Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11808. 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 16-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels A lder 2\endo\ts_pm6_endo_final.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine gfpri nt pop=full ---------------------------------------------------------------------- 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 2.55703 -1.1618 -0.21113 C 1.46923 -1.39264 0.56138 C 0.53112 -0.32579 0.90065 C 0.80432 1.00792 0.3723 C 1.9775 1.18287 -0.47838 C 2.82016 0.15817 -0.74686 H -0.86865 -1.61753 1.89108 H 3.261 -1.95714 -0.45647 H 1.25618 -2.38452 0.9589 C -0.63695 -0.61106 1.56615 C -0.08763 2.03134 0.54448 H 2.1517 2.18101 -0.8812 H 3.70323 0.28822 -1.36866 H -0.01615 2.95898 -0.01038 O -1.77554 -1.37282 -1.13873 O -1.72578 1.14157 -0.42916 S -2.02398 -0.27029 -0.26935 H -0.84505 2.05154 1.32044 H -1.20353 0.13907 2.10537 Add virtual bond connecting atoms O16 and C11 Dist= 3.97D+00. Add virtual bond connecting atoms O16 and H18 Dist= 4.08D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 estimate D2E/DX2 ! ! R2 R(1,6) 1.4486 estimate D2E/DX2 ! ! R3 R(1,8) 1.0901 estimate D2E/DX2 ! ! R4 R(2,3) 1.4606 estimate D2E/DX2 ! ! R5 R(2,9) 1.0896 estimate D2E/DX2 ! ! R6 R(3,4) 1.4603 estimate D2E/DX2 ! ! R7 R(3,10) 1.3743 estimate D2E/DX2 ! ! R8 R(4,5) 1.4597 estimate D2E/DX2 ! ! R9 R(4,11) 1.3684 estimate D2E/DX2 ! ! R10 R(5,6) 1.3536 estimate D2E/DX2 ! ! R11 R(5,12) 1.0904 estimate D2E/DX2 ! ! R12 R(6,13) 1.0878 estimate D2E/DX2 ! ! R13 R(7,10) 1.0827 estimate D2E/DX2 ! ! R14 R(10,19) 1.0837 estimate D2E/DX2 ! ! R15 R(11,14) 1.0833 estimate D2E/DX2 ! ! R16 R(11,16) 2.1031 estimate D2E/DX2 ! ! R17 R(11,18) 1.0845 estimate D2E/DX2 ! ! R18 R(15,17) 1.4259 estimate D2E/DX2 ! ! R19 R(16,17) 1.4518 estimate D2E/DX2 ! ! R20 R(16,18) 2.1598 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.815 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.5222 estimate D2E/DX2 ! ! A3 A(6,1,8) 117.6622 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.6005 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.3608 estimate D2E/DX2 ! ! A6 A(3,2,9) 117.0387 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.574 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.449 estimate D2E/DX2 ! ! A9 A(4,3,10) 121.5865 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.0785 estimate D2E/DX2 ! ! A11 A(3,4,11) 121.0352 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.5022 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.6833 estimate D2E/DX2 ! ! A14 A(4,5,12) 116.9639 estimate D2E/DX2 ! ! A15 A(6,5,12) 121.3499 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.2221 estimate D2E/DX2 ! ! A17 A(1,6,13) 117.89 estimate D2E/DX2 ! ! A18 A(5,6,13) 121.8865 estimate D2E/DX2 ! ! A19 A(3,10,7) 121.3439 estimate D2E/DX2 ! ! A20 A(3,10,19) 122.7946 estimate D2E/DX2 ! ! A21 A(7,10,19) 112.472 estimate D2E/DX2 ! ! A22 A(4,11,14) 122.2061 estimate D2E/DX2 ! ! A23 A(4,11,16) 97.6454 estimate D2E/DX2 ! ! A24 A(4,11,18) 123.9983 estimate D2E/DX2 ! ! A25 A(14,11,16) 100.1697 estimate D2E/DX2 ! ! A26 A(14,11,18) 113.3659 estimate D2E/DX2 ! ! A27 A(11,16,17) 121.3626 estimate D2E/DX2 ! ! A28 A(17,16,18) 113.8482 estimate D2E/DX2 ! ! A29 A(15,17,16) 130.4697 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.8435 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.244 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.4658 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.4467 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0883 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.4889 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.7905 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.2134 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.1764 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 173.1169 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9075 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -6.9671 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 1.168 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 174.0878 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -171.6872 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 1.2326 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 2.7028 estimate D2E/DX2 ! ! D18 D(2,3,10,19) 160.3463 estimate D2E/DX2 ! ! D19 D(4,3,10,7) 175.3552 estimate D2E/DX2 ! ! D20 D(4,3,10,19) -27.0013 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -1.9543 estimate D2E/DX2 ! ! D22 D(3,4,5,12) 178.6593 estimate D2E/DX2 ! ! D23 D(11,4,5,6) -174.9134 estimate D2E/DX2 ! ! D24 D(11,4,5,12) 5.7002 estimate D2E/DX2 ! ! D25 D(3,4,11,14) -166.4924 estimate D2E/DX2 ! ! D26 D(3,4,11,16) -59.3292 estimate D2E/DX2 ! ! D27 D(3,4,11,18) 21.5345 estimate D2E/DX2 ! ! D28 D(5,4,11,14) 6.2564 estimate D2E/DX2 ! ! D29 D(5,4,11,16) 113.4197 estimate D2E/DX2 ! ! D30 D(5,4,11,18) -165.7167 estimate D2E/DX2 ! ! D31 D(4,5,6,1) 1.338 estimate D2E/DX2 ! ! D32 D(4,5,6,13) -179.1021 estimate D2E/DX2 ! ! D33 D(12,5,6,1) -179.3023 estimate D2E/DX2 ! ! D34 D(12,5,6,13) 0.2575 estimate D2E/DX2 ! ! D35 D(4,11,16,17) 39.9479 estimate D2E/DX2 ! ! D36 D(14,11,16,17) 164.7267 estimate D2E/DX2 ! ! D37 D(11,16,17,15) -102.0742 estimate D2E/DX2 ! ! D38 D(18,16,17,15) -134.3303 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.557031 -1.161797 -0.211126 2 6 0 1.469227 -1.392643 0.561384 3 6 0 0.531122 -0.325793 0.900651 4 6 0 0.804320 1.007917 0.372296 5 6 0 1.977501 1.182865 -0.478380 6 6 0 2.820164 0.158165 -0.746862 7 1 0 -0.868649 -1.617531 1.891077 8 1 0 3.261003 -1.957143 -0.456474 9 1 0 1.256183 -2.384522 0.958900 10 6 0 -0.636952 -0.611058 1.566146 11 6 0 -0.087634 2.031337 0.544480 12 1 0 2.151702 2.181012 -0.881204 13 1 0 3.703230 0.288217 -1.368657 14 1 0 -0.016150 2.958978 -0.010376 15 8 0 -1.775543 -1.372824 -1.138730 16 8 0 -1.725780 1.141566 -0.429155 17 16 0 -2.023985 -0.270287 -0.269353 18 1 0 -0.845054 2.051543 1.320445 19 1 0 -1.203533 0.139067 2.105370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354023 0.000000 3 C 2.457490 1.460586 0.000000 4 C 2.849568 2.498108 1.460335 0.000000 5 C 2.429963 2.823596 2.503954 1.459661 0.000000 6 C 1.448638 2.437528 2.861508 2.457279 1.353578 7 H 4.045026 2.698948 2.146832 3.463885 4.642964 8 H 1.090114 2.136623 3.457650 3.938748 3.392272 9 H 2.134531 1.089601 2.183454 3.472309 3.913096 10 C 3.696422 2.460978 1.374284 2.474595 3.772746 11 C 4.214416 3.761348 2.462880 1.368436 2.455795 12 H 3.433317 3.913802 3.476400 2.182396 1.090372 13 H 2.180869 3.397222 3.948295 3.457248 2.138020 14 H 4.862340 4.633558 3.452419 2.150871 2.710765 15 O 4.435784 3.663238 3.252084 3.821887 4.588349 16 O 4.867801 4.196600 3.002521 2.657366 3.703838 17 S 4.667321 3.761959 2.810794 3.169358 4.262304 18 H 4.923966 4.218351 2.778815 2.169925 3.457917 19 H 4.604372 3.445820 2.162515 2.791043 4.228978 6 7 8 9 10 6 C 0.000000 7 H 4.870232 0.000000 8 H 2.180182 4.762390 0.000000 9 H 3.438156 2.443796 2.491032 0.000000 10 C 4.230054 1.082706 4.593146 2.664185 0.000000 11 C 3.692103 3.967058 5.303136 4.634371 2.885793 12 H 2.134666 5.589006 4.305261 5.003203 4.643465 13 H 1.087818 5.929572 2.463592 4.306866 5.315914 14 H 4.053596 5.028590 5.925114 5.577752 3.951705 15 O 4.859836 3.172076 5.116024 3.822950 3.032001 16 O 4.661933 3.705505 5.871179 4.822043 2.870272 17 S 4.886447 2.795948 5.550819 4.091222 2.325735 18 H 4.614376 3.713258 6.007221 4.921848 2.681999 19 H 4.932112 1.801029 5.557807 3.705819 1.083727 11 12 13 14 15 11 C 0.000000 12 H 2.658873 0.000000 13 H 4.590121 2.495500 0.000000 14 H 1.083279 2.462347 4.776157 0.000000 15 O 4.155784 5.302766 5.729649 4.809694 0.000000 16 O 2.103136 4.039760 5.575394 2.530059 2.613069 17 S 3.115967 4.880532 5.858446 3.811381 1.425878 18 H 1.084534 3.720829 5.570231 1.811520 4.317365 19 H 2.694864 4.934244 6.013937 3.719967 3.624527 16 17 18 19 16 O 0.000000 17 S 1.451824 0.000000 18 H 2.159823 3.050939 0.000000 19 H 2.775169 2.545589 2.098137 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 2.515519 -1.171103 -0.231102 2 6 0 1.427715 -1.401949 0.541408 3 6 0 0.489610 -0.335099 0.880675 4 6 0 0.762808 0.998611 0.352320 5 6 0 1.935989 1.173559 -0.498356 6 6 0 2.778652 0.148859 -0.766838 7 1 0 -0.910161 -1.626837 1.871101 8 1 0 3.219491 -1.966450 -0.476450 9 1 0 1.214671 -2.393828 0.938924 10 6 0 -0.678464 -0.620364 1.546170 11 6 0 -0.129146 2.022031 0.524504 12 1 0 2.110190 2.171706 -0.901180 13 1 0 3.661718 0.278910 -1.388633 14 1 0 -0.057662 2.949672 -0.030352 15 8 0 -1.817055 -1.382130 -1.158706 16 8 0 -1.767292 1.132260 -0.449131 17 16 0 -2.065497 -0.279593 -0.289329 18 1 0 -0.886566 2.042237 1.300469 19 1 0 -1.245045 0.129761 2.085394 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575320 0.8107674 0.6888657 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.753641477441 -2.213064664691 -0.436719467288 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 2.697989755139 -2.649300025219 1.023112867628 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.925228572689 -0.633245391320 1.664234583553 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 1.441498412091 1.887101159374 0.665788332612 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 3.658489264027 2.217704580402 -0.941756335206 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 5.250891218787 0.281301934444 -1.449113786816 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 -1.719955691590 -3.074275985650 3.535868478443 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 6.083955500659 -3.716051017479 -0.900359994539 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.295394614140 -4.523679621999 1.774309241068 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 -1.282111484227 -1.172317731831 2.921837876358 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.244050033906 3.821084972119 0.991168937077 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 3.987681774911 4.103928993378 -1.702983374960 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 6.919644158891 0.527064306579 -2.624136047613 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 -0.108964545440 5.574072388207 -0.057356946111 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 -3.433736902536 -2.611846474101 -2.189636987057 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 -3.339697632696 2.139662000772 -0.848734566315 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 -3.903223879245 -0.528353410886 -0.546752550828 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 -1.675366394820 3.859269027869 2.457530275782 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -2.352794159218 0.245213270242 3.940823560637 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0627542062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824894671E-02 A.U. after 22 cycles NFock= 21 Conv=0.96D-08 -V/T= 0.9998 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77304 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59128 -0.56409 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43959 -0.43349 -0.42442 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03548 -0.00812 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22675 0.23312 0.28458 0.29401 Alpha virt. eigenvalues -- 0.30006 0.30520 0.33598 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01590 -0.98977 1 1 C 1S 0.01745 0.28025 -0.16925 0.37492 -0.15800 2 1PX -0.00949 -0.07615 0.03869 -0.01535 0.08770 3 1PY 0.00542 0.07250 -0.03898 0.06649 0.07887 4 1PZ 0.00376 0.03008 -0.01484 -0.00705 -0.07868 5 2 C 1S 0.03680 0.30304 -0.16220 0.14999 -0.36708 6 1PX -0.01454 0.00726 -0.01904 0.15423 0.04001 7 1PY 0.01571 0.10461 -0.04552 -0.00653 -0.01963 8 1PZ 0.00064 -0.03301 0.02462 -0.09603 -0.01961 9 3 C 1S 0.09727 0.38051 -0.12662 -0.27200 -0.30994 10 1PX -0.03426 0.03688 -0.04713 0.15042 0.04024 11 1PY 0.00677 0.03569 0.01153 -0.08262 0.18563 12 1PZ -0.00917 -0.04393 0.02568 -0.06011 -0.06059 13 4 C 1S 0.06818 0.38386 -0.10955 -0.27889 0.29211 14 1PX -0.02353 0.01063 -0.04869 0.16611 0.03750 15 1PY -0.01771 -0.05941 0.03621 -0.04587 0.19155 16 1PZ 0.00483 -0.00586 0.01387 -0.08308 -0.08854 17 5 C 1S 0.02354 0.30730 -0.15135 0.14489 0.38239 18 1PX -0.01037 -0.03229 -0.00479 0.13180 -0.03106 19 1PY -0.00767 -0.09035 0.05325 -0.10976 0.01349 20 1PZ 0.00674 0.04647 -0.01382 -0.05437 0.01746 21 6 C 1S 0.01505 0.27700 -0.16392 0.36626 0.17671 22 1PX -0.00851 -0.09262 0.04626 -0.03902 -0.04927 23 1PY -0.00031 -0.00293 0.00635 -0.04769 0.13498 24 1PZ 0.00494 0.06169 -0.03268 0.03947 -0.00472 25 7 H 1S 0.03503 0.05694 -0.01689 -0.10553 -0.14018 26 8 H 1S 0.00366 0.08046 -0.05197 0.14333 -0.06412 27 9 H 1S 0.01327 0.09190 -0.05029 0.03753 -0.16769 28 10 C 1S 0.09889 0.18263 -0.02658 -0.30871 -0.30686 29 1PX -0.00115 0.08346 -0.03495 -0.07197 -0.09602 30 1PY 0.01570 0.03644 0.01519 -0.05433 0.02754 31 1PZ -0.04587 -0.04854 0.01268 0.04141 0.04127 32 11 C 1S 0.04406 0.20568 -0.00355 -0.33844 0.31401 33 1PX -0.00053 0.05323 -0.03960 -0.04409 0.08910 34 1PY -0.02948 -0.08543 0.00443 0.08566 -0.03171 35 1PZ -0.00117 -0.00995 0.00107 -0.01456 -0.04007 36 12 H 1S 0.00664 0.09599 -0.04536 0.03482 0.17744 37 13 H 1S 0.00299 0.07874 -0.04972 0.13847 0.07086 38 14 H 1S 0.01078 0.06884 -0.00172 -0.11758 0.14626 39 15 O 1S 0.47505 -0.28176 -0.47904 -0.02376 0.05899 40 1PX -0.02956 0.02664 0.03269 -0.00838 -0.00905 41 1PY 0.22482 -0.07526 -0.09058 0.00982 0.01409 42 1PZ 0.14905 -0.05978 -0.10119 -0.01354 -0.00149 43 16 O 1S 0.39512 0.16894 0.59372 0.15450 0.03067 44 1PX -0.02486 0.01492 -0.04288 -0.05874 0.02197 45 1PY -0.23578 -0.03164 -0.17858 -0.06510 0.01466 46 1PZ 0.00749 0.03342 0.04031 -0.03085 0.00263 47 17 S 1S 0.62512 -0.05906 0.05839 0.03922 -0.00586 48 1PX 0.12198 0.02338 0.01399 -0.03445 -0.01739 49 1PY 0.01079 0.16709 0.42128 0.08143 -0.00053 50 1PZ -0.18346 0.09976 0.09835 -0.05425 -0.04742 51 1D 0 -0.02559 -0.00851 -0.03372 -0.01125 -0.00119 52 1D+1 -0.01121 0.00766 0.00702 -0.00485 -0.00460 53 1D-1 0.04960 -0.02975 -0.05372 -0.00611 0.00755 54 1D+2 -0.08189 0.00796 -0.02461 -0.01971 -0.00526 55 1D-2 0.00388 0.01388 0.03385 0.00481 0.00161 56 18 H 1S 0.02621 0.08191 0.01767 -0.15043 0.09583 57 19 H 1S 0.04547 0.07305 0.00806 -0.13946 -0.09544 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84633 -0.77304 -0.74639 -0.71335 1 1 C 1S 0.30187 0.27572 0.10341 -0.14678 0.19180 2 1PX -0.08467 0.16803 0.14117 -0.00150 0.04884 3 1PY -0.14293 0.05058 0.14544 0.10890 -0.12681 4 1PZ 0.09582 -0.12548 -0.13064 -0.02700 0.00520 5 2 C 1S 0.28027 -0.19860 -0.29884 0.04907 -0.12703 6 1PX 0.16264 0.12121 0.01988 -0.15541 0.18485 7 1PY -0.05311 -0.07511 0.18805 0.06582 -0.06202 8 1PZ -0.08801 -0.06445 -0.06073 0.09167 -0.09870 9 3 C 1S -0.13614 -0.18343 0.20365 0.16174 -0.13085 10 1PX 0.14827 -0.22227 0.01406 0.04673 -0.09430 11 1PY 0.01978 -0.00028 0.30595 -0.10009 0.13129 12 1PZ -0.08518 0.12749 -0.08085 0.02871 0.05404 13 4 C 1S 0.10890 -0.19989 0.21727 -0.14613 0.16041 14 1PX -0.13704 -0.17437 -0.10167 -0.08224 0.11980 15 1PY 0.14116 0.14452 -0.25721 -0.06320 0.03444 16 1PZ 0.04169 0.06550 0.14593 0.06734 -0.08914 17 5 C 1S -0.30083 -0.17143 -0.28634 -0.07346 0.10648 18 1PX -0.13937 0.14438 -0.05281 0.15112 -0.18568 19 1PY 0.06898 -0.04313 -0.17303 -0.07631 0.08889 20 1PZ 0.07017 -0.08814 0.08588 -0.08118 0.10131 21 6 C 1S -0.26368 0.30218 0.10916 0.16773 -0.18830 22 1PX 0.03375 0.11954 0.06543 0.05365 -0.07109 23 1PY -0.20567 -0.15402 -0.22695 0.06323 -0.09166 24 1PZ 0.03406 -0.03765 0.02126 -0.05289 0.07413 25 7 H 1S -0.14841 0.15592 -0.17932 -0.06039 0.15027 26 8 H 1S 0.15051 0.18171 0.05570 -0.11082 0.16352 27 9 H 1S 0.11609 -0.07446 -0.25268 0.02466 -0.06668 28 10 C 1S -0.33200 0.31788 -0.16510 -0.09024 0.23975 29 1PX -0.02959 -0.09551 0.07818 0.16671 -0.10613 30 1PY 0.00327 0.02339 0.14302 -0.01680 0.00502 31 1PZ 0.01044 0.05887 -0.08026 -0.02333 0.13812 32 11 C 1S 0.36727 0.27449 -0.14999 0.12087 -0.20909 33 1PX 0.01728 -0.09131 0.02563 -0.14435 0.10419 34 1PY -0.00273 0.05761 -0.17511 0.07438 -0.11820 35 1PZ -0.00293 0.05000 0.04927 0.02349 -0.07156 36 12 H 1S -0.12568 -0.06556 -0.24987 -0.04248 0.05752 37 13 H 1S -0.12727 0.19351 0.05823 0.12453 -0.15390 38 14 H 1S 0.16775 0.13582 -0.17389 0.08570 -0.13450 39 15 O 1S 0.06569 -0.01848 -0.00120 0.40026 0.31373 40 1PX -0.00670 0.00849 0.00029 0.03160 0.03585 41 1PY 0.00565 -0.00714 0.00757 -0.14189 -0.15216 42 1PZ -0.01140 0.02218 -0.01051 -0.13647 -0.11189 43 16 O 1S 0.05733 -0.05200 -0.03143 0.41799 0.29734 44 1PX 0.03519 0.04908 -0.00428 0.07433 0.01834 45 1PY 0.03714 0.03395 -0.03239 0.25303 0.15724 46 1PZ 0.00894 0.05784 -0.01114 -0.02189 -0.04156 47 17 S 1S -0.04023 0.03299 -0.00704 -0.41628 -0.31020 48 1PX -0.01675 0.03054 0.00519 0.01562 0.02093 49 1PY 0.00276 -0.03433 0.01492 -0.00275 -0.00061 50 1PZ -0.05382 0.07899 -0.02600 -0.08778 -0.00340 51 1D 0 -0.00180 0.00710 -0.00204 -0.00191 0.00133 52 1D+1 -0.00519 0.00551 -0.00104 -0.00489 0.00107 53 1D-1 0.00822 0.00405 0.00035 0.01273 -0.00115 54 1D+2 -0.00410 0.01051 0.00028 -0.00766 -0.00643 55 1D-2 0.00227 -0.00062 0.00224 0.00006 -0.00124 56 18 H 1S 0.15463 0.19283 -0.06935 0.12483 -0.16426 57 19 H 1S -0.13517 0.20956 -0.07440 -0.10494 0.18001 11 12 13 14 15 O O O O O Eigenvalues -- -0.63301 -0.61061 -0.59128 -0.56409 -0.54222 1 1 C 1S 0.03728 -0.02564 0.18477 -0.01427 -0.02106 2 1PX 0.25916 -0.12193 0.10272 -0.04040 0.13831 3 1PY -0.22783 -0.24828 -0.12711 0.01215 -0.11634 4 1PZ -0.11132 0.14844 -0.04241 -0.07618 -0.02689 5 2 C 1S 0.00619 0.07845 -0.18115 0.00656 -0.00806 6 1PX -0.11178 0.19914 0.05144 -0.07880 -0.04886 7 1PY -0.22485 -0.20050 0.18750 -0.05286 -0.05399 8 1PZ 0.12767 -0.07264 -0.10221 -0.08097 0.08927 9 3 C 1S 0.10237 -0.02696 0.20187 -0.05863 0.02355 10 1PX -0.15142 -0.08169 -0.16005 -0.10875 0.12611 11 1PY -0.05267 0.27300 -0.03030 -0.07570 0.08702 12 1PZ 0.09880 -0.01193 0.05993 -0.20847 -0.02682 13 4 C 1S 0.09189 -0.02706 -0.21228 0.01082 0.06877 14 1PX -0.11641 -0.17192 0.10945 -0.11264 0.09380 15 1PY 0.15451 -0.16599 -0.14001 -0.01967 -0.13604 16 1PZ 0.02311 0.17010 -0.05926 -0.21459 0.02851 17 5 C 1S 0.00558 0.08366 0.17286 -0.01083 0.01852 18 1PX -0.00721 0.23845 0.00779 -0.08597 -0.04004 19 1PY 0.27424 0.02783 0.20116 -0.05545 0.01580 20 1PZ -0.07678 -0.16294 -0.07574 -0.05895 0.05473 21 6 C 1S 0.03857 -0.03063 -0.19098 0.01698 -0.01870 22 1PX 0.30360 -0.01603 -0.14050 -0.04014 0.10131 23 1PY -0.00767 0.30612 -0.03166 -0.03913 0.03062 24 1PZ -0.20124 -0.07349 0.09189 -0.05558 -0.04725 25 7 H 1S -0.07796 -0.21224 -0.17338 0.02489 0.06894 26 8 H 1S 0.25528 0.03185 0.21003 -0.02024 0.12025 27 9 H 1S 0.17605 0.10698 -0.24345 0.02848 0.06248 28 10 C 1S -0.06815 -0.05980 -0.02746 -0.04066 -0.01660 29 1PX 0.25319 -0.06632 0.26018 -0.09832 -0.07594 30 1PY -0.02641 0.32443 0.11953 -0.11924 -0.06336 31 1PZ -0.14570 -0.02016 -0.21398 -0.22743 0.09508 32 11 C 1S -0.06476 -0.05331 0.01709 -0.04889 -0.03254 33 1PX 0.22167 -0.17267 -0.20514 -0.07226 -0.13501 34 1PY -0.15027 -0.20799 0.29072 -0.13077 -0.00034 35 1PZ -0.09523 0.21578 -0.00986 -0.19764 0.06738 36 12 H 1S 0.18350 0.11602 0.24059 -0.03694 -0.00008 37 13 H 1S 0.25327 0.02633 -0.21270 0.00534 0.07161 38 14 H 1S -0.07235 -0.22057 0.18062 -0.03613 -0.04290 39 15 O 1S -0.00683 0.05617 -0.05056 -0.08525 -0.25809 40 1PX 0.00313 0.04403 0.01650 0.29477 -0.30333 41 1PY 0.02292 -0.05162 0.05080 -0.00588 0.20705 42 1PZ -0.04021 0.00127 0.03775 0.26842 0.35891 43 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57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85648 37 13 H 1S 0.00000 0.84640 38 14 H 1S 0.00000 0.00000 0.85258 39 15 O 1S 0.00000 0.00000 0.00000 1.87481 40 1PX 0.00000 0.00000 0.00000 0.00000 1.64453 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 1.47311 42 1PZ 0.00000 1.62948 43 16 O 1S 0.00000 0.00000 1.88458 44 1PX 0.00000 0.00000 0.00000 1.62493 45 1PY 0.00000 0.00000 0.00000 0.00000 1.42175 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 1.71422 47 17 S 1S 0.00000 1.87477 48 1PX 0.00000 0.00000 0.83042 49 1PY 0.00000 0.00000 0.00000 0.77142 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.85478 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 0.07087 52 1D+1 0.00000 0.01594 53 1D-1 0.00000 0.00000 0.12717 54 1D+2 0.00000 0.00000 0.00000 0.18492 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.07814 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 0.84885 57 19 H 1S 0.00000 0.82667 Gross orbital populations: 1 1 1 C 1S 1.10847 2 1PX 0.99535 3 1PY 1.00998 4 1PZ 0.94449 5 2 C 1S 1.11259 6 1PX 1.01257 7 1PY 1.06604 8 1PZ 1.05182 9 3 C 1S 1.09041 10 1PX 0.90026 11 1PY 0.93295 12 1PZ 0.88483 13 4 C 1S 1.08720 14 1PX 1.00767 15 1PY 0.98692 16 1PZ 1.06008 17 5 C 1S 1.10927 18 1PX 0.96208 19 1PY 1.04599 20 1PZ 0.96196 21 6 C 1S 1.10591 22 1PX 1.06236 23 1PY 0.98569 24 1PZ 1.05508 25 7 H 1S 0.82640 26 8 H 1S 0.85745 27 9 H 1S 0.83821 28 10 C 1S 1.12810 29 1PX 1.09154 30 1PY 1.17044 31 1PZ 1.13954 32 11 C 1S 1.13724 33 1PX 0.94311 34 1PY 1.02694 35 1PZ 0.99425 36 12 H 1S 0.85648 37 13 H 1S 0.84640 38 14 H 1S 0.85258 39 15 O 1S 1.87481 40 1PX 1.64453 41 1PY 1.47311 42 1PZ 1.62948 43 16 O 1S 1.88458 44 1PX 1.62493 45 1PY 1.42175 46 1PZ 1.71422 47 17 S 1S 1.87477 48 1PX 0.83042 49 1PY 0.77142 50 1PZ 0.85478 51 1D 0 0.07087 52 1D+1 0.01594 53 1D-1 0.12717 54 1D+2 0.18492 55 1D-2 0.07814 56 18 H 1S 0.84885 57 19 H 1S 0.82667 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058297 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243014 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808445 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141863 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079296 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209042 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 0.826405 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857450 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838213 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529617 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101537 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856479 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 0.846396 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852581 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.621926 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645478 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808442 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848852 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 0.826666 Mulliken charges: 1 1 C -0.058297 2 C -0.243014 3 C 0.191555 4 C -0.141863 5 C -0.079296 6 C -0.209042 7 H 0.173595 8 H 0.142550 9 H 0.161787 10 C -0.529617 11 C -0.101537 12 H 0.143521 13 H 0.153604 14 H 0.147419 15 O -0.621926 16 O -0.645478 17 S 1.191558 18 H 0.151148 19 H 0.173334 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084253 2 C -0.081227 3 C 0.191555 4 C -0.141863 5 C 0.064224 6 C -0.055438 10 C -0.182688 11 C 0.197030 15 O -0.621926 16 O -0.645478 17 S 1.191558 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4343 Y= 1.3976 Z= 2.4960 Tot= 2.8935 N-N= 3.410627542062D+02 E-N=-6.107056607905D+02 KE=-3.438851213589D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166868 -0.910254 2 O -1.097432 -1.073391 3 O -1.081532 -0.901407 4 O -1.015901 -1.014807 5 O -0.989771 -1.004421 6 O -0.902940 -0.910540 7 O -0.846325 -0.860949 8 O -0.773036 -0.778209 9 O -0.746389 -0.663270 10 O -0.713352 -0.678496 11 O -0.633006 -0.623532 12 O -0.610608 -0.581180 13 O -0.591275 -0.608803 14 O -0.564087 -0.457038 15 O -0.542223 -0.411893 16 O -0.534579 -0.438550 17 O -0.527147 -0.524036 18 O -0.517155 -0.439415 19 O -0.510292 -0.510859 20 O -0.496224 -0.483935 21 O -0.478662 -0.444153 22 O -0.454125 -0.442679 23 O -0.439593 -0.332738 24 O -0.433491 -0.429651 25 O -0.424423 -0.287667 26 O -0.399862 -0.381525 27 O -0.378283 -0.372103 28 O -0.341874 -0.293134 29 O -0.310620 -0.335620 30 V -0.035479 -0.293171 31 V -0.008125 -0.172496 32 V 0.022679 -0.138786 33 V 0.031837 -0.272277 34 V 0.045122 -0.197289 35 V 0.093207 -0.224291 36 V 0.104195 -0.046653 37 V 0.140919 -0.216701 38 V 0.143106 -0.210923 39 V 0.158652 -0.229723 40 V 0.169279 -0.198194 41 V 0.181682 -0.213860 42 V 0.187310 -0.207654 43 V 0.193701 -0.211949 44 V 0.206810 -0.223430 45 V 0.208167 -0.236789 46 V 0.212828 -0.253309 47 V 0.214347 -0.248353 48 V 0.214703 -0.242259 49 V 0.223190 -0.221079 50 V 0.224972 -0.220845 51 V 0.226754 -0.233531 52 V 0.233124 -0.242227 53 V 0.284577 -0.064578 54 V 0.294014 -0.120917 55 V 0.300056 -0.096019 56 V 0.305204 -0.103164 57 V 0.335983 -0.038827 Total kinetic energy from orbitals=-3.438851213589D+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 0.000000643 0.000000081 -0.000000675 2 6 -0.000000600 0.000000589 0.000000959 3 6 0.000005102 0.000000565 -0.000001043 4 6 0.000002524 -0.000004071 -0.000000832 5 6 -0.000000221 0.000000052 0.000000418 6 6 0.000000000 -0.000000262 0.000000269 7 1 0.000001070 -0.000001204 0.000002959 8 1 -0.000000160 0.000000198 0.000000098 9 1 0.000000031 -0.000000023 -0.000000080 10 6 -0.000000521 -0.000000423 0.000003786 11 6 -0.000003699 -0.000002645 -0.000002362 12 1 0.000000077 0.000000162 -0.000000077 13 1 0.000000014 0.000000040 -0.000000059 14 1 -0.000001621 0.000001444 0.000001070 15 8 0.000000120 -0.000000663 -0.000000894 16 8 0.000001594 0.000005189 -0.000001579 17 16 -0.000005147 0.000000247 -0.000005045 18 1 0.000000275 0.000000339 0.000001415 19 1 0.000000520 0.000000384 0.000001672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005189 RMS 0.000001887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000023229 RMS 0.000004899 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01231 0.01300 0.01584 0.01719 0.01842 Eigenvalues --- 0.01934 0.02027 0.02086 0.02188 0.02392 Eigenvalues --- 0.02429 0.02506 0.02846 0.03062 0.04579 Eigenvalues --- 0.05709 0.07062 0.12516 0.15885 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19309 0.21355 0.21998 0.22422 0.24356 Eigenvalues --- 0.24718 0.24847 0.25000 0.33953 0.34770 Eigenvalues --- 0.34800 0.34859 0.35066 0.35287 0.35457 Eigenvalues --- 0.35548 0.35601 0.35669 0.36942 0.37992 Eigenvalues --- 0.50162 0.51278 0.51754 0.53408 0.95130 Eigenvalues --- 1.07570 RFO step: Lambda=-3.24547500D-08 EMin= 1.23143302D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049760 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75963 0.00000 0.00000 0.00001 0.00001 2.75964 R7 2.59702 0.00000 0.00000 0.00001 0.00001 2.59703 R8 2.75836 0.00000 0.00000 0.00000 0.00000 2.75836 R9 2.58597 0.00001 0.00000 0.00001 0.00001 2.58598 R10 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R14 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R15 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R16 3.97435 0.00000 0.00000 -0.00003 -0.00003 3.97433 R17 2.04947 0.00000 0.00000 0.00000 0.00000 2.04947 R18 2.69452 0.00000 0.00000 0.00000 0.00000 2.69452 R19 2.74355 0.00000 0.00000 0.00000 0.00000 2.74355 R20 4.08147 0.00000 0.00000 0.00019 0.00019 4.08167 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11814 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A9 2.12209 0.00000 0.00000 0.00002 0.00002 2.12211 A10 2.06086 0.00000 0.00000 0.00000 0.00000 2.06086 A11 2.11246 0.00001 0.00000 0.00004 0.00004 2.11251 A12 2.10316 -0.00001 0.00000 -0.00002 -0.00002 2.10314 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12378 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04140 A15 2.11795 0.00000 0.00000 0.00000 0.00000 2.11795 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11785 0.00000 0.00000 -0.00001 -0.00001 2.11784 A20 2.14317 0.00000 0.00000 -0.00001 -0.00001 2.14316 A21 1.96301 0.00000 0.00000 -0.00001 -0.00001 1.96299 A22 2.13290 0.00000 0.00000 0.00000 0.00000 2.13290 A23 1.70423 0.00002 0.00000 0.00012 0.00012 1.70435 A24 2.16418 0.00000 0.00000 -0.00003 -0.00003 2.16415 A25 1.74829 -0.00002 0.00000 -0.00012 -0.00012 1.74817 A26 1.97861 0.00000 0.00000 0.00001 0.00001 1.97861 A27 2.11818 0.00001 0.00000 0.00005 0.00005 2.11823 A28 1.98703 0.00001 0.00000 0.00006 0.00006 1.98709 A29 2.27713 0.00000 0.00000 0.00000 0.00000 2.27712 D1 -0.01472 0.00000 0.00000 0.00004 0.00004 -0.01468 D2 3.12840 0.00000 0.00000 0.00009 0.00009 3.12849 D3 3.13227 0.00000 0.00000 -0.00003 -0.00003 3.13224 D4 -0.00780 0.00000 0.00000 0.00003 0.00003 -0.00777 D5 0.00154 0.00000 0.00000 -0.00006 -0.00006 0.00148 D6 -3.13267 0.00000 0.00000 -0.00006 -0.00006 -3.13273 D7 3.13794 0.00000 0.00000 0.00001 0.00001 3.13794 D8 0.00372 0.00000 0.00000 0.00000 0.00000 0.00373 D9 0.00308 0.00000 0.00000 0.00008 0.00008 0.00316 D10 3.02146 0.00000 0.00000 0.00030 0.00030 3.02176 D11 -3.13998 0.00000 0.00000 0.00003 0.00003 -3.13995 D12 -0.12160 0.00000 0.00000 0.00025 0.00025 -0.12135 D13 0.02039 0.00000 0.00000 -0.00018 -0.00018 0.02021 D14 3.03841 0.00000 0.00000 0.00000 0.00000 3.03841 D15 -2.99651 -0.00001 0.00000 -0.00040 -0.00040 -2.99690 D16 0.02151 0.00000 0.00000 -0.00022 -0.00022 0.02130 D17 0.04717 0.00000 0.00000 -0.00002 -0.00002 0.04715 D18 2.79857 0.00000 0.00000 -0.00016 -0.00016 2.79841 D19 3.06053 0.00000 0.00000 0.00020 0.00020 3.06073 D20 -0.47126 0.00000 0.00000 0.00007 0.00007 -0.47119 D21 -0.03411 0.00000 0.00000 0.00017 0.00017 -0.03394 D22 3.11819 0.00000 0.00000 0.00011 0.00011 3.11831 D23 -3.05281 0.00000 0.00000 -0.00002 -0.00002 -3.05283 D24 0.09949 0.00000 0.00000 -0.00007 -0.00007 0.09942 D25 -2.90584 -0.00001 0.00000 -0.00041 -0.00041 -2.90625 D26 -1.03549 -0.00002 0.00000 -0.00047 -0.00047 -1.03596 D27 0.37585 0.00000 0.00000 -0.00027 -0.00027 0.37558 D28 0.10920 -0.00001 0.00000 -0.00023 -0.00023 0.10897 D29 1.97955 -0.00001 0.00000 -0.00029 -0.00029 1.97926 D30 -2.89230 0.00000 0.00000 -0.00008 -0.00008 -2.89238 D31 0.02335 0.00000 0.00000 -0.00005 -0.00005 0.02330 D32 -3.12592 0.00000 0.00000 -0.00004 -0.00004 -3.12597 D33 -3.12942 0.00000 0.00000 0.00001 0.00001 -3.12941 D34 0.00449 0.00000 0.00000 0.00001 0.00001 0.00451 D35 0.69722 0.00000 0.00000 -0.00007 -0.00007 0.69715 D36 2.87502 0.00000 0.00000 -0.00007 -0.00007 2.87496 D37 -1.78153 0.00000 0.00000 0.00000 0.00000 -1.78153 D38 -2.34451 0.00000 0.00000 -0.00001 -0.00001 -2.34451 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002373 0.001800 NO RMS Displacement 0.000498 0.001200 YES Predicted change in Energy=-1.622735D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.557034 -1.161840 -0.211094 2 6 0 1.469312 -1.392699 0.561528 3 6 0 0.531180 -0.325881 0.900820 4 6 0 0.804201 1.007795 0.372279 5 6 0 1.977370 1.182781 -0.478407 6 6 0 2.820074 0.158115 -0.746890 7 1 0 -0.868122 -1.617559 1.891979 8 1 0 3.261039 -1.957157 -0.456440 9 1 0 1.256385 -2.384556 0.959162 10 6 0 -0.636655 -0.611127 1.566749 11 6 0 -0.087770 2.031210 0.544460 12 1 0 2.151499 2.180921 -0.881282 13 1 0 3.703107 0.288192 -1.368726 14 1 0 -0.016181 2.958932 -0.010250 15 8 0 -1.775839 -1.372306 -1.139986 16 8 0 -1.725854 1.141860 -0.429635 17 16 0 -2.024265 -0.270003 -0.270306 18 1 0 -0.845226 2.051354 1.320390 19 1 0 -1.203078 0.139044 2.106077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354024 0.000000 3 C 2.457491 1.460585 0.000000 4 C 2.849572 2.498111 1.460338 0.000000 5 C 2.429962 2.823594 2.503955 1.459661 0.000000 6 C 1.448637 2.437527 2.861509 2.457282 1.353578 7 H 4.045033 2.698937 2.146829 3.463905 4.643002 8 H 1.090113 2.136623 3.457650 3.938751 3.392271 9 H 2.134530 1.089601 2.183453 3.472311 3.913096 10 C 3.696439 2.460980 1.374288 2.474618 3.772784 11 C 4.214430 3.761376 2.462920 1.368444 2.455787 12 H 3.433316 3.913801 3.476403 2.182395 1.090372 13 H 2.180869 3.397222 3.948296 3.457250 2.138020 14 H 4.862359 4.633606 3.452484 2.150882 2.710743 15 O 4.436319 3.664229 3.253034 3.822098 4.588325 16 O 4.868051 4.197080 3.003095 2.657484 3.703771 17 S 4.667674 3.762642 2.811576 3.169528 4.262272 18 H 4.923965 4.218348 2.778809 2.169918 3.457909 19 H 4.604348 3.445800 2.162511 2.791049 4.228971 6 7 8 9 10 6 C 0.000000 7 H 4.870261 0.000000 8 H 2.180181 4.762391 0.000000 9 H 3.438155 2.443760 2.491031 0.000000 10 C 4.230087 1.082708 4.593159 2.664172 0.000000 11 C 3.692103 3.967150 5.303149 4.634406 2.885879 12 H 2.134665 5.589055 4.305259 5.003203 4.643511 13 H 1.087818 5.929606 2.463591 4.306865 5.315950 14 H 4.053585 5.028772 5.925132 5.577817 3.951865 15 O 4.859951 3.174415 5.116583 3.824324 3.033735 16 O 4.661959 3.706750 5.871433 4.822667 2.871388 17 S 4.886515 2.797865 5.551177 4.092138 2.327359 18 H 4.614371 3.713241 6.007220 4.921844 2.681977 19 H 4.932092 1.801024 5.557778 3.705797 1.083728 11 12 13 14 15 11 C 0.000000 12 H 2.658849 0.000000 13 H 4.590113 2.495498 0.000000 14 H 1.083280 2.462283 4.776129 0.000000 15 O 4.155822 5.302483 5.729609 4.809606 0.000000 16 O 2.103122 4.039492 5.575326 2.529943 2.613068 17 S 3.115997 4.880299 5.858404 3.811305 1.425878 18 H 1.084534 3.720821 5.570226 1.811524 4.317515 19 H 2.694969 4.934244 6.013914 3.720125 3.626177 16 17 18 19 16 O 0.000000 17 S 1.451824 0.000000 18 H 2.159924 3.051089 0.000000 19 H 2.776468 2.547325 2.098164 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 2.515741 -1.170774 -0.231566 2 6 0 1.428280 -1.401844 0.541361 3 6 0 0.490057 -0.335200 0.880947 4 6 0 0.762693 0.998537 0.352363 5 6 0 1.935587 1.173752 -0.498654 6 6 0 2.778395 0.149241 -0.767403 7 1 0 -0.908735 -1.627150 1.872473 8 1 0 3.219816 -1.965961 -0.477133 9 1 0 1.215642 -2.393748 0.939030 10 6 0 -0.677537 -0.620669 1.547203 11 6 0 -0.129409 2.021791 0.524824 12 1 0 2.109426 2.171932 -0.901553 13 1 0 3.661228 0.279489 -1.389488 14 1 0 -0.058142 2.949539 -0.029883 15 8 0 -1.817360 -1.381979 -1.159227 16 8 0 -1.767615 1.132178 -0.448826 17 16 0 -2.065731 -0.279742 -0.289448 18 1 0 -0.886648 2.041782 1.300972 19 1 0 -1.243938 0.129389 2.086712 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6571330 0.8105824 0.6888452 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 341.0477591922 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 2\endo\ts_pm6_endo_final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000059 -0.000077 -0.000062 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540812107153E-02 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011217 -0.000016377 0.000016621 2 6 0.000021223 -0.000015078 -0.000019613 3 6 -0.000122529 -0.000030494 0.000056358 4 6 -0.000029974 0.000065727 0.000004465 5 6 0.000012070 -0.000007511 -0.000016113 6 6 -0.000004405 0.000020586 -0.000005160 7 1 -0.000017673 0.000015184 -0.000027557 8 1 -0.000000805 0.000000616 -0.000000449 9 1 -0.000000414 0.000000628 -0.000001380 10 6 0.000110631 0.000019906 -0.000013137 11 6 0.000071492 -0.000013855 0.000022552 12 1 0.000000660 0.000000043 0.000000803 13 1 0.000000054 0.000000055 0.000000812 14 1 -0.000005077 -0.000003300 -0.000000998 15 8 -0.000004170 0.000031698 0.000039623 16 8 -0.000042387 -0.000088914 -0.000004019 17 16 0.000053690 0.000039039 0.000019553 18 1 -0.000003966 -0.000003341 -0.000006505 19 1 -0.000027202 -0.000014611 -0.000065855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122529 RMS 0.000034905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000133816 RMS 0.000041914 Search for a local minimum. Step number 2 out of a maximum of 97 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 DE= 1.28D-07 DEPred=-1.62D-08 R=-7.88D+00 Trust test=-7.88D+00 RLast= 1.11D-03 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.01231 0.01300 0.01584 0.01719 0.01842 Eigenvalues --- 0.01934 0.02027 0.02086 0.02188 0.02392 Eigenvalues --- 0.02429 0.02506 0.02846 0.03062 0.04579 Eigenvalues --- 0.05709 0.07062 0.12516 0.15885 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19309 0.21355 0.21998 0.22422 0.24357 Eigenvalues --- 0.24719 0.24847 0.25000 0.33953 0.34770 Eigenvalues --- 0.34800 0.34859 0.35066 0.35287 0.35457 Eigenvalues --- 0.35548 0.35601 0.35669 0.36942 0.37992 Eigenvalues --- 0.50162 0.51278 0.51754 0.53408 0.95130 Eigenvalues --- 1.07570 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.67294176D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.08908 0.91092 Iteration 1 RMS(Cart)= 0.00045420 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 -0.00001 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00002 0.00000 0.00000 0.00000 2.73753 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.76011 0.00002 0.00000 0.00000 0.00000 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75964 0.00000 -0.00001 0.00001 0.00000 2.75964 R7 2.59703 -0.00011 -0.00001 -0.00001 -0.00002 2.59701 R8 2.75836 0.00001 0.00000 0.00000 0.00000 2.75836 R9 2.58598 -0.00007 -0.00001 0.00000 -0.00001 2.58597 R10 2.55789 -0.00001 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04602 -0.00002 0.00000 0.00000 0.00000 2.04602 R14 2.04795 -0.00003 0.00000 -0.00001 -0.00001 2.04794 R15 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R16 3.97433 0.00000 0.00002 0.00002 0.00004 3.97436 R17 2.04947 0.00000 0.00000 0.00000 0.00000 2.04947 R18 2.69452 -0.00005 0.00000 0.00000 0.00000 2.69452 R19 2.74355 -0.00007 0.00000 -0.00001 -0.00001 2.74354 R20 4.08167 -0.00003 -0.00017 0.00002 -0.00015 4.08152 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 -0.00001 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11814 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00001 0.00000 0.00000 0.00000 2.05205 A8 2.10223 0.00002 0.00000 0.00000 0.00000 2.10223 A9 2.12211 -0.00003 -0.00002 0.00000 -0.00002 2.12209 A10 2.06086 0.00000 0.00000 0.00000 0.00000 2.06086 A11 2.11251 -0.00005 -0.00004 0.00002 -0.00002 2.11248 A12 2.10314 0.00005 0.00002 -0.00001 0.00001 2.10315 A13 2.12378 -0.00001 0.00000 0.00000 0.00000 2.12378 A14 2.04140 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11795 0.00000 0.00000 0.00000 0.00000 2.11795 A16 2.09827 0.00001 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11784 0.00001 0.00001 0.00002 0.00003 2.11787 A20 2.14316 0.00002 0.00001 0.00002 0.00003 2.14319 A21 1.96299 -0.00001 0.00001 0.00001 0.00002 1.96301 A22 2.13290 0.00000 0.00000 0.00000 0.00000 2.13290 A23 1.70435 -0.00013 -0.00011 0.00005 -0.00006 1.70429 A24 2.16415 0.00003 0.00002 0.00001 0.00003 2.16418 A25 1.74817 0.00012 0.00011 -0.00003 0.00008 1.74825 A26 1.97861 -0.00002 -0.00001 -0.00002 -0.00002 1.97859 A27 2.11823 -0.00012 -0.00005 0.00003 -0.00002 2.11821 A28 1.98709 -0.00010 -0.00006 -0.00005 -0.00011 1.98698 A29 2.27712 0.00002 0.00000 0.00001 0.00001 2.27713 D1 -0.01468 -0.00001 -0.00004 0.00001 -0.00003 -0.01471 D2 3.12849 -0.00002 -0.00009 -0.00001 -0.00009 3.12840 D3 3.13224 0.00000 0.00002 0.00001 0.00003 3.13227 D4 -0.00777 -0.00001 -0.00003 -0.00001 -0.00003 -0.00780 D5 0.00148 0.00001 0.00005 0.00001 0.00006 0.00154 D6 -3.13273 0.00001 0.00006 -0.00001 0.00005 -3.13268 D7 3.13794 0.00000 -0.00001 0.00001 0.00000 3.13794 D8 0.00373 0.00000 0.00000 -0.00001 -0.00001 0.00372 D9 0.00316 -0.00001 -0.00007 -0.00002 -0.00009 0.00307 D10 3.02176 -0.00005 -0.00027 -0.00001 -0.00028 3.02148 D11 -3.13995 0.00000 -0.00002 -0.00001 -0.00003 -3.13998 D12 -0.12135 -0.00003 -0.00023 0.00000 -0.00022 -0.12157 D13 0.02021 0.00003 0.00016 0.00002 0.00018 0.02039 D14 3.03841 0.00001 0.00000 0.00009 0.00009 3.03850 D15 -2.99690 0.00006 0.00036 0.00001 0.00037 -2.99653 D16 0.02130 0.00005 0.00020 0.00008 0.00028 0.02158 D17 0.04715 -0.00001 0.00002 0.00000 0.00002 0.04717 D18 2.79841 0.00008 0.00014 0.00014 0.00029 2.79870 D19 3.06073 -0.00004 -0.00019 0.00001 -0.00017 3.06056 D20 -0.47119 0.00004 -0.00006 0.00015 0.00009 -0.47110 D21 -0.03394 -0.00003 -0.00015 -0.00001 -0.00016 -0.03410 D22 3.11831 -0.00001 -0.00010 0.00001 -0.00009 3.11821 D23 -3.05283 0.00000 0.00002 -0.00008 -0.00007 -3.05290 D24 0.09942 0.00001 0.00006 -0.00007 0.00000 0.09941 D25 -2.90625 0.00007 0.00038 -0.00009 0.00028 -2.90597 D26 -1.03596 0.00013 0.00043 -0.00009 0.00034 -1.03562 D27 0.37558 0.00002 0.00024 -0.00005 0.00019 0.37577 D28 0.10897 0.00005 0.00021 -0.00002 0.00019 0.10916 D29 1.97926 0.00011 0.00026 -0.00001 0.00025 1.97951 D30 -2.89238 0.00000 0.00007 0.00002 0.00010 -2.89228 D31 0.02330 0.00001 0.00004 -0.00001 0.00004 0.02334 D32 -3.12597 0.00001 0.00004 0.00001 0.00005 -3.12592 D33 -3.12941 0.00000 -0.00001 -0.00002 -0.00003 -3.12944 D34 0.00451 0.00000 -0.00001 -0.00001 -0.00002 0.00449 D35 0.69715 0.00003 0.00007 0.00017 0.00023 0.69738 D36 2.87496 0.00002 0.00006 0.00018 0.00024 2.87520 D37 -1.78153 0.00000 0.00000 0.00000 0.00000 -1.78153 D38 -2.34451 0.00002 0.00001 0.00003 0.00003 -2.34448 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.002310 0.001800 NO RMS Displacement 0.000454 0.001200 YES Predicted change in Energy=-2.541674D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.557133 -1.161788 -0.211071 2 6 0 1.469337 -1.392658 0.561441 3 6 0 0.531170 -0.325842 0.900655 4 6 0 0.804310 1.007866 0.372254 5 6 0 1.977495 1.182838 -0.478414 6 6 0 2.820206 0.158168 -0.746855 7 1 0 -0.868525 -1.617603 1.891164 8 1 0 3.261147 -1.957108 -0.456382 9 1 0 1.256340 -2.384532 0.958994 10 6 0 -0.636876 -0.611139 1.566170 11 6 0 -0.087634 2.031292 0.544467 12 1 0 2.151664 2.180983 -0.881258 13 1 0 3.703274 0.288241 -1.368642 14 1 0 -0.016121 2.958966 -0.010331 15 8 0 -1.775964 -1.372699 -1.138764 16 8 0 -1.725835 1.141702 -0.429257 17 16 0 -2.024290 -0.270093 -0.269443 18 1 0 -0.845049 2.051493 1.320437 19 1 0 -1.203571 0.138990 2.105262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354023 0.000000 3 C 2.457492 1.460588 0.000000 4 C 2.849571 2.498113 1.460339 0.000000 5 C 2.429964 2.823598 2.503957 1.459662 0.000000 6 C 1.448639 2.437529 2.861509 2.457281 1.353577 7 H 4.045034 2.698956 2.146836 3.463893 4.642973 8 H 1.090113 2.136622 3.457651 3.938751 3.392272 9 H 2.134530 1.089601 2.183456 3.472313 3.913098 10 C 3.696417 2.460972 1.374277 2.474597 3.772746 11 C 4.214427 3.761367 2.462899 1.368438 2.455793 12 H 3.433318 3.913804 3.476404 2.182397 1.090372 13 H 2.180870 3.397222 3.948297 3.457249 2.138019 14 H 4.862361 4.633588 3.452447 2.150876 2.710763 15 O 4.436308 3.663751 3.252384 3.822051 4.588604 16 O 4.868007 4.196854 3.002736 2.657435 3.703884 17 S 4.667759 3.762440 2.811160 3.169532 4.262507 18 H 4.923976 4.218368 2.778834 2.169929 3.457916 19 H 4.604381 3.445833 2.162517 2.791030 4.228970 6 7 8 9 10 6 C 0.000000 7 H 4.870241 0.000000 8 H 2.180182 4.762398 0.000000 9 H 3.438156 2.443803 2.491030 0.000000 10 C 4.230051 1.082706 4.593140 2.664180 0.000000 11 C 3.692105 3.967092 5.303147 4.634394 2.885825 12 H 2.134665 5.589018 4.305261 5.003205 4.643469 13 H 1.087818 5.929581 2.463593 4.306866 5.315911 14 H 4.053602 5.028644 5.925136 5.577788 3.951752 15 O 4.860238 3.172363 5.116607 3.823514 3.032187 16 O 4.662048 3.705820 5.871401 4.822337 2.870542 17 S 4.886765 2.796391 5.551289 4.091754 2.326093 18 H 4.614376 3.713293 6.007230 4.921869 2.682038 19 H 4.932111 1.801031 5.557820 3.705842 1.083724 11 12 13 14 15 11 C 0.000000 12 H 2.658863 0.000000 13 H 4.590120 2.495498 0.000000 14 H 1.083279 2.462329 4.776158 0.000000 15 O 4.155824 5.302945 5.730063 4.809754 0.000000 16 O 2.103143 4.039728 5.575488 2.530034 2.613068 17 S 3.116001 4.880644 5.858752 3.811392 1.425876 18 H 1.084534 3.720822 5.570229 1.811511 4.317332 19 H 2.694847 4.934231 6.013936 3.719951 3.624437 16 17 18 19 16 O 0.000000 17 S 1.451820 0.000000 18 H 2.159845 3.050916 0.000000 19 H 2.775244 2.545615 2.098131 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 2.515745 -1.171016 -0.231024 2 6 0 1.427959 -1.401937 0.541488 3 6 0 0.489743 -0.335165 0.880702 4 6 0 0.762820 0.998556 0.352301 5 6 0 1.935998 1.173583 -0.498367 6 6 0 2.778756 0.148952 -0.766808 7 1 0 -0.909892 -1.626991 1.871211 8 1 0 3.219796 -1.966303 -0.476335 9 1 0 1.215009 -2.393821 0.939041 10 6 0 -0.678290 -0.620516 1.546217 11 6 0 -0.129171 2.021941 0.524514 12 1 0 2.110120 2.171736 -0.901211 13 1 0 3.661819 0.279066 -1.388595 14 1 0 -0.057701 2.949618 -0.030283 15 8 0 -1.817342 -1.382129 -1.158717 16 8 0 -1.767330 1.132275 -0.449210 17 16 0 -2.065720 -0.279535 -0.289396 18 1 0 -0.886587 2.042106 1.300484 19 1 0 -1.245020 0.129587 2.085309 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575433 0.8106562 0.6887963 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 341.0570434910 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 2\endo\ts_pm6_endo_final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000053 0.000076 0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824868671E-02 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002752 -0.000003442 0.000002460 2 6 0.000004456 -0.000002614 -0.000003931 3 6 -0.000026254 -0.000006879 0.000006245 4 6 -0.000006569 0.000013951 0.000002420 5 6 0.000002656 -0.000001437 -0.000002740 6 6 -0.000000514 0.000004369 -0.000000063 7 1 -0.000001181 0.000002423 -0.000003740 8 1 -0.000000026 0.000000291 0.000000037 9 1 -0.000000057 0.000000240 0.000000305 10 6 0.000013942 0.000008946 0.000002943 11 6 0.000016455 -0.000006249 0.000003843 12 1 -0.000000368 -0.000000107 -0.000000504 13 1 -0.000000120 -0.000000134 -0.000000099 14 1 -0.000002224 -0.000000256 -0.000000351 15 8 -0.000004902 0.000005661 0.000003514 16 8 -0.000011788 -0.000014775 -0.000000980 17 16 0.000017862 0.000003576 -0.000009008 18 1 -0.000000372 -0.000001886 -0.000000591 19 1 0.000001756 -0.000001679 0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026254 RMS 0.000006763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022675 RMS 0.000006209 Search for a local minimum. Step number 3 out of a maximum of 97 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 DE= -1.28D-07 DEPred=-2.54D-07 R= 5.02D-01 Trust test= 5.02D-01 RLast= 1.04D-03 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.01231 0.01300 0.01584 0.01719 0.01842 Eigenvalues --- 0.01934 0.02027 0.02086 0.02188 0.02392 Eigenvalues --- 0.02429 0.02506 0.02845 0.03062 0.04579 Eigenvalues --- 0.05709 0.07062 0.12516 0.15885 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19309 0.21355 0.21998 0.22422 0.24356 Eigenvalues --- 0.24719 0.24847 0.25000 0.33953 0.34770 Eigenvalues --- 0.34800 0.34859 0.35066 0.35287 0.35457 Eigenvalues --- 0.35548 0.35601 0.35669 0.36942 0.37992 Eigenvalues --- 0.50162 0.51278 0.51754 0.53408 0.95130 Eigenvalues --- 1.07570 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.18982 0.07896 0.73122 Iteration 1 RMS(Cart)= 0.00010948 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00001 0.00000 0.00001 0.00000 2.73753 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75964 0.00000 -0.00001 0.00001 0.00000 2.75964 R7 2.59701 -0.00001 0.00001 -0.00002 -0.00001 2.59700 R8 2.75836 0.00000 0.00000 0.00000 0.00000 2.75836 R9 2.58597 -0.00002 0.00000 -0.00001 -0.00001 2.58596 R10 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R14 2.04794 0.00000 0.00000 -0.00001 0.00000 2.04794 R15 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R16 3.97436 0.00000 -0.00001 0.00002 0.00001 3.97437 R17 2.04947 0.00000 0.00000 0.00000 0.00000 2.04947 R18 2.69452 -0.00001 0.00000 0.00000 0.00000 2.69451 R19 2.74354 -0.00001 0.00000 -0.00001 0.00000 2.74354 R20 4.08152 0.00001 -0.00002 0.00002 0.00001 4.08152 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10223 0.00001 0.00000 0.00001 0.00001 2.10224 A9 2.12209 -0.00001 0.00000 0.00000 0.00000 2.12209 A10 2.06086 0.00001 0.00000 0.00000 0.00000 2.06086 A11 2.11248 -0.00002 -0.00001 -0.00001 -0.00002 2.11246 A12 2.10315 0.00002 0.00000 0.00001 0.00001 2.10316 A13 2.12378 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11787 0.00000 -0.00001 0.00002 0.00000 2.11787 A20 2.14319 0.00000 -0.00002 0.00002 0.00000 2.14319 A21 1.96301 0.00000 -0.00001 0.00001 0.00000 1.96302 A22 2.13290 0.00001 0.00000 0.00002 0.00001 2.13292 A23 1.70429 -0.00002 -0.00004 0.00001 -0.00003 1.70426 A24 2.16418 -0.00001 -0.00001 -0.00001 -0.00002 2.16417 A25 1.74825 0.00001 0.00002 -0.00002 0.00000 1.74826 A26 1.97859 0.00000 0.00001 -0.00001 0.00001 1.97860 A27 2.11821 -0.00001 -0.00002 -0.00001 -0.00004 2.11818 A28 1.98698 0.00000 0.00004 0.00000 0.00004 1.98702 A29 2.27713 0.00000 0.00000 0.00001 0.00000 2.27713 D1 -0.01471 0.00000 0.00000 0.00000 0.00000 -0.01472 D2 3.12840 0.00000 0.00001 0.00000 0.00000 3.12840 D3 3.13227 0.00000 -0.00001 0.00000 0.00000 3.13227 D4 -0.00780 0.00000 0.00000 0.00000 0.00000 -0.00779 D5 0.00154 0.00000 -0.00001 0.00000 0.00000 0.00154 D6 -3.13268 0.00000 0.00000 0.00000 0.00000 -3.13268 D7 3.13794 0.00000 -0.00001 0.00000 0.00000 3.13794 D8 0.00372 0.00000 0.00001 0.00000 0.00000 0.00372 D9 0.00307 0.00000 0.00002 -0.00001 0.00001 0.00308 D10 3.02148 0.00000 0.00001 0.00001 0.00002 3.02150 D11 -3.13998 0.00000 0.00001 0.00000 0.00000 -3.13998 D12 -0.12157 0.00000 0.00000 0.00001 0.00001 -0.12156 D13 0.02039 0.00000 -0.00002 0.00001 -0.00001 0.02038 D14 3.03850 0.00000 -0.00008 0.00003 -0.00005 3.03845 D15 -2.99653 0.00000 -0.00001 -0.00001 -0.00002 -2.99655 D16 0.02158 -0.00001 -0.00007 0.00002 -0.00005 0.02152 D17 0.04717 0.00000 0.00000 -0.00003 -0.00003 0.04714 D18 2.79870 0.00000 -0.00012 0.00012 0.00000 2.79870 D19 3.06056 0.00000 -0.00001 -0.00001 -0.00002 3.06053 D20 -0.47110 0.00000 -0.00012 0.00013 0.00001 -0.47109 D21 -0.03410 0.00000 0.00001 0.00000 0.00000 -0.03410 D22 3.11821 0.00000 -0.00001 0.00000 -0.00001 3.11821 D23 -3.05290 0.00000 0.00007 -0.00003 0.00004 -3.05286 D24 0.09941 0.00000 0.00005 -0.00002 0.00003 0.09945 D25 -2.90597 0.00000 0.00007 -0.00004 0.00003 -2.90594 D26 -1.03562 0.00000 0.00007 -0.00005 0.00002 -1.03560 D27 0.37577 -0.00001 0.00004 -0.00004 0.00000 0.37577 D28 0.10916 0.00000 0.00001 -0.00002 -0.00001 0.10915 D29 1.97951 0.00000 0.00001 -0.00003 -0.00002 1.97949 D30 -2.89228 -0.00001 -0.00002 -0.00002 -0.00004 -2.89232 D31 0.02334 0.00000 0.00001 0.00000 0.00001 0.02335 D32 -3.12592 0.00000 -0.00001 0.00000 0.00000 -3.12592 D33 -3.12944 0.00000 0.00002 -0.00001 0.00001 -3.12943 D34 0.00449 0.00000 0.00001 0.00000 0.00001 0.00449 D35 0.69738 -0.00001 -0.00013 -0.00003 -0.00017 0.69722 D36 2.87520 -0.00001 -0.00014 -0.00001 -0.00016 2.87504 D37 -1.78153 0.00000 0.00000 0.00000 0.00000 -1.78154 D38 -2.34448 0.00000 -0.00002 0.00000 -0.00002 -2.34450 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000585 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-7.236581D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,16) 2.1031 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0845 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4259 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4518 -DE/DX = 0.0 ! ! R20 R(16,18) 2.1598 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.815 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5222 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6622 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6005 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3607 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0387 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.574 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4489 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5869 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0783 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0363 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5018 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6834 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9639 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3498 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2221 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.89 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8865 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3448 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.7956 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4724 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.2064 -DE/DX = 0.0 ! ! A23 A(4,11,16) 97.6488 -DE/DX = 0.0 ! ! A24 A(4,11,18) 123.9986 -DE/DX = 0.0 ! ! A25 A(14,11,16) 100.1676 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.365 -DE/DX = 0.0 ! ! A27 A(11,16,17) 121.3646 -DE/DX = 0.0 ! ! A28 A(17,16,18) 113.8457 -DE/DX = 0.0 ! ! A29 A(15,17,16) 130.47 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.843 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2441 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4661 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4468 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0884 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4895 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.791 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2131 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1757 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.1179 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9078 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.9656 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1682 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.0932 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.6887 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2363 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 2.7028 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 160.3537 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 175.357 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) -26.9921 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9538 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.6604 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.9182 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.696 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.4999 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -59.3368 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 21.5301 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 6.2543 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 113.4174 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.7157 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3373 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.102 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.3037 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.257 -DE/DX = 0.0 ! ! D35 D(4,11,16,17) 39.957 -DE/DX = 0.0 ! ! D36 D(14,11,16,17) 164.7366 -DE/DX = 0.0 ! ! D37 D(11,16,17,15) -102.0743 -DE/DX = 0.0 ! ! D38 D(18,16,17,15) -134.3287 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.557133 -1.161788 -0.211071 2 6 0 1.469337 -1.392658 0.561441 3 6 0 0.531170 -0.325842 0.900655 4 6 0 0.804310 1.007866 0.372254 5 6 0 1.977495 1.182838 -0.478414 6 6 0 2.820206 0.158168 -0.746855 7 1 0 -0.868525 -1.617603 1.891164 8 1 0 3.261147 -1.957108 -0.456382 9 1 0 1.256340 -2.384532 0.958994 10 6 0 -0.636876 -0.611139 1.566170 11 6 0 -0.087634 2.031292 0.544467 12 1 0 2.151664 2.180983 -0.881258 13 1 0 3.703274 0.288241 -1.368642 14 1 0 -0.016121 2.958966 -0.010331 15 8 0 -1.775964 -1.372699 -1.138764 16 8 0 -1.725835 1.141702 -0.429257 17 16 0 -2.024290 -0.270093 -0.269443 18 1 0 -0.845049 2.051493 1.320437 19 1 0 -1.203571 0.138990 2.105262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354023 0.000000 3 C 2.457492 1.460588 0.000000 4 C 2.849571 2.498113 1.460339 0.000000 5 C 2.429964 2.823598 2.503957 1.459662 0.000000 6 C 1.448639 2.437529 2.861509 2.457281 1.353577 7 H 4.045034 2.698956 2.146836 3.463893 4.642973 8 H 1.090113 2.136622 3.457651 3.938751 3.392272 9 H 2.134530 1.089601 2.183456 3.472313 3.913098 10 C 3.696417 2.460972 1.374277 2.474597 3.772746 11 C 4.214427 3.761367 2.462899 1.368438 2.455793 12 H 3.433318 3.913804 3.476404 2.182397 1.090372 13 H 2.180870 3.397222 3.948297 3.457249 2.138019 14 H 4.862361 4.633588 3.452447 2.150876 2.710763 15 O 4.436308 3.663751 3.252384 3.822051 4.588604 16 O 4.868007 4.196854 3.002736 2.657435 3.703884 17 S 4.667759 3.762440 2.811160 3.169532 4.262507 18 H 4.923976 4.218368 2.778834 2.169929 3.457916 19 H 4.604381 3.445833 2.162517 2.791030 4.228970 6 7 8 9 10 6 C 0.000000 7 H 4.870241 0.000000 8 H 2.180182 4.762398 0.000000 9 H 3.438156 2.443803 2.491030 0.000000 10 C 4.230051 1.082706 4.593140 2.664180 0.000000 11 C 3.692105 3.967092 5.303147 4.634394 2.885825 12 H 2.134665 5.589018 4.305261 5.003205 4.643469 13 H 1.087818 5.929581 2.463593 4.306866 5.315911 14 H 4.053602 5.028644 5.925136 5.577788 3.951752 15 O 4.860238 3.172363 5.116607 3.823514 3.032187 16 O 4.662048 3.705820 5.871401 4.822337 2.870542 17 S 4.886765 2.796391 5.551289 4.091754 2.326093 18 H 4.614376 3.713293 6.007230 4.921869 2.682038 19 H 4.932111 1.801031 5.557820 3.705842 1.083724 11 12 13 14 15 11 C 0.000000 12 H 2.658863 0.000000 13 H 4.590120 2.495498 0.000000 14 H 1.083279 2.462329 4.776158 0.000000 15 O 4.155824 5.302945 5.730063 4.809754 0.000000 16 O 2.103143 4.039728 5.575488 2.530034 2.613068 17 S 3.116001 4.880644 5.858752 3.811392 1.425876 18 H 1.084534 3.720822 5.570229 1.811511 4.317332 19 H 2.694847 4.934231 6.013936 3.719951 3.624437 16 17 18 19 16 O 0.000000 17 S 1.451820 0.000000 18 H 2.159845 3.050916 0.000000 19 H 2.775244 2.545615 2.098131 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 2.515745 -1.171016 -0.231024 2 6 0 1.427959 -1.401937 0.541488 3 6 0 0.489743 -0.335165 0.880702 4 6 0 0.762820 0.998556 0.352301 5 6 0 1.935998 1.173583 -0.498367 6 6 0 2.778756 0.148952 -0.766808 7 1 0 -0.909892 -1.626991 1.871211 8 1 0 3.219796 -1.966303 -0.476335 9 1 0 1.215009 -2.393821 0.939041 10 6 0 -0.678290 -0.620516 1.546217 11 6 0 -0.129171 2.021941 0.524514 12 1 0 2.110120 2.171736 -0.901211 13 1 0 3.661819 0.279066 -1.388595 14 1 0 -0.057701 2.949618 -0.030283 15 8 0 -1.817342 -1.382129 -1.158717 16 8 0 -1.767330 1.132275 -0.449210 17 16 0 -2.065720 -0.279535 -0.289396 18 1 0 -0.886587 2.042106 1.300484 19 1 0 -1.245020 0.129587 2.085309 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575433 0.8106562 0.6887963 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01589 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56408 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02268 0.03184 0.04511 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01589 -0.98976 1 1 C 1S 0.01743 0.28022 -0.16931 0.37493 -0.15797 2 1PX -0.00948 -0.07615 0.03871 -0.01536 0.08770 3 1PY 0.00541 0.07248 -0.03900 0.06648 0.07889 4 1PZ 0.00375 0.03007 -0.01484 -0.00704 -0.07869 5 2 C 1S 0.03676 0.30301 -0.16227 0.15001 -0.36708 6 1PX -0.01453 0.00725 -0.01903 0.15423 0.04003 7 1PY 0.01569 0.10460 -0.04555 -0.00652 -0.01963 8 1PZ 0.00064 -0.03301 0.02463 -0.09603 -0.01961 9 3 C 1S 0.09718 0.38047 -0.12675 -0.27200 -0.30998 10 1PX -0.03423 0.03687 -0.04712 0.15042 0.04023 11 1PY 0.00677 0.03569 0.01150 -0.08263 0.18562 12 1PZ -0.00916 -0.04392 0.02568 -0.06011 -0.06059 13 4 C 1S 0.06812 0.38382 -0.10968 -0.27895 0.29206 14 1PX -0.02352 0.01064 -0.04868 0.16611 0.03752 15 1PY -0.01770 -0.05940 0.03622 -0.04588 0.19155 16 1PZ 0.00482 -0.00585 0.01387 -0.08307 -0.08856 17 5 C 1S 0.02352 0.30727 -0.15143 0.14485 0.38241 18 1PX -0.01036 -0.03228 -0.00478 0.13182 -0.03104 19 1PY -0.00766 -0.09034 0.05327 -0.10976 0.01348 20 1PZ 0.00673 0.04647 -0.01384 -0.05437 0.01745 21 6 C 1S 0.01503 0.27697 -0.16398 0.36625 0.17676 22 1PX -0.00850 -0.09261 0.04629 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-0.15400 -0.22695 0.06318 -0.09168 24 1PZ 0.03407 -0.03765 0.02128 -0.05287 0.07414 25 7 H 1S -0.14841 0.15593 -0.17932 -0.06040 0.15028 26 8 H 1S 0.15052 0.18170 0.05570 -0.11078 0.16355 27 9 H 1S 0.11608 -0.07447 -0.25268 0.02461 -0.06669 28 10 C 1S -0.33201 0.31791 -0.16511 -0.09025 0.23976 29 1PX -0.02961 -0.09549 0.07814 0.16667 -0.10620 30 1PY 0.00326 0.02339 0.14301 -0.01678 0.00501 31 1PZ 0.01045 0.05887 -0.08027 -0.02335 0.13808 32 11 C 1S 0.36729 0.27447 -0.15001 0.12080 -0.20913 33 1PX 0.01728 -0.09132 0.02566 -0.14432 0.10424 34 1PY -0.00273 0.05760 -0.17512 0.07432 -0.11821 35 1PZ -0.00293 0.05001 0.04926 0.02347 -0.07158 36 12 H 1S -0.12567 -0.06556 -0.24986 -0.04250 0.05754 37 13 H 1S -0.12726 0.19353 0.05821 0.12449 -0.15393 38 14 H 1S 0.16776 0.13580 -0.17390 0.08564 -0.13452 39 15 O 1S 0.06566 -0.01846 -0.00126 0.40035 0.31362 40 1PX -0.00669 0.00849 0.00029 0.03160 0.03585 41 1PY 0.00565 -0.00714 0.00758 -0.14195 -0.15213 42 1PZ -0.01140 0.02218 -0.01048 -0.13650 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0.05411 0.03581 44 1PX -0.12505 0.02936 -0.23421 -0.11535 0.12700 45 1PY -0.12755 0.06868 0.09122 0.10288 0.05867 46 1PZ 0.40022 -0.05097 0.28502 0.05743 0.02347 47 17 S 1S 0.07594 -0.00171 0.08343 0.05275 -0.02533 48 1PX -0.04421 -0.00839 -0.24947 -0.12797 0.11597 49 1PY 0.07933 -0.05552 -0.06340 -0.05516 -0.05338 50 1PZ 0.34093 -0.00660 0.24294 0.13841 -0.02362 51 1D 0 -0.04884 0.00614 -0.04653 -0.01239 0.00822 52 1D+1 0.01744 -0.00050 0.03383 0.02078 -0.01473 53 1D-1 0.01012 0.00270 0.02946 0.00884 0.02579 54 1D+2 -0.04062 0.00252 -0.05454 -0.01551 0.00855 55 1D-2 0.00598 -0.00170 -0.00103 -0.00290 -0.00701 56 18 H 1S 0.12416 -0.11248 -0.01227 -0.27503 0.09300 57 19 H 1S 0.07348 0.09709 -0.20736 0.17904 0.18919 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 1 1 C 1S -0.00163 0.03048 0.00689 0.01486 0.00819 2 1PX 0.11073 0.28659 -0.07798 0.02814 0.05027 3 1PY -0.03931 -0.07558 -0.01353 0.31416 0.07634 4 1PZ 0.32503 -0.08954 -0.24440 -0.01781 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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 0.826679 Mulliken charges: 1 1 C -0.058312 2 C -0.243009 3 C 0.191566 4 C -0.141842 5 C -0.079306 6 C -0.209037 7 H 0.173589 8 H 0.142548 9 H 0.161784 10 C -0.529615 11 C -0.101575 12 H 0.143520 13 H 0.153602 14 H 0.147419 15 O -0.621877 16 O -0.645442 17 S 1.191521 18 H 0.151144 19 H 0.173321 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084237 2 C -0.081225 3 C 0.191566 4 C -0.141842 5 C 0.064214 6 C -0.055436 10 C -0.182705 11 C 0.196989 15 O -0.621877 16 O -0.645442 17 S 1.191521 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4336 Y= 1.3976 Z= 2.4954 Tot= 2.8928 N-N= 3.410570434910D+02 E-N=-6.106944996979D+02 KE=-3.438837867042D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166873 -0.910226 2 O -1.097427 -1.073353 3 O -1.081542 -0.901446 4 O -1.015892 -1.014815 5 O -0.989763 -1.004420 6 O -0.902931 -0.910537 7 O -0.846316 -0.860947 8 O -0.773029 -0.778207 9 O -0.746388 -0.663229 10 O -0.713355 -0.678529 11 O -0.633001 -0.623530 12 O -0.610602 -0.581177 13 O -0.591269 -0.608804 14 O -0.564075 -0.456991 15 O -0.542226 -0.411836 16 O -0.534581 -0.438557 17 O -0.527143 -0.524043 18 O -0.517154 -0.439377 19 O -0.510289 -0.510933 20 O -0.496218 -0.483941 21 O -0.478664 -0.444158 22 O -0.454120 -0.442674 23 O -0.439597 -0.332733 24 O -0.433485 -0.429620 25 O -0.424430 -0.287700 26 O -0.399854 -0.381556 27 O -0.378285 -0.372106 28 O -0.341879 -0.293078 29 O -0.310624 -0.335666 30 V -0.035470 -0.293182 31 V -0.008139 -0.172456 32 V 0.022679 -0.138719 33 V 0.031843 -0.272289 34 V 0.045115 -0.197368 35 V 0.093211 -0.224256 36 V 0.104188 -0.046688 37 V 0.140925 -0.216701 38 V 0.143112 -0.210924 39 V 0.158657 -0.229719 40 V 0.169283 -0.198194 41 V 0.181693 -0.213872 42 V 0.187318 -0.207644 43 V 0.193706 -0.211953 44 V 0.206816 -0.223421 45 V 0.208174 -0.236788 46 V 0.212835 -0.253306 47 V 0.214352 -0.248304 48 V 0.214711 -0.242304 49 V 0.223195 -0.221086 50 V 0.224977 -0.220811 51 V 0.226758 -0.233530 52 V 0.233133 -0.242247 53 V 0.284567 -0.064566 54 V 0.294007 -0.120914 55 V 0.300047 -0.096017 56 V 0.305196 -0.103162 57 V 0.335976 -0.038823 Total kinetic energy from orbitals=-3.438837867042D+01 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RPM6|ZDO|C8H8O2S1|EO1013|16-Dec-20 17|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine gfprint pop=full||Title Card Required||0,1|C,2.5571332563,-1.16178831 49,-0.2110710639|C,1.4693368128,-1.3926579745,0.5614412065|C,0.5311704 699,-0.3258423693,0.9006546418|C,0.8043096454,1.0078658434,0.372253551 8|C,1.977495015,1.182838073,-0.4784138249|C,2.8202057382,0.1581677218, -0.7468550795|H,-0.8685251157,-1.6176029257,1.8911644665|H,3.261146988 ,-1.9571080717,-0.4563820466|H,1.2563401259,-2.3845322867,0.9589938286 |C,-0.6368761451,-0.6111392255,1.566169827|C,-0.0876342122,2.031292034 3,0.5444671583|H,2.1516638002,2.1809829508,-0.8812577364|H,3.703274497 1,0.2882413061,-1.3686416799|H,-0.0161208227,2.9589662621,-0.010330500 4|O,-1.7759636726,-1.3726988275,-1.1387636236|O,-1.7258347718,1.141702 2732,-0.4292573082|S,-2.0242904054,-0.2700931774,-0.2694434376|H,-0.84 50491398,2.0514925762,1.3204371083|H,-1.2035714635,0.1389903524,2.1052 621422||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054082|RMSD=6.290e-0 09|RMSF=6.763e-006|Dipole=0.1706177,0.54984,0.9817637|PG=C01 [X(C8H8O2 S1)]||@ MY GROUP MEETINGS AREN'T VERY STRUCTURED. -- PROF. M. S. GORDON, OCT. 5, 1984 Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 18:14:57 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 2\endo\ts_pm6_endo_final.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.5571332563,-1.1617883149,-0.2110710639 C,0,1.4693368128,-1.3926579745,0.5614412065 C,0,0.5311704699,-0.3258423693,0.9006546418 C,0,0.8043096454,1.0078658434,0.3722535518 C,0,1.977495015,1.182838073,-0.4784138249 C,0,2.8202057382,0.1581677218,-0.7468550795 H,0,-0.8685251157,-1.6176029257,1.8911644665 H,0,3.261146988,-1.9571080717,-0.4563820466 H,0,1.2563401259,-2.3845322867,0.9589938286 C,0,-0.6368761451,-0.6111392255,1.566169827 C,0,-0.0876342122,2.0312920343,0.5444671583 H,0,2.1516638002,2.1809829508,-0.8812577364 H,0,3.7032744971,0.2882413061,-1.3686416799 H,0,-0.0161208227,2.9589662621,-0.0103305004 O,0,-1.7759636726,-1.3726988275,-1.1387636236 O,0,-1.7258347718,1.1417022732,-0.4292573082 S,0,-2.0242904054,-0.2700931774,-0.2694434376 H,0,-0.8450491398,2.0514925762,1.3204371083 H,0,-1.2035714635,0.1389903524,2.1052621422 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3684 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0827 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.1031 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0845 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4259 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(16,18) 2.1598 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.815 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5222 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6622 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6005 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3607 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0387 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.574 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4489 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5869 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0783 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0363 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5018 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6834 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9639 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3498 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2221 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.89 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8865 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.3448 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 122.7956 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.4724 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.2064 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 97.6488 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 123.9986 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 100.1676 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.365 calculate D2E/DX2 analytically ! ! A27 A(11,16,17) 121.3646 calculate D2E/DX2 analytically ! ! A28 A(17,16,18) 113.8457 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 130.47 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.843 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.2441 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.4661 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.4468 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0884 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.4895 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.791 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2131 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.1757 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.1179 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.9078 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.9656 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.1682 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.0932 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.6887 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.2363 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 2.7028 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 160.3537 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 175.357 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) -26.9921 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.9538 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.6604 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.9182 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 5.696 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.4999 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -59.3368 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 21.5301 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 6.2543 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 113.4174 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -165.7157 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.3373 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.102 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.3037 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.257 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,17) 39.957 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,17) 164.7366 calculate D2E/DX2 analytically ! ! D37 D(11,16,17,15) -102.0743 calculate D2E/DX2 analytically ! ! D38 D(18,16,17,15) -134.3287 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 2.557133 -1.161788 -0.211071 2 6 0 1.469337 -1.392658 0.561441 3 6 0 0.531170 -0.325842 0.900655 4 6 0 0.804310 1.007866 0.372254 5 6 0 1.977495 1.182838 -0.478414 6 6 0 2.820206 0.158168 -0.746855 7 1 0 -0.868525 -1.617603 1.891164 8 1 0 3.261147 -1.957108 -0.456382 9 1 0 1.256340 -2.384532 0.958994 10 6 0 -0.636876 -0.611139 1.566170 11 6 0 -0.087634 2.031292 0.544467 12 1 0 2.151664 2.180983 -0.881258 13 1 0 3.703274 0.288241 -1.368642 14 1 0 -0.016121 2.958966 -0.010331 15 8 0 -1.775964 -1.372699 -1.138764 16 8 0 -1.725835 1.141702 -0.429257 17 16 0 -2.024290 -0.270093 -0.269443 18 1 0 -0.845049 2.051493 1.320437 19 1 0 -1.203571 0.138990 2.105262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354023 0.000000 3 C 2.457492 1.460588 0.000000 4 C 2.849571 2.498113 1.460339 0.000000 5 C 2.429964 2.823598 2.503957 1.459662 0.000000 6 C 1.448639 2.437529 2.861509 2.457281 1.353577 7 H 4.045034 2.698956 2.146836 3.463893 4.642973 8 H 1.090113 2.136622 3.457651 3.938751 3.392272 9 H 2.134530 1.089601 2.183456 3.472313 3.913098 10 C 3.696417 2.460972 1.374277 2.474597 3.772746 11 C 4.214427 3.761367 2.462899 1.368438 2.455793 12 H 3.433318 3.913804 3.476404 2.182397 1.090372 13 H 2.180870 3.397222 3.948297 3.457249 2.138019 14 H 4.862361 4.633588 3.452447 2.150876 2.710763 15 O 4.436308 3.663751 3.252384 3.822051 4.588604 16 O 4.868007 4.196854 3.002736 2.657435 3.703884 17 S 4.667759 3.762440 2.811160 3.169532 4.262507 18 H 4.923976 4.218368 2.778834 2.169929 3.457916 19 H 4.604381 3.445833 2.162517 2.791030 4.228970 6 7 8 9 10 6 C 0.000000 7 H 4.870241 0.000000 8 H 2.180182 4.762398 0.000000 9 H 3.438156 2.443803 2.491030 0.000000 10 C 4.230051 1.082706 4.593140 2.664180 0.000000 11 C 3.692105 3.967092 5.303147 4.634394 2.885825 12 H 2.134665 5.589018 4.305261 5.003205 4.643469 13 H 1.087818 5.929581 2.463593 4.306866 5.315911 14 H 4.053602 5.028644 5.925136 5.577788 3.951752 15 O 4.860238 3.172363 5.116607 3.823514 3.032187 16 O 4.662048 3.705820 5.871401 4.822337 2.870542 17 S 4.886765 2.796391 5.551289 4.091754 2.326093 18 H 4.614376 3.713293 6.007230 4.921869 2.682038 19 H 4.932111 1.801031 5.557820 3.705842 1.083724 11 12 13 14 15 11 C 0.000000 12 H 2.658863 0.000000 13 H 4.590120 2.495498 0.000000 14 H 1.083279 2.462329 4.776158 0.000000 15 O 4.155824 5.302945 5.730063 4.809754 0.000000 16 O 2.103143 4.039728 5.575488 2.530034 2.613068 17 S 3.116001 4.880644 5.858752 3.811392 1.425876 18 H 1.084534 3.720822 5.570229 1.811511 4.317332 19 H 2.694847 4.934231 6.013936 3.719951 3.624437 16 17 18 19 16 O 0.000000 17 S 1.451820 0.000000 18 H 2.159845 3.050916 0.000000 19 H 2.775244 2.545615 2.098131 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 2.515745 -1.171016 -0.231024 2 6 0 1.427959 -1.401937 0.541488 3 6 0 0.489743 -0.335165 0.880702 4 6 0 0.762820 0.998556 0.352301 5 6 0 1.935998 1.173583 -0.498367 6 6 0 2.778756 0.148952 -0.766808 7 1 0 -0.909892 -1.626991 1.871211 8 1 0 3.219796 -1.966303 -0.476335 9 1 0 1.215009 -2.393821 0.939041 10 6 0 -0.678290 -0.620516 1.546217 11 6 0 -0.129171 2.021941 0.524514 12 1 0 2.110120 2.171736 -0.901211 13 1 0 3.661819 0.279066 -1.388595 14 1 0 -0.057701 2.949618 -0.030283 15 8 0 -1.817342 -1.382129 -1.158717 16 8 0 -1.767330 1.132275 -0.449210 17 16 0 -2.065720 -0.279535 -0.289396 18 1 0 -0.886587 2.042106 1.300484 19 1 0 -1.245020 0.129587 2.085309 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575433 0.8106562 0.6887963 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.754068947769 -2.212900447597 -0.436572160008 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 2.698451887412 -2.649276543242 1.023264465406 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.925480612144 -0.633369725284 1.664284958625 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 1.441521555317 1.886997556605 0.665751610350 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 3.658505216514 2.217750327852 -0.941776761869 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 5.251087806382 0.281478102632 -1.449057215836 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 -1.719447106110 -3.074566500981 3.536077259250 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 6.084532038091 -3.715775059173 -0.900142734732 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.296033713700 -4.523666081741 1.774530044555 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 -1.281782507483 -1.172605374427 2.921926395930 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.244098065663 3.820914329883 0.991188162923 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 3.987548738362 4.103986103217 -1.703041428901 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 6.919834475914 0.527359216195 -2.624063603675 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 -0.109038929979 5.573970848259 -0.057227471264 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 -3.434278997563 -2.611844632539 -2.189657033312 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 -3.339770235034 2.139689239628 -0.848884407614 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 -3.903645483180 -0.528243762703 -0.546879959933 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 -1.675406622834 3.859021210156 2.457558855843 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -2.352747429824 0.244884252061 3.940663232131 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0570434910 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 2\endo\ts_pm6_endo_final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824868659E-02 A.U. after 2 cycles NFock= 1 Conv=0.64D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.61D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.30D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01589 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56408 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02268 0.03184 0.04511 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01589 -0.98976 1 1 C 1S 0.01743 0.28022 -0.16931 0.37493 -0.15797 2 1PX -0.00948 -0.07615 0.03871 -0.01536 0.08770 3 1PY 0.00541 0.07248 -0.03900 0.06648 0.07889 4 1PZ 0.00375 0.03007 -0.01484 -0.00704 -0.07869 5 2 C 1S 0.03676 0.30301 -0.16227 0.15001 -0.36708 6 1PX -0.01453 0.00725 -0.01903 0.15423 0.04003 7 1PY 0.01569 0.10460 -0.04555 -0.00652 -0.01963 8 1PZ 0.00064 -0.03301 0.02463 -0.09603 -0.01961 9 3 C 1S 0.09718 0.38047 -0.12675 -0.27200 -0.30998 10 1PX -0.03423 0.03687 -0.04712 0.15042 0.04023 11 1PY 0.00677 0.03569 0.01150 -0.08263 0.18562 12 1PZ -0.00916 -0.04392 0.02568 -0.06011 -0.06059 13 4 C 1S 0.06812 0.38382 -0.10968 -0.27895 0.29206 14 1PX -0.02352 0.01064 -0.04868 0.16611 0.03752 15 1PY -0.01770 -0.05940 0.03622 -0.04588 0.19155 16 1PZ 0.00482 -0.00585 0.01387 -0.08307 -0.08856 17 5 C 1S 0.02352 0.30727 -0.15143 0.14485 0.38241 18 1PX -0.01036 -0.03228 -0.00478 0.13182 -0.03104 19 1PY -0.00766 -0.09034 0.05327 -0.10976 0.01348 20 1PZ 0.00673 0.04647 -0.01384 -0.05437 0.01745 21 6 C 1S 0.01503 0.27697 -0.16398 0.36625 0.17676 22 1PX -0.00850 -0.09261 0.04629 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-0.15400 -0.22695 0.06318 -0.09168 24 1PZ 0.03407 -0.03765 0.02128 -0.05287 0.07414 25 7 H 1S -0.14841 0.15593 -0.17932 -0.06040 0.15028 26 8 H 1S 0.15052 0.18170 0.05570 -0.11078 0.16355 27 9 H 1S 0.11608 -0.07447 -0.25268 0.02461 -0.06669 28 10 C 1S -0.33201 0.31791 -0.16511 -0.09025 0.23976 29 1PX -0.02961 -0.09549 0.07814 0.16667 -0.10620 30 1PY 0.00326 0.02339 0.14301 -0.01678 0.00501 31 1PZ 0.01045 0.05887 -0.08027 -0.02335 0.13808 32 11 C 1S 0.36729 0.27447 -0.15001 0.12080 -0.20913 33 1PX 0.01728 -0.09132 0.02566 -0.14432 0.10424 34 1PY -0.00273 0.05760 -0.17512 0.07432 -0.11821 35 1PZ -0.00293 0.05001 0.04926 0.02347 -0.07158 36 12 H 1S -0.12567 -0.06556 -0.24986 -0.04250 0.05754 37 13 H 1S -0.12726 0.19353 0.05821 0.12449 -0.15393 38 14 H 1S 0.16776 0.13580 -0.17390 0.08564 -0.13452 39 15 O 1S 0.06566 -0.01846 -0.00126 0.40035 0.31362 40 1PX -0.00669 0.00849 0.00029 0.03160 0.03585 41 1PY 0.00565 -0.00714 0.00758 -0.14195 -0.15213 42 1PZ -0.01140 0.02218 -0.01048 -0.13650 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0.05411 0.03581 44 1PX -0.12505 0.02936 -0.23421 -0.11535 0.12700 45 1PY -0.12755 0.06868 0.09122 0.10288 0.05867 46 1PZ 0.40022 -0.05097 0.28502 0.05743 0.02347 47 17 S 1S 0.07594 -0.00171 0.08343 0.05275 -0.02533 48 1PX -0.04421 -0.00839 -0.24947 -0.12797 0.11597 49 1PY 0.07933 -0.05552 -0.06340 -0.05516 -0.05338 50 1PZ 0.34093 -0.00660 0.24294 0.13841 -0.02362 51 1D 0 -0.04884 0.00614 -0.04653 -0.01239 0.00822 52 1D+1 0.01744 -0.00050 0.03383 0.02078 -0.01473 53 1D-1 0.01012 0.00270 0.02946 0.00884 0.02579 54 1D+2 -0.04062 0.00252 -0.05454 -0.01551 0.00855 55 1D-2 0.00598 -0.00170 -0.00103 -0.00290 -0.00701 56 18 H 1S 0.12416 -0.11248 -0.01227 -0.27503 0.09300 57 19 H 1S 0.07348 0.09709 -0.20736 0.17904 0.18919 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 1 1 C 1S -0.00163 0.03048 0.00689 0.01486 0.00819 2 1PX 0.11073 0.28659 -0.07798 0.02814 0.05027 3 1PY -0.03931 -0.07558 -0.01353 0.31416 0.07634 4 1PZ 0.32503 -0.08954 -0.24440 -0.01781 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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 0.826679 Mulliken charges: 1 1 C -0.058312 2 C -0.243009 3 C 0.191566 4 C -0.141842 5 C -0.079306 6 C -0.209037 7 H 0.173589 8 H 0.142548 9 H 0.161784 10 C -0.529615 11 C -0.101574 12 H 0.143520 13 H 0.153602 14 H 0.147419 15 O -0.621877 16 O -0.645442 17 S 1.191521 18 H 0.151144 19 H 0.173321 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084237 2 C -0.081225 3 C 0.191566 4 C -0.141842 5 C 0.064214 6 C -0.055436 10 C -0.182705 11 C 0.196989 15 O -0.621877 16 O -0.645442 17 S 1.191521 APT charges: 1 1 C 0.092157 2 C -0.377270 3 C 0.421806 4 C -0.389201 5 C 0.002231 6 C -0.388793 7 H 0.226178 8 H 0.172868 9 H 0.181021 10 C -0.820354 11 C 0.035217 12 H 0.161269 13 H 0.194628 14 H 0.187682 15 O -0.584845 16 O -0.518860 17 S 1.084188 18 H 0.133666 19 H 0.186403 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265024 2 C -0.196249 3 C 0.421806 4 C -0.389201 5 C 0.163500 6 C -0.194165 10 C -0.407773 11 C 0.356564 15 O -0.584845 16 O -0.518860 17 S 1.084188 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4336 Y= 1.3976 Z= 2.4954 Tot= 2.8928 N-N= 3.410570434910D+02 E-N=-6.106944996860D+02 KE=-3.438837866813D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166873 -0.910226 2 O -1.097427 -1.073353 3 O -1.081542 -0.901446 4 O -1.015892 -1.014815 5 O -0.989763 -1.004420 6 O -0.902931 -0.910537 7 O -0.846316 -0.860947 8 O -0.773029 -0.778207 9 O -0.746388 -0.663229 10 O -0.713355 -0.678529 11 O -0.633001 -0.623530 12 O -0.610602 -0.581177 13 O -0.591269 -0.608804 14 O -0.564075 -0.456991 15 O -0.542226 -0.411836 16 O -0.534581 -0.438557 17 O -0.527143 -0.524043 18 O -0.517154 -0.439377 19 O -0.510289 -0.510933 20 O -0.496218 -0.483941 21 O -0.478664 -0.444158 22 O -0.454120 -0.442674 23 O -0.439597 -0.332733 24 O -0.433485 -0.429620 25 O -0.424430 -0.287700 26 O -0.399854 -0.381556 27 O -0.378285 -0.372106 28 O -0.341879 -0.293078 29 O -0.310624 -0.335666 30 V -0.035470 -0.293182 31 V -0.008139 -0.172456 32 V 0.022679 -0.138719 33 V 0.031843 -0.272289 34 V 0.045115 -0.197368 35 V 0.093211 -0.224256 36 V 0.104188 -0.046688 37 V 0.140925 -0.216701 38 V 0.143112 -0.210924 39 V 0.158657 -0.229719 40 V 0.169283 -0.198194 41 V 0.181693 -0.213872 42 V 0.187318 -0.207644 43 V 0.193706 -0.211953 44 V 0.206816 -0.223421 45 V 0.208174 -0.236788 46 V 0.212835 -0.253306 47 V 0.214352 -0.248304 48 V 0.214711 -0.242304 49 V 0.223195 -0.221086 50 V 0.224977 -0.220811 51 V 0.226758 -0.233530 52 V 0.233133 -0.242247 53 V 0.284567 -0.064566 54 V 0.294007 -0.120914 55 V 0.300047 -0.096017 56 V 0.305196 -0.103162 57 V 0.335976 -0.038823 Total kinetic energy from orbitals=-3.438837866813D+01 Exact polarizability: 132.262 -0.516 127.167 -18.909 -2.754 59.986 Approx polarizability: 99.470 -5.277 124.269 -19.030 1.577 50.901 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -333.3228 -1.1238 -0.4505 -0.0124 0.8619 1.0805 Low frequencies --- 2.2957 63.4838 84.1044 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2563944 16.0833551 44.7188272 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -333.3228 63.4837 84.1043 Red. masses -- 7.0636 7.4382 5.2908 Frc consts -- 0.4624 0.0177 0.0220 IR Inten -- 32.7135 1.6165 0.0348 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.12 0.06 0.00 0.22 0.04 0.20 2 6 0.01 -0.02 -0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 3 6 0.00 0.00 0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 4 6 0.03 0.07 0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 5 6 0.05 0.01 -0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 6 6 0.00 0.00 -0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 7 1 0.15 0.02 0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 8 1 0.00 -0.01 -0.02 0.13 0.07 -0.01 0.34 0.10 0.38 9 1 0.00 -0.02 -0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 10 6 0.22 0.01 0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 11 6 0.32 0.17 0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 12 1 0.05 0.00 -0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 13 1 0.00 -0.04 -0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 14 1 0.44 0.26 0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 15 8 -0.03 -0.05 -0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.16 16 8 -0.30 -0.10 -0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 17 16 -0.09 -0.01 -0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 18 1 -0.05 0.00 -0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 19 1 -0.03 0.04 -0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 4 5 6 A A A Frequencies -- 115.1199 176.7488 223.9862 Red. masses -- 6.5587 8.9317 4.8663 Frc consts -- 0.0512 0.1644 0.1438 IR Inten -- 2.6423 1.3661 19.2378 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.02 -0.14 -0.03 -0.08 -0.02 -0.03 -0.09 2 6 0.10 0.03 0.15 -0.06 0.08 0.07 0.04 -0.06 -0.03 3 6 0.03 -0.02 0.13 0.03 0.15 0.10 0.07 -0.05 0.12 4 6 -0.03 -0.01 0.13 0.08 0.11 0.06 -0.07 -0.07 -0.01 5 6 -0.16 0.01 -0.05 0.11 0.05 0.09 -0.02 -0.01 0.08 6 6 -0.19 0.02 -0.17 -0.03 -0.04 -0.02 0.02 0.03 0.06 7 1 0.02 -0.10 0.00 0.04 0.19 0.19 0.21 -0.01 0.37 8 1 0.01 0.08 -0.03 -0.27 -0.11 -0.19 -0.08 -0.03 -0.24 9 1 0.25 0.06 0.29 -0.09 0.10 0.12 0.03 -0.08 -0.09 10 6 0.02 -0.08 0.06 0.01 0.16 0.08 0.20 -0.03 0.31 11 6 -0.04 -0.03 0.19 0.03 0.11 -0.09 -0.20 -0.15 -0.20 12 1 -0.25 0.00 -0.11 0.24 0.07 0.18 0.00 0.03 0.17 13 1 -0.32 0.01 -0.36 -0.04 -0.10 -0.05 0.08 0.10 0.16 14 1 -0.06 0.00 0.23 0.01 0.03 -0.21 -0.27 -0.22 -0.34 15 8 -0.21 -0.10 0.04 -0.31 0.05 -0.38 -0.01 0.11 -0.06 16 8 0.28 0.01 -0.18 0.10 -0.16 0.18 -0.05 0.06 -0.11 17 16 0.08 0.07 -0.10 0.10 -0.18 0.03 0.02 0.06 -0.01 18 1 -0.02 -0.08 0.20 0.03 0.19 -0.09 -0.15 -0.06 -0.15 19 1 -0.08 -0.12 0.01 -0.01 0.20 0.00 0.14 -0.01 0.19 7 8 9 A A A Frequencies -- 242.6828 295.2084 304.6752 Red. masses -- 3.9083 14.1903 9.0998 Frc consts -- 0.1356 0.7286 0.4977 IR Inten -- 0.1970 60.1065 71.1797 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.12 -0.04 -0.06 -0.06 0.01 0.03 -0.02 2 6 0.15 0.05 0.16 0.02 0.00 0.04 -0.01 0.01 -0.05 3 6 0.09 0.02 0.09 0.04 0.04 0.02 0.04 0.02 0.04 4 6 0.10 0.02 0.11 -0.01 0.01 -0.04 0.06 -0.02 -0.03 5 6 0.14 0.04 0.16 0.05 -0.01 0.05 0.01 0.01 -0.07 6 6 -0.04 -0.04 -0.13 0.02 -0.04 0.03 0.07 0.04 0.02 7 1 -0.05 -0.07 -0.24 0.01 0.00 -0.07 0.02 0.27 0.36 8 1 -0.12 -0.07 -0.25 -0.12 -0.09 -0.15 -0.03 0.01 -0.07 9 1 0.28 0.10 0.37 0.02 0.03 0.10 -0.06 -0.02 -0.14 10 6 -0.04 -0.04 -0.13 0.03 0.01 -0.03 0.08 0.18 0.16 11 6 -0.02 -0.04 -0.09 -0.09 -0.02 -0.09 -0.04 -0.09 0.04 12 1 0.27 0.09 0.36 0.15 0.01 0.15 -0.04 0.00 -0.11 13 1 -0.14 -0.07 -0.27 0.07 -0.02 0.11 0.12 0.04 0.09 14 1 -0.04 -0.09 -0.18 -0.20 -0.09 -0.21 -0.22 -0.11 -0.02 15 8 0.06 0.01 0.03 -0.15 -0.34 0.22 0.12 -0.06 0.02 16 8 -0.08 0.01 -0.03 -0.27 0.22 0.48 0.34 -0.09 0.25 17 16 -0.12 0.01 -0.01 0.21 0.09 -0.32 -0.31 -0.01 -0.18 18 1 -0.07 -0.01 -0.14 0.09 0.07 0.09 0.18 -0.11 0.26 19 1 -0.07 -0.08 -0.11 -0.10 0.00 -0.15 0.05 0.33 -0.09 10 11 12 A A A Frequencies -- 348.7702 420.3219 434.7254 Red. masses -- 2.7513 2.6372 2.5786 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2438 2.7052 9.3472 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 -0.07 -0.10 -0.03 0.09 -0.01 0.15 2 6 0.03 -0.03 0.01 -0.03 0.06 0.06 -0.10 -0.02 -0.13 3 6 0.06 -0.01 -0.04 0.06 0.15 -0.01 0.03 0.07 -0.03 4 6 0.05 -0.01 -0.03 -0.01 0.13 -0.09 0.09 0.11 0.12 5 6 0.05 0.01 -0.01 0.03 -0.02 -0.09 0.06 0.01 0.05 6 6 0.02 -0.02 -0.01 0.04 -0.07 0.10 -0.08 -0.08 -0.10 7 1 -0.17 0.34 0.15 0.32 -0.22 -0.22 0.11 -0.07 -0.12 8 1 0.02 -0.02 -0.02 -0.22 -0.19 -0.15 0.26 0.05 0.46 9 1 0.03 -0.01 0.04 -0.12 0.10 0.12 -0.26 -0.04 -0.27 10 6 -0.02 0.24 -0.05 0.11 -0.11 -0.05 0.08 -0.02 0.02 11 6 -0.10 -0.17 0.16 -0.11 0.02 0.09 -0.10 -0.02 -0.02 12 1 0.06 0.01 0.01 0.10 -0.07 -0.17 0.07 -0.03 -0.02 13 1 0.02 -0.04 -0.02 0.16 -0.09 0.26 -0.29 -0.19 -0.41 14 1 -0.29 -0.05 0.34 -0.32 0.10 0.21 -0.21 -0.04 -0.08 15 8 -0.03 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 16 8 -0.09 0.02 -0.07 0.02 -0.01 -0.03 -0.01 0.01 0.01 17 16 0.03 -0.01 0.02 -0.02 0.00 0.01 -0.01 0.00 -0.01 18 1 -0.04 -0.44 0.24 -0.01 -0.21 0.20 -0.11 -0.07 -0.03 19 1 0.12 0.43 -0.14 -0.06 -0.33 0.07 0.09 -0.11 0.14 13 14 15 A A A Frequencies -- 448.0366 490.0865 558.0255 Red. masses -- 2.8204 4.8928 6.7870 Frc consts -- 0.3336 0.6924 1.2452 IR Inten -- 6.1087 0.6689 1.6882 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 -0.18 -0.05 0.24 -0.08 -0.14 2 6 -0.02 -0.01 -0.06 0.13 -0.16 -0.02 0.11 0.30 -0.15 3 6 0.12 0.03 0.21 0.16 -0.04 -0.11 -0.14 0.07 0.05 4 6 0.11 0.01 0.19 -0.15 0.10 0.08 -0.15 0.04 0.07 5 6 -0.09 -0.05 -0.12 -0.17 -0.04 0.10 -0.02 -0.34 0.11 6 6 0.07 0.04 0.07 -0.16 -0.05 0.14 0.22 -0.12 -0.12 7 1 -0.17 0.00 -0.23 -0.02 0.21 0.01 -0.11 0.03 0.13 8 1 -0.13 -0.04 -0.23 0.16 -0.07 -0.18 0.10 -0.23 0.00 9 1 -0.19 -0.09 -0.37 0.05 -0.11 0.03 0.13 0.30 -0.09 10 6 -0.06 0.03 -0.07 0.13 0.12 -0.13 -0.14 0.03 0.10 11 6 0.03 -0.02 -0.02 -0.07 0.21 0.00 -0.12 0.10 0.07 12 1 -0.36 -0.14 -0.46 -0.10 -0.08 0.02 -0.01 -0.31 0.13 13 1 0.09 0.07 0.10 -0.16 0.12 0.15 0.17 0.14 -0.13 14 1 -0.07 -0.16 -0.26 0.12 0.15 -0.09 -0.07 0.11 0.10 15 8 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 16 8 -0.06 0.01 -0.03 0.03 -0.01 0.01 0.00 0.00 -0.01 17 16 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 18 1 0.08 0.11 0.02 -0.14 0.40 -0.09 -0.13 0.12 0.07 19 1 -0.04 0.01 -0.02 0.27 0.30 -0.23 -0.14 0.03 0.10 16 17 18 A A A Frequencies -- 702.8395 711.0898 747.7843 Red. masses -- 1.1918 2.2635 1.1285 Frc consts -- 0.3469 0.6744 0.3718 IR Inten -- 23.5944 0.2269 5.8784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.04 0.01 0.05 0.00 0.00 0.01 2 6 0.01 0.01 0.02 0.00 -0.01 -0.01 0.01 0.00 0.01 3 6 -0.02 -0.01 -0.04 0.12 0.04 0.20 -0.03 -0.01 -0.05 4 6 0.03 0.02 0.05 -0.12 -0.05 -0.17 0.03 0.02 0.04 5 6 0.01 0.00 -0.01 0.02 0.01 0.03 0.01 0.01 0.01 6 6 0.03 0.01 0.02 -0.02 -0.01 -0.04 0.01 0.00 0.01 7 1 0.06 0.02 0.11 0.10 0.02 0.10 0.35 0.08 0.59 8 1 -0.10 -0.04 -0.13 -0.04 -0.01 -0.08 -0.06 -0.03 -0.09 9 1 -0.01 0.00 0.00 -0.32 -0.15 -0.53 -0.05 -0.02 -0.07 10 6 0.00 -0.01 0.00 -0.02 -0.01 -0.06 -0.01 -0.05 -0.03 11 6 -0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 0.01 12 1 -0.17 -0.08 -0.27 0.13 0.06 0.22 -0.06 -0.03 -0.11 13 1 -0.05 -0.04 -0.10 -0.12 -0.04 -0.18 -0.06 -0.03 -0.10 14 1 0.36 0.21 0.41 0.17 0.17 0.29 -0.15 -0.09 -0.18 15 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 16 8 0.02 0.00 0.03 0.01 -0.01 0.01 -0.01 0.01 -0.01 17 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 18 1 -0.46 -0.23 -0.45 -0.09 -0.10 -0.08 0.12 0.07 0.12 19 1 -0.03 0.01 -0.06 -0.28 -0.02 -0.30 -0.35 0.04 -0.49 19 20 21 A A A Frequencies -- 812.5998 821.9227 854.0117 Red. masses -- 1.2638 5.8124 2.9235 Frc consts -- 0.4917 2.3135 1.2563 IR Inten -- 41.5316 3.1827 32.5549 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.22 0.26 0.08 -0.03 0.03 0.01 2 6 0.03 0.01 0.05 -0.10 -0.17 0.12 -0.05 0.16 0.00 3 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 0.06 0.10 -0.07 4 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 0.01 -0.14 0.01 5 6 0.04 0.02 0.05 0.02 -0.23 0.06 -0.10 -0.08 0.08 6 6 0.03 0.01 0.05 0.28 0.04 -0.20 -0.06 -0.01 0.03 7 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 0.55 -0.02 0.03 8 1 -0.27 -0.12 -0.43 -0.28 0.16 0.11 -0.10 -0.05 0.08 9 1 -0.13 -0.05 -0.20 0.01 -0.23 -0.01 -0.17 0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 -0.09 0.10 0.07 -0.07 11 6 0.01 0.02 0.01 -0.11 0.11 0.05 0.07 -0.13 0.01 12 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 -0.15 -0.03 0.18 13 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 -0.06 0.13 0.06 14 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 0.52 -0.14 0.02 15 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.08 -0.05 16 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.12 -0.02 17 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 18 1 0.16 0.05 0.15 -0.13 0.29 0.03 0.12 0.15 0.03 19 1 0.20 0.00 0.24 0.30 0.15 -0.12 0.11 -0.12 0.17 22 23 24 A A A Frequencies -- 894.1001 898.2739 948.7461 Red. masses -- 2.8584 1.9838 1.5131 Frc consts -- 1.3463 0.9431 0.8024 IR Inten -- 59.0493 44.4504 4.0259 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.02 -0.03 -0.02 -0.07 0.04 -0.02 0.02 2 6 0.07 -0.05 0.08 -0.04 -0.08 -0.08 0.01 -0.08 -0.02 3 6 -0.03 -0.04 -0.01 0.04 0.01 0.09 -0.02 0.02 0.00 4 6 0.04 0.06 0.05 -0.03 0.00 -0.05 -0.02 -0.01 0.00 5 6 0.02 0.05 -0.11 0.06 0.03 0.05 0.03 0.04 -0.08 6 6 -0.02 -0.02 -0.07 0.05 0.02 0.05 0.05 0.02 0.00 7 1 -0.03 0.02 0.30 0.09 -0.01 0.10 0.28 -0.07 -0.16 8 1 -0.03 -0.02 -0.17 0.26 0.12 0.30 -0.03 -0.02 -0.17 9 1 -0.19 -0.19 -0.42 0.35 0.06 0.46 0.10 -0.04 0.11 10 6 -0.07 -0.05 0.05 -0.04 0.00 0.01 -0.04 0.09 0.02 11 6 -0.05 0.06 0.00 -0.01 0.05 -0.01 -0.07 -0.04 0.09 12 1 0.31 0.12 0.20 -0.23 -0.10 -0.41 0.16 0.09 0.12 13 1 0.26 0.01 0.33 -0.15 -0.08 -0.25 -0.04 -0.12 -0.15 14 1 0.08 0.15 0.15 0.01 0.14 0.15 0.32 -0.21 -0.22 15 8 0.02 -0.13 -0.09 0.01 -0.08 -0.05 0.00 0.00 0.00 16 8 0.01 0.20 -0.02 0.01 0.12 -0.02 0.00 -0.01 0.00 17 16 -0.04 -0.04 0.03 -0.02 -0.03 0.02 0.00 0.00 0.00 18 1 -0.01 0.10 0.04 0.10 0.00 0.11 -0.22 0.48 -0.12 19 1 0.20 0.02 0.25 -0.10 -0.07 0.04 -0.34 -0.27 0.13 25 26 27 A A A Frequencies -- 958.9934 962.0425 985.2742 Red. masses -- 1.5531 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9139 2.9385 2.9915 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.04 0.04 0.05 -0.08 -0.03 -0.13 2 6 -0.05 0.09 -0.06 -0.03 -0.05 -0.06 0.06 0.01 0.09 3 6 0.03 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 -0.02 0.00 0.00 0.04 0.02 0.03 0.01 0.01 0.02 5 6 0.00 0.03 -0.08 -0.10 -0.07 -0.06 -0.05 -0.02 -0.06 6 6 0.02 -0.01 0.06 0.03 0.02 0.05 0.07 0.03 0.11 7 1 -0.39 0.10 0.21 0.10 -0.02 -0.04 0.07 -0.01 0.02 8 1 -0.13 -0.11 0.03 -0.17 -0.03 -0.33 0.36 0.16 0.51 9 1 0.06 0.16 0.21 0.22 0.03 0.27 -0.21 -0.10 -0.34 10 6 0.03 -0.12 -0.02 0.00 0.02 0.01 -0.01 0.01 0.00 11 6 -0.03 -0.03 0.05 0.04 0.03 -0.07 0.01 0.00 -0.01 12 1 0.23 0.09 0.17 0.25 0.10 0.49 0.16 0.07 0.25 13 1 -0.14 -0.19 -0.22 -0.19 0.03 -0.25 -0.27 -0.09 -0.41 14 1 0.19 -0.11 -0.11 -0.22 0.16 0.17 -0.03 0.01 0.01 15 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 16 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.14 0.24 -0.09 0.10 -0.36 0.03 0.00 -0.05 -0.01 19 1 0.37 0.34 -0.22 -0.13 -0.08 0.00 0.01 -0.04 0.08 28 29 30 A A A Frequencies -- 1037.4745 1054.7805 1106.2019 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8464 1.2946 IR Inten -- 112.3187 6.1913 5.1987 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 2 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 3 6 0.03 0.01 0.04 0.00 0.00 0.01 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.06 0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.11 0.09 7 1 0.39 0.06 0.52 0.08 0.00 0.05 0.05 -0.02 -0.04 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 9 1 0.07 0.00 0.07 0.00 0.00 -0.01 0.50 -0.15 -0.30 10 6 -0.09 -0.01 -0.08 -0.01 0.01 -0.02 0.00 0.02 0.00 11 6 0.00 0.02 0.00 0.09 0.03 0.08 -0.01 -0.01 0.01 12 1 0.02 0.01 0.00 -0.04 -0.02 -0.02 0.46 -0.25 -0.25 13 1 0.01 -0.01 0.01 -0.01 0.04 0.01 -0.03 -0.32 0.11 14 1 0.01 0.03 0.03 -0.43 -0.23 -0.41 0.05 -0.02 -0.02 15 8 -0.01 0.04 0.03 0.01 -0.04 -0.03 0.00 0.00 0.00 16 8 -0.02 -0.07 0.00 0.02 0.04 0.01 0.00 0.00 0.00 17 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 18 1 0.02 0.01 0.03 -0.50 -0.29 -0.47 -0.02 0.05 0.00 19 1 0.46 -0.05 0.56 0.05 -0.01 0.08 -0.05 -0.03 0.00 31 32 33 A A A Frequencies -- 1167.2182 1185.7609 1194.5131 Red. masses -- 1.3588 13.5033 1.0618 Frc consts -- 1.0907 11.1862 0.8926 IR Inten -- 6.2914 185.3366 2.8651 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.06 0.02 0.01 0.01 0.00 -0.02 0.00 0.01 3 6 -0.02 0.08 0.00 0.01 -0.01 -0.01 0.01 -0.04 0.00 4 6 0.05 0.05 -0.06 0.00 -0.05 0.00 0.02 0.03 -0.02 5 6 -0.01 -0.07 0.03 0.00 0.03 -0.01 -0.01 0.01 0.00 6 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 7 1 -0.18 0.03 0.09 -0.01 -0.03 -0.13 0.02 -0.01 -0.01 8 1 0.31 0.38 -0.31 -0.06 -0.08 0.05 -0.34 -0.41 0.34 9 1 -0.28 0.06 0.16 0.05 -0.03 -0.07 0.24 -0.12 -0.12 10 6 -0.01 -0.05 0.01 0.00 0.01 0.03 0.00 0.01 0.00 11 6 0.00 -0.04 0.02 0.04 0.07 0.04 -0.01 0.00 0.01 12 1 0.27 -0.17 -0.14 -0.22 0.11 0.12 0.25 -0.09 -0.15 13 1 -0.13 0.54 -0.07 0.07 -0.31 0.04 -0.14 0.62 -0.08 14 1 0.16 -0.09 -0.07 -0.16 -0.01 -0.11 0.03 -0.01 -0.01 15 8 0.00 0.02 0.01 -0.10 0.45 0.35 0.00 0.01 0.01 16 8 0.00 0.01 0.00 0.06 0.34 -0.05 0.00 0.00 0.00 17 16 0.00 -0.01 -0.01 0.01 -0.40 -0.16 0.00 -0.01 0.00 18 1 -0.02 0.05 -0.02 -0.21 -0.15 -0.18 -0.01 0.04 0.00 19 1 0.05 0.04 -0.02 0.01 -0.01 0.04 -0.03 -0.03 0.02 34 35 36 A A A Frequencies -- 1272.7801 1307.3546 1322.7651 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1703 1.2250 IR Inten -- 1.4725 20.4003 25.6500 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.01 -0.04 0.01 -0.01 0.02 0.00 2 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 -0.01 0.04 0.00 3 6 -0.04 0.10 0.00 -0.04 -0.02 0.03 0.03 -0.06 -0.01 4 6 0.06 0.05 -0.06 -0.03 -0.04 0.03 0.04 -0.03 -0.02 5 6 0.00 -0.03 0.01 0.04 0.02 -0.03 0.03 -0.01 -0.02 6 6 -0.01 -0.02 0.01 0.01 -0.01 -0.01 -0.01 -0.05 0.02 7 1 -0.07 0.00 0.02 0.52 -0.24 -0.34 -0.14 0.08 0.10 8 1 0.05 0.04 -0.04 0.14 0.15 -0.13 0.05 0.10 -0.06 9 1 0.57 -0.27 -0.30 0.07 -0.03 -0.04 -0.08 0.06 0.04 10 6 -0.01 -0.03 0.01 -0.02 0.00 0.01 0.02 0.01 -0.01 11 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 0.02 -0.02 0.00 12 1 -0.54 0.19 0.31 0.08 0.00 -0.05 -0.20 0.07 0.11 13 1 -0.03 0.08 0.00 -0.03 0.19 -0.03 -0.07 0.20 -0.01 14 1 0.10 -0.05 -0.03 -0.18 0.08 0.12 -0.47 0.22 0.32 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 0.08 -0.01 -0.03 0.14 -0.03 -0.12 0.58 -0.16 19 1 0.09 0.11 -0.05 0.30 0.44 -0.26 -0.13 -0.20 0.10 37 38 39 A A A Frequencies -- 1359.2595 1382.5894 1446.7358 Red. masses -- 1.8924 1.9371 6.5343 Frc consts -- 2.0600 2.1817 8.0580 IR Inten -- 5.7056 10.9758 22.7883 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.04 0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 0.08 -0.10 -0.02 0.05 -0.02 -0.03 0.16 -0.18 -0.06 3 6 -0.04 0.09 0.01 0.04 -0.09 0.01 -0.11 0.36 -0.02 4 6 0.08 0.04 -0.07 0.06 0.06 -0.05 -0.23 -0.24 0.22 5 6 -0.09 -0.04 0.07 0.05 -0.03 -0.03 0.20 0.03 -0.15 6 6 -0.03 0.07 0.00 -0.04 -0.13 0.06 -0.06 -0.16 0.08 7 1 0.14 -0.11 -0.10 0.23 -0.15 -0.15 -0.23 0.12 0.10 8 1 -0.25 -0.31 0.25 -0.13 -0.06 0.10 -0.26 -0.20 0.23 9 1 -0.20 0.04 0.12 -0.42 0.20 0.22 -0.05 -0.02 0.04 10 6 -0.06 -0.03 0.04 -0.07 0.00 0.05 0.05 -0.03 -0.03 11 6 0.04 -0.07 0.00 -0.06 0.06 0.02 0.05 0.00 -0.03 12 1 0.13 -0.11 -0.05 -0.46 0.17 0.25 -0.01 0.05 0.00 13 1 0.08 -0.42 0.06 -0.09 0.17 0.01 -0.15 0.39 -0.01 14 1 -0.24 0.08 0.20 0.26 -0.08 -0.18 -0.22 0.05 0.11 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 -0.01 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 0.42 -0.13 0.00 -0.18 0.07 0.02 -0.11 0.01 19 1 0.15 0.24 -0.11 0.04 0.16 -0.09 0.06 0.04 -0.02 40 41 42 A A A Frequencies -- 1575.2724 1650.1210 1661.8727 Red. masses -- 8.4150 9.6650 9.8386 Frc consts -- 12.3032 15.5055 16.0095 IR Inten -- 116.1835 76.1495 9.7606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.06 -0.13 -0.04 0.10 0.31 0.18 -0.25 2 6 0.16 0.00 -0.10 0.06 0.05 -0.06 -0.31 -0.07 0.22 3 6 -0.34 -0.20 0.24 0.43 0.04 -0.24 -0.08 -0.02 0.04 4 6 -0.21 0.38 0.00 -0.35 0.30 0.11 -0.15 0.17 0.03 5 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 -0.24 0.29 0.08 6 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 0.21 -0.40 -0.03 7 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 0.04 0.00 8 1 -0.08 -0.02 0.05 -0.01 0.10 -0.02 0.18 -0.03 -0.11 9 1 -0.21 0.13 0.09 0.11 0.01 -0.06 -0.05 -0.15 0.07 10 6 0.21 0.10 -0.21 -0.32 -0.07 0.20 0.08 0.01 -0.05 11 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 0.14 -0.16 -0.04 12 1 -0.19 0.03 0.11 -0.07 0.03 0.03 -0.03 0.19 -0.05 13 1 -0.07 0.08 0.01 0.00 0.11 -0.04 0.17 -0.10 -0.09 14 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 -0.01 -0.08 0.06 15 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 17 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.21 0.06 0.01 0.18 0.04 -0.10 0.11 0.02 -0.07 19 1 0.16 -0.15 0.15 -0.15 0.15 0.03 0.05 -0.04 -0.02 43 44 45 A A A Frequencies -- 1735.5521 2708.0696 2717.0851 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0523 4.7361 4.7625 IR Inten -- 37.1564 39.7824 50.7706 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.16 0.53 -0.20 8 1 -0.02 -0.26 0.08 0.00 0.00 0.00 -0.01 0.02 0.00 9 1 0.04 -0.18 0.03 0.00 -0.01 0.00 -0.01 -0.06 0.02 10 6 -0.02 -0.01 0.02 0.00 0.00 0.00 0.02 -0.08 -0.02 11 6 0.01 -0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 12 1 -0.10 -0.13 0.10 -0.01 -0.05 0.02 0.00 -0.01 0.00 13 1 -0.08 -0.22 0.12 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.01 0.01 0.53 -0.29 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 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 -0.01 0.02 0.56 -0.06 -0.56 -0.01 0.00 0.01 19 1 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.44 0.52 0.42 46 47 48 A A A Frequencies -- 2744.2735 2747.3614 2756.1439 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8653 53.2140 80.5848 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 2 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 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 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 7 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 8 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 9 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 13 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 14 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 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 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 19 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 49 50 51 A A A Frequencies -- 2761.7823 2765.5179 2775.8918 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7550 4.8365 4.7822 IR Inten -- 212.3367 203.2409 125.2951 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 2 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 0.01 0.00 6 6 0.02 0.00 -0.01 -0.05 0.00 0.03 0.01 0.00 -0.01 7 1 0.02 0.08 -0.03 0.05 0.21 -0.07 0.17 0.70 -0.23 8 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 -0.08 0.09 0.03 9 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 0.03 0.15 -0.06 10 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.02 0.04 11 6 0.03 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 12 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 -0.01 -0.08 0.03 13 1 -0.23 -0.03 0.16 0.59 0.08 -0.41 -0.10 -0.01 0.07 14 1 0.04 0.61 -0.36 0.02 0.24 -0.14 -0.01 -0.15 0.09 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 -0.38 0.01 0.40 -0.15 0.00 0.15 0.09 0.00 -0.10 19 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 0.29 -0.39 -0.27 ------------------- - 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 -- 1088.804832226.272092620.13762 X 0.99947 -0.01443 -0.02902 Y 0.01346 0.99936 -0.03317 Z 0.02948 0.03276 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65754 0.81066 0.68880 1 imaginary frequencies ignored. Zero-point vibrational energy 346558.3 (Joules/Mol) 82.82943 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.34 121.01 165.63 254.30 322.27 (Kelvin) 349.17 424.74 438.36 501.80 604.75 625.47 644.62 705.12 802.87 1011.23 1023.10 1075.89 1169.15 1182.56 1228.73 1286.41 1292.41 1365.03 1379.78 1384.16 1417.59 1492.69 1517.59 1591.58 1679.36 1706.04 1718.64 1831.24 1880.99 1903.16 1955.67 1989.24 2081.53 2266.46 2374.15 2391.06 2497.07 3896.30 3909.27 3948.39 3952.84 3965.47 3973.58 3978.96 3993.88 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095967 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090558 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.188 99.275 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.780 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.793 Vibration 3 0.608 1.937 3.181 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.805 1.927 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.721869D-44 -44.141541 -101.639655 Total V=0 0.373922D+17 16.572781 38.160239 Vib (Bot) 0.934699D-58 -58.029328 -133.617466 Vib (Bot) 1 0.325149D+01 0.512082 1.179113 Vib (Bot) 2 0.244707D+01 0.388647 0.894892 Vib (Bot) 3 0.177714D+01 0.249721 0.575004 Vib (Bot) 4 0.113763D+01 0.056000 0.128945 Vib (Bot) 5 0.881620D+00 -0.054719 -0.125994 Vib (Bot) 6 0.806979D+00 -0.093138 -0.214457 Vib (Bot) 7 0.645939D+00 -0.189809 -0.437051 Vib (Bot) 8 0.622543D+00 -0.205831 -0.473943 Vib (Bot) 9 0.529422D+00 -0.276198 -0.635969 Vib (Bot) 10 0.417647D+00 -0.379191 -0.873119 Vib (Bot) 11 0.399320D+00 -0.398679 -0.917992 Vib (Bot) 12 0.383362D+00 -0.416391 -0.958775 Vib (Bot) 13 0.338294D+00 -0.470705 -1.083839 Vib (Bot) 14 0.279057D+00 -0.554306 -1.276338 Vib (V=0) 0.484166D+03 2.684995 6.182429 Vib (V=0) 1 0.378971D+01 0.578606 1.332289 Vib (V=0) 2 0.299763D+01 0.476778 1.097822 Vib (V=0) 3 0.234614D+01 0.370353 0.852770 Vib (V=0) 4 0.174266D+01 0.241212 0.555411 Vib (V=0) 5 0.151354D+01 0.179993 0.414448 Vib (V=0) 6 0.144932D+01 0.161165 0.371097 Vib (V=0) 7 0.131685D+01 0.119535 0.275239 Vib (V=0) 8 0.129847D+01 0.113433 0.261189 Vib (V=0) 9 0.122821D+01 0.089272 0.205557 Vib (V=0) 10 0.115148D+01 0.061257 0.141050 Vib (V=0) 11 0.113989D+01 0.056862 0.130930 Vib (V=0) 12 0.113005D+01 0.053099 0.122264 Vib (V=0) 13 0.110369D+01 0.042848 0.098660 Vib (V=0) 14 0.107260D+01 0.030439 0.070087 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902137D+06 5.955273 13.712522 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002753 -0.000003444 0.000002462 2 6 0.000004457 -0.000002615 -0.000003932 3 6 -0.000026255 -0.000006878 0.000006247 4 6 -0.000006571 0.000013951 0.000002421 5 6 0.000002658 -0.000001438 -0.000002741 6 6 -0.000000514 0.000004372 -0.000000064 7 1 -0.000001181 0.000002423 -0.000003740 8 1 -0.000000027 0.000000291 0.000000036 9 1 -0.000000057 0.000000241 0.000000305 10 6 0.000013943 0.000008946 0.000002943 11 6 0.000016456 -0.000006250 0.000003842 12 1 -0.000000368 -0.000000107 -0.000000504 13 1 -0.000000121 -0.000000134 -0.000000099 14 1 -0.000002224 -0.000000256 -0.000000350 15 8 -0.000004900 0.000005658 0.000003514 16 8 -0.000011788 -0.000014777 -0.000000982 17 16 0.000017861 0.000003580 -0.000009006 18 1 -0.000000372 -0.000001886 -0.000000592 19 1 0.000001757 -0.000001679 0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026255 RMS 0.000006763 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022676 RMS 0.000006208 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 --- -0.03908 0.00558 0.00702 0.00854 0.01075 Eigenvalues --- 0.01450 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02664 0.02763 0.02888 0.03059 0.03298 Eigenvalues --- 0.03445 0.06438 0.07424 0.08135 0.08681 Eigenvalues --- 0.09753 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13951 0.14789 0.14969 0.16478 Eigenvalues --- 0.19678 0.24028 0.26151 0.26251 0.26429 Eigenvalues --- 0.26930 0.27280 0.27436 0.28033 0.28420 Eigenvalues --- 0.31177 0.40346 0.41841 0.44150 0.46889 Eigenvalues --- 0.49347 0.60778 0.64173 0.67699 0.70872 Eigenvalues --- 0.89935 Eigenvalue 1 is -3.91D-02 should be greater than 0.000000 Eigenvector: R16 D20 D27 D30 D18 1 -0.70903 -0.30539 0.29617 0.25689 -0.23911 R20 R19 A29 R7 D17 1 -0.17493 0.14833 -0.13244 0.12581 0.11686 Angle between quadratic step and forces= 59.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 -0.00002 -0.00002 2.55872 R2 2.73753 0.00001 0.00000 0.00002 0.00002 2.73755 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76011 0.00000 0.00000 0.00003 0.00003 2.76014 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75964 0.00000 0.00000 0.00005 0.00005 2.75969 R7 2.59701 -0.00001 0.00000 -0.00007 -0.00007 2.59694 R8 2.75836 0.00000 0.00000 0.00002 0.00002 2.75838 R9 2.58597 -0.00002 0.00000 -0.00005 -0.00005 2.58593 R10 2.55789 0.00000 0.00000 -0.00001 -0.00001 2.55788 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04601 R14 2.04794 0.00000 0.00000 -0.00001 -0.00001 2.04793 R15 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R16 3.97436 0.00000 0.00000 0.00015 0.00015 3.97452 R17 2.04947 0.00000 0.00000 0.00000 0.00000 2.04947 R18 2.69452 -0.00001 0.00000 -0.00004 -0.00004 2.69448 R19 2.74354 -0.00001 0.00000 -0.00007 -0.00007 2.74347 R20 4.08152 0.00001 0.00000 0.00011 0.00011 4.08162 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12097 A3 2.05359 0.00000 0.00000 -0.00001 -0.00001 2.05358 A4 2.12233 0.00000 0.00000 0.00001 0.00001 2.12234 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 -0.00001 -0.00001 2.04270 A7 2.05205 0.00000 0.00000 -0.00002 -0.00002 2.05204 A8 2.10223 0.00001 0.00000 0.00001 0.00001 2.10224 A9 2.12209 -0.00001 0.00000 0.00001 0.00001 2.12210 A10 2.06086 0.00001 0.00000 0.00000 0.00000 2.06085 A11 2.11248 -0.00002 0.00000 -0.00002 -0.00002 2.11246 A12 2.10315 0.00002 0.00000 0.00002 0.00002 2.10317 A13 2.12378 0.00000 0.00000 0.00000 0.00000 2.12378 A14 2.04141 0.00000 0.00000 -0.00001 -0.00001 2.04140 A15 2.11795 0.00000 0.00000 0.00001 0.00001 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09828 A17 2.05757 0.00000 0.00000 -0.00001 -0.00001 2.05756 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11787 0.00000 0.00000 0.00002 0.00002 2.11789 A20 2.14319 0.00000 0.00000 0.00003 0.00003 2.14322 A21 1.96301 0.00000 0.00000 -0.00001 -0.00001 1.96300 A22 2.13290 0.00001 0.00000 0.00004 0.00004 2.13294 A23 1.70429 -0.00002 0.00000 0.00000 0.00000 1.70430 A24 2.16418 -0.00001 0.00000 -0.00002 -0.00002 2.16417 A25 1.74825 0.00001 0.00000 -0.00007 -0.00007 1.74819 A26 1.97859 0.00000 0.00000 -0.00001 -0.00001 1.97858 A27 2.11821 -0.00001 0.00000 -0.00004 -0.00004 2.11817 A28 1.98698 0.00000 0.00000 0.00003 0.00003 1.98701 A29 2.27713 0.00000 0.00000 0.00009 0.00009 2.27722 D1 -0.01471 0.00000 0.00000 0.00000 0.00000 -0.01471 D2 3.12840 0.00000 0.00000 0.00002 0.00002 3.12842 D3 3.13227 0.00000 0.00000 -0.00001 -0.00001 3.13227 D4 -0.00780 0.00000 0.00000 0.00001 0.00001 -0.00779 D5 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D6 -3.13268 0.00000 0.00000 0.00001 0.00001 -3.13267 D7 3.13794 0.00000 0.00000 0.00001 0.00001 3.13795 D8 0.00372 0.00000 0.00000 0.00001 0.00001 0.00373 D9 0.00307 0.00000 0.00000 0.00000 0.00000 0.00306 D10 3.02148 0.00000 0.00000 0.00001 0.00001 3.02149 D11 -3.13998 0.00000 0.00000 -0.00002 -0.00002 -3.14000 D12 -0.12157 0.00000 0.00000 0.00000 0.00000 -0.12158 D13 0.02039 0.00000 0.00000 0.00001 0.00001 0.02040 D14 3.03850 0.00000 0.00000 -0.00005 -0.00005 3.03845 D15 -2.99653 0.00000 0.00000 -0.00001 -0.00001 -2.99654 D16 0.02158 -0.00001 0.00000 -0.00007 -0.00007 0.02151 D17 0.04717 0.00000 0.00000 -0.00008 -0.00008 0.04709 D18 2.79870 0.00000 0.00000 0.00006 0.00006 2.79876 D19 3.06056 0.00000 0.00000 -0.00006 -0.00006 3.06049 D20 -0.47110 0.00000 0.00000 0.00007 0.00007 -0.47103 D21 -0.03410 0.00000 0.00000 -0.00001 -0.00001 -0.03411 D22 3.11821 0.00000 0.00000 -0.00002 -0.00002 3.11819 D23 -3.05290 0.00000 0.00000 0.00005 0.00005 -3.05285 D24 0.09941 0.00000 0.00000 0.00004 0.00004 0.09945 D25 -2.90597 0.00000 0.00000 0.00005 0.00005 -2.90592 D26 -1.03562 0.00000 0.00000 -0.00002 -0.00002 -1.03564 D27 0.37577 -0.00001 0.00000 -0.00003 -0.00003 0.37574 D28 0.10916 0.00000 0.00000 -0.00001 -0.00001 0.10915 D29 1.97951 0.00000 0.00000 -0.00008 -0.00008 1.97943 D30 -2.89228 -0.00001 0.00000 -0.00009 -0.00009 -2.89238 D31 0.02334 0.00000 0.00000 0.00000 0.00000 0.02335 D32 -3.12592 0.00000 0.00000 0.00000 0.00000 -3.12592 D33 -3.12944 0.00000 0.00000 0.00002 0.00002 -3.12942 D34 0.00449 0.00000 0.00000 0.00001 0.00001 0.00449 D35 0.69738 -0.00001 0.00000 -0.00014 -0.00014 0.69725 D36 2.87520 -0.00001 0.00000 -0.00012 -0.00012 2.87508 D37 -1.78153 0.00000 0.00000 -0.00003 -0.00003 -1.78156 D38 -2.34448 0.00000 0.00000 -0.00003 -0.00003 -2.34451 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000387 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-8.713872D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,16) 2.1031 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0845 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4259 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4518 -DE/DX = 0.0 ! ! R20 R(16,18) 2.1598 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.815 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5222 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6622 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6005 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3607 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0387 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.574 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4489 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5869 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0783 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0363 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5018 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6834 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9639 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3498 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2221 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.89 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8865 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3448 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.7956 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4724 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.2064 -DE/DX = 0.0 ! ! A23 A(4,11,16) 97.6488 -DE/DX = 0.0 ! ! A24 A(4,11,18) 123.9986 -DE/DX = 0.0 ! ! A25 A(14,11,16) 100.1676 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.365 -DE/DX = 0.0 ! ! A27 A(11,16,17) 121.3646 -DE/DX = 0.0 ! ! A28 A(17,16,18) 113.8457 -DE/DX = 0.0 ! ! A29 A(15,17,16) 130.47 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.843 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2441 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4661 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4468 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0884 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4895 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.791 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2131 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1757 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.1179 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9078 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.9656 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1682 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.0932 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.6887 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2363 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 2.7028 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 160.3537 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 175.357 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) -26.9921 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9538 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.6604 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.9182 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.696 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.4999 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -59.3368 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 21.5301 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 6.2543 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 113.4174 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.7157 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3373 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.102 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.3037 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.257 -DE/DX = 0.0 ! ! D35 D(4,11,16,17) 39.957 -DE/DX = 0.0 ! ! D36 D(14,11,16,17) 164.7366 -DE/DX = 0.0 ! ! D37 D(11,16,17,15) -102.0743 -DE/DX = 0.0 ! ! 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M. S. GORDON, OCT. 5, 1984 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 18:15:01 2017.