2.563946 1.494891 2.445292 3.741858 11 C 4.268101 3.741857 2.445291 1.494890 2.563946 12 H 3.416844 3.915699 3.433984 2.158472 1.088107 13 H 2.156239 3.417611 3.879194 3.392524 2.158852 14 H 4.820463 4.530335 3.351031 2.176823 2.765753 15 O 6.089630 5.066057 3.760266 3.760266 5.066057 16 O 4.782754 4.029371 3.055276 3.055274 4.029368 17 S 4.737694 3.806483 2.527378 2.527378 3.806483 18 H 4.888300 4.327351 3.026291 2.175799 3.154418 19 H 4.423483 3.154417 2.175799 3.026293 4.327354 6 7 8 9 10 6 C 0.000000 7 H 4.820461 0.000000 8 H 2.156238 4.829988 0.000000 9 H 3.416844 2.644079 2.487234 0.000000 10 C 4.268102 1.105051 4.706554 2.831060 0.000000 11 C 3.814871 3.630635 5.354685 4.599889 2.626837 12 H 2.167128 5.456558 4.313694 5.003767 4.599889 13 H 1.089620 5.884875 2.482455 4.313695 5.354685 14 H 4.109371 4.553146 5.884877 5.456560 3.630635 15 O 6.089630 3.211598 7.088790 5.476783 2.678184 16 O 4.782753 2.878049 5.680557 4.530768 2.639566 17 S 4.737693 2.452715 5.736092 4.335463 1.789049 18 H 4.423483 4.144943 5.970500 5.139552 3.061884 19 H 4.888302 1.746326 5.286063 3.299331 1.105725 11 12 13 14 15 11 C 0.000000 12 H 2.831059 0.000000 13 H 4.706554 2.487234 0.000000 14 H 1.105051 2.644078 4.829989 0.000000 15 O 2.678184 5.476782 7.088790 3.211598 0.000000 16 O 2.639566 4.530763 5.680555 2.878048 2.487300 17 S 1.789049 4.335460 5.736091 2.452715 1.443105 18 H 1.105725 3.299333 5.286064 1.746327 2.846692 19 H 3.061885 5.139555 5.970501 4.144944 2.846692 16 17 18 19 16 O 0.000000 17 S 1.445572 0.000000 18 H 3.584098 2.446445 0.000000 19 H 3.584098 2.446445 3.103546 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 2.969856 0.697312 0.232724 2 6 0 1.809307 1.413807 -0.101924 3 6 0 0.646040 0.712788 -0.395598 4 6 0 0.646039 -0.712787 -0.395599 5 6 0 1.809306 -1.413807 -0.101924 6 6 0 2.969855 -0.697313 0.232724 7 1 0 -0.816584 2.276573 -0.003341 8 1 0 3.873533 1.241227 0.506213 9 1 0 1.816195 2.501884 -0.097475 10 6 0 -0.715702 1.313420 -0.535597 11 6 0 -0.715702 -1.313417 -0.535602 12 1 0 1.816193 -2.501883 -0.097476 13 1 0 3.873531 -1.241228 0.506213 14 1 0 -0.816586 -2.276573 -0.003351 15 8 0 -3.046040 0.000002 -0.404732 16 8 0 -1.562446 -0.000004 1.591668 17 16 0 -1.715583 0.000000 0.154229 18 1 0 -0.971526 -1.551769 -1.584587 19 1 0 -0.971527 1.551777 -1.584580 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4551632 0.7265812 0.6493918 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.612213557867 1.317729079023 0.439783903852 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 3.419094554313 2.671707714383 -0.192607517146 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 1.220838159924 1.346974023798 -0.747572456862 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.220837441416 -1.346972308307 -0.747574115466 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.419093072949 -2.671708355522 -0.192607588988 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.612212778752 -1.317730229229 0.439785322376 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.543120732069 4.302099429033 -0.006314102414 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.319915708857 2.345578207853 0.956603063183 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.432111614113 4.727875372080 -0.184200708201 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.352480267964 2.482003516496 -1.012131127052 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -1.352480310823 -2.481999009720 -1.012141427727 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.432107248139 -4.727873891404 -0.184202406773 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.319913488715 -2.345581879685 0.956604607610 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.543124207458 -4.302099554852 -0.006331699276 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 -5.756181115528 0.000002947076 -0.764832145822 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 O16 Shell 16 SP 6 bf 43 - 46 -2.952595815074 -0.000007078565 3.007815743675 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 S17 Shell 17 SPD 6 bf 47 - 55 -3.241982665481 -0.000000348485 0.291451347557 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 H18 Shell 18 S 6 bf 56 - 56 -1.835918984616 -2.932418811134 -2.994435883520 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 -1.835919961762 2.932433170257 -2.994423172264 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 343.8117124197 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) = -0.913255897324E-01 A.U. after 19 cycles NFock= 18 Conv=0.33D-08 -V/T= 0.9974 ********************************************************************** 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 -- -1.18265 -1.11701 -1.05009 -1.02999 -0.99315 Alpha occ. eigenvalues -- -0.90942 -0.89217 -0.78933 -0.75510 -0.72238 Alpha occ. eigenvalues -- -0.64387 -0.60780 -0.59304 -0.58134 -0.57099 Alpha occ. eigenvalues -- -0.54161 -0.53756 -0.52813 -0.52365 -0.51481 Alpha occ. eigenvalues -- -0.47929 -0.47157 -0.45553 -0.43479 -0.42897 Alpha occ. eigenvalues -- -0.42137 -0.40759 -0.36917 -0.35803 Alpha virt. eigenvalues -- -0.00559 -0.00500 0.02251 0.07873 0.10019 Alpha virt. eigenvalues -- 0.10799 0.11982 0.12987 0.14352 0.14630 Alpha virt. eigenvalues -- 0.16087 0.16572 0.16677 0.17150 0.17354 Alpha virt. eigenvalues -- 0.18069 0.19068 0.20094 0.20546 0.20853 Alpha virt. eigenvalues -- 0.21215 0.21442 0.21761 0.32104 0.32626 Alpha virt. eigenvalues -- 0.32906 0.34444 0.36180 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18265 -1.11701 -1.05009 -1.02999 -0.99315 1 1 C 1S 0.04009 0.30417 0.19143 0.30537 0.16149 2 1PX -0.02444 -0.10330 -0.02733 -0.02317 -0.07770 3 1PY -0.00896 -0.05800 -0.03838 -0.06367 0.11830 4 1PZ -0.00581 -0.02871 -0.00884 -0.00726 -0.02135 5 2 C 1S 0.07430 0.32286 0.10720 0.11984 0.39412 6 1PX -0.03532 -0.01743 0.05802 0.12237 -0.05344 7 1PY -0.03333 -0.12627 -0.03749 -0.04163 -0.00871 8 1PZ -0.00398 -0.00066 0.01181 0.03227 -0.00882 9 3 C 1S 0.21584 0.36501 -0.05072 -0.19964 0.28938 10 1PX -0.06703 0.08942 0.09527 0.15584 0.02987 11 1PY -0.04724 -0.06722 0.01605 0.04218 0.20138 12 1PZ 0.01051 0.02746 0.00252 0.03215 0.01955 13 4 C 1S 0.21584 0.36501 -0.05072 -0.19964 -0.28938 14 1PX -0.06703 0.08942 0.09527 0.15584 -0.02987 15 1PY 0.04724 0.06722 -0.01605 -0.04218 0.20138 16 1PZ 0.01051 0.02746 0.00252 0.03215 -0.01955 17 5 C 1S 0.07430 0.32286 0.10720 0.11984 -0.39412 18 1PX -0.03532 -0.01743 0.05802 0.12237 0.05344 19 1PY 0.03333 0.12627 0.03749 0.04163 -0.00871 20 1PZ -0.00398 -0.00066 0.01181 0.03227 0.00882 21 6 C 1S 0.04009 0.30417 0.19143 0.30537 -0.16149 22 1PX -0.02444 -0.10330 -0.02733 -0.02317 0.07770 23 1PY 0.00896 0.05800 0.03838 0.06367 0.11830 24 1PZ -0.00581 -0.02871 -0.00884 -0.00726 0.02135 25 7 H 1S 0.08314 0.02889 -0.03480 -0.08469 0.14295 26 8 H 1S 0.00789 0.08537 0.06662 0.11361 0.06860 27 9 H 1S 0.02175 0.09214 0.03119 0.03378 0.17624 28 10 C 1S 0.25114 0.08802 -0.08976 -0.26955 0.29153 29 1PX -0.01998 0.09690 -0.04015 -0.05056 0.07619 30 1PY -0.10630 -0.02283 0.02527 0.06154 0.02355 31 1PZ 0.04567 -0.00137 -0.03303 0.02565 0.01374 32 11 C 1S 0.25114 0.08802 -0.08976 -0.26955 -0.29153 33 1PX -0.01998 0.09690 -0.04015 -0.05056 -0.07619 34 1PY 0.10630 0.02283 -0.02527 -0.06154 0.02355 35 1PZ 0.04567 -0.00137 -0.03303 0.02565 -0.01374 36 12 H 1S 0.02175 0.09214 0.03119 0.03378 -0.17625 37 13 H 1S 0.00789 0.08537 0.06662 0.11361 -0.06860 38 14 H 1S 0.08314 0.02889 -0.03480 -0.08469 -0.14295 39 15 O 1S 0.30401 -0.26733 0.61416 -0.00693 0.00000 40 1PX 0.20782 -0.12180 0.20698 -0.01705 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.02513 42 1PZ 0.08917 -0.06491 0.06396 0.05224 0.00000 43 16 O 1S 0.32972 -0.13203 -0.43869 0.49225 0.00000 44 1PX -0.02130 0.03599 -0.03142 -0.04673 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.02875 46 1PZ -0.23820 0.07939 0.15630 -0.16589 0.00000 47 17 S 1S 0.61288 -0.19482 0.02025 0.04758 0.00000 48 1PX -0.02135 0.15911 -0.31627 -0.09349 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.11723 50 1PZ 0.04262 -0.03117 -0.27985 0.29170 0.00000 51 1D 0 0.02336 -0.01100 -0.06404 0.06337 0.00000 52 1D+1 0.02379 -0.02648 0.03873 0.02087 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 -0.00934 54 1D+2 0.02821 -0.02082 0.05103 0.00118 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.01734 56 18 H 1S 0.08617 0.02905 -0.01543 -0.11978 -0.11825 57 19 H 1S 0.08617 0.02905 -0.01543 -0.11978 0.11825 6 7 8 9 10 O O O O O Eigenvalues -- -0.90942 -0.89217 -0.78933 -0.75510 -0.72238 1 1 C 1S -0.23610 0.33272 -0.09003 0.28463 -0.05738 2 1PX 0.06332 0.14047 -0.11202 0.05422 -0.11872 3 1PY -0.16646 -0.12625 0.19270 0.19161 0.06841 4 1PZ 0.01907 0.04114 -0.03210 0.01524 -0.03006 5 2 C 1S -0.28318 -0.16434 0.30608 -0.08163 0.07869 6 1PX -0.12977 0.17457 0.02245 0.31428 0.05023 7 1PY 0.01028 0.02057 0.18992 0.00628 -0.02184 8 1PZ -0.03260 0.05112 0.00741 0.08669 0.02676 9 3 C 1S 0.06274 -0.23770 -0.20057 -0.24451 -0.06647 10 1PX -0.17140 -0.18441 0.06988 -0.10213 0.09241 11 1PY 0.03992 0.05118 0.31558 -0.15651 -0.08157 12 1PZ -0.02763 -0.02737 0.02062 -0.01974 0.06795 13 4 C 1S -0.06274 -0.23770 -0.20057 0.24451 -0.06648 14 1PX 0.17140 -0.18441 0.06988 0.10213 0.09241 15 1PY 0.03992 -0.05118 -0.31558 -0.15651 0.08157 16 1PZ 0.02763 -0.02737 0.02062 0.01974 0.06796 17 5 C 1S 0.28318 -0.16434 0.30608 0.08163 0.07869 18 1PX 0.12977 0.17457 0.02245 -0.31428 0.05023 19 1PY 0.01028 -0.02057 -0.18992 0.00628 0.02184 20 1PZ 0.03260 0.05112 0.00740 -0.08669 0.02676 21 6 C 1S 0.23610 0.33272 -0.09003 -0.28463 -0.05738 22 1PX -0.06332 0.14047 -0.11202 -0.05422 -0.11872 23 1PY -0.16646 0.12625 -0.19270 0.19161 -0.06841 24 1PZ -0.01907 0.04114 -0.03210 -0.01524 -0.03006 25 7 H 1S 0.18959 0.09486 0.15803 0.11195 -0.13945 26 8 H 1S -0.11984 0.18575 -0.04228 0.21582 -0.07076 27 9 H 1S -0.12199 -0.06020 0.25085 -0.03097 0.02066 28 10 C 1S 0.39428 0.23350 0.16530 0.18075 -0.15477 29 1PX -0.01279 -0.10404 -0.07682 -0.19614 -0.16033 30 1PY 0.03148 -0.01974 0.16091 0.04866 -0.21034 31 1PZ 0.00100 -0.01000 -0.00995 -0.01678 0.11704 32 11 C 1S -0.39428 0.23350 0.16530 -0.18075 -0.15477 33 1PX 0.01279 -0.10404 -0.07682 0.19614 -0.16033 34 1PY 0.03148 0.01974 -0.16091 0.04866 0.21034 35 1PZ -0.00100 -0.01000 -0.00995 0.01678 0.11704 36 12 H 1S 0.12199 -0.06020 0.25085 0.03097 0.02066 37 13 H 1S 0.11984 0.18575 -0.04228 -0.21582 -0.07076 38 14 H 1S -0.18959 0.09486 0.15803 -0.11195 -0.13945 39 15 O 1S 0.00000 -0.22572 -0.07931 0.00000 -0.39261 40 1PX 0.00000 0.01012 0.01374 0.00000 0.21366 41 1PY 0.05358 0.00000 0.00000 0.07623 0.00000 42 1PZ 0.00000 -0.04362 -0.00436 0.00000 0.05419 43 16 O 1S 0.00000 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0.00727 0.01482 5 2 C 1S 0.06370 -0.05075 0.17628 0.00189 -0.03510 6 1PX 0.03595 -0.27105 0.00428 0.13847 -0.04177 7 1PY 0.29832 0.00679 0.23283 -0.06617 -0.17449 8 1PZ 0.02802 -0.00382 0.00299 0.16589 0.03526 9 3 C 1S 0.06803 0.06231 -0.19956 -0.07939 0.09186 10 1PX -0.21203 0.05894 0.14292 -0.14003 0.00197 11 1PY -0.00274 0.19504 -0.08537 -0.02584 0.02237 12 1PZ -0.00715 0.15058 0.04350 0.20819 0.09427 13 4 C 1S 0.06803 0.06230 0.19956 -0.07939 -0.09186 14 1PX -0.21203 0.05894 -0.14292 -0.14003 -0.00197 15 1PY 0.00274 -0.19504 -0.08537 0.02584 0.02237 16 1PZ -0.00715 0.15058 -0.04350 0.20819 -0.09427 17 5 C 1S 0.06370 -0.05075 -0.17628 0.00189 0.03510 18 1PX 0.03595 -0.27105 -0.00428 0.13847 0.04177 19 1PY -0.29832 -0.00679 0.23283 0.06617 -0.17449 20 1PZ 0.02802 -0.00382 -0.00299 0.16589 -0.03526 21 6 C 1S 0.02389 0.01168 0.18746 0.00932 -0.05661 22 1PX 0.24050 0.19084 0.14036 -0.23705 0.00049 23 1PY -0.22194 0.17936 -0.09516 -0.01796 0.01891 24 1PZ 0.07979 0.09538 0.04074 0.00727 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O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.83258 42 1PZ 0.00000 1.75436 43 16 O 1S 0.00000 0.00000 1.87839 44 1PX 0.00000 0.00000 0.00000 1.82107 45 1PY 0.00000 0.00000 0.00000 0.00000 1.83266 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.37693 47 17 S 1S 0.00000 1.22294 48 1PX 0.00000 0.00000 0.65013 49 1PY 0.00000 0.00000 0.00000 0.67464 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.65141 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D 0 0.09162 52 1D+1 0.00000 0.10713 53 1D-1 0.00000 0.00000 0.06468 54 1D+2 0.00000 0.00000 0.00000 0.03973 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.06908 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.78179 57 19 H 1S 0.00000 0.78179 Gross orbital populations: 1 1 1 C 1S 1.10589 2 1PX 1.03669 3 1PY 0.99541 4 1PZ 0.99830 5 2 C 1S 1.10595 6 1PX 0.97779 7 1PY 1.07186 8 1PZ 1.00602 9 3 C 1S 1.08472 10 1PX 0.92413 11 1PY 0.95140 12 1PZ 1.00539 13 4 C 1S 1.08472 14 1PX 0.92413 15 1PY 0.95140 16 1PZ 1.00539 17 5 C 1S 1.10595 18 1PX 0.97779 19 1PY 1.07186 20 1PZ 1.00602 21 6 C 1S 1.10589 22 1PX 1.03669 23 1PY 0.99541 24 1PZ 0.99830 25 7 H 1S 0.78117 26 8 H 1S 0.84917 27 9 H 1S 0.84299 28 10 C 1S 1.14587 29 1PX 1.15389 30 1PY 1.23601 31 1PZ 1.24805 32 11 C 1S 1.14587 33 1PX 1.15389 34 1PY 1.23601 35 1PZ 1.24805 36 12 H 1S 0.84299 37 13 H 1S 0.84917 38 14 H 1S 0.78117 39 15 O 1S 1.87767 40 1PX 1.45005 41 1PY 1.83258 42 1PZ 1.75436 43 16 O 1S 1.87839 44 1PX 1.82107 45 1PY 1.83266 46 1PZ 1.37693 47 17 S 1S 1.22294 48 1PX 0.65013 49 1PY 0.67464 50 1PZ 0.65141 51 1D 0 0.09162 52 1D+1 0.10713 53 1D-1 0.06468 54 1D+2 0.03973 55 1D-2 0.06908 56 18 H 1S 0.78179 57 19 H 1S 0.78179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136284 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.161619 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.965637 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.965638 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.161619 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136285 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 0.781170 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849167 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842990 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.783815 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.783815 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842990 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849167 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.781170 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.914662 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.909047 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.571343 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.781792 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.781792 Mulliken charges: 1 1 C -0.136284 2 C -0.161619 3 C 0.034363 4 C 0.034362 5 C -0.161619 6 C -0.136285 7 H 0.218830 8 H 0.150833 9 H 0.157010 10 C -0.783815 11 C -0.783815 12 H 0.157010 13 H 0.150833 14 H 0.218830 15 O -0.914662 16 O -0.909047 17 S 2.428657 18 H 0.218208 19 H 0.218208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014549 2 C -0.004609 3 C 0.034363 4 C 0.034362 5 C -0.004609 6 C 0.014549 10 C -0.346777 11 C -0.346777 15 O -0.914662 16 O -0.909047 17 S 2.428657 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0293 Y= 0.0000 Z= -2.8263 Tot= 4.9217 N-N= 3.438117124197D+02 E-N=-6.154604671334D+02 KE=-3.452476161148D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.182649 -1.019419 2 O -1.117010 -1.071301 3 O -1.050095 -0.881568 4 O -1.029988 -0.958568 5 O -0.993153 -1.000513 6 O -0.909423 -0.916025 7 O -0.892166 -0.867319 8 O -0.789333 -0.778275 9 O -0.755099 -0.733734 10 O -0.722379 -0.652395 11 O -0.643867 -0.624516 12 O -0.607805 -0.550777 13 O -0.593040 -0.583327 14 O -0.581343 -0.516879 15 O -0.570993 -0.519912 16 O -0.541609 -0.520617 17 O -0.537561 -0.442652 18 O -0.528132 -0.467829 19 O -0.523648 -0.490125 20 O -0.514811 -0.400783 21 O -0.479293 -0.463642 22 O -0.471574 -0.437406 23 O -0.455533 -0.435069 24 O -0.434793 -0.306350 25 O -0.428968 -0.267195 26 O -0.421371 -0.259583 27 O -0.407589 -0.314929 28 O -0.369169 -0.392952 29 O -0.358031 -0.388722 30 V -0.005587 -0.287894 31 V -0.005000 -0.283295 32 V 0.022514 -0.195272 33 V 0.078729 -0.242237 34 V 0.100188 -0.194505 35 V 0.107988 -0.129650 36 V 0.119817 -0.206758 37 V 0.129874 -0.117936 38 V 0.143522 -0.104289 39 V 0.146303 -0.225940 40 V 0.160870 -0.201555 41 V 0.165717 -0.168270 42 V 0.166766 -0.212039 43 V 0.171500 -0.213308 44 V 0.173535 -0.247207 45 V 0.180689 -0.209605 46 V 0.190676 -0.249881 47 V 0.200939 -0.259146 48 V 0.205465 -0.264605 49 V 0.208531 -0.260143 50 V 0.212146 -0.235212 51 V 0.214417 -0.230348 52 V 0.217607 -0.198867 53 V 0.321040 -0.119102 54 V 0.326261 -0.117842 55 V 0.329062 -0.113563 56 V 0.344438 -0.077043 57 V 0.361797 -0.040263 Total kinetic energy from orbitals=-3.452476161148D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001044912 -0.000044694 -0.001841533 2 6 -0.000622480 0.000114645 -0.000103829 3 6 -0.000296706 -0.000024727 0.001312598 4 6 -0.000297219 0.000024804 0.001312511 5 6 -0.000622266 -0.000115591 -0.000103922 6 6 -0.001044619 0.000044990 -0.001841769 7 1 -0.000029352 0.000060504 0.000209942 8 1 -0.000063372 0.000020066 -0.000290010 9 1 -0.000050482 0.000010370 -0.000008586 10 6 -0.000239829 -0.000176818 0.001730552 11 6 -0.000239477 0.000177159 0.001730805 12 1 -0.000050571 -0.000009841 -0.000008544 13 1 -0.000063370 -0.000020182 -0.000289974 14 1 -0.000029402 -0.000060634 0.000209802 15 8 -0.000714803 -0.000000015 -0.002886309 16 8 0.003967368 -0.000000023 0.000225614 17 16 0.001558132 -0.000000047 0.000243807 18 1 -0.000058342 0.000102001 0.000199418 19 1 -0.000058296 -0.000101966 0.000199427 ------------------------------------------------------------------- Cartesian Forces: Max 0.003967368 RMS 0.000908933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003662946 RMS 0.001393220 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00832 0.01228 0.01484 0.01630 0.02070 Eigenvalues --- 0.02097 0.02102 0.02132 0.02154 0.02163 Eigenvalues --- 0.03262 0.05214 0.05854 0.05965 0.06669 Eigenvalues --- 0.07298 0.07944 0.08018 0.08271 0.09656 Eigenvalues --- 0.10521 0.12497 0.15989 0.15989 0.15999 Eigenvalues --- 0.15999 0.21987 0.22297 0.22466 0.22740 Eigenvalues --- 0.23763 0.25878 0.26298 0.31015 0.32493 Eigenvalues --- 0.33057 0.33057 0.33130 0.33130 0.34857 Eigenvalues --- 0.34857 0.35032 0.35032 0.37825 0.41735 Eigenvalues --- 0.43732 0.45666 0.46430 0.47187 0.97944 Eigenvalues --- 0.99085 RFO step: Lambda=-5.76457885D-03 EMin= 8.31549412D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09770764 RMS(Int)= 0.00479175 Iteration 2 RMS(Cart)= 0.00618238 RMS(Int)= 0.00045470 Iteration 3 RMS(Cart)= 0.00000828 RMS(Int)= 0.00045466 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65386 0.00034 0.00000 0.00053 0.00046 2.65432 R2 2.63546 -0.00010 0.00000 -0.00063 -0.00076 2.63470 R3 2.05908 -0.00003 0.00000 -0.00009 -0.00009 2.05900 R4 2.62588 0.00101 0.00000 0.00232 0.00238 2.62826 R5 2.05623 -0.00001 0.00000 -0.00003 -0.00003 2.05620 R6 2.69395 0.00048 0.00000 -0.00110 -0.00059 2.69335 R7 2.82493 0.00199 0.00000 0.00456 0.00472 2.82965 R8 2.62588 0.00101 0.00000 0.00232 0.00238 2.62826 R9 2.82493 0.00199 0.00000 0.00456 0.00472 2.82965 R10 2.65386 0.00034 0.00000 0.00053 0.00046 2.65432 R11 2.05622 -0.00001 0.00000 -0.00003 -0.00003 2.05620 R12 2.05908 -0.00003 0.00000 -0.00009 -0.00009 2.05900 R13 2.08824 0.00005 0.00000 0.00014 0.00014 2.08838 R14 3.38081 0.00071 0.00000 0.00560 0.00532 3.38614 R15 2.08952 -0.00018 0.00000 -0.00054 -0.00054 2.08898 R16 2.08824 0.00005 0.00000 0.00013 0.00013 2.08838 R17 3.38081 0.00071 0.00000 0.00560 0.00532 3.38614 R18 2.08952 -0.00018 0.00000 -0.00054 -0.00054 2.08898 R19 2.72707 0.00046 0.00000 0.00047 0.00047 2.72754 R20 2.73174 -0.00019 0.00000 -0.00019 -0.00019 2.73154 A1 2.10621 -0.00014 0.00000 -0.00120 -0.00124 2.10496 A2 2.08346 0.00008 0.00000 0.00066 0.00068 2.08414 A3 2.09345 0.00006 0.00000 0.00055 0.00057 2.09402 A4 2.07692 0.00059 0.00000 0.00373 0.00342 2.08034 A5 2.09899 -0.00030 0.00000 -0.00116 -0.00169 2.09730 A6 2.10673 -0.00024 0.00000 -0.00083 -0.00136 2.10537 A7 2.09959 -0.00042 0.00000 -0.00150 -0.00171 2.09788 A8 2.18913 0.00194 0.00000 0.00501 0.00435 2.19349 A9 1.98427 -0.00129 0.00000 0.00576 0.00450 1.98876 A10 2.09959 -0.00042 0.00000 -0.00150 -0.00171 2.09788 A11 1.98427 -0.00129 0.00000 0.00576 0.00450 1.98876 A12 2.18913 0.00194 0.00000 0.00501 0.00435 2.19349 A13 2.07691 0.00059 0.00000 0.00373 0.00342 2.08034 A14 2.10673 -0.00024 0.00000 -0.00083 -0.00136 2.10537 A15 2.09899 -0.00030 0.00000 -0.00116 -0.00169 2.09730 A16 2.10621 -0.00014 0.00000 -0.00120 -0.00124 2.10496 A17 2.09345 0.00006 0.00000 0.00055 0.00057 2.09402 A18 2.08346 0.00008 0.00000 0.00066 0.00069 2.08414 A19 1.96953 0.00058 0.00000 0.01304 0.01264 1.98217 A20 1.74978 0.00366 0.00000 0.03672 0.03518 1.78496 A21 1.96732 -0.00297 0.00000 -0.02926 -0.02855 1.93877 A22 1.98573 -0.00018 0.00000 0.01050 0.01042 1.99616 A23 1.82134 0.00061 0.00000 -0.00535 -0.00543 1.81592 A24 1.97659 -0.00187 0.00000 -0.02620 -0.02591 1.95068 A25 1.96953 0.00058 0.00000 0.01304 0.01264 1.98217 A26 1.74978 0.00366 0.00000 0.03672 0.03518 1.78496 A27 1.96732 -0.00297 0.00000 -0.02926 -0.02855 1.93877 A28 1.98573 -0.00018 0.00000 0.01050 0.01042 1.99616 A29 1.82134 0.00061 0.00000 -0.00535 -0.00543 1.81592 A30 1.97659 -0.00187 0.00000 -0.02620 -0.02591 1.95068 A31 1.64881 -0.00246 0.00000 0.01052 0.00814 1.65695 A32 1.94541 0.00007 0.00000 -0.01409 -0.01353 1.93188 A33 1.90097 0.00148 0.00000 0.01351 0.01395 1.91493 A34 1.94541 0.00007 0.00000 -0.01409 -0.01353 1.93188 A35 1.90097 0.00148 0.00000 0.01351 0.01395 1.91492 A36 2.07467 -0.00089 0.00000 -0.00522 -0.00552 2.06915 D1 0.03302 -0.00107 0.00000 -0.03583 -0.03593 -0.00292 D2 3.13907 0.00043 0.00000 0.01976 0.01965 -3.12446 D3 -3.09551 -0.00104 0.00000 -0.03722 -0.03725 -3.13276 D4 0.01055 0.00047 0.00000 0.01838 0.01834 0.02889 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.12845 0.00004 0.00000 -0.00139 -0.00132 -3.12978 D7 3.12845 -0.00004 0.00000 0.00139 0.00132 3.12978 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.03289 0.00107 0.00000 0.03570 0.03579 0.00290 D10 2.94578 0.00281 0.00000 0.10976 0.10953 3.05531 D11 -3.13879 -0.00044 0.00000 -0.02014 -0.02005 3.12435 D12 -0.16012 0.00129 0.00000 0.05392 0.05369 -0.10643 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.99675 0.00182 0.00000 0.06587 0.06559 3.06234 D15 -2.99675 -0.00182 0.00000 -0.06587 -0.06559 -3.06234 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.40512 -0.00061 0.00000 -0.09396 -0.09404 -0.49915 D18 -2.52367 -0.00287 0.00000 -0.13465 -0.13540 -2.65906 D19 1.65278 -0.00148 0.00000 -0.11220 -0.11219 1.54060 D20 2.58294 0.00107 0.00000 -0.02476 -0.02483 2.55811 D21 0.46439 -0.00119 0.00000 -0.06545 -0.06619 0.39820 D22 -1.64235 0.00020 0.00000 -0.04300 -0.04298 -1.68533 D23 0.03289 -0.00107 0.00000 -0.03570 -0.03579 -0.00290 D24 3.13878 0.00044 0.00000 0.02014 0.02005 -3.12435 D25 -2.94578 -0.00281 0.00000 -0.10976 -0.10953 -3.05531 D26 0.16012 -0.00129 0.00000 -0.05392 -0.05369 0.10643 D27 -2.58294 -0.00107 0.00000 0.02476 0.02483 -2.55811 D28 -0.46439 0.00119 0.00000 0.06546 0.06619 -0.39820 D29 1.64235 -0.00020 0.00000 0.04301 0.04298 1.68532 D30 0.40511 0.00061 0.00000 0.09396 0.09404 0.49915 D31 2.52366 0.00287 0.00000 0.13466 0.13540 2.65906 D32 -1.65279 0.00148 0.00000 0.11220 0.11219 -1.54060 D33 -0.03302 0.00107 0.00000 0.03584 0.03594 0.00292 D34 3.09551 0.00104 0.00000 0.03722 0.03725 3.13276 D35 -3.13908 -0.00043 0.00000 -0.01976 -0.01965 3.12446 D36 -0.01055 -0.00047 0.00000 -0.01838 -0.01834 -0.02889 D37 -0.64855 0.00238 0.00000 0.09664 0.09674 -0.55181 D38 -2.65844 0.00344 0.00000 0.11112 0.11156 -2.54688 D39 1.30186 0.00332 0.00000 0.11842 0.11850 1.42035 D40 -2.75550 -0.00050 0.00000 0.05340 0.05319 -2.70232 D41 1.51780 0.00057 0.00000 0.06788 0.06800 1.58580 D42 -0.80510 0.00045 0.00000 0.07518 0.07494 -0.73016 D43 1.45152 0.00022 0.00000 0.07214 0.07182 1.52334 D44 -0.55837 0.00128 0.00000 0.08662 0.08664 -0.47173 D45 -2.88126 0.00116 0.00000 0.09392 0.09358 -2.78769 D46 0.64855 -0.00238 0.00000 -0.09664 -0.09674 0.55181 D47 2.65844 -0.00344 0.00000 -0.11112 -0.11156 2.54688 D48 -1.30185 -0.00332 0.00000 -0.11842 -0.11850 -1.42035 D49 2.75550 0.00050 0.00000 -0.05340 -0.05319 2.70232 D50 -1.51780 -0.00057 0.00000 -0.06788 -0.06800 -1.58580 D51 0.80510 -0.00045 0.00000 -0.07518 -0.07494 0.73016 D52 -1.45152 -0.00022 0.00000 -0.07214 -0.07182 -1.52334 D53 0.55837 -0.00128 0.00000 -0.08662 -0.08664 0.47173 D54 2.88126 -0.00116 0.00000 -0.09392 -0.09358 2.78769 Item Value Threshold Converged? Maximum Force 0.003663 0.000450 NO RMS Force 0.001393 0.000300 NO Maximum Displacement 0.554121 0.001800 NO RMS Displacement 0.097271 0.001200 NO Predicted change in Energy=-3.764705D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.055078 -0.697106 0.160873 2 6 0 -1.869302 -1.412229 -0.074602 3 6 0 -0.690969 -0.712633 -0.312226 4 6 0 -0.690968 0.712627 -0.312245 5 6 0 -1.869298 1.412232 -0.074638 6 6 0 -3.055076 0.697118 0.160856 7 1 0 0.794678 -2.272361 0.071135 8 1 0 -3.978568 -1.241534 0.355645 9 1 0 -1.880550 -2.500171 -0.088789 10 6 0 0.667716 -1.320433 -0.475682 11 6 0 0.667719 1.320419 -0.475718 12 1 0 -1.880543 2.500173 -0.088852 13 1 0 -3.978564 1.241554 0.355614 14 1 0 0.794685 2.272361 0.071073 15 8 0 2.978560 -0.000013 -0.670479 16 8 0 1.813089 0.000019 1.522410 17 16 0 1.744780 -0.000001 0.078554 18 1 0 0.858644 1.589540 -1.530764 19 1 0 0.858641 -1.589584 -1.530720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404605 0.000000 3 C 2.411032 1.390815 0.000000 4 C 2.792885 2.441302 1.425260 0.000000 5 C 2.431223 2.824460 2.441302 1.390815 0.000000 6 C 1.394225 2.431223 2.792885 2.411032 1.404605 7 H 4.160542 2.803187 2.187891 3.356230 4.549092 8 H 1.089574 2.159457 3.396188 3.882414 3.417109 9 H 2.166308 1.088093 2.158777 3.433236 3.912445 10 C 3.827915 2.570166 1.497386 2.450728 3.750298 11 C 4.281924 3.750298 2.450727 1.497386 2.570166 12 H 3.415332 3.912444 3.433236 2.158777 1.088093 13 H 2.156190 3.417109 3.882414 3.396188 2.159457 14 H 4.862764 4.549093 3.356230 2.187891 2.803187 15 O 6.130406 5.084406 3.755213 3.755213 5.084406 16 O 5.102825 4.254984 3.184976 3.184975 4.254983 17 S 4.850914 3.883224 2.567767 2.567767 3.883224 18 H 4.838141 4.309607 3.030864 2.157559 3.097323 19 H 4.356053 3.097322 2.157559 3.030865 4.309608 6 7 8 9 10 6 C 0.000000 7 H 4.862763 0.000000 8 H 2.156189 4.891568 0.000000 9 H 3.415332 2.689669 2.486638 0.000000 10 C 4.281924 1.105123 4.720730 2.834630 0.000000 11 C 3.827915 3.636376 5.370545 4.608720 2.640852 12 H 2.166308 5.473526 4.312732 5.000344 4.608719 13 H 1.089574 5.934001 2.483088 4.312733 5.370545 14 H 4.160542 4.544722 5.934002 5.473528 3.636377 15 O 6.130406 3.237730 7.141144 5.495463 2.668606 16 O 5.102824 2.882198 6.037059 4.742350 2.654778 17 S 4.850914 2.463000 5.863011 4.407025 1.791866 18 H 4.356053 4.181441 5.913725 5.129153 3.101224 19 H 4.838142 1.742474 5.203662 3.226686 1.105441 11 12 13 14 15 11 C 0.000000 12 H 2.834630 0.000000 13 H 4.720729 2.486638 0.000000 14 H 1.105123 2.689669 4.891568 0.000000 15 O 2.668606 5.495462 7.141144 3.237730 0.000000 16 O 2.654777 4.742347 6.037058 2.882198 2.483362 17 S 1.791866 4.407024 5.863010 2.463000 1.443352 18 H 1.105441 3.226687 5.203662 1.742474 2.785823 19 H 3.101225 5.129155 5.913726 4.181442 2.785823 16 17 18 19 16 O 0.000000 17 S 1.445471 0.000000 18 H 3.572032 2.429358 0.000000 19 H 3.572032 2.429358 3.179124 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.038899 0.697112 0.171046 2 6 0 1.851531 1.412230 -0.056283 3 6 0 0.671595 0.712630 -0.285793 4 6 0 0.671595 -0.712630 -0.285794 5 6 0 1.851531 -1.412230 -0.056283 6 6 0 3.038899 -0.697112 0.171046 7 1 0 -0.811385 2.272361 0.107750 8 1 0 3.963705 1.241543 0.359459 9 1 0 1.862681 2.500172 -0.070560 10 6 0 -0.688183 1.320426 -0.439915 11 6 0 -0.688183 -1.320425 -0.439918 12 1 0 1.862680 -2.500172 -0.070560 13 1 0 3.963705 -1.241544 0.359460 14 1 0 -0.811386 -2.272361 0.107745 15 8 0 -3.000310 0.000001 -0.618808 16 8 0 -1.819794 -0.000002 1.566018 17 16 0 -1.761410 0.000000 0.121727 18 1 0 -0.886354 -1.589560 -1.493623 19 1 0 -0.886355 1.589564 -1.493619 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4932400 0.7005492 0.6252816 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2777827678 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels Alder\products_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.000000 0.010275 0.000000 Ang= 1.18 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) = -0.955340821651E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9972 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 0.000107611 -0.000236468 0.000011120 2 6 0.000104973 0.000400779 -0.003595250 3 6 0.002226462 0.000071029 0.002609347 4 6 0.002226421 -0.000070994 0.002609333 5 6 0.000105043 -0.000401072 -0.003595274 6 6 0.000107638 0.000236540 0.000011123 7 1 -0.000575714 0.001458890 0.001203387 8 1 0.000025451 -0.000015087 -0.000206323 9 1 0.000290764 -0.000044671 0.001176018 10 6 -0.001174250 0.002748543 0.001087832 11 6 -0.001174149 -0.002748469 0.001087993 12 1 0.000290724 0.000044874 0.001176009 13 1 0.000025413 0.000015047 -0.000206325 14 1 -0.000575743 -0.001458919 0.001203385 15 8 -0.000480607 -0.000000032 -0.003096037 16 8 0.001692396 -0.000000037 -0.001540087 17 16 -0.004289631 0.000000057 0.002444716 18 1 0.000533595 0.001441915 -0.001190510 19 1 0.000533603 -0.001441926 -0.001190457 ------------------------------------------------------------------- Cartesian Forces: Max 0.004289631 RMS 0.001498183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002793537 RMS 0.000843326 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.21D-03 DEPred=-3.76D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.38D-01 DXNew= 5.0454D-01 1.6143D+00 Trust test= 1.12D+00 RLast= 5.38D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00507 0.01194 0.01360 0.01600 0.02051 Eigenvalues --- 0.02096 0.02102 0.02115 0.02153 0.02375 Eigenvalues --- 0.03158 0.05152 0.05858 0.05969 0.06715 Eigenvalues --- 0.07523 0.08190 0.08262 0.08369 0.09625 Eigenvalues --- 0.10461 0.12685 0.15996 0.15997 0.15999 Eigenvalues --- 0.16000 0.22000 0.22468 0.22888 0.22959 Eigenvalues --- 0.24314 0.26006 0.26885 0.31185 0.32955 Eigenvalues --- 0.33057 0.33121 0.33130 0.34783 0.34857 Eigenvalues --- 0.34859 0.35032 0.35033 0.38043 0.41741 Eigenvalues --- 0.43788 0.45722 0.46436 0.47417 0.98001 Eigenvalues --- 0.99101 RFO step: Lambda=-3.09418738D-03 EMin= 5.06909107D-03 Quartic linear search produced a step of 1.03353. Iteration 1 RMS(Cart)= 0.13282454 RMS(Int)= 0.00924886 Iteration 2 RMS(Cart)= 0.01165129 RMS(Int)= 0.00143445 Iteration 3 RMS(Cart)= 0.00003441 RMS(Int)= 0.00143419 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00143419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65432 -0.00021 0.00048 -0.00147 -0.00104 2.65328 R2 2.63470 0.00013 -0.00078 0.00045 -0.00042 2.63428 R3 2.05900 -0.00005 -0.00009 -0.00021 -0.00030 2.05870 R4 2.62826 -0.00101 0.00246 -0.00528 -0.00278 2.62548 R5 2.05620 0.00003 -0.00003 0.00016 0.00013 2.05633 R6 2.69335 -0.00103 -0.00061 -0.00658 -0.00571 2.68765 R7 2.82965 -0.00279 0.00487 -0.02046 -0.01500 2.81464 R8 2.62826 -0.00101 0.00246 -0.00528 -0.00278 2.62548 R9 2.82965 -0.00279 0.00487 -0.02046 -0.01500 2.81464 R10 2.65432 -0.00021 0.00048 -0.00147 -0.00104 2.65328 R11 2.05620 0.00003 -0.00003 0.00016 0.00013 2.05633 R12 2.05900 -0.00005 -0.00009 -0.00021 -0.00030 2.05870 R13 2.08838 -0.00073 0.00014 -0.00414 -0.00400 2.08438 R14 3.38614 -0.00277 0.00550 -0.01895 -0.01448 3.37166 R15 2.08898 0.00158 -0.00056 0.00918 0.00863 2.09761 R16 2.08838 -0.00073 0.00014 -0.00414 -0.00400 2.08438 R17 3.38614 -0.00277 0.00550 -0.01895 -0.01448 3.37166 R18 2.08898 0.00158 -0.00056 0.00918 0.00863 2.09761 R19 2.72754 0.00120 0.00048 0.00192 0.00241 2.72995 R20 2.73154 -0.00146 -0.00020 -0.00263 -0.00283 2.72871 A1 2.10496 -0.00018 -0.00128 -0.00061 -0.00185 2.10311 A2 2.08414 0.00004 0.00071 -0.00025 0.00044 2.08458 A3 2.09402 0.00013 0.00059 0.00089 0.00145 2.09547 A4 2.08034 -0.00008 0.00354 -0.00109 0.00215 2.08249 A5 2.09730 0.00010 -0.00174 0.00184 -0.00047 2.09683 A6 2.10537 -0.00001 -0.00140 0.00044 -0.00154 2.10382 A7 2.09788 0.00026 -0.00177 0.00178 -0.00032 2.09756 A8 2.19349 -0.00003 0.00450 -0.00909 -0.00541 2.18808 A9 1.98876 -0.00017 0.00465 0.00857 0.00878 1.99754 A10 2.09788 0.00026 -0.00177 0.00178 -0.00032 2.09756 A11 1.98876 -0.00017 0.00465 0.00857 0.00878 1.99754 A12 2.19349 -0.00003 0.00450 -0.00909 -0.00541 2.18808 A13 2.08034 -0.00008 0.00354 -0.00109 0.00215 2.08249 A14 2.10537 -0.00001 -0.00140 0.00044 -0.00154 2.10382 A15 2.09730 0.00010 -0.00174 0.00184 -0.00047 2.09683 A16 2.10496 -0.00018 -0.00128 -0.00061 -0.00185 2.10311 A17 2.09402 0.00013 0.00059 0.00089 0.00145 2.09547 A18 2.08414 0.00004 0.00071 -0.00025 0.00044 2.08458 A19 1.98217 0.00016 0.01307 -0.01576 -0.00203 1.98014 A20 1.78496 0.00049 0.03636 0.00373 0.03477 1.81973 A21 1.93877 -0.00058 -0.02950 0.01126 -0.01628 1.92250 A22 1.99616 -0.00022 0.01077 -0.01433 -0.00242 1.99374 A23 1.81592 0.00028 -0.00561 0.00516 -0.00122 1.81470 A24 1.95068 -0.00019 -0.02678 0.01061 -0.01510 1.93557 A25 1.98217 0.00016 0.01307 -0.01576 -0.00203 1.98014 A26 1.78496 0.00049 0.03636 0.00373 0.03477 1.81973 A27 1.93877 -0.00058 -0.02950 0.01126 -0.01628 1.92250 A28 1.99616 -0.00022 0.01077 -0.01433 -0.00242 1.99374 A29 1.81592 0.00028 -0.00561 0.00516 -0.00122 1.81470 A30 1.95068 -0.00019 -0.02678 0.01061 -0.01510 1.93557 A31 1.65695 -0.00004 0.00841 0.02143 0.02141 1.67836 A32 1.93188 -0.00066 -0.01399 -0.01391 -0.02574 1.90614 A33 1.91493 0.00042 0.01442 0.00094 0.01682 1.93175 A34 1.93188 -0.00066 -0.01399 -0.01391 -0.02574 1.90614 A35 1.91492 0.00042 0.01442 0.00094 0.01682 1.93175 A36 2.06915 0.00042 -0.00570 0.00719 0.00038 2.06953 D1 -0.00292 0.00001 -0.03714 0.03243 -0.00500 -0.00791 D2 -3.12446 -0.00034 0.02031 -0.03541 -0.01539 -3.13985 D3 -3.13276 0.00000 -0.03850 0.02914 -0.00945 3.14097 D4 0.02889 -0.00035 0.01895 -0.03870 -0.01985 0.00904 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.12978 0.00000 -0.00137 -0.00330 -0.00448 -3.13425 D7 3.12978 0.00000 0.00137 0.00330 0.00448 3.13425 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00290 -0.00001 0.03699 -0.03229 0.00499 0.00789 D10 3.05531 0.00075 0.11320 -0.01361 0.09892 -3.12896 D11 3.12435 0.00035 -0.02072 0.03588 0.01544 3.13979 D12 -0.10643 0.00110 0.05549 0.05456 0.10937 0.00294 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.06234 0.00068 0.06779 0.01577 0.08350 -3.13734 D15 -3.06234 -0.00068 -0.06779 -0.01577 -0.08350 3.13734 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.49915 -0.00109 -0.09719 -0.08213 -0.17990 -0.67905 D18 -2.65906 -0.00123 -0.13994 -0.05839 -0.19964 -2.85870 D19 1.54060 -0.00102 -0.11595 -0.07815 -0.19370 1.34690 D20 2.55811 -0.00035 -0.02566 -0.06471 -0.09107 2.46704 D21 0.39820 -0.00050 -0.06841 -0.04097 -0.11080 0.28740 D22 -1.68533 -0.00029 -0.04442 -0.06073 -0.10486 -1.79019 D23 -0.00290 0.00001 -0.03699 0.03229 -0.00498 -0.00789 D24 -3.12435 -0.00035 0.02072 -0.03588 -0.01544 -3.13979 D25 -3.05531 -0.00075 -0.11320 0.01361 -0.09892 3.12896 D26 0.10643 -0.00110 -0.05549 -0.05456 -0.10937 -0.00294 D27 -2.55811 0.00035 0.02566 0.06471 0.09107 -2.46704 D28 -0.39820 0.00050 0.06841 0.04097 0.11080 -0.28740 D29 1.68532 0.00029 0.04442 0.06073 0.10486 1.79019 D30 0.49915 0.00109 0.09719 0.08213 0.17990 0.67905 D31 2.65906 0.00123 0.13994 0.05839 0.19964 2.85870 D32 -1.54060 0.00102 0.11595 0.07815 0.19370 -1.34690 D33 0.00292 -0.00001 0.03714 -0.03243 0.00500 0.00791 D34 3.13276 0.00000 0.03850 -0.02914 0.00945 -3.14097 D35 3.12446 0.00034 -0.02031 0.03540 0.01540 3.13985 D36 -0.02889 0.00035 -0.01895 0.03870 0.01985 -0.00904 D37 -0.55181 0.00070 0.09998 0.05510 0.15526 -0.39655 D38 -2.54688 0.00162 0.11530 0.06440 0.18089 -2.36599 D39 1.42035 0.00124 0.12247 0.06549 0.18783 1.60818 D40 -2.70232 0.00029 0.05497 0.07992 0.13482 -2.56750 D41 1.58580 0.00121 0.07028 0.08922 0.16045 1.74625 D42 -0.73016 0.00084 0.07745 0.09031 0.16739 -0.56276 D43 1.52334 0.00021 0.07423 0.07545 0.14878 1.67212 D44 -0.47173 0.00113 0.08954 0.08475 0.17442 -0.29731 D45 -2.78769 0.00076 0.09671 0.08584 0.18136 -2.60633 D46 0.55181 -0.00070 -0.09999 -0.05510 -0.15526 0.39655 D47 2.54688 -0.00162 -0.11530 -0.06440 -0.18089 2.36599 D48 -1.42035 -0.00124 -0.12247 -0.06549 -0.18783 -1.60818 D49 2.70232 -0.00029 -0.05497 -0.07992 -0.13482 2.56750 D50 -1.58580 -0.00121 -0.07028 -0.08922 -0.16045 -1.74625 D51 0.73016 -0.00084 -0.07746 -0.09031 -0.16739 0.56276 D52 -1.52334 -0.00021 -0.07423 -0.07545 -0.14878 -1.67212 D53 0.47173 -0.00113 -0.08954 -0.08475 -0.17442 0.29732 D54 2.78769 -0.00076 -0.09671 -0.08584 -0.18136 2.60633 Item Value Threshold Converged? Maximum Force 0.002794 0.000450 NO RMS Force 0.000843 0.000300 NO Maximum Displacement 0.662386 0.001800 NO RMS Displacement 0.132364 0.001200 NO Predicted change in Energy=-2.817447D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.080893 -0.696996 0.071182 2 6 0 -1.878481 -1.409595 -0.062149 3 6 0 -0.685887 -0.711122 -0.204055 4 6 0 -0.685885 0.711118 -0.204074 5 6 0 -1.878477 1.409598 -0.062186 6 6 0 -3.080891 0.697005 0.071163 7 1 0 0.809108 -2.228714 0.248390 8 1 0 -4.017236 -1.242715 0.181986 9 1 0 -1.885452 -2.497733 -0.063010 10 6 0 0.659791 -1.327623 -0.369961 11 6 0 0.659795 1.327611 -0.369996 12 1 0 -1.885446 2.497737 -0.063075 13 1 0 -4.017232 1.242730 0.181954 14 1 0 0.809113 2.228718 0.248331 15 8 0 2.850609 -0.000017 -1.006036 16 8 0 2.163608 0.000015 1.380496 17 16 0 1.798144 -0.000003 -0.016462 18 1 0 0.787656 1.692322 -1.410549 19 1 0 0.787652 -1.692361 -1.410504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404055 0.000000 3 C 2.410811 1.389345 0.000000 4 C 2.791883 2.437181 1.422241 0.000000 5 C 2.429265 2.819193 2.437181 1.389345 0.000000 6 C 1.394001 2.429265 2.791883 2.410810 1.404055 7 H 4.184456 2.826751 2.177797 3.329015 4.533970 8 H 1.089415 2.159103 3.395512 3.881289 3.415944 9 H 2.165581 1.088161 2.156578 3.428642 3.907337 10 C 3.819033 2.558181 1.489446 2.448434 3.745652 11 C 4.276262 3.745652 2.448435 1.489446 2.558181 12 H 3.413712 3.907338 3.428643 2.156579 1.088162 13 H 2.156742 3.415944 3.881289 3.395512 2.159103 14 H 4.870660 4.533970 3.329015 2.177797 2.826751 15 O 6.068682 5.024154 3.695356 3.695356 5.024154 16 O 5.450222 4.517378 3.337086 3.337086 4.517378 17 S 4.929349 3.937843 2.590616 2.590616 3.937842 18 H 4.782262 4.306780 3.066513 2.142351 3.001047 19 H 4.260491 3.001047 2.142351 3.066513 4.306780 6 7 8 9 10 6 C 0.000000 7 H 4.870660 0.000000 8 H 2.156742 4.926479 0.000000 9 H 3.413712 2.725802 2.485879 0.000000 10 C 4.276262 1.103004 4.710248 2.818092 0.000000 11 C 3.819033 3.612775 5.365247 4.604974 2.655235 12 H 2.165581 5.449492 4.312257 4.995470 4.604974 13 H 1.089415 5.945494 2.485445 4.312257 5.365247 14 H 4.184455 4.457432 5.945494 5.449492 3.612775 15 O 6.068682 3.272370 7.079760 5.436742 2.639472 16 O 5.450222 2.843162 6.417448 4.971655 2.662366 17 S 4.929349 2.452650 5.949988 4.450810 1.784204 18 H 4.260491 4.257588 5.851290 5.149556 3.196754 19 H 4.782263 1.743578 5.081845 3.099976 1.110005 11 12 13 14 15 11 C 0.000000 12 H 2.818092 0.000000 13 H 4.710248 2.485879 0.000000 14 H 1.103004 2.725802 4.926479 0.000000 15 O 2.639472 5.436743 7.079759 3.272370 0.000000 16 O 2.662366 4.971655 6.417448 2.843162 2.483447 17 S 1.784204 4.450810 5.949988 2.452650 1.444625 18 H 1.110005 3.099976 5.081845 1.743578 2.698781 19 H 3.196755 5.149557 5.851290 4.257588 2.698781 16 17 18 19 16 O 0.000000 17 S 1.443972 0.000000 18 H 3.542186 2.414234 0.000000 19 H 3.542186 2.414234 3.384683 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.087735 0.697000 0.094541 2 6 0 1.883455 1.409596 -0.020733 3 6 0 0.688867 0.711120 -0.144711 4 6 0 0.688867 -0.711120 -0.144711 5 6 0 1.883455 -1.409596 -0.020733 6 6 0 3.087735 -0.697001 0.094541 7 1 0 -0.799170 2.228716 0.330107 8 1 0 4.025635 1.242722 0.191269 9 1 0 1.890412 2.497735 -0.021713 10 6 0 -0.659151 1.327617 -0.290404 11 6 0 -0.659152 -1.327617 -0.290404 12 1 0 1.890412 -2.497735 -0.021713 13 1 0 4.025635 -1.242722 0.191269 14 1 0 -0.799170 -2.228716 0.330107 15 8 0 -2.859270 0.000000 -0.893501 16 8 0 -2.136518 0.000000 1.482450 17 16 0 -1.792067 0.000000 0.080162 18 1 0 -0.802619 -1.692341 -1.328915 19 1 0 -0.802619 1.692342 -1.328915 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274078 0.6838968 0.6092387 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 341.5816619345 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels Alder\products_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.000000 0.013108 0.000000 Ang= 1.50 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) = -0.989125843928E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9971 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 -0.000223580 -0.000239291 0.000646814 2 6 -0.001099179 -0.001126547 -0.000835144 3 6 -0.000039017 0.001076702 0.000020212 4 6 -0.000038871 -0.001076695 0.000020260 5 6 -0.001099233 0.001126818 -0.000835152 6 6 -0.000223678 0.000239226 0.000646866 7 1 -0.000086315 0.000055898 0.002036523 8 1 -0.000037773 0.000011548 -0.000165779 9 1 -0.000027401 -0.000185378 0.000332721 10 6 0.001532910 0.000177371 -0.000649401 11 6 0.001532787 -0.000177505 -0.000649468 12 1 -0.000027373 0.000185187 0.000332695 13 1 -0.000037767 -0.000011522 -0.000165797 14 1 -0.000086290 -0.000055795 0.002036588 15 8 0.001131180 -0.000000036 -0.002250433 16 8 -0.000428980 -0.000000004 -0.000443238 17 16 -0.002089103 0.000000037 0.001120361 18 1 0.000673852 0.001899776 -0.000599341 19 1 0.000673832 -0.001899791 -0.000599286 ------------------------------------------------------------------- Cartesian Forces: Max 0.002250433 RMS 0.000890343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002365665 RMS 0.000670774 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 DE= -3.38D-03 DEPred=-2.82D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 9.21D-01 DXNew= 8.4853D-01 2.7630D+00 Trust test= 1.20D+00 RLast= 9.21D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00279 0.01155 0.01400 0.01589 0.02052 Eigenvalues --- 0.02096 0.02102 0.02139 0.02153 0.02364 Eigenvalues --- 0.03088 0.05362 0.05941 0.05943 0.06736 Eigenvalues --- 0.07786 0.08452 0.08518 0.08619 0.09449 Eigenvalues --- 0.10582 0.12996 0.15999 0.15999 0.16000 Eigenvalues --- 0.16002 0.22000 0.22527 0.23401 0.23515 Eigenvalues --- 0.24618 0.26261 0.26990 0.31409 0.33016 Eigenvalues --- 0.33057 0.33130 0.33194 0.34856 0.34857 Eigenvalues --- 0.35032 0.35032 0.35515 0.38339 0.41739 Eigenvalues --- 0.43847 0.45741 0.46437 0.47925 0.97980 Eigenvalues --- 0.99114 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.10319235D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.51420 -0.51420 Iteration 1 RMS(Cart)= 0.10868719 RMS(Int)= 0.00603142 Iteration 2 RMS(Cart)= 0.00734401 RMS(Int)= 0.00159082 Iteration 3 RMS(Cart)= 0.00001540 RMS(Int)= 0.00159077 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00159077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65328 0.00047 -0.00053 0.00132 0.00104 2.65432 R2 2.63428 0.00063 -0.00022 0.00109 0.00138 2.63566 R3 2.05870 0.00001 -0.00015 0.00007 -0.00009 2.05861 R4 2.62548 0.00165 -0.00143 0.00639 0.00471 2.63019 R5 2.05633 0.00019 0.00007 0.00078 0.00085 2.05717 R6 2.68765 0.00109 -0.00293 0.00563 0.00330 2.69095 R7 2.81464 0.00181 -0.00772 0.01081 0.00357 2.81821 R8 2.62548 0.00165 -0.00143 0.00639 0.00471 2.63019 R9 2.81464 0.00181 -0.00772 0.01081 0.00357 2.81821 R10 2.65328 0.00047 -0.00053 0.00132 0.00104 2.65432 R11 2.05633 0.00019 0.00007 0.00078 0.00085 2.05717 R12 2.05870 0.00001 -0.00015 0.00007 -0.00009 2.05861 R13 2.08438 0.00108 -0.00206 0.00546 0.00340 2.08778 R14 3.37166 -0.00029 -0.00745 0.00105 -0.00724 3.36442 R15 2.09761 0.00126 0.00444 0.00467 0.00911 2.10671 R16 2.08438 0.00108 -0.00206 0.00546 0.00340 2.08778 R17 3.37166 -0.00029 -0.00745 0.00105 -0.00724 3.36442 R18 2.09761 0.00126 0.00444 0.00467 0.00911 2.10671 R19 2.72995 0.00237 0.00124 0.00340 0.00464 2.73458 R20 2.72871 -0.00054 -0.00146 -0.00052 -0.00198 2.72673 A1 2.10311 0.00025 -0.00095 0.00059 -0.00012 2.10299 A2 2.08458 -0.00010 0.00023 -0.00002 0.00008 2.08466 A3 2.09547 -0.00014 0.00075 -0.00056 0.00006 2.09554 A4 2.08249 -0.00014 0.00111 0.00092 0.00144 2.08393 A5 2.09683 0.00001 -0.00024 -0.00111 -0.00113 2.09570 A6 2.10382 0.00013 -0.00079 0.00029 -0.00029 2.10354 A7 2.09756 -0.00011 -0.00016 -0.00152 -0.00135 2.09620 A8 2.18808 -0.00009 -0.00278 -0.00584 -0.00634 2.18174 A9 1.99754 0.00020 0.00451 0.00751 0.00763 2.00517 A10 2.09756 -0.00011 -0.00016 -0.00152 -0.00135 2.09620 A11 1.99754 0.00020 0.00451 0.00751 0.00763 2.00517 A12 2.18808 -0.00009 -0.00278 -0.00584 -0.00634 2.18174 A13 2.08249 -0.00014 0.00111 0.00092 0.00144 2.08393 A14 2.10382 0.00013 -0.00079 0.00029 -0.00029 2.10354 A15 2.09683 0.00001 -0.00024 -0.00111 -0.00114 2.09569 A16 2.10311 0.00025 -0.00095 0.00059 -0.00012 2.10299 A17 2.09547 -0.00014 0.00075 -0.00056 0.00006 2.09553 A18 2.08458 -0.00010 0.00023 -0.00002 0.00008 2.08466 A19 1.98014 0.00007 -0.00105 -0.01046 -0.00924 1.97090 A20 1.81973 -0.00096 0.01788 0.00534 0.01681 1.83654 A21 1.92250 0.00074 -0.00837 0.01238 0.00573 1.92823 A22 1.99374 -0.00007 -0.00125 -0.01400 -0.01323 1.98051 A23 1.81470 -0.00015 -0.00063 -0.00145 -0.00309 1.81161 A24 1.93557 0.00047 -0.00777 0.00947 0.00311 1.93868 A25 1.98014 0.00007 -0.00105 -0.01046 -0.00924 1.97090 A26 1.81973 -0.00096 0.01788 0.00534 0.01681 1.83654 A27 1.92250 0.00074 -0.00837 0.01238 0.00573 1.92823 A28 1.99374 -0.00007 -0.00125 -0.01400 -0.01323 1.98051 A29 1.81470 -0.00015 -0.00063 -0.00145 -0.00309 1.81161 A30 1.93557 0.00047 -0.00777 0.00947 0.00311 1.93868 A31 1.67836 0.00180 0.01101 0.02286 0.02513 1.70349 A32 1.90614 -0.00020 -0.01323 0.00209 -0.00878 1.89736 A33 1.93175 -0.00098 0.00865 -0.01202 -0.00154 1.93021 A34 1.90614 -0.00020 -0.01323 0.00209 -0.00878 1.89736 A35 1.93175 -0.00098 0.00865 -0.01202 -0.00153 1.93021 A36 2.06953 0.00076 0.00019 0.00130 0.00006 2.06959 D1 -0.00791 0.00005 -0.00257 -0.00166 -0.00432 -0.01223 D2 -3.13985 -0.00028 -0.00792 -0.01303 -0.02103 3.12230 D3 3.14097 0.00003 -0.00486 -0.00355 -0.00844 3.13253 D4 0.00904 -0.00030 -0.01021 -0.01492 -0.02516 -0.01612 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.13425 -0.00003 -0.00230 -0.00191 -0.00415 -3.13840 D7 3.13425 0.00003 0.00230 0.00191 0.00415 3.13840 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00789 -0.00005 0.00256 0.00164 0.00429 0.01218 D10 -3.12896 -0.00061 0.05086 -0.03717 0.01348 -3.11548 D11 3.13979 0.00028 0.00794 0.01305 0.02108 -3.12232 D12 0.00294 -0.00027 0.05624 -0.02576 0.03027 0.03320 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13734 -0.00049 0.04293 -0.03474 0.00833 -3.12902 D15 3.13734 0.00049 -0.04294 0.03474 -0.00833 3.12902 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.67905 -0.00073 -0.09250 -0.04527 -0.13849 -0.81755 D18 -2.85870 0.00000 -0.10265 -0.02514 -0.12807 -2.98677 D19 1.34690 -0.00037 -0.09960 -0.04539 -0.14433 1.20257 D20 2.46704 -0.00125 -0.04683 -0.08211 -0.12972 2.33733 D21 0.28740 -0.00052 -0.05697 -0.06198 -0.11929 0.16811 D22 -1.79019 -0.00090 -0.05392 -0.08222 -0.13556 -1.92574 D23 -0.00789 0.00005 -0.00256 -0.00164 -0.00429 -0.01218 D24 -3.13979 -0.00028 -0.00794 -0.01305 -0.02108 3.12232 D25 3.12896 0.00061 -0.05086 0.03717 -0.01348 3.11548 D26 -0.00294 0.00027 -0.05624 0.02576 -0.03027 -0.03320 D27 -2.46704 0.00125 0.04683 0.08211 0.12972 -2.33733 D28 -0.28740 0.00052 0.05697 0.06198 0.11929 -0.16810 D29 1.79019 0.00090 0.05392 0.08222 0.13556 1.92574 D30 0.67905 0.00073 0.09251 0.04527 0.13849 0.81755 D31 2.85870 0.00000 0.10265 0.02514 0.12807 2.98677 D32 -1.34690 0.00037 0.09960 0.04539 0.14434 -1.20257 D33 0.00791 -0.00005 0.00257 0.00166 0.00432 0.01223 D34 -3.14097 -0.00003 0.00486 0.00355 0.00844 -3.13253 D35 3.13985 0.00028 0.00792 0.01303 0.02103 -3.12230 D36 -0.00904 0.00030 0.01021 0.01492 0.02516 0.01612 D37 -0.39655 0.00036 0.07983 0.08390 0.16403 -0.23252 D38 -2.36599 -0.00013 0.09301 0.07139 0.16540 -2.20059 D39 1.60818 -0.00018 0.09658 0.07770 0.17373 1.78191 D40 -2.56750 0.00101 0.06932 0.10184 0.17184 -2.39566 D41 1.74625 0.00052 0.08251 0.08932 0.17320 1.91946 D42 -0.56276 0.00047 0.08607 0.09564 0.18153 -0.38123 D43 1.67212 0.00092 0.07650 0.10628 0.18227 1.85439 D44 -0.29731 0.00043 0.08968 0.09376 0.18364 -0.11368 D45 -2.60633 0.00038 0.09325 0.10008 0.19197 -2.41437 D46 0.39655 -0.00036 -0.07983 -0.08390 -0.16403 0.23252 D47 2.36599 0.00013 -0.09301 -0.07139 -0.16540 2.20059 D48 -1.60818 0.00018 -0.09658 -0.07770 -0.17373 -1.78191 D49 2.56750 -0.00101 -0.06932 -0.10184 -0.17184 2.39566 D50 -1.74625 -0.00052 -0.08251 -0.08932 -0.17320 -1.91946 D51 0.56276 -0.00047 -0.08607 -0.09564 -0.18153 0.38123 D52 -1.67212 -0.00092 -0.07650 -0.10628 -0.18227 -1.85439 D53 0.29732 -0.00043 -0.08968 -0.09376 -0.18364 0.11368 D54 2.60633 -0.00038 -0.09325 -0.10008 -0.19197 2.41437 Item Value Threshold Converged? Maximum Force 0.002366 0.000450 NO RMS Force 0.000671 0.000300 NO Maximum Displacement 0.463370 0.001800 NO RMS Displacement 0.108237 0.001200 NO Predicted change in Energy=-1.259465D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.094595 -0.697362 0.010399 2 6 0 -1.887017 -1.410090 -0.071391 3 6 0 -0.686758 -0.711995 -0.167567 4 6 0 -0.686756 0.711992 -0.167586 5 6 0 -1.887013 1.410093 -0.071428 6 6 0 -3.094593 0.697370 0.010381 7 1 0 0.820952 -2.160970 0.428658 8 1 0 -4.035031 -1.243119 0.077123 9 1 0 -1.893619 -2.498520 -0.052715 10 6 0 0.660294 -1.339610 -0.292556 11 6 0 0.660298 1.339601 -0.292591 12 1 0 -1.893613 2.498523 -0.052782 13 1 0 -4.035028 1.243131 0.077090 14 1 0 0.820957 2.160979 0.428601 15 8 0 2.710447 -0.000020 -1.251241 16 8 0 2.391715 0.000012 1.212932 17 16 0 1.818901 -0.000004 -0.111423 18 1 0 0.770030 1.832984 -1.286253 19 1 0 0.770025 -1.833020 -1.286205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404605 0.000000 3 C 2.414449 1.391836 0.000000 4 C 2.795647 2.439900 1.423988 0.000000 5 C 2.430291 2.820183 2.439900 1.391836 0.000000 6 C 1.394732 2.430291 2.795647 2.414449 1.404605 7 H 4.201023 2.854288 2.174443 3.298879 4.509507 8 H 1.089368 2.159607 3.398955 3.885008 3.416955 9 H 2.165755 1.088610 2.159021 3.431778 3.908663 10 C 3.821447 2.557865 1.491333 2.457486 3.754802 11 C 4.282550 3.754802 2.457486 1.491333 2.557865 12 H 3.414679 3.908663 3.431778 2.159022 1.088610 13 H 2.157400 3.416955 3.885008 3.398955 2.159607 14 H 4.865856 4.509506 3.298879 2.174443 2.854288 15 O 5.981349 4.951466 3.636243 3.636243 4.951466 16 O 5.659683 4.684593 3.448148 3.448149 4.684594 17 S 4.964232 3.965322 2.605459 2.605459 3.965322 18 H 4.797842 4.365011 3.138569 2.151805 2.952036 19 H 4.231571 2.952036 2.151805 3.138568 4.365010 6 7 8 9 10 6 C 0.000000 7 H 4.865856 0.000000 8 H 2.157400 4.954452 0.000000 9 H 3.414678 2.777509 2.485666 0.000000 10 C 4.282550 1.104804 4.710844 2.814794 0.000000 11 C 3.821447 3.577709 5.371521 4.616405 2.679211 12 H 2.165755 5.414012 4.313054 4.997043 4.616405 13 H 1.089368 5.940711 2.486250 4.313053 5.371521 14 H 4.201023 4.321949 5.940710 5.414011 3.577709 15 O 5.981349 3.325952 6.986510 5.373676 2.629963 16 O 5.659683 2.784282 6.643681 5.119434 2.656859 17 S 4.964232 2.440772 5.987438 4.475359 1.780372 18 H 4.231571 4.346859 5.865988 5.232453 3.326384 19 H 4.797842 1.746683 5.029435 3.009882 1.114824 11 12 13 14 15 11 C 0.000000 12 H 2.814794 0.000000 13 H 4.710844 2.485666 0.000000 14 H 1.104804 2.777509 4.954452 0.000000 15 O 2.629963 5.373675 6.986510 3.325952 0.000000 16 O 2.656859 5.119435 6.643681 2.784283 2.484701 17 S 1.780372 4.475359 5.987438 2.440772 1.447079 18 H 1.114824 3.009881 5.029435 1.746682 2.669522 19 H 3.326384 5.232453 5.865988 4.346859 2.669522 16 17 18 19 16 O 0.000000 17 S 1.442924 0.000000 18 H 3.497938 2.416651 0.000000 19 H 3.497938 2.416651 3.666004 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.109758 0.697366 0.046968 2 6 0 1.900521 1.410092 -0.004834 3 6 0 0.698246 0.711994 -0.071181 4 6 0 0.698246 -0.711994 -0.071181 5 6 0 1.900521 -1.410091 -0.004834 6 6 0 3.109758 -0.697366 0.046968 7 1 0 -0.794204 2.160975 0.562261 8 1 0 4.051560 1.243125 0.090323 9 1 0 1.907583 2.498521 0.013657 10 6 0 -0.651494 1.339605 -0.162707 11 6 0 -0.651495 -1.339606 -0.162706 12 1 0 1.907583 -2.498521 0.013657 13 1 0 4.051560 -1.243125 0.090323 14 1 0 -0.794203 -2.160974 0.562263 15 8 0 -2.724808 -0.000001 -1.070194 16 8 0 -2.345014 0.000001 1.385309 17 16 0 -1.805247 0.000000 0.047144 18 1 0 -0.785855 -1.833003 -1.153332 19 1 0 -0.785855 1.833002 -1.153333 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5302805 0.6762738 0.6012207 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 340.9880782988 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels Alder\products_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.000000 0.008903 0.000000 Ang= 1.02 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) = -0.100619096308 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9971 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 0.000856526 -0.000025230 0.000172178 2 6 0.000013416 0.000371236 0.000488696 3 6 0.000319089 0.002417985 -0.000394375 4 6 0.000319172 -0.002418000 -0.000394319 5 6 0.000013337 -0.000370963 0.000488725 6 6 0.000856457 0.000025140 0.000172186 7 1 -0.000324876 0.000068695 0.001596027 8 1 0.000028085 0.000032719 0.000032384 9 1 0.000034858 0.000143911 -0.000530611 10 6 -0.000289291 -0.000573781 -0.001849664 11 6 -0.000289389 0.000573685 -0.001849762 12 1 0.000034894 -0.000144105 -0.000530605 13 1 0.000028112 -0.000032684 0.000032387 14 1 -0.000324841 -0.000068604 0.001596093 15 8 0.000621048 -0.000000018 -0.000790410 16 8 -0.000435229 0.000000035 0.001513510 17 16 -0.001470544 -0.000000045 -0.002458141 18 1 0.000004595 0.000308123 0.001352849 19 1 0.000004582 -0.000308098 0.001352851 ------------------------------------------------------------------- Cartesian Forces: Max 0.002458141 RMS 0.000874913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001896113 RMS 0.000568678 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.71D-03 DEPred=-1.26D-03 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 8.84D-01 DXNew= 1.4270D+00 2.6518D+00 Trust test= 1.35D+00 RLast= 8.84D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00159 0.01136 0.01366 0.01590 0.02066 Eigenvalues --- 0.02096 0.02102 0.02153 0.02154 0.02396 Eigenvalues --- 0.03073 0.05236 0.05807 0.05924 0.06550 Eigenvalues --- 0.07980 0.08568 0.08613 0.08917 0.09307 Eigenvalues --- 0.10640 0.13285 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.21999 0.22526 0.23268 0.23865 Eigenvalues --- 0.24631 0.26534 0.27136 0.31601 0.33057 Eigenvalues --- 0.33086 0.33130 0.33826 0.34856 0.34857 Eigenvalues --- 0.35032 0.35038 0.35699 0.39006 0.41742 Eigenvalues --- 0.44168 0.45771 0.46436 0.49156 0.98179 Eigenvalues --- 0.99008 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.28062365D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.75440 -0.76978 0.01537 Iteration 1 RMS(Cart)= 0.09789117 RMS(Int)= 0.00514126 Iteration 2 RMS(Cart)= 0.00612661 RMS(Int)= 0.00176553 Iteration 3 RMS(Cart)= 0.00001180 RMS(Int)= 0.00176550 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00176550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65432 -0.00100 0.00080 -0.00439 -0.00319 2.65113 R2 2.63566 -0.00050 0.00105 -0.00247 -0.00063 2.63503 R3 2.05861 -0.00004 -0.00006 -0.00022 -0.00028 2.05832 R4 2.63019 -0.00081 0.00359 -0.00493 -0.00173 2.62845 R5 2.05717 -0.00015 0.00064 -0.00105 -0.00041 2.05676 R6 2.69095 -0.00190 0.00258 -0.01011 -0.00735 2.68360 R7 2.81821 -0.00092 0.00292 -0.00832 -0.00498 2.81323 R8 2.63019 -0.00081 0.00359 -0.00493 -0.00173 2.62845 R9 2.81821 -0.00092 0.00292 -0.00832 -0.00498 2.81323 R10 2.65432 -0.00100 0.00080 -0.00439 -0.00319 2.65113 R11 2.05717 -0.00015 0.00064 -0.00105 -0.00041 2.05676 R12 2.05861 -0.00004 -0.00006 -0.00022 -0.00028 2.05832 R13 2.08778 0.00094 0.00263 0.00313 0.00575 2.09353 R14 3.36442 -0.00031 -0.00524 -0.00105 -0.00703 3.35739 R15 2.10671 -0.00107 0.00674 -0.00753 -0.00079 2.10592 R16 2.08778 0.00094 0.00263 0.00313 0.00575 2.09353 R17 3.36442 -0.00031 -0.00524 -0.00105 -0.00703 3.35739 R18 2.10671 -0.00107 0.00674 -0.00753 -0.00079 2.10592 R19 2.73458 0.00101 0.00346 0.00057 0.00404 2.73862 R20 2.72673 0.00122 -0.00145 0.00239 0.00094 2.72767 A1 2.10299 -0.00009 -0.00006 -0.00092 -0.00068 2.10231 A2 2.08466 0.00006 0.00005 0.00055 0.00045 2.08511 A3 2.09554 0.00003 0.00003 0.00037 0.00024 2.09577 A4 2.08393 -0.00008 0.00105 0.00006 0.00019 2.08412 A5 2.09570 0.00011 -0.00085 0.00105 0.00062 2.09631 A6 2.10354 -0.00003 -0.00019 -0.00101 -0.00079 2.10275 A7 2.09620 0.00017 -0.00102 0.00086 0.00046 2.09667 A8 2.18174 -0.00093 -0.00470 -0.00653 -0.00746 2.17428 A9 2.00517 0.00076 0.00562 0.00586 0.00707 2.01224 A10 2.09620 0.00017 -0.00102 0.00086 0.00046 2.09667 A11 2.00517 0.00076 0.00562 0.00586 0.00707 2.01224 A12 2.18174 -0.00093 -0.00470 -0.00653 -0.00746 2.17428 A13 2.08393 -0.00008 0.00105 0.00006 0.00019 2.08412 A14 2.10354 -0.00003 -0.00019 -0.00101 -0.00079 2.10275 A15 2.09569 0.00011 -0.00085 0.00105 0.00062 2.09631 A16 2.10299 -0.00009 -0.00006 -0.00092 -0.00068 2.10231 A17 2.09553 0.00003 0.00003 0.00037 0.00024 2.09577 A18 2.08466 0.00006 0.00005 0.00055 0.00044 2.08511 A19 1.97090 -0.00014 -0.00694 -0.01027 -0.01468 1.95621 A20 1.83654 -0.00109 0.01215 -0.00272 0.00211 1.83865 A21 1.92823 0.00062 0.00457 0.00486 0.01130 1.93953 A22 1.98051 0.00022 -0.00994 -0.00323 -0.01116 1.96935 A23 1.81161 -0.00007 -0.00231 0.00348 0.00021 1.81181 A24 1.93868 0.00055 0.00258 0.00852 0.01289 1.95158 A25 1.97090 -0.00014 -0.00694 -0.01027 -0.01468 1.95621 A26 1.83654 -0.00109 0.01215 -0.00272 0.00211 1.83865 A27 1.92823 0.00062 0.00457 0.00486 0.01130 1.93953 A28 1.98051 0.00022 -0.00994 -0.00323 -0.01116 1.96935 A29 1.81161 -0.00007 -0.00231 0.00348 0.00021 1.81181 A30 1.93868 0.00055 0.00258 0.00852 0.01289 1.95158 A31 1.70349 0.00077 0.01863 0.00650 0.01593 1.71942 A32 1.89736 0.00033 -0.00623 0.00793 0.00401 1.90137 A33 1.93021 -0.00093 -0.00142 -0.01196 -0.01106 1.91915 A34 1.89736 0.00033 -0.00623 0.00793 0.00401 1.90137 A35 1.93021 -0.00093 -0.00142 -0.01196 -0.01106 1.91915 A36 2.06959 0.00050 0.00004 0.00263 0.00110 2.07068 D1 -0.01223 0.00006 -0.00318 0.00074 -0.00240 -0.01463 D2 3.12230 0.00013 -0.01563 0.01816 0.00257 3.12488 D3 3.13253 0.00002 -0.00622 -0.00174 -0.00795 3.12458 D4 -0.01612 0.00008 -0.01867 0.01569 -0.00297 -0.01910 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.13840 -0.00004 -0.00306 -0.00249 -0.00558 3.13920 D7 3.13840 0.00004 0.00306 0.00249 0.00558 -3.13920 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.01218 -0.00006 0.00316 -0.00072 0.00240 0.01458 D10 -3.11548 -0.00053 0.00865 -0.01788 -0.00916 -3.12465 D11 -3.12232 -0.00013 0.01567 -0.01824 -0.00260 -3.12492 D12 0.03320 -0.00059 0.02115 -0.03540 -0.01416 0.01904 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.12902 -0.00041 0.00500 -0.01540 -0.01042 -3.13944 D15 3.12902 0.00041 -0.00500 0.01540 0.01043 3.13944 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.81755 -0.00041 -0.10171 -0.02419 -0.12662 -0.94417 D18 -2.98677 0.00017 -0.09355 -0.01191 -0.10534 -3.09211 D19 1.20257 -0.00018 -0.10591 -0.02303 -0.12821 1.07435 D20 2.33733 -0.00085 -0.09646 -0.04052 -0.13764 2.19969 D21 0.16811 -0.00027 -0.08829 -0.02824 -0.11636 0.05174 D22 -1.92574 -0.00062 -0.10065 -0.03937 -0.13924 -2.06498 D23 -0.01218 0.00006 -0.00316 0.00072 -0.00240 -0.01458 D24 3.12232 0.00013 -0.01567 0.01824 0.00260 3.12492 D25 3.11548 0.00053 -0.00865 0.01788 0.00916 3.12465 D26 -0.03320 0.00059 -0.02115 0.03540 0.01416 -0.01904 D27 -2.33733 0.00085 0.09646 0.04052 0.13764 -2.19969 D28 -0.16810 0.00027 0.08829 0.02824 0.11636 -0.05174 D29 1.92574 0.00062 0.10065 0.03937 0.13924 2.06498 D30 0.81755 0.00041 0.10171 0.02419 0.12662 0.94417 D31 2.98677 -0.00017 0.09355 0.01191 0.10534 3.09211 D32 -1.20257 0.00018 0.10591 0.02303 0.12821 -1.07435 D33 0.01223 -0.00006 0.00318 -0.00074 0.00240 0.01463 D34 -3.13253 -0.00002 0.00622 0.00174 0.00795 -3.12458 D35 -3.12230 -0.00013 0.01563 -0.01816 -0.00257 -3.12488 D36 0.01612 -0.00008 0.01867 -0.01569 0.00297 0.01910 D37 -0.23252 0.00036 0.12136 0.03917 0.16081 -0.07171 D38 -2.20059 -0.00042 0.12200 0.02547 0.14834 -2.05225 D39 1.78191 -0.00062 0.12817 0.02503 0.15237 1.93428 D40 -2.39566 0.00117 0.12756 0.05598 0.18442 -2.21124 D41 1.91946 0.00039 0.12820 0.04228 0.17195 2.09141 D42 -0.38123 0.00019 0.13437 0.04183 0.17599 -0.20525 D43 1.85439 0.00075 0.13522 0.04789 0.18275 2.03714 D44 -0.11368 -0.00003 0.13586 0.03419 0.17028 0.05660 D45 -2.41437 -0.00023 0.14203 0.03375 0.17431 -2.24005 D46 0.23252 -0.00036 -0.12136 -0.03917 -0.16081 0.07171 D47 2.20059 0.00042 -0.12200 -0.02547 -0.14834 2.05225 D48 -1.78191 0.00062 -0.12817 -0.02503 -0.15237 -1.93428 D49 2.39566 -0.00117 -0.12756 -0.05598 -0.18442 2.21124 D50 -1.91946 -0.00039 -0.12820 -0.04228 -0.17195 -2.09141 D51 0.38123 -0.00019 -0.13437 -0.04183 -0.17599 0.20525 D52 -1.85439 -0.00075 -0.13522 -0.04789 -0.18275 -2.03714 D53 0.11368 0.00003 -0.13586 -0.03419 -0.17028 -0.05660 D54 2.41437 0.00023 -0.14203 -0.03375 -0.17431 2.24005 Item Value Threshold Converged? Maximum Force 0.001896 0.000450 NO RMS Force 0.000569 0.000300 NO Maximum Displacement 0.374125 0.001800 NO RMS Displacement 0.097603 0.001200 NO Predicted change in Energy=-6.772744D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.094353 -0.697194 -0.035008 2 6 0 -1.885972 -1.408245 -0.084068 3 6 0 -0.684826 -0.710051 -0.150596 4 6 0 -0.684824 0.710049 -0.150614 5 6 0 -1.885968 1.408248 -0.084105 6 6 0 -3.094351 0.697201 -0.035026 7 1 0 0.824984 -2.070015 0.594098 8 1 0 -4.036206 -1.243100 0.000989 9 1 0 -1.891783 -2.496503 -0.068065 10 6 0 0.658936 -1.346090 -0.227906 11 6 0 0.658939 1.346082 -0.227941 12 1 0 -1.891777 2.496506 -0.068131 13 1 0 -4.036203 1.243110 0.000956 14 1 0 0.824989 2.070028 0.594043 15 8 0 2.562796 -0.000022 -1.449220 16 8 0 2.549678 0.000010 1.038522 17 16 0 1.818276 -0.000005 -0.205872 18 1 0 0.758633 1.963463 -1.150332 19 1 0 0.758628 -1.963495 -1.150281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402920 0.000000 3 C 2.412332 1.390918 0.000000 4 C 2.792763 2.436053 1.420100 0.000000 5 C 2.428063 2.816493 2.436053 1.390918 0.000000 6 C 1.394396 2.428063 2.792763 2.412332 1.402920 7 H 4.200192 2.871782 2.164162 3.250057 4.461786 8 H 1.089218 2.158244 3.396891 3.881950 3.414734 9 H 2.164435 1.088391 2.157537 3.427176 3.904788 10 C 3.813850 2.549727 1.488697 2.457513 3.752811 11 C 4.277780 3.752811 2.457514 1.488697 2.549727 12 H 3.412771 3.904788 3.427177 2.157537 1.088391 13 H 2.157118 3.414734 3.881950 3.396891 2.158244 14 H 4.838850 4.461786 3.250057 2.164162 2.871782 15 O 5.872766 4.861921 3.568980 3.568980 4.861920 16 O 5.787370 4.787315 3.518552 3.518552 4.787315 17 S 4.964795 3.964773 2.602449 2.602449 3.964773 18 H 4.813372 4.415798 3.198551 2.157325 2.905000 19 H 4.206283 2.905000 2.157325 3.198550 4.415798 6 7 8 9 10 6 C 0.000000 7 H 4.838850 0.000000 8 H 2.157118 4.966562 0.000000 9 H 3.412771 2.828635 2.484822 0.000000 10 C 4.277780 1.107849 4.701846 2.802707 0.000000 11 C 3.813850 3.517533 5.366625 4.614890 2.692172 12 H 2.164435 5.354666 4.311381 4.993009 4.614890 13 H 1.089218 5.912677 2.486210 4.311381 5.366625 14 H 4.200192 4.140043 5.912677 5.354666 3.517533 15 O 5.872766 3.388216 6.869875 5.289923 2.632146 16 O 5.787370 2.730767 6.782011 5.213798 2.643999 17 S 4.964795 2.431362 5.988575 4.473928 1.776654 18 H 4.206283 4.395040 5.882012 5.299746 3.437143 19 H 4.813372 1.748887 4.983455 2.912038 1.114407 11 12 13 14 15 11 C 0.000000 12 H 2.802707 0.000000 13 H 4.701846 2.484822 0.000000 14 H 1.107849 2.828635 4.966562 0.000000 15 O 2.632146 5.289922 6.869875 3.388216 0.000000 16 O 2.643999 5.213799 6.782011 2.730767 2.487776 17 S 1.776654 4.473928 5.988576 2.431362 1.449215 18 H 1.114407 2.912038 4.983456 1.748887 2.683209 19 H 3.437143 5.299746 5.882012 4.395040 2.683210 16 17 18 19 16 O 0.000000 17 S 1.443422 0.000000 18 H 3.442974 2.422819 0.000000 19 H 3.442974 2.422819 3.926958 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.110685 0.697198 0.010292 2 6 0 1.901321 1.408246 0.004564 3 6 0 0.698564 0.710050 -0.018861 4 6 0 0.698564 -0.710050 -0.018861 5 6 0 1.901321 -1.408246 0.004564 6 6 0 3.110685 -0.697198 0.010292 7 1 0 -0.783588 2.070022 0.779450 8 1 0 4.053222 1.243105 0.012501 9 1 0 1.907700 2.496505 0.020334 10 6 0 -0.647107 1.346086 -0.047967 11 6 0 -0.647107 -1.346086 -0.047967 12 1 0 1.907700 -2.496505 0.020334 13 1 0 4.053222 -1.243105 0.012501 14 1 0 -0.783588 -2.070021 0.779450 15 8 0 -2.593516 0.000000 -1.200242 16 8 0 -2.491242 0.000000 1.285431 17 16 0 -1.804910 0.000000 0.015622 18 1 0 -0.779796 -1.963479 -0.966184 19 1 0 -0.779796 1.963479 -0.966185 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5321367 0.6766476 0.6008059 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 341.0864083686 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels Alder\products_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.000000 0.006963 0.000000 Ang= -0.80 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) = -0.101468161614 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9971 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 -0.000306942 -0.000450250 -0.000050887 2 6 -0.001075584 -0.001030477 0.000066514 3 6 0.000282746 0.000866653 0.000179555 4 6 0.000282782 -0.000866650 0.000179589 5 6 -0.001075617 0.001030552 0.000066472 6 6 -0.000306951 0.000450209 -0.000050920 7 1 -0.000001500 -0.000015907 0.000785097 8 1 -0.000142088 -0.000009537 0.000267459 9 1 -0.000010428 -0.000119210 -0.000394671 10 6 0.000547601 -0.002286321 -0.001595885 11 6 0.000547563 0.002286291 -0.001595965 12 1 -0.000010415 0.000119168 -0.000394665 13 1 -0.000142079 0.000009558 0.000267465 14 1 -0.000001490 0.000015930 0.000785107 15 8 -0.000578257 0.000000011 0.001169479 16 8 0.000450705 0.000000032 0.002198296 17 16 0.001593290 -0.000000074 -0.004352906 18 1 -0.000026671 -0.000558217 0.001235447 19 1 -0.000026665 0.000558237 0.001235419 ------------------------------------------------------------------- Cartesian Forces: Max 0.004352906 RMS 0.000996297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002123560 RMS 0.000513262 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -8.49D-04 DEPred=-6.77D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 8.43D-01 DXNew= 2.4000D+00 2.5298D+00 Trust test= 1.25D+00 RLast= 8.43D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00126 0.01129 0.01364 0.01592 0.02062 Eigenvalues --- 0.02096 0.02102 0.02127 0.02153 0.02402 Eigenvalues --- 0.03085 0.05084 0.05779 0.05903 0.06350 Eigenvalues --- 0.08068 0.08587 0.08610 0.09102 0.09256 Eigenvalues --- 0.10531 0.13443 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.21999 0.22529 0.23232 0.24028 Eigenvalues --- 0.24647 0.26670 0.27318 0.31703 0.33057 Eigenvalues --- 0.33074 0.33130 0.33704 0.34857 0.34857 Eigenvalues --- 0.35032 0.35035 0.36049 0.39416 0.41733 Eigenvalues --- 0.44300 0.45772 0.46436 0.51783 0.98067 Eigenvalues --- 0.99554 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.73171539D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21086 0.08136 -0.43511 0.14289 Iteration 1 RMS(Cart)= 0.03967144 RMS(Int)= 0.00101989 Iteration 2 RMS(Cart)= 0.00104676 RMS(Int)= 0.00059023 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00059023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65113 0.00056 -0.00022 0.00064 0.00058 2.65172 R2 2.63503 0.00079 0.00033 0.00141 0.00205 2.63708 R3 2.05832 0.00014 -0.00004 0.00042 0.00038 2.05870 R4 2.62845 0.00173 0.00141 0.00236 0.00361 2.63206 R5 2.05676 0.00011 0.00014 0.00013 0.00027 2.05703 R6 2.68360 0.00068 0.00023 -0.00037 -0.00022 2.68338 R7 2.81323 0.00144 0.00214 0.00097 0.00320 2.81643 R8 2.62845 0.00173 0.00141 0.00236 0.00361 2.63206 R9 2.81323 0.00144 0.00214 0.00097 0.00320 2.81643 R10 2.65113 0.00056 -0.00022 0.00064 0.00058 2.65172 R11 2.05676 0.00011 0.00014 0.00013 0.00027 2.05703 R12 2.05832 0.00014 -0.00004 0.00042 0.00038 2.05870 R13 2.09353 0.00059 0.00278 0.00093 0.00371 2.09724 R14 3.35739 0.00125 -0.00153 0.00403 0.00232 3.35971 R15 2.10592 -0.00133 0.00126 -0.00600 -0.00474 2.10119 R16 2.09353 0.00059 0.00278 0.00093 0.00371 2.09724 R17 3.35739 0.00125 -0.00153 0.00403 0.00232 3.35971 R18 2.10592 -0.00133 0.00126 -0.00600 -0.00474 2.10119 R19 2.73862 -0.00130 0.00186 -0.00213 -0.00027 2.73835 R20 2.72767 0.00212 0.00002 0.00276 0.00279 2.73046 A1 2.10231 0.00012 0.00009 -0.00001 0.00017 2.10247 A2 2.08511 0.00001 0.00005 0.00045 0.00046 2.08556 A3 2.09577 -0.00013 -0.00014 -0.00044 -0.00062 2.09515 A4 2.08412 0.00000 0.00015 0.00015 -0.00008 2.08404 A5 2.09631 0.00001 -0.00013 0.00029 0.00035 2.09667 A6 2.10275 -0.00001 -0.00003 -0.00044 -0.00028 2.10247 A7 2.09667 -0.00011 -0.00025 0.00000 0.00000 2.09667 A8 2.17428 0.00003 -0.00265 -0.00056 -0.00167 2.17261 A9 2.01224 0.00008 0.00247 0.00054 0.00167 2.01390 A10 2.09667 -0.00011 -0.00025 0.00000 0.00000 2.09667 A11 2.01224 0.00008 0.00247 0.00054 0.00167 2.01390 A12 2.17428 0.00003 -0.00265 -0.00056 -0.00167 2.17261 A13 2.08412 0.00000 0.00015 0.00015 -0.00008 2.08404 A14 2.10275 -0.00001 -0.00003 -0.00044 -0.00028 2.10247 A15 2.09631 0.00001 -0.00013 0.00029 0.00035 2.09667 A16 2.10231 0.00012 0.00009 -0.00001 0.00017 2.10247 A17 2.09577 -0.00013 -0.00014 -0.00044 -0.00062 2.09515 A18 2.08511 0.00001 0.00005 0.00045 0.00046 2.08556 A19 1.95621 -0.00014 -0.00551 -0.00280 -0.00750 1.94871 A20 1.83865 -0.00017 0.00039 0.00054 -0.00159 1.83706 A21 1.93953 0.00024 0.00638 0.00045 0.00736 1.94688 A22 1.96935 -0.00002 -0.00587 -0.00099 -0.00638 1.96296 A23 1.81181 0.00006 -0.00069 0.00216 0.00127 1.81309 A24 1.95158 0.00005 0.00579 0.00058 0.00705 1.95862 A25 1.95621 -0.00014 -0.00551 -0.00280 -0.00750 1.94871 A26 1.83865 -0.00017 0.00039 0.00054 -0.00159 1.83706 A27 1.93953 0.00024 0.00638 0.00045 0.00736 1.94688 A28 1.96935 -0.00002 -0.00587 -0.00099 -0.00638 1.96296 A29 1.81181 0.00006 -0.00069 0.00216 0.00128 1.81309 A30 1.95158 0.00005 0.00579 0.00058 0.00705 1.95862 A31 1.71942 0.00020 0.00764 -0.00133 0.00342 1.72284 A32 1.90137 0.00022 0.00196 0.00283 0.00546 1.90683 A33 1.91915 -0.00045 -0.00519 -0.00372 -0.00811 1.91104 A34 1.90137 0.00022 0.00196 0.00283 0.00546 1.90683 A35 1.91915 -0.00045 -0.00519 -0.00372 -0.00811 1.91104 A36 2.07068 0.00027 0.00020 0.00248 0.00219 2.07287 D1 -0.01463 0.00018 -0.00105 0.01172 0.01074 -0.00389 D2 3.12488 0.00013 -0.00340 0.01129 0.00796 3.13284 D3 3.12458 0.00024 -0.00279 0.01443 0.01167 3.13625 D4 -0.01910 0.00018 -0.00514 0.01400 0.00888 -0.01021 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13920 0.00005 -0.00175 0.00273 0.00093 3.14013 D7 -3.13920 -0.00005 0.00175 -0.00273 -0.00093 -3.14013 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.01458 -0.00019 0.00105 -0.01168 -0.01071 0.00388 D10 -3.12465 -0.00032 -0.01213 -0.00342 -0.01537 -3.14002 D11 -3.12492 -0.00013 0.00341 -0.01125 -0.00792 -3.13283 D12 0.01904 -0.00027 -0.00977 -0.00299 -0.01258 0.00646 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13944 -0.00012 -0.01170 0.00752 -0.00425 3.13949 D15 3.13944 0.00012 0.01170 -0.00753 0.00425 -3.13949 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.94417 -0.00022 -0.04146 -0.01633 -0.05794 -1.00210 D18 -3.09211 0.00001 -0.03111 -0.01381 -0.04471 -3.13683 D19 1.07435 -0.00008 -0.04153 -0.01510 -0.05639 1.01797 D20 2.19969 -0.00035 -0.05392 -0.00842 -0.06240 2.13729 D21 0.05174 -0.00012 -0.04356 -0.00590 -0.04918 0.00256 D22 -2.06498 -0.00021 -0.05399 -0.00719 -0.06085 -2.12583 D23 -0.01458 0.00019 -0.00105 0.01168 0.01071 -0.00388 D24 3.12492 0.00013 -0.00341 0.01125 0.00792 3.13283 D25 3.12465 0.00032 0.01213 0.00342 0.01537 3.14002 D26 -0.01904 0.00027 0.00977 0.00299 0.01258 -0.00646 D27 -2.19969 0.00035 0.05392 0.00842 0.06240 -2.13729 D28 -0.05174 0.00012 0.04356 0.00590 0.04918 -0.00256 D29 2.06498 0.00021 0.05399 0.00719 0.06085 2.12583 D30 0.94417 0.00022 0.04146 0.01633 0.05794 1.00210 D31 3.09211 -0.00001 0.03111 0.01381 0.04471 3.13683 D32 -1.07435 0.00008 0.04153 0.01510 0.05639 -1.01797 D33 0.01463 -0.00018 0.00105 -0.01172 -0.01074 0.00389 D34 -3.12458 -0.00024 0.00279 -0.01443 -0.01167 -3.13625 D35 -3.12488 -0.00013 0.00340 -0.01129 -0.00796 -3.13284 D36 0.01910 -0.00018 0.00514 -0.01400 -0.00888 0.01021 D37 -0.07171 0.00017 0.05966 0.00826 0.06815 -0.00356 D38 -2.05225 -0.00023 0.05376 0.00485 0.05887 -1.99338 D39 1.93428 -0.00040 0.05606 0.00224 0.05803 1.99231 D40 -2.21124 0.00047 0.06984 0.01195 0.08219 -2.12905 D41 2.09141 0.00007 0.06394 0.00854 0.07290 2.16431 D42 -0.20525 -0.00010 0.06624 0.00593 0.07206 -0.13319 D43 2.03714 0.00038 0.07054 0.00948 0.08007 2.11721 D44 0.05660 -0.00002 0.06464 0.00606 0.07078 0.12738 D45 -2.24005 -0.00019 0.06694 0.00346 0.06994 -2.17011 D46 0.07171 -0.00017 -0.05966 -0.00826 -0.06815 0.00356 D47 2.05225 0.00023 -0.05376 -0.00485 -0.05887 1.99338 D48 -1.93428 0.00040 -0.05606 -0.00224 -0.05803 -1.99231 D49 2.21124 -0.00047 -0.06984 -0.01195 -0.08219 2.12905 D50 -2.09141 -0.00007 -0.06394 -0.00854 -0.07290 -2.16431 D51 0.20525 0.00010 -0.06624 -0.00593 -0.07206 0.13319 D52 -2.03714 -0.00038 -0.07054 -0.00948 -0.08007 -2.11721 D53 -0.05660 0.00002 -0.06464 -0.00606 -0.07078 -0.12738 D54 2.24005 0.00019 -0.06694 -0.00346 -0.06994 2.17011 Item Value Threshold Converged? Maximum Force 0.002124 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 0.137434 0.001800 NO RMS Displacement 0.039642 0.001200 NO Predicted change in Energy=-1.411496D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.096250 -0.697738 -0.050043 2 6 0 -1.887638 -1.409147 -0.097038 3 6 0 -0.684103 -0.709994 -0.148577 4 6 0 -0.684101 0.709991 -0.148596 5 6 0 -1.887635 1.409149 -0.097075 6 6 0 -3.096248 0.697744 -0.050062 7 1 0 0.829141 -2.024680 0.660924 8 1 0 -4.038643 -1.243155 -0.014766 9 1 0 -1.893617 -2.497631 -0.088542 10 6 0 0.661237 -1.349001 -0.203340 11 6 0 0.661241 1.348994 -0.203376 12 1 0 -1.893610 2.497634 -0.088608 13 1 0 -4.038639 1.243165 -0.014799 14 1 0 0.829146 2.024695 0.660871 15 8 0 2.505483 -0.000023 -1.521947 16 8 0 2.604027 0.000009 0.966637 17 16 0 1.818494 -0.000006 -0.246071 18 1 0 0.760657 2.016432 -1.087099 19 1 0 0.760652 -2.016463 -1.087047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403229 0.000000 3 C 2.414189 1.392827 0.000000 4 C 2.794615 2.437603 1.419985 0.000000 5 C 2.429390 2.818296 2.437603 1.392827 0.000000 6 C 1.395482 2.429390 2.794615 2.414189 1.403229 7 H 4.204158 2.886915 2.161851 3.228568 4.443716 8 H 1.089417 2.158968 3.399279 3.884024 3.415893 9 H 2.165046 1.088534 2.159207 3.428612 3.906794 10 C 3.816589 2.551800 1.490393 2.460159 3.757051 11 C 4.281514 3.757051 2.460159 1.490393 2.551800 12 H 3.414415 3.906794 3.428612 2.159207 1.088534 13 H 2.157880 3.415893 3.884024 3.399279 2.158968 14 H 4.829676 4.443716 3.228568 2.161851 2.886915 15 O 5.833757 4.828614 3.544526 3.544526 4.828614 16 O 5.832122 4.826198 3.543954 3.543954 4.826198 17 S 4.967894 3.967784 2.603187 2.603187 3.967784 18 H 4.828865 4.441653 3.225144 2.162153 2.891780 19 H 4.205961 2.891780 2.162153 3.225144 4.441653 6 7 8 9 10 6 C 0.000000 7 H 4.829677 0.000000 8 H 2.157880 4.976209 0.000000 9 H 3.414415 2.863353 2.486019 0.000000 10 C 4.281514 1.109814 4.704852 2.803535 0.000000 11 C 3.816589 3.486672 5.370635 4.619200 2.697995 12 H 2.165046 5.331650 4.312785 4.995265 4.619200 13 H 1.089417 5.901754 2.486320 4.312785 5.370635 14 H 4.204158 4.049375 5.901754 5.331650 3.486672 15 O 5.833757 3.416765 6.829536 5.257830 2.638126 16 O 5.832122 2.709806 6.828885 5.251706 2.638771 17 S 4.967894 2.429149 5.992076 4.476909 1.777880 18 H 4.205961 4.403506 5.899838 5.330953 3.480956 19 H 4.828865 1.749331 4.978054 2.876400 1.111902 11 12 13 14 15 11 C 0.000000 12 H 2.803535 0.000000 13 H 4.704852 2.486019 0.000000 14 H 1.109814 2.863354 4.976209 0.000000 15 O 2.638126 5.257830 6.829536 3.416765 0.000000 16 O 2.638771 5.251706 6.828886 2.709806 2.490534 17 S 1.777880 4.476909 5.992076 2.429149 1.449073 18 H 1.111902 2.876400 4.978054 1.749331 2.701778 19 H 3.480956 5.330953 5.899838 4.403506 2.701778 16 17 18 19 16 O 0.000000 17 S 1.444896 0.000000 18 H 3.417866 2.427420 0.000000 19 H 3.417866 2.427420 4.032895 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.112476 0.697741 -0.000384 2 6 0 1.902951 1.409148 0.001438 3 6 0 0.698318 0.709993 -0.001467 4 6 0 0.698318 -0.709993 -0.001467 5 6 0 1.902951 -1.409148 0.001438 6 6 0 3.112476 -0.697741 -0.000384 7 1 0 -0.781018 2.024688 0.868443 8 1 0 4.055524 1.243160 -0.003185 9 1 0 1.909266 2.497632 0.009671 10 6 0 -0.648138 1.348998 -0.001886 11 6 0 -0.648138 -1.348998 -0.001885 12 1 0 1.909266 -2.497632 0.009671 13 1 0 4.055524 -1.243160 -0.003185 14 1 0 -0.781018 -2.024688 0.868443 15 8 0 -2.544107 0.000000 -1.244952 16 8 0 -2.542113 0.000000 1.245581 17 16 0 -1.806174 0.000000 0.002152 18 1 0 -0.783146 -2.016448 -0.880867 19 1 0 -0.783146 2.016448 -0.880867 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274905 0.6760036 0.6000922 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 340.9500724747 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels Alder\products_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.002490 0.000000 Ang= -0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101624238583 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9971 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 0.000440939 -0.000102129 -0.000193964 2 6 -0.000417871 0.000214847 0.000300068 3 6 -0.000160782 0.000272136 0.000098811 4 6 -0.000160803 -0.000272131 0.000098811 5 6 -0.000417867 -0.000214881 0.000300074 6 6 0.000440963 0.000102131 -0.000193957 7 1 0.000027663 0.000166202 0.000120221 8 1 0.000011290 0.000050706 0.000116459 9 1 0.000038539 0.000076044 -0.000279302 10 6 -0.000287487 -0.001000391 -0.000614382 11 6 -0.000287474 0.001000395 -0.000614400 12 1 0.000038537 -0.000076025 -0.000279300 13 1 0.000011287 -0.000050704 0.000116458 14 1 0.000027660 -0.000166210 0.000120213 15 8 -0.000959327 0.000000023 0.001734785 16 8 0.000535347 0.000000015 0.001240785 17 16 0.001334496 -0.000000041 -0.003143044 18 1 -0.000107558 -0.000542403 0.000535840 19 1 -0.000107554 0.000542415 0.000535822 ------------------------------------------------------------------- Cartesian Forces: Max 0.003143044 RMS 0.000637124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001982245 RMS 0.000278365 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.56D-04 DEPred=-1.41D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.60D-01 DXNew= 4.0363D+00 1.0815D+00 Trust test= 1.11D+00 RLast= 3.60D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00123 0.01129 0.01372 0.01593 0.01948 Eigenvalues --- 0.02096 0.02102 0.02119 0.02153 0.02439 Eigenvalues --- 0.03093 0.05036 0.05752 0.05904 0.06299 Eigenvalues --- 0.08072 0.08575 0.08592 0.09137 0.09224 Eigenvalues --- 0.10523 0.13469 0.15995 0.16000 0.16000 Eigenvalues --- 0.16007 0.22000 0.22549 0.23331 0.24047 Eigenvalues --- 0.24649 0.26685 0.27130 0.31717 0.32701 Eigenvalues --- 0.33057 0.33130 0.33190 0.34857 0.34861 Eigenvalues --- 0.35025 0.35032 0.35963 0.39438 0.41738 Eigenvalues --- 0.44365 0.45778 0.46437 0.55183 0.96938 Eigenvalues --- 0.99426 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.21965598D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.43948 -0.43789 -0.20291 0.26828 -0.06695 Iteration 1 RMS(Cart)= 0.00577523 RMS(Int)= 0.00033695 Iteration 2 RMS(Cart)= 0.00002299 RMS(Int)= 0.00033635 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65172 -0.00051 -0.00003 -0.00143 -0.00155 2.65017 R2 2.63708 -0.00018 0.00060 -0.00072 -0.00030 2.63678 R3 2.05870 -0.00003 0.00016 -0.00025 -0.00009 2.05861 R4 2.63206 -0.00010 0.00045 -0.00037 0.00017 2.63223 R5 2.05703 -0.00008 -0.00004 -0.00023 -0.00027 2.05676 R6 2.68338 -0.00029 -0.00115 0.00006 -0.00107 2.68231 R7 2.81643 0.00010 -0.00032 0.00107 0.00069 2.81712 R8 2.63206 -0.00010 0.00045 -0.00037 0.00017 2.63223 R9 2.81643 0.00010 -0.00032 0.00107 0.00069 2.81712 R10 2.65172 -0.00051 -0.00003 -0.00143 -0.00155 2.65017 R11 2.05703 -0.00008 -0.00004 -0.00023 -0.00027 2.05676 R12 2.05870 -0.00003 0.00016 -0.00025 -0.00009 2.05861 R13 2.09724 0.00000 0.00069 -0.00027 0.00041 2.09766 R14 3.35971 0.00049 0.00150 0.00122 0.00283 3.36254 R15 2.10119 -0.00076 -0.00334 -0.00028 -0.00361 2.09758 R16 2.09724 0.00000 0.00069 -0.00027 0.00041 2.09766 R17 3.35971 0.00049 0.00150 0.00122 0.00283 3.36254 R18 2.10119 -0.00076 -0.00334 -0.00028 -0.00361 2.09758 R19 2.73835 -0.00198 -0.00088 -0.00196 -0.00284 2.73551 R20 2.73046 0.00133 0.00143 0.00078 0.00221 2.73267 A1 2.10247 0.00004 -0.00003 0.00028 0.00018 2.10266 A2 2.08556 0.00002 0.00022 0.00009 0.00034 2.08590 A3 2.09515 -0.00006 -0.00019 -0.00037 -0.00052 2.09463 A4 2.08404 -0.00001 -0.00018 -0.00016 -0.00015 2.08389 A5 2.09667 0.00006 0.00035 0.00031 0.00056 2.09723 A6 2.10247 -0.00005 -0.00017 -0.00013 -0.00040 2.10207 A7 2.09667 -0.00003 0.00025 -0.00013 -0.00003 2.09664 A8 2.17261 -0.00002 0.00017 0.00030 -0.00037 2.17224 A9 2.01390 0.00005 -0.00020 -0.00017 0.00040 2.01431 A10 2.09667 -0.00003 0.00025 -0.00013 -0.00003 2.09664 A11 2.01390 0.00005 -0.00020 -0.00017 0.00040 2.01431 A12 2.17261 -0.00002 0.00017 0.00030 -0.00037 2.17224 A13 2.08404 -0.00001 -0.00018 -0.00016 -0.00015 2.08389 A14 2.10247 -0.00005 -0.00017 -0.00013 -0.00040 2.10207 A15 2.09667 0.00006 0.00035 0.00031 0.00056 2.09723 A16 2.10247 0.00004 -0.00003 0.00028 0.00018 2.10266 A17 2.09515 -0.00006 -0.00019 -0.00037 -0.00052 2.09463 A18 2.08556 0.00002 0.00022 0.00009 0.00034 2.08590 A19 1.94871 -0.00005 -0.00159 0.00012 -0.00198 1.94674 A20 1.83706 0.00010 -0.00175 0.00057 0.00022 1.83728 A21 1.94688 -0.00003 0.00101 0.00042 0.00113 1.94802 A22 1.96296 -0.00010 -0.00032 -0.00228 -0.00291 1.96006 A23 1.81309 0.00012 0.00110 0.00102 0.00226 1.81535 A24 1.95862 -0.00005 0.00148 0.00011 0.00120 1.95983 A25 1.94871 -0.00005 -0.00159 0.00012 -0.00198 1.94674 A26 1.83706 0.00010 -0.00175 0.00057 0.00022 1.83728 A27 1.94688 -0.00003 0.00101 0.00042 0.00113 1.94802 A28 1.96296 -0.00010 -0.00032 -0.00228 -0.00291 1.96006 A29 1.81309 0.00012 0.00110 0.00102 0.00226 1.81535 A30 1.95862 -0.00005 0.00148 0.00011 0.00120 1.95983 A31 1.72284 -0.00031 -0.00210 -0.00080 -0.00125 1.72159 A32 1.90683 0.00010 0.00245 -0.00038 0.00165 1.90848 A33 1.91104 0.00000 -0.00215 0.00024 -0.00236 1.90867 A34 1.90683 0.00010 0.00245 -0.00038 0.00165 1.90848 A35 1.91104 0.00000 -0.00215 0.00024 -0.00236 1.90867 A36 2.07287 0.00004 0.00098 0.00078 0.00206 2.07493 D1 -0.00389 0.00002 0.00525 -0.00155 0.00366 -0.00023 D2 3.13284 0.00012 0.00671 0.00219 0.00886 -3.14149 D3 3.13625 0.00004 0.00618 -0.00112 0.00504 3.14129 D4 -0.01021 0.00014 0.00764 0.00262 0.01024 0.00003 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14013 0.00002 0.00094 0.00043 0.00139 3.14152 D7 -3.14013 -0.00002 -0.00094 -0.00043 -0.00139 -3.14152 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00388 -0.00002 -0.00523 0.00155 -0.00365 0.00023 D10 -3.14002 0.00000 -0.00286 0.00145 -0.00150 -3.14152 D11 -3.13283 -0.00012 -0.00669 -0.00221 -0.00887 3.14148 D12 0.00646 -0.00010 -0.00432 -0.00231 -0.00672 -0.00026 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.13949 0.00002 0.00203 -0.00009 0.00196 3.14145 D15 -3.13949 -0.00002 -0.00203 0.00009 -0.00196 -3.14145 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.00210 -0.00011 -0.00983 -0.00259 -0.01231 -1.01442 D18 -3.13683 -0.00003 -0.00740 -0.00025 -0.00778 3.13858 D19 1.01797 -0.00001 -0.00890 -0.00099 -0.01003 1.00794 D20 2.13729 -0.00009 -0.00763 -0.00269 -0.01026 2.12703 D21 0.00256 -0.00001 -0.00520 -0.00035 -0.00573 -0.00317 D22 -2.12583 0.00000 -0.00670 -0.00108 -0.00797 -2.13380 D23 -0.00388 0.00002 0.00523 -0.00155 0.00365 -0.00023 D24 3.13283 0.00012 0.00669 0.00221 0.00887 -3.14148 D25 3.14002 0.00000 0.00286 -0.00145 0.00150 3.14152 D26 -0.00646 0.00010 0.00432 0.00231 0.00672 0.00026 D27 -2.13729 0.00009 0.00763 0.00269 0.01026 -2.12703 D28 -0.00256 0.00001 0.00520 0.00035 0.00573 0.00317 D29 2.12583 0.00000 0.00670 0.00108 0.00797 2.13380 D30 1.00210 0.00011 0.00983 0.00259 0.01231 1.01442 D31 3.13683 0.00003 0.00740 0.00025 0.00778 -3.13858 D32 -1.01797 0.00001 0.00890 0.00099 0.01003 -1.00794 D33 0.00389 -0.00002 -0.00525 0.00155 -0.00366 0.00023 D34 -3.13625 -0.00004 -0.00618 0.00112 -0.00504 -3.14129 D35 -3.13284 -0.00012 -0.00671 -0.00219 -0.00886 3.14149 D36 0.01021 -0.00014 -0.00764 -0.00262 -0.01024 -0.00003 D37 -0.00356 0.00001 0.00758 0.00048 0.00794 0.00439 D38 -1.99338 0.00001 0.00492 0.00138 0.00614 -1.98724 D39 1.99231 -0.00013 0.00334 0.00046 0.00398 1.99629 D40 -2.12905 0.00007 0.01085 0.00128 0.01189 -2.11716 D41 2.16431 0.00006 0.00818 0.00217 0.01009 2.17440 D42 -0.13319 -0.00008 0.00661 0.00126 0.00793 -0.12526 D43 2.11721 0.00002 0.00875 0.00143 0.01015 2.12737 D44 0.12738 0.00001 0.00609 0.00232 0.00835 0.13574 D45 -2.17011 -0.00013 0.00451 0.00141 0.00619 -2.16392 D46 0.00356 -0.00001 -0.00758 -0.00048 -0.00794 -0.00439 D47 1.99338 -0.00001 -0.00492 -0.00138 -0.00614 1.98724 D48 -1.99231 0.00013 -0.00334 -0.00046 -0.00398 -1.99629 D49 2.12905 -0.00007 -0.01085 -0.00128 -0.01189 2.11716 D50 -2.16431 -0.00006 -0.00818 -0.00217 -0.01009 -2.17440 D51 0.13319 0.00008 -0.00661 -0.00126 -0.00793 0.12526 D52 -2.11721 -0.00002 -0.00875 -0.00143 -0.01015 -2.12737 D53 -0.12738 -0.00001 -0.00609 -0.00232 -0.00835 -0.13574 D54 2.17011 0.00013 -0.00451 -0.00141 -0.00619 2.16392 Item Value Threshold Converged? Maximum Force 0.001982 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.019269 0.001800 NO RMS Displacement 0.005776 0.001200 NO Predicted change in Energy=-1.283980D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.095794 -0.697658 -0.050892 2 6 0 -1.888058 -1.408875 -0.098888 3 6 0 -0.684286 -0.709710 -0.147022 4 6 0 -0.684284 0.709708 -0.147041 5 6 0 -1.888054 1.408877 -0.098925 6 6 0 -3.095792 0.697665 -0.050910 7 1 0 0.830154 -2.016697 0.670222 8 1 0 -4.038350 -1.242558 -0.013489 9 1 0 -1.893965 -2.497248 -0.098739 10 6 0 0.661173 -1.349415 -0.200612 11 6 0 0.661176 1.349407 -0.200648 12 1 0 -1.893959 2.497250 -0.098805 13 1 0 -4.038347 1.242568 -0.013522 14 1 0 0.830159 2.016712 0.670169 15 8 0 2.499447 -0.000024 -1.530371 16 8 0 2.609932 0.000009 0.958944 17 16 0 1.819886 -0.000006 -0.252227 18 1 0 0.759281 2.022335 -1.077928 19 1 0 0.759276 -2.022365 -1.077875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402412 0.000000 3 C 2.413453 1.392916 0.000000 4 C 2.793797 2.437167 1.419418 0.000000 5 C 2.428669 2.817751 2.437167 1.392916 0.000000 6 C 1.395323 2.428669 2.793797 2.413453 1.402412 7 H 4.203919 2.889576 2.160933 3.224085 4.440134 8 H 1.089370 2.158404 3.398750 3.883161 3.414847 9 H 2.164534 1.088390 2.158923 3.427861 3.906130 10 C 3.816019 2.551952 1.490756 2.460307 3.757269 11 C 4.281090 3.757269 2.460307 1.490756 2.551952 12 H 3.413817 3.906130 3.427861 2.158923 1.088390 13 H 2.157378 3.414847 3.883161 3.398750 2.158404 14 H 4.827094 4.440134 3.224085 2.160932 2.889576 15 O 5.829431 4.825371 3.543087 3.543087 4.825371 16 O 5.836251 4.830722 3.546652 3.546652 4.830722 17 S 4.969020 3.969543 2.604923 2.604923 3.969543 18 H 4.828537 4.442986 3.227157 2.161810 2.888453 19 H 4.203701 2.888453 2.161810 3.227157 4.442986 6 7 8 9 10 6 C 0.000000 7 H 4.827094 0.000000 8 H 2.157378 4.976854 0.000000 9 H 3.413817 2.871072 2.485941 0.000000 10 C 4.281090 1.110033 4.704461 2.802968 0.000000 11 C 3.816019 3.481038 5.370183 4.619079 2.698822 12 H 2.164534 5.328030 4.311828 4.994499 4.619079 13 H 1.089370 5.898526 2.485127 4.311828 5.370183 14 H 4.203918 4.033408 5.898526 5.328030 3.481038 15 O 5.829431 3.419959 6.825512 5.252406 2.639766 16 O 5.836251 2.705194 6.832954 5.257383 2.638784 17 S 4.969020 2.428482 5.993318 4.477998 1.779377 18 H 4.203701 4.401685 5.899985 5.331525 3.485399 19 H 4.828537 1.749543 4.975764 2.867736 1.109989 11 12 13 14 15 11 C 0.000000 12 H 2.802968 0.000000 13 H 4.704460 2.485941 0.000000 14 H 1.110033 2.871072 4.976854 0.000000 15 O 2.639766 5.252406 6.825512 3.419959 0.000000 16 O 2.638784 5.257383 6.832954 2.705194 2.491766 17 S 1.779377 4.477998 5.993318 2.428482 1.447569 18 H 1.109989 2.867736 4.975764 1.749543 2.706070 19 H 3.485399 5.331525 5.899985 4.401685 2.706070 16 17 18 19 16 O 0.000000 17 S 1.446067 0.000000 18 H 3.415195 2.428276 0.000000 19 H 3.415195 2.428276 4.044700 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.112275 0.697661 -0.001281 2 6 0 1.903586 1.408876 0.000363 3 6 0 0.698854 0.709709 0.001726 4 6 0 0.698854 -0.709709 0.001726 5 6 0 1.903586 -1.408876 0.000363 6 6 0 3.112275 -0.697661 -0.001281 7 1 0 -0.780740 2.016704 0.880471 8 1 0 4.055571 1.242563 -0.002634 9 1 0 1.909492 2.497249 0.000255 10 6 0 -0.647672 1.349411 0.003439 11 6 0 -0.647672 -1.349411 0.003439 12 1 0 1.909492 -2.497249 0.000255 13 1 0 4.055571 -1.242563 -0.002634 14 1 0 -0.780740 -2.016704 0.880471 15 8 0 -2.539013 0.000000 -1.249671 16 8 0 -2.547154 0.000000 1.242082 17 16 0 -1.807524 0.000000 -0.000519 18 1 0 -0.781728 -2.022350 -0.869062 19 1 0 -0.781728 2.022350 -0.869063 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5272139 0.6757955 0.5999834 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 340.9462942703 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels Alder\products_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000260 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101642993048 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 0.9971 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 -0.000083279 -0.000267291 0.000008746 2 6 -0.000035741 -0.000122323 -0.000025885 3 6 0.000298631 0.000085919 -0.000026668 4 6 0.000298627 -0.000085922 -0.000026660 5 6 -0.000035737 0.000122311 -0.000025888 6 6 -0.000083278 0.000267296 0.000008720 7 1 0.000037209 0.000068889 0.000011963 8 1 -0.000052914 -0.000006620 0.000005441 9 1 0.000035543 -0.000029343 0.000004991 10 6 -0.000132652 -0.000096759 0.000029536 11 6 -0.000132643 0.000096759 0.000029539 12 1 0.000035541 0.000029353 0.000004992 13 1 -0.000052916 0.000006617 0.000005444 14 1 0.000037209 -0.000068890 0.000011962 15 8 -0.000435699 0.000000014 0.000922000 16 8 0.000200712 0.000000004 0.000227467 17 16 0.000172627 -0.000000012 -0.001104606 18 1 -0.000035620 -0.000094861 -0.000030546 19 1 -0.000035620 0.000094860 -0.000030547 ------------------------------------------------------------------- Cartesian Forces: Max 0.001104606 RMS 0.000224305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001018627 RMS 0.000114989 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -1.88D-05 DEPred=-1.28D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 5.62D-02 DXNew= 4.0363D+00 1.6863D-01 Trust test= 1.46D+00 RLast= 5.62D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00142 0.01129 0.01357 0.01593 0.01725 Eigenvalues --- 0.02096 0.02101 0.02119 0.02152 0.02445 Eigenvalues --- 0.03095 0.04973 0.05606 0.05908 0.06299 Eigenvalues --- 0.08066 0.08515 0.08588 0.09118 0.09130 Eigenvalues --- 0.10588 0.13453 0.15924 0.16000 0.16000 Eigenvalues --- 0.16006 0.22000 0.22541 0.23337 0.24049 Eigenvalues --- 0.24650 0.26261 0.26685 0.31254 0.31718 Eigenvalues --- 0.33057 0.33103 0.33130 0.34857 0.34885 Eigenvalues --- 0.35032 0.35074 0.36301 0.40250 0.41737 Eigenvalues --- 0.44360 0.45780 0.46436 0.55593 0.85919 Eigenvalues --- 0.98875 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.83788243D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03968 -0.00726 -0.05018 0.00324 0.01452 Iteration 1 RMS(Cart)= 0.00159831 RMS(Int)= 0.00008570 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00008569 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65017 0.00015 0.00000 0.00025 0.00023 2.65040 R2 2.63678 0.00033 0.00005 0.00069 0.00070 2.63748 R3 2.05861 0.00005 0.00001 0.00013 0.00014 2.05875 R4 2.63223 0.00017 0.00009 0.00027 0.00038 2.63261 R5 2.05676 0.00003 -0.00001 0.00007 0.00006 2.05682 R6 2.68231 -0.00003 0.00003 -0.00015 -0.00013 2.68218 R7 2.81712 -0.00016 0.00017 -0.00053 -0.00038 2.81674 R8 2.63223 0.00017 0.00009 0.00027 0.00038 2.63261 R9 2.81712 -0.00016 0.00017 -0.00053 -0.00038 2.81674 R10 2.65017 0.00015 0.00000 0.00025 0.00023 2.65040 R11 2.05676 0.00003 -0.00001 0.00007 0.00006 2.05682 R12 2.05861 0.00005 0.00001 0.00013 0.00014 2.05875 R13 2.09766 -0.00003 -0.00001 -0.00007 -0.00008 2.09757 R14 3.36254 -0.00005 0.00042 -0.00023 0.00023 3.36276 R15 2.09758 -0.00004 -0.00042 -0.00006 -0.00047 2.09710 R16 2.09766 -0.00003 -0.00001 -0.00007 -0.00008 2.09757 R17 3.36254 -0.00005 0.00042 -0.00023 0.00023 3.36276 R18 2.09758 -0.00004 -0.00042 -0.00006 -0.00047 2.09710 R19 2.73551 -0.00102 -0.00026 -0.00108 -0.00134 2.73417 R20 2.73267 0.00030 0.00019 0.00032 0.00051 2.73318 A1 2.10266 -0.00004 0.00003 -0.00010 -0.00009 2.10256 A2 2.08590 0.00004 0.00002 0.00019 0.00022 2.08612 A3 2.09463 0.00000 -0.00005 -0.00009 -0.00013 2.09450 A4 2.08389 0.00001 -0.00003 0.00002 0.00003 2.08392 A5 2.09723 0.00003 0.00004 0.00023 0.00025 2.09748 A6 2.10207 -0.00004 -0.00001 -0.00026 -0.00028 2.10178 A7 2.09664 0.00003 0.00001 0.00008 0.00006 2.09670 A8 2.17224 -0.00005 0.00016 -0.00020 -0.00022 2.17201 A9 2.01431 0.00001 -0.00017 0.00012 0.00016 2.01447 A10 2.09664 0.00003 0.00001 0.00008 0.00006 2.09670 A11 2.01431 0.00001 -0.00017 0.00012 0.00016 2.01447 A12 2.17224 -0.00005 0.00016 -0.00020 -0.00022 2.17201 A13 2.08389 0.00001 -0.00003 0.00002 0.00003 2.08392 A14 2.10207 -0.00004 -0.00001 -0.00026 -0.00028 2.10178 A15 2.09723 0.00003 0.00004 0.00023 0.00025 2.09748 A16 2.10266 -0.00004 0.00003 -0.00010 -0.00009 2.10256 A17 2.09463 0.00000 -0.00005 -0.00009 -0.00013 2.09450 A18 2.08590 0.00004 0.00002 0.00019 0.00022 2.08612 A19 1.94674 0.00003 0.00007 0.00031 0.00027 1.94701 A20 1.83728 -0.00001 -0.00032 -0.00020 -0.00017 1.83711 A21 1.94802 -0.00002 0.00000 -0.00034 -0.00044 1.94758 A22 1.96006 -0.00004 0.00007 -0.00050 -0.00053 1.95953 A23 1.81535 0.00005 0.00017 0.00084 0.00106 1.81641 A24 1.95983 -0.00001 0.00000 -0.00013 -0.00022 1.95961 A25 1.94674 0.00003 0.00007 0.00031 0.00027 1.94701 A26 1.83728 -0.00001 -0.00032 -0.00020 -0.00017 1.83711 A27 1.94802 -0.00002 0.00000 -0.00034 -0.00044 1.94758 A28 1.96006 -0.00004 0.00007 -0.00050 -0.00053 1.95953 A29 1.81535 0.00005 0.00017 0.00084 0.00106 1.81641 A30 1.95983 -0.00001 0.00000 -0.00013 -0.00022 1.95961 A31 1.72159 -0.00001 -0.00059 0.00015 0.00002 1.72161 A32 1.90848 0.00000 0.00030 0.00002 0.00020 1.90868 A33 1.90867 0.00002 -0.00014 0.00012 -0.00013 1.90854 A34 1.90848 0.00000 0.00030 0.00002 0.00020 1.90868 A35 1.90867 0.00002 -0.00014 0.00012 -0.00013 1.90854 A36 2.07493 -0.00004 0.00013 -0.00034 -0.00013 2.07480 D1 -0.00023 0.00001 0.00060 0.00011 0.00070 0.00047 D2 -3.14149 0.00000 0.00087 -0.00008 0.00079 -3.14069 D3 3.14129 0.00001 0.00084 0.00004 0.00088 -3.14101 D4 0.00003 0.00000 0.00111 -0.00014 0.00097 0.00100 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14152 0.00000 0.00024 -0.00007 0.00018 -3.14149 D7 -3.14152 0.00000 -0.00024 0.00007 -0.00018 3.14149 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00023 -0.00001 -0.00060 -0.00011 -0.00070 -0.00047 D10 -3.14152 -0.00001 -0.00059 -0.00004 -0.00064 3.14103 D11 3.14148 0.00000 -0.00087 0.00008 -0.00079 3.14069 D12 -0.00026 0.00000 -0.00086 0.00014 -0.00073 -0.00099 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14145 0.00000 0.00000 0.00006 0.00006 3.14151 D15 -3.14145 0.00000 0.00000 -0.00006 -0.00006 -3.14151 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.01442 -0.00004 0.00189 -0.00101 0.00092 -1.01350 D18 3.13858 0.00000 0.00197 -0.00045 0.00151 3.14009 D19 1.00794 0.00003 0.00215 0.00003 0.00214 1.01007 D20 2.12703 -0.00004 0.00190 -0.00095 0.00098 2.12801 D21 -0.00317 0.00000 0.00198 -0.00039 0.00158 -0.00159 D22 -2.13380 0.00003 0.00215 0.00009 0.00220 -2.13161 D23 -0.00023 0.00001 0.00060 0.00011 0.00070 0.00047 D24 -3.14148 0.00000 0.00087 -0.00008 0.00079 -3.14069 D25 3.14152 0.00001 0.00059 0.00004 0.00064 -3.14103 D26 0.00026 0.00000 0.00086 -0.00014 0.00073 0.00099 D27 -2.12703 0.00004 -0.00190 0.00095 -0.00098 -2.12801 D28 0.00317 0.00000 -0.00198 0.00039 -0.00158 0.00159 D29 2.13380 -0.00003 -0.00215 -0.00009 -0.00220 2.13161 D30 1.01442 0.00004 -0.00189 0.00101 -0.00092 1.01350 D31 -3.13858 0.00000 -0.00197 0.00045 -0.00151 -3.14009 D32 -1.00794 -0.00003 -0.00215 -0.00003 -0.00214 -1.01007 D33 0.00023 -0.00001 -0.00060 -0.00011 -0.00070 -0.00047 D34 -3.14129 -0.00001 -0.00084 -0.00004 -0.00088 3.14101 D35 3.14149 0.00000 -0.00087 0.00008 -0.00079 3.14069 D36 -0.00003 0.00000 -0.00111 0.00014 -0.00097 -0.00100 D37 0.00439 0.00000 -0.00271 0.00054 -0.00218 0.00220 D38 -1.98724 0.00000 -0.00288 0.00044 -0.00248 -1.98972 D39 1.99629 0.00003 -0.00319 0.00078 -0.00236 1.99393 D40 -2.11716 -0.00001 -0.00263 0.00057 -0.00210 -2.11926 D41 2.17440 -0.00001 -0.00280 0.00047 -0.00240 2.17199 D42 -0.12526 0.00002 -0.00311 0.00082 -0.00228 -0.12754 D43 2.12737 -0.00004 -0.00289 -0.00008 -0.00296 2.12441 D44 0.13574 -0.00004 -0.00306 -0.00018 -0.00325 0.13248 D45 -2.16392 -0.00001 -0.00337 0.00016 -0.00313 -2.16705 D46 -0.00439 0.00000 0.00271 -0.00054 0.00218 -0.00220 D47 1.98724 0.00000 0.00288 -0.00044 0.00248 1.98972 D48 -1.99629 -0.00003 0.00319 -0.00078 0.00236 -1.99393 D49 2.11716 0.00001 0.00263 -0.00057 0.00210 2.11926 D50 -2.17440 0.00001 0.00280 -0.00047 0.00240 -2.17200 D51 0.12526 -0.00002 0.00311 -0.00082 0.00228 0.12754 D52 -2.12737 0.00004 0.00289 0.00008 0.00296 -2.12441 D53 -0.13574 0.00004 0.00306 0.00018 0.00325 -0.13248 D54 2.16392 0.00001 0.00337 -0.00016 0.00313 2.16705 Item Value Threshold Converged? Maximum Force 0.001019 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.006490 0.001800 NO RMS Displacement 0.001598 0.001200 NO Predicted change in Energy=-1.473142D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.095865 -0.697843 -0.049921 2 6 0 -1.888010 -1.409010 -0.099134 3 6 0 -0.684120 -0.709676 -0.147627 4 6 0 -0.684118 0.709673 -0.147646 5 6 0 -1.888006 1.409012 -0.099171 6 6 0 -3.095863 0.697849 -0.049940 7 1 0 0.830085 -2.017637 0.668440 8 1 0 -4.038511 -1.242659 -0.011400 9 1 0 -1.893575 -2.497418 -0.099739 10 6 0 0.661032 -1.349515 -0.201680 11 6 0 0.661035 1.349508 -0.201716 12 1 0 -1.893568 2.497420 -0.099805 13 1 0 -4.038507 1.242669 -0.011433 14 1 0 0.830090 2.017652 0.668387 15 8 0 2.502110 -0.000024 -1.526937 16 8 0 2.607447 0.000009 0.962122 17 16 0 1.819912 -0.000006 -0.251004 18 1 0 0.759016 2.020462 -1.080202 19 1 0 0.759011 -2.020493 -1.080149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402532 0.000000 3 C 2.413752 1.393115 0.000000 4 C 2.794132 2.437320 1.419349 0.000000 5 C 2.429030 2.818022 2.437320 1.393115 0.000000 6 C 1.395692 2.429030 2.794132 2.413752 1.402532 7 H 4.203686 2.889227 2.160913 3.224443 4.440627 8 H 1.089445 2.158709 3.399201 3.883570 3.415221 9 H 2.164822 1.088422 2.158957 3.427903 3.906434 10 C 3.816016 2.551797 1.490554 2.460204 3.757336 11 C 4.281236 3.757336 2.460204 1.490554 2.551797 12 H 3.414339 3.906434 3.427903 2.158957 1.088422 13 H 2.157694 3.415221 3.883570 3.399201 2.158709 14 H 4.827318 4.440627 3.224443 2.160913 2.889227 15 O 5.831453 4.826698 3.543750 3.543750 4.826698 16 O 5.834295 4.829154 3.545365 3.545365 4.829154 17 S 4.969132 3.969514 2.604707 2.604707 3.969514 18 H 4.828122 4.441905 3.225832 2.161126 2.888428 19 H 4.203670 2.888428 2.161126 3.225832 4.441905 6 7 8 9 10 6 C 0.000000 7 H 4.827318 0.000000 8 H 2.157694 4.976544 0.000000 9 H 3.414339 2.870298 2.486559 0.000000 10 C 4.281236 1.109989 4.704607 2.802515 0.000000 11 C 3.816016 3.481869 5.370408 4.619012 2.699023 12 H 2.164822 5.328624 4.312399 4.994838 4.619012 13 H 1.089445 5.898730 2.485328 4.312399 5.370408 14 H 4.203686 4.035289 5.898730 5.328623 3.481869 15 O 5.831453 3.418496 6.827936 5.253182 2.639508 16 O 5.834295 2.704840 6.830865 5.255843 2.638974 17 S 4.969132 2.428162 5.993556 4.477715 1.779497 18 H 4.203670 4.401028 5.899708 5.329989 3.483984 19 H 4.828122 1.750035 4.976290 2.867903 1.109738 11 12 13 14 15 11 C 0.000000 12 H 2.802515 0.000000 13 H 4.704607 2.486559 0.000000 14 H 1.109989 2.870298 4.976545 0.000000 15 O 2.639508 5.253182 6.827936 3.418496 0.000000 16 O 2.638974 5.255843 6.830865 2.704840 2.491286 17 S 1.779497 4.477715 5.993556 2.428162 1.446858 18 H 1.109738 2.867903 4.976290 1.750035 2.705607 19 H 3.483984 5.329989 5.899708 4.401028 2.705607 16 17 18 19 16 O 0.000000 17 S 1.446335 0.000000 18 H 3.416140 2.428036 0.000000 19 H 3.416140 2.428036 4.040955 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.112379 0.697846 -0.000341 2 6 0 1.903521 1.409011 -0.000141 3 6 0 0.698657 0.709675 0.000635 4 6 0 0.698657 -0.709675 0.000636 5 6 0 1.903521 -1.409011 -0.000141 6 6 0 3.112379 -0.697846 -0.000341 7 1 0 -0.780921 2.017645 0.877910 8 1 0 4.055811 1.242664 -0.000398 9 1 0 1.909055 2.497419 -0.000987 10 6 0 -0.647582 1.349511 0.001614 11 6 0 -0.647582 -1.349511 0.001614 12 1 0 1.909055 -2.497419 -0.000987 13 1 0 4.055811 -1.242664 -0.000399 14 1 0 -0.780921 -2.017645 0.877910 15 8 0 -2.541300 0.000000 -1.247247 16 8 0 -2.544786 0.000000 1.244037 17 16 0 -1.807507 0.000000 -0.000271 18 1 0 -0.781395 -2.020478 -0.872123 19 1 0 -0.781395 2.020477 -0.872123 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5272450 0.6758194 0.5999787 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 340.9485498895 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels Alder\products_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000115 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644788842 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9970 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 0.000076234 -0.000053548 0.000007650 2 6 -0.000100443 0.000053241 -0.000022561 3 6 0.000002910 0.000074988 0.000001320 4 6 0.000002908 -0.000074986 0.000001314 5 6 -0.000100441 -0.000053246 -0.000022560 6 6 0.000076237 0.000053551 0.000007672 7 1 0.000018605 0.000018528 -0.000000495 8 1 0.000009311 0.000019365 -0.000011127 9 1 0.000010087 0.000002617 0.000026558 10 6 -0.000013472 0.000023635 0.000065266 11 6 -0.000013474 -0.000023635 0.000065267 12 1 0.000010086 -0.000002615 0.000026559 13 1 0.000009311 -0.000019366 -0.000011126 14 1 0.000018604 -0.000018527 -0.000000495 15 8 -0.000172347 0.000000002 0.000354993 16 8 0.000068848 0.000000002 0.000055120 17 16 0.000087410 -0.000000005 -0.000371051 18 1 0.000004813 0.000034334 -0.000086153 19 1 0.000004813 -0.000034335 -0.000086151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371051 RMS 0.000083336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000394318 RMS 0.000043926 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.80D-06 DEPred=-1.47D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-02 DXNew= 4.0363D+00 3.9349D-02 Trust test= 1.22D+00 RLast= 1.31D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00125 0.01129 0.01359 0.01593 0.01850 Eigenvalues --- 0.02096 0.02101 0.02119 0.02152 0.02457 Eigenvalues --- 0.03098 0.04732 0.05376 0.05911 0.06308 Eigenvalues --- 0.08063 0.08277 0.08584 0.09118 0.09142 Eigenvalues --- 0.10509 0.13452 0.15738 0.16000 0.16000 Eigenvalues --- 0.16015 0.22000 0.22542 0.23286 0.24050 Eigenvalues --- 0.24650 0.26392 0.26685 0.31719 0.32519 Eigenvalues --- 0.33057 0.33114 0.33130 0.34857 0.34922 Eigenvalues --- 0.35032 0.35106 0.36797 0.39923 0.41738 Eigenvalues --- 0.44209 0.46437 0.46505 0.60951 0.70077 Eigenvalues --- 0.97926 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.95443757D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21209 -0.19303 -0.04885 0.02893 0.00087 Iteration 1 RMS(Cart)= 0.00146578 RMS(Int)= 0.00000735 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000727 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65040 -0.00010 0.00000 -0.00024 -0.00023 2.65017 R2 2.63748 -0.00002 0.00008 -0.00006 0.00002 2.63749 R3 2.05875 -0.00002 0.00002 -0.00006 -0.00004 2.05871 R4 2.63261 0.00000 -0.00002 0.00008 0.00006 2.63267 R5 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R6 2.68218 -0.00007 -0.00004 -0.00013 -0.00017 2.68201 R7 2.81674 0.00001 -0.00016 0.00019 0.00003 2.81676 R8 2.63261 0.00000 -0.00002 0.00008 0.00006 2.63267 R9 2.81674 0.00001 -0.00016 0.00019 0.00003 2.81676 R10 2.65040 -0.00010 0.00000 -0.00024 -0.00023 2.65017 R11 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R12 2.05875 -0.00002 0.00002 -0.00006 -0.00004 2.05871 R13 2.09757 -0.00001 -0.00013 0.00004 -0.00009 2.09749 R14 3.36276 -0.00002 0.00004 0.00002 0.00006 3.36282 R15 2.09710 0.00009 -0.00003 0.00026 0.00024 2.09734 R16 2.09757 -0.00001 -0.00013 0.00004 -0.00009 2.09749 R17 3.36276 -0.00002 0.00004 0.00002 0.00006 3.36282 R18 2.09710 0.00009 -0.00003 0.00026 0.00024 2.09734 R19 2.73417 -0.00039 -0.00033 -0.00035 -0.00069 2.73348 R20 2.73318 0.00008 0.00007 0.00010 0.00017 2.73335 A1 2.10256 0.00000 -0.00002 0.00002 0.00000 2.10257 A2 2.08612 0.00001 0.00004 0.00007 0.00011 2.08624 A3 2.09450 -0.00001 -0.00002 -0.00010 -0.00011 2.09438 A4 2.08392 0.00000 0.00001 0.00001 0.00002 2.08394 A5 2.09748 0.00001 0.00005 0.00004 0.00009 2.09757 A6 2.10178 -0.00001 -0.00006 -0.00005 -0.00011 2.10168 A7 2.09670 -0.00001 0.00001 -0.00003 -0.00002 2.09668 A8 2.17201 0.00000 0.00000 0.00000 -0.00001 2.17200 A9 2.01447 0.00000 -0.00001 0.00003 0.00004 2.01451 A10 2.09670 -0.00001 0.00001 -0.00003 -0.00002 2.09668 A11 2.01447 0.00000 -0.00001 0.00003 0.00004 2.01451 A12 2.17201 0.00000 0.00000 0.00000 -0.00001 2.17200 A13 2.08392 0.00000 0.00001 0.00001 0.00002 2.08394 A14 2.10178 -0.00001 -0.00006 -0.00005 -0.00011 2.10168 A15 2.09748 0.00001 0.00005 0.00004 0.00009 2.09757 A16 2.10256 0.00000 -0.00002 0.00002 0.00000 2.10257 A17 2.09450 -0.00001 -0.00002 -0.00010 -0.00011 2.09438 A18 2.08612 0.00001 0.00004 0.00007 0.00011 2.08624 A19 1.94701 0.00001 0.00026 0.00006 0.00031 1.94731 A20 1.83711 0.00000 0.00001 -0.00007 -0.00002 1.83709 A21 1.94758 0.00000 -0.00030 0.00007 -0.00024 1.94733 A22 1.95953 -0.00002 0.00003 -0.00021 -0.00018 1.95935 A23 1.81641 0.00001 0.00023 0.00015 0.00039 1.81680 A24 1.95961 0.00000 -0.00024 0.00000 -0.00026 1.95935 A25 1.94701 0.00001 0.00026 0.00006 0.00031 1.94731 A26 1.83711 0.00000 0.00001 -0.00007 -0.00002 1.83709 A27 1.94758 0.00000 -0.00030 0.00007 -0.00024 1.94733 A28 1.95953 -0.00002 0.00003 -0.00021 -0.00018 1.95935 A29 1.81641 0.00001 0.00023 0.00015 0.00039 1.81680 A30 1.95961 0.00000 -0.00024 0.00000 -0.00026 1.95935 A31 1.72161 -0.00001 -0.00014 0.00007 -0.00003 1.72158 A32 1.90868 0.00000 -0.00009 0.00006 -0.00004 1.90864 A33 1.90854 0.00002 0.00018 -0.00001 0.00016 1.90870 A34 1.90868 0.00000 -0.00009 0.00006 -0.00004 1.90864 A35 1.90854 0.00002 0.00018 -0.00001 0.00016 1.90870 A36 2.07480 -0.00002 -0.00006 -0.00013 -0.00018 2.07462 D1 0.00047 0.00000 -0.00010 -0.00003 -0.00013 0.00034 D2 -3.14069 -0.00001 0.00010 -0.00054 -0.00045 -3.14114 D3 -3.14101 -0.00001 -0.00006 -0.00009 -0.00015 -3.14116 D4 0.00100 -0.00001 0.00014 -0.00060 -0.00046 0.00054 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14149 0.00000 0.00004 -0.00006 -0.00002 -3.14150 D7 3.14149 0.00000 -0.00004 0.00006 0.00002 3.14150 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00047 0.00000 0.00010 0.00003 0.00013 -0.00034 D10 3.14103 0.00001 0.00030 -0.00009 0.00021 3.14124 D11 3.14069 0.00001 -0.00010 0.00054 0.00045 3.14114 D12 -0.00099 0.00001 0.00011 0.00042 0.00053 -0.00046 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14151 0.00000 0.00019 -0.00011 0.00007 3.14158 D15 -3.14151 0.00000 -0.00019 0.00011 -0.00007 -3.14158 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.01350 -0.00001 0.00180 -0.00019 0.00161 -1.01189 D18 3.14009 0.00000 0.00160 0.00007 0.00166 -3.14143 D19 1.01007 0.00001 0.00205 0.00008 0.00213 1.01220 D20 2.12801 -0.00001 0.00199 -0.00031 0.00168 2.12969 D21 -0.00159 0.00000 0.00179 -0.00005 0.00174 0.00015 D22 -2.13161 0.00001 0.00225 -0.00004 0.00221 -2.12940 D23 0.00047 0.00000 -0.00010 -0.00003 -0.00013 0.00034 D24 -3.14069 -0.00001 0.00010 -0.00054 -0.00045 -3.14114 D25 -3.14103 -0.00001 -0.00030 0.00009 -0.00021 -3.14124 D26 0.00099 -0.00001 -0.00011 -0.00042 -0.00053 0.00046 D27 -2.12801 0.00001 -0.00199 0.00031 -0.00168 -2.12969 D28 0.00159 0.00000 -0.00179 0.00005 -0.00174 -0.00015 D29 2.13161 -0.00001 -0.00225 0.00004 -0.00221 2.12940 D30 1.01350 0.00001 -0.00180 0.00019 -0.00161 1.01189 D31 -3.14009 0.00000 -0.00160 -0.00007 -0.00166 3.14143 D32 -1.01007 -0.00001 -0.00205 -0.00008 -0.00213 -1.01220 D33 -0.00047 0.00000 0.00010 0.00003 0.00013 -0.00034 D34 3.14101 0.00001 0.00006 0.00009 0.00015 3.14116 D35 3.14069 0.00001 -0.00010 0.00054 0.00044 3.14114 D36 -0.00100 0.00001 -0.00014 0.00060 0.00046 -0.00054 D37 0.00220 -0.00001 -0.00248 0.00007 -0.00241 -0.00021 D38 -1.98972 0.00000 -0.00229 -0.00004 -0.00234 -1.99206 D39 1.99393 0.00001 -0.00229 0.00009 -0.00220 1.99173 D40 -2.11926 -0.00001 -0.00283 0.00016 -0.00267 -2.12194 D41 2.17199 -0.00001 -0.00264 0.00005 -0.00260 2.16940 D42 -0.12754 0.00001 -0.00263 0.00018 -0.00245 -0.13000 D43 2.12441 -0.00001 -0.00298 0.00010 -0.00287 2.12154 D44 0.13248 -0.00001 -0.00279 -0.00001 -0.00280 0.12969 D45 -2.16705 0.00000 -0.00278 0.00012 -0.00265 -2.16971 D46 -0.00220 0.00001 0.00248 -0.00007 0.00241 0.00021 D47 1.98972 0.00000 0.00229 0.00004 0.00234 1.99206 D48 -1.99393 -0.00001 0.00229 -0.00009 0.00220 -1.99173 D49 2.11926 0.00001 0.00283 -0.00016 0.00267 2.12194 D50 -2.17200 0.00001 0.00264 -0.00005 0.00260 -2.16940 D51 0.12754 -0.00001 0.00263 -0.00018 0.00245 0.13000 D52 -2.12441 0.00001 0.00298 -0.00010 0.00287 -2.12154 D53 -0.13248 0.00001 0.00279 0.00001 0.00280 -0.12969 D54 2.16705 0.00000 0.00278 -0.00012 0.00265 2.16971 Item Value Threshold Converged? Maximum Force 0.000394 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.005685 0.001800 NO RMS Displacement 0.001466 0.001200 NO Predicted change in Energy=-3.359047D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.095815 -0.697847 -0.049301 2 6 0 -1.888084 -1.408954 -0.098900 3 6 0 -0.684171 -0.709632 -0.147944 4 6 0 -0.684169 0.709629 -0.147962 5 6 0 -1.888080 1.408956 -0.098937 6 6 0 -3.095813 0.697854 -0.049319 7 1 0 0.830065 -2.019032 0.666274 8 1 0 -4.038491 -1.242544 -0.010489 9 1 0 -1.893540 -2.497362 -0.099089 10 6 0 0.660942 -1.349524 -0.202709 11 6 0 0.660945 1.349516 -0.202744 12 1 0 -1.893534 2.497364 -0.099154 13 1 0 -4.038488 1.242554 -0.010522 14 1 0 0.830070 2.019047 0.666220 15 8 0 2.504490 -0.000024 -1.523929 16 8 0 2.605372 0.000009 0.964946 17 16 0 1.819959 -0.000006 -0.249660 18 1 0 0.758972 2.018748 -1.082696 19 1 0 0.758967 -2.018779 -1.082642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402408 0.000000 3 C 2.413689 1.393149 0.000000 4 C 2.794058 2.437255 1.419261 0.000000 5 C 2.428932 2.817911 2.437255 1.393149 0.000000 6 C 1.395701 2.428932 2.794058 2.413689 1.402408 7 H 4.203583 2.888948 2.161109 3.225132 4.441280 8 H 1.089421 2.158648 3.399169 3.883472 3.415047 9 H 2.164762 1.088421 2.158921 3.427792 3.906322 10 C 3.815945 2.551831 1.490567 2.460169 3.757325 11 C 4.281179 3.757325 2.460169 1.490567 2.551831 12 H 3.414285 3.906322 3.427792 2.158921 1.088421 13 H 2.157613 3.415047 3.883472 3.399169 2.158648 14 H 4.827635 4.441280 3.225132 2.161109 2.888948 15 O 5.833087 4.828095 3.544635 3.544635 4.828095 16 O 5.832602 4.827846 3.544462 3.544462 4.827846 17 S 4.969101 3.969565 2.604723 2.604723 3.969565 18 H 4.827751 4.441160 3.224977 2.161059 2.889034 19 H 4.203808 2.889034 2.161059 3.224977 4.441160 6 7 8 9 10 6 C 0.000000 7 H 4.827635 0.000000 8 H 2.157613 4.976322 0.000000 9 H 3.414285 2.869252 2.486611 0.000000 10 C 4.281179 1.109943 4.704579 2.802436 0.000000 11 C 3.815945 3.482946 5.370330 4.618941 2.699040 12 H 2.164762 5.329325 4.312263 4.994725 4.618941 13 H 1.089421 5.899051 2.485098 4.312263 5.370330 14 H 4.203583 4.038079 5.899051 5.329325 3.482946 15 O 5.833087 3.417174 6.829711 5.254478 2.639213 16 O 5.832602 2.705078 6.829080 5.254450 2.639217 17 S 4.969101 2.428022 5.993542 4.477671 1.779529 18 H 4.203808 4.400865 5.899263 5.329029 3.482706 19 H 4.827751 1.750361 4.976712 2.869184 1.109863 11 12 13 14 15 11 C 0.000000 12 H 2.802436 0.000000 13 H 4.704579 2.486611 0.000000 14 H 1.109943 2.869252 4.976322 0.000000 15 O 2.639213 5.254478 6.829711 3.417174 0.000000 16 O 2.639217 5.254450 6.829080 2.705078 2.490919 17 S 1.779529 4.477671 5.993542 2.428022 1.446493 18 H 1.109863 2.869184 4.976712 1.750361 2.704987 19 H 3.482706 5.329029 5.899264 4.400865 2.704987 16 17 18 19 16 O 0.000000 17 S 1.446424 0.000000 18 H 3.417212 2.427964 0.000000 19 H 3.417212 2.427964 4.037527 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.112343 0.697851 0.000213 2 6 0 1.903592 1.408955 -0.000198 3 6 0 0.698682 0.709630 -0.000192 4 6 0 0.698682 -0.709630 -0.000192 5 6 0 1.903592 -1.408955 -0.000198 6 6 0 3.112343 -0.697851 0.000213 7 1 0 -0.781163 2.019039 0.874964 8 1 0 4.055816 1.242549 0.000618 9 1 0 1.909034 2.497363 -0.000623 10 6 0 -0.647546 1.349520 -0.000173 11 6 0 -0.647546 -1.349520 -0.000173 12 1 0 1.909034 -2.497363 -0.000623 13 1 0 4.055816 -1.242549 0.000618 14 1 0 -0.781163 -2.019040 0.874964 15 8 0 -2.543339 0.000000 -1.245247 16 8 0 -2.542839 0.000000 1.245672 17 16 0 -1.807511 0.000000 0.000105 18 1 0 -0.781306 -2.018763 -0.875397 19 1 0 -0.781306 2.018764 -0.875397 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275219 0.6758235 0.5999782 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 340.9527359266 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels Alder\products_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000099 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101645162266 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9971 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 0.000015303 -0.000051730 0.000003881 2 6 -0.000036871 -0.000002977 -0.000003147 3 6 0.000028567 0.000031913 -0.000001479 4 6 0.000028569 -0.000031914 -0.000001463 5 6 -0.000036872 0.000002980 -0.000003151 6 6 0.000015299 0.000051729 0.000003835 7 1 -0.000003474 0.000000631 -0.000004556 8 1 -0.000002523 0.000004039 -0.000007341 9 1 0.000005933 -0.000003798 0.000011872 10 6 -0.000000296 0.000031402 0.000027479 11 6 -0.000000294 -0.000031403 0.000027484 12 1 0.000005933 0.000003798 0.000011869 13 1 -0.000002523 -0.000004039 -0.000007339 14 1 -0.000003472 -0.000000631 -0.000004554 15 8 -0.000021631 0.000000005 0.000042606 16 8 0.000002550 -0.000000003 0.000007950 17 16 0.000002566 0.000000000 -0.000055281 18 1 0.000001617 0.000023025 -0.000024333 19 1 0.000001617 -0.000023026 -0.000024333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055281 RMS 0.000020532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047769 RMS 0.000009287 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -3.73D-07 DEPred=-3.36D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.28D-02 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00128 0.01129 0.01357 0.01593 0.01800 Eigenvalues --- 0.02096 0.02101 0.02118 0.02152 0.02469 Eigenvalues --- 0.03098 0.04716 0.05404 0.05912 0.06307 Eigenvalues --- 0.08063 0.08422 0.08583 0.09118 0.09151 Eigenvalues --- 0.10595 0.13452 0.15483 0.16000 0.16000 Eigenvalues --- 0.16017 0.22000 0.22533 0.23335 0.24051 Eigenvalues --- 0.24650 0.26264 0.26685 0.31719 0.31805 Eigenvalues --- 0.33057 0.33093 0.33130 0.34857 0.34906 Eigenvalues --- 0.35032 0.35094 0.36688 0.37695 0.41737 Eigenvalues --- 0.43382 0.46437 0.47221 0.61972 0.69236 Eigenvalues --- 0.97723 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.79754235D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16045 -0.15555 -0.02579 0.02558 -0.00468 Iteration 1 RMS(Cart)= 0.00016272 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65017 -0.00001 0.00000 -0.00005 -0.00005 2.65012 R2 2.63749 0.00004 0.00002 0.00009 0.00011 2.63760 R3 2.05871 0.00000 0.00000 0.00000 0.00000 2.05871 R4 2.63267 0.00002 0.00003 0.00004 0.00006 2.63273 R5 2.05682 0.00000 0.00001 0.00001 0.00001 2.05683 R6 2.68201 -0.00002 -0.00001 -0.00007 -0.00007 2.68194 R7 2.81676 -0.00001 0.00000 -0.00004 -0.00004 2.81672 R8 2.63267 0.00002 0.00003 0.00004 0.00006 2.63273 R9 2.81676 -0.00001 0.00000 -0.00004 -0.00004 2.81672 R10 2.65017 -0.00001 0.00000 -0.00005 -0.00005 2.65012 R11 2.05682 0.00000 0.00001 0.00001 0.00001 2.05683 R12 2.05871 0.00000 0.00000 0.00000 0.00000 2.05871 R13 2.09749 0.00000 -0.00001 -0.00001 -0.00002 2.09747 R14 3.36282 -0.00001 -0.00004 -0.00001 -0.00004 3.36278 R15 2.09734 0.00003 0.00009 0.00004 0.00013 2.09747 R16 2.09749 0.00000 -0.00001 -0.00001 -0.00002 2.09747 R17 3.36282 -0.00001 -0.00004 -0.00001 -0.00004 3.36278 R18 2.09734 0.00003 0.00009 0.00004 0.00013 2.09747 R19 2.73348 -0.00005 -0.00006 -0.00004 -0.00010 2.73337 R20 2.73335 0.00001 0.00000 0.00003 0.00002 2.73337 A1 2.10257 0.00000 0.00000 0.00000 0.00000 2.10256 A2 2.08624 0.00001 0.00001 0.00003 0.00004 2.08628 A3 2.09438 0.00000 -0.00001 -0.00003 -0.00004 2.09434 A4 2.08394 0.00000 0.00001 -0.00002 -0.00001 2.08393 A5 2.09757 0.00001 0.00000 0.00005 0.00005 2.09762 A6 2.10168 0.00000 -0.00001 -0.00003 -0.00004 2.10163 A7 2.09668 0.00000 0.00000 0.00002 0.00001 2.09669 A8 2.17200 -0.00001 0.00000 -0.00002 -0.00002 2.17198 A9 2.01451 0.00000 0.00001 0.00001 0.00001 2.01451 A10 2.09668 0.00000 0.00000 0.00002 0.00001 2.09669 A11 2.01451 0.00000 0.00001 0.00001 0.00001 2.01451 A12 2.17200 -0.00001 0.00000 -0.00002 -0.00002 2.17198 A13 2.08394 0.00000 0.00001 -0.00002 -0.00001 2.08393 A14 2.10168 0.00000 -0.00001 -0.00003 -0.00004 2.10163 A15 2.09757 0.00001 0.00000 0.00005 0.00005 2.09762 A16 2.10257 0.00000 0.00000 0.00000 0.00000 2.10256 A17 2.09438 0.00000 -0.00001 -0.00003 -0.00004 2.09434 A18 2.08624 0.00001 0.00001 0.00003 0.00004 2.08628 A19 1.94731 0.00000 0.00006 -0.00006 0.00000 1.94731 A20 1.83709 0.00000 -0.00002 0.00001 -0.00001 1.83708 A21 1.94733 0.00000 -0.00003 0.00001 -0.00002 1.94731 A22 1.95935 0.00000 0.00000 0.00001 0.00001 1.95936 A23 1.81680 0.00000 0.00003 -0.00002 0.00000 1.81680 A24 1.95935 0.00000 -0.00003 0.00005 0.00002 1.95937 A25 1.94731 0.00000 0.00006 -0.00006 0.00000 1.94731 A26 1.83709 0.00000 -0.00002 0.00001 -0.00001 1.83708 A27 1.94733 0.00000 -0.00003 0.00001 -0.00002 1.94731 A28 1.95935 0.00000 0.00000 0.00001 0.00001 1.95936 A29 1.81680 0.00000 0.00003 -0.00002 0.00000 1.81680 A30 1.95935 0.00000 -0.00003 0.00005 0.00002 1.95937 A31 1.72158 0.00000 0.00004 -0.00003 0.00000 1.72158 A32 1.90864 0.00000 -0.00002 0.00003 0.00001 1.90865 A33 1.90870 0.00000 0.00004 -0.00005 -0.00001 1.90869 A34 1.90864 0.00000 -0.00002 0.00003 0.00001 1.90865 A35 1.90870 0.00000 0.00004 -0.00005 -0.00001 1.90869 A36 2.07462 0.00000 -0.00006 0.00006 -0.00001 2.07462 D1 0.00034 0.00000 -0.00004 -0.00024 -0.00028 0.00006 D2 -3.14114 -0.00001 -0.00022 -0.00009 -0.00031 -3.14144 D3 -3.14116 -0.00001 -0.00007 -0.00028 -0.00035 -3.14151 D4 0.00054 -0.00001 -0.00024 -0.00014 -0.00038 0.00017 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14150 0.00000 -0.00003 -0.00005 -0.00007 -3.14158 D7 3.14150 0.00000 0.00003 0.00005 0.00007 3.14158 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00034 0.00000 0.00004 0.00024 0.00028 -0.00006 D10 3.14124 0.00000 -0.00001 0.00028 0.00027 3.14151 D11 3.14114 0.00001 0.00022 0.00009 0.00030 3.14144 D12 -0.00046 0.00000 0.00016 0.00014 0.00030 -0.00017 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14158 0.00000 -0.00005 0.00004 -0.00001 3.14158 D15 -3.14158 0.00000 0.00005 -0.00004 0.00001 -3.14158 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.01189 0.00000 0.00025 -0.00023 0.00002 -1.01187 D18 -3.14143 0.00000 0.00023 -0.00021 0.00001 -3.14142 D19 1.01220 0.00000 0.00030 -0.00029 0.00001 1.01221 D20 2.12969 0.00000 0.00020 -0.00018 0.00002 2.12971 D21 0.00015 0.00000 0.00018 -0.00017 0.00001 0.00016 D22 -2.12940 0.00000 0.00025 -0.00024 0.00000 -2.12939 D23 0.00034 0.00000 -0.00004 -0.00024 -0.00028 0.00006 D24 -3.14114 -0.00001 -0.00022 -0.00009 -0.00030 -3.14144 D25 -3.14124 0.00000 0.00001 -0.00028 -0.00027 -3.14151 D26 0.00046 0.00000 -0.00016 -0.00014 -0.00030 0.00017 D27 -2.12969 0.00000 -0.00020 0.00018 -0.00002 -2.12971 D28 -0.00015 0.00000 -0.00018 0.00017 -0.00001 -0.00016 D29 2.12940 0.00000 -0.00025 0.00024 0.00000 2.12939 D30 1.01189 0.00000 -0.00025 0.00023 -0.00002 1.01187 D31 3.14143 0.00000 -0.00023 0.00021 -0.00001 3.14142 D32 -1.01220 0.00000 -0.00030 0.00029 -0.00001 -1.01221 D33 -0.00034 0.00000 0.00004 0.00024 0.00028 -0.00006 D34 3.14116 0.00001 0.00007 0.00028 0.00035 3.14151 D35 3.14114 0.00001 0.00022 0.00009 0.00031 3.14144 D36 -0.00054 0.00001 0.00024 0.00014 0.00038 -0.00017 D37 -0.00021 0.00000 -0.00024 0.00023 -0.00001 -0.00022 D38 -1.99206 0.00000 -0.00024 0.00021 -0.00003 -1.99209 D39 1.99173 0.00000 -0.00018 0.00015 -0.00002 1.99171 D40 -2.12194 0.00000 -0.00030 0.00030 -0.00001 -2.12194 D41 2.16940 0.00000 -0.00030 0.00027 -0.00003 2.16937 D42 -0.13000 0.00000 -0.00023 0.00021 -0.00002 -0.13002 D43 2.12154 0.00000 -0.00031 0.00028 -0.00003 2.12151 D44 0.12969 0.00000 -0.00031 0.00026 -0.00005 0.12964 D45 -2.16971 0.00000 -0.00024 0.00020 -0.00004 -2.16975 D46 0.00021 0.00000 0.00024 -0.00024 0.00001 0.00022 D47 1.99206 0.00000 0.00024 -0.00021 0.00003 1.99209 D48 -1.99173 0.00000 0.00018 -0.00015 0.00002 -1.99171 D49 2.12194 0.00000 0.00030 -0.00030 0.00001 2.12194 D50 -2.16940 0.00000 0.00030 -0.00027 0.00003 -2.16937 D51 0.13000 0.00000 0.00023 -0.00021 0.00002 0.13002 D52 -2.12154 0.00000 0.00031 -0.00028 0.00003 -2.12151 D53 -0.12969 0.00000 0.00031 -0.00026 0.00005 -0.12964 D54 2.16971 0.00000 0.00024 -0.00020 0.00004 2.16975 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000845 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-2.596811D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4024 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3957 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3931 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4193 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4906 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3931 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4906 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4024 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0894 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1099 -DE/DX = 0.0 ! ! R14 R(10,17) 1.7795 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1099 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1099 -DE/DX = 0.0 ! ! R17 R(11,17) 1.7795 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1099 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4465 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4682 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.5326 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9993 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4011 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.1817 -DE/DX = 0.0 ! ! A6 A(3,2,9) 120.4172 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1307 -DE/DX = 0.0 ! ! A8 A(2,3,10) 124.4466 -DE/DX = 0.0 ! ! A9 A(4,3,10) 115.4227 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1307 -DE/DX = 0.0 ! ! A11 A(3,4,11) 115.4227 -DE/DX = 0.0 ! ! A12 A(5,4,11) 124.4466 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.4011 -DE/DX = 0.0 ! ! A14 A(4,5,12) 120.4172 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.1817 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4682 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.9993 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.5326 -DE/DX = 0.0 ! ! A19 A(3,10,7) 111.5729 -DE/DX = 0.0 ! ! A20 A(3,10,17) 105.2576 -DE/DX = 0.0 ! ! A21 A(3,10,19) 111.5739 -DE/DX = 0.0 ! ! A22 A(7,10,17) 112.2625 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.0948 -DE/DX = 0.0 ! ! A24 A(17,10,19) 112.2626 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.5729 -DE/DX = 0.0 ! ! A26 A(4,11,17) 105.2576 -DE/DX = 0.0 ! ! A27 A(4,11,18) 111.5739 -DE/DX = 0.0 ! ! A28 A(14,11,17) 112.2625 -DE/DX = 0.0 ! ! A29 A(14,11,18) 104.0948 -DE/DX = 0.0 ! ! A30 A(17,11,18) 112.2626 -DE/DX = 0.0 ! ! A31 A(10,17,11) 98.6393 -DE/DX = 0.0 ! ! A32 A(10,17,15) 109.357 -DE/DX = 0.0 ! ! A33 A(10,17,16) 109.3607 -DE/DX = 0.0 ! ! A34 A(11,17,15) 109.3571 -DE/DX = 0.0 ! ! A35 A(11,17,16) 109.3607 -DE/DX = 0.0 ! ! A36 A(15,17,16) 118.8672 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0196 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.974 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.9753 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0311 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.9949 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.9949 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0196 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.9799 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9741 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -0.0265 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 179.9995 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.9995 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -57.9771 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) -179.9907 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) 57.9949 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 122.0224 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) 0.0087 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) -122.0056 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0196 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.9741 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -179.9799 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 0.0265 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -122.0224 -DE/DX = 0.0 ! ! D28 D(3,4,11,17) -0.0087 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 122.0056 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 57.977 -DE/DX = 0.0 ! ! D31 D(5,4,11,17) 179.9907 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -57.995 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0196 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.9753 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.974 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.0311 -DE/DX = 0.0 ! ! D37 D(3,10,17,11) -0.0121 -DE/DX = 0.0 ! ! D38 D(3,10,17,15) -114.1367 -DE/DX = 0.0 ! ! D39 D(3,10,17,16) 114.1177 -DE/DX = 0.0 ! ! D40 D(7,10,17,11) -121.5781 -DE/DX = 0.0 ! ! D41 D(7,10,17,15) 124.2973 -DE/DX = 0.0 ! ! D42 D(7,10,17,16) -7.4483 -DE/DX = 0.0 ! ! D43 D(19,10,17,11) 121.5551 -DE/DX = 0.0 ! ! D44 D(19,10,17,15) 7.4305 -DE/DX = 0.0 ! ! D45 D(19,10,17,16) -124.3151 -DE/DX = 0.0 ! ! D46 D(4,11,17,10) 0.0121 -DE/DX = 0.0 ! ! D47 D(4,11,17,15) 114.1367 -DE/DX = 0.0 ! ! D48 D(4,11,17,16) -114.1177 -DE/DX = 0.0 ! ! D49 D(14,11,17,10) 121.5781 -DE/DX = 0.0 ! ! D50 D(14,11,17,15) -124.2973 -DE/DX = 0.0 ! ! D51 D(14,11,17,16) 7.4483 -DE/DX = 0.0 ! ! D52 D(18,11,17,10) -121.5551 -DE/DX = 0.0 ! ! D53 D(18,11,17,15) -7.4305 -DE/DX = 0.0 ! ! D54 D(18,11,17,16) 124.3151 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.095815 -0.697847 -0.049301 2 6 0 -1.888084 -1.408954 -0.098900 3 6 0 -0.684171 -0.709632 -0.147944 4 6 0 -0.684169 0.709629 -0.147962 5 6 0 -1.888080 1.408956 -0.098937 6 6 0 -3.095813 0.697854 -0.049319 7 1 0 0.830065 -2.019032 0.666274 8 1 0 -4.038491 -1.242544 -0.010489 9 1 0 -1.893540 -2.497362 -0.099089 10 6 0 0.660942 -1.349524 -0.202709 11 6 0 0.660945 1.349516 -0.202744 12 1 0 -1.893534 2.497364 -0.099154 13 1 0 -4.038488 1.242554 -0.010522 14 1 0 0.830070 2.019047 0.666220 15 8 0 2.504490 -0.000024 -1.523929 16 8 0 2.605372 0.000009 0.964946 17 16 0 1.819959 -0.000006 -0.249660 18 1 0 0.758972 2.018748 -1.082696 19 1 0 0.758967 -2.018779 -1.082642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402408 0.000000 3 C 2.413689 1.393149 0.000000 4 C 2.794058 2.437255 1.419261 0.000000 5 C 2.428932 2.817911 2.437255 1.393149 0.000000 6 C 1.395701 2.428932 2.794058 2.413689 1.402408 7 H 4.203583 2.888948 2.161109 3.225132 4.441280 8 H 1.089421 2.158648 3.399169 3.883472 3.415047 9 H 2.164762 1.088421 2.158921 3.427792 3.906322 10 C 3.815945 2.551831 1.490567 2.460169 3.757325 11 C 4.281179 3.757325 2.460169 1.490567 2.551831 12 H 3.414285 3.906322 3.427792 2.158921 1.088421 13 H 2.157613 3.415047 3.883472 3.399169 2.158648 14 H 4.827635 4.441280 3.225132 2.161109 2.888948 15 O 5.833087 4.828095 3.544635 3.544635 4.828095 16 O 5.832602 4.827846 3.544462 3.544462 4.827846 17 S 4.969101 3.969565 2.604723 2.604723 3.969565 18 H 4.827751 4.441160 3.224977 2.161059 2.889034 19 H 4.203808 2.889034 2.161059 3.224977 4.441160 6 7 8 9 10 6 C 0.000000 7 H 4.827635 0.000000 8 H 2.157613 4.976322 0.000000 9 H 3.414285 2.869252 2.486611 0.000000 10 C 4.281179 1.109943 4.704579 2.802436 0.000000 11 C 3.815945 3.482946 5.370330 4.618941 2.699040 12 H 2.164762 5.329325 4.312263 4.994725 4.618941 13 H 1.089421 5.899051 2.485098 4.312263 5.370330 14 H 4.203583 4.038079 5.899051 5.329325 3.482946 15 O 5.833087 3.417174 6.829711 5.254478 2.639213 16 O 5.832602 2.705078 6.829080 5.254450 2.639217 17 S 4.969101 2.428022 5.993542 4.477671 1.779529 18 H 4.203808 4.400865 5.899263 5.329029 3.482706 19 H 4.827751 1.750361 4.976712 2.869184 1.109863 11 12 13 14 15 11 C 0.000000 12 H 2.802436 0.000000 13 H 4.704579 2.486611 0.000000 14 H 1.109943 2.869252 4.976322 0.000000 15 O 2.639213 5.254478 6.829711 3.417174 0.000000 16 O 2.639217 5.254450 6.829080 2.705078 2.490919 17 S 1.779529 4.477671 5.993542 2.428022 1.446493 18 H 1.109863 2.869184 4.976712 1.750361 2.704987 19 H 3.482706 5.329029 5.899264 4.400865 2.704987 16 17 18 19 16 O 0.000000 17 S 1.446424 0.000000 18 H 3.417212 2.427964 0.000000 19 H 3.417212 2.427964 4.037527 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.112343 0.697851 0.000213 2 6 0 1.903592 1.408955 -0.000198 3 6 0 0.698682 0.709630 -0.000192 4 6 0 0.698682 -0.709630 -0.000192 5 6 0 1.903592 -1.408955 -0.000198 6 6 0 3.112343 -0.697851 0.000213 7 1 0 -0.781163 2.019039 0.874964 8 1 0 4.055816 1.242549 0.000618 9 1 0 1.909034 2.497363 -0.000623 10 6 0 -0.647546 1.349520 -0.000173 11 6 0 -0.647546 -1.349520 -0.000173 12 1 0 1.909034 -2.497363 -0.000623 13 1 0 4.055816 -1.242549 0.000618 14 1 0 -0.781163 -2.019040 0.874964 15 8 0 -2.543339 0.000000 -1.245247 16 8 0 -2.542839 0.000000 1.245672 17 16 0 -1.807511 0.000000 0.000105 18 1 0 -0.781306 -2.018763 -0.875397 19 1 0 -0.781306 2.018764 -0.875397 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275219 0.6758235 0.5999782 ********************************************************************** 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 -- -1.17792 -1.11935 -1.04469 -1.03176 -0.99817 Alpha occ. eigenvalues -- -0.91464 -0.89283 -0.79310 -0.76059 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59575 -0.59535 -0.55559 Alpha occ. eigenvalues -- -0.54857 -0.53902 -0.53413 -0.52355 -0.52253 Alpha occ. eigenvalues -- -0.48036 -0.47607 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37287 -0.36103 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02408 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10708 0.12245 0.13357 0.13874 0.14557 Alpha virt. eigenvalues -- 0.15939 0.16283 0.16477 0.16963 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20412 0.20670 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32220 0.32729 Alpha virt. eigenvalues -- 0.32959 0.34534 0.36203 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17792 -1.11935 -1.04469 -1.03176 -0.99817 1 1 C 1S 0.03570 0.31606 0.00041 0.35826 0.15493 2 1PX -0.02234 -0.11103 -0.00005 -0.02773 -0.07834 3 1PY -0.00805 -0.06034 -0.00008 -0.07521 0.11339 4 1PZ 0.00000 -0.00003 0.00056 -0.00001 -0.00002 5 2 C 1S 0.06680 0.33437 0.00019 0.13759 0.38404 6 1PX -0.03216 -0.01606 0.00015 0.14982 -0.05679 7 1PY -0.02940 -0.13000 -0.00007 -0.04885 -0.00718 8 1PZ 0.00000 0.00002 0.00267 0.00003 0.00000 9 3 C 1S 0.19731 0.37294 -0.00021 -0.23070 0.28947 10 1PX -0.06147 0.09873 0.00022 0.17682 0.02740 11 1PY -0.04081 -0.06811 0.00004 0.04604 0.20382 12 1PZ 0.00001 0.00000 0.01281 -0.00001 0.00000 13 4 C 1S 0.19731 0.37294 -0.00021 -0.23070 -0.28947 14 1PX -0.06147 0.09873 0.00022 0.17682 -0.02740 15 1PY 0.04081 0.06811 -0.00004 -0.04604 0.20382 16 1PZ 0.00001 0.00000 0.01281 -0.00001 0.00000 17 5 C 1S 0.06680 0.33437 0.00019 0.13759 -0.38404 18 1PX -0.03216 -0.01606 0.00015 0.14982 0.05679 19 1PY 0.02940 0.13000 0.00007 0.04885 -0.00718 20 1PZ 0.00000 0.00002 0.00267 0.00003 0.00000 21 6 C 1S 0.03570 0.31606 0.00041 0.35826 -0.15493 22 1PX -0.02234 -0.11103 -0.00005 -0.02773 0.07834 23 1PY 0.00805 0.06034 0.00008 0.07521 0.11339 24 1PZ 0.00000 -0.00003 0.00056 -0.00001 0.00002 25 7 H 1S 0.08550 0.02939 0.02094 -0.09922 0.13856 26 8 H 1S 0.00704 0.08882 0.00015 0.13348 0.06549 27 9 H 1S 0.01993 0.09571 0.00005 0.03825 0.17242 28 10 C 1S 0.24859 0.08739 -0.00036 -0.28036 0.30512 29 1PX -0.03784 0.09860 -0.00004 -0.07437 0.07720 30 1PY -0.10562 -0.02276 0.00009 0.06470 0.02097 31 1PZ 0.00002 -0.00001 0.05006 -0.00005 -0.00001 32 11 C 1S 0.24859 0.08739 -0.00036 -0.28036 -0.30512 33 1PX -0.03784 0.09860 -0.00004 -0.07437 -0.07720 34 1PY 0.10562 0.02276 -0.00009 -0.06470 0.02097 35 1PZ 0.00002 -0.00001 0.05006 -0.00005 0.00001 36 12 H 1S 0.01993 0.09571 0.00005 0.03825 -0.17242 37 13 H 1S 0.00704 0.08882 0.00015 0.13348 -0.06549 38 14 H 1S 0.08550 0.02939 0.02094 -0.09922 -0.13856 39 15 O 1S 0.32648 -0.17527 -0.58700 0.25060 0.00000 40 1PX 0.12038 -0.03555 -0.13612 0.01095 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.02789 42 1PZ 0.20514 -0.09348 -0.15662 0.09981 0.00000 43 16 O 1S 0.32669 -0.17543 0.58739 0.24933 0.00000 44 1PX 0.12036 -0.03556 0.13603 0.01062 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.02789 46 1PZ -0.20526 0.09354 -0.15678 -0.09948 0.00000 47 17 S 1S 0.62022 -0.17517 -0.00009 0.05211 0.00000 48 1PX -0.05321 0.13031 -0.00018 -0.25447 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.12057 50 1PZ 0.00010 -0.00009 0.45512 -0.00044 0.00000 51 1D 0 0.04020 -0.02980 0.00008 0.04991 0.00000 52 1D+1 -0.00001 0.00001 -0.09996 0.00012 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.01767 -0.00610 -0.00001 0.01160 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.01982 56 18 H 1S 0.08550 0.02940 -0.02120 -0.09919 -0.13857 57 19 H 1S 0.08550 0.02940 -0.02120 -0.09919 0.13857 6 7 8 9 10 O O O O O Eigenvalues -- -0.91464 -0.89283 -0.79310 -0.76059 -0.72277 1 1 C 1S -0.24113 0.32271 -0.09269 0.28162 -0.06362 2 1PX 0.06918 0.14486 -0.11904 0.05308 -0.14102 3 1PY -0.16978 -0.12249 0.19274 0.18934 0.07427 4 1PZ 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52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.25914 32 11 C 1S 0.00000 1.14666 33 1PX 0.00000 0.00000 1.15815 34 1PY 0.00000 0.00000 0.00000 1.23315 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.25914 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84247 37 13 H 1S 0.00000 0.84885 38 14 H 1S 0.00000 0.00000 0.77287 39 15 O 1S 0.00000 0.00000 0.00000 1.87848 40 1PX 0.00000 0.00000 0.00000 0.00000 1.72635 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.83954 42 1PZ 0.00000 1.47984 43 16 O 1S 0.00000 0.00000 1.87845 44 1PX 0.00000 0.00000 0.00000 1.72647 45 1PY 0.00000 0.00000 0.00000 0.00000 1.83951 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.47973 47 17 S 1S 0.00000 1.21568 48 1PX 0.00000 0.00000 0.65773 49 1PY 0.00000 0.00000 0.00000 0.67442 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.63878 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D 0 0.12834 52 1D+1 0.00000 0.09426 53 1D-1 0.00000 0.00000 0.05866 54 1D+2 0.00000 0.00000 0.00000 0.01415 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.07360 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.77289 57 19 H 1S 0.00000 0.77289 Gross orbital populations: 1 1 1 C 1S 1.10574 2 1PX 1.03959 3 1PY 0.99564 4 1PZ 0.99624 5 2 C 1S 1.10634 6 1PX 0.97272 7 1PY 1.07362 8 1PZ 1.01698 9 3 C 1S 1.08287 10 1PX 0.92098 11 1PY 0.94869 12 1PZ 1.00442 13 4 C 1S 1.08287 14 1PX 0.92098 15 1PY 0.94869 16 1PZ 1.00442 17 5 C 1S 1.10634 18 1PX 0.97272 19 1PY 1.07362 20 1PZ 1.01698 21 6 C 1S 1.10574 22 1PX 1.03959 23 1PY 0.99564 24 1PZ 0.99624 25 7 H 1S 0.77287 26 8 H 1S 0.84885 27 9 H 1S 0.84247 28 10 C 1S 1.14666 29 1PX 1.15815 30 1PY 1.23315 31 1PZ 1.25914 32 11 C 1S 1.14666 33 1PX 1.15815 34 1PY 1.23315 35 1PZ 1.25914 36 12 H 1S 0.84247 37 13 H 1S 0.84885 38 14 H 1S 0.77287 39 15 O 1S 1.87848 40 1PX 1.72635 41 1PY 1.83954 42 1PZ 1.47984 43 16 O 1S 1.87845 44 1PX 1.72647 45 1PY 1.83951 46 1PZ 1.47973 47 17 S 1S 1.21568 48 1PX 0.65773 49 1PY 0.67442 50 1PZ 0.63878 51 1D 0 0.12834 52 1D+1 0.09426 53 1D-1 0.05866 54 1D+2 0.01415 55 1D-2 0.07360 56 18 H 1S 0.77289 57 19 H 1S 0.77289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137211 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169665 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.956957 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.956957 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169665 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137211 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 0.772875 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848853 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842473 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.797091 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.797091 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842473 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848853 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772875 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.924205 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924154 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.555621 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772885 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.772885 Mulliken charges: 1 1 C -0.137211 2 C -0.169665 3 C 0.043043 4 C 0.043043 5 C -0.169665 6 C -0.137211 7 H 0.227125 8 H 0.151147 9 H 0.157527 10 C -0.797091 11 C -0.797091 12 H 0.157527 13 H 0.151147 14 H 0.227125 15 O -0.924205 16 O -0.924154 17 S 2.444379 18 H 0.227115 19 H 0.227115 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013936 2 C -0.012138 3 C 0.043043 4 C 0.043043 5 C -0.012138 6 C 0.013936 10 C -0.342851 11 C -0.342851 15 O -0.924205 16 O -0.924154 17 S 2.444379 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5823 Y= 0.0000 Z= -0.0003 Tot= 5.5823 N-N= 3.409527359266D+02 E-N=-6.097473420083D+02 KE=-3.445632159883D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177923 -1.007980 2 O -1.119352 -1.081509 3 O -1.044691 -0.846533 4 O -1.031757 -0.985979 5 O -0.998170 -1.003180 6 O -0.914637 -0.917607 7 O -0.892828 -0.861536 8 O -0.793104 -0.778418 9 O -0.760593 -0.732021 10 O -0.722773 -0.650946 11 O -0.645350 -0.624182 12 O -0.598436 -0.585355 13 O -0.595750 -0.562594 14 O -0.595347 -0.506911 15 O -0.555593 -0.499048 16 O -0.548572 -0.543581 17 O -0.539022 -0.473662 18 O -0.534127 -0.487090 19 O -0.523547 -0.436738 20 O -0.522526 -0.393913 21 O -0.480356 -0.458395 22 O -0.476075 -0.442093 23 O -0.459288 -0.434136 24 O -0.433022 -0.302702 25 O -0.428158 -0.264086 26 O -0.421126 -0.258110 27 O -0.406537 -0.303774 28 O -0.372865 -0.395687 29 O -0.361027 -0.390397 30 V -0.007551 -0.287258 31 V -0.007475 -0.285221 32 V 0.024081 -0.191587 33 V 0.076913 -0.243506 34 V 0.096667 -0.192247 35 V 0.107077 -0.157868 36 V 0.122450 -0.172081 37 V 0.133570 -0.123915 38 V 0.138739 -0.114755 39 V 0.145570 -0.223751 40 V 0.159389 -0.193455 41 V 0.162832 -0.175408 42 V 0.164768 -0.183671 43 V 0.169626 -0.270378 44 V 0.172260 -0.200710 45 V 0.177261 -0.212125 46 V 0.187929 -0.248191 47 V 0.197849 -0.259566 48 V 0.204117 -0.266053 49 V 0.206696 -0.257908 50 V 0.209459 -0.234428 51 V 0.211512 -0.228980 52 V 0.214946 -0.200672 53 V 0.322203 -0.117598 54 V 0.327293 -0.116750 55 V 0.329587 -0.111704 56 V 0.345337 -0.076464 57 V 0.362030 -0.039394 Total kinetic energy from orbitals=-3.445632159883D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RPM6|ZDO|C8H8O2S1|EO1013|15-Dec-20 17|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-3.0958153164,-0.6978472 893,-0.0493012439|C,-1.8880840789,-1.4089543405,-0.0988997564|C,-0.684 1712052,-0.7096315024,-0.1479436794|C,-0.6841693383,0.7096289985,-0.14 796239|C,-1.8880803619,1.4089562982,-0.0989367146|C,-3.0958134693,0.69 78537362,-0.0493194252|H,0.8300651183,-2.019031913,0.6662738238|H,-4.0 384913654,-1.2425439063,-0.0104890916|H,-1.893540426,-2.4973617097,-0. 099088664|C,0.660941713,-1.3495238204,-0.2027085275|C,0.6609452578,1.3 495163362,-0.2027441938|H,-1.8935338378,2.4973636789,-0.099154195|H,-4 .0384880796,1.2425538589,-0.0105215213|H,0.8300704303,2.01904694,0.666 2204684|O,2.5044896536,-0.0000236467,-1.5239287655|O,2.605372493,0.000 0091444,0.9649463057|S,1.8199586365,-0.0000058891,-0.2496601343|H,0.75 89722318,2.0187479816,-1.0826958205|H,0.7589669445,-2.0187789683,-1.08 2642475||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1016452|RMSD=4.580e- 009|RMSF=2.053e-005|Dipole=-2.1944493,0.0000041,0.0892859|PG=C01 [X(C8 H8O2S1)]||@ FORGIVE MY NONSENSE AS I ALSO FORGIVE THOSE WHO THINK THEY TALK SENSE -- ROBERT FROST Job cpu time: 0 days 0 hours 2 minutes 58.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 20:17:34 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 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; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels Alder\products_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.0958153164,-0.6978472893,-0.0493012439 C,0,-1.8880840789,-1.4089543405,-0.0988997564 C,0,-0.6841712052,-0.7096315024,-0.1479436794 C,0,-0.6841693383,0.7096289985,-0.14796239 C,0,-1.8880803619,1.4089562982,-0.0989367146 C,0,-3.0958134693,0.6978537362,-0.0493194252 H,0,0.8300651183,-2.019031913,0.6662738238 H,0,-4.0384913654,-1.2425439063,-0.0104890916 H,0,-1.893540426,-2.4973617097,-0.099088664 C,0,0.660941713,-1.3495238204,-0.2027085275 C,0,0.6609452578,1.3495163362,-0.2027441938 H,0,-1.8935338378,2.4973636789,-0.099154195 H,0,-4.0384880796,1.2425538589,-0.0105215213 H,0,0.8300704303,2.01904694,0.6662204684 O,0,2.5044896536,-0.0000236467,-1.5239287655 O,0,2.605372493,0.0000091444,0.9649463057 S,0,1.8199586365,-0.0000058891,-0.2496601343 H,0,0.7589722318,2.0187479816,-1.0826958205 H,0,0.7589669445,-2.0187789683,-1.082642475 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4024 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3957 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3931 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4193 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4906 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3931 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4906 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4024 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0894 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1099 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.7795 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1099 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1099 calculate D2E/DX2 analytically ! ! R17 R(11,17) 1.7795 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1099 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4465 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4682 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.5326 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9993 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.4011 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.1817 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 120.4172 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1307 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 124.4466 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 115.4227 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.1307 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 115.4227 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 124.4466 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.4011 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 120.4172 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 120.1817 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.4682 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 119.9993 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 119.5326 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 111.5729 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 105.2576 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 111.5739 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 112.2625 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 104.0948 calculate D2E/DX2 analytically ! ! A24 A(17,10,19) 112.2626 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 111.5729 calculate D2E/DX2 analytically ! ! A26 A(4,11,17) 105.2576 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 111.5739 calculate D2E/DX2 analytically ! ! A28 A(14,11,17) 112.2625 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 104.0948 calculate D2E/DX2 analytically ! ! A30 A(17,11,18) 112.2626 calculate D2E/DX2 analytically ! ! A31 A(10,17,11) 98.6393 calculate D2E/DX2 analytically ! ! A32 A(10,17,15) 109.357 calculate D2E/DX2 analytically ! ! A33 A(10,17,16) 109.3607 calculate D2E/DX2 analytically ! ! A34 A(11,17,15) 109.3571 calculate D2E/DX2 analytically ! ! A35 A(11,17,16) 109.3607 calculate D2E/DX2 analytically ! ! A36 A(15,17,16) 118.8672 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0196 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.974 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.9753 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0311 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.9949 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.9949 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0196 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 179.9799 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.9741 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -0.0265 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 179.9995 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -179.9995 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -57.9771 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) -179.9907 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) 57.9949 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 122.0224 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) 0.0087 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) -122.0056 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0196 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.9741 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -179.9799 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 0.0265 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -122.0224 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,17) -0.0087 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 122.0056 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 57.977 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,17) 179.9907 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -57.995 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0196 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.9753 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.974 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.0311 calculate D2E/DX2 analytically ! ! D37 D(3,10,17,11) -0.0121 calculate D2E/DX2 analytically ! ! D38 D(3,10,17,15) -114.1367 calculate D2E/DX2 analytically ! ! D39 D(3,10,17,16) 114.1177 calculate D2E/DX2 analytically ! ! D40 D(7,10,17,11) -121.5781 calculate D2E/DX2 analytically ! ! D41 D(7,10,17,15) 124.2973 calculate D2E/DX2 analytically ! ! D42 D(7,10,17,16) -7.4483 calculate D2E/DX2 analytically ! ! D43 D(19,10,17,11) 121.5551 calculate D2E/DX2 analytically ! ! D44 D(19,10,17,15) 7.4305 calculate D2E/DX2 analytically ! ! D45 D(19,10,17,16) -124.3151 calculate D2E/DX2 analytically ! ! D46 D(4,11,17,10) 0.0121 calculate D2E/DX2 analytically ! ! D47 D(4,11,17,15) 114.1367 calculate D2E/DX2 analytically ! ! D48 D(4,11,17,16) -114.1177 calculate D2E/DX2 analytically ! ! D49 D(14,11,17,10) 121.5781 calculate D2E/DX2 analytically ! ! D50 D(14,11,17,15) -124.2973 calculate D2E/DX2 analytically ! ! D51 D(14,11,17,16) 7.4483 calculate D2E/DX2 analytically ! ! D52 D(18,11,17,10) -121.5551 calculate D2E/DX2 analytically ! ! D53 D(18,11,17,15) -7.4305 calculate D2E/DX2 analytically ! ! D54 D(18,11,17,16) 124.3151 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.095815 -0.697847 -0.049301 2 6 0 -1.888084 -1.408954 -0.098900 3 6 0 -0.684171 -0.709632 -0.147944 4 6 0 -0.684169 0.709629 -0.147962 5 6 0 -1.888080 1.408956 -0.098937 6 6 0 -3.095813 0.697854 -0.049319 7 1 0 0.830065 -2.019032 0.666274 8 1 0 -4.038491 -1.242544 -0.010489 9 1 0 -1.893540 -2.497362 -0.099089 10 6 0 0.660942 -1.349524 -0.202709 11 6 0 0.660945 1.349516 -0.202744 12 1 0 -1.893534 2.497364 -0.099154 13 1 0 -4.038488 1.242554 -0.010522 14 1 0 0.830070 2.019047 0.666220 15 8 0 2.504490 -0.000024 -1.523929 16 8 0 2.605372 0.000009 0.964946 17 16 0 1.819959 -0.000006 -0.249660 18 1 0 0.758972 2.018748 -1.082696 19 1 0 0.758967 -2.018779 -1.082642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402408 0.000000 3 C 2.413689 1.393149 0.000000 4 C 2.794058 2.437255 1.419261 0.000000 5 C 2.428932 2.817911 2.437255 1.393149 0.000000 6 C 1.395701 2.428932 2.794058 2.413689 1.402408 7 H 4.203583 2.888948 2.161109 3.225132 4.441280 8 H 1.089421 2.158648 3.399169 3.883472 3.415047 9 H 2.164762 1.088421 2.158921 3.427792 3.906322 10 C 3.815945 2.551831 1.490567 2.460169 3.757325 11 C 4.281179 3.757325 2.460169 1.490567 2.551831 12 H 3.414285 3.906322 3.427792 2.158921 1.088421 13 H 2.157613 3.415047 3.883472 3.399169 2.158648 14 H 4.827635 4.441280 3.225132 2.161109 2.888948 15 O 5.833087 4.828095 3.544635 3.544635 4.828095 16 O 5.832602 4.827846 3.544462 3.544462 4.827846 17 S 4.969101 3.969565 2.604723 2.604723 3.969565 18 H 4.827751 4.441160 3.224977 2.161059 2.889034 19 H 4.203808 2.889034 2.161059 3.224977 4.441160 6 7 8 9 10 6 C 0.000000 7 H 4.827635 0.000000 8 H 2.157613 4.976322 0.000000 9 H 3.414285 2.869252 2.486611 0.000000 10 C 4.281179 1.109943 4.704579 2.802436 0.000000 11 C 3.815945 3.482946 5.370330 4.618941 2.699040 12 H 2.164762 5.329325 4.312263 4.994725 4.618941 13 H 1.089421 5.899051 2.485098 4.312263 5.370330 14 H 4.203583 4.038079 5.899051 5.329325 3.482946 15 O 5.833087 3.417174 6.829711 5.254478 2.639213 16 O 5.832602 2.705078 6.829080 5.254450 2.639217 17 S 4.969101 2.428022 5.993542 4.477671 1.779529 18 H 4.203808 4.400865 5.899263 5.329029 3.482706 19 H 4.827751 1.750361 4.976712 2.869184 1.109863 11 12 13 14 15 11 C 0.000000 12 H 2.802436 0.000000 13 H 4.704579 2.486611 0.000000 14 H 1.109943 2.869252 4.976322 0.000000 15 O 2.639213 5.254478 6.829711 3.417174 0.000000 16 O 2.639217 5.254450 6.829080 2.705078 2.490919 17 S 1.779529 4.477671 5.993542 2.428022 1.446493 18 H 1.109863 2.869184 4.976712 1.750361 2.704987 19 H 3.482706 5.329029 5.899264 4.400865 2.704987 16 17 18 19 16 O 0.000000 17 S 1.446424 0.000000 18 H 3.417212 2.427964 0.000000 19 H 3.417212 2.427964 4.037527 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.112343 0.697851 0.000213 2 6 0 1.903592 1.408955 -0.000198 3 6 0 0.698682 0.709630 -0.000192 4 6 0 0.698682 -0.709630 -0.000192 5 6 0 1.903592 -1.408955 -0.000198 6 6 0 3.112343 -0.697851 0.000213 7 1 0 -0.781163 2.019039 0.874964 8 1 0 4.055816 1.242549 0.000618 9 1 0 1.909034 2.497363 -0.000623 10 6 0 -0.647546 1.349520 -0.000173 11 6 0 -0.647546 -1.349520 -0.000173 12 1 0 1.909034 -2.497363 -0.000623 13 1 0 4.055816 -1.242549 0.000618 14 1 0 -0.781163 -2.019040 0.874964 15 8 0 -2.543339 0.000000 -1.245247 16 8 0 -2.542839 0.000000 1.245672 17 16 0 -1.807511 0.000000 0.000105 18 1 0 -0.781306 -2.018763 -0.875397 19 1 0 -0.781306 2.018764 -0.875397 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275219 0.6758235 0.5999782 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.881475224965 1.318746353276 0.000402018180 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 3.597267812298 2.662539690051 -0.000374723681 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 1.320317674625 1.341006830226 -0.000363192445 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.320317678371 -1.341006828067 -0.000363356830 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.597267815003 -2.662539684354 -0.000374688147 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.881475224456 -1.318746348568 0.000402270423 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.476183508379 3.815431419668 1.653442734476 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.664381951604 2.348077097242 0.001167698304 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.607551930920 4.719331547766 -0.001177934557 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.223685479811 2.550223354160 -0.000326551191 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -1.223685468880 -2.550223363936 -0.000327022699 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.607551933942 -4.719331546644 -0.001177914733 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.664381951621 -2.348077092678 0.001168039007 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.476183507676 -3.815431716251 1.653442040220 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 -4.806214295219 0.000000251041 -2.353175219603 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 O16 Shell 16 SP 6 bf 43 - 46 -4.805269359109 -0.000000249323 2.353979036863 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 S17 Shell 17 SPD 6 bf 47 - 55 -3.415701665283 0.000000000000 0.000198550961 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 H18 Shell 18 S 6 bf 56 - 56 -1.476453856449 -3.814909957817 -1.654260614458 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 -1.476453902583 3.814910232277 -1.654259923383 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 340.9527359266 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels Alder\products_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101645162262 A.U. after 2 cycles NFock= 1 Conv=0.65D-09 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 48 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=1.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 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 -- -1.17792 -1.11935 -1.04469 -1.03176 -0.99817 Alpha occ. eigenvalues -- -0.91464 -0.89283 -0.79310 -0.76059 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59575 -0.59535 -0.55559 Alpha occ. eigenvalues -- -0.54857 -0.53902 -0.53413 -0.52355 -0.52253 Alpha occ. eigenvalues -- -0.48036 -0.47607 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37287 -0.36103 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02408 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10708 0.12245 0.13357 0.13874 0.14557 Alpha virt. eigenvalues -- 0.15939 0.16283 0.16477 0.16963 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20412 0.20670 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32220 0.32729 Alpha virt. eigenvalues -- 0.32959 0.34534 0.36203 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17792 -1.11935 -1.04469 -1.03176 -0.99817 1 1 C 1S 0.03570 0.31606 0.00041 0.35826 0.15493 2 1PX -0.02234 -0.11103 -0.00005 -0.02773 -0.07834 3 1PY -0.00805 -0.06034 -0.00008 -0.07521 0.11339 4 1PZ 0.00000 -0.00003 0.00056 -0.00001 -0.00002 5 2 C 1S 0.06680 0.33437 0.00019 0.13759 0.38404 6 1PX -0.03216 -0.01606 0.00015 0.14982 -0.05679 7 1PY -0.02940 -0.13000 -0.00007 -0.04885 -0.00718 8 1PZ 0.00000 0.00002 0.00267 0.00003 0.00000 9 3 C 1S 0.19731 0.37294 -0.00021 -0.23070 0.28947 10 1PX -0.06147 0.09873 0.00022 0.17682 0.02740 11 1PY -0.04081 -0.06811 0.00004 0.04604 0.20382 12 1PZ 0.00001 0.00000 0.01281 -0.00001 0.00000 13 4 C 1S 0.19731 0.37294 -0.00021 -0.23070 -0.28947 14 1PX -0.06147 0.09873 0.00022 0.17682 -0.02740 15 1PY 0.04081 0.06811 -0.00004 -0.04604 0.20382 16 1PZ 0.00001 0.00000 0.01281 -0.00001 0.00000 17 5 C 1S 0.06680 0.33437 0.00019 0.13759 -0.38404 18 1PX -0.03216 -0.01606 0.00015 0.14982 0.05679 19 1PY 0.02940 0.13000 0.00007 0.04885 -0.00718 20 1PZ 0.00000 0.00002 0.00267 0.00003 0.00000 21 6 C 1S 0.03570 0.31606 0.00041 0.35826 -0.15493 22 1PX -0.02234 -0.11103 -0.00005 -0.02773 0.07834 23 1PY 0.00805 0.06034 0.00008 0.07521 0.11339 24 1PZ 0.00000 -0.00003 0.00056 -0.00001 0.00002 25 7 H 1S 0.08550 0.02939 0.02094 -0.09922 0.13856 26 8 H 1S 0.00704 0.08882 0.00015 0.13348 0.06549 27 9 H 1S 0.01993 0.09571 0.00005 0.03825 0.17242 28 10 C 1S 0.24859 0.08739 -0.00036 -0.28036 0.30512 29 1PX -0.03784 0.09860 -0.00004 -0.07437 0.07720 30 1PY -0.10562 -0.02276 0.00009 0.06470 0.02097 31 1PZ 0.00002 -0.00001 0.05006 -0.00005 -0.00001 32 11 C 1S 0.24859 0.08739 -0.00036 -0.28036 -0.30512 33 1PX -0.03784 0.09860 -0.00004 -0.07437 -0.07720 34 1PY 0.10562 0.02276 -0.00009 -0.06470 0.02097 35 1PZ 0.00002 -0.00001 0.05006 -0.00005 0.00001 36 12 H 1S 0.01993 0.09571 0.00005 0.03825 -0.17242 37 13 H 1S 0.00704 0.08882 0.00015 0.13348 -0.06549 38 14 H 1S 0.08550 0.02939 0.02094 -0.09922 -0.13856 39 15 O 1S 0.32648 -0.17527 -0.58700 0.25060 0.00000 40 1PX 0.12038 -0.03555 -0.13612 0.01095 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.02789 42 1PZ 0.20514 -0.09348 -0.15662 0.09981 0.00000 43 16 O 1S 0.32669 -0.17543 0.58739 0.24933 0.00000 44 1PX 0.12036 -0.03556 0.13603 0.01062 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.02789 46 1PZ -0.20526 0.09354 -0.15678 -0.09948 0.00000 47 17 S 1S 0.62022 -0.17517 -0.00009 0.05211 0.00000 48 1PX -0.05321 0.13031 -0.00018 -0.25447 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.12057 50 1PZ 0.00010 -0.00009 0.45512 -0.00044 0.00000 51 1D 0 0.04020 -0.02980 0.00008 0.04991 0.00000 52 1D+1 -0.00001 0.00001 -0.09996 0.00012 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.01767 -0.00610 -0.00001 0.01160 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.01982 56 18 H 1S 0.08550 0.02940 -0.02120 -0.09919 -0.13857 57 19 H 1S 0.08550 0.02940 -0.02120 -0.09919 0.13857 6 7 8 9 10 O O O O O Eigenvalues -- -0.91464 -0.89283 -0.79310 -0.76059 -0.72277 1 1 C 1S -0.24113 0.32271 -0.09269 0.28162 -0.06362 2 1PX 0.06918 0.14486 -0.11904 0.05308 -0.14102 3 1PY -0.16978 -0.12249 0.19274 0.18934 0.07427 4 1PZ 0.00003 0.00005 -0.00006 0.00001 -0.00006 5 2 C 1S -0.29565 -0.16078 0.30735 -0.07731 0.08780 6 1PX -0.13199 0.17528 0.02063 0.32334 0.06185 7 1PY 0.00995 0.02236 0.18923 0.00585 -0.02923 8 1PZ -0.00002 0.00004 -0.00004 0.00006 0.00000 9 3 C 1S 0.05258 -0.22493 -0.20018 -0.24559 -0.06336 10 1PX -0.17189 -0.19152 0.07531 -0.09793 0.11082 11 1PY 0.03513 0.05675 0.31934 -0.15747 -0.09852 12 1PZ 0.00000 0.00001 -0.00002 0.00001 0.00002 13 4 C 1S -0.05258 -0.22493 -0.20018 0.24559 -0.06336 14 1PX 0.17189 -0.19152 0.07531 0.09793 0.11082 15 1PY 0.03513 -0.05675 -0.31934 -0.15747 0.09852 16 1PZ 0.00000 0.00001 -0.00002 -0.00001 0.00002 17 5 C 1S 0.29565 -0.16078 0.30735 0.07731 0.08780 18 1PX 0.13199 0.17528 0.02063 -0.32334 0.06185 19 1PY 0.00995 -0.02236 -0.18923 0.00585 0.02923 20 1PZ 0.00002 0.00004 -0.00004 -0.00006 0.00000 21 6 C 1S 0.24113 0.32271 -0.09269 -0.28162 -0.06362 22 1PX -0.06918 0.14486 -0.11904 -0.05308 -0.14102 23 1PY -0.16978 0.12249 -0.19274 0.18934 -0.07427 24 1PZ -0.00003 0.00005 -0.00006 -0.00001 -0.00006 25 7 H 1S 0.17968 0.10674 0.13434 0.11077 -0.13511 26 8 H 1S -0.12169 0.18154 -0.04462 0.21188 -0.08171 27 9 H 1S -0.12765 -0.05765 0.25067 -0.02966 0.02039 28 10 C 1S 0.38424 0.24469 0.16188 0.17553 -0.14976 29 1PX -0.02046 -0.09926 -0.06436 -0.20998 -0.18813 30 1PY 0.02815 -0.01703 0.16500 0.04846 -0.22168 31 1PZ -0.00001 0.00001 -0.00002 0.00000 0.00006 32 11 C 1S -0.38424 0.24469 0.16188 -0.17553 -0.14976 33 1PX 0.02046 -0.09926 -0.06436 0.20998 -0.18813 34 1PY 0.02815 0.01703 -0.16500 0.04846 0.22168 35 1PZ 0.00001 0.00001 -0.00002 0.00000 0.00006 36 12 H 1S 0.12765 -0.05765 0.25067 0.02966 0.02039 37 13 H 1S 0.12169 0.18154 -0.04462 -0.21188 -0.08171 38 14 H 1S -0.17968 0.10674 0.13434 -0.11077 -0.13511 39 15 O 1S 0.00000 -0.22336 -0.05098 0.00000 -0.38922 40 1PX 0.00000 0.03442 0.00710 0.00000 0.13482 41 1PY 0.05630 0.00000 0.00000 0.08293 0.00000 42 1PZ 0.00000 -0.03051 0.00385 0.00000 0.16287 43 16 O 1S 0.00000 -0.22328 -0.05095 0.00000 -0.38923 44 1PX 0.00000 0.03445 0.00710 0.00000 0.13479 45 1PY 0.05630 0.00000 0.00000 0.08294 0.00000 46 1PZ 0.00000 0.03048 -0.00386 0.00000 -0.16295 47 17 S 1S 0.00000 0.12755 0.02473 0.00000 0.39208 48 1PX 0.00000 0.20992 0.00847 0.00000 0.12891 49 1PY 0.20758 0.00000 0.00000 0.21005 0.00000 50 1PZ 0.00000 -0.00002 0.00000 0.00000 -0.00002 51 1D 0 0.00000 -0.04122 -0.00724 0.00000 -0.01806 52 1D+1 0.00000 -0.00002 0.00000 0.00000 0.00000 53 1D-1 -0.00001 0.00000 0.00000 -0.00001 0.00000 54 1D+2 0.00000 -0.02025 -0.01690 0.00000 -0.00974 55 1D-2 0.03248 0.00000 0.00000 0.02235 0.00000 56 18 H 1S -0.17970 0.10675 0.13435 -0.11078 -0.13513 57 19 H 1S 0.17970 0.10675 0.13435 0.11078 -0.13513 11 12 13 14 15 O O O O O Eigenvalues -- -0.64535 -0.59844 -0.59575 -0.59535 -0.55559 1 1 C 1S 0.02047 0.19510 0.00000 -0.00061 -0.05043 2 1PX 0.23823 0.16057 0.00076 -0.31850 0.12777 3 1PY 0.24112 0.10139 -0.00036 0.15400 0.00227 4 1PZ 0.00006 0.00009 0.08117 0.00006 -0.00003 5 2 C 1S 0.07109 -0.18958 -0.00007 0.02936 -0.02304 6 1PX 0.06021 0.00752 -0.00085 0.33087 0.04600 7 1PY 0.29966 -0.21579 0.00015 -0.06103 0.37275 8 1PZ -0.00006 0.00013 0.14016 0.00041 -0.00025 9 3 C 1S 0.06705 0.18957 0.00022 -0.09025 -0.10918 10 1PX -0.20887 -0.16465 0.00034 -0.14145 -0.15267 11 1PY -0.02675 0.08510 0.00053 -0.17987 -0.01105 12 1PZ -0.00002 0.00004 0.27421 0.00072 -0.00026 13 4 C 1S 0.06705 -0.18957 0.00022 -0.09025 0.10918 14 1PX -0.20887 0.16465 0.00034 -0.14145 0.15267 15 1PY 0.02675 0.08510 -0.00053 0.17987 -0.01105 16 1PZ -0.00002 -0.00004 0.27421 0.00072 0.00026 17 5 C 1S 0.07109 0.18958 -0.00007 0.02936 0.02304 18 1PX 0.06021 -0.00752 -0.00085 0.33087 -0.04600 19 1PY -0.29966 -0.21579 -0.00015 0.06103 0.37275 20 1PZ -0.00006 -0.00013 0.14016 0.00041 0.00025 21 6 C 1S 0.02047 -0.19510 0.00000 -0.00061 0.05043 22 1PX 0.23823 -0.16057 0.00076 -0.31850 -0.12777 23 1PY -0.24112 0.10139 0.00036 -0.15400 0.00227 24 1PZ 0.00006 -0.00009 0.08117 0.00006 0.00003 25 7 H 1S -0.14226 -0.04334 0.22783 -0.01174 0.08916 26 8 H 1S 0.22356 0.22920 0.00034 -0.13610 0.05303 27 9 H 1S 0.22662 -0.24504 0.00004 -0.02677 0.25640 28 10 C 1S -0.09139 0.03116 -0.00013 0.05939 0.02788 29 1PX 0.15541 0.31265 0.00026 -0.07526 0.16518 30 1PY -0.23936 -0.08008 0.00034 -0.12271 0.22391 31 1PZ 0.00001 0.00001 0.45639 0.00114 -0.00100 32 11 C 1S -0.09139 -0.03116 -0.00013 0.05939 -0.02788 33 1PX 0.15541 -0.31265 0.00026 -0.07526 -0.16518 34 1PY 0.23936 -0.08008 -0.00034 0.12271 0.22391 35 1PZ 0.00001 -0.00001 0.45639 0.00114 0.00100 36 12 H 1S 0.22662 0.24504 0.00003 -0.02677 -0.25640 37 13 H 1S 0.22356 -0.22920 0.00034 -0.13610 -0.05303 38 14 H 1S -0.14226 0.04334 0.22783 -0.01174 -0.08916 39 15 O 1S 0.04989 0.00000 0.18735 0.21724 0.00000 40 1PX 0.00497 0.00000 -0.17028 -0.00507 0.00000 41 1PY 0.00000 -0.16432 0.00000 0.00000 -0.28678 42 1PZ -0.03615 0.00000 -0.08846 -0.28232 0.00000 43 16 O 1S 0.04986 0.00000 -0.18839 0.21633 0.00000 44 1PX 0.00501 0.00000 0.17029 -0.00411 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0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848853 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772875 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.924205 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924154 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.555621 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772885 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.772885 Mulliken charges: 1 1 C -0.137211 2 C -0.169665 3 C 0.043043 4 C 0.043043 5 C -0.169665 6 C -0.137211 7 H 0.227125 8 H 0.151147 9 H 0.157527 10 C -0.797091 11 C -0.797091 12 H 0.157527 13 H 0.151147 14 H 0.227125 15 O -0.924205 16 O -0.924154 17 S 2.444379 18 H 0.227115 19 H 0.227115 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013936 2 C -0.012138 3 C 0.043043 4 C 0.043043 5 C -0.012138 6 C 0.013936 10 C -0.342851 11 C -0.342851 15 O -0.924205 16 O -0.924154 17 S 2.444379 APT charges: 1 1 C -0.187355 2 C -0.190108 3 C 0.135133 4 C 0.135133 5 C -0.190108 6 C -0.187355 7 H 0.271829 8 H 0.190319 9 H 0.187814 10 C -1.152539 11 C -1.152539 12 H 0.187814 13 H 0.190319 14 H 0.271829 15 O -1.257643 16 O -1.257609 17 S 3.461502 18 H 0.271823 19 H 0.271823 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002964 2 C -0.002294 3 C 0.135133 4 C 0.135133 5 C -0.002294 6 C 0.002964 10 C -0.608887 11 C -0.608887 15 O -1.257643 16 O -1.257609 17 S 3.461502 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5823 Y= 0.0000 Z= -0.0003 Tot= 5.5823 N-N= 3.409527359266D+02 E-N=-6.097473420093D+02 KE=-3.445632160039D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177923 -1.007980 2 O -1.119352 -1.081509 3 O -1.044691 -0.846533 4 O -1.031757 -0.985979 5 O -0.998170 -1.003180 6 O -0.914637 -0.917607 7 O -0.892828 -0.861536 8 O -0.793104 -0.778418 9 O -0.760593 -0.732021 10 O -0.722773 -0.650946 11 O -0.645350 -0.624182 12 O -0.598436 -0.585355 13 O -0.595750 -0.562594 14 O -0.595347 -0.506911 15 O -0.555593 -0.499048 16 O -0.548572 -0.543581 17 O -0.539022 -0.473662 18 O -0.534127 -0.487090 19 O -0.523547 -0.436738 20 O -0.522526 -0.393913 21 O -0.480356 -0.458395 22 O -0.476075 -0.442093 23 O -0.459288 -0.434136 24 O -0.433022 -0.302702 25 O -0.428158 -0.264086 26 O -0.421126 -0.258110 27 O -0.406537 -0.303774 28 O -0.372865 -0.395687 29 O -0.361027 -0.390397 30 V -0.007551 -0.287258 31 V -0.007475 -0.285221 32 V 0.024081 -0.191587 33 V 0.076913 -0.243506 34 V 0.096667 -0.192247 35 V 0.107077 -0.157868 36 V 0.122450 -0.172081 37 V 0.133570 -0.123915 38 V 0.138739 -0.114755 39 V 0.145570 -0.223751 40 V 0.159389 -0.193455 41 V 0.162832 -0.175408 42 V 0.164768 -0.183671 43 V 0.169626 -0.270378 44 V 0.172260 -0.200710 45 V 0.177261 -0.212125 46 V 0.187929 -0.248191 47 V 0.197849 -0.259566 48 V 0.204117 -0.266053 49 V 0.206696 -0.257908 50 V 0.209459 -0.234428 51 V 0.211512 -0.228980 52 V 0.214946 -0.200672 53 V 0.322203 -0.117598 54 V 0.327293 -0.116750 55 V 0.329587 -0.111704 56 V 0.345337 -0.076464 57 V 0.362030 -0.039394 Total kinetic energy from orbitals=-3.445632160039D+01 Exact polarizability: 112.853 0.000 89.449 0.009 0.000 42.433 Approx polarizability: 83.516 0.000 79.037 0.010 0.000 32.957 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 --- -3.0584 -0.6779 -0.1659 -0.0094 0.6822 1.0169 Low frequencies --- 51.5857 127.7847 230.4282 Diagonal vibrational polarizability: 47.8218254 41.0216153 108.7693719 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 -- 51.5856 127.7847 230.4282 Red. masses -- 5.0445 3.8440 3.5010 Frc consts -- 0.0079 0.0370 0.1095 IR Inten -- 7.7763 0.0000 12.2095 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 2 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 3 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 4 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 5 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 6 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 7 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 8 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 9 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 10 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 11 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 12 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 13 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 14 1 -0.01 -0.14 -0.33 0.07 0.13 0.23 -0.15 -0.13 -0.19 15 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 16 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 17 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 18 1 0.01 0.14 -0.33 -0.07 -0.13 0.23 0.15 0.13 -0.19 19 1 0.01 -0.14 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 4 5 6 A A A Frequencies -- 263.3679 298.7364 299.2843 Red. masses -- 3.2582 10.8266 5.8765 Frc consts -- 0.1332 0.5693 0.3101 IR Inten -- 0.0000 13.1159 20.9260 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.24 0.00 0.00 0.07 -0.16 0.00 2 6 0.00 0.00 -0.02 0.21 -0.03 0.00 0.16 0.04 0.00 3 6 0.00 0.00 0.03 0.17 -0.01 0.00 0.03 0.25 0.00 4 6 0.00 0.00 -0.03 0.17 0.01 0.00 -0.03 0.25 0.00 5 6 0.00 0.00 0.02 0.21 0.03 0.00 -0.16 0.04 0.00 6 6 0.00 0.00 0.04 0.24 0.00 0.00 -0.07 -0.16 0.00 7 1 0.03 -0.24 0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 8 1 0.00 0.00 -0.09 0.22 0.02 0.00 0.14 -0.28 0.00 9 1 0.00 0.00 -0.03 0.21 -0.03 0.00 0.37 0.04 0.00 10 6 0.00 0.00 0.18 0.08 -0.12 0.00 -0.05 0.16 0.00 11 6 0.00 0.00 -0.18 0.08 0.12 0.00 0.05 0.16 0.00 12 1 0.00 0.00 0.03 0.21 0.03 0.00 -0.37 0.04 0.00 13 1 0.00 0.00 0.09 0.22 -0.02 0.00 -0.14 -0.28 0.00 14 1 -0.03 -0.24 -0.38 0.10 0.11 0.00 0.10 0.13 0.00 15 8 0.00 -0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 16 8 0.00 0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 17 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 18 1 0.03 0.24 -0.38 0.10 0.11 0.00 0.10 0.13 0.00 19 1 -0.03 0.24 0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 7 8 9 A A A Frequencies -- 324.8715 403.9302 450.0199 Red. masses -- 2.6824 2.5579 6.7350 Frc consts -- 0.1668 0.2459 0.8036 IR Inten -- 7.9679 14.2633 151.1932 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.05 0.05 -0.05 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 -0.17 0.11 0.08 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.20 0.02 0.18 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.20 -0.02 0.18 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 -0.17 -0.11 0.08 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.05 -0.05 -0.05 0.00 7 1 -0.01 -0.30 0.36 -0.13 0.12 -0.12 -0.30 -0.17 0.00 8 1 0.00 0.00 0.04 0.00 0.00 0.12 0.11 -0.15 0.00 9 1 0.00 0.00 -0.03 0.00 0.00 -0.57 0.23 0.08 0.00 10 6 0.00 0.00 0.11 0.00 0.00 0.00 -0.09 -0.13 0.00 11 6 0.00 0.00 0.11 0.00 0.00 0.00 0.09 -0.13 0.00 12 1 0.00 0.00 -0.03 0.00 0.00 -0.57 -0.23 0.08 0.00 13 1 0.00 0.00 0.04 0.00 0.00 0.12 -0.11 -0.15 0.00 14 1 -0.01 0.30 0.36 -0.13 -0.12 -0.12 0.30 -0.17 0.00 15 8 -0.17 0.00 -0.02 -0.02 0.00 -0.01 0.00 0.23 0.00 16 8 0.17 0.00 -0.02 0.02 0.00 -0.01 0.00 0.23 0.00 17 16 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 -0.27 0.00 18 1 0.01 -0.30 0.36 0.13 0.12 -0.12 0.30 -0.17 0.00 19 1 0.01 0.30 0.36 0.13 -0.12 -0.12 -0.30 -0.17 0.00 10 11 12 A A A Frequencies -- 454.9526 495.8747 535.1771 Red. masses -- 2.3523 12.6019 6.0895 Frc consts -- 0.2869 1.8257 1.0276 IR Inten -- 0.0004 151.6300 0.4662 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 -0.25 0.00 0.00 0.20 0.17 0.00 2 6 0.00 0.00 -0.09 -0.13 0.16 0.00 0.18 0.10 0.00 3 6 0.00 0.00 -0.13 0.01 0.01 0.00 0.22 -0.05 0.00 4 6 0.00 0.00 0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 5 6 0.00 0.00 0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 6 6 0.00 0.00 -0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 7 1 0.10 -0.13 0.13 0.09 0.15 -0.02 0.27 -0.12 0.01 8 1 0.00 0.00 0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 9 1 0.00 0.00 -0.20 -0.14 0.15 0.00 0.04 0.10 0.00 10 6 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 0.00 11 6 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 0.00 12 1 0.00 0.00 0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 13 1 0.00 0.00 -0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 14 1 -0.10 -0.13 -0.13 0.09 -0.15 -0.02 -0.27 -0.12 -0.01 15 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 16 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 17 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 18 1 0.10 0.13 -0.13 0.09 -0.15 0.02 -0.27 -0.12 0.01 19 1 -0.10 0.13 0.13 0.09 0.15 0.02 0.27 -0.12 -0.01 13 14 15 A A A Frequencies -- 586.9400 637.9276 796.5297 Red. masses -- 6.5185 2.5556 1.1838 Frc consts -- 1.3231 0.6128 0.4425 IR Inten -- 22.9887 0.0000 43.6953 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 2 6 0.00 0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 3 6 0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 4 6 0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 5 6 0.00 -0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 6 6 -0.20 -0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 7 1 0.16 -0.21 0.02 -0.18 0.22 -0.15 0.06 -0.09 0.06 8 1 -0.08 -0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 9 1 -0.01 0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 10 6 0.11 -0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 11 6 0.11 0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 12 1 -0.01 -0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 13 1 -0.08 0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 14 1 0.16 0.21 0.02 0.18 0.22 0.15 0.06 0.09 0.06 15 8 0.01 0.00 -0.09 0.00 -0.01 0.00 0.01 0.00 0.01 16 8 0.01 0.00 0.09 0.00 0.01 0.00 -0.01 0.00 0.01 17 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.16 0.21 -0.02 -0.18 -0.22 0.15 -0.06 -0.09 0.06 19 1 0.16 -0.21 -0.02 0.18 -0.22 -0.15 -0.06 0.09 0.06 16 17 18 A A A Frequencies -- 797.8867 824.5873 850.0498 Red. masses -- 4.5353 5.8582 6.3766 Frc consts -- 1.7011 2.3468 2.7148 IR Inten -- 38.4283 12.0141 198.6688 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.28 -0.17 0.00 -0.08 -0.01 0.00 2 6 0.03 0.06 0.00 -0.05 0.24 0.00 -0.05 -0.01 0.00 3 6 0.01 0.01 0.00 0.09 0.05 0.00 0.00 -0.02 0.00 4 6 0.01 -0.01 0.00 -0.09 0.05 0.00 0.00 -0.02 0.00 5 6 0.03 -0.06 0.00 0.05 0.24 0.00 0.05 -0.01 0.00 6 6 -0.03 -0.01 0.00 0.28 -0.17 0.00 0.08 -0.01 0.00 7 1 0.26 0.32 -0.02 0.20 -0.13 0.02 0.25 0.27 -0.03 8 1 0.01 -0.06 0.00 -0.30 -0.08 0.00 -0.13 0.09 0.00 9 1 0.04 0.06 0.00 0.15 0.22 0.00 -0.10 -0.01 0.00 10 6 0.15 0.32 0.00 0.13 -0.14 0.00 0.24 0.30 0.00 11 6 0.15 -0.32 0.00 -0.13 -0.14 0.00 -0.24 0.30 0.00 12 1 0.04 -0.06 0.00 -0.15 0.22 0.00 0.10 -0.01 0.00 13 1 0.01 0.06 0.00 0.30 -0.08 0.00 0.13 0.09 0.00 14 1 0.26 -0.32 -0.02 -0.20 -0.13 -0.02 -0.25 0.27 0.03 15 8 -0.04 0.00 -0.07 0.00 -0.02 0.00 0.00 0.02 0.00 16 8 -0.04 0.00 0.07 0.00 -0.02 0.00 0.00 0.02 0.00 17 16 -0.12 0.00 0.00 0.00 0.04 0.00 0.00 -0.25 0.00 18 1 0.26 -0.32 0.02 -0.20 -0.13 0.02 -0.25 0.27 -0.03 19 1 0.26 0.32 0.02 0.20 -0.13 -0.02 0.25 0.27 0.03 19 20 21 A A A Frequencies -- 874.5889 885.0134 900.1481 Red. masses -- 1.4869 2.9398 1.8411 Frc consts -- 0.6701 1.3566 0.8789 IR Inten -- 0.0000 11.7942 61.7400 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 0.05 2 6 0.00 0.00 -0.06 0.08 0.17 0.00 0.00 0.00 -0.02 3 6 0.00 0.00 -0.06 0.03 0.11 0.00 0.00 0.00 -0.05 4 6 0.00 0.00 0.06 0.03 -0.11 0.00 0.00 0.00 -0.05 5 6 0.00 0.00 0.06 0.08 -0.17 0.00 0.00 0.00 -0.02 6 6 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 0.05 7 1 0.07 0.32 -0.16 -0.37 0.08 -0.03 0.06 0.39 -0.18 8 1 0.00 0.00 0.18 0.13 -0.10 0.00 0.00 0.00 -0.29 9 1 0.00 0.00 0.42 0.26 0.16 0.00 0.00 0.00 0.07 10 6 0.00 0.00 0.12 -0.17 0.08 0.00 0.00 0.00 0.15 11 6 0.00 0.00 -0.12 -0.17 -0.08 0.00 0.00 0.00 0.15 12 1 0.00 0.00 -0.42 0.26 -0.16 0.00 0.00 0.00 0.07 13 1 0.00 0.00 -0.18 0.13 0.10 0.00 0.00 0.00 -0.29 14 1 -0.07 0.32 0.16 -0.37 -0.08 -0.03 0.06 -0.39 -0.18 15 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 16 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 17 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.32 0.16 -0.37 -0.08 0.03 -0.06 0.39 -0.18 19 1 -0.07 -0.32 -0.16 -0.37 0.08 0.03 -0.06 -0.39 -0.18 22 23 24 A A A Frequencies -- 913.2059 956.4607 983.6213 Red. masses -- 1.4435 1.4839 1.6450 Frc consts -- 0.7093 0.7998 0.9377 IR Inten -- 0.0000 1.9651 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 2 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 3 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 4 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 5 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 6 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 7 1 -0.16 -0.21 0.09 -0.17 -0.10 0.03 0.07 0.02 0.00 8 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 9 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 10 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 11 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 12 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 13 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 14 1 0.16 -0.21 -0.09 -0.17 0.10 0.03 -0.07 0.02 0.00 15 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.16 0.21 -0.09 0.17 -0.10 0.03 0.07 -0.02 0.00 19 1 0.16 0.21 0.09 0.17 0.10 0.03 -0.07 -0.02 0.00 25 26 27 A A A Frequencies -- 1028.4194 1036.0226 1052.3642 Red. masses -- 15.6116 1.2137 1.1909 Frc consts -- 9.7284 0.7675 0.7770 IR Inten -- 438.6956 93.1926 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.08 0.04 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 3 6 -0.03 -0.05 0.00 0.00 0.00 0.06 0.00 0.00 -0.08 4 6 -0.03 0.05 0.00 0.00 0.00 0.06 0.00 0.00 0.08 5 6 0.08 -0.04 0.00 0.00 0.00 -0.03 0.00 0.00 -0.02 6 6 -0.01 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.11 -0.07 0.05 0.48 0.00 0.05 -0.49 -0.02 -0.04 8 1 0.10 -0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 9 1 -0.03 0.04 0.00 0.00 0.00 0.16 0.00 0.00 -0.08 10 6 -0.03 0.03 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 11 6 -0.03 -0.03 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 12 1 -0.03 -0.04 0.00 0.00 0.00 0.16 0.00 0.00 0.08 13 1 0.10 0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 14 1 0.11 0.07 0.05 0.48 0.00 0.05 0.49 -0.02 0.04 15 8 0.32 0.00 0.50 -0.02 0.00 -0.03 0.00 0.00 0.00 16 8 0.32 0.00 -0.50 0.02 0.00 -0.03 0.00 0.00 0.00 17 16 -0.35 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 18 1 0.12 0.07 -0.05 -0.48 0.00 0.05 -0.49 0.02 0.04 19 1 0.12 -0.07 -0.05 -0.48 0.00 0.05 0.49 0.02 -0.04 28 29 30 A A A Frequencies -- 1076.3948 1136.8928 1146.4349 Red. masses -- 3.4472 1.4856 1.5245 Frc consts -- 2.3532 1.1313 1.1805 IR Inten -- 76.6426 16.3649 7.7239 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.17 0.00 -0.10 -0.05 0.00 -0.01 0.03 0.00 2 6 0.18 0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 0.00 3 6 -0.06 -0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 0.00 4 6 -0.06 0.18 0.00 -0.02 0.01 0.00 0.02 0.09 0.00 5 6 0.18 -0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 0.00 6 6 -0.06 -0.17 0.00 -0.10 0.05 0.00 0.01 0.03 0.00 7 1 0.00 0.03 -0.01 0.03 0.01 -0.01 0.08 -0.08 0.05 8 1 0.23 -0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 0.00 9 1 -0.49 0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 0.00 10 6 -0.07 0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 0.00 11 6 -0.07 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 0.00 12 1 -0.49 -0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 0.00 13 1 0.23 0.31 0.00 0.11 0.40 0.00 0.27 0.48 0.00 14 1 0.00 -0.03 -0.01 0.03 -0.01 -0.01 -0.08 -0.08 -0.05 15 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 18 1 0.00 -0.03 0.01 0.03 -0.01 0.01 -0.08 -0.08 0.05 19 1 0.00 0.03 0.01 0.03 0.01 0.01 0.08 -0.08 -0.05 31 32 33 A A A Frequencies -- 1185.6787 1204.2007 1209.0813 Red. masses -- 6.3954 1.1305 1.1624 Frc consts -- 5.2973 0.9659 1.0012 IR Inten -- 627.7071 130.5770 29.9625 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.01 0.00 4 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 6 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 7 1 -0.33 -0.26 0.09 -0.18 -0.34 0.26 -0.19 -0.35 0.27 8 1 0.00 0.00 0.00 -0.02 0.02 0.00 0.07 -0.15 0.00 9 1 0.00 0.00 0.01 -0.24 -0.01 0.00 -0.11 -0.01 0.00 10 6 0.00 0.00 -0.07 0.04 0.06 0.00 0.05 0.06 0.00 11 6 0.00 0.00 -0.07 -0.04 0.06 0.00 0.05 -0.06 0.00 12 1 0.00 0.00 0.01 0.24 -0.01 0.00 -0.11 0.01 0.00 13 1 0.00 0.00 0.00 0.02 0.02 0.00 0.07 0.15 0.00 14 1 -0.33 0.26 0.09 0.18 -0.34 -0.26 -0.19 0.35 0.27 15 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.30 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.33 -0.26 0.09 0.18 -0.34 0.26 -0.19 0.35 -0.27 19 1 0.33 0.26 0.09 -0.18 -0.34 -0.26 -0.19 -0.35 -0.27 34 35 36 A A A Frequencies -- 1219.2098 1232.4642 1246.3933 Red. masses -- 1.1972 1.2294 1.3698 Frc consts -- 1.0485 1.1002 1.2538 IR Inten -- 55.9293 119.7120 291.8208 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.02 0.05 0.00 -0.06 0.02 0.00 2 6 0.03 0.00 0.00 0.05 0.02 0.00 0.05 -0.04 0.00 3 6 0.07 -0.03 0.00 -0.02 -0.03 0.00 0.03 -0.03 0.00 4 6 -0.07 -0.03 0.00 -0.02 0.03 0.00 0.03 0.03 0.00 5 6 -0.03 0.00 0.00 0.05 -0.02 0.00 0.05 0.04 0.00 6 6 0.02 -0.01 0.00 -0.02 -0.05 0.00 -0.06 -0.02 0.00 7 1 -0.40 0.15 -0.18 0.14 -0.16 0.16 -0.39 0.09 -0.15 8 1 -0.15 0.22 0.00 -0.25 0.44 0.00 -0.21 0.27 0.00 9 1 -0.05 0.00 0.00 0.31 0.02 0.00 0.05 -0.04 0.00 10 6 0.04 0.00 0.00 -0.04 0.03 0.00 0.08 0.00 0.00 11 6 -0.04 0.00 0.00 -0.04 -0.03 0.00 0.08 0.00 0.00 12 1 0.05 0.00 0.00 0.31 -0.02 0.00 0.05 0.04 0.00 13 1 0.15 0.22 0.00 -0.25 -0.44 0.00 -0.21 -0.27 0.00 14 1 0.40 0.15 0.18 0.14 0.16 0.16 -0.39 -0.09 -0.15 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 18 1 0.39 0.15 -0.18 0.14 0.16 -0.16 -0.39 -0.09 0.15 19 1 -0.39 0.15 0.18 0.14 -0.16 -0.16 -0.39 0.09 0.15 37 38 39 A A A Frequencies -- 1256.0778 1288.5991 1374.3959 Red. masses -- 1.9394 1.5773 3.9693 Frc consts -- 1.8028 1.5431 4.4176 IR Inten -- 51.9125 0.2361 58.0164 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 0.00 2 6 0.02 0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 0.00 3 6 0.06 -0.14 0.00 -0.07 0.00 0.00 0.22 0.01 0.00 4 6 -0.06 -0.14 0.00 0.07 0.00 0.00 0.22 -0.01 0.00 5 6 -0.02 0.05 0.00 0.07 -0.01 0.00 0.09 0.10 0.00 6 6 0.01 0.01 0.00 0.01 0.05 0.00 -0.11 0.17 0.00 7 1 -0.03 -0.11 0.13 -0.22 -0.04 -0.02 0.15 0.04 0.04 8 1 -0.06 0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 0.00 9 1 0.62 0.04 0.00 0.42 -0.01 0.00 -0.48 -0.09 0.00 10 6 -0.09 0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 0.00 11 6 0.09 0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 0.00 12 1 -0.62 0.04 0.00 -0.42 -0.01 0.00 -0.48 0.09 0.00 13 1 0.06 0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 0.00 14 1 0.03 -0.11 -0.13 0.22 -0.04 0.02 0.15 -0.04 0.04 15 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 16 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 17 16 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.03 -0.11 0.13 0.22 -0.04 -0.02 0.15 -0.04 -0.04 19 1 -0.03 -0.11 -0.13 -0.22 -0.04 0.02 0.15 0.04 -0.04 40 41 42 A A A Frequencies -- 1498.2828 1519.1322 1642.1649 Red. masses -- 5.1500 5.5952 10.3449 Frc consts -- 6.8115 7.6078 16.4365 IR Inten -- 6.1992 78.3327 0.7584 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.17 0.00 -0.06 -0.07 0.00 -0.11 0.45 0.00 2 6 -0.07 0.19 0.00 0.23 0.01 0.00 -0.08 -0.21 0.00 3 6 -0.21 -0.07 0.00 -0.22 0.29 0.00 0.21 0.34 0.00 4 6 0.21 -0.07 0.00 -0.22 -0.29 0.00 0.21 -0.34 0.00 5 6 0.07 0.19 0.00 0.23 -0.01 0.00 -0.08 0.21 0.00 6 6 -0.25 -0.17 0.00 -0.06 0.07 0.00 -0.11 -0.45 0.00 7 1 -0.05 -0.03 0.01 0.13 -0.02 0.02 0.09 0.02 0.02 8 1 -0.17 0.50 0.00 -0.16 0.14 0.00 0.15 -0.11 0.00 9 1 0.01 0.16 0.00 -0.46 0.03 0.00 0.08 -0.12 0.00 10 6 0.08 -0.01 0.00 0.08 -0.07 0.00 -0.05 0.00 0.00 11 6 -0.08 -0.01 0.00 0.08 0.07 0.00 -0.05 0.00 0.00 12 1 -0.01 0.16 0.00 -0.46 -0.03 0.00 0.08 0.12 0.00 13 1 0.17 0.50 0.00 -0.16 -0.14 0.00 0.15 0.11 0.00 14 1 0.05 -0.03 -0.01 0.13 0.02 0.02 0.09 -0.02 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.05 -0.03 0.01 0.13 0.02 -0.02 0.09 -0.02 -0.02 19 1 -0.05 -0.03 -0.01 0.13 -0.02 -0.02 0.09 0.02 -0.02 43 44 45 A A A Frequencies -- 1660.0950 2657.9644 2659.2682 Red. masses -- 11.3500 1.0841 1.0854 Frc consts -- 18.4294 4.5124 4.5222 IR Inten -- 2.6632 0.0009 326.2675 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.39 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.39 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.21 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.02 -0.03 -0.07 0.32 0.38 -0.07 0.32 0.38 8 1 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.05 0.01 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 11 6 0.05 0.01 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 12 1 -0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 0.02 0.03 0.07 0.32 -0.38 -0.07 -0.32 0.38 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.02 -0.03 -0.07 -0.32 -0.38 0.07 0.32 0.38 19 1 0.03 0.02 0.03 0.07 -0.32 0.38 0.07 -0.32 0.38 46 47 48 A A A Frequencies -- 2740.1602 2745.5163 2747.2077 Red. masses -- 1.0499 1.0531 1.0691 Frc consts -- 4.6444 4.6772 4.7537 IR Inten -- 266.0370 24.1536 4.3954 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.00 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 7 1 0.06 -0.29 -0.39 0.06 -0.29 -0.38 -0.01 0.05 0.06 8 1 -0.06 -0.03 0.00 0.01 0.01 0.00 -0.55 -0.32 0.00 9 1 0.00 0.13 0.00 0.00 0.18 0.00 0.00 0.28 0.00 10 6 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 -0.01 0.00 11 6 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 -0.01 0.00 12 1 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 0.28 0.00 13 1 0.06 -0.03 0.00 0.01 -0.01 0.00 0.55 -0.32 0.00 14 1 -0.06 -0.29 0.39 0.06 0.29 -0.38 0.01 0.05 -0.06 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 -0.29 -0.39 0.06 0.29 0.38 0.01 0.05 0.06 19 1 0.06 -0.29 0.39 0.06 -0.29 0.38 -0.01 0.05 -0.06 49 50 51 A A A Frequencies -- 2753.8450 2758.3214 2767.5705 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7811 4.8065 4.8661 IR Inten -- 88.9153 331.4463 81.4133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 2 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 6 6 -0.04 0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 7 1 0.01 -0.05 -0.06 -0.01 0.04 0.05 -0.01 0.06 0.08 8 1 0.45 0.26 0.00 0.25 0.15 0.00 0.41 0.24 0.00 9 1 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 0.50 0.00 10 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 11 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 12 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 -0.50 0.00 13 1 0.45 -0.26 0.00 -0.25 0.15 0.00 0.41 -0.24 0.00 14 1 0.01 0.05 -0.06 0.01 0.04 -0.05 -0.01 -0.06 0.08 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.05 0.06 0.01 0.04 0.05 -0.01 -0.06 -0.08 19 1 0.01 -0.05 0.06 -0.01 0.04 -0.05 -0.01 0.06 -0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 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 -- 714.035822670.432883008.01149 X 1.00000 0.00000 0.00001 Y 0.00000 1.00000 0.00000 Z -0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03243 0.02879 Rotational constants (GHZ): 2.52752 0.67582 0.59998 Zero-point vibrational energy 357594.5 (Joules/Mol) 85.46713 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.22 183.85 331.53 378.93 429.81 (Kelvin) 430.60 467.42 581.16 647.48 654.57 713.45 770.00 844.47 917.83 1146.03 1147.98 1186.40 1223.03 1258.34 1273.34 1295.11 1313.90 1376.13 1415.21 1479.66 1490.60 1514.12 1548.69 1635.73 1649.46 1705.93 1732.57 1739.60 1754.17 1773.24 1793.28 1807.21 1854.00 1977.45 2155.69 2185.69 2362.71 2388.50 3824.21 3826.09 3942.47 3950.18 3952.61 3962.16 3968.60 3981.91 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146177 Thermal correction to Gibbs Free Energy= 0.101642 Sum of electronic and zero-point Energies= 0.034555 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044532 Sum of electronic and thermal Free Energies= -0.000003 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.997 93.732 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.036 22.338 Vibration 1 0.596 1.977 4.756 Vibration 2 0.611 1.925 2.979 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.462 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176977D-46 -46.752082 -107.650647 Total V=0 0.786480D+16 15.895688 36.601173 Vib (Bot) 0.241139D-60 -60.617733 -139.577489 Vib (Bot) 1 0.400675D+01 0.602792 1.387981 Vib (Bot) 2 0.159626D+01 0.203104 0.467664 Vib (Bot) 3 0.854590D+00 -0.068242 -0.157134 Vib (Bot) 4 0.736264D+00 -0.132966 -0.306166 Vib (Bot) 5 0.637056D+00 -0.195822 -0.450898 Vib (Bot) 6 0.635694D+00 -0.196752 -0.453037 Vib (Bot) 7 0.576943D+00 -0.238867 -0.550013 Vib (Bot) 8 0.439982D+00 -0.356565 -0.821020 Vib (Bot) 9 0.381060D+00 -0.419007 -0.964799 Vib (Bot) 10 0.375415D+00 -0.425488 -0.979722 Vib (Bot) 11 0.332652D+00 -0.478009 -1.100657 Vib (Bot) 12 0.297391D+00 -0.526673 -1.212709 Vib (Bot) 13 0.257815D+00 -0.588692 -1.355514 Vib (V=0) 0.107161D+03 2.030036 4.674332 Vib (V=0) 1 0.453783D+01 0.656848 1.512449 Vib (V=0) 2 0.217274D+01 0.337007 0.775988 Vib (V=0) 3 0.149011D+01 0.173219 0.398852 Vib (V=0) 4 0.138999D+01 0.143012 0.329298 Vib (V=0) 5 0.130984D+01 0.117218 0.269905 Vib (V=0) 6 0.130877D+01 0.116863 0.269087 Vib (V=0) 7 0.126345D+01 0.101560 0.233850 Vib (V=0) 8 0.116602D+01 0.066707 0.153597 Vib (V=0) 9 0.112865D+01 0.052561 0.121026 Vib (V=0) 10 0.112525D+01 0.051249 0.118005 Vib (V=0) 11 0.110055D+01 0.041609 0.095808 Vib (V=0) 12 0.108176D+01 0.034130 0.078587 Vib (V=0) 13 0.106256D+01 0.026352 0.060677 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857308D+06 5.933137 13.661553 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015303 -0.000051731 0.000003878 2 6 -0.000036872 -0.000002977 -0.000003147 3 6 0.000028567 0.000031914 -0.000001477 4 6 0.000028569 -0.000031915 -0.000001464 5 6 -0.000036872 0.000002979 -0.000003148 6 6 0.000015300 0.000051730 0.000003839 7 1 -0.000003473 0.000000631 -0.000004556 8 1 -0.000002523 0.000004039 -0.000007342 9 1 0.000005933 -0.000003798 0.000011871 10 6 -0.000000295 0.000031401 0.000027480 11 6 -0.000000293 -0.000031403 0.000027484 12 1 0.000005933 0.000003798 0.000011870 13 1 -0.000002523 -0.000004039 -0.000007339 14 1 -0.000003471 -0.000000631 -0.000004555 15 8 -0.000021632 0.000000002 0.000042605 16 8 0.000002550 -0.000000002 0.000007948 17 16 0.000002567 0.000000002 -0.000055279 18 1 0.000001617 0.000023024 -0.000024334 19 1 0.000001617 -0.000023026 -0.000024333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055279 RMS 0.000020532 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047770 RMS 0.000009288 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03020 0.03131 0.03166 0.03192 0.05143 Eigenvalues --- 0.05982 0.06200 0.06599 0.07697 0.07738 Eigenvalues --- 0.08943 0.09143 0.10737 0.10892 0.10960 Eigenvalues --- 0.10968 0.14916 0.15377 0.15466 0.16230 Eigenvalues --- 0.16736 0.21591 0.22425 0.24285 0.25034 Eigenvalues --- 0.25136 0.26294 0.26405 0.27467 0.28072 Eigenvalues --- 0.28310 0.28532 0.36960 0.39094 0.46342 Eigenvalues --- 0.46727 0.51620 0.52339 0.53765 0.54483 Eigenvalues --- 0.68762 Angle between quadratic step and forces= 66.40 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027196 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65017 -0.00001 0.00000 -0.00013 -0.00013 2.65004 R2 2.63749 0.00004 0.00000 0.00017 0.00017 2.63767 R3 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R4 2.63267 0.00002 0.00000 0.00013 0.00013 2.63280 R5 2.05682 0.00000 0.00000 0.00001 0.00001 2.05683 R6 2.68201 -0.00002 0.00000 -0.00014 -0.00014 2.68187 R7 2.81676 -0.00001 0.00000 -0.00003 -0.00003 2.81674 R8 2.63267 0.00002 0.00000 0.00013 0.00013 2.63280 R9 2.81676 -0.00001 0.00000 -0.00003 -0.00003 2.81674 R10 2.65017 -0.00001 0.00000 -0.00013 -0.00013 2.65004 R11 2.05682 0.00000 0.00000 0.00001 0.00001 2.05683 R12 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R13 2.09749 0.00000 0.00000 -0.00002 -0.00002 2.09747 R14 3.36282 -0.00001 0.00000 -0.00004 -0.00004 3.36278 R15 2.09734 0.00003 0.00000 0.00013 0.00013 2.09747 R16 2.09749 0.00000 0.00000 -0.00002 -0.00002 2.09747 R17 3.36282 -0.00001 0.00000 -0.00004 -0.00004 3.36278 R18 2.09734 0.00003 0.00000 0.00013 0.00013 2.09747 R19 2.73348 -0.00005 0.00000 -0.00010 -0.00010 2.73338 R20 2.73335 0.00001 0.00000 0.00003 0.00003 2.73338 A1 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A2 2.08624 0.00001 0.00000 0.00010 0.00010 2.08634 A3 2.09438 0.00000 0.00000 -0.00010 -0.00010 2.09428 A4 2.08394 0.00000 0.00000 -0.00002 -0.00002 2.08393 A5 2.09757 0.00001 0.00000 0.00011 0.00011 2.09768 A6 2.10168 0.00000 0.00000 -0.00009 -0.00009 2.10158 A7 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A8 2.17200 -0.00001 0.00000 -0.00003 -0.00003 2.17197 A9 2.01451 0.00000 0.00000 0.00002 0.00002 2.01453 A10 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A11 2.01451 0.00000 0.00000 0.00002 0.00002 2.01453 A12 2.17200 -0.00001 0.00000 -0.00003 -0.00003 2.17197 A13 2.08394 0.00000 0.00000 -0.00002 -0.00002 2.08393 A14 2.10168 0.00000 0.00000 -0.00009 -0.00009 2.10158 A15 2.09757 0.00001 0.00000 0.00011 0.00011 2.09768 A16 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A17 2.09438 0.00000 0.00000 -0.00010 -0.00010 2.09428 A18 2.08624 0.00001 0.00000 0.00010 0.00010 2.08634 A19 1.94731 0.00000 0.00000 0.00001 0.00001 1.94732 A20 1.83709 0.00000 0.00000 -0.00002 -0.00002 1.83707 A21 1.94733 0.00000 0.00000 -0.00001 -0.00001 1.94732 A22 1.95935 0.00000 0.00000 0.00005 0.00005 1.95940 A23 1.81680 0.00000 0.00000 -0.00006 -0.00006 1.81673 A24 1.95935 0.00000 0.00000 0.00004 0.00004 1.95940 A25 1.94731 0.00000 0.00000 0.00001 0.00001 1.94732 A26 1.83709 0.00000 0.00000 -0.00002 -0.00002 1.83707 A27 1.94733 0.00000 0.00000 -0.00001 -0.00001 1.94732 A28 1.95935 0.00000 0.00000 0.00005 0.00005 1.95940 A29 1.81680 0.00000 0.00000 -0.00006 -0.00006 1.81673 A30 1.95935 0.00000 0.00000 0.00004 0.00004 1.95940 A31 1.72158 0.00000 0.00000 0.00000 0.00000 1.72158 A32 1.90864 0.00000 0.00000 0.00003 0.00003 1.90867 A33 1.90870 0.00000 0.00000 -0.00003 -0.00003 1.90867 A34 1.90864 0.00000 0.00000 0.00003 0.00003 1.90867 A35 1.90870 0.00000 0.00000 -0.00003 -0.00003 1.90867 A36 2.07462 0.00000 0.00000 0.00000 0.00000 2.07463 D1 0.00034 0.00000 0.00000 -0.00034 -0.00034 0.00000 D2 -3.14114 -0.00001 0.00000 -0.00045 -0.00045 -3.14159 D3 -3.14116 -0.00001 0.00000 -0.00043 -0.00043 3.14159 D4 0.00054 -0.00001 0.00000 -0.00054 -0.00054 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14150 0.00000 0.00000 -0.00009 -0.00009 3.14159 D7 3.14150 0.00000 0.00000 0.00009 0.00009 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00034 0.00000 0.00000 0.00034 0.00034 0.00000 D10 3.14124 0.00000 0.00000 0.00035 0.00035 -3.14159 D11 3.14114 0.00001 0.00000 0.00045 0.00045 -3.14159 D12 -0.00046 0.00000 0.00000 0.00046 0.00046 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D15 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.01189 0.00000 0.00000 -0.00012 -0.00012 -1.01201 D18 -3.14143 0.00000 0.00000 -0.00016 -0.00016 -3.14159 D19 1.01220 0.00000 0.00000 -0.00020 -0.00020 1.01201 D20 2.12969 0.00000 0.00000 -0.00011 -0.00011 2.12959 D21 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D22 -2.12940 0.00000 0.00000 -0.00019 -0.00019 -2.12959 D23 0.00034 0.00000 0.00000 -0.00034 -0.00034 0.00000 D24 -3.14114 -0.00001 0.00000 -0.00045 -0.00045 -3.14159 D25 -3.14124 0.00000 0.00000 -0.00035 -0.00035 -3.14159 D26 0.00046 0.00000 0.00000 -0.00046 -0.00046 0.00000 D27 -2.12969 0.00000 0.00000 0.00011 0.00011 -2.12959 D28 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D29 2.12940 0.00000 0.00000 0.00019 0.00019 2.12959 D30 1.01189 0.00000 0.00000 0.00012 0.00012 1.01201 D31 3.14143 0.00000 0.00000 0.00016 0.00016 3.14159 D32 -1.01220 0.00000 0.00000 0.00020 0.00020 -1.01201 D33 -0.00034 0.00000 0.00000 0.00034 0.00034 0.00000 D34 3.14116 0.00001 0.00000 0.00043 0.00043 -3.14159 D35 3.14114 0.00001 0.00000 0.00045 0.00045 -3.14159 D36 -0.00054 0.00001 0.00000 0.00054 0.00054 0.00000 D37 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D38 -1.99206 0.00000 0.00000 0.00017 0.00017 -1.99189 D39 1.99173 0.00000 0.00000 0.00016 0.00016 1.99189 D40 -2.12194 0.00000 0.00000 0.00019 0.00019 -2.12175 D41 2.16940 0.00000 0.00000 0.00015 0.00015 2.16954 D42 -0.13000 0.00000 0.00000 0.00014 0.00014 -0.12985 D43 2.12154 0.00000 0.00000 0.00021 0.00021 2.12175 D44 0.12969 0.00000 0.00000 0.00017 0.00017 0.12985 D45 -2.16971 0.00000 0.00000 0.00016 0.00016 -2.16954 D46 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D47 1.99206 0.00000 0.00000 -0.00017 -0.00017 1.99189 D48 -1.99173 0.00000 0.00000 -0.00016 -0.00016 -1.99189 D49 2.12194 0.00000 0.00000 -0.00019 -0.00019 2.12175 D50 -2.16940 0.00000 0.00000 -0.00015 -0.00015 -2.16954 D51 0.13000 0.00000 0.00000 -0.00014 -0.00014 0.12985 D52 -2.12154 0.00000 0.00000 -0.00021 -0.00021 -2.12175 D53 -0.12969 0.00000 0.00000 -0.00017 -0.00017 -0.12985 D54 2.16971 0.00000 0.00000 -0.00016 -0.00016 2.16954 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001133 0.001800 YES RMS Displacement 0.000272 0.001200 YES Predicted change in Energy=-3.932779D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4024 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3957 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3931 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4193 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4906 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3931 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4906 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4024 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0894 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1099 -DE/DX = 0.0 ! ! R14 R(10,17) 1.7795 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1099 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1099 -DE/DX = 0.0 ! ! R17 R(11,17) 1.7795 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1099 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4465 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4682 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.5326 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9993 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4011 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.1817 -DE/DX = 0.0 ! ! A6 A(3,2,9) 120.4172 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1307 -DE/DX = 0.0 ! ! A8 A(2,3,10) 124.4466 -DE/DX = 0.0 ! ! A9 A(4,3,10) 115.4227 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1307 -DE/DX = 0.0 ! ! A11 A(3,4,11) 115.4227 -DE/DX = 0.0 ! ! A12 A(5,4,11) 124.4466 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.4011 -DE/DX = 0.0 ! ! A14 A(4,5,12) 120.4172 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.1817 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4682 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.9993 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.5326 -DE/DX = 0.0 ! ! A19 A(3,10,7) 111.5729 -DE/DX = 0.0 ! ! A20 A(3,10,17) 105.2576 -DE/DX = 0.0 ! ! A21 A(3,10,19) 111.5739 -DE/DX = 0.0 ! ! A22 A(7,10,17) 112.2625 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.0948 -DE/DX = 0.0 ! ! A24 A(17,10,19) 112.2626 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.5729 -DE/DX = 0.0 ! ! A26 A(4,11,17) 105.2576 -DE/DX = 0.0 ! ! A27 A(4,11,18) 111.5739 -DE/DX = 0.0 ! ! A28 A(14,11,17) 112.2625 -DE/DX = 0.0 ! ! A29 A(14,11,18) 104.0948 -DE/DX = 0.0 ! ! A30 A(17,11,18) 112.2626 -DE/DX = 0.0 ! ! A31 A(10,17,11) 98.6393 -DE/DX = 0.0 ! ! A32 A(10,17,15) 109.357 -DE/DX = 0.0 ! ! A33 A(10,17,16) 109.3607 -DE/DX = 0.0 ! ! A34 A(11,17,15) 109.3571 -DE/DX = 0.0 ! ! A35 A(11,17,16) 109.3607 -DE/DX = 0.0 ! ! A36 A(15,17,16) 118.8672 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0196 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.974 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 180.0247 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0311 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 180.0051 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.9949 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0196 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -180.0201 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -180.0259 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -0.0265 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 179.9995 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.0005 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -57.9771 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) -179.9907 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) 57.9949 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 122.0224 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) 0.0087 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) -122.0056 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0196 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.9741 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -179.9799 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 0.0265 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -122.0224 -DE/DX = 0.0 ! ! D28 D(3,4,11,17) -0.0087 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 122.0056 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 57.977 -DE/DX = 0.0 ! ! D31 D(5,4,11,17) 179.9907 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -57.995 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0196 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -180.0247 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -180.026 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.0311 -DE/DX = 0.0 ! ! D37 D(3,10,17,11) -0.0121 -DE/DX = 0.0 ! ! D38 D(3,10,17,15) -114.1367 -DE/DX = 0.0 ! ! D39 D(3,10,17,16) 114.1177 -DE/DX = 0.0 ! ! D40 D(7,10,17,11) -121.5781 -DE/DX = 0.0 ! ! D41 D(7,10,17,15) 124.2973 -DE/DX = 0.0 ! ! D42 D(7,10,17,16) -7.4483 -DE/DX = 0.0 ! ! D43 D(19,10,17,11) 121.5551 -DE/DX = 0.0 ! ! D44 D(19,10,17,15) 7.4305 -DE/DX = 0.0 ! ! D45 D(19,10,17,16) -124.3151 -DE/DX = 0.0 ! ! D46 D(4,11,17,10) 0.0121 -DE/DX = 0.0 ! ! D47 D(4,11,17,15) 114.1367 -DE/DX = 0.0 ! ! D48 D(4,11,17,16) -114.1177 -DE/DX = 0.0 ! ! D49 D(14,11,17,10) 121.5781 -DE/DX = 0.0 ! ! D50 D(14,11,17,15) -124.2973 -DE/DX = 0.0 ! ! D51 D(14,11,17,16) 7.4483 -DE/DX = 0.0 ! ! D52 D(18,11,17,10) -121.5551 -DE/DX = 0.0 ! ! D53 D(18,11,17,15) -7.4305 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 20:17:47 2017.