Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11284. 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 27-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdi ene\Endo-TS-TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 integral=grid=ultrafine pop=full gf print ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.925 0.45 0. C -1.77944 1.59223 -0.3413 C -1.41572 2.90396 0.227 C -0.2012 2.97666 1.04726 C 0.55664 1.8886 1.29848 C 0.17834 0.58969 0.76561 H -1.22186 -0.52068 -0.39735 H 0.06127 3.95745 1.44512 H 1.45961 1.94208 1.90345 H 0.81625 -0.25936 1.01106 C -2.91238 1.40828 -1.07199 H -3.46189 2.22117 -1.53184 H -3.1969 0.43818 -1.45917 C -2.21432 3.98762 0.08913 H -2.03246 4.91791 0.61177 H -3.07478 4.03804 -0.56662 O -4.0827 3.01518 1.0726 S -4.38816 1.64083 0.80631 O -4.2257 0.45478 1.5709 Add virtual bond connecting atoms O17 and C14 Dist= 4.39D+00. Add virtual bond connecting atoms O17 and H16 Dist= 4.12D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4667 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3502 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4751 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.3606 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4674 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.3532 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3496 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0905 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.454 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0882 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.09 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0836 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0826 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0824 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.083 calculate D2E/DX2 analytically ! ! R17 R(14,17) 2.3246 calculate D2E/DX2 analytically ! ! R18 R(16,17) 2.1793 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4329 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4205 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.8316 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.744 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.4241 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.3374 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 120.3148 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 122.1699 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.6135 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 121.8277 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 120.3811 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.931 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 116.5982 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.4707 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.3913 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 121.9933 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.6144 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8524 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 121.6916 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.4558 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 123.2799 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 122.1446 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 112.7791 calculate D2E/DX2 analytically ! ! A22 A(3,14,15) 122.6782 calculate D2E/DX2 analytically ! ! A23 A(3,14,16) 124.6007 calculate D2E/DX2 analytically ! ! A24 A(3,14,17) 95.5222 calculate D2E/DX2 analytically ! ! A25 A(15,14,16) 112.6948 calculate D2E/DX2 analytically ! ! A26 A(15,14,17) 106.8754 calculate D2E/DX2 analytically ! ! A27 A(14,17,18) 119.6014 calculate D2E/DX2 analytically ! ! A28 A(16,17,18) 114.142 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 132.568 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -2.1966 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -177.4549 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 177.9778 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,11) 2.7195 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.7022 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.4881 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.4802 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.3294 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 2.2537 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -172.9175 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) 177.4177 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,14) 2.2466 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,12) -166.3838 calculate D2E/DX2 analytically ! ! D14 D(1,2,11,13) -2.759 calculate D2E/DX2 analytically ! ! D15 D(3,2,11,12) 18.5929 calculate D2E/DX2 analytically ! ! D16 D(3,2,11,13) -177.7823 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -0.9353 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) 179.0017 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,5) 174.3091 calculate D2E/DX2 analytically ! ! D20 D(14,3,4,8) -5.7539 calculate D2E/DX2 analytically ! ! D21 D(2,3,14,15) 171.3255 calculate D2E/DX2 analytically ! ! D22 D(2,3,14,16) -10.6815 calculate D2E/DX2 analytically ! ! D23 D(2,3,14,17) 57.2146 calculate D2E/DX2 analytically ! ! D24 D(4,3,14,15) -3.7143 calculate D2E/DX2 analytically ! ! D25 D(4,3,14,16) 174.2787 calculate D2E/DX2 analytically ! ! D26 D(4,3,14,17) -117.8251 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -0.6015 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,9) 179.7584 calculate D2E/DX2 analytically ! ! D29 D(8,4,5,6) 179.4645 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,9) -0.1756 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.756 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -179.0615 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.5885 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.594 calculate D2E/DX2 analytically ! ! D35 D(3,14,17,18) -39.174 calculate D2E/DX2 analytically ! ! D36 D(15,14,17,18) -165.7704 calculate D2E/DX2 analytically ! ! D37 D(14,17,18,19) 103.6348 calculate D2E/DX2 analytically ! ! D38 D(16,17,18,19) 134.0436 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.925000 0.450000 0.000000 2 6 0 -1.779439 1.592227 -0.341303 3 6 0 -1.415719 2.903962 0.226999 4 6 0 -0.201201 2.976660 1.047261 5 6 0 0.556637 1.888603 1.298480 6 6 0 0.178341 0.589690 0.765608 7 1 0 -1.221861 -0.520679 -0.397351 8 1 0 0.061269 3.957446 1.445120 9 1 0 1.459609 1.942085 1.903447 10 1 0 0.816252 -0.259365 1.011062 11 6 0 -2.912381 1.408277 -1.071994 12 1 0 -3.461894 2.221168 -1.531839 13 1 0 -3.196904 0.438180 -1.459168 14 6 0 -2.214316 3.987622 0.089130 15 1 0 -2.032459 4.917913 0.611768 16 1 0 -3.074775 4.038038 -0.566621 17 8 0 -4.082704 3.015179 1.072600 18 16 0 -4.388156 1.640826 0.806306 19 8 0 -4.225705 0.454784 1.570905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466709 0.000000 3 C 2.512820 1.475096 0.000000 4 C 2.829249 2.517061 1.467368 0.000000 5 C 2.439442 2.869490 2.463577 1.349554 0.000000 6 C 1.350197 2.462364 2.861290 2.433312 1.454041 7 H 1.090061 2.185957 3.486482 3.919188 3.441444 8 H 3.919602 3.489093 2.185209 1.090470 2.132371 9 H 3.396437 3.956353 3.464563 2.135811 1.088212 10 H 2.134808 3.463365 3.950074 3.392400 2.182607 11 C 2.452988 1.360627 2.482831 3.781740 4.228941 12 H 3.452448 2.154901 2.783263 4.225476 4.926448 13 H 2.700159 2.142582 3.477911 4.658359 4.878260 14 C 3.766305 2.472308 1.353176 2.447998 3.680569 15 H 4.643595 3.468797 2.141125 2.704002 4.043725 16 H 4.220973 2.776807 2.160655 3.462451 4.613657 17 O 4.207340 3.054332 2.800039 3.881777 4.779506 18 S 3.749887 2.850399 3.281234 4.401490 4.975400 19 O 3.655464 3.306741 3.962396 4.778148 5.000084 6 7 8 9 10 6 C 0.000000 7 H 2.132126 0.000000 8 H 3.437619 5.009464 0.000000 9 H 2.182956 4.306874 2.495416 0.000000 10 H 1.089987 2.491148 4.305799 2.461024 0.000000 11 C 3.687740 2.652145 4.655826 5.315307 4.585069 12 H 4.603401 3.717867 4.928451 6.008350 5.560748 13 H 4.045352 2.438782 5.606766 5.937342 4.763825 14 C 4.210508 4.641811 2.649133 4.579705 5.298226 15 H 4.862594 5.590499 2.449626 4.766396 5.922736 16 H 4.924298 4.923804 3.726710 5.572692 6.008065 17 O 4.912611 4.779902 4.266046 5.706056 5.892894 18 S 4.686091 4.018248 5.056896 5.957419 5.544233 19 O 4.479099 3.721375 5.537383 5.886038 5.122964 11 12 13 14 15 11 C 0.000000 12 H 1.083611 0.000000 13 H 1.082565 1.804036 0.000000 14 C 2.913507 2.702657 3.995153 0.000000 15 H 3.990847 3.729715 5.070771 1.082434 0.000000 16 H 2.682800 2.093448 3.710868 1.083024 1.802555 17 O 2.924221 2.792662 3.719599 2.324593 2.834831 18 S 2.400000 2.581023 2.828041 3.278319 4.040601 19 O 3.101432 3.651101 3.200008 4.326926 5.064563 16 17 18 19 16 H 0.000000 17 O 2.179267 0.000000 18 S 3.058843 1.432850 0.000000 19 O 4.328206 2.612352 1.420458 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 -1.343261 -1.431022 0.535800 2 6 0 -0.488823 -0.288795 0.877103 3 6 0 -0.852543 1.022940 0.308802 4 6 0 -2.067061 1.095638 -0.511460 5 6 0 -2.824898 0.007580 -0.762679 6 6 0 -2.446603 -1.291332 -0.229808 7 1 0 -1.046400 -2.401701 0.933151 8 1 0 -2.329530 2.076424 -0.909319 9 1 0 -3.727870 0.061062 -1.367647 10 1 0 -3.084514 -2.140387 -0.475262 11 6 0 0.644119 -0.472745 1.607794 12 1 0 1.193633 0.340146 2.067639 13 1 0 0.928643 -1.442843 1.994969 14 6 0 -0.053945 2.106600 0.446670 15 1 0 -0.235803 3.036891 -0.075967 16 1 0 0.806514 2.157016 1.102421 17 8 0 1.814443 1.134157 -0.536800 18 16 0 2.119895 -0.240196 -0.270505 19 8 0 1.957444 -1.426239 -1.035104 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6335154 0.7860134 0.6628465 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.538395992818 -2.704240236628 1.012515896132 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.923741095774 -0.545743327614 1.657484792108 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.611072338798 1.933076128527 0.583550407227 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 -3.906178761004 2.070455176894 -0.966519808732 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 -5.338283713547 0.014325015757 -1.441255220466 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -4.623409069603 -2.440264504219 -0.434274002548 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 -1.977409060434 -4.538557596803 1.763400615938 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 -4.402174364486 3.923872811605 -1.718364773976 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 -7.044654160504 0.115391086107 -2.584477434461 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -5.828886026239 -4.044745074276 -0.898114122674 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 1.217209310644 -0.893358282033 3.038290273030 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 33 - 33 2.255639125784 0.642781929981 3.907272180292 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 34 - 34 1.754880575235 -2.726577371149 3.769944610585 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 C14 Shell 14 SP 6 bf 35 - 38 -0.101941638862 3.980896880314 0.844084681497 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -0.445602204787 5.738892189066 -0.143557664991 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 1.524090730046 4.076169367936 2.083274237199 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 O17 Shell 17 SP 6 bf 41 - 44 3.428799422173 2.143245832110 -1.014404316207 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 S18 Shell 18 SPD 6 bf 45 - 53 4.006021312181 -0.453904513797 -0.511180905074 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 O19 Shell 19 SP 6 bf 54 - 57 3.699032351460 -2.695200360573 -1.956063843320 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 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 338.7532414054 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) = -0.723841809543E-02 A.U. after 21 cycles NFock= 20 Conv=0.52D-08 -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 nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.81D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.87D-06 Max=8.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.77D-06 Max=1.57D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.87D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=9.54D-08 Max=9.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.75D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.61D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17317 -1.09790 -1.08978 -1.01676 -0.99186 Alpha occ. eigenvalues -- -0.90458 -0.84331 -0.77173 -0.74034 -0.71544 Alpha occ. eigenvalues -- -0.63262 -0.61072 -0.59335 -0.55998 -0.54015 Alpha occ. eigenvalues -- -0.53594 -0.52816 -0.52112 -0.50840 -0.49469 Alpha occ. eigenvalues -- -0.48242 -0.45256 -0.43605 -0.43255 -0.42556 Alpha occ. eigenvalues -- -0.40242 -0.38792 -0.34468 -0.31467 Alpha virt. eigenvalues -- -0.03615 -0.00617 0.02239 0.03448 0.04165 Alpha virt. eigenvalues -- 0.09247 0.10748 0.13832 0.14141 0.15419 Alpha virt. eigenvalues -- 0.16712 0.18347 0.19024 0.19562 0.20706 Alpha virt. eigenvalues -- 0.20969 0.21390 0.21717 0.21863 0.22315 Alpha virt. eigenvalues -- 0.22393 0.22544 0.23318 0.29394 0.30320 Alpha virt. eigenvalues -- 0.30859 0.31484 0.34510 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17317 -1.09790 -1.08978 -1.01676 -0.99186 1 1 C 1S 0.02801 -0.23749 -0.25231 0.13690 -0.37104 2 1PX 0.01143 0.01083 0.02232 -0.15839 -0.02785 3 1PY 0.01233 -0.08100 -0.07592 -0.02087 -0.01925 4 1PZ 0.00098 0.02433 0.03130 -0.09930 -0.01541 5 2 C 1S 0.07601 -0.30875 -0.26107 -0.29360 -0.29095 6 1PX 0.02971 0.02267 0.04707 -0.14955 -0.04772 7 1PY 0.00462 -0.02759 -0.00030 -0.08379 0.18676 8 1PZ -0.00591 0.03032 0.03463 -0.06997 -0.06761 9 3 C 1S 0.04855 -0.30910 -0.24719 -0.26765 0.31796 10 1PX 0.01850 -0.00060 0.03518 -0.16183 -0.04188 11 1PY -0.01225 0.04356 0.05148 -0.05119 0.18623 12 1PZ 0.00469 -0.00022 0.00920 -0.08381 -0.08373 13 4 C 1S 0.01534 -0.23947 -0.24284 0.16157 0.37415 14 1PX 0.00767 -0.03291 -0.01742 -0.12266 0.03969 15 1PY -0.00468 0.06718 0.07611 -0.12105 0.02064 16 1PZ 0.00457 -0.03587 -0.02943 -0.05118 0.01974 17 5 C 1S 0.00976 -0.21458 -0.23881 0.37575 0.15712 18 1PX 0.00586 -0.07259 -0.07442 0.04492 0.03744 19 1PY 0.00015 -0.00463 -0.00105 -0.03834 0.14046 20 1PZ 0.00327 -0.04636 -0.04875 0.03844 -0.00742 21 6 C 1S 0.01192 -0.21668 -0.24429 0.37197 -0.17800 22 1PX 0.00678 -0.05514 -0.05705 0.00706 -0.09353 23 1PY 0.00413 -0.06043 -0.06362 0.06963 0.06780 24 1PZ 0.00280 -0.02374 -0.02435 -0.00939 -0.07771 25 7 H 1S 0.01076 -0.07256 -0.07857 0.03054 -0.16887 26 8 H 1S 0.00421 -0.07514 -0.07477 0.04189 0.17414 27 9 H 1S 0.00183 -0.06102 -0.07032 0.14246 0.06246 28 10 H 1S 0.00241 -0.06208 -0.07262 0.14223 -0.07195 29 11 C 1S 0.08034 -0.16156 -0.10741 -0.33584 -0.29376 30 1PX 0.00316 0.06607 0.06251 0.07728 0.08771 31 1PY 0.00958 -0.02948 0.00196 -0.04741 0.03901 32 1PZ -0.03853 0.04700 0.03554 0.05411 0.04452 33 12 H 1S 0.03859 -0.06887 -0.02694 -0.14881 -0.08720 34 13 H 1S 0.02941 -0.04841 -0.04121 -0.11612 -0.13549 35 14 C 1S 0.03131 -0.17244 -0.09618 -0.31676 0.33052 36 1PX 0.00166 0.03503 0.04805 0.03132 -0.09233 37 1PY -0.02049 0.07665 0.04728 0.09123 -0.05081 38 1PZ 0.00080 0.00546 0.00566 -0.01556 -0.03789 39 15 H 1S 0.00747 -0.05655 -0.03267 -0.10693 0.14959 40 16 H 1S 0.02111 -0.07393 -0.02142 -0.14242 0.10056 41 17 O 1S 0.41917 -0.36539 0.47733 0.11336 0.02295 42 1PX 0.03568 -0.01101 0.04618 0.04301 -0.01232 43 1PY -0.24569 0.09558 -0.14620 -0.04478 0.00823 44 1PZ 0.02396 -0.04733 0.03596 -0.02176 0.00003 45 18 S 1S 0.63048 0.02833 0.05003 0.02469 -0.00403 46 1PX -0.10370 0.03648 -0.01111 0.03356 0.01801 47 1PY 0.01239 -0.31804 0.34917 0.05367 -0.00118 48 1PZ -0.18982 -0.09653 0.03739 -0.05607 -0.03900 49 1D 0 -0.03564 0.01358 -0.02166 -0.00771 -0.00183 50 1D+1 0.00841 0.00412 0.00021 0.00474 0.00337 51 1D-1 0.03664 0.04965 -0.04836 -0.00559 0.00541 52 1D+2 -0.09178 -0.00234 -0.01795 -0.01541 -0.00537 53 1D-2 -0.01119 0.02196 -0.02508 -0.00345 -0.00159 54 19 O 1S 0.46035 0.42972 -0.37843 -0.00532 0.04654 55 1PX 0.01474 0.02631 -0.01563 0.00901 0.00778 56 1PY 0.23550 0.11014 -0.07845 0.00943 0.01169 57 1PZ 0.12258 0.08093 -0.07462 -0.01107 -0.00298 6 7 8 9 10 O O O O O Eigenvalues -- -0.90458 -0.84331 -0.77173 -0.74034 -0.71544 1 1 C 1S 0.28666 -0.20007 -0.28900 0.06963 -0.12264 2 1PX -0.15307 -0.12582 -0.02346 0.14342 -0.18417 3 1PY -0.06320 -0.08597 0.19464 0.05765 -0.07886 4 1PZ -0.08728 -0.06844 -0.05678 0.09190 -0.09957 5 2 C 1S -0.12760 -0.18855 0.22136 0.13656 -0.13850 6 1PX -0.15224 0.21418 -0.03979 -0.03700 0.07819 7 1PY 0.01169 0.02934 0.29311 -0.11546 0.14086 8 1PZ -0.10008 0.13021 -0.08984 0.03223 0.05487 9 3 C 1S 0.13267 -0.18078 0.21058 -0.14841 0.15931 10 1PX 0.12417 0.17345 0.11745 0.09017 -0.13163 11 1PY 0.14658 0.16530 -0.25518 -0.02188 0.02259 12 1PZ 0.03303 0.06207 0.14818 0.06079 -0.08199 13 4 C 1S -0.29683 -0.18851 -0.28419 -0.06514 0.11257 14 1PX 0.14681 -0.13099 0.06409 -0.14732 0.17889 15 1PY 0.08636 -0.05131 -0.17261 -0.07228 0.10500 16 1PZ 0.07335 -0.07859 0.08424 -0.08106 0.09730 17 5 C 1S -0.28521 0.28714 0.11213 0.15694 -0.19121 18 1PX -0.01296 -0.11094 -0.04501 -0.06301 0.08352 19 1PY -0.20319 -0.17719 -0.22644 0.06444 -0.07885 20 1PZ 0.03594 -0.03493 0.02214 -0.05472 0.07361 21 6 C 1S 0.28994 0.28766 0.09205 -0.14165 0.19053 22 1PX 0.10436 -0.17474 -0.14939 0.00057 -0.03250 23 1PY -0.13870 0.02967 0.14017 0.09362 -0.13164 24 1PZ 0.10033 -0.12335 -0.12901 -0.01719 0.00901 25 7 H 1S 0.11778 -0.07730 -0.25033 0.04443 -0.06504 26 8 H 1S -0.12342 -0.07431 -0.25038 -0.02918 0.06111 27 9 H 1S -0.13832 0.18836 0.05971 0.12265 -0.15699 28 10 H 1S 0.14299 0.19107 0.04657 -0.10579 0.16052 29 11 C 1S -0.33734 0.30174 -0.16843 -0.08571 0.23611 30 1PX 0.02662 0.09797 -0.09726 -0.15314 0.11390 31 1PY 0.00598 0.03468 0.13631 -0.03075 0.02290 32 1PZ 0.01180 0.05982 -0.09132 -0.02977 0.13773 33 12 H 1S -0.13722 0.20491 -0.07817 -0.10399 0.18093 34 13 H 1S -0.15101 0.14832 -0.18484 -0.05655 0.14809 35 14 C 1S 0.35504 0.28758 -0.15276 0.14597 -0.21154 36 1PX -0.02466 0.08537 -0.00256 0.12411 -0.11098 37 1PY -0.01640 0.05831 -0.17252 0.09209 -0.12262 38 1PZ -0.00589 0.04253 0.05347 0.02665 -0.05041 39 15 H 1S 0.15841 0.14083 -0.17457 0.09900 -0.13910 40 16 H 1S 0.14350 0.19561 -0.06586 0.13789 -0.16129 41 17 O 1S 0.04519 -0.04801 0.00119 0.42263 0.29778 42 1PX -0.01853 -0.03843 -0.00259 -0.06731 -0.02153 43 1PY 0.02131 0.02290 -0.00940 0.24114 0.15652 44 1PZ -0.00007 0.04590 -0.01176 -0.04748 -0.04565 45 18 S 1S -0.03038 0.03292 -0.02901 -0.41994 -0.30221 46 1PX 0.01876 -0.02730 -0.00389 -0.01533 -0.01887 47 1PY 0.00399 -0.02175 0.00959 0.00136 0.00299 48 1PZ -0.04783 0.06902 -0.03088 -0.08183 -0.00399 49 1D 0 -0.00272 0.00481 -0.00155 -0.00451 -0.00001 50 1D+1 0.00415 -0.00445 0.00139 0.00377 -0.00103 51 1D-1 0.00513 0.00456 0.00110 0.00889 -0.00069 52 1D+2 -0.00507 0.00815 -0.00011 -0.01119 -0.00783 53 1D-2 -0.00209 0.00018 -0.00188 -0.00165 0.00014 54 19 O 1S 0.04880 -0.01855 0.02253 0.40869 0.31076 55 1PX 0.00667 -0.00788 0.00006 -0.02370 -0.02417 56 1PY 0.00461 -0.00363 -0.00114 -0.16990 -0.16220 57 1PZ -0.01125 0.02033 -0.01713 -0.13242 -0.09744 11 12 13 14 15 O O O O O Eigenvalues -- -0.63262 -0.61072 -0.59335 -0.55998 -0.54015 1 1 C 1S 0.00315 0.07613 -0.18100 0.00815 -0.01467 2 1PX -0.12645 -0.17854 -0.07833 -0.10812 0.06110 3 1PY 0.21234 -0.21757 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0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-1 0.11597 52 1D+2 0.00000 0.20810 53 1D-2 0.00000 0.00000 0.08528 54 19 O 1S 0.00000 0.00000 0.00000 1.87342 55 1PX 0.00000 0.00000 0.00000 0.00000 1.62713 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.45479 57 1PZ 0.00000 1.65486 Gross orbital populations: 1 1 1 C 1S 1.11313 2 1PX 1.01257 3 1PY 1.05876 4 1PZ 1.04394 5 2 C 1S 1.09256 6 1PX 0.90566 7 1PY 0.93926 8 1PZ 0.90167 9 3 C 1S 1.08827 10 1PX 0.99061 11 1PY 0.97146 12 1PZ 1.02350 13 4 C 1S 1.11140 14 1PX 0.97064 15 1PY 1.04763 16 1PZ 0.97563 17 5 C 1S 1.10666 18 1PX 1.05865 19 1PY 0.98119 20 1PZ 1.04351 21 6 C 1S 1.10868 22 1PX 0.99343 23 1PY 1.01961 24 1PZ 0.95254 25 7 H 1S 0.83898 26 8 H 1S 0.85312 27 9 H 1S 0.84751 28 10 H 1S 0.85567 29 11 C 1S 1.12726 30 1PX 1.08399 31 1PY 1.16902 32 1PZ 1.11376 33 12 H 1S 0.82723 34 13 H 1S 0.82830 35 14 C 1S 1.13285 36 1PX 1.00945 37 1PY 1.04269 38 1PZ 1.00635 39 15 H 1S 0.85000 40 16 H 1S 0.83981 41 17 O 1S 1.87920 42 1PX 1.62327 43 1PY 1.42702 44 1PZ 1.70329 45 18 S 1S 1.88301 46 1PX 0.80244 47 1PY 0.76999 48 1PZ 0.86804 49 1D 0 0.07610 50 1D+1 0.01117 51 1D-1 0.11597 52 1D+2 0.20810 53 1D-2 0.08528 54 19 O 1S 1.87342 55 1PX 1.62713 56 1PY 1.45479 57 1PZ 1.65486 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.228400 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.839147 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.073847 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.105301 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.190012 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.074248 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 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0.838980 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853118 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847507 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.855666 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.494027 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827229 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.828299 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.191334 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.850002 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839811 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.632780 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.820086 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.610206 Mulliken charges: 1 1 C -0.228400 2 C 0.160853 3 C -0.073847 4 C -0.105301 5 C -0.190012 6 C -0.074248 7 H 0.161020 8 H 0.146882 9 H 0.152493 10 H 0.144334 11 C -0.494027 12 H 0.172771 13 H 0.171701 14 C -0.191334 15 H 0.149998 16 H 0.160189 17 O -0.632780 18 S 1.179914 19 O -0.610206 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067379 2 C 0.160853 3 C -0.073847 4 C 0.041582 5 C -0.037519 6 C 0.070085 11 C -0.149555 14 C 0.118853 17 O -0.632780 18 S 1.179914 19 O -0.610206 APT charges: 1 1 C -0.228400 2 C 0.160853 3 C -0.073847 4 C -0.105301 5 C -0.190012 6 C -0.074248 7 H 0.161020 8 H 0.146882 9 H 0.152493 10 H 0.144334 11 C -0.494027 12 H 0.172771 13 H 0.171701 14 C -0.191334 15 H 0.149998 16 H 0.160189 17 O -0.632780 18 S 1.179914 19 O -0.610206 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067379 2 C 0.160853 3 C -0.073847 4 C 0.041582 5 C -0.037519 6 C 0.070085 11 C -0.149555 14 C 0.118853 17 O -0.632780 18 S 1.179914 19 O -0.610206 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5929 Y= 0.9784 Z= 2.2689 Tot= 2.5410 N-N= 3.387532414054D+02 E-N=-6.060660123348D+02 KE=-3.435728539669D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173170 -0.908128 2 O -1.097898 -1.001385 3 O -1.089776 -0.975048 4 O -1.016758 -1.019663 5 O -0.991857 -1.005773 6 O -0.904578 -0.911589 7 O -0.843309 -0.858152 8 O -0.771727 -0.776742 9 O -0.740341 -0.656540 10 O -0.715436 -0.680178 11 O -0.632617 -0.623710 12 O -0.610716 -0.581151 13 O -0.593355 -0.611285 14 O -0.559983 -0.438635 15 O -0.540151 -0.401493 16 O -0.535942 -0.431005 17 O -0.528161 -0.520617 18 O -0.521120 -0.440399 19 O -0.508401 -0.521821 20 O -0.494693 -0.486224 21 O -0.482416 -0.454696 22 O -0.452565 -0.442785 23 O -0.436051 -0.331243 24 O -0.432548 -0.370962 25 O -0.425565 -0.328549 26 O -0.402424 -0.393705 27 O -0.387924 -0.384735 28 O -0.344681 -0.283936 29 O -0.314668 -0.338494 30 V -0.036150 -0.296171 31 V -0.006171 -0.158368 32 V 0.022393 -0.134382 33 V 0.034484 -0.264405 34 V 0.041645 -0.218493 35 V 0.092474 -0.235467 36 V 0.107483 -0.026719 37 V 0.138318 -0.219774 38 V 0.141406 -0.214060 39 V 0.154193 -0.230923 40 V 0.167121 -0.198288 41 V 0.183475 -0.206250 42 V 0.190239 -0.206929 43 V 0.195624 -0.214866 44 V 0.207058 -0.222511 45 V 0.209693 -0.235054 46 V 0.213896 -0.241075 47 V 0.217167 -0.235545 48 V 0.218628 -0.258411 49 V 0.223145 -0.216881 50 V 0.223929 -0.228286 51 V 0.225442 -0.230456 52 V 0.233184 -0.242790 53 V 0.293940 -0.059878 54 V 0.303199 -0.120513 55 V 0.308589 -0.092255 56 V 0.314844 -0.102062 57 V 0.345104 -0.039775 Total kinetic energy from orbitals=-3.435728539669D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 88.061 7.462 125.075 24.263 0.823 45.853 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015406 0.000020076 0.000012315 2 6 0.000043990 -0.000039696 0.000008322 3 6 -0.000007074 0.000005901 0.000004794 4 6 0.000007524 -0.000007680 0.000002782 5 6 0.000011280 0.000036090 0.000014173 6 6 -0.000023919 -0.000045813 -0.000031810 7 1 -0.000006814 -0.000000443 0.000006290 8 1 -0.000010125 0.000004320 0.000005447 9 1 0.000003345 -0.000013049 -0.000011192 10 1 -0.000002009 0.000013926 0.000007951 11 6 0.003237744 -0.000513519 -0.004145777 12 1 -0.000006107 -0.000001687 0.000003909 13 1 -0.000003320 0.000005381 -0.000002330 14 6 0.003594878 0.001849809 -0.001894668 15 1 -0.000017934 0.000010011 -0.000000588 16 1 -0.000002288 0.000017589 0.000000387 17 8 -0.003580032 -0.001843737 0.001906801 18 16 -0.003272394 0.000523066 0.004094518 19 8 0.000017853 -0.000020544 0.000018675 ------------------------------------------------------------------- Cartesian Forces: Max 0.004145777 RMS 0.001294256 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012740947 RMS 0.002731468 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00096 0.00189 0.00392 0.00791 0.00985 Eigenvalues --- 0.01204 0.01790 0.01843 0.02199 0.02263 Eigenvalues --- 0.02339 0.02425 0.02824 0.02924 0.03043 Eigenvalues --- 0.03412 0.05034 0.06802 0.08140 0.08319 Eigenvalues --- 0.09169 0.10381 0.10781 0.10932 0.11139 Eigenvalues --- 0.11257 0.12218 0.14678 0.14822 0.16466 Eigenvalues --- 0.17183 0.22953 0.25877 0.26222 0.26560 Eigenvalues --- 0.26750 0.27392 0.27480 0.27782 0.28005 Eigenvalues --- 0.35486 0.39381 0.40726 0.44300 0.46659 Eigenvalues --- 0.50018 0.60343 0.65354 0.70959 0.71590 Eigenvalues --- 0.83400 Eigenvectors required to have negative eigenvalues: R17 D15 D22 D25 D11 1 0.72996 -0.24951 0.24783 0.18585 0.18457 A26 D13 D26 D2 D4 1 0.17117 -0.17110 -0.14421 -0.14207 -0.13707 RFO step: Lambda0=4.858538357D-03 Lambda=-2.04316370D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.460 Iteration 1 RMS(Cart)= 0.07702733 RMS(Int)= 0.00837363 Iteration 2 RMS(Cart)= 0.02006227 RMS(Int)= 0.00069608 Iteration 3 RMS(Cart)= 0.00012378 RMS(Int)= 0.00069193 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00069193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77168 0.00013 0.00000 -0.00314 -0.00320 2.76847 R2 2.55150 -0.00031 0.00000 0.00225 0.00232 2.55383 R3 2.05992 0.00000 0.00000 -0.00049 -0.00049 2.05943 R4 2.78753 0.00174 0.00000 -0.00900 -0.00914 2.77838 R5 2.57121 -0.00039 0.00000 0.00718 0.00718 2.57839 R6 2.77292 0.00027 0.00000 -0.00573 -0.00580 2.76713 R7 2.55713 0.00193 0.00000 0.00983 0.00983 2.56696 R8 2.55029 -0.00018 0.00000 0.00255 0.00262 2.55291 R9 2.06069 0.00000 0.00000 0.00003 0.00003 2.06072 R10 2.74774 -0.00043 0.00000 -0.00358 -0.00344 2.74430 R11 2.05642 0.00000 0.00000 -0.00041 -0.00041 2.05602 R12 2.05978 -0.00001 0.00000 0.00009 0.00009 2.05986 R13 2.04773 0.00000 0.00000 -0.00079 -0.00079 2.04694 R14 2.04575 0.00000 0.00000 -0.00040 -0.00040 2.04535 R15 2.04550 0.00001 0.00000 0.00000 0.00000 2.04550 R16 2.04662 0.00022 0.00000 0.00056 0.00156 2.04818 R17 4.39284 0.00735 0.00000 -0.27345 -0.27392 4.11892 R18 4.11822 0.00123 0.00000 0.02793 0.02791 4.14612 R19 2.70769 -0.00055 0.00000 0.01105 0.01105 2.71875 R20 2.68428 0.00003 0.00000 0.00247 0.00247 2.68675 A1 2.12636 0.00048 0.00000 -0.00009 -0.00045 2.12591 A2 2.03757 -0.00024 0.00000 0.00102 0.00121 2.03877 A3 2.11925 -0.00024 0.00000 -0.00094 -0.00076 2.11849 A4 2.04792 -0.00018 0.00000 0.00012 -0.00059 2.04733 A5 2.09989 -0.00181 0.00000 -0.00034 -0.00015 2.09974 A6 2.13227 0.00213 0.00000 -0.00181 -0.00163 2.13063 A7 2.05274 -0.00098 0.00000 0.00499 0.00428 2.05702 A8 2.12629 0.00516 0.00000 -0.00802 -0.00782 2.11848 A9 2.10105 -0.00407 0.00000 0.00102 0.00121 2.10226 A10 2.12810 0.00074 0.00000 -0.00134 -0.00172 2.12638 A11 2.03502 -0.00038 0.00000 0.00206 0.00224 2.03727 A12 2.12006 -0.00036 0.00000 -0.00072 -0.00054 2.11952 A13 2.10123 0.00001 0.00000 -0.00136 -0.00152 2.09970 A14 2.12918 0.00001 0.00000 -0.00051 -0.00043 2.12876 A15 2.05276 -0.00002 0.00000 0.00187 0.00195 2.05471 A16 2.10927 -0.00010 0.00000 0.00017 0.00001 2.10928 A17 2.12392 0.00006 0.00000 -0.00118 -0.00110 2.12282 A18 2.04999 0.00004 0.00000 0.00101 0.00109 2.05108 A19 2.15164 0.00000 0.00000 -0.00010 -0.00028 2.15136 A20 2.13182 0.00001 0.00000 -0.00514 -0.00532 2.12651 A21 1.96837 -0.00001 0.00000 -0.00294 -0.00313 1.96524 A22 2.14114 -0.00120 0.00000 0.00274 0.00145 2.14259 A23 2.17469 -0.00094 0.00000 -0.00470 -0.00463 2.17006 A24 1.66718 0.01274 0.00000 0.00178 0.00162 1.66880 A25 1.96689 0.00206 0.00000 0.00102 0.00175 1.96865 A26 1.86533 -0.00960 0.00000 -0.10520 -0.10564 1.75969 A27 2.08744 0.00884 0.00000 0.03296 0.03118 2.11862 A28 1.99215 0.00562 0.00000 -0.02132 -0.01845 1.97370 A29 2.31375 -0.00003 0.00000 -0.01099 -0.01099 2.30276 D1 -0.03834 -0.00045 0.00000 0.05372 0.05364 0.01530 D2 -3.09717 -0.00235 0.00000 0.08093 0.08086 -3.01632 D3 3.10630 0.00012 0.00000 0.05511 0.05507 -3.12182 D4 0.04746 -0.00178 0.00000 0.08232 0.08229 0.12975 D5 0.01226 -0.00053 0.00000 -0.00232 -0.00233 0.00993 D6 -3.13266 0.00016 0.00000 -0.00077 -0.00073 -3.13339 D7 -3.13252 -0.00113 0.00000 -0.00377 -0.00382 -3.13635 D8 0.00575 -0.00044 0.00000 -0.00222 -0.00222 0.00353 D9 0.03933 0.00140 0.00000 -0.07824 -0.07829 -0.03896 D10 -3.01798 0.00013 0.00000 -0.05112 -0.05118 -3.06916 D11 3.09652 0.00314 0.00000 -0.10591 -0.10595 2.99057 D12 0.03921 0.00186 0.00000 -0.07879 -0.07884 -0.03963 D13 -2.90394 0.00093 0.00000 0.05440 0.05437 -2.84958 D14 -0.04815 0.00093 0.00000 0.01738 0.01738 -0.03077 D15 0.32451 -0.00094 0.00000 0.08287 0.08286 0.40737 D16 -3.10289 -0.00093 0.00000 0.04584 0.04588 -3.05701 D17 -0.01632 -0.00151 0.00000 0.05654 0.05657 0.04025 D18 3.12417 -0.00093 0.00000 0.05091 0.05099 -3.10802 D19 3.04227 0.00021 0.00000 0.02937 0.02927 3.07153 D20 -0.10043 0.00079 0.00000 0.02374 0.02368 -0.07674 D21 2.99019 0.00456 0.00000 -0.05443 -0.05443 2.93577 D22 -0.18643 0.00159 0.00000 -0.09035 -0.09018 -0.27660 D23 0.99858 0.00754 0.00000 0.07480 0.07464 1.07322 D24 -0.06483 0.00308 0.00000 -0.02675 -0.02675 -0.09158 D25 3.04174 0.00012 0.00000 -0.06267 -0.06250 2.97924 D26 -2.05644 0.00607 0.00000 0.10249 0.10231 -1.95412 D27 -0.01050 0.00056 0.00000 -0.00516 -0.00509 -0.01559 D28 3.13738 0.00051 0.00000 -0.00570 -0.00563 3.13175 D29 3.13225 -0.00005 0.00000 0.00074 0.00075 3.13300 D30 -0.00306 -0.00010 0.00000 0.00020 0.00021 -0.00285 D31 0.01319 0.00051 0.00000 -0.02361 -0.02355 -0.01035 D32 -3.12521 -0.00016 0.00000 -0.02510 -0.02508 3.13289 D33 -3.13441 0.00056 0.00000 -0.02311 -0.02304 3.12573 D34 0.01037 -0.00011 0.00000 -0.02459 -0.02457 -0.01421 D35 -0.68372 0.00080 0.00000 -0.06988 -0.06857 -0.75228 D36 -2.89324 -0.00029 0.00000 -0.03733 -0.03926 -2.93250 D37 1.80877 -0.00029 0.00000 0.04339 0.04648 1.85525 D38 2.33950 0.00027 0.00000 0.06027 0.05718 2.39668 Item Value Threshold Converged? Maximum Force 0.012741 0.000450 NO RMS Force 0.002731 0.000300 NO Maximum Displacement 0.248489 0.001800 NO RMS Displacement 0.079693 0.001200 NO Predicted change in Energy= 1.403163D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.883875 0.452421 -0.064200 2 6 0 -1.771064 1.578737 -0.365156 3 6 0 -1.424860 2.884016 0.216262 4 6 0 -0.252482 2.954261 1.090774 5 6 0 0.524571 1.875110 1.328814 6 6 0 0.201141 0.592628 0.729169 7 1 0 -1.137337 -0.507009 -0.514662 8 1 0 -0.031393 3.924086 1.537669 9 1 0 1.401295 1.926927 1.971002 10 1 0 0.863556 -0.245676 0.945101 11 6 0 -2.935082 1.375152 -1.047265 12 1 0 -3.492508 2.173054 -1.522596 13 1 0 -3.222225 0.395561 -1.407035 14 6 0 -2.233117 3.964571 0.060327 15 1 0 -2.103274 4.879409 0.624128 16 1 0 -3.027554 4.032901 -0.673790 17 8 0 -3.951209 3.094886 1.081425 18 16 0 -4.350830 1.732615 0.848246 19 8 0 -4.234155 0.558967 1.642196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465014 0.000000 3 C 2.506786 1.470258 0.000000 4 C 2.826981 2.513541 1.464301 0.000000 5 C 2.438904 2.868329 2.460883 1.350940 0.000000 6 C 1.351426 2.461616 2.856119 2.431840 1.452220 7 H 1.089801 2.185017 3.480801 3.916731 3.440179 8 H 3.917291 3.485378 2.183944 1.090484 2.133312 9 H 3.396796 3.955090 3.461544 2.136631 1.087997 10 H 2.135309 3.462150 3.945001 3.392102 2.181715 11 C 2.454648 1.364426 2.480714 3.776393 4.226690 12 H 3.448545 2.157835 2.793611 4.235299 4.935203 13 H 2.697095 2.142729 3.472467 4.648158 4.869540 14 C 3.764459 2.467130 1.358379 2.450605 3.685071 15 H 4.643161 3.461716 2.146670 2.710975 4.053142 16 H 4.217439 2.774336 2.163505 3.460950 4.613466 17 O 4.207566 3.023960 2.678696 3.701411 4.645606 18 S 3.806735 2.855033 3.207247 4.283421 4.901100 19 O 3.761318 3.337096 3.915518 4.679233 4.947314 6 7 8 9 10 6 C 0.000000 7 H 2.132567 0.000000 8 H 3.436039 5.006973 0.000000 9 H 2.182401 4.306649 2.495800 0.000000 10 H 1.090034 2.490537 4.305692 2.462081 0.000000 11 C 3.688354 2.656705 4.648694 5.312114 4.585439 12 H 4.605566 3.707492 4.940714 6.017900 5.560133 13 H 4.040005 2.440844 5.594925 5.927323 4.757871 14 C 4.212240 4.639653 2.651748 4.583844 5.300791 15 H 4.868044 5.589578 2.457618 4.776319 5.930565 16 H 4.922220 4.920267 3.725503 5.571782 6.005645 17 O 4.860802 4.841386 4.032454 5.550205 5.861732 18 S 4.694060 4.147285 4.892381 5.863897 5.577888 19 O 4.528422 3.921559 5.384994 5.808419 5.207691 11 12 13 14 15 11 C 0.000000 12 H 1.083195 0.000000 13 H 1.082351 1.801635 0.000000 14 C 2.902517 2.702082 3.983632 0.000000 15 H 3.970551 3.723272 5.048026 1.082432 0.000000 16 H 2.685455 2.096589 3.715614 1.083848 1.804289 17 O 2.919130 2.800197 3.743021 2.179641 2.609312 18 S 2.392716 2.559609 2.854428 3.176029 3.873507 19 O 3.096280 3.629218 3.216911 4.254950 4.923752 16 17 18 19 16 H 0.000000 17 O 2.194035 0.000000 18 S 3.059244 1.438698 0.000000 19 O 4.346020 2.612548 1.421765 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 -1.437514 -1.414052 0.544047 2 6 0 -0.507848 -0.337161 0.893749 3 6 0 -0.793097 1.001183 0.356042 4 6 0 -1.951647 1.151249 -0.526805 5 6 0 -2.770031 0.114623 -0.810872 6 6 0 -2.506796 -1.200650 -0.254357 7 1 0 -1.229116 -2.398560 0.962354 8 1 0 -2.127311 2.144655 -0.940860 9 1 0 -3.636577 0.225716 -1.459326 10 1 0 -3.200914 -2.002365 -0.506597 11 6 0 0.638986 -0.613220 1.579474 12 1 0 1.223622 0.143380 2.088463 13 1 0 0.881220 -1.616061 1.906759 14 6 0 0.057444 2.040807 0.558415 15 1 0 -0.028023 2.979623 0.026459 16 1 0 0.845724 2.049873 1.302229 17 8 0 1.749391 1.136656 -0.476312 18 16 0 2.089562 -0.248523 -0.288122 19 8 0 1.933282 -1.387478 -1.124648 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6336076 0.7957727 0.6794019 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 339.8295502507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-TS-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999632 -0.023437 0.001008 0.013633 Ang= -3.11 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) = -0.583430011000E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-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 -0.000257985 -0.000029780 0.000043696 2 6 0.001036273 0.000117649 0.001406839 3 6 0.000933173 -0.001574890 -0.000483743 4 6 -0.000113857 0.000152723 -0.000497588 5 6 0.000018813 -0.000368376 0.000024721 6 6 0.000256269 0.000219983 0.000014477 7 1 -0.000101564 -0.000011191 0.000124451 8 1 0.000024182 0.000004513 -0.000066699 9 1 -0.000013376 -0.000018025 -0.000027089 10 1 -0.000030642 0.000020485 0.000044105 11 6 0.001336057 0.000298203 -0.003239887 12 1 -0.000152311 0.000000320 0.000255187 13 1 -0.000034366 0.000034309 0.000049929 14 6 0.001213077 0.002211965 -0.001134126 15 1 0.000645359 0.000211306 -0.000100185 16 1 0.000226356 -0.000126174 -0.000101028 17 8 -0.003631159 -0.000126028 0.001489182 18 16 -0.001494962 -0.000936192 0.002361996 19 8 0.000140664 -0.000080800 -0.000164239 ------------------------------------------------------------------- Cartesian Forces: Max 0.003631159 RMS 0.000956211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006370247 RMS 0.001346988 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00308 0.00192 0.00492 0.00791 0.00986 Eigenvalues --- 0.01202 0.01786 0.01843 0.02199 0.02263 Eigenvalues --- 0.02340 0.02441 0.02827 0.02941 0.03043 Eigenvalues --- 0.03414 0.05039 0.06791 0.08142 0.08293 Eigenvalues --- 0.09157 0.10381 0.10781 0.10932 0.11138 Eigenvalues --- 0.11257 0.12198 0.14677 0.14813 0.16454 Eigenvalues --- 0.17168 0.22933 0.25830 0.26220 0.26558 Eigenvalues --- 0.26748 0.27371 0.27476 0.27777 0.28005 Eigenvalues --- 0.35507 0.39379 0.40715 0.44285 0.46678 Eigenvalues --- 0.50016 0.60332 0.65346 0.70957 0.71587 Eigenvalues --- 0.83374 Eigenvectors required to have negative eigenvalues: R17 D22 D15 D25 D13 1 0.73273 0.28658 -0.27596 0.21335 -0.19596 D11 R18 A26 D21 D2 1 0.17301 0.15634 0.15482 0.13801 -0.13323 RFO step: Lambda0=3.274296889D-03 Lambda=-5.56118019D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.560 Iteration 1 RMS(Cart)= 0.06737147 RMS(Int)= 0.00792618 Iteration 2 RMS(Cart)= 0.01997797 RMS(Int)= 0.00040163 Iteration 3 RMS(Cart)= 0.00011778 RMS(Int)= 0.00039116 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00039116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76847 -0.00005 0.00000 -0.00622 -0.00625 2.76223 R2 2.55383 -0.00002 0.00000 0.00388 0.00392 2.55775 R3 2.05943 -0.00002 0.00000 -0.00066 -0.00066 2.05876 R4 2.77838 -0.00014 0.00000 -0.01638 -0.01644 2.76194 R5 2.57839 0.00044 0.00000 0.01451 0.01451 2.59290 R6 2.76713 -0.00016 0.00000 -0.00748 -0.00751 2.75962 R7 2.56696 0.00237 0.00000 0.01573 0.01573 2.58269 R8 2.55291 0.00015 0.00000 0.00401 0.00404 2.55695 R9 2.06072 -0.00002 0.00000 -0.00007 -0.00007 2.06065 R10 2.74430 -0.00042 0.00000 -0.00546 -0.00540 2.73890 R11 2.05602 -0.00003 0.00000 -0.00047 -0.00047 2.05555 R12 2.05986 -0.00003 0.00000 0.00015 0.00015 2.06001 R13 2.04694 -0.00003 0.00000 0.00100 0.00100 2.04795 R14 2.04535 -0.00004 0.00000 0.00061 0.00061 2.04596 R15 2.04550 0.00020 0.00000 0.00131 0.00131 2.04681 R16 2.04818 -0.00005 0.00000 0.00074 0.00106 2.04923 R17 4.11892 0.00520 0.00000 -0.27303 -0.27305 3.84588 R18 4.14612 0.00089 0.00000 -0.06081 -0.06096 4.08517 R19 2.71875 0.00098 0.00000 0.02115 0.02115 2.73990 R20 2.68675 -0.00001 0.00000 0.00658 0.00658 2.69333 A1 2.12591 0.00009 0.00000 -0.00232 -0.00252 2.12339 A2 2.03877 -0.00006 0.00000 0.00275 0.00285 2.04162 A3 2.11849 -0.00002 0.00000 -0.00043 -0.00033 2.11816 A4 2.04733 0.00017 0.00000 0.00184 0.00139 2.04873 A5 2.09974 -0.00033 0.00000 0.00150 0.00152 2.10125 A6 2.13063 0.00026 0.00000 -0.00636 -0.00634 2.12430 A7 2.05702 -0.00035 0.00000 0.00340 0.00289 2.05991 A8 2.11848 0.00184 0.00000 -0.00598 -0.00599 2.11248 A9 2.10226 -0.00142 0.00000 -0.00087 -0.00091 2.10135 A10 2.12638 0.00029 0.00000 -0.00231 -0.00253 2.12385 A11 2.03727 -0.00016 0.00000 0.00344 0.00354 2.04081 A12 2.11952 -0.00013 0.00000 -0.00116 -0.00106 2.11846 A13 2.09970 -0.00003 0.00000 -0.00203 -0.00215 2.09755 A14 2.12876 0.00003 0.00000 -0.00082 -0.00076 2.12800 A15 2.05471 -0.00001 0.00000 0.00285 0.00291 2.05762 A16 2.10928 -0.00013 0.00000 -0.00062 -0.00073 2.10855 A17 2.12282 0.00009 0.00000 -0.00147 -0.00142 2.12140 A18 2.05108 0.00005 0.00000 0.00210 0.00215 2.05323 A19 2.15136 0.00004 0.00000 -0.00491 -0.00563 2.14573 A20 2.12651 0.00004 0.00000 -0.00938 -0.01009 2.11641 A21 1.96524 -0.00001 0.00000 -0.00428 -0.00504 1.96020 A22 2.14259 -0.00041 0.00000 -0.00570 -0.00589 2.13670 A23 2.17006 -0.00068 0.00000 -0.00507 -0.00624 2.16382 A24 1.66880 0.00637 0.00000 0.03769 0.03777 1.70657 A25 1.96865 0.00100 0.00000 0.00738 0.00718 1.97582 A26 1.75969 -0.00400 0.00000 -0.07896 -0.07895 1.68074 A27 2.11862 0.00362 0.00000 0.01299 0.01119 2.12981 A28 1.97370 0.00270 0.00000 0.02256 0.02479 1.99850 A29 2.30276 0.00026 0.00000 -0.02525 -0.02525 2.27751 D1 0.01530 -0.00035 0.00000 0.04130 0.04122 0.05652 D2 -3.01632 -0.00135 0.00000 0.07183 0.07183 -2.94449 D3 -3.12182 -0.00005 0.00000 0.04231 0.04229 -3.07953 D4 0.12975 -0.00105 0.00000 0.07285 0.07290 0.20265 D5 0.00993 -0.00024 0.00000 -0.00049 -0.00044 0.00949 D6 -3.13339 0.00009 0.00000 0.00030 0.00038 -3.13301 D7 -3.13635 -0.00055 0.00000 -0.00154 -0.00154 -3.13789 D8 0.00353 -0.00022 0.00000 -0.00075 -0.00073 0.00280 D9 -0.03896 0.00088 0.00000 -0.06288 -0.06296 -0.10192 D10 -3.06916 0.00026 0.00000 -0.02757 -0.02765 -3.09682 D11 2.99057 0.00186 0.00000 -0.09346 -0.09346 2.89712 D12 -0.03963 0.00124 0.00000 -0.05815 -0.05815 -0.09778 D13 -2.84958 0.00027 0.00000 0.07695 0.07685 -2.77273 D14 -0.03077 0.00057 0.00000 0.00337 0.00350 -0.02727 D15 0.40737 -0.00077 0.00000 0.10842 0.10828 0.51565 D16 -3.05701 -0.00047 0.00000 0.03484 0.03493 -3.02208 D17 0.04025 -0.00087 0.00000 0.04745 0.04745 0.08770 D18 -3.10802 -0.00054 0.00000 0.04133 0.04138 -3.06665 D19 3.07153 -0.00004 0.00000 0.01214 0.01204 3.08358 D20 -0.07674 0.00029 0.00000 0.00602 0.00597 -0.07077 D21 2.93577 0.00251 0.00000 -0.06392 -0.06390 2.87186 D22 -0.27660 0.00096 0.00000 -0.12714 -0.12711 -0.40371 D23 1.07322 0.00307 0.00000 0.00809 0.00811 1.08133 D24 -0.09158 0.00180 0.00000 -0.02796 -0.02800 -0.11957 D25 2.97924 0.00024 0.00000 -0.09118 -0.09120 2.88804 D26 -1.95412 0.00236 0.00000 0.04405 0.04402 -1.91010 D27 -0.01559 0.00028 0.00000 -0.00647 -0.00643 -0.02202 D28 3.13175 0.00029 0.00000 -0.00572 -0.00565 3.12610 D29 3.13300 -0.00006 0.00000 -0.00008 -0.00010 3.13290 D30 -0.00285 -0.00006 0.00000 0.00067 0.00068 -0.00217 D31 -0.01035 0.00029 0.00000 -0.01808 -0.01800 -0.02835 D32 3.13289 -0.00003 0.00000 -0.01884 -0.01878 3.11411 D33 3.12573 0.00028 0.00000 -0.01881 -0.01876 3.10697 D34 -0.01421 -0.00003 0.00000 -0.01957 -0.01954 -0.03375 D35 -0.75228 0.00081 0.00000 0.06213 0.06116 -0.69112 D36 -2.93250 0.00033 0.00000 0.07674 0.07676 -2.85574 D37 1.85525 -0.00029 0.00000 -0.06749 -0.06716 1.78809 D38 2.39668 -0.00013 0.00000 -0.03526 -0.03559 2.36109 Item Value Threshold Converged? Maximum Force 0.006370 0.000450 NO RMS Force 0.001347 0.000300 NO Maximum Displacement 0.223682 0.001800 NO RMS Displacement 0.072799 0.001200 NO Predicted change in Energy= 1.352053D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.859825 0.455003 -0.111913 2 6 0 -1.769579 1.568122 -0.376311 3 6 0 -1.436139 2.863373 0.213006 4 6 0 -0.298208 2.929317 1.125868 5 6 0 0.496112 1.857139 1.350168 6 6 0 0.214433 0.592873 0.699829 7 1 0 -1.081925 -0.492022 -0.602543 8 1 0 -0.109092 3.887447 1.610947 9 1 0 1.353045 1.905863 2.018367 10 1 0 0.896161 -0.236360 0.889473 11 6 0 -2.967799 1.350267 -1.008350 12 1 0 -3.515742 2.133575 -1.518889 13 1 0 -3.253671 0.361923 -1.345451 14 6 0 -2.261216 3.941740 0.057296 15 1 0 -2.176243 4.831187 0.669523 16 1 0 -2.974879 4.046884 -0.752375 17 8 0 -3.894815 3.177077 0.999891 18 16 0 -4.293947 1.791874 0.844677 19 8 0 -4.127076 0.677335 1.717193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461709 0.000000 3 C 2.497591 1.461558 0.000000 4 C 2.823074 2.504861 1.460327 0.000000 5 C 2.437670 2.863148 2.457487 1.353078 0.000000 6 C 1.353501 2.458758 2.848957 2.429667 1.449363 7 H 1.089450 2.183630 3.471205 3.912439 3.438291 8 H 3.913250 3.476447 2.182664 1.090449 2.134579 9 H 3.397040 3.949598 3.457702 2.137907 1.087748 10 H 2.136408 3.458978 3.937712 3.391742 2.180600 11 C 2.459401 1.372103 2.475314 3.764970 4.221162 12 H 3.442540 2.162014 2.803000 4.240338 4.939927 13 H 2.694583 2.143986 3.462580 4.629654 4.854164 14 C 3.761631 2.462475 1.366701 2.453619 3.690520 15 H 4.636226 3.450615 2.151384 2.711526 4.055826 16 H 4.217257 2.781804 2.168036 3.455622 4.611231 17 O 4.225750 2.999884 2.600516 3.607332 4.598389 18 S 3.807294 2.813061 3.116759 4.163986 4.817100 19 O 3.750998 3.276286 3.779217 4.481219 4.785448 6 7 8 9 10 6 C 0.000000 7 H 2.133944 0.000000 8 H 3.433515 5.002568 0.000000 9 H 2.181495 4.306750 2.496098 0.000000 10 H 1.090112 2.490843 4.305443 2.464197 0.000000 11 C 3.690274 2.667439 4.633595 5.304657 4.587952 12 H 4.605505 3.695526 4.947444 6.022384 5.557129 13 H 4.032897 2.449003 5.572969 5.909387 4.751203 14 C 4.213858 4.635122 2.654885 4.588406 5.302647 15 H 4.866165 5.581419 2.459682 4.778365 5.930268 16 H 4.920448 4.920101 3.717990 5.567037 6.002232 17 O 4.863545 4.893101 3.899964 5.494844 5.883638 18 S 4.667342 4.198537 4.742532 5.768800 5.572518 19 O 4.459917 4.002687 5.143958 5.624207 5.172317 11 12 13 14 15 11 C 0.000000 12 H 1.083726 0.000000 13 H 1.082674 1.799309 0.000000 14 C 2.889739 2.706964 3.970863 0.000000 15 H 3.944443 3.722972 5.019492 1.083125 0.000000 16 H 2.708748 2.130922 3.742780 1.084407 1.809627 17 O 2.868732 2.752607 3.719783 2.035151 2.408052 18 S 2.321076 2.511734 2.814888 3.061681 3.708474 19 O 3.037324 3.600915 3.200329 4.110113 4.707213 16 17 18 19 16 H 0.000000 17 O 2.161778 0.000000 18 S 3.061958 1.449891 0.000000 19 O 4.333611 2.610973 1.425247 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 -1.511697 -1.375191 0.560323 2 6 0 -0.506621 -0.368286 0.895820 3 6 0 -0.716692 0.986260 0.388643 4 6 0 -1.837124 1.212535 -0.520193 5 6 0 -2.723826 0.233299 -0.812898 6 6 0 -2.562941 -1.089554 -0.242959 7 1 0 -1.380151 -2.367330 0.990740 8 1 0 -1.934856 2.212359 -0.944316 9 1 0 -3.567808 0.401564 -1.478163 10 1 0 -3.315717 -1.839755 -0.485589 11 6 0 0.662142 -0.733472 1.514930 12 1 0 1.275136 -0.036796 2.074700 13 1 0 0.854583 -1.762884 1.789630 14 6 0 0.201710 1.973135 0.613335 15 1 0 0.202397 2.903164 0.058171 16 1 0 0.915939 1.961999 1.429234 17 8 0 1.766088 1.123305 -0.372743 18 16 0 2.036635 -0.299479 -0.304359 19 8 0 1.775740 -1.337432 -1.245590 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6536694 0.8161468 0.7020368 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 341.7289352430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-TS-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999566 -0.021039 -0.004846 0.020052 Ang= -3.38 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) = -0.509501325797E-02 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9999 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 -0.001578590 0.000690439 -0.000805143 2 6 0.006359940 0.001964482 0.004610661 3 6 0.005051921 -0.007869680 0.000445574 4 6 -0.001374478 0.001004577 -0.002136586 5 6 0.000416084 -0.002251738 -0.000249505 6 6 0.001342522 0.001414241 0.000956236 7 1 -0.000225397 -0.000052287 0.000289210 8 1 0.000084180 0.000006160 -0.000143646 9 1 -0.000041971 -0.000018212 -0.000049735 10 1 -0.000089145 0.000003744 0.000111210 11 6 -0.005188389 0.001191290 -0.001039990 12 1 0.000378759 0.000067191 -0.000877345 13 1 0.000025090 -0.000065612 -0.000118504 14 6 -0.007704148 0.003479858 0.002234945 15 1 0.001578578 0.001179266 -0.000528524 16 1 0.000469773 0.000146505 -0.001226873 17 8 0.001971469 0.005899392 -0.000318497 18 16 -0.001865918 -0.006166746 -0.001311679 19 8 0.000389720 -0.000622869 0.000158189 ------------------------------------------------------------------- Cartesian Forces: Max 0.007869680 RMS 0.002547177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007016548 RMS 0.001584902 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02154 0.00337 0.00583 0.00803 0.00986 Eigenvalues --- 0.01200 0.01817 0.01847 0.02203 0.02268 Eigenvalues --- 0.02349 0.02457 0.02831 0.03035 0.03056 Eigenvalues --- 0.03455 0.05031 0.06797 0.08150 0.08222 Eigenvalues --- 0.09123 0.10381 0.10781 0.10932 0.11138 Eigenvalues --- 0.11256 0.12163 0.14675 0.14791 0.16417 Eigenvalues --- 0.17127 0.22883 0.25760 0.26216 0.26556 Eigenvalues --- 0.26744 0.27329 0.27470 0.27766 0.28005 Eigenvalues --- 0.35387 0.39366 0.40685 0.44224 0.46541 Eigenvalues --- 0.50010 0.60277 0.65327 0.70945 0.71571 Eigenvalues --- 0.83301 Eigenvectors required to have negative eigenvalues: R17 D22 D15 D25 D13 1 -0.72220 -0.31592 0.31128 -0.24695 0.24197 R18 D11 A29 D21 D2 1 -0.17467 -0.12778 -0.11548 -0.10012 0.09972 RFO step: Lambda0=5.561949555D-04 Lambda=-1.11842361D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05167288 RMS(Int)= 0.00092193 Iteration 2 RMS(Cart)= 0.00125053 RMS(Int)= 0.00026412 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00026412 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76223 -0.00122 0.00000 -0.00106 -0.00109 2.76114 R2 2.55775 0.00107 0.00000 0.00033 0.00038 2.55812 R3 2.05876 -0.00004 0.00000 0.00007 0.00007 2.05883 R4 2.76194 -0.00478 0.00000 -0.00141 -0.00149 2.76046 R5 2.59290 0.00493 0.00000 0.00180 0.00180 2.59470 R6 2.75962 -0.00173 0.00000 -0.00020 -0.00024 2.75938 R7 2.58269 0.00632 0.00000 0.00221 0.00221 2.58490 R8 2.55695 0.00132 0.00000 0.00044 0.00048 2.55743 R9 2.06065 -0.00004 0.00000 -0.00013 -0.00013 2.06052 R10 2.73890 -0.00134 0.00000 -0.00094 -0.00087 2.73803 R11 2.05555 -0.00006 0.00000 0.00006 0.00006 2.05561 R12 2.06001 -0.00004 0.00000 -0.00009 -0.00009 2.05992 R13 2.04795 0.00027 0.00000 -0.00024 -0.00024 2.04770 R14 2.04596 0.00009 0.00000 -0.00025 -0.00025 2.04571 R15 2.04681 0.00079 0.00000 0.00107 0.00107 2.04788 R16 2.04923 0.00054 0.00000 -0.00117 -0.00080 2.04843 R17 3.84588 -0.00099 0.00000 0.13627 0.13640 3.98228 R18 4.08517 0.00027 0.00000 -0.01971 -0.02003 4.06514 R19 2.73990 0.00702 0.00000 0.00230 0.00230 2.74219 R20 2.69333 0.00063 0.00000 0.00013 0.00013 2.69345 A1 2.12339 -0.00056 0.00000 -0.00065 -0.00084 2.12255 A2 2.04162 0.00025 0.00000 0.00038 0.00047 2.04209 A3 2.11816 0.00032 0.00000 0.00027 0.00036 2.11852 A4 2.04873 0.00098 0.00000 0.00370 0.00333 2.05206 A5 2.10125 0.00203 0.00000 0.00138 0.00149 2.10274 A6 2.12430 -0.00302 0.00000 -0.00274 -0.00264 2.12166 A7 2.05991 0.00081 0.00000 -0.00001 -0.00035 2.05956 A8 2.11248 -0.00329 0.00000 0.00219 0.00233 2.11481 A9 2.10135 0.00243 0.00000 -0.00077 -0.00063 2.10072 A10 2.12385 -0.00042 0.00000 0.00079 0.00059 2.12443 A11 2.04081 0.00021 0.00000 0.00006 0.00016 2.04096 A12 2.11846 0.00022 0.00000 -0.00080 -0.00070 2.11775 A13 2.09755 -0.00035 0.00000 0.00081 0.00073 2.09828 A14 2.12800 0.00019 0.00000 -0.00054 -0.00050 2.12750 A15 2.05762 0.00016 0.00000 -0.00028 -0.00024 2.05738 A16 2.10855 -0.00042 0.00000 -0.00006 -0.00013 2.10842 A17 2.12140 0.00023 0.00000 -0.00012 -0.00008 2.12132 A18 2.05323 0.00019 0.00000 0.00017 0.00021 2.05345 A19 2.14573 -0.00023 0.00000 -0.00163 -0.00164 2.14409 A20 2.11641 -0.00003 0.00000 0.00177 0.00176 2.11817 A21 1.96020 -0.00002 0.00000 0.00302 0.00301 1.96321 A22 2.13670 -0.00005 0.00000 -0.00507 -0.00573 2.13097 A23 2.16382 -0.00016 0.00000 0.00001 0.00017 2.16399 A24 1.70657 -0.00293 0.00000 0.01154 0.01109 1.71766 A25 1.97582 0.00012 0.00000 0.00395 0.00439 1.98021 A26 1.68074 0.00349 0.00000 0.06864 0.06847 1.74921 A27 2.12981 -0.00136 0.00000 -0.00819 -0.00871 2.12110 A28 1.99850 -0.00111 0.00000 0.01454 0.01542 2.01391 A29 2.27751 0.00022 0.00000 0.00045 0.00045 2.27797 D1 0.05652 -0.00041 0.00000 -0.03869 -0.03871 0.01782 D2 -2.94449 -0.00008 0.00000 -0.05680 -0.05684 -3.00133 D3 -3.07953 -0.00039 0.00000 -0.03797 -0.03798 -3.11751 D4 0.20265 -0.00005 0.00000 -0.05607 -0.05612 0.14653 D5 0.00949 0.00020 0.00000 0.00242 0.00238 0.01187 D6 -3.13301 0.00006 0.00000 0.00169 0.00167 -3.13134 D7 -3.13789 0.00018 0.00000 0.00167 0.00163 -3.13626 D8 0.00280 0.00004 0.00000 0.00093 0.00091 0.00371 D9 -0.10192 0.00031 0.00000 0.05549 0.05550 -0.04642 D10 -3.09682 0.00046 0.00000 0.04472 0.04473 -3.05209 D11 2.89712 0.00040 0.00000 0.07421 0.07420 2.97132 D12 -0.09778 0.00056 0.00000 0.06345 0.06343 -0.03435 D13 -2.77273 0.00078 0.00000 -0.01634 -0.01638 -2.78910 D14 -0.02727 -0.00009 0.00000 -0.00579 -0.00583 -0.03310 D15 0.51565 0.00078 0.00000 -0.03579 -0.03575 0.47990 D16 -3.02208 -0.00009 0.00000 -0.02524 -0.02520 -3.04728 D17 0.08770 -0.00009 0.00000 -0.03916 -0.03913 0.04857 D18 -3.06665 0.00003 0.00000 -0.03490 -0.03487 -3.10152 D19 3.08358 -0.00074 0.00000 -0.02820 -0.02819 3.05538 D20 -0.07077 -0.00062 0.00000 -0.02394 -0.02393 -0.09470 D21 2.87186 -0.00001 0.00000 0.03270 0.03264 2.90451 D22 -0.40371 -0.00087 0.00000 0.02214 0.02192 -0.38179 D23 1.08133 -0.00225 0.00000 -0.05731 -0.05708 1.02425 D24 -0.11957 0.00030 0.00000 0.02161 0.02159 -0.09798 D25 2.88804 -0.00057 0.00000 0.01105 0.01086 2.89890 D26 -1.91010 -0.00194 0.00000 -0.06840 -0.06814 -1.97824 D27 -0.02202 -0.00011 0.00000 0.00245 0.00247 -0.01954 D28 3.12610 0.00007 0.00000 0.00401 0.00402 3.13012 D29 3.13290 -0.00024 0.00000 -0.00201 -0.00198 3.13091 D30 -0.00217 -0.00005 0.00000 -0.00044 -0.00044 -0.00261 D31 -0.02835 0.00013 0.00000 0.01678 0.01677 -0.01158 D32 3.11411 0.00027 0.00000 0.01749 0.01746 3.13157 D33 3.10697 -0.00005 0.00000 0.01527 0.01529 3.12226 D34 -0.03375 0.00009 0.00000 0.01598 0.01597 -0.01777 D35 -0.69112 0.00008 0.00000 0.04940 0.05022 -0.64090 D36 -2.85574 -0.00004 0.00000 0.03562 0.03454 -2.82119 D37 1.78809 -0.00034 0.00000 -0.06308 -0.06225 1.72584 D38 2.36109 -0.00048 0.00000 -0.05985 -0.06068 2.30041 Item Value Threshold Converged? Maximum Force 0.007017 0.000450 NO RMS Force 0.001585 0.000300 NO Maximum Displacement 0.158454 0.001800 NO RMS Displacement 0.051291 0.001200 NO Predicted change in Energy=-3.031569D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885454 0.449983 -0.069427 2 6 0 -1.771289 1.575200 -0.359402 3 6 0 -1.429887 2.871565 0.220886 4 6 0 -0.264172 2.944874 1.097199 5 6 0 0.520124 1.866773 1.329757 6 6 0 0.202408 0.589471 0.724048 7 1 0 -1.135944 -0.507137 -0.525666 8 1 0 -0.047679 3.912217 1.551406 9 1 0 1.395176 1.920748 1.973680 10 1 0 0.867779 -0.248549 0.932007 11 6 0 -2.953611 1.376283 -1.028602 12 1 0 -3.480402 2.172868 -1.540587 13 1 0 -3.242690 0.394768 -1.382100 14 6 0 -2.260888 3.949428 0.084050 15 1 0 -2.140262 4.848432 0.677036 16 1 0 -3.006098 4.044690 -0.697364 17 8 0 -3.978666 3.131442 0.990139 18 16 0 -4.332185 1.733988 0.823241 19 8 0 -4.116663 0.615573 1.680106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461131 0.000000 3 C 2.498949 1.460771 0.000000 4 C 2.823382 2.503816 1.460202 0.000000 5 C 2.437346 2.861616 2.457996 1.353331 0.000000 6 C 1.353700 2.457846 2.850529 2.429992 1.448905 7 H 1.089486 2.183446 3.472661 3.912807 3.438110 8 H 3.913570 3.476157 2.182599 1.090379 2.134332 9 H 3.396867 3.948313 3.457936 2.137870 1.087780 10 H 2.136502 3.458103 3.939552 3.392131 2.180288 11 C 2.460756 1.373055 2.473625 3.769959 4.227206 12 H 3.444764 2.161822 2.792056 4.230608 4.933232 13 H 2.698652 2.145776 3.462708 4.639131 4.866183 14 C 3.763175 2.464409 1.367873 2.454073 3.690971 15 H 4.634448 3.453171 2.149584 2.705511 4.048950 16 H 4.220587 2.781610 2.168836 3.456619 4.613761 17 O 4.228577 3.019216 2.674987 3.720717 4.685492 18 S 3.784902 2.825252 3.174940 4.253238 4.880481 19 O 3.678179 3.252885 3.799683 4.539506 4.815396 6 7 8 9 10 6 C 0.000000 7 H 2.134367 0.000000 8 H 3.433323 5.002924 0.000000 9 H 2.180957 4.306730 2.495215 0.000000 10 H 1.090065 2.491301 4.305078 2.463551 0.000000 11 C 3.694768 2.665357 4.640242 5.312446 4.592067 12 H 4.604217 3.702564 4.936532 6.015389 5.557307 13 H 4.042583 2.446486 5.584443 5.924498 4.760767 14 C 4.215061 4.636618 2.655713 4.588360 5.303829 15 H 4.860974 5.580078 2.453554 4.769900 5.923896 16 H 4.924781 4.924032 3.718435 5.569275 6.007801 17 O 4.900388 4.859835 4.046885 5.595650 5.908955 18 S 4.677852 4.130152 4.861265 5.844746 5.566139 19 O 4.423698 3.874351 5.238422 5.671864 5.113807 11 12 13 14 15 11 C 0.000000 12 H 1.083599 0.000000 13 H 1.082543 1.800907 0.000000 14 C 2.887721 2.698671 3.968518 0.000000 15 H 3.953044 3.724576 5.028967 1.083694 0.000000 16 H 2.689400 2.107062 3.721125 1.083983 1.812359 17 O 2.864723 2.751674 3.695750 2.107334 2.534919 18 S 2.336181 2.550653 2.800721 3.121673 3.811254 19 O 3.044416 3.633574 3.192129 4.135926 4.778013 16 17 18 19 16 H 0.000000 17 O 2.151180 0.000000 18 S 3.067586 1.451106 0.000000 19 O 4.317935 2.612412 1.425315 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 -1.457049 -1.387187 0.559147 2 6 0 -0.498667 -0.334374 0.887768 3 6 0 -0.753729 1.002149 0.356259 4 6 0 -1.912257 1.184456 -0.513664 5 6 0 -2.766192 0.169806 -0.783454 6 6 0 -2.533498 -1.147076 -0.225779 7 1 0 -1.270295 -2.374874 0.979357 8 1 0 -2.064411 2.180016 -0.931561 9 1 0 -3.635915 0.305096 -1.422628 10 1 0 -3.252884 -1.931094 -0.462510 11 6 0 0.668074 -0.635423 1.546073 12 1 0 1.246518 0.105272 2.085479 13 1 0 0.891695 -1.646212 1.862616 14 6 0 0.146771 2.016989 0.530257 15 1 0 0.085719 2.943166 -0.029083 16 1 0 0.896839 2.034043 1.312642 17 8 0 1.806469 1.121103 -0.409766 18 16 0 2.066836 -0.301841 -0.295102 19 8 0 1.777612 -1.371352 -1.191773 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6542203 0.8080590 0.6900093 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9550022392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-TS-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999834 0.016407 -0.001177 -0.007860 Ang= 2.09 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) = -0.533849582047E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-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 -0.000100967 0.000063145 -0.000101677 2 6 0.000102924 0.000102560 0.000068852 3 6 -0.000657202 -0.000060917 0.001194438 4 6 0.000100059 0.000019182 -0.000085039 5 6 -0.000056015 -0.000033640 0.000103517 6 6 0.000177717 0.000049651 -0.000143684 7 1 -0.000152690 -0.000077523 0.000211364 8 1 0.000074860 0.000041263 -0.000080148 9 1 0.000063940 0.000021635 -0.000060208 10 1 -0.000043236 -0.000035466 0.000082856 11 6 -0.000106456 -0.000446385 -0.000548925 12 1 -0.000213770 0.000062916 0.000365244 13 1 0.000115595 0.000001185 -0.000237821 14 6 0.000911409 0.000446458 -0.000764712 15 1 -0.000290671 -0.000107507 -0.000113399 16 1 -0.000254794 0.000056392 -0.000206672 17 8 0.000005803 -0.000489521 0.000996348 18 16 0.000438120 0.000444370 -0.000796935 19 8 -0.000114624 -0.000057799 0.000116604 ------------------------------------------------------------------- Cartesian Forces: Max 0.001194438 RMS 0.000350244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001240527 RMS 0.000255692 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02281 0.00522 0.00654 0.00825 0.01018 Eigenvalues --- 0.01183 0.01846 0.01871 0.02207 0.02267 Eigenvalues --- 0.02357 0.02555 0.02832 0.03043 0.03123 Eigenvalues --- 0.03454 0.05027 0.06807 0.08153 0.08259 Eigenvalues --- 0.09137 0.10381 0.10781 0.10932 0.11138 Eigenvalues --- 0.11256 0.12205 0.14677 0.14810 0.16446 Eigenvalues --- 0.17178 0.22922 0.25833 0.26219 0.26563 Eigenvalues --- 0.26749 0.27359 0.27477 0.27774 0.28005 Eigenvalues --- 0.35386 0.39383 0.40735 0.44320 0.46548 Eigenvalues --- 0.50049 0.60413 0.65344 0.70952 0.71582 Eigenvalues --- 0.83371 Eigenvectors required to have negative eigenvalues: R17 D22 D15 D25 D13 1 -0.72197 -0.31240 0.31109 -0.24211 0.24108 R18 D11 A29 D2 D4 1 -0.16509 -0.13634 -0.11352 0.10646 0.10287 RFO step: Lambda0=4.550093239D-06 Lambda=-9.87595785D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01646226 RMS(Int)= 0.00021625 Iteration 2 RMS(Cart)= 0.00044129 RMS(Int)= 0.00003618 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00003618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76114 -0.00005 0.00000 -0.00052 -0.00053 2.76061 R2 2.55812 0.00009 0.00000 0.00034 0.00034 2.55846 R3 2.05883 0.00001 0.00000 0.00013 0.00013 2.05896 R4 2.76046 0.00042 0.00000 -0.00041 -0.00042 2.76004 R5 2.59470 0.00044 0.00000 0.00155 0.00155 2.59624 R6 2.75938 0.00006 0.00000 -0.00059 -0.00060 2.75879 R7 2.58490 -0.00012 0.00000 0.00062 0.00062 2.58552 R8 2.55743 0.00001 0.00000 0.00021 0.00022 2.55765 R9 2.06052 0.00002 0.00000 -0.00002 -0.00002 2.06050 R10 2.73803 0.00001 0.00000 -0.00031 -0.00030 2.73774 R11 2.05561 0.00002 0.00000 0.00002 0.00002 2.05562 R12 2.05992 0.00002 0.00000 0.00007 0.00007 2.05999 R13 2.04770 -0.00002 0.00000 -0.00007 -0.00007 2.04763 R14 2.04571 0.00005 0.00000 0.00028 0.00028 2.04599 R15 2.04788 -0.00018 0.00000 -0.00052 -0.00052 2.04737 R16 2.04843 0.00016 0.00000 0.00066 0.00072 2.04915 R17 3.98228 -0.00034 0.00000 -0.02765 -0.02766 3.95462 R18 4.06514 0.00032 0.00000 0.00993 0.00991 4.07505 R19 2.74219 -0.00037 0.00000 0.00096 0.00096 2.74315 R20 2.69345 0.00010 0.00000 0.00125 0.00125 2.69470 A1 2.12255 0.00007 0.00000 -0.00012 -0.00015 2.12240 A2 2.04209 -0.00003 0.00000 0.00030 0.00031 2.04240 A3 2.11852 -0.00004 0.00000 -0.00015 -0.00014 2.11838 A4 2.05206 -0.00011 0.00000 0.00006 0.00002 2.05207 A5 2.10274 -0.00037 0.00000 -0.00059 -0.00057 2.10217 A6 2.12166 0.00047 0.00000 0.00028 0.00030 2.12196 A7 2.05956 -0.00001 0.00000 0.00083 0.00079 2.06035 A8 2.11481 -0.00002 0.00000 -0.00158 -0.00157 2.11324 A9 2.10072 0.00005 0.00000 0.00157 0.00158 2.10230 A10 2.12443 0.00002 0.00000 -0.00031 -0.00033 2.12411 A11 2.04096 0.00000 0.00000 0.00023 0.00024 2.04120 A12 2.11775 -0.00001 0.00000 0.00006 0.00007 2.11782 A13 2.09828 0.00000 0.00000 -0.00003 -0.00004 2.09824 A14 2.12750 0.00000 0.00000 -0.00010 -0.00010 2.12740 A15 2.05738 0.00000 0.00000 0.00014 0.00014 2.05752 A16 2.10842 0.00003 0.00000 0.00020 0.00019 2.10860 A17 2.12132 -0.00001 0.00000 -0.00027 -0.00026 2.12106 A18 2.05345 -0.00002 0.00000 0.00007 0.00007 2.05352 A19 2.14409 0.00003 0.00000 -0.00028 -0.00029 2.14380 A20 2.11817 -0.00001 0.00000 -0.00079 -0.00080 2.11737 A21 1.96321 0.00001 0.00000 -0.00050 -0.00051 1.96270 A22 2.13097 0.00012 0.00000 0.00070 0.00066 2.13162 A23 2.16399 0.00019 0.00000 0.00074 0.00076 2.16475 A24 1.71766 -0.00124 0.00000 -0.00951 -0.00953 1.70813 A25 1.98021 -0.00024 0.00000 -0.00120 -0.00118 1.97903 A26 1.74921 0.00052 0.00000 -0.00823 -0.00824 1.74096 A27 2.12110 -0.00083 0.00000 0.00110 0.00107 2.12217 A28 2.01391 -0.00070 0.00000 -0.01840 -0.01831 1.99560 A29 2.27797 0.00002 0.00000 -0.00265 -0.00265 2.27532 D1 0.01782 -0.00007 0.00000 -0.01490 -0.01490 0.00292 D2 -3.00133 -0.00011 0.00000 -0.01259 -0.01258 -3.01391 D3 -3.11751 -0.00015 0.00000 -0.01843 -0.01843 -3.13594 D4 0.14653 -0.00019 0.00000 -0.01612 -0.01612 0.13042 D5 0.01187 0.00001 0.00000 0.00185 0.00185 0.01373 D6 -3.13134 -0.00005 0.00000 -0.00086 -0.00086 -3.13220 D7 -3.13626 0.00010 0.00000 0.00554 0.00554 -3.13072 D8 0.00371 0.00005 0.00000 0.00283 0.00283 0.00654 D9 -0.04642 0.00009 0.00000 0.01836 0.01836 -0.02805 D10 -3.05209 -0.00007 0.00000 0.01142 0.01142 -3.04067 D11 2.97132 0.00007 0.00000 0.01596 0.01596 2.98728 D12 -0.03435 -0.00010 0.00000 0.00901 0.00901 -0.02534 D13 -2.78910 -0.00037 0.00000 -0.00407 -0.00408 -2.79318 D14 -0.03310 -0.00023 0.00000 -0.00925 -0.00925 -0.04235 D15 0.47990 -0.00036 0.00000 -0.00165 -0.00164 0.47825 D16 -3.04728 -0.00023 0.00000 -0.00682 -0.00682 -3.05410 D17 0.04857 -0.00006 0.00000 -0.00970 -0.00971 0.03886 D18 -3.10152 -0.00013 0.00000 -0.01232 -0.01232 -3.11384 D19 3.05538 0.00009 0.00000 -0.00307 -0.00306 3.05232 D20 -0.09470 0.00003 0.00000 -0.00569 -0.00568 -0.10038 D21 2.90451 -0.00030 0.00000 -0.00720 -0.00719 2.89731 D22 -0.38179 0.00036 0.00000 -0.00518 -0.00518 -0.38698 D23 1.02425 -0.00010 0.00000 0.00941 0.00941 1.03366 D24 -0.09798 -0.00046 0.00000 -0.01424 -0.01423 -0.11222 D25 2.89890 0.00019 0.00000 -0.01222 -0.01222 2.88668 D26 -1.97824 -0.00026 0.00000 0.00237 0.00237 -1.97587 D27 -0.01954 0.00001 0.00000 -0.00350 -0.00350 -0.02305 D28 3.13012 -0.00003 0.00000 -0.00381 -0.00381 3.12631 D29 3.13091 0.00007 0.00000 -0.00078 -0.00077 3.13014 D30 -0.00261 0.00004 0.00000 -0.00108 -0.00108 -0.00369 D31 -0.01158 0.00002 0.00000 0.00773 0.00773 -0.00385 D32 3.13157 0.00007 0.00000 0.01035 0.01035 -3.14127 D33 3.12226 0.00006 0.00000 0.00802 0.00802 3.13028 D34 -0.01777 0.00011 0.00000 0.01063 0.01063 -0.00714 D35 -0.64090 -0.00040 0.00000 -0.04393 -0.04387 -0.68478 D36 -2.82119 -0.00028 0.00000 -0.03908 -0.03913 -2.86033 D37 1.72584 0.00023 0.00000 0.03305 0.03325 1.75910 D38 2.30041 0.00006 0.00000 0.02681 0.02661 2.32702 Item Value Threshold Converged? Maximum Force 0.001241 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.065511 0.001800 NO RMS Displacement 0.016312 0.001200 NO Predicted change in Energy=-4.759746D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.894147 0.449146 -0.057042 2 6 0 -1.773507 1.576759 -0.355876 3 6 0 -1.431979 2.872812 0.224478 4 6 0 -0.259478 2.949497 1.090867 5 6 0 0.524912 1.871278 1.323239 6 6 0 0.197748 0.590280 0.730890 7 1 0 -1.154327 -0.512161 -0.498999 8 1 0 -0.036347 3.919636 1.535787 9 1 0 1.407151 1.928305 1.957026 10 1 0 0.857902 -0.250091 0.946046 11 6 0 -2.953215 1.379530 -1.031832 12 1 0 -3.475755 2.177077 -1.546589 13 1 0 -3.238997 0.398836 -1.390700 14 6 0 -2.265925 3.949030 0.089345 15 1 0 -2.150739 4.845833 0.686234 16 1 0 -3.010300 4.045455 -0.693250 17 8 0 -3.952092 3.122641 1.013090 18 16 0 -4.325477 1.734322 0.812256 19 8 0 -4.125832 0.594431 1.645439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460851 0.000000 3 C 2.498534 1.460550 0.000000 4 C 2.823518 2.503948 1.459887 0.000000 5 C 2.437491 2.861625 2.457594 1.353448 0.000000 6 C 1.353880 2.457651 2.849985 2.429927 1.448747 7 H 1.089555 2.183450 3.472542 3.912991 3.438193 8 H 3.913722 3.476375 2.182466 1.090371 2.134469 9 H 3.397110 3.948378 3.457525 2.137924 1.087789 10 H 2.136539 3.457846 3.939130 3.392179 2.180221 11 C 2.460811 1.373873 2.474341 3.771852 4.229130 12 H 3.445169 2.162366 2.792444 4.230513 4.933028 13 H 2.698054 2.146166 3.463333 4.641291 4.868323 14 C 3.761966 2.463405 1.368200 2.455187 3.691655 15 H 4.632746 3.451831 2.150034 2.708632 4.051279 16 H 4.220936 2.781715 2.169888 3.457054 4.614217 17 O 4.200450 3.001675 2.652412 3.697489 4.658934 18 S 3.765817 2.811034 3.164486 4.252837 4.879153 19 O 3.655590 3.240936 3.803550 4.560985 4.833588 6 7 8 9 10 6 C 0.000000 7 H 2.134504 0.000000 8 H 3.433259 5.003104 0.000000 9 H 2.180912 4.306866 2.495301 0.000000 10 H 1.090101 2.491164 4.305125 2.463567 0.000000 11 C 3.695764 2.664283 4.642512 5.314812 4.592634 12 H 4.604287 3.703846 4.936302 6.014979 5.557424 13 H 4.043391 2.443542 5.587247 5.927330 4.760890 14 C 4.214554 4.635085 2.657833 4.589450 5.303287 15 H 4.860773 5.577249 2.459723 4.773413 5.923502 16 H 4.925239 4.924859 3.718714 5.569575 6.008494 17 O 4.869667 4.829667 4.030071 5.571260 5.875020 18 S 4.666371 4.101495 4.867826 5.849030 5.551865 19 O 4.419249 3.827924 5.271897 5.700019 5.102938 11 12 13 14 15 11 C 0.000000 12 H 1.083561 0.000000 13 H 1.082691 1.800694 0.000000 14 C 2.886474 2.698107 3.967528 0.000000 15 H 3.951072 3.723361 5.027300 1.083421 0.000000 16 H 2.687946 2.106103 3.719754 1.084365 1.811746 17 O 2.866687 2.770008 3.702138 2.092697 2.514179 18 S 2.325862 2.546018 2.795885 3.109547 3.798272 19 O 3.026415 3.621659 3.169050 4.139325 4.784922 16 17 18 19 16 H 0.000000 17 O 2.156422 0.000000 18 S 3.055745 1.451613 0.000000 19 O 4.315489 2.611875 1.425974 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 -1.436301 -1.397264 0.544965 2 6 0 -0.489515 -0.337330 0.882936 3 6 0 -0.754571 0.999080 0.356668 4 6 0 -1.923592 1.180625 -0.498726 5 6 0 -2.772356 0.161596 -0.768914 6 6 0 -2.520686 -1.159417 -0.229973 7 1 0 -1.232811 -2.389376 0.946753 8 1 0 -2.089581 2.179442 -0.903353 9 1 0 -3.651949 0.296800 -1.394470 10 1 0 -3.231053 -1.949363 -0.474274 11 6 0 0.678722 -0.631913 1.543217 12 1 0 1.250278 0.111584 2.086025 13 1 0 0.906287 -1.641572 1.861055 14 6 0 0.143171 2.017032 0.529310 15 1 0 0.079940 2.942311 -0.030745 16 1 0 0.894952 2.037196 1.310504 17 8 0 1.773014 1.128587 -0.436949 18 16 0 2.062880 -0.286565 -0.293758 19 8 0 1.791813 -1.378141 -1.170334 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6577485 0.8127214 0.6912151 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 341.2294422682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-TS-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000249 -0.001046 -0.002848 Ang= 0.35 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) = -0.540054950318E-02 A.U. after 16 cycles NFock= 15 Conv=0.25D-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 -0.000308070 0.000232270 -0.000216887 2 6 0.001076858 0.000487122 0.000584184 3 6 0.000775817 -0.001416522 0.000316406 4 6 -0.000323400 0.000184502 -0.000283580 5 6 0.000059641 -0.000394401 -0.000018198 6 6 0.000259652 0.000227426 0.000158626 7 1 -0.000041648 -0.000024597 0.000068671 8 1 0.000006425 0.000007254 -0.000005236 9 1 0.000013113 0.000001841 -0.000011649 10 1 -0.000011035 -0.000008984 0.000023562 11 6 -0.001003939 -0.000077325 -0.000118883 12 1 -0.000020376 0.000066326 -0.000008221 13 1 0.000037991 -0.000015886 -0.000123040 14 6 -0.000913751 0.000596569 0.000124703 15 1 0.000062621 0.000153397 -0.000125121 16 1 -0.000035241 -0.000005202 -0.000193428 17 8 0.000286131 0.001035764 0.000274776 18 16 0.000282417 -0.000925109 -0.000634110 19 8 -0.000203205 -0.000124442 0.000187427 ------------------------------------------------------------------- Cartesian Forces: Max 0.001416522 RMS 0.000422427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001045214 RMS 0.000278487 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02604 0.00493 0.00673 0.00799 0.01004 Eigenvalues --- 0.01209 0.01834 0.01865 0.02225 0.02279 Eigenvalues --- 0.02402 0.02543 0.02833 0.03042 0.03103 Eigenvalues --- 0.03424 0.05004 0.06810 0.08145 0.08259 Eigenvalues --- 0.09136 0.10380 0.10781 0.10932 0.11138 Eigenvalues --- 0.11256 0.12192 0.14677 0.14811 0.16449 Eigenvalues --- 0.17174 0.22921 0.25814 0.26220 0.26561 Eigenvalues --- 0.26749 0.27353 0.27477 0.27774 0.28005 Eigenvalues --- 0.35158 0.39383 0.40740 0.44310 0.46426 Eigenvalues --- 0.50045 0.60387 0.65348 0.70952 0.71578 Eigenvalues --- 0.83371 Eigenvectors required to have negative eigenvalues: R17 D22 D15 D25 D13 1 -0.73044 -0.32209 0.29749 -0.27094 0.22576 R18 A29 R19 D21 D35 1 -0.15983 -0.11704 0.10772 -0.10192 -0.09679 RFO step: Lambda0=1.954626966D-05 Lambda=-3.53816843D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00886192 RMS(Int)= 0.00004478 Iteration 2 RMS(Cart)= 0.00006917 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76061 -0.00027 0.00000 -0.00036 -0.00037 2.76024 R2 2.55846 0.00023 0.00000 0.00020 0.00020 2.55867 R3 2.05896 0.00000 0.00000 0.00008 0.00008 2.05904 R4 2.76004 -0.00072 0.00000 -0.00029 -0.00029 2.75975 R5 2.59624 0.00097 0.00000 0.00036 0.00036 2.59660 R6 2.75879 -0.00031 0.00000 -0.00041 -0.00041 2.75837 R7 2.58552 0.00093 0.00000 0.00028 0.00028 2.58580 R8 2.55765 0.00023 0.00000 0.00019 0.00019 2.55784 R9 2.06050 0.00001 0.00000 0.00002 0.00002 2.06052 R10 2.73774 -0.00021 0.00000 -0.00013 -0.00013 2.73760 R11 2.05562 0.00000 0.00000 0.00006 0.00006 2.05568 R12 2.05999 0.00000 0.00000 0.00002 0.00002 2.06001 R13 2.04763 0.00006 0.00000 0.00026 0.00026 2.04790 R14 2.04599 0.00005 0.00000 -0.00005 -0.00005 2.04594 R15 2.04737 0.00006 0.00000 -0.00030 -0.00030 2.04707 R16 2.04915 0.00007 0.00000 0.00031 0.00031 2.04946 R17 3.95462 -0.00035 0.00000 0.02371 0.02371 3.97833 R18 4.07505 0.00003 0.00000 0.00704 0.00703 4.08208 R19 2.74315 0.00105 0.00000 -0.00015 -0.00015 2.74300 R20 2.69470 0.00018 0.00000 -0.00046 -0.00046 2.69424 A1 2.12240 -0.00005 0.00000 0.00000 -0.00001 2.12239 A2 2.04240 0.00003 0.00000 0.00029 0.00030 2.04269 A3 2.11838 0.00002 0.00000 -0.00029 -0.00029 2.11810 A4 2.05207 0.00007 0.00000 -0.00009 -0.00010 2.05197 A5 2.10217 0.00021 0.00000 -0.00015 -0.00015 2.10202 A6 2.12196 -0.00029 0.00000 0.00043 0.00044 2.12240 A7 2.06035 0.00023 0.00000 0.00052 0.00051 2.06086 A8 2.11324 -0.00071 0.00000 -0.00074 -0.00074 2.11250 A9 2.10230 0.00048 0.00000 0.00094 0.00094 2.10324 A10 2.12411 -0.00011 0.00000 -0.00027 -0.00028 2.12383 A11 2.04120 0.00006 0.00000 0.00016 0.00016 2.04136 A12 2.11782 0.00006 0.00000 0.00011 0.00011 2.11793 A13 2.09824 -0.00008 0.00000 0.00002 0.00002 2.09826 A14 2.12740 0.00004 0.00000 -0.00006 -0.00006 2.12734 A15 2.05752 0.00004 0.00000 0.00004 0.00004 2.05756 A16 2.10860 -0.00006 0.00000 0.00000 0.00000 2.10860 A17 2.12106 0.00003 0.00000 -0.00006 -0.00006 2.12100 A18 2.05352 0.00003 0.00000 0.00006 0.00006 2.05358 A19 2.14380 -0.00005 0.00000 -0.00042 -0.00042 2.14338 A20 2.11737 0.00002 0.00000 0.00079 0.00079 2.11816 A21 1.96270 0.00000 0.00000 0.00042 0.00042 1.96312 A22 2.13162 0.00020 0.00000 0.00137 0.00137 2.13300 A23 2.16475 -0.00009 0.00000 -0.00086 -0.00087 2.16388 A24 1.70813 -0.00070 0.00000 -0.00183 -0.00184 1.70629 A25 1.97903 -0.00011 0.00000 -0.00021 -0.00021 1.97882 A26 1.74096 0.00056 0.00000 0.00637 0.00637 1.74734 A27 2.12217 -0.00058 0.00000 -0.00618 -0.00619 2.11597 A28 1.99560 -0.00041 0.00000 -0.00816 -0.00815 1.98745 A29 2.27532 0.00010 0.00000 0.00269 0.00269 2.27801 D1 0.00292 -0.00001 0.00000 -0.00721 -0.00721 -0.00429 D2 -3.01391 0.00009 0.00000 -0.00892 -0.00892 -3.02283 D3 -3.13594 -0.00006 0.00000 -0.00883 -0.00883 3.13842 D4 0.13042 0.00004 0.00000 -0.01054 -0.01054 0.11988 D5 0.01373 0.00003 0.00000 0.00108 0.00108 0.01481 D6 -3.13220 -0.00002 0.00000 -0.00032 -0.00032 -3.13252 D7 -3.13072 0.00009 0.00000 0.00277 0.00277 -3.12794 D8 0.00654 0.00004 0.00000 0.00138 0.00138 0.00792 D9 -0.02805 -0.00003 0.00000 0.00907 0.00907 -0.01898 D10 -3.04067 -0.00007 0.00000 0.00261 0.00261 -3.03806 D11 2.98728 -0.00009 0.00000 0.01076 0.01076 2.99803 D12 -0.02534 -0.00013 0.00000 0.00429 0.00429 -0.02104 D13 -2.79318 -0.00005 0.00000 -0.00781 -0.00781 -2.80099 D14 -0.04235 -0.00014 0.00000 -0.00522 -0.00522 -0.04757 D15 0.47825 0.00002 0.00000 -0.00955 -0.00955 0.46870 D16 -3.05410 -0.00007 0.00000 -0.00695 -0.00695 -3.06105 D17 0.03886 0.00005 0.00000 -0.00529 -0.00529 0.03357 D18 -3.11384 0.00002 0.00000 -0.00541 -0.00542 -3.11926 D19 3.05232 -0.00001 0.00000 0.00100 0.00101 3.05333 D20 -0.10038 -0.00003 0.00000 0.00088 0.00088 -0.09950 D21 2.89731 -0.00006 0.00000 0.00789 0.00789 2.90521 D22 -0.38698 -0.00006 0.00000 0.01061 0.01061 -0.37637 D23 1.03366 -0.00033 0.00000 0.00089 0.00089 1.03455 D24 -0.11222 -0.00008 0.00000 0.00131 0.00131 -0.11091 D25 2.88668 -0.00008 0.00000 0.00403 0.00403 2.89071 D26 -1.97587 -0.00035 0.00000 -0.00569 -0.00569 -1.98156 D27 -0.02305 -0.00002 0.00000 -0.00091 -0.00091 -0.02396 D28 3.12631 -0.00002 0.00000 -0.00118 -0.00118 3.12513 D29 3.13014 0.00001 0.00000 -0.00078 -0.00078 3.12936 D30 -0.00369 0.00001 0.00000 -0.00105 -0.00105 -0.00473 D31 -0.00385 -0.00002 0.00000 0.00316 0.00316 -0.00069 D32 -3.14127 0.00003 0.00000 0.00451 0.00451 -3.13676 D33 3.13028 -0.00002 0.00000 0.00342 0.00342 3.13370 D34 -0.00714 0.00003 0.00000 0.00476 0.00476 -0.00237 D35 -0.68478 0.00017 0.00000 -0.00696 -0.00697 -0.69174 D36 -2.86033 0.00001 0.00000 -0.00968 -0.00969 -2.87001 D37 1.75910 0.00028 0.00000 0.02576 0.02575 1.78485 D38 2.32702 0.00021 0.00000 0.02097 0.02098 2.34800 Item Value Threshold Converged? Maximum Force 0.001045 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.045484 0.001800 NO RMS Displacement 0.008880 0.001200 NO Predicted change in Energy=-7.952900D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895946 0.449216 -0.051659 2 6 0 -1.772551 1.577903 -0.353566 3 6 0 -1.430719 2.873467 0.227314 4 6 0 -0.254318 2.951669 1.087894 5 6 0 0.530204 1.873230 1.319392 6 6 0 0.198453 0.590798 0.732898 7 1 0 -1.160759 -0.513890 -0.487007 8 1 0 -0.028205 3.922834 1.529072 9 1 0 1.416097 1.931379 1.948015 10 1 0 0.856433 -0.250642 0.950571 11 6 0 -2.949661 1.382263 -1.034876 12 1 0 -3.472522 2.182458 -1.545475 13 1 0 -3.233346 0.403305 -1.400018 14 6 0 -2.264689 3.949746 0.091348 15 1 0 -2.146869 4.849843 0.682454 16 1 0 -3.014650 4.040990 -0.686746 17 8 0 -3.959214 3.115764 1.021463 18 16 0 -4.328239 1.728140 0.808681 19 8 0 -4.149901 0.584144 1.640653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460657 0.000000 3 C 2.498160 1.460395 0.000000 4 C 2.823568 2.504010 1.459668 0.000000 5 C 2.437519 2.861588 2.457300 1.353549 0.000000 6 C 1.353988 2.457567 2.849630 2.429966 1.448678 7 H 1.089599 2.183505 3.472365 3.913061 3.438136 8 H 3.913784 3.476459 2.182382 1.090379 2.134634 9 H 3.397211 3.948378 3.457267 2.138009 1.087821 10 H 2.136608 3.457731 3.938809 3.392259 2.180204 11 C 2.460699 1.374062 2.474672 3.772806 4.230022 12 H 3.445919 2.162414 2.790920 4.228848 4.932028 13 H 2.698819 2.146781 3.464012 4.643111 4.870337 14 C 3.761333 2.462882 1.368346 2.455780 3.692078 15 H 4.633492 3.452396 2.150834 2.710940 4.053718 16 H 4.218186 2.778600 2.169667 3.457658 4.614083 17 O 4.200676 3.006196 2.661328 3.709123 4.667711 18 S 3.762509 2.811571 3.169446 4.262841 4.887366 19 O 3.670198 3.258261 3.825242 4.591980 4.865011 6 7 8 9 10 6 C 0.000000 7 H 2.134469 0.000000 8 H 3.433327 5.003176 0.000000 9 H 2.180900 4.306839 2.495478 0.000000 10 H 1.090110 2.490982 4.305247 2.463602 0.000000 11 C 3.696222 2.663780 4.643623 5.315920 4.592899 12 H 4.604391 3.706062 4.934072 6.013826 5.557883 13 H 4.044964 2.443451 5.589239 5.929727 4.762269 14 C 4.214403 4.634350 2.658879 4.590120 5.303106 15 H 4.862360 5.577605 2.462690 4.776379 5.925087 16 H 4.923743 4.921762 3.720573 5.569914 6.007012 17 O 4.872875 4.825061 4.044979 5.581687 5.876067 18 S 4.668001 4.091264 4.881182 5.859760 5.551264 19 O 4.442099 3.829829 5.305438 5.734967 5.122154 11 12 13 14 15 11 C 0.000000 12 H 1.083701 0.000000 13 H 1.082666 1.801041 0.000000 14 C 2.886094 2.694691 3.967331 0.000000 15 H 3.951938 3.719673 5.028800 1.083264 0.000000 16 H 2.682210 2.097905 3.713401 1.084526 1.811627 17 O 2.872761 2.774364 3.707814 2.105244 2.531117 18 S 2.327835 2.545724 2.798631 3.115821 3.810425 19 O 3.039083 3.628341 3.180953 4.157120 4.808999 16 17 18 19 16 H 0.000000 17 O 2.160143 0.000000 18 S 3.051409 1.451535 0.000000 19 O 4.319185 2.613208 1.425730 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 -1.429436 -1.401705 0.541096 2 6 0 -0.491317 -0.334950 0.880930 3 6 0 -0.763372 0.998527 0.351230 4 6 0 -1.936368 1.173628 -0.499682 5 6 0 -2.779569 0.149296 -0.767735 6 6 0 -2.516842 -1.170741 -0.231876 7 1 0 -1.216499 -2.393714 0.938340 8 1 0 -2.110239 2.171784 -0.902647 9 1 0 -3.662878 0.279677 -1.389120 10 1 0 -3.220650 -1.966048 -0.477806 11 6 0 0.675392 -0.620448 1.548260 12 1 0 1.242929 0.129952 2.086041 13 1 0 0.906086 -1.626635 1.874651 14 6 0 0.128789 2.021634 0.523483 15 1 0 0.058686 2.948661 -0.032547 16 1 0 0.885027 2.042062 1.300582 17 8 0 1.772139 1.132214 -0.446252 18 16 0 2.065160 -0.280603 -0.288004 19 8 0 1.821776 -1.380656 -1.161706 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6571681 0.8096435 0.6882905 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9885332301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-TS-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001728 0.000856 -0.002345 Ang= 0.35 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) = -0.540639744969E-02 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046549 -0.000046077 0.000054146 2 6 -0.000117015 -0.000099448 -0.000065062 3 6 -0.000164244 0.000202274 0.000014089 4 6 0.000061446 -0.000015832 0.000059325 5 6 -0.000004512 0.000055232 0.000001663 6 6 -0.000040202 -0.000040767 -0.000016407 7 1 0.000013952 0.000005622 -0.000023233 8 1 -0.000007902 -0.000001832 0.000007656 9 1 -0.000007270 -0.000003949 0.000010022 10 1 0.000007786 0.000004507 -0.000011125 11 6 0.000170040 -0.000001560 0.000012106 12 1 -0.000011265 0.000004604 -0.000003764 13 1 -0.000021679 -0.000000841 0.000025035 14 6 0.000228549 0.000025603 -0.000110218 15 1 0.000007916 0.000009869 -0.000033768 16 1 -0.000053275 -0.000005501 0.000057224 17 8 0.000103147 -0.000227885 -0.000010271 18 16 -0.000340756 0.000096922 0.000162556 19 8 0.000128733 0.000039060 -0.000129973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340756 RMS 0.000090898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000285809 RMS 0.000070178 Search for a saddle point. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02827 0.00423 0.00748 0.00796 0.01012 Eigenvalues --- 0.01237 0.01810 0.01873 0.02226 0.02279 Eigenvalues --- 0.02444 0.02582 0.02835 0.03044 0.03106 Eigenvalues --- 0.03413 0.05176 0.06811 0.08157 0.08264 Eigenvalues --- 0.09138 0.10381 0.10781 0.10932 0.11138 Eigenvalues --- 0.11256 0.12203 0.14678 0.14813 0.16454 Eigenvalues --- 0.17185 0.22923 0.25817 0.26220 0.26559 Eigenvalues --- 0.26749 0.27357 0.27477 0.27778 0.28005 Eigenvalues --- 0.35270 0.39387 0.40749 0.44346 0.46488 Eigenvalues --- 0.50048 0.60391 0.65349 0.70954 0.71579 Eigenvalues --- 0.83375 Eigenvectors required to have negative eigenvalues: R17 D22 D15 D25 D13 1 -0.72755 -0.32408 0.29850 -0.26901 0.22552 R18 A29 R19 D11 D21 1 -0.16734 -0.11837 0.10963 -0.10728 -0.10454 RFO step: Lambda0=1.333706716D-06 Lambda=-7.32207377D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00406924 RMS(Int)= 0.00002451 Iteration 2 RMS(Cart)= 0.00003635 RMS(Int)= 0.00000361 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76024 0.00006 0.00000 -0.00022 -0.00022 2.76002 R2 2.55867 -0.00004 0.00000 0.00011 0.00011 2.55877 R3 2.05904 0.00000 0.00000 0.00002 0.00002 2.05907 R4 2.75975 0.00013 0.00000 -0.00029 -0.00029 2.75945 R5 2.59660 -0.00013 0.00000 0.00056 0.00056 2.59716 R6 2.75837 0.00008 0.00000 -0.00011 -0.00011 2.75827 R7 2.58580 -0.00009 0.00000 0.00037 0.00037 2.58617 R8 2.55784 -0.00003 0.00000 0.00011 0.00011 2.55795 R9 2.06052 0.00000 0.00000 -0.00002 -0.00002 2.06049 R10 2.73760 0.00003 0.00000 -0.00013 -0.00013 2.73748 R11 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05567 R12 2.06001 0.00000 0.00000 0.00001 0.00001 2.06002 R13 2.04790 0.00001 0.00000 0.00005 0.00005 2.04795 R14 2.04594 0.00000 0.00000 0.00011 0.00011 2.04605 R15 2.04707 -0.00001 0.00000 0.00006 0.00006 2.04714 R16 2.04946 0.00004 0.00000 0.00009 0.00009 2.04955 R17 3.97833 0.00011 0.00000 -0.00721 -0.00721 3.97112 R18 4.08208 0.00000 0.00000 -0.00191 -0.00191 4.08017 R19 2.74300 -0.00008 0.00000 0.00078 0.00078 2.74379 R20 2.69424 -0.00009 0.00000 0.00035 0.00035 2.69459 A1 2.12239 0.00001 0.00000 -0.00011 -0.00011 2.12228 A2 2.04269 -0.00001 0.00000 0.00007 0.00007 2.04276 A3 2.11810 0.00000 0.00000 0.00004 0.00004 2.11814 A4 2.05197 0.00000 0.00000 0.00009 0.00009 2.05206 A5 2.10202 -0.00003 0.00000 0.00030 0.00030 2.10232 A6 2.12240 0.00003 0.00000 -0.00041 -0.00041 2.12199 A7 2.06086 -0.00006 0.00000 0.00013 0.00013 2.06099 A8 2.11250 0.00022 0.00000 -0.00017 -0.00017 2.11233 A9 2.10324 -0.00015 0.00000 -0.00008 -0.00008 2.10316 A10 2.12383 0.00003 0.00000 -0.00014 -0.00014 2.12369 A11 2.04136 -0.00002 0.00000 0.00012 0.00012 2.04148 A12 2.11793 -0.00001 0.00000 0.00003 0.00003 2.11796 A13 2.09826 0.00002 0.00000 0.00000 0.00000 2.09826 A14 2.12734 -0.00001 0.00000 -0.00004 -0.00004 2.12731 A15 2.05756 -0.00001 0.00000 0.00004 0.00004 2.05759 A16 2.10860 0.00000 0.00000 0.00004 0.00004 2.10864 A17 2.12100 0.00000 0.00000 -0.00007 -0.00007 2.12092 A18 2.05358 0.00000 0.00000 0.00003 0.00003 2.05361 A19 2.14338 0.00001 0.00000 -0.00043 -0.00043 2.14295 A20 2.11816 0.00001 0.00000 -0.00042 -0.00042 2.11774 A21 1.96312 -0.00001 0.00000 -0.00018 -0.00019 1.96293 A22 2.13300 -0.00011 0.00000 -0.00029 -0.00029 2.13271 A23 2.16388 0.00008 0.00000 0.00032 0.00032 2.16420 A24 1.70629 0.00002 0.00000 -0.00312 -0.00312 1.70317 A25 1.97882 0.00003 0.00000 -0.00014 -0.00014 1.97868 A26 1.74734 0.00001 0.00000 0.00215 0.00214 1.74948 A27 2.11597 0.00023 0.00000 0.00463 0.00463 2.12060 A28 1.98745 0.00010 0.00000 -0.00197 -0.00197 1.98548 A29 2.27801 0.00003 0.00000 -0.00103 -0.00103 2.27698 D1 -0.00429 0.00001 0.00000 -0.00070 -0.00070 -0.00499 D2 -3.02283 -0.00001 0.00000 -0.00056 -0.00056 -3.02339 D3 3.13842 0.00002 0.00000 -0.00039 -0.00039 3.13802 D4 0.11988 0.00001 0.00000 -0.00025 -0.00025 0.11963 D5 0.01481 0.00000 0.00000 0.00026 0.00026 0.01507 D6 -3.13252 0.00001 0.00000 0.00046 0.00046 -3.13206 D7 -3.12794 -0.00002 0.00000 -0.00006 -0.00006 -3.12801 D8 0.00792 -0.00001 0.00000 0.00014 0.00014 0.00805 D9 -0.01898 0.00000 0.00000 0.00094 0.00094 -0.01804 D10 -3.03806 0.00002 0.00000 0.00201 0.00201 -3.03604 D11 2.99803 0.00001 0.00000 0.00085 0.00085 2.99889 D12 -0.02104 0.00003 0.00000 0.00192 0.00192 -0.01912 D13 -2.80099 0.00000 0.00000 0.00310 0.00310 -2.79789 D14 -0.04757 0.00003 0.00000 -0.00022 -0.00022 -0.04779 D15 0.46870 -0.00001 0.00000 0.00322 0.00322 0.47192 D16 -3.06105 0.00002 0.00000 -0.00011 -0.00011 -3.06116 D17 0.03357 0.00000 0.00000 -0.00081 -0.00081 0.03277 D18 -3.11926 0.00000 0.00000 -0.00013 -0.00013 -3.11939 D19 3.05333 0.00000 0.00000 -0.00188 -0.00188 3.05145 D20 -0.09950 0.00001 0.00000 -0.00120 -0.00120 -0.10070 D21 2.90521 0.00000 0.00000 0.00097 0.00097 2.90618 D22 -0.37637 0.00006 0.00000 -0.00001 -0.00001 -0.37638 D23 1.03455 0.00001 0.00000 0.00062 0.00062 1.03517 D24 -0.11091 0.00001 0.00000 0.00205 0.00205 -0.10886 D25 2.89071 0.00008 0.00000 0.00107 0.00107 2.89177 D26 -1.98156 0.00003 0.00000 0.00170 0.00170 -1.97986 D27 -0.02396 0.00001 0.00000 0.00036 0.00036 -0.02360 D28 3.12513 0.00001 0.00000 0.00058 0.00058 3.12571 D29 3.12936 0.00000 0.00000 -0.00034 -0.00034 3.12902 D30 -0.00473 0.00000 0.00000 -0.00013 -0.00013 -0.00486 D31 -0.00069 0.00000 0.00000 -0.00008 -0.00008 -0.00076 D32 -3.13676 -0.00001 0.00000 -0.00027 -0.00027 -3.13703 D33 3.13370 0.00000 0.00000 -0.00028 -0.00028 3.13342 D34 -0.00237 -0.00001 0.00000 -0.00047 -0.00047 -0.00285 D35 -0.69174 -0.00029 0.00000 -0.01334 -0.01334 -0.70508 D36 -2.87001 -0.00018 0.00000 -0.01268 -0.01268 -2.88269 D37 1.78485 -0.00018 0.00000 0.00033 0.00035 1.78520 D38 2.34800 -0.00016 0.00000 -0.00049 -0.00051 2.34749 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.022745 0.001800 NO RMS Displacement 0.004055 0.001200 NO Predicted change in Energy=-2.994055D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897292 0.449264 -0.049343 2 6 0 -1.773119 1.578142 -0.352237 3 6 0 -1.430407 2.874007 0.227057 4 6 0 -0.253167 2.952884 1.086331 5 6 0 0.530843 1.874194 1.318721 6 6 0 0.197843 0.591257 0.734209 7 1 0 -1.163019 -0.514247 -0.483264 8 1 0 -0.026303 3.924416 1.526283 9 1 0 1.417103 1.932595 1.946792 10 1 0 0.855551 -0.250292 0.952310 11 6 0 -2.950934 1.382924 -1.033052 12 1 0 -3.471427 2.182875 -1.546499 13 1 0 -3.235256 0.403690 -1.397121 14 6 0 -2.265113 3.950067 0.091911 15 1 0 -2.145653 4.850874 0.681667 16 1 0 -3.016737 4.040816 -0.684702 17 8 0 -3.950756 3.112624 1.026416 18 16 0 -4.331072 1.728764 0.806312 19 8 0 -4.151488 0.577763 1.628617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460541 0.000000 3 C 2.497996 1.460240 0.000000 4 C 2.823609 2.503927 1.459612 0.000000 5 C 2.437538 2.861466 2.457205 1.353606 0.000000 6 C 1.354045 2.457437 2.849447 2.429956 1.448610 7 H 1.089611 2.183456 3.472221 3.913113 3.438163 8 H 3.913809 3.476379 2.182397 1.090366 2.134690 9 H 3.397241 3.948251 3.457175 2.138033 1.087815 10 H 2.136621 3.457589 3.938635 3.392279 2.180168 11 C 2.461066 1.374360 2.474511 3.772864 4.230242 12 H 3.445729 2.162455 2.790865 4.228700 4.931829 13 H 2.699010 2.146850 3.463799 4.643143 4.870491 14 C 3.761184 2.462794 1.368541 2.455844 3.692111 15 H 4.633243 3.452320 2.150872 2.710649 4.053405 16 H 4.218409 2.778828 2.170067 3.457958 4.614464 17 O 4.192181 2.999570 2.654820 3.701522 4.658742 18 S 3.762992 2.812125 3.171905 4.266871 4.891005 19 O 3.663584 3.252872 3.826407 4.596975 4.868366 6 7 8 9 10 6 C 0.000000 7 H 2.134555 0.000000 8 H 3.433303 5.003212 0.000000 9 H 2.180857 4.306882 2.495515 0.000000 10 H 1.090116 2.491018 4.305264 2.463601 0.000000 11 C 3.696585 2.664238 4.643581 5.316140 4.593298 12 H 4.604174 3.705898 4.933948 6.013605 5.557616 13 H 4.045234 2.443749 5.589203 5.929903 4.762586 14 C 4.214297 4.634170 2.659014 4.590152 5.303004 15 H 4.862003 5.577378 2.462387 4.775994 5.924725 16 H 4.924053 4.921935 3.720848 5.570305 6.007332 17 O 4.863491 4.817136 4.038589 5.572563 5.866454 18 S 4.670138 4.090313 4.885723 5.863766 5.553291 19 O 4.440363 3.818831 5.312976 5.739861 5.119913 11 12 13 14 15 11 C 0.000000 12 H 1.083727 0.000000 13 H 1.082721 1.800997 0.000000 14 C 2.885500 2.694911 3.966759 0.000000 15 H 3.951633 3.720298 5.028522 1.083298 0.000000 16 H 2.681430 2.097947 3.712678 1.084575 1.811614 17 O 2.869305 2.777424 3.704564 2.101428 2.529576 18 S 2.325434 2.545767 2.794951 3.116527 3.813025 19 O 3.028877 3.622186 3.166208 4.158402 4.814516 16 17 18 19 16 H 0.000000 17 O 2.159134 0.000000 18 S 3.048965 1.451949 0.000000 19 O 4.316462 2.613132 1.425917 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 -1.424864 -1.404421 0.538405 2 6 0 -0.489263 -0.335906 0.879151 3 6 0 -0.765298 0.997733 0.352357 4 6 0 -1.940262 1.171868 -0.495938 5 6 0 -2.781227 0.145854 -0.764867 6 6 0 -2.514185 -1.174574 -0.232300 7 1 0 -1.208716 -2.396718 0.933221 8 1 0 -2.117204 2.170352 -0.896711 9 1 0 -3.665748 0.275240 -1.384725 10 1 0 -3.216415 -1.971171 -0.478596 11 6 0 0.679377 -0.619236 1.544635 12 1 0 1.243607 0.131624 2.085298 13 1 0 0.912973 -1.625492 1.868932 14 6 0 0.125750 2.022222 0.523702 15 1 0 0.051697 2.950283 -0.030152 16 1 0 0.884335 2.043001 1.298569 17 8 0 1.760814 1.133955 -0.452795 18 16 0 2.068255 -0.275534 -0.288540 19 8 0 1.824591 -1.382681 -1.153463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6588878 0.8103679 0.6880817 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 341.0575567155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-TS-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000155 -0.000281 -0.000946 Ang= 0.11 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) = -0.540670873841E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-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 -0.000009049 0.000009577 -0.000017337 2 6 0.000005345 0.000017715 0.000054336 3 6 0.000073247 -0.000057717 -0.000024652 4 6 -0.000022015 -0.000007436 0.000000464 5 6 0.000007902 -0.000015096 -0.000008533 6 6 0.000011259 0.000009918 0.000018152 7 1 0.000003288 0.000003595 -0.000007420 8 1 0.000001394 -0.000000673 -0.000001970 9 1 -0.000003116 -0.000001679 0.000004333 10 1 0.000000619 0.000001079 -0.000000523 11 6 -0.000127338 0.000002398 -0.000041850 12 1 0.000008380 -0.000004892 -0.000001086 13 1 0.000002268 -0.000002942 0.000003268 14 6 -0.000057572 -0.000035502 0.000024992 15 1 -0.000025912 -0.000012366 0.000017072 16 1 0.000032193 0.000013385 -0.000005874 17 8 -0.000146637 0.000146438 0.000001665 18 16 0.000301610 -0.000046484 -0.000068641 19 8 -0.000055866 -0.000019318 0.000053605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301610 RMS 0.000057349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000336530 RMS 0.000071434 Search for a saddle point. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02926 0.00313 0.00781 0.00811 0.01010 Eigenvalues --- 0.01239 0.01826 0.01891 0.02233 0.02295 Eigenvalues --- 0.02503 0.02702 0.02886 0.03061 0.03120 Eigenvalues --- 0.03435 0.05946 0.06897 0.08162 0.08334 Eigenvalues --- 0.09141 0.10382 0.10781 0.10932 0.11138 Eigenvalues --- 0.11256 0.12357 0.14678 0.14815 0.16472 Eigenvalues --- 0.17324 0.22951 0.25855 0.26221 0.26561 Eigenvalues --- 0.26755 0.27360 0.27477 0.27787 0.28006 Eigenvalues --- 0.35523 0.39395 0.40758 0.44393 0.46663 Eigenvalues --- 0.50128 0.60513 0.65350 0.70961 0.71586 Eigenvalues --- 0.83463 Eigenvectors required to have negative eigenvalues: R17 D22 D15 D25 D13 1 -0.73647 -0.30683 0.29987 -0.25467 0.23015 R18 A29 R19 D35 R5 1 -0.17124 -0.12192 0.11220 -0.09808 0.09009 RFO step: Lambda0=3.719745454D-07 Lambda=-3.52538306D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00346015 RMS(Int)= 0.00000991 Iteration 2 RMS(Cart)= 0.00001891 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76002 -0.00001 0.00000 0.00011 0.00011 2.76014 R2 2.55877 0.00003 0.00000 -0.00005 -0.00005 2.55872 R3 2.05907 0.00000 0.00000 -0.00002 -0.00002 2.05905 R4 2.75945 -0.00001 0.00000 0.00016 0.00016 2.75962 R5 2.59716 0.00012 0.00000 -0.00021 -0.00021 2.59695 R6 2.75827 -0.00002 0.00000 0.00008 0.00008 2.75835 R7 2.58617 0.00000 0.00000 -0.00017 -0.00017 2.58599 R8 2.55795 0.00001 0.00000 -0.00006 -0.00006 2.55789 R9 2.06049 0.00000 0.00000 0.00001 0.00001 2.06050 R10 2.73748 0.00000 0.00000 0.00006 0.00006 2.73754 R11 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 R12 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R13 2.04795 -0.00001 0.00000 -0.00002 -0.00002 2.04793 R14 2.04605 0.00000 0.00000 -0.00004 -0.00004 2.04600 R15 2.04714 0.00000 0.00000 0.00000 0.00000 2.04713 R16 2.04955 -0.00006 0.00000 -0.00008 -0.00008 2.04947 R17 3.97112 -0.00014 0.00000 0.00214 0.00214 3.97326 R18 4.08017 0.00005 0.00000 0.00169 0.00169 4.08186 R19 2.74379 0.00000 0.00000 -0.00026 -0.00026 2.74353 R20 2.69459 0.00004 0.00000 -0.00010 -0.00010 2.69449 A1 2.12228 0.00000 0.00000 0.00005 0.00005 2.12233 A2 2.04276 0.00000 0.00000 -0.00006 -0.00006 2.04270 A3 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A4 2.05206 -0.00002 0.00000 -0.00002 -0.00002 2.05204 A5 2.10232 0.00003 0.00000 -0.00010 -0.00010 2.10222 A6 2.12199 -0.00001 0.00000 0.00011 0.00011 2.12210 A7 2.06099 0.00005 0.00000 -0.00012 -0.00012 2.06087 A8 2.11233 -0.00019 0.00000 0.00014 0.00014 2.11247 A9 2.10316 0.00014 0.00000 -0.00001 -0.00001 2.10315 A10 2.12369 -0.00003 0.00000 0.00008 0.00008 2.12378 A11 2.04148 0.00001 0.00000 -0.00007 -0.00007 2.04141 A12 2.11796 0.00001 0.00000 -0.00002 -0.00002 2.11794 A13 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A14 2.12731 0.00000 0.00000 0.00002 0.00002 2.12732 A15 2.05759 0.00000 0.00000 -0.00002 -0.00002 2.05757 A16 2.10864 0.00001 0.00000 -0.00002 -0.00002 2.10862 A17 2.12092 0.00000 0.00000 0.00004 0.00004 2.12096 A18 2.05361 0.00000 0.00000 -0.00002 -0.00002 2.05359 A19 2.14295 0.00000 0.00000 0.00026 0.00026 2.14321 A20 2.11774 0.00000 0.00000 0.00012 0.00012 2.11787 A21 1.96293 0.00000 0.00000 0.00005 0.00005 1.96298 A22 2.13271 0.00013 0.00000 0.00003 0.00003 2.13274 A23 2.16420 -0.00003 0.00000 -0.00001 -0.00001 2.16419 A24 1.70317 -0.00022 0.00000 0.00116 0.00116 1.70433 A25 1.97868 -0.00009 0.00000 0.00004 0.00004 1.97872 A26 1.74948 0.00007 0.00000 -0.00162 -0.00162 1.74786 A27 2.12060 -0.00034 0.00000 -0.00206 -0.00206 2.11854 A28 1.98548 -0.00015 0.00000 0.00217 0.00217 1.98766 A29 2.27698 0.00000 0.00000 0.00015 0.00015 2.27713 D1 -0.00499 0.00001 0.00000 0.00184 0.00184 -0.00315 D2 -3.02339 0.00001 0.00000 0.00194 0.00194 -3.02145 D3 3.13802 0.00001 0.00000 0.00181 0.00181 3.13983 D4 0.11963 0.00001 0.00000 0.00191 0.00191 0.12153 D5 0.01507 0.00000 0.00000 -0.00031 -0.00031 0.01475 D6 -3.13206 0.00000 0.00000 -0.00027 -0.00027 -3.13232 D7 -3.12801 0.00000 0.00000 -0.00028 -0.00028 -3.12829 D8 0.00805 0.00000 0.00000 -0.00023 -0.00023 0.00782 D9 -0.01804 -0.00002 0.00000 -0.00241 -0.00241 -0.02044 D10 -3.03604 -0.00001 0.00000 -0.00254 -0.00254 -3.03859 D11 2.99889 -0.00002 0.00000 -0.00252 -0.00252 2.99636 D12 -0.01912 -0.00001 0.00000 -0.00266 -0.00266 -0.02178 D13 -2.79789 0.00001 0.00000 -0.00075 -0.00075 -2.79864 D14 -0.04779 0.00000 0.00000 0.00062 0.00062 -0.04717 D15 0.47192 0.00001 0.00000 -0.00064 -0.00064 0.47127 D16 -3.06116 0.00000 0.00000 0.00073 0.00073 -3.06044 D17 0.03277 0.00002 0.00000 0.00158 0.00158 0.03435 D18 -3.11939 0.00001 0.00000 0.00130 0.00130 -3.11809 D19 3.05145 -0.00002 0.00000 0.00173 0.00173 3.05318 D20 -0.10070 -0.00002 0.00000 0.00144 0.00144 -0.09926 D21 2.90618 -0.00005 0.00000 -0.00085 -0.00085 2.90533 D22 -0.37638 0.00000 0.00000 -0.00035 -0.00035 -0.37673 D23 1.03517 -0.00003 0.00000 0.00032 0.00032 1.03549 D24 -0.10886 -0.00003 0.00000 -0.00098 -0.00098 -0.10984 D25 2.89177 0.00002 0.00000 -0.00048 -0.00048 2.89129 D26 -1.97986 -0.00001 0.00000 0.00019 0.00019 -1.97967 D27 -0.02360 0.00000 0.00000 -0.00004 -0.00004 -0.02364 D28 3.12571 0.00000 0.00000 -0.00009 -0.00009 3.12562 D29 3.12902 0.00000 0.00000 0.00026 0.00026 3.12928 D30 -0.00486 0.00000 0.00000 0.00021 0.00021 -0.00465 D31 -0.00076 0.00000 0.00000 -0.00063 -0.00063 -0.00139 D32 -3.13703 0.00000 0.00000 -0.00068 -0.00068 -3.13771 D33 3.13342 -0.00001 0.00000 -0.00058 -0.00058 3.13284 D34 -0.00285 0.00000 0.00000 -0.00063 -0.00063 -0.00348 D35 -0.70508 0.00027 0.00000 0.00858 0.00858 -0.69650 D36 -2.88269 0.00019 0.00000 0.00865 0.00865 -2.87404 D37 1.78520 0.00009 0.00000 -0.00522 -0.00521 1.77999 D38 2.34749 0.00005 0.00000 -0.00425 -0.00426 2.34322 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.014710 0.001800 NO RMS Displacement 0.003467 0.001200 NO Predicted change in Energy=-1.576719D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896487 0.449312 -0.051634 2 6 0 -1.773184 1.577924 -0.353287 3 6 0 -1.430934 2.873635 0.226845 4 6 0 -0.255022 2.951755 1.088076 5 6 0 0.529190 1.873168 1.320086 6 6 0 0.197761 0.590878 0.733185 7 1 0 -1.160917 -0.513631 -0.487575 8 1 0 -0.029198 3.922819 1.529608 9 1 0 1.414489 1.931114 1.949555 10 1 0 0.855954 -0.250477 0.950550 11 6 0 -2.951140 1.382355 -1.033529 12 1 0 -3.473004 2.182225 -1.545693 13 1 0 -3.235371 0.403124 -1.397611 14 6 0 -2.264767 3.950103 0.090500 15 1 0 -2.146339 4.850432 0.681188 16 1 0 -3.014749 4.041553 -0.687558 17 8 0 -3.954414 3.115218 1.022601 18 16 0 -4.328143 1.728735 0.808700 19 8 0 -4.144128 0.582375 1.636401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460602 0.000000 3 C 2.498104 1.460327 0.000000 4 C 2.823586 2.503948 1.459654 0.000000 5 C 2.437526 2.861516 2.457274 1.353576 0.000000 6 C 1.354017 2.457501 2.849563 2.429959 1.448642 7 H 1.089600 2.183463 3.472301 3.913084 3.438155 8 H 3.913791 3.476394 2.182394 1.090372 2.134659 9 H 3.397220 3.948301 3.457240 2.138018 1.087816 10 H 2.136616 3.457661 3.938742 3.392267 2.180184 11 C 2.460952 1.374248 2.474568 3.772702 4.230024 12 H 3.445814 2.162498 2.791055 4.228986 4.932115 13 H 2.698920 2.146802 3.463852 4.642913 4.870198 14 C 3.761373 2.462891 1.368449 2.455796 3.692119 15 H 4.633467 3.452345 2.150804 2.710647 4.053486 16 H 4.218486 2.778972 2.169939 3.457836 4.614329 17 O 4.196660 3.002350 2.656980 3.703581 4.661962 18 S 3.762095 2.810831 3.169097 4.261942 4.886314 19 O 3.662559 3.251362 3.820752 4.586913 4.858612 6 7 8 9 10 6 C 0.000000 7 H 2.134527 0.000000 8 H 3.433311 5.003189 0.000000 9 H 2.180874 4.306866 2.495491 0.000000 10 H 1.090112 2.491029 4.305253 2.463597 0.000000 11 C 3.696390 2.664156 4.643423 5.315886 4.593112 12 H 4.604366 3.705806 4.934262 6.013934 5.557801 13 H 4.044990 2.443761 5.588954 5.929542 4.762352 14 C 4.214438 4.634391 2.658862 4.590134 5.303157 15 H 4.862233 5.577655 2.462228 4.776051 5.924998 16 H 4.924012 4.922031 3.720677 5.570141 6.007268 17 O 4.867917 4.822117 4.039381 5.575524 5.871350 18 S 4.667358 4.091437 4.880025 5.858356 5.550880 19 O 4.434848 3.822572 5.301191 5.728472 5.115160 11 12 13 14 15 11 C 0.000000 12 H 1.083718 0.000000 13 H 1.082698 1.800999 0.000000 14 C 2.885807 2.694876 3.967065 0.000000 15 H 3.951648 3.719996 5.028513 1.083296 0.000000 16 H 2.682364 2.098450 3.713625 1.084532 1.811598 17 O 2.870026 2.774593 3.705388 2.102559 2.529163 18 S 2.325925 2.545601 2.796284 3.115736 3.810712 19 O 3.031784 3.624313 3.172254 4.154925 4.808317 16 17 18 19 16 H 0.000000 17 O 2.160026 0.000000 18 S 3.051708 1.451814 0.000000 19 O 4.317661 2.613051 1.425865 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 -1.428005 -1.401733 0.541510 2 6 0 -0.489554 -0.335150 0.880729 3 6 0 -0.762341 0.998603 0.352294 4 6 0 -1.935415 1.173853 -0.498455 5 6 0 -2.778513 0.149457 -0.766722 6 6 0 -2.515769 -1.170572 -0.230950 7 1 0 -1.215196 -2.393684 0.938969 8 1 0 -2.109252 2.172008 -0.901417 9 1 0 -3.661652 0.279806 -1.388347 10 1 0 -3.219963 -1.965721 -0.476298 11 6 0 0.678435 -0.620769 1.546147 12 1 0 1.245334 0.129157 2.085295 13 1 0 0.909851 -1.627303 1.871064 14 6 0 0.129828 2.021833 0.524597 15 1 0 0.058781 2.949247 -0.030729 16 1 0 0.886612 2.042260 1.301172 17 8 0 1.767592 1.132064 -0.448436 18 16 0 2.065454 -0.279960 -0.289597 19 8 0 1.815689 -1.382005 -1.159197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575818 0.8108607 0.6889690 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 341.0714181980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-TS-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000143 -0.000084 0.000978 Ang= -0.11 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) = -0.540820704146E-02 A.U. after 14 cycles NFock= 13 Conv=0.83D-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 -0.000015864 0.000007868 -0.000006796 2 6 0.000062472 0.000010201 0.000032026 3 6 0.000035787 -0.000048342 -0.000007278 4 6 -0.000011791 0.000007014 -0.000006044 5 6 0.000002869 -0.000016461 -0.000002897 6 6 0.000009940 0.000009250 0.000011931 7 1 0.000001570 0.000000936 -0.000002447 8 1 0.000000031 0.000000136 -0.000000392 9 1 -0.000002556 -0.000001429 0.000003854 10 1 0.000001685 0.000000845 -0.000001995 11 6 -0.000061926 0.000000055 -0.000012000 12 1 0.000001926 0.000002554 -0.000006883 13 1 -0.000000242 -0.000003169 -0.000002107 14 6 -0.000030982 0.000017401 0.000016193 15 1 -0.000004051 0.000008924 -0.000013700 16 1 -0.000011156 -0.000008302 0.000008345 17 8 0.000012055 0.000056979 0.000017184 18 16 0.000022645 -0.000032384 -0.000046235 19 8 -0.000012415 -0.000012076 0.000019239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062472 RMS 0.000020571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062106 RMS 0.000012972 Search for a saddle point. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03212 0.00497 0.00740 0.00814 0.00999 Eigenvalues --- 0.01233 0.01829 0.01889 0.02236 0.02297 Eigenvalues --- 0.02507 0.02692 0.02866 0.03062 0.03162 Eigenvalues --- 0.03429 0.06052 0.06941 0.08184 0.08353 Eigenvalues --- 0.09142 0.10384 0.10781 0.10932 0.11139 Eigenvalues --- 0.11256 0.12381 0.14678 0.14816 0.16475 Eigenvalues --- 0.17354 0.22949 0.25859 0.26221 0.26560 Eigenvalues --- 0.26755 0.27361 0.27477 0.27789 0.28006 Eigenvalues --- 0.35627 0.39404 0.40769 0.44450 0.46720 Eigenvalues --- 0.50140 0.60492 0.65350 0.70966 0.71584 Eigenvalues --- 0.83462 Eigenvectors required to have negative eigenvalues: R17 D15 D22 D25 D13 1 -0.73577 0.30792 -0.29965 -0.24062 0.23872 R18 A29 R19 D11 R5 1 -0.17844 -0.12616 0.11511 -0.09753 0.09307 RFO step: Lambda0=3.867452505D-08 Lambda=-1.29145332D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046264 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76014 -0.00001 0.00000 -0.00001 -0.00001 2.76012 R2 2.55872 0.00001 0.00000 0.00000 0.00000 2.55872 R3 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R4 2.75962 -0.00002 0.00000 0.00004 0.00004 2.75966 R5 2.59695 0.00006 0.00000 0.00002 0.00002 2.59697 R6 2.75835 -0.00001 0.00000 0.00001 0.00001 2.75836 R7 2.58599 0.00004 0.00000 -0.00003 -0.00003 2.58596 R8 2.55789 0.00001 0.00000 0.00000 0.00000 2.55789 R9 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R10 2.73754 -0.00001 0.00000 0.00000 0.00000 2.73754 R11 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R14 2.04600 0.00000 0.00000 0.00001 0.00001 2.04601 R15 2.04713 0.00000 0.00000 -0.00003 -0.00003 2.04710 R16 2.04947 0.00000 0.00000 0.00000 0.00000 2.04947 R17 3.97326 -0.00001 0.00000 0.00086 0.00086 3.97412 R18 4.08186 -0.00001 0.00000 -0.00047 -0.00047 4.08139 R19 2.74353 0.00004 0.00000 -0.00003 -0.00003 2.74351 R20 2.69449 0.00002 0.00000 0.00000 0.00000 2.69450 A1 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A2 2.04270 0.00000 0.00000 0.00000 0.00000 2.04271 A3 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A4 2.05204 0.00000 0.00000 0.00000 0.00000 2.05204 A5 2.10222 0.00001 0.00000 0.00003 0.00003 2.10225 A6 2.12210 -0.00001 0.00000 -0.00001 -0.00001 2.12209 A7 2.06087 0.00001 0.00000 0.00001 0.00001 2.06087 A8 2.11247 -0.00003 0.00000 -0.00005 -0.00005 2.11243 A9 2.10315 0.00002 0.00000 0.00002 0.00002 2.10318 A10 2.12378 0.00000 0.00000 -0.00001 -0.00001 2.12377 A11 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A12 2.11794 0.00000 0.00000 0.00002 0.00002 2.11796 A13 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A14 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A15 2.05757 0.00000 0.00000 -0.00001 -0.00001 2.05756 A16 2.10862 0.00000 0.00000 0.00001 0.00001 2.10862 A17 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A18 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A19 2.14321 0.00000 0.00000 0.00000 0.00000 2.14321 A20 2.11787 0.00000 0.00000 0.00001 0.00001 2.11787 A21 1.96298 0.00000 0.00000 0.00002 0.00002 1.96300 A22 2.13274 0.00002 0.00000 0.00020 0.00020 2.13294 A23 2.16419 -0.00001 0.00000 -0.00002 -0.00002 2.16417 A24 1.70433 -0.00002 0.00000 0.00002 0.00002 1.70435 A25 1.97872 -0.00001 0.00000 -0.00015 -0.00015 1.97857 A26 1.74786 0.00001 0.00000 0.00029 0.00029 1.74815 A27 2.11854 -0.00003 0.00000 -0.00048 -0.00048 2.11806 A28 1.98766 -0.00002 0.00000 -0.00081 -0.00081 1.98685 A29 2.27713 0.00000 0.00000 0.00004 0.00004 2.27717 D1 -0.00315 0.00000 0.00000 -0.00002 -0.00002 -0.00317 D2 -3.02145 0.00000 0.00000 -0.00013 -0.00013 -3.02158 D3 3.13983 0.00000 0.00000 0.00007 0.00007 3.13990 D4 0.12153 0.00000 0.00000 -0.00005 -0.00005 0.12149 D5 0.01475 0.00000 0.00000 -0.00003 -0.00003 0.01472 D6 -3.13232 0.00000 0.00000 0.00008 0.00008 -3.13225 D7 -3.12829 0.00000 0.00000 -0.00012 -0.00012 -3.12841 D8 0.00782 0.00000 0.00000 -0.00001 -0.00001 0.00781 D9 -0.02044 0.00000 0.00000 0.00021 0.00021 -0.02023 D10 -3.03859 0.00000 0.00000 0.00036 0.00036 -3.03822 D11 2.99636 0.00000 0.00000 0.00033 0.00033 2.99669 D12 -0.02178 0.00000 0.00000 0.00048 0.00048 -0.02130 D13 -2.79864 0.00000 0.00000 -0.00003 -0.00003 -2.79868 D14 -0.04717 0.00000 0.00000 0.00006 0.00006 -0.04711 D15 0.47127 0.00001 0.00000 -0.00015 -0.00015 0.47113 D16 -3.06044 0.00000 0.00000 -0.00006 -0.00006 -3.06050 D17 0.03435 0.00000 0.00000 -0.00037 -0.00037 0.03398 D18 -3.11809 0.00000 0.00000 -0.00021 -0.00021 -3.11830 D19 3.05318 0.00000 0.00000 -0.00053 -0.00053 3.05265 D20 -0.09926 0.00000 0.00000 -0.00037 -0.00037 -0.09963 D21 2.90533 0.00000 0.00000 0.00051 0.00051 2.90584 D22 -0.37673 0.00000 0.00000 0.00081 0.00081 -0.37592 D23 1.03549 -0.00001 0.00000 0.00007 0.00007 1.03557 D24 -0.10984 0.00000 0.00000 0.00066 0.00066 -0.10917 D25 2.89129 0.00001 0.00000 0.00097 0.00097 2.89226 D26 -1.97967 -0.00001 0.00000 0.00023 0.00023 -1.97944 D27 -0.02364 0.00000 0.00000 0.00033 0.00033 -0.02331 D28 3.12562 0.00000 0.00000 0.00033 0.00033 3.12595 D29 3.12928 0.00000 0.00000 0.00016 0.00016 3.12944 D30 -0.00465 0.00000 0.00000 0.00017 0.00017 -0.00449 D31 -0.00139 0.00000 0.00000 -0.00012 -0.00012 -0.00152 D32 -3.13771 0.00000 0.00000 -0.00023 -0.00023 -3.13793 D33 3.13284 0.00000 0.00000 -0.00013 -0.00013 3.13271 D34 -0.00348 0.00000 0.00000 -0.00023 -0.00023 -0.00371 D35 -0.69650 0.00002 0.00000 -0.00085 -0.00085 -0.69736 D36 -2.87404 0.00000 0.00000 -0.00115 -0.00115 -2.87519 D37 1.77999 0.00002 0.00000 0.00169 0.00169 1.78168 D38 2.34322 0.00002 0.00000 0.00139 0.00139 2.34462 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002117 0.001800 NO RMS Displacement 0.000463 0.001200 YES Predicted change in Energy=-4.523546D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896509 0.449320 -0.051490 2 6 0 -1.773100 1.577965 -0.353294 3 6 0 -1.430760 2.873725 0.226729 4 6 0 -0.254717 2.951902 1.087787 5 6 0 0.529284 1.873222 1.320073 6 6 0 0.197734 0.590885 0.733340 7 1 0 -1.160961 -0.513636 -0.487393 8 1 0 -0.028721 3.923040 1.529064 9 1 0 1.414509 1.931123 1.949654 10 1 0 0.855890 -0.250485 0.950760 11 6 0 -2.950998 1.382475 -1.033681 12 1 0 -3.472745 2.182383 -1.545903 13 1 0 -3.235299 0.403248 -1.397734 14 6 0 -2.264727 3.950091 0.090571 15 1 0 -2.146118 4.850705 0.680761 16 1 0 -3.015411 4.041099 -0.686859 17 8 0 -3.954381 3.114987 1.023491 18 16 0 -4.328127 1.728678 0.808585 19 8 0 -4.145249 0.581889 1.635948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460595 0.000000 3 C 2.498113 1.460348 0.000000 4 C 2.823609 2.503977 1.459660 0.000000 5 C 2.437533 2.861521 2.457271 1.353576 0.000000 6 C 1.354018 2.457496 2.849562 2.429968 1.448644 7 H 1.089601 2.183459 3.472315 3.913109 3.438162 8 H 3.913814 3.476421 2.182396 1.090371 2.134667 9 H 3.397222 3.948308 3.457242 2.138018 1.087818 10 H 2.136618 3.457655 3.938741 3.392272 2.180182 11 C 2.460976 1.374259 2.474588 3.772752 4.230054 12 H 3.445834 2.162506 2.791036 4.228970 4.932103 13 H 2.698969 2.146822 3.463885 4.642986 4.870255 14 C 3.761330 2.462863 1.368431 2.455801 3.692095 15 H 4.633563 3.452425 2.150891 2.710815 4.053629 16 H 4.218331 2.778782 2.169913 3.457911 4.614361 17 O 4.196659 3.002659 2.657387 3.703815 4.661888 18 S 3.761980 2.810844 3.169295 4.262265 4.886406 19 O 3.663241 3.252129 3.821892 4.588429 4.859895 6 7 8 9 10 6 C 0.000000 7 H 2.134528 0.000000 8 H 3.433324 5.003215 0.000000 9 H 2.180871 4.306866 2.495505 0.000000 10 H 1.090113 2.491029 4.305263 2.463587 0.000000 11 C 3.696416 2.664188 4.643473 5.315915 4.593143 12 H 4.604371 3.705848 4.934229 6.013926 5.557811 13 H 4.045046 2.443823 5.589027 5.929597 4.762418 14 C 4.214396 4.634350 2.658894 4.590120 5.303114 15 H 4.862353 5.577748 2.462428 4.776203 5.925124 16 H 4.923945 4.921826 3.720829 5.570223 6.007201 17 O 4.867786 4.822123 4.039723 5.575329 5.871150 18 S 4.667296 4.091267 4.880493 5.858404 5.550796 19 O 4.435796 3.822921 5.302878 5.729725 5.116026 11 12 13 14 15 11 C 0.000000 12 H 1.083718 0.000000 13 H 1.082703 1.801015 0.000000 14 C 2.885752 2.694837 3.967008 0.000000 15 H 3.951679 3.719935 5.028551 1.083281 0.000000 16 H 2.681924 2.098079 3.713172 1.084530 1.811496 17 O 2.870599 2.775520 3.705798 2.103014 2.529822 18 S 2.326003 2.545809 2.796226 3.115741 3.811110 19 O 3.032176 3.624641 3.172246 4.155639 4.809542 16 17 18 19 16 H 0.000000 17 O 2.159779 0.000000 18 S 3.050716 1.451801 0.000000 19 O 4.317186 2.613067 1.425867 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 -1.427764 -1.401982 0.541260 2 6 0 -0.489656 -0.335180 0.880708 3 6 0 -0.762772 0.998578 0.352396 4 6 0 -1.935959 1.173662 -0.498243 5 6 0 -2.778627 0.149004 -0.766861 6 6 0 -2.515525 -1.171029 -0.231270 7 1 0 -1.214753 -2.393909 0.938672 8 1 0 -2.110143 2.171863 -0.900937 9 1 0 -3.661685 0.279140 -1.388649 10 1 0 -3.219506 -1.966331 -0.476731 11 6 0 0.678300 -0.620497 1.546337 12 1 0 1.244900 0.129577 2.085593 13 1 0 0.909974 -1.626988 1.871218 14 6 0 0.129305 2.021884 0.524578 15 1 0 0.057938 2.949570 -0.030222 16 1 0 0.886714 2.041996 1.300551 17 8 0 1.767301 1.132283 -0.449202 18 16 0 2.065473 -0.279549 -0.289363 19 8 0 1.817097 -1.382130 -1.158686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575043 0.8107619 0.6888726 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 341.0621404162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-TS-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000033 0.000040 -0.000102 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) = -0.540824800731E-02 A.U. after 13 cycles NFock= 12 Conv=0.36D-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 -0.000002861 0.000001411 -0.000002902 2 6 0.000014691 0.000004503 0.000005822 3 6 0.000000022 -0.000006503 0.000000997 4 6 -0.000003168 -0.000002177 0.000001166 5 6 0.000001297 -0.000001368 -0.000001512 6 6 0.000002465 0.000001711 0.000001786 7 1 -0.000000004 0.000000101 -0.000000185 8 1 -0.000000140 0.000000119 0.000000153 9 1 0.000000251 -0.000000015 -0.000000133 10 1 -0.000000278 -0.000000189 0.000000681 11 6 -0.000006805 -0.000002150 -0.000002222 12 1 -0.000002241 0.000001592 0.000001862 13 1 0.000000063 -0.000001015 -0.000001200 14 6 0.000004385 0.000011278 -0.000001749 15 1 0.000002132 -0.000000266 -0.000000801 16 1 -0.000001699 0.000000763 -0.000004325 17 8 0.000002427 0.000005630 0.000000168 18 16 -0.000010662 -0.000011439 0.000001554 19 8 0.000000124 -0.000001986 0.000000839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014691 RMS 0.000003979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015179 RMS 0.000003358 Search for a saddle point. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03068 0.00554 0.00725 0.00812 0.01041 Eigenvalues --- 0.01244 0.01830 0.01890 0.02241 0.02297 Eigenvalues --- 0.02529 0.02692 0.02864 0.03060 0.03186 Eigenvalues --- 0.03410 0.06145 0.06971 0.08175 0.08390 Eigenvalues --- 0.09146 0.10383 0.10781 0.10932 0.11139 Eigenvalues --- 0.11256 0.12433 0.14678 0.14816 0.16478 Eigenvalues --- 0.17388 0.22949 0.25862 0.26221 0.26557 Eigenvalues --- 0.26755 0.27362 0.27476 0.27791 0.28006 Eigenvalues --- 0.35653 0.39409 0.40778 0.44486 0.46739 Eigenvalues --- 0.50151 0.60473 0.65350 0.70968 0.71584 Eigenvalues --- 0.83456 Eigenvectors required to have negative eigenvalues: R17 D22 D15 D25 D13 1 -0.74037 -0.30504 0.30470 -0.25082 0.23637 R18 A29 R19 D21 R5 1 -0.17461 -0.12437 0.10850 -0.08824 0.08735 RFO step: Lambda0=7.722667263D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013306 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 2.76012 0.00000 0.00000 -0.00001 -0.00001 2.76011 R2 2.55872 0.00000 0.00000 0.00001 0.00001 2.55873 R3 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R4 2.75966 -0.00001 0.00000 -0.00003 -0.00003 2.75963 R5 2.59697 0.00001 0.00000 0.00003 0.00003 2.59701 R6 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75835 R7 2.58596 0.00001 0.00000 0.00002 0.00002 2.58598 R8 2.55789 0.00000 0.00000 0.00001 0.00001 2.55789 R9 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R10 2.73754 0.00000 0.00000 -0.00001 -0.00001 2.73753 R11 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04793 0.00000 0.00000 0.00001 0.00001 2.04794 R14 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R15 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R16 2.04947 0.00000 0.00000 0.00002 0.00002 2.04948 R17 3.97412 0.00001 0.00000 -0.00008 -0.00008 3.97404 R18 4.08139 0.00000 0.00000 0.00010 0.00010 4.08149 R19 2.74351 0.00002 0.00000 0.00005 0.00005 2.74355 R20 2.69450 0.00000 0.00000 0.00001 0.00001 2.69451 A1 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A2 2.04271 0.00000 0.00000 0.00001 0.00001 2.04271 A3 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A4 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 A5 2.10225 0.00000 0.00000 -0.00001 -0.00001 2.10224 A6 2.12209 0.00000 0.00000 -0.00001 -0.00001 2.12208 A7 2.06087 0.00000 0.00000 -0.00001 -0.00001 2.06087 A8 2.11243 0.00000 0.00000 0.00001 0.00001 2.11244 A9 2.10318 0.00000 0.00000 0.00000 0.00000 2.10318 A10 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A11 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A12 2.11796 0.00000 0.00000 -0.00001 -0.00001 2.11796 A13 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A14 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A15 2.05756 0.00000 0.00000 0.00001 0.00001 2.05757 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A18 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A19 2.14321 0.00000 0.00000 -0.00002 -0.00002 2.14319 A20 2.11787 0.00000 0.00000 -0.00002 -0.00002 2.11786 A21 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A22 2.13294 0.00000 0.00000 -0.00001 -0.00001 2.13292 A23 2.16417 0.00000 0.00000 -0.00002 -0.00002 2.16415 A24 1.70435 0.00001 0.00000 -0.00006 -0.00006 1.70430 A25 1.97857 0.00000 0.00000 0.00003 0.00003 1.97860 A26 1.74815 0.00000 0.00000 0.00003 0.00003 1.74818 A27 2.11806 0.00001 0.00000 0.00015 0.00015 2.11821 A28 1.98685 0.00001 0.00000 0.00015 0.00015 1.98700 A29 2.27717 0.00000 0.00000 -0.00003 -0.00003 2.27714 D1 -0.00317 0.00000 0.00000 0.00011 0.00011 -0.00306 D2 -3.02158 0.00000 0.00000 0.00014 0.00014 -3.02144 D3 3.13990 0.00000 0.00000 0.00009 0.00009 3.13999 D4 0.12149 0.00000 0.00000 0.00013 0.00013 0.12161 D5 0.01472 0.00000 0.00000 -0.00001 -0.00001 0.01472 D6 -3.13225 0.00000 0.00000 -0.00003 -0.00003 -3.13227 D7 -3.12841 0.00000 0.00000 0.00001 0.00001 -3.12840 D8 0.00781 0.00000 0.00000 -0.00001 -0.00001 0.00780 D9 -0.02023 0.00000 0.00000 -0.00017 -0.00017 -0.02040 D10 -3.03822 0.00000 0.00000 -0.00020 -0.00020 -3.03842 D11 2.99669 0.00000 0.00000 -0.00020 -0.00020 2.99649 D12 -0.02130 0.00000 0.00000 -0.00023 -0.00023 -0.02153 D13 -2.79868 0.00000 0.00000 0.00006 0.00006 -2.79862 D14 -0.04711 0.00000 0.00000 -0.00005 -0.00005 -0.04717 D15 0.47113 0.00000 0.00000 0.00009 0.00009 0.47122 D16 -3.06050 0.00000 0.00000 -0.00002 -0.00002 -3.06052 D17 0.03398 0.00000 0.00000 0.00014 0.00014 0.03412 D18 -3.11830 0.00000 0.00000 0.00011 0.00011 -3.11820 D19 3.05265 0.00000 0.00000 0.00017 0.00017 3.05282 D20 -0.09963 0.00000 0.00000 0.00014 0.00014 -0.09949 D21 2.90584 0.00000 0.00000 0.00002 0.00002 2.90586 D22 -0.37592 0.00000 0.00000 -0.00003 -0.00003 -0.37596 D23 1.03557 0.00000 0.00000 0.00003 0.00003 1.03560 D24 -0.10917 0.00000 0.00000 -0.00001 -0.00001 -0.10918 D25 2.89226 0.00000 0.00000 -0.00006 -0.00006 2.89220 D26 -1.97944 0.00000 0.00000 0.00000 0.00000 -1.97944 D27 -0.02331 0.00000 0.00000 -0.00005 -0.00005 -0.02336 D28 3.12595 0.00000 0.00000 -0.00003 -0.00003 3.12592 D29 3.12944 0.00000 0.00000 -0.00001 -0.00001 3.12943 D30 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D31 -0.00152 0.00000 0.00000 -0.00002 -0.00002 -0.00154 D32 -3.13793 0.00000 0.00000 0.00000 0.00000 -3.13794 D33 3.13271 0.00000 0.00000 -0.00004 -0.00004 3.13268 D34 -0.00371 0.00000 0.00000 -0.00002 -0.00002 -0.00372 D35 -0.69736 0.00000 0.00000 0.00006 0.00006 -0.69730 D36 -2.87519 0.00000 0.00000 0.00008 0.00008 -2.87511 D37 1.78168 0.00000 0.00000 -0.00011 -0.00011 1.78157 D38 2.34462 0.00000 0.00000 -0.00007 -0.00007 2.34455 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000377 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-3.447686D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4606 -DE/DX = 0.0 ! ! R2 R(1,6) 1.354 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4603 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4597 -DE/DX = 0.0 ! ! R7 R(3,14) 1.3684 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3536 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0904 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4486 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0878 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0901 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0837 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0827 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0845 -DE/DX = 0.0 ! ! R17 R(14,17) 2.103 -DE/DX = 0.0 ! ! R18 R(16,17) 2.1598 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4518 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.6006 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.0384 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3609 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.573 -DE/DX = 0.0 ! ! A5 A(1,2,11) 120.45 -DE/DX = 0.0 ! ! A6 A(3,2,11) 121.5868 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0794 -DE/DX = 0.0 ! ! A8 A(2,3,14) 121.0332 -DE/DX = 0.0 ! ! A9 A(4,3,14) 120.5031 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.6828 -DE/DX = 0.0 ! ! A11 A(3,4,8) 116.964 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.3503 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2223 -DE/DX = 0.0 ! ! A14 A(4,5,9) 121.8866 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.8897 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8153 -DE/DX = 0.0 ! ! A17 A(1,6,10) 121.5222 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.6618 -DE/DX = 0.0 ! ! A19 A(2,11,12) 122.7968 -DE/DX = 0.0 ! ! A20 A(2,11,13) 121.3453 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.4716 -DE/DX = 0.0 ! ! A22 A(3,14,15) 122.2083 -DE/DX = 0.0 ! ! A23 A(3,14,16) 123.9979 -DE/DX = 0.0 ! ! A24 A(3,14,17) 97.6523 -DE/DX = 0.0 ! ! A25 A(15,14,16) 113.3637 -DE/DX = 0.0 ! ! A26 A(15,14,17) 100.1614 -DE/DX = 0.0 ! ! A27 A(14,17,18) 121.356 -DE/DX = 0.0 ! ! A28 A(16,17,18) 113.8381 -DE/DX = 0.0 ! ! A29 A(17,18,19) 130.4724 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1817 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -173.1239 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9029 -DE/DX = 0.0 ! ! D4 D(7,1,2,11) 6.9607 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.8436 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.4644 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.2446 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.4473 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.1593 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -174.0774 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 171.6978 -DE/DX = 0.0 ! ! D12 D(11,2,3,14) -1.2203 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) -160.3523 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) -2.6993 -DE/DX = 0.0 ! ! D15 D(3,2,11,12) 26.9935 -DE/DX = 0.0 ! ! D16 D(3,2,11,13) -175.3535 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 1.9467 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) -178.6657 -DE/DX = 0.0 ! ! D19 D(14,3,4,5) 174.9039 -DE/DX = 0.0 ! ! D20 D(14,3,4,8) -5.7085 -DE/DX = 0.0 ! ! D21 D(2,3,14,15) 166.4921 -DE/DX = 0.0 ! ! D22 D(2,3,14,16) -21.5389 -DE/DX = 0.0 ! ! D23 D(2,3,14,17) 59.3335 -DE/DX = 0.0 ! ! D24 D(4,3,14,15) -6.255 -DE/DX = 0.0 ! ! D25 D(4,3,14,16) 165.714 -DE/DX = 0.0 ! ! D26 D(4,3,14,17) -113.4136 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -1.3355 -DE/DX = 0.0 ! ! D28 D(3,4,5,9) 179.1038 -DE/DX = 0.0 ! ! D29 D(8,4,5,6) 179.3036 -DE/DX = 0.0 ! ! D30 D(8,4,5,9) -0.2571 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.0869 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -179.7904 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.4911 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.2124 -DE/DX = 0.0 ! ! D35 D(3,14,17,18) -39.9556 -DE/DX = 0.0 ! ! D36 D(15,14,17,18) -164.7365 -DE/DX = 0.0 ! ! D37 D(14,17,18,19) 102.0829 -DE/DX = 0.0 ! ! D38 D(16,17,18,19) 134.3366 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896509 0.449320 -0.051490 2 6 0 -1.773100 1.577965 -0.353294 3 6 0 -1.430760 2.873725 0.226729 4 6 0 -0.254717 2.951902 1.087787 5 6 0 0.529284 1.873222 1.320073 6 6 0 0.197734 0.590885 0.733340 7 1 0 -1.160961 -0.513636 -0.487393 8 1 0 -0.028721 3.923040 1.529064 9 1 0 1.414509 1.931123 1.949654 10 1 0 0.855890 -0.250485 0.950760 11 6 0 -2.950998 1.382475 -1.033681 12 1 0 -3.472745 2.182383 -1.545903 13 1 0 -3.235299 0.403248 -1.397734 14 6 0 -2.264727 3.950091 0.090571 15 1 0 -2.146118 4.850705 0.680761 16 1 0 -3.015411 4.041099 -0.686859 17 8 0 -3.954381 3.114987 1.023491 18 16 0 -4.328127 1.728678 0.808585 19 8 0 -4.145249 0.581889 1.635948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460595 0.000000 3 C 2.498113 1.460348 0.000000 4 C 2.823609 2.503977 1.459660 0.000000 5 C 2.437533 2.861521 2.457271 1.353576 0.000000 6 C 1.354018 2.457496 2.849562 2.429968 1.448644 7 H 1.089601 2.183459 3.472315 3.913109 3.438162 8 H 3.913814 3.476421 2.182396 1.090371 2.134667 9 H 3.397222 3.948308 3.457242 2.138018 1.087818 10 H 2.136618 3.457655 3.938741 3.392272 2.180182 11 C 2.460976 1.374259 2.474588 3.772752 4.230054 12 H 3.445834 2.162506 2.791036 4.228970 4.932103 13 H 2.698969 2.146822 3.463885 4.642986 4.870255 14 C 3.761330 2.462863 1.368431 2.455801 3.692095 15 H 4.633563 3.452425 2.150891 2.710815 4.053629 16 H 4.218331 2.778782 2.169913 3.457911 4.614361 17 O 4.196659 3.002659 2.657387 3.703815 4.661888 18 S 3.761980 2.810844 3.169295 4.262265 4.886406 19 O 3.663241 3.252129 3.821892 4.588429 4.859895 6 7 8 9 10 6 C 0.000000 7 H 2.134528 0.000000 8 H 3.433324 5.003215 0.000000 9 H 2.180871 4.306866 2.495505 0.000000 10 H 1.090113 2.491029 4.305263 2.463587 0.000000 11 C 3.696416 2.664188 4.643473 5.315915 4.593143 12 H 4.604371 3.705848 4.934229 6.013926 5.557811 13 H 4.045046 2.443823 5.589027 5.929597 4.762418 14 C 4.214396 4.634350 2.658894 4.590120 5.303114 15 H 4.862353 5.577748 2.462428 4.776203 5.925124 16 H 4.923945 4.921826 3.720829 5.570223 6.007201 17 O 4.867786 4.822123 4.039723 5.575329 5.871150 18 S 4.667296 4.091267 4.880493 5.858404 5.550796 19 O 4.435796 3.822921 5.302878 5.729725 5.116026 11 12 13 14 15 11 C 0.000000 12 H 1.083718 0.000000 13 H 1.082703 1.801015 0.000000 14 C 2.885752 2.694837 3.967008 0.000000 15 H 3.951679 3.719935 5.028551 1.083281 0.000000 16 H 2.681924 2.098079 3.713172 1.084530 1.811496 17 O 2.870599 2.775520 3.705798 2.103014 2.529822 18 S 2.326003 2.545809 2.796226 3.115741 3.811110 19 O 3.032176 3.624641 3.172246 4.155639 4.809542 16 17 18 19 16 H 0.000000 17 O 2.159779 0.000000 18 S 3.050716 1.451801 0.000000 19 O 4.317186 2.613067 1.425867 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 -1.427764 -1.401982 0.541260 2 6 0 -0.489656 -0.335180 0.880708 3 6 0 -0.762772 0.998578 0.352396 4 6 0 -1.935959 1.173662 -0.498243 5 6 0 -2.778627 0.149004 -0.766861 6 6 0 -2.515525 -1.171029 -0.231270 7 1 0 -1.214753 -2.393909 0.938672 8 1 0 -2.110143 2.171863 -0.900937 9 1 0 -3.661685 0.279140 -1.388649 10 1 0 -3.219506 -1.966331 -0.476731 11 6 0 0.678300 -0.620497 1.546337 12 1 0 1.244900 0.129577 2.085593 13 1 0 0.909974 -1.626988 1.871218 14 6 0 0.129305 2.021884 0.524578 15 1 0 0.057938 2.949570 -0.030222 16 1 0 0.886714 2.041996 1.300551 17 8 0 1.767301 1.132283 -0.449202 18 16 0 2.065473 -0.279549 -0.289363 19 8 0 1.817097 -1.382130 -1.158686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575043 0.8107619 0.6888726 ********************************************************************** 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 -- -1.16688 -1.09743 -1.08155 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03546 -0.00814 0.02267 0.03184 0.04512 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 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30521 0.33598 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16688 -1.09743 -1.08155 -1.01590 -0.98977 1 1 C 1S 0.03678 0.30293 -0.16240 0.14999 -0.36708 2 1PX 0.01453 -0.00725 0.01903 -0.15423 -0.03999 3 1PY 0.01570 0.10458 -0.04559 -0.00651 -0.01963 4 1PZ 0.00064 -0.03298 0.02463 -0.09604 -0.01961 5 2 C 1S 0.09722 0.38042 -0.12693 -0.27201 -0.30993 6 1PX 0.03425 -0.03683 0.04713 -0.15043 -0.04022 7 1PY 0.00677 0.03571 0.01150 -0.08259 0.18564 8 1PZ -0.00917 -0.04391 0.02570 -0.06014 -0.06058 9 3 C 1S 0.06816 0.38378 -0.10983 -0.27885 0.29213 10 1PX 0.02353 -0.01060 0.04869 -0.16613 -0.03748 11 1PY -0.01770 -0.05938 0.03625 -0.04584 0.19155 12 1PZ 0.00482 -0.00585 0.01387 -0.08309 -0.08853 13 4 C 1S 0.02353 0.30719 -0.15155 0.14493 0.38238 14 1PX 0.01036 0.03229 0.00476 -0.13180 0.03107 15 1PY -0.00766 -0.09032 0.05331 -0.10976 0.01349 16 1PZ 0.00674 0.04645 -0.01385 -0.05438 0.01746 17 5 C 1S 0.01504 0.27688 -0.16408 0.36628 0.17670 18 1PX 0.00850 0.09258 -0.04632 0.03903 0.04928 19 1PY -0.00031 -0.00294 0.00635 -0.04768 0.13499 20 1PZ 0.00493 0.06166 -0.03272 0.03947 -0.00470 21 6 C 1S 0.01744 0.28013 -0.16942 0.37492 -0.15802 22 1PX 0.00948 0.07612 -0.03874 0.01535 -0.08770 23 1PY 0.00541 0.07246 -0.03902 0.06649 0.07888 24 1PZ 0.00375 0.03008 -0.01487 -0.00704 -0.07868 25 7 H 1S 0.01326 0.09187 -0.05036 0.03753 -0.16769 26 8 H 1S 0.00663 0.09596 -0.04543 0.03483 0.17744 27 9 H 1S 0.00299 0.07871 -0.04976 0.13848 0.07085 28 10 H 1S 0.00365 0.08043 -0.05201 0.14333 -0.06413 29 11 C 1S 0.09883 0.18263 -0.02677 -0.30874 -0.30684 30 1PX 0.00115 -0.08343 0.03501 0.07196 0.09602 31 1PY 0.01570 0.03645 0.01514 -0.05434 0.02754 32 1PZ -0.04585 -0.04854 0.01273 0.04142 0.04129 33 12 H 1S 0.04544 0.07305 0.00798 -0.13948 -0.09543 34 13 H 1S 0.03501 0.05693 -0.01695 -0.10554 -0.14017 35 14 C 1S 0.04406 0.20569 -0.00371 -0.33842 0.31403 36 1PX 0.00054 -0.05321 0.03965 0.04409 -0.08911 37 1PY -0.02947 -0.08543 0.00449 0.08566 -0.03171 38 1PZ -0.00117 -0.00995 0.00107 -0.01457 -0.04006 39 15 H 1S 0.01078 0.06884 -0.00177 -0.11757 0.14626 40 16 H 1S 0.02621 0.08193 0.01761 -0.15043 0.09584 41 17 O 1S 0.39516 0.16938 0.59359 0.15443 0.03061 42 1PX 0.02486 -0.01490 0.04288 0.05873 -0.02199 43 1PY -0.23579 -0.03177 -0.17855 -0.06508 0.01468 44 1PZ 0.00749 0.03345 0.04029 -0.03085 0.00264 45 18 S 1S 0.62512 -0.05898 0.05840 0.03920 -0.00587 46 1PX -0.12195 -0.02340 -0.01397 0.03445 0.01738 47 1PY 0.01080 0.16739 0.42118 0.08139 -0.00056 48 1PZ -0.18347 0.09981 0.09827 -0.05425 -0.04739 49 1D 0 -0.02560 -0.00853 -0.03371 -0.01124 -0.00118 50 1D+1 0.01121 -0.00766 -0.00701 0.00485 0.00459 51 1D-1 0.04960 -0.02978 -0.05370 -0.00611 0.00755 52 1D+2 -0.08190 0.00794 -0.02461 -0.01970 -0.00525 53 1D-2 -0.00389 -0.01391 -0.03384 -0.00481 -0.00161 54 19 O 1S 0.47504 -0.28206 -0.47887 -0.02374 0.05898 55 1PX 0.02955 -0.02665 -0.03267 0.00838 0.00905 56 1PY 0.22482 -0.07532 -0.09055 0.00982 0.01409 57 1PZ 0.14903 -0.05984 -0.10115 -0.01354 -0.00149 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71336 1 1 C 1S 0.28026 -0.19862 -0.29883 0.04900 -0.12706 2 1PX -0.16264 -0.12120 -0.01988 0.15536 -0.18488 3 1PY 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-0.14294 0.05061 0.14544 0.10890 -0.12683 24 1PZ 0.09580 -0.12549 -0.13062 -0.02699 0.00518 25 7 H 1S 0.11609 -0.07447 -0.25268 0.02460 -0.06670 26 8 H 1S -0.12568 -0.06556 -0.24986 -0.04252 0.05751 27 9 H 1S -0.12727 0.19353 0.05822 0.12448 -0.15393 28 10 H 1S 0.15051 0.18171 0.05570 -0.11078 0.16354 29 11 C 1S -0.33200 0.31788 -0.16511 -0.09024 0.23976 30 1PX 0.02960 0.09550 -0.07815 -0.16667 0.10618 31 1PY 0.00327 0.02339 0.14302 -0.01676 0.00502 32 1PZ 0.01045 0.05888 -0.08027 -0.02336 0.13812 33 12 H 1S -0.13516 0.20956 -0.07440 -0.10493 0.18004 34 13 H 1S -0.14841 0.15591 -0.17932 -0.06041 0.15027 35 14 C 1S 0.36728 0.27447 -0.15001 0.12078 -0.20912 36 1PX -0.01727 0.09133 -0.02568 0.14434 -0.10425 37 1PY -0.00273 0.05760 -0.17512 0.07431 -0.11820 38 1PZ -0.00293 0.05001 0.04926 0.02345 -0.07157 39 15 H 1S 0.16775 0.13581 -0.17390 0.08564 -0.13452 40 16 H 1S 0.15463 0.19284 -0.06937 0.12476 -0.16430 41 17 O 1S 0.05729 -0.05195 -0.03152 0.41805 0.29724 42 1PX -0.03521 -0.04908 0.00430 -0.07435 -0.01830 43 1PY 0.03715 0.03396 -0.03245 0.25309 0.15716 44 1PZ 0.00896 0.05784 -0.01114 -0.02189 -0.04159 45 18 S 1S -0.04023 0.03296 -0.00694 -0.41636 -0.31010 46 1PX 0.01673 -0.03053 -0.00519 -0.01564 -0.02090 47 1PY 0.00275 -0.03432 0.01492 -0.00276 -0.00060 48 1PZ -0.05379 0.07896 -0.02597 -0.08776 -0.00341 49 1D 0 -0.00179 0.00709 -0.00204 -0.00191 0.00133 50 1D+1 0.00519 -0.00551 0.00104 0.00489 -0.00107 51 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00116 52 1D+2 -0.00409 0.01051 0.00028 -0.00766 -0.00643 53 1D-2 -0.00227 0.00062 -0.00223 -0.00006 0.00124 54 19 O 1S 0.06568 -0.01845 -0.00129 0.40035 0.31362 55 1PX 0.00669 -0.00848 -0.00029 -0.03161 -0.03583 56 1PY 0.00565 -0.00714 0.00759 -0.14195 -0.15212 57 1PZ -0.01140 0.02218 -0.01048 -0.13650 -0.11186 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 1 1 C 1S -0.00619 0.07844 -0.18115 -0.00656 -0.00802 2 1PX -0.11178 -0.19913 -0.05142 -0.07880 0.04880 3 1PY 0.22486 -0.20049 0.18752 0.05285 -0.05405 4 1PZ -0.12766 -0.07267 -0.10217 0.08093 0.08921 5 2 C 1S -0.10236 -0.02695 0.20187 0.05862 0.02353 6 1PX -0.15141 0.08171 0.16003 -0.10873 -0.12602 7 1PY 0.05270 0.27299 -0.03031 0.07569 0.08704 8 1PZ -0.09881 -0.01191 0.05997 0.20843 -0.02681 9 3 C 1S -0.09189 -0.02707 -0.21227 -0.01082 0.06878 10 1PX -0.11642 0.17190 -0.10950 -0.11261 -0.09374 11 1PY -0.15452 -0.16601 -0.13998 0.01968 -0.13597 12 1PZ -0.02313 0.17009 -0.05926 0.21459 0.02850 13 4 C 1S -0.00557 0.08367 0.17286 0.01083 0.01848 14 1PX -0.00722 -0.23844 -0.00777 -0.08597 0.04002 15 1PY -0.27424 0.02788 0.20118 0.05544 0.01575 16 1PZ 0.07674 -0.16294 -0.07568 0.05893 0.05471 17 5 C 1S -0.03858 -0.03064 -0.19098 -0.01698 -0.01867 18 1PX 0.30360 0.01602 0.14048 -0.04012 -0.10130 19 1PY 0.00765 0.30612 -0.03169 0.03913 0.03064 20 1PZ 0.20125 -0.07345 0.09189 0.05557 -0.04726 21 6 C 1S -0.03728 -0.02563 0.18477 0.01427 -0.02108 22 1PX 0.25916 0.12190 -0.10275 -0.04036 -0.13820 23 1PY 0.22780 -0.24831 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1PY 0.06263 -0.00535 0.04541 -0.12516 0.48182 44 1PZ 0.09598 0.13691 0.01596 -0.15939 -0.00976 45 18 S 1S 0.03073 -0.00735 0.01927 -0.00646 0.07336 46 1PX 0.00189 -0.06360 -0.04071 0.39729 0.22146 47 1PY -0.03498 0.00452 -0.02760 0.18212 -0.30999 48 1PZ 0.08731 0.08972 -0.00888 -0.21500 -0.00494 49 1D 0 0.00267 -0.00281 0.00171 0.01163 0.01554 50 1D+1 -0.00336 -0.00290 0.00068 -0.01494 -0.01176 51 1D-1 0.01246 0.01548 0.00857 -0.01635 0.06067 52 1D+2 0.00075 0.00395 0.00908 -0.03259 -0.01040 53 1D-2 0.00188 -0.00698 0.00373 0.00078 0.02734 54 19 O 1S 0.00680 0.05619 -0.05057 0.08525 -0.25812 55 1PX 0.00313 -0.04405 -0.01649 0.29482 0.30336 56 1PY -0.02289 -0.05165 0.05080 0.00585 0.20711 57 1PZ 0.04023 0.00128 0.03779 -0.26841 0.35895 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 1 1 C 1S 0.02375 0.05967 -0.02713 0.05500 0.06995 2 1PX 0.18482 -0.11684 -0.03930 -0.06122 0.08355 3 1PY 0.06889 0.40583 0.02037 -0.12805 -0.03326 4 1PZ 0.10007 -0.17738 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0.05870 44 1PZ 0.40033 -0.05094 0.28485 0.05749 0.02354 45 18 S 1S 0.07593 -0.00171 0.08338 0.05276 -0.02532 46 1PX 0.04424 0.00831 0.24949 0.12793 -0.11596 47 1PY 0.07944 -0.05549 -0.06346 -0.05514 -0.05339 48 1PZ 0.34097 -0.00658 0.24283 0.13848 -0.02358 49 1D 0 -0.04886 0.00613 -0.04651 -0.01240 0.00821 50 1D+1 -0.01744 0.00051 -0.03382 -0.02078 0.01473 51 1D-1 0.01011 0.00269 0.02945 0.00883 0.02581 52 1D+2 -0.04064 0.00253 -0.05452 -0.01551 0.00853 53 1D-2 -0.00598 0.00169 0.00105 0.00290 0.00701 54 19 O 1S 0.20934 -0.04084 0.06793 0.02768 -0.06066 55 1PX -0.03610 0.02989 0.24975 0.14086 -0.10619 56 1PY -0.37235 0.03604 -0.27033 -0.14036 0.12731 57 1PZ 0.02253 0.05637 0.17389 0.10486 0.08067 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42443 1 1 C 1S -0.02773 -0.00491 -0.00712 -0.01802 -0.00695 2 1PX -0.25220 -0.22491 -0.18169 -0.06692 -0.02087 3 1PY 0.08998 -0.15411 0.06967 -0.30204 -0.05388 4 1PZ 0.17328 -0.21052 0.14182 0.10402 0.06678 5 2 C 1S 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8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.621881 Mulliken charges: 1 1 C -0.243001 2 C 0.191527 3 C -0.141869 4 C -0.079299 5 C -0.209039 6 C -0.058312 7 H 0.161784 8 H 0.143519 9 H 0.153601 10 H 0.142549 11 C -0.529583 12 H 0.173323 13 H 0.173591 14 C -0.101571 15 H 0.147424 16 H 0.151141 17 O -0.645417 18 S 1.191512 19 O -0.621881 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081218 2 C 0.191527 3 C -0.141869 4 C 0.064221 5 C -0.055438 6 C 0.084236 11 C -0.182668 14 C 0.196995 17 O -0.645417 18 S 1.191512 19 O -0.621881 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4335 Y= 1.3974 Z= 2.4954 Tot= 2.8927 N-N= 3.410621404162D+02 E-N=-6.107042988524D+02 KE=-3.438855496311D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166885 -0.910247 2 O -1.097431 -1.073290 3 O -1.081554 -0.901520 4 O -1.015900 -1.014818 5 O -0.989766 -1.004421 6 O -0.902936 -0.910542 7 O -0.846319 -0.860949 8 O -0.773029 -0.778207 9 O -0.746389 -0.663229 10 O -0.713358 -0.678532 11 O -0.633003 -0.623531 12 O -0.610604 -0.581180 13 O -0.591273 -0.608801 14 O -0.564095 -0.457026 15 O -0.542228 -0.411851 16 O -0.534583 -0.438509 17 O -0.527144 -0.524049 18 O -0.517163 -0.439404 19 O -0.510289 -0.510933 20 O -0.496220 -0.483939 21 O -0.478661 -0.444152 22 O -0.454122 -0.442671 23 O -0.439608 -0.332745 24 O -0.433485 -0.429612 25 O -0.424434 -0.287719 26 O -0.399861 -0.381547 27 O -0.378280 -0.372106 28 O -0.341877 -0.293100 29 O -0.310621 -0.335647 30 V -0.035464 -0.293186 31 V -0.008138 -0.172443 32 V 0.022670 -0.138765 33 V 0.031843 -0.272277 34 V 0.045120 -0.197339 35 V 0.093210 -0.224268 36 V 0.104193 -0.046669 37 V 0.140923 -0.216703 38 V 0.143111 -0.210927 39 V 0.158655 -0.229721 40 V 0.169283 -0.198196 41 V 0.181691 -0.213866 42 V 0.187317 -0.207649 43 V 0.193707 -0.211954 44 V 0.206816 -0.223421 45 V 0.208171 -0.236786 46 V 0.212834 -0.253304 47 V 0.214352 -0.248315 48 V 0.214708 -0.242302 49 V 0.223195 -0.221078 50 V 0.224976 -0.220838 51 V 0.226758 -0.233530 52 V 0.233130 -0.242226 53 V 0.284578 -0.064569 54 V 0.294015 -0.120918 55 V 0.300055 -0.096019 56 V 0.305207 -0.103162 57 V 0.335985 -0.038828 Total kinetic energy from orbitals=-3.438855496311D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RPM6|ZDO|C8H8O2S1|KS5214|27-Nov-201 6|0||# opt=(calcfc,ts,noeigen) freq pm6 integral=grid=ultrafine pop=fu ll gfprint||Title Card Required||0,1|C,-0.8965087599,0.4493196952,-0.0 514899709|C,-1.7730997287,1.5779654266,-0.3532935747|C,-1.4307595416,2 .8737249765,0.2267286978|C,-0.2547168852,2.9519023214,1.0877865201|C,0 .5292843804,1.8732215774,1.3200732023|C,0.197734086,0.5908852269,0.733 3395144|H,-1.1609614449,-0.5136357688,-0.4873934202|H,-0.0287210062,3. 9230402954,1.5290639119|H,1.4145090031,1.9311229489,1.9496538758|H,0.8 558902175,-0.2504853334,0.9507600565|C,-2.95099777,1.382474883,-1.0336 813336|H,-3.4727453258,2.1823833633,-1.5459031314|H,-3.2352991183,0.40 32483666,-1.3977339562|C,-2.2647270046,3.9500911294,0.0905710838|H,-2. 1461177912,4.8507052747,0.6807609754|H,-3.0154105502,4.0410987872,-0.6 868590491|O,-3.9543810741,3.1149872163,1.0234911896|S,-4.3281272614,1. 7286775773,0.8085853836|O,-4.1452487649,0.5818894061,1.6359480648||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-0.0054082|RMSD=3.586e-009|RMSF=3.9 79e-006|Dipole=0.2059399,0.5766043,-0.9593473|PG=C01 [X(C8H8O2S1)]||@ GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. -- MAURICE CHEVALIER Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 27 12:02:21 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-TS-TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8965087599,0.4493196952,-0.0514899709 C,0,-1.7730997287,1.5779654266,-0.3532935747 C,0,-1.4307595416,2.8737249765,0.2267286978 C,0,-0.2547168852,2.9519023214,1.0877865201 C,0,0.5292843804,1.8732215774,1.3200732023 C,0,0.197734086,0.5908852269,0.7333395144 H,0,-1.1609614449,-0.5136357688,-0.4873934202 H,0,-0.0287210062,3.9230402954,1.5290639119 H,0,1.4145090031,1.9311229489,1.9496538758 H,0,0.8558902175,-0.2504853334,0.9507600565 C,0,-2.95099777,1.382474883,-1.0336813336 H,0,-3.4727453258,2.1823833633,-1.5459031314 H,0,-3.2352991183,0.4032483666,-1.3977339562 C,0,-2.2647270046,3.9500911294,0.0905710838 H,0,-2.1461177912,4.8507052747,0.6807609754 H,0,-3.0154105502,4.0410987872,-0.6868590491 O,0,-3.9543810741,3.1149872163,1.0234911896 S,0,-4.3281272614,1.7286775773,0.8085853836 O,0,-4.1452487649,0.5818894061,1.6359480648 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4606 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.354 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4603 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4597 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.3684 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3536 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0904 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4486 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0878 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0827 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0845 calculate D2E/DX2 analytically ! ! R17 R(14,17) 2.103 calculate D2E/DX2 analytically ! ! R18 R(16,17) 2.1598 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.6006 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.0384 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3609 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.573 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 120.45 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 121.5868 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.0794 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 121.0332 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 120.5031 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.6828 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 116.964 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.3503 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2223 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 121.8866 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.8897 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8153 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 121.5222 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.6618 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 122.7968 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 121.3453 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 112.4716 calculate D2E/DX2 analytically ! ! A22 A(3,14,15) 122.2083 calculate D2E/DX2 analytically ! ! A23 A(3,14,16) 123.9979 calculate D2E/DX2 analytically ! ! A24 A(3,14,17) 97.6523 calculate D2E/DX2 analytically ! ! A25 A(15,14,16) 113.3637 calculate D2E/DX2 analytically ! ! A26 A(15,14,17) 100.1614 calculate D2E/DX2 analytically ! ! A27 A(14,17,18) 121.356 calculate D2E/DX2 analytically ! ! A28 A(16,17,18) 113.8381 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 130.4724 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.1817 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -173.1239 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9029 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,11) 6.9607 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.8436 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.4644 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.2446 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.4473 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.1593 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -174.0774 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) 171.6978 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,14) -1.2203 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,12) -160.3523 calculate D2E/DX2 analytically ! ! D14 D(1,2,11,13) -2.6993 calculate D2E/DX2 analytically ! ! D15 D(3,2,11,12) 26.9935 calculate D2E/DX2 analytically ! ! D16 D(3,2,11,13) -175.3535 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 1.9467 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) -178.6657 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,5) 174.9039 calculate D2E/DX2 analytically ! ! D20 D(14,3,4,8) -5.7085 calculate D2E/DX2 analytically ! ! D21 D(2,3,14,15) 166.4921 calculate D2E/DX2 analytically ! ! D22 D(2,3,14,16) -21.5389 calculate D2E/DX2 analytically ! ! D23 D(2,3,14,17) 59.3335 calculate D2E/DX2 analytically ! ! D24 D(4,3,14,15) -6.255 calculate D2E/DX2 analytically ! ! D25 D(4,3,14,16) 165.714 calculate D2E/DX2 analytically ! ! D26 D(4,3,14,17) -113.4136 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -1.3355 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,9) 179.1038 calculate D2E/DX2 analytically ! ! D29 D(8,4,5,6) 179.3036 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,9) -0.2571 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.0869 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -179.7904 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.4911 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.2124 calculate D2E/DX2 analytically ! ! D35 D(3,14,17,18) -39.9556 calculate D2E/DX2 analytically ! ! D36 D(15,14,17,18) -164.7365 calculate D2E/DX2 analytically ! ! D37 D(14,17,18,19) 102.0829 calculate D2E/DX2 analytically ! ! D38 D(16,17,18,19) 134.3366 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896509 0.449320 -0.051490 2 6 0 -1.773100 1.577965 -0.353294 3 6 0 -1.430760 2.873725 0.226729 4 6 0 -0.254717 2.951902 1.087787 5 6 0 0.529284 1.873222 1.320073 6 6 0 0.197734 0.590885 0.733340 7 1 0 -1.160961 -0.513636 -0.487393 8 1 0 -0.028721 3.923040 1.529064 9 1 0 1.414509 1.931123 1.949654 10 1 0 0.855890 -0.250485 0.950760 11 6 0 -2.950998 1.382475 -1.033681 12 1 0 -3.472745 2.182383 -1.545903 13 1 0 -3.235299 0.403248 -1.397734 14 6 0 -2.264727 3.950091 0.090571 15 1 0 -2.146118 4.850705 0.680761 16 1 0 -3.015411 4.041099 -0.686859 17 8 0 -3.954381 3.114987 1.023491 18 16 0 -4.328127 1.728678 0.808585 19 8 0 -4.145249 0.581889 1.635948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460595 0.000000 3 C 2.498113 1.460348 0.000000 4 C 2.823609 2.503977 1.459660 0.000000 5 C 2.437533 2.861521 2.457271 1.353576 0.000000 6 C 1.354018 2.457496 2.849562 2.429968 1.448644 7 H 1.089601 2.183459 3.472315 3.913109 3.438162 8 H 3.913814 3.476421 2.182396 1.090371 2.134667 9 H 3.397222 3.948308 3.457242 2.138018 1.087818 10 H 2.136618 3.457655 3.938741 3.392272 2.180182 11 C 2.460976 1.374259 2.474588 3.772752 4.230054 12 H 3.445834 2.162506 2.791036 4.228970 4.932103 13 H 2.698969 2.146822 3.463885 4.642986 4.870255 14 C 3.761330 2.462863 1.368431 2.455801 3.692095 15 H 4.633563 3.452425 2.150891 2.710815 4.053629 16 H 4.218331 2.778782 2.169913 3.457911 4.614361 17 O 4.196659 3.002659 2.657387 3.703815 4.661888 18 S 3.761980 2.810844 3.169295 4.262265 4.886406 19 O 3.663241 3.252129 3.821892 4.588429 4.859895 6 7 8 9 10 6 C 0.000000 7 H 2.134528 0.000000 8 H 3.433324 5.003215 0.000000 9 H 2.180871 4.306866 2.495505 0.000000 10 H 1.090113 2.491029 4.305263 2.463587 0.000000 11 C 3.696416 2.664188 4.643473 5.315915 4.593143 12 H 4.604371 3.705848 4.934229 6.013926 5.557811 13 H 4.045046 2.443823 5.589027 5.929597 4.762418 14 C 4.214396 4.634350 2.658894 4.590120 5.303114 15 H 4.862353 5.577748 2.462428 4.776203 5.925124 16 H 4.923945 4.921826 3.720829 5.570223 6.007201 17 O 4.867786 4.822123 4.039723 5.575329 5.871150 18 S 4.667296 4.091267 4.880493 5.858404 5.550796 19 O 4.435796 3.822921 5.302878 5.729725 5.116026 11 12 13 14 15 11 C 0.000000 12 H 1.083718 0.000000 13 H 1.082703 1.801015 0.000000 14 C 2.885752 2.694837 3.967008 0.000000 15 H 3.951679 3.719935 5.028551 1.083281 0.000000 16 H 2.681924 2.098079 3.713172 1.084530 1.811496 17 O 2.870599 2.775520 3.705798 2.103014 2.529822 18 S 2.326003 2.545809 2.796226 3.115741 3.811110 19 O 3.032176 3.624641 3.172246 4.155639 4.809542 16 17 18 19 16 H 0.000000 17 O 2.159779 0.000000 18 S 3.050716 1.451801 0.000000 19 O 4.317186 2.613067 1.425867 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 -1.427764 -1.401982 0.541260 2 6 0 -0.489656 -0.335180 0.880708 3 6 0 -0.762772 0.998578 0.352396 4 6 0 -1.935959 1.173662 -0.498243 5 6 0 -2.778627 0.149004 -0.766861 6 6 0 -2.515525 -1.171029 -0.231270 7 1 0 -1.214753 -2.393909 0.938672 8 1 0 -2.110143 2.171863 -0.900937 9 1 0 -3.661685 0.279140 -1.388649 10 1 0 -3.219506 -1.966331 -0.476731 11 6 0 0.678300 -0.620497 1.546337 12 1 0 1.244900 0.129577 2.085593 13 1 0 0.909974 -1.626988 1.871218 14 6 0 0.129305 2.021884 0.524578 15 1 0 0.057938 2.949570 -0.030222 16 1 0 0.886714 2.041996 1.300551 17 8 0 1.767301 1.132283 -0.449202 18 16 0 2.065473 -0.279549 -0.289363 19 8 0 1.817097 -1.382130 -1.158686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575043 0.8107619 0.6888726 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.698082861253 -2.649361852916 1.022832468149 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.925315357387 -0.633398365980 1.664296520979 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.441429959607 1.887038406709 0.665931715524 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 -3.658431470372 2.217898859172 -0.941543683742 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 -5.250843420990 0.281577456602 -1.449157345531 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -4.753654074365 -2.212924030283 -0.437036093535 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 -2.295550329525 -4.523832721284 1.773833668691 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -3.987592440522 4.104226291916 -1.702524921267 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 -6.919580900245 0.527498490184 -2.624166727895 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -6.083983969655 -3.715827702845 -0.900891835791 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 1.281800811801 -1.172568945927 2.922153033425 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 33 - 33 2.352520545444 0.244865940323 3.941200523057 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 34 - 34 1.719601611287 -3.074562495850 3.536089502100 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 C14 Shell 14 SP 6 bf 35 - 38 0.244351013685 3.820807974041 0.991309463161 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 0.109487298484 5.573880070340 -0.057112112764 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 1.675646551970 3.858813472804 2.457684527589 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 O17 Shell 17 SP 6 bf 41 - 44 3.339714155426 2.139704717467 -0.848869313925 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 S18 Shell 18 SPD 6 bf 45 - 53 3.903177678351 -0.528271410309 -0.546817346073 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 O19 Shell 19 SP 6 bf 54 - 57 3.433815930834 -2.611846691111 -2.189599630718 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 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 341.0621404162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-TS-TS.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) = -0.540824800743E-02 A.U. after 2 cycles NFock= 1 Conv=0.48D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-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=9.29D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-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 -- -1.16688 -1.09743 -1.08155 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03546 -0.00814 0.02267 0.03184 0.04512 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 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30521 0.33598 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16688 -1.09743 -1.08155 -1.01590 -0.98977 1 1 C 1S 0.03678 0.30293 -0.16240 0.14999 -0.36708 2 1PX 0.01453 -0.00725 0.01903 -0.15423 -0.03999 3 1PY 0.01570 0.10458 -0.04559 -0.00651 -0.01963 4 1PZ 0.00064 -0.03298 0.02463 -0.09604 -0.01961 5 2 C 1S 0.09722 0.38042 -0.12693 -0.27201 -0.30993 6 1PX 0.03425 -0.03683 0.04713 -0.15043 -0.04022 7 1PY 0.00677 0.03571 0.01150 -0.08259 0.18564 8 1PZ -0.00917 -0.04391 0.02570 -0.06014 -0.06058 9 3 C 1S 0.06816 0.38378 -0.10983 -0.27885 0.29213 10 1PX 0.02353 -0.01060 0.04869 -0.16613 -0.03748 11 1PY -0.01770 -0.05938 0.03625 -0.04584 0.19155 12 1PZ 0.00482 -0.00585 0.01387 -0.08309 -0.08853 13 4 C 1S 0.02353 0.30719 -0.15155 0.14493 0.38238 14 1PX 0.01036 0.03229 0.00476 -0.13180 0.03107 15 1PY -0.00766 -0.09032 0.05331 -0.10976 0.01349 16 1PZ 0.00674 0.04645 -0.01385 -0.05438 0.01746 17 5 C 1S 0.01504 0.27688 -0.16408 0.36628 0.17670 18 1PX 0.00850 0.09258 -0.04632 0.03903 0.04928 19 1PY -0.00031 -0.00294 0.00635 -0.04768 0.13499 20 1PZ 0.00493 0.06166 -0.03272 0.03947 -0.00470 21 6 C 1S 0.01744 0.28013 -0.16942 0.37492 -0.15802 22 1PX 0.00948 0.07612 -0.03874 0.01535 -0.08770 23 1PY 0.00541 0.07246 -0.03902 0.06649 0.07888 24 1PZ 0.00375 0.03008 -0.01487 -0.00704 -0.07868 25 7 H 1S 0.01326 0.09187 -0.05036 0.03753 -0.16769 26 8 H 1S 0.00663 0.09596 -0.04543 0.03483 0.17744 27 9 H 1S 0.00299 0.07871 -0.04976 0.13848 0.07085 28 10 H 1S 0.00365 0.08043 -0.05201 0.14333 -0.06413 29 11 C 1S 0.09883 0.18263 -0.02677 -0.30874 -0.30684 30 1PX 0.00115 -0.08343 0.03501 0.07196 0.09602 31 1PY 0.01570 0.03645 0.01514 -0.05434 0.02754 32 1PZ -0.04585 -0.04854 0.01273 0.04142 0.04129 33 12 H 1S 0.04544 0.07305 0.00798 -0.13948 -0.09543 34 13 H 1S 0.03501 0.05693 -0.01695 -0.10554 -0.14017 35 14 C 1S 0.04406 0.20569 -0.00371 -0.33842 0.31403 36 1PX 0.00054 -0.05321 0.03965 0.04409 -0.08911 37 1PY -0.02947 -0.08543 0.00449 0.08566 -0.03171 38 1PZ -0.00117 -0.00995 0.00107 -0.01457 -0.04006 39 15 H 1S 0.01078 0.06884 -0.00177 -0.11757 0.14626 40 16 H 1S 0.02621 0.08193 0.01761 -0.15043 0.09584 41 17 O 1S 0.39516 0.16938 0.59359 0.15443 0.03061 42 1PX 0.02486 -0.01490 0.04288 0.05873 -0.02199 43 1PY -0.23579 -0.03177 -0.17855 -0.06508 0.01468 44 1PZ 0.00749 0.03345 0.04029 -0.03085 0.00264 45 18 S 1S 0.62512 -0.05898 0.05840 0.03920 -0.00587 46 1PX -0.12195 -0.02340 -0.01397 0.03445 0.01738 47 1PY 0.01080 0.16739 0.42118 0.08139 -0.00056 48 1PZ -0.18347 0.09981 0.09827 -0.05425 -0.04739 49 1D 0 -0.02560 -0.00853 -0.03371 -0.01124 -0.00118 50 1D+1 0.01121 -0.00766 -0.00701 0.00485 0.00459 51 1D-1 0.04960 -0.02978 -0.05370 -0.00611 0.00755 52 1D+2 -0.08190 0.00794 -0.02461 -0.01970 -0.00525 53 1D-2 -0.00389 -0.01391 -0.03384 -0.00481 -0.00161 54 19 O 1S 0.47504 -0.28206 -0.47887 -0.02374 0.05898 55 1PX 0.02955 -0.02665 -0.03267 0.00838 0.00905 56 1PY 0.22482 -0.07532 -0.09055 0.00982 0.01409 57 1PZ 0.14903 -0.05984 -0.10115 -0.01354 -0.00149 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71336 1 1 C 1S 0.28026 -0.19862 -0.29883 0.04900 -0.12706 2 1PX -0.16264 -0.12120 -0.01988 0.15536 -0.18488 3 1PY 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-0.14294 0.05061 0.14544 0.10890 -0.12683 24 1PZ 0.09580 -0.12549 -0.13062 -0.02699 0.00518 25 7 H 1S 0.11609 -0.07447 -0.25268 0.02460 -0.06670 26 8 H 1S -0.12568 -0.06556 -0.24986 -0.04252 0.05751 27 9 H 1S -0.12727 0.19353 0.05822 0.12448 -0.15393 28 10 H 1S 0.15051 0.18171 0.05570 -0.11078 0.16354 29 11 C 1S -0.33200 0.31788 -0.16511 -0.09024 0.23976 30 1PX 0.02960 0.09550 -0.07815 -0.16667 0.10618 31 1PY 0.00327 0.02339 0.14302 -0.01676 0.00502 32 1PZ 0.01045 0.05888 -0.08027 -0.02336 0.13812 33 12 H 1S -0.13516 0.20956 -0.07440 -0.10493 0.18004 34 13 H 1S -0.14841 0.15591 -0.17932 -0.06041 0.15027 35 14 C 1S 0.36728 0.27447 -0.15001 0.12078 -0.20912 36 1PX -0.01727 0.09133 -0.02568 0.14434 -0.10425 37 1PY -0.00273 0.05760 -0.17512 0.07431 -0.11820 38 1PZ -0.00293 0.05001 0.04926 0.02345 -0.07157 39 15 H 1S 0.16775 0.13581 -0.17390 0.08564 -0.13452 40 16 H 1S 0.15463 0.19284 -0.06937 0.12476 -0.16430 41 17 O 1S 0.05729 -0.05195 -0.03152 0.41805 0.29724 42 1PX -0.03521 -0.04908 0.00430 -0.07435 -0.01830 43 1PY 0.03715 0.03396 -0.03245 0.25309 0.15716 44 1PZ 0.00896 0.05784 -0.01114 -0.02189 -0.04159 45 18 S 1S -0.04023 0.03296 -0.00694 -0.41636 -0.31010 46 1PX 0.01673 -0.03053 -0.00519 -0.01564 -0.02090 47 1PY 0.00275 -0.03432 0.01492 -0.00276 -0.00060 48 1PZ -0.05379 0.07896 -0.02597 -0.08776 -0.00341 49 1D 0 -0.00179 0.00709 -0.00204 -0.00191 0.00133 50 1D+1 0.00519 -0.00551 0.00104 0.00489 -0.00107 51 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00116 52 1D+2 -0.00409 0.01051 0.00028 -0.00766 -0.00643 53 1D-2 -0.00227 0.00062 -0.00223 -0.00006 0.00124 54 19 O 1S 0.06568 -0.01845 -0.00129 0.40035 0.31362 55 1PX 0.00669 -0.00848 -0.00029 -0.03161 -0.03583 56 1PY 0.00565 -0.00714 0.00759 -0.14195 -0.15212 57 1PZ -0.01140 0.02218 -0.01048 -0.13650 -0.11186 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 1 1 C 1S -0.00619 0.07844 -0.18115 -0.00656 -0.00802 2 1PX -0.11178 -0.19913 -0.05142 -0.07880 0.04880 3 1PY 0.22486 -0.20049 0.18752 0.05285 -0.05405 4 1PZ -0.12766 -0.07267 -0.10217 0.08093 0.08921 5 2 C 1S -0.10236 -0.02695 0.20187 0.05862 0.02353 6 1PX -0.15141 0.08171 0.16003 -0.10873 -0.12602 7 1PY 0.05270 0.27299 -0.03031 0.07569 0.08704 8 1PZ -0.09881 -0.01191 0.05997 0.20843 -0.02681 9 3 C 1S -0.09189 -0.02707 -0.21227 -0.01082 0.06878 10 1PX -0.11642 0.17190 -0.10950 -0.11261 -0.09374 11 1PY -0.15452 -0.16601 -0.13998 0.01968 -0.13597 12 1PZ -0.02313 0.17009 -0.05926 0.21459 0.02850 13 4 C 1S -0.00557 0.08367 0.17286 0.01083 0.01848 14 1PX -0.00722 -0.23844 -0.00777 -0.08597 0.04002 15 1PY -0.27424 0.02788 0.20118 0.05544 0.01575 16 1PZ 0.07674 -0.16294 -0.07568 0.05893 0.05471 17 5 C 1S -0.03858 -0.03064 -0.19098 -0.01698 -0.01867 18 1PX 0.30360 0.01602 0.14048 -0.04012 -0.10130 19 1PY 0.00765 0.30612 -0.03169 0.03913 0.03064 20 1PZ 0.20125 -0.07345 0.09189 0.05557 -0.04726 21 6 C 1S -0.03728 -0.02563 0.18477 0.01427 -0.02108 22 1PX 0.25916 0.12190 -0.10275 -0.04036 -0.13820 23 1PY 0.22780 -0.24831 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1PY 0.06263 -0.00535 0.04541 -0.12516 0.48182 44 1PZ 0.09598 0.13691 0.01596 -0.15939 -0.00976 45 18 S 1S 0.03073 -0.00735 0.01927 -0.00646 0.07336 46 1PX 0.00189 -0.06360 -0.04071 0.39729 0.22146 47 1PY -0.03498 0.00452 -0.02760 0.18212 -0.30999 48 1PZ 0.08731 0.08972 -0.00888 -0.21500 -0.00494 49 1D 0 0.00267 -0.00281 0.00171 0.01163 0.01554 50 1D+1 -0.00336 -0.00290 0.00068 -0.01494 -0.01176 51 1D-1 0.01246 0.01548 0.00857 -0.01635 0.06067 52 1D+2 0.00075 0.00395 0.00908 -0.03259 -0.01040 53 1D-2 0.00188 -0.00698 0.00373 0.00078 0.02734 54 19 O 1S 0.00680 0.05619 -0.05057 0.08525 -0.25812 55 1PX 0.00313 -0.04405 -0.01649 0.29482 0.30336 56 1PY -0.02289 -0.05165 0.05080 0.00585 0.20711 57 1PZ 0.04023 0.00128 0.03779 -0.26841 0.35895 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 1 1 C 1S 0.02375 0.05967 -0.02713 0.05500 0.06995 2 1PX 0.18482 -0.11684 -0.03930 -0.06122 0.08355 3 1PY 0.06889 0.40583 0.02037 -0.12805 -0.03326 4 1PZ 0.10007 -0.17738 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0.05870 44 1PZ 0.40033 -0.05094 0.28485 0.05749 0.02354 45 18 S 1S 0.07593 -0.00171 0.08338 0.05276 -0.02532 46 1PX 0.04424 0.00831 0.24949 0.12793 -0.11596 47 1PY 0.07944 -0.05549 -0.06346 -0.05514 -0.05339 48 1PZ 0.34097 -0.00658 0.24283 0.13848 -0.02358 49 1D 0 -0.04886 0.00613 -0.04651 -0.01240 0.00821 50 1D+1 -0.01744 0.00051 -0.03382 -0.02078 0.01473 51 1D-1 0.01011 0.00269 0.02945 0.00883 0.02581 52 1D+2 -0.04064 0.00253 -0.05452 -0.01551 0.00853 53 1D-2 -0.00598 0.00169 0.00105 0.00290 0.00701 54 19 O 1S 0.20934 -0.04084 0.06793 0.02768 -0.06066 55 1PX -0.03610 0.02989 0.24975 0.14086 -0.10619 56 1PY -0.37235 0.03604 -0.27033 -0.14036 0.12731 57 1PZ 0.02253 0.05637 0.17389 0.10486 0.08067 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42443 1 1 C 1S -0.02773 -0.00491 -0.00712 -0.01802 -0.00695 2 1PX -0.25220 -0.22491 -0.18169 -0.06692 -0.02087 3 1PY 0.08998 -0.15411 0.06967 -0.30204 -0.05388 4 1PZ 0.17328 -0.21052 0.14182 0.10402 0.06678 5 2 C 1S 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8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.621881 Mulliken charges: 1 1 C -0.243001 2 C 0.191527 3 C -0.141869 4 C -0.079299 5 C -0.209039 6 C -0.058312 7 H 0.161784 8 H 0.143519 9 H 0.153601 10 H 0.142549 11 C -0.529583 12 H 0.173323 13 H 0.173591 14 C -0.101571 15 H 0.147424 16 H 0.151141 17 O -0.645417 18 S 1.191512 19 O -0.621881 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081218 2 C 0.191527 3 C -0.141869 4 C 0.064221 5 C -0.055438 6 C 0.084236 11 C -0.182668 14 C 0.196995 17 O -0.645417 18 S 1.191512 19 O -0.621881 APT charges: 1 1 C -0.377251 2 C 0.421699 3 C -0.389207 4 C 0.002238 5 C -0.388791 6 C 0.092145 7 H 0.181018 8 H 0.161270 9 H 0.194627 10 H 0.172866 11 C -0.820207 12 H 0.186403 13 H 0.226170 14 C 0.035277 15 H 0.187683 16 H 0.133653 17 O -0.518848 18 S 1.084070 19 O -0.584824 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.196233 2 C 0.421699 3 C -0.389207 4 C 0.163507 5 C -0.194164 6 C 0.265011 11 C -0.407634 14 C 0.356613 17 O -0.518848 18 S 1.084070 19 O -0.584824 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4335 Y= 1.3974 Z= 2.4954 Tot= 2.8927 N-N= 3.410621404162D+02 E-N=-6.107042988515D+02 KE=-3.438855496410D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166885 -0.910247 2 O -1.097431 -1.073290 3 O -1.081554 -0.901520 4 O -1.015900 -1.014818 5 O -0.989766 -1.004421 6 O -0.902936 -0.910542 7 O -0.846319 -0.860949 8 O -0.773029 -0.778207 9 O -0.746389 -0.663229 10 O -0.713358 -0.678532 11 O -0.633003 -0.623531 12 O -0.610604 -0.581180 13 O -0.591273 -0.608801 14 O -0.564095 -0.457026 15 O -0.542228 -0.411851 16 O -0.534583 -0.438509 17 O -0.527144 -0.524049 18 O -0.517163 -0.439404 19 O -0.510289 -0.510933 20 O -0.496220 -0.483939 21 O -0.478661 -0.444152 22 O -0.454122 -0.442671 23 O -0.439608 -0.332745 24 O -0.433485 -0.429612 25 O -0.424434 -0.287719 26 O -0.399861 -0.381547 27 O -0.378280 -0.372106 28 O -0.341877 -0.293100 29 O -0.310621 -0.335647 30 V -0.035464 -0.293186 31 V -0.008138 -0.172443 32 V 0.022670 -0.138765 33 V 0.031843 -0.272277 34 V 0.045120 -0.197339 35 V 0.093210 -0.224268 36 V 0.104193 -0.046669 37 V 0.140923 -0.216703 38 V 0.143111 -0.210927 39 V 0.158655 -0.229721 40 V 0.169283 -0.198196 41 V 0.181691 -0.213866 42 V 0.187317 -0.207649 43 V 0.193707 -0.211954 44 V 0.206816 -0.223421 45 V 0.208171 -0.236786 46 V 0.212834 -0.253304 47 V 0.214352 -0.248315 48 V 0.214708 -0.242302 49 V 0.223195 -0.221078 50 V 0.224976 -0.220838 51 V 0.226758 -0.233530 52 V 0.233130 -0.242226 53 V 0.284578 -0.064569 54 V 0.294015 -0.120918 55 V 0.300055 -0.096019 56 V 0.305207 -0.103162 57 V 0.335985 -0.038828 Total kinetic energy from orbitals=-3.438855496410D+01 Exact polarizability: 132.255 0.516 127.164 18.910 -2.750 59.990 Approx polarizability: 99.466 5.277 124.269 19.031 1.581 50.905 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 --- -333.4481 -1.5771 -1.1144 -0.3375 0.0140 0.7733 Low frequencies --- 1.5336 63.4585 84.1215 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2357904 16.0799923 44.7133058 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 -- -333.4481 63.4584 84.1215 Red. masses -- 7.0650 7.4407 5.2923 Frc consts -- 0.4628 0.0177 0.0221 IR Inten -- 32.6998 1.6153 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 0.03 0.01 0.15 -0.20 0.02 0.17 2 6 0.00 0.00 -0.06 0.03 0.02 0.10 -0.06 -0.05 -0.01 3 6 0.03 -0.07 -0.04 0.06 -0.01 0.02 0.01 -0.06 -0.08 4 6 0.05 -0.01 0.01 0.16 -0.09 -0.15 0.06 -0.07 -0.16 5 6 0.00 0.00 0.02 0.21 -0.11 -0.18 -0.06 -0.01 -0.01 6 6 -0.01 0.02 0.01 0.12 -0.06 0.00 -0.22 0.04 0.20 7 1 0.00 0.02 0.02 -0.04 0.05 0.29 -0.30 0.05 0.31 8 1 0.05 0.00 0.02 0.21 -0.12 -0.26 0.18 -0.11 -0.32 9 1 0.00 0.04 0.04 0.30 -0.18 -0.32 -0.03 -0.01 -0.04 10 1 0.00 0.01 0.02 0.13 -0.07 0.01 -0.34 0.10 0.38 11 6 0.22 -0.01 -0.26 0.03 0.04 0.10 -0.05 -0.08 -0.05 12 1 -0.03 -0.04 0.06 0.07 0.06 0.03 0.01 -0.10 -0.09 13 1 0.15 -0.02 -0.25 0.03 0.06 0.15 -0.08 -0.09 -0.04 14 6 0.32 -0.17 -0.22 0.01 0.02 0.07 -0.01 -0.06 -0.03 15 1 0.44 -0.26 -0.40 0.04 0.00 0.04 0.04 -0.06 -0.05 16 1 -0.05 0.00 0.14 -0.04 0.05 0.12 -0.09 -0.04 0.05 17 8 -0.30 0.10 0.15 0.08 0.04 0.14 0.11 0.04 0.13 18 16 -0.09 0.01 0.13 -0.10 -0.02 -0.04 0.08 0.02 0.00 19 8 -0.03 0.05 0.02 -0.42 0.14 -0.16 0.17 0.14 -0.16 4 5 6 A A A Frequencies -- 115.1185 176.7559 223.9987 Red. masses -- 6.5546 8.9283 4.8682 Frc consts -- 0.0512 0.1643 0.1439 IR Inten -- 2.6426 1.3608 19.2038 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.03 -0.06 -0.03 2 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 3 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 4 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 5 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 6 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 7 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 8 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.16 9 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 10 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 11 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 12 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 13 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 14 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 15 1 0.06 0.00 0.23 -0.01 0.03 -0.21 0.27 -0.22 -0.34 16 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 17 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 18 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 19 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 7 8 9 A A A Frequencies -- 242.6771 295.1757 304.6832 Red. masses -- 3.9085 14.1857 9.0975 Frc consts -- 0.1356 0.7282 0.4976 IR Inten -- 0.1974 60.0816 71.2029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.05 0.16 -0.02 0.00 0.04 -0.01 -0.01 0.05 2 6 -0.09 0.02 0.09 -0.04 0.04 0.02 0.04 -0.02 -0.04 3 6 -0.10 0.02 0.11 0.01 0.01 -0.04 0.06 0.02 0.03 4 6 -0.14 0.04 0.16 -0.05 -0.01 0.05 0.01 -0.01 0.07 5 6 0.04 -0.04 -0.13 -0.02 -0.04 0.03 0.07 -0.04 -0.02 6 6 0.03 -0.03 -0.12 0.04 -0.06 -0.06 0.01 -0.03 0.02 7 1 -0.28 0.10 0.37 -0.02 0.03 0.10 -0.06 0.02 0.14 8 1 -0.27 0.09 0.36 -0.15 0.01 0.15 -0.04 0.00 0.11 9 1 0.14 -0.07 -0.27 -0.07 -0.02 0.11 0.12 -0.04 -0.09 10 1 0.12 -0.07 -0.25 0.12 -0.09 -0.15 -0.03 -0.01 0.07 11 6 0.04 -0.04 -0.13 -0.03 0.01 -0.03 0.08 -0.18 -0.16 12 1 0.07 -0.08 -0.11 0.10 0.00 -0.15 0.05 -0.33 0.09 13 1 0.05 -0.07 -0.24 -0.01 0.00 -0.07 0.02 -0.27 -0.36 14 6 0.02 -0.04 -0.09 0.09 -0.02 -0.09 -0.04 0.09 -0.04 15 1 0.04 -0.09 -0.18 0.20 -0.09 -0.21 -0.22 0.11 0.02 16 1 0.07 -0.01 -0.14 -0.09 0.07 0.09 0.18 0.11 -0.26 17 8 0.08 0.01 -0.03 0.27 0.22 0.48 0.34 0.09 -0.25 18 16 0.12 0.01 -0.01 -0.21 0.09 -0.32 -0.31 0.01 0.18 19 8 -0.06 0.01 0.03 0.15 -0.34 0.22 0.12 0.06 -0.02 10 11 12 A A A Frequencies -- 348.7801 420.3038 434.7272 Red. masses -- 2.7514 2.6372 2.5783 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2567 2.7049 9.3328 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 2 6 -0.06 -0.01 -0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 3 6 -0.05 -0.01 -0.03 0.00 0.13 -0.09 -0.09 0.11 0.12 4 6 -0.05 0.01 -0.01 -0.03 -0.02 -0.09 -0.06 0.01 0.05 5 6 -0.02 -0.02 -0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 6 6 -0.02 -0.02 -0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 7 1 -0.03 -0.01 0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 8 1 -0.06 0.01 0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 9 1 -0.02 -0.04 -0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 10 1 -0.02 -0.02 -0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 11 6 0.02 0.24 -0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 12 1 -0.12 0.43 -0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 13 1 0.17 0.34 0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 14 6 0.10 -0.17 0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 15 1 0.29 -0.05 0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 16 1 0.04 -0.44 0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 17 8 0.09 0.02 -0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 18 16 -0.03 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 19 8 0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 448.0421 490.0906 558.0249 Red. masses -- 2.8208 4.8934 6.7871 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1205 0.6688 1.6885 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.06 0.13 0.16 0.02 -0.11 0.30 -0.15 2 6 -0.12 0.03 0.21 0.16 0.04 0.11 0.14 0.07 0.05 3 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 0.15 0.04 0.07 4 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 0.02 -0.34 0.11 5 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 -0.22 -0.12 -0.12 6 6 0.00 0.01 -0.03 0.11 0.18 0.05 -0.24 -0.08 -0.14 7 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 -0.13 0.30 -0.09 8 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 0.01 -0.31 0.13 9 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 -0.17 0.14 -0.13 10 1 0.13 -0.04 -0.23 0.16 0.07 0.18 -0.10 -0.23 0.00 11 6 0.06 0.03 -0.07 0.13 -0.12 0.13 0.14 0.03 0.10 12 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 13 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 14 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 0.12 0.10 0.07 15 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 16 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 17 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 18 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 19 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 16 17 18 A A A Frequencies -- 702.8940 711.0795 747.7692 Red. masses -- 1.1925 2.2603 1.1286 Frc consts -- 0.3471 0.6734 0.3718 IR Inten -- 23.6063 0.2214 5.8720 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 2 6 0.02 -0.01 -0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 3 6 -0.03 0.02 0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 4 6 -0.01 0.00 -0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 5 6 -0.03 0.01 0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 6 6 0.01 0.00 -0.01 -0.04 0.01 0.05 0.00 0.00 0.01 7 1 0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 8 1 0.17 -0.08 -0.27 -0.13 0.06 0.21 0.06 -0.03 -0.11 9 1 0.05 -0.04 -0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 10 1 0.10 -0.04 -0.13 0.04 -0.01 -0.08 0.06 -0.03 -0.09 11 6 0.00 -0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 12 1 0.03 0.01 -0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 13 1 -0.06 0.02 0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 14 6 0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 0.01 15 1 -0.36 0.21 0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 16 1 0.46 -0.23 -0.45 0.09 -0.10 -0.08 -0.12 0.07 0.12 17 8 -0.02 0.00 0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 18 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 19 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 19 20 21 A A A Frequencies -- 812.5942 821.9229 853.9983 Red. masses -- 1.2638 5.8132 2.9232 Frc consts -- 0.4917 2.3138 1.2561 IR Inten -- 41.5276 3.1825 32.5697 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 -0.05 -0.16 0.00 2 6 0.03 -0.01 -0.05 0.10 0.05 0.06 0.06 -0.10 0.07 3 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 0.01 0.14 -0.01 4 6 -0.04 0.02 0.05 0.02 0.23 -0.06 -0.10 0.08 -0.08 5 6 -0.03 0.01 0.05 0.28 -0.04 0.20 -0.06 0.01 -0.03 6 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 -0.03 -0.03 -0.01 7 1 0.13 -0.05 -0.20 0.01 0.23 0.01 -0.17 -0.18 0.00 8 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 -0.15 0.03 -0.18 9 1 0.33 -0.13 -0.48 0.26 0.07 0.19 -0.06 -0.13 -0.06 10 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 -0.10 0.05 -0.08 11 6 0.00 0.00 0.03 0.14 0.00 0.09 0.10 -0.07 0.07 12 1 -0.20 0.00 0.24 0.30 -0.15 0.12 0.11 0.12 -0.17 13 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 0.55 0.02 -0.03 14 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 0.07 0.13 -0.01 15 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 0.52 0.14 -0.02 16 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 0.12 -0.15 -0.03 17 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 -0.12 0.02 18 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.03 -0.01 19 8 0.00 -0.02 -0.01 0.00 0.01 0.00 0.01 0.08 0.05 22 23 24 A A A Frequencies -- 894.1055 898.2751 948.7336 Red. masses -- 2.8537 1.9860 1.5131 Frc consts -- 1.3441 0.9441 0.8024 IR Inten -- 58.9235 44.5734 4.0295 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 2 6 0.03 -0.04 -0.01 -0.04 0.00 0.09 0.02 0.02 0.00 3 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 4 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 5 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 6 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 7 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 8 1 -0.31 0.12 0.20 0.23 -0.10 -0.41 -0.16 0.09 0.12 9 1 -0.26 0.01 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 10 1 0.03 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 11 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 12 1 -0.20 0.02 0.25 0.10 -0.07 0.04 0.34 -0.27 0.13 13 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.07 -0.16 14 6 0.05 0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 15 1 -0.08 0.15 0.15 -0.01 0.14 0.15 -0.32 -0.21 -0.22 16 1 0.01 0.10 0.04 -0.10 0.01 0.11 0.22 0.48 -0.12 17 8 -0.01 0.20 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 18 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 19 8 -0.02 -0.13 -0.09 -0.01 -0.08 -0.05 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 958.9844 962.0420 985.2727 Red. masses -- 1.5531 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9154 2.9380 2.9909 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 0.06 0.04 -0.05 -0.06 -0.06 0.01 0.09 2 6 0.03 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 -0.02 3 6 -0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 4 6 0.00 -0.03 0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 5 6 0.02 0.01 -0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 6 6 0.00 0.01 -0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 7 1 0.06 -0.16 -0.21 -0.22 0.03 0.27 0.21 -0.10 -0.34 8 1 0.23 -0.09 -0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 9 1 -0.14 0.19 0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 10 1 -0.13 0.11 -0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 11 6 0.03 0.12 0.02 0.00 0.02 0.01 0.01 0.01 0.00 12 1 0.37 -0.34 0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 13 1 -0.39 -0.10 -0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 14 6 -0.03 0.03 -0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 15 1 0.19 0.11 0.11 0.22 0.16 0.17 0.03 0.01 0.01 16 1 -0.14 -0.24 0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 17 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1037.4542 1054.7905 1106.1910 Red. masses -- 1.3557 1.2913 1.7958 Frc consts -- 0.8597 0.8465 1.2947 IR Inten -- 112.2265 6.1901 5.1992 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 -0.05 0.03 2 6 -0.03 0.01 0.04 0.00 0.00 0.01 0.01 0.04 0.00 3 6 0.00 0.00 0.00 0.02 -0.01 -0.04 0.02 -0.02 0.02 4 6 0.00 0.01 -0.01 0.01 -0.01 0.01 0.01 0.06 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 0.11 -0.09 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.16 0.02 7 1 -0.07 0.00 0.07 0.00 0.00 -0.01 0.50 0.15 0.30 8 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 0.46 0.25 0.25 9 1 -0.01 -0.01 0.01 0.01 0.04 0.01 -0.03 0.32 -0.11 10 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 -0.27 0.12 11 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 -0.02 0.00 12 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 -0.05 0.03 0.00 13 1 -0.39 0.06 0.52 -0.08 0.00 0.05 0.05 0.02 0.04 14 6 0.00 0.02 0.00 -0.09 0.03 0.08 -0.01 0.01 -0.01 15 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 0.05 0.02 0.02 16 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 -0.02 -0.05 0.00 17 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 18 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 19 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1167.2148 1185.7855 1194.5100 Red. masses -- 1.3588 13.5036 1.0618 Frc consts -- 1.0907 11.1870 0.8927 IR Inten -- 6.2909 185.3231 2.8674 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 2 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 3 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 4 6 0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 5 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.28 0.06 0.16 0.05 0.02 0.07 -0.24 -0.12 -0.12 8 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 9 1 0.13 0.54 -0.06 0.07 0.31 -0.04 0.14 0.62 -0.08 10 1 -0.31 0.38 -0.31 -0.05 0.08 -0.05 0.34 -0.41 0.34 11 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 12 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 13 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 14 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 15 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 16 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 17 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 18 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 19 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 34 35 36 A A A Frequencies -- 1272.7761 1307.3469 1322.7586 Red. masses -- 1.3231 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4722 20.4056 25.6512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.03 0.03 0.01 0.01 0.04 0.00 2 6 -0.04 -0.10 0.00 0.04 -0.02 0.03 -0.03 -0.06 -0.01 3 6 0.06 -0.05 0.06 0.03 -0.04 0.03 -0.04 -0.03 -0.02 4 6 0.00 0.03 -0.01 -0.04 0.02 -0.03 -0.03 -0.01 -0.02 5 6 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.05 0.02 6 6 -0.01 0.03 -0.01 0.01 -0.04 0.01 0.01 0.02 0.00 7 1 0.57 0.27 0.30 -0.07 -0.03 -0.04 0.08 0.06 0.04 8 1 -0.54 -0.19 -0.31 -0.08 0.00 -0.05 0.20 0.07 0.11 9 1 -0.03 -0.08 0.00 0.03 0.19 -0.03 0.07 0.20 -0.01 10 1 0.05 -0.04 0.04 -0.14 0.15 -0.13 -0.05 0.10 -0.06 11 6 -0.01 0.03 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 12 1 0.09 -0.11 0.05 -0.30 0.44 -0.26 0.13 -0.20 0.10 13 1 -0.07 0.00 -0.02 -0.52 -0.24 -0.34 0.14 0.08 0.10 14 6 -0.01 0.03 -0.02 0.00 0.00 -0.01 -0.02 -0.02 0.00 15 1 0.10 0.05 0.03 0.18 0.08 0.12 0.47 0.22 0.32 16 1 -0.01 -0.08 0.01 0.03 0.14 -0.03 0.12 0.58 -0.16 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.2544 1382.5825 1446.7076 Red. masses -- 1.8923 1.9371 6.5337 Frc consts -- 2.0599 2.1816 8.0570 IR Inten -- 5.7113 10.9672 22.7792 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.10 -0.02 0.05 0.02 0.03 -0.16 -0.18 -0.06 2 6 0.04 0.09 0.01 0.04 0.09 -0.01 0.11 0.36 -0.02 3 6 -0.08 0.04 -0.07 0.06 -0.06 0.05 0.23 -0.24 0.22 4 6 0.09 -0.04 0.07 0.05 0.03 0.03 -0.20 0.03 -0.15 5 6 0.03 0.07 0.00 -0.04 0.13 -0.06 0.06 -0.16 0.08 6 6 -0.04 0.06 -0.04 0.01 -0.13 0.04 0.00 0.18 -0.05 7 1 0.20 0.04 0.12 -0.42 -0.20 -0.22 0.05 -0.02 0.04 8 1 -0.13 -0.11 -0.05 -0.46 -0.17 -0.25 0.01 0.05 0.00 9 1 -0.08 -0.42 0.06 -0.09 -0.17 -0.01 0.15 0.39 -0.01 10 1 0.25 -0.31 0.25 -0.13 0.06 -0.10 0.26 -0.20 0.23 11 6 0.06 -0.03 0.04 -0.07 0.00 -0.05 -0.05 -0.03 -0.03 12 1 -0.15 0.24 -0.11 0.04 -0.16 0.09 -0.06 0.04 -0.02 13 1 -0.14 -0.11 -0.10 0.23 0.15 0.15 0.23 0.12 0.10 14 6 -0.04 -0.07 0.00 -0.06 -0.06 -0.02 -0.05 0.00 -0.03 15 1 0.24 0.08 0.20 0.26 0.08 0.18 0.22 0.05 0.11 16 1 0.06 0.42 -0.13 0.00 0.18 -0.07 -0.02 -0.11 0.01 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1575.2939 1650.1761 1661.8795 Red. masses -- 8.4157 9.6651 9.8385 Frc consts -- 12.3045 15.5066 16.0094 IR Inten -- 116.1634 76.1318 9.7518 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 -0.31 0.07 -0.22 2 6 0.34 -0.20 0.24 0.43 -0.04 0.24 -0.08 0.02 -0.04 3 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 -0.15 -0.17 -0.03 4 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 -0.24 -0.29 -0.08 5 6 0.07 0.08 0.02 0.04 0.02 0.02 0.21 0.40 0.03 6 6 0.09 -0.02 0.06 -0.13 0.04 -0.10 0.31 -0.18 0.25 7 1 0.21 0.13 0.09 0.11 -0.01 0.06 -0.05 0.15 -0.07 8 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 -0.03 -0.19 0.05 9 1 0.07 0.08 0.01 0.00 -0.11 0.04 0.17 0.10 0.09 10 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 0.18 0.03 0.11 11 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 0.08 -0.01 0.05 12 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 0.05 0.04 0.02 13 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 -0.04 0.00 14 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 0.14 0.16 0.04 15 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 -0.01 0.08 -0.06 16 1 -0.21 0.06 0.01 0.18 -0.04 0.10 0.11 -0.02 0.07 17 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 18 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1735.5639 2708.0754 2717.1096 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0526 4.7361 4.7626 IR Inten -- 37.1577 39.7882 50.7771 Atom AN X Y Z X Y Z X Y Z 1 6 0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 2 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 -0.18 0.03 0.00 -0.01 0.00 0.01 -0.06 0.02 8 1 0.10 -0.13 0.10 0.01 -0.05 0.02 0.00 -0.01 0.00 9 1 0.08 -0.22 0.12 -0.01 0.00 -0.01 0.00 0.00 0.00 10 1 0.02 -0.26 0.08 0.00 0.00 0.00 0.01 0.02 0.00 11 6 0.02 -0.01 0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 12 1 0.01 -0.01 -0.01 0.00 0.01 0.00 0.44 0.52 0.42 13 1 0.00 -0.02 0.00 0.00 0.01 0.00 -0.16 0.53 -0.20 14 6 -0.01 -0.02 0.00 0.05 -0.04 0.07 0.00 0.00 0.00 15 1 0.01 -0.02 0.01 -0.01 0.53 -0.29 0.00 0.00 0.00 16 1 -0.01 -0.01 0.02 -0.56 -0.06 -0.56 0.01 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.2755 2747.3638 2756.1450 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8609 53.2264 80.6885 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 5 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 6 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 7 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 8 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 9 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 10 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 12 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 13 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 16 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.7903 2765.5226 2775.9155 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7551 4.8364 4.7822 IR Inten -- 212.2823 202.9997 125.4569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 5 6 -0.02 0.00 -0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 6 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 7 1 -0.04 0.17 -0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 8 1 0.01 -0.07 0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 9 1 0.23 -0.03 0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 10 1 0.14 0.16 0.05 0.21 0.23 0.07 0.08 0.09 0.03 11 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 12 1 -0.03 -0.04 -0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 13 1 -0.02 0.08 -0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 14 6 -0.03 -0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 15 1 -0.04 0.61 -0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 16 1 0.38 0.01 0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.830482225.981632619.84742 X 0.99948 0.01443 0.02897 Y -0.01346 0.99936 -0.03327 Z -0.02943 0.03287 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): 1.65750 0.81076 0.68887 1 imaginary frequencies ignored. Zero-point vibrational energy 346558.8 (Joules/Mol) 82.82955 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.30 121.03 165.63 254.31 322.28 (Kelvin) 349.16 424.69 438.37 501.82 604.72 625.47 644.63 705.13 802.87 1011.31 1023.08 1075.87 1169.14 1182.56 1228.71 1286.42 1292.42 1365.01 1379.76 1384.16 1417.59 1492.66 1517.61 1591.56 1679.36 1706.08 1718.63 1831.24 1880.98 1903.15 1955.66 1989.23 2081.49 2266.49 2374.23 2391.07 2497.09 3896.31 3909.31 3948.40 3952.84 3965.47 3973.60 3978.97 3993.92 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095967 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137728 Sum of electronic and thermal Free Energies= 0.090559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.188 99.276 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 4.347 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.181 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.805 1.927 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.721773D-44 -44.141599 -101.639789 Total V=0 0.373946D+17 16.572809 38.160303 Vib (Bot) 0.934676D-58 -58.029339 -133.617491 Vib (Bot) 1 0.325280D+01 0.512257 1.179515 Vib (Bot) 2 0.244657D+01 0.388557 0.894685 Vib (Bot) 3 0.177716D+01 0.249727 0.575017 Vib (Bot) 4 0.113758D+01 0.055981 0.128902 Vib (Bot) 5 0.881566D+00 -0.054745 -0.126055 Vib (Bot) 6 0.807000D+00 -0.093126 -0.214431 Vib (Bot) 7 0.646022D+00 -0.189753 -0.436922 Vib (Bot) 8 0.622524D+00 -0.205844 -0.473973 Vib (Bot) 9 0.529404D+00 -0.276213 -0.636004 Vib (Bot) 10 0.417671D+00 -0.379166 -0.873062 Vib (Bot) 11 0.399318D+00 -0.398681 -0.917998 Vib (Bot) 12 0.383356D+00 -0.416398 -0.958792 Vib (Bot) 13 0.338290D+00 -0.470711 -1.083851 Vib (Bot) 14 0.279058D+00 -0.554306 -1.276336 Vib (V=0) 0.484250D+03 2.685069 6.182601 Vib (V=0) 1 0.379100D+01 0.578754 1.332630 Vib (V=0) 2 0.299713D+01 0.476706 1.097657 Vib (V=0) 3 0.234616D+01 0.370357 0.852779 Vib (V=0) 4 0.174261D+01 0.241201 0.555385 Vib (V=0) 5 0.151349D+01 0.179979 0.414417 Vib (V=0) 6 0.144934D+01 0.161171 0.371109 Vib (V=0) 7 0.131691D+01 0.119557 0.275289 Vib (V=0) 8 0.129846D+01 0.113428 0.261178 Vib (V=0) 9 0.122820D+01 0.089267 0.205546 Vib (V=0) 10 0.115150D+01 0.061263 0.141063 Vib (V=0) 11 0.113989D+01 0.056862 0.130929 Vib (V=0) 12 0.113005D+01 0.053097 0.122261 Vib (V=0) 13 0.110369D+01 0.042847 0.098658 Vib (V=0) 14 0.107260D+01 0.030439 0.070088 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902039D+06 5.955225 13.712413 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002862 0.000001412 -0.000002903 2 6 0.000014693 0.000004503 0.000005823 3 6 0.000000023 -0.000006505 0.000000998 4 6 -0.000003170 -0.000002176 0.000001166 5 6 0.000001297 -0.000001369 -0.000001513 6 6 0.000002466 0.000001712 0.000001786 7 1 -0.000000004 0.000000101 -0.000000185 8 1 -0.000000140 0.000000119 0.000000153 9 1 0.000000251 -0.000000015 -0.000000133 10 1 -0.000000278 -0.000000189 0.000000681 11 6 -0.000006807 -0.000002150 -0.000002221 12 1 -0.000002241 0.000001592 0.000001862 13 1 0.000000063 -0.000001015 -0.000001200 14 6 0.000004384 0.000011278 -0.000001748 15 1 0.000002132 -0.000000266 -0.000000801 16 1 -0.000001699 0.000000763 -0.000004325 17 8 0.000002429 0.000005630 0.000000168 18 16 -0.000010663 -0.000011438 0.000001552 19 8 0.000000124 -0.000001987 0.000000839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014693 RMS 0.000003979 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015179 RMS 0.000003358 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03908 0.00558 0.00702 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02664 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03445 0.06439 0.07425 0.08136 0.08681 Eigenvalues --- 0.09753 0.10323 0.10870 0.10939 0.11147 Eigenvalues --- 0.11329 0.13954 0.14789 0.14969 0.16478 Eigenvalues --- 0.19681 0.24027 0.26150 0.26251 0.26430 Eigenvalues --- 0.26929 0.27280 0.27437 0.28033 0.28418 Eigenvalues --- 0.31186 0.40346 0.41841 0.44154 0.46893 Eigenvalues --- 0.49351 0.60788 0.64174 0.67703 0.70873 Eigenvalues --- 0.89973 Eigenvectors required to have negative eigenvalues: R17 D15 D22 D25 D13 1 -0.70904 0.30529 -0.29622 -0.25698 0.23899 R18 R19 A29 R5 D14 1 -0.17499 0.14831 -0.13238 0.12577 -0.11687 Angle between quadratic step and forces= 71.06 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013449 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 2.76012 0.00000 0.00000 -0.00002 -0.00002 2.76011 R2 2.55872 0.00000 0.00000 0.00001 0.00001 2.55873 R3 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R4 2.75966 -0.00001 0.00000 -0.00003 -0.00003 2.75963 R5 2.59697 0.00001 0.00000 0.00004 0.00004 2.59701 R6 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75835 R7 2.58596 0.00001 0.00000 0.00002 0.00002 2.58598 R8 2.55789 0.00000 0.00000 0.00001 0.00001 2.55789 R9 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R10 2.73754 0.00000 0.00000 -0.00001 -0.00001 2.73753 R11 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04793 0.00000 0.00000 0.00001 0.00001 2.04794 R14 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R15 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R16 2.04947 0.00000 0.00000 0.00002 0.00002 2.04948 R17 3.97412 0.00001 0.00000 0.00001 0.00001 3.97413 R18 4.08139 0.00000 0.00000 0.00014 0.00014 4.08153 R19 2.74351 0.00002 0.00000 0.00004 0.00004 2.74355 R20 2.69450 0.00000 0.00000 0.00001 0.00001 2.69451 A1 2.12233 0.00000 0.00000 -0.00001 -0.00001 2.12233 A2 2.04271 0.00000 0.00000 0.00001 0.00001 2.04271 A3 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A4 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 A5 2.10225 0.00000 0.00000 0.00000 0.00000 2.10224 A6 2.12209 0.00000 0.00000 -0.00001 -0.00001 2.12208 A7 2.06087 0.00000 0.00000 -0.00001 -0.00001 2.06087 A8 2.11243 0.00000 0.00000 0.00001 0.00001 2.11244 A9 2.10318 0.00000 0.00000 0.00000 0.00000 2.10318 A10 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A11 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A12 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A13 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A14 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A15 2.05756 0.00000 0.00000 0.00000 0.00000 2.05757 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A18 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A19 2.14321 0.00000 0.00000 -0.00002 -0.00002 2.14319 A20 2.11787 0.00000 0.00000 -0.00001 -0.00001 2.11786 A21 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A22 2.13294 0.00000 0.00000 -0.00001 -0.00001 2.13293 A23 2.16417 0.00000 0.00000 -0.00002 -0.00002 2.16416 A24 1.70435 0.00001 0.00000 -0.00007 -0.00007 1.70428 A25 1.97857 0.00000 0.00000 0.00003 0.00003 1.97860 A26 1.74815 0.00000 0.00000 0.00004 0.00004 1.74819 A27 2.11806 0.00001 0.00000 0.00011 0.00011 2.11817 A28 1.98685 0.00001 0.00000 0.00013 0.00013 1.98698 A29 2.27717 0.00000 0.00000 -0.00002 -0.00002 2.27715 D1 -0.00317 0.00000 0.00000 0.00011 0.00011 -0.00306 D2 -3.02158 0.00000 0.00000 0.00013 0.00013 -3.02145 D3 3.13990 0.00000 0.00000 0.00010 0.00010 3.14000 D4 0.12149 0.00000 0.00000 0.00012 0.00012 0.12161 D5 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D6 -3.13225 0.00000 0.00000 -0.00002 -0.00002 -3.13227 D7 -3.12841 0.00000 0.00000 0.00001 0.00001 -3.12840 D8 0.00781 0.00000 0.00000 -0.00001 -0.00001 0.00780 D9 -0.02023 0.00000 0.00000 -0.00018 -0.00018 -0.02041 D10 -3.03822 0.00000 0.00000 -0.00022 -0.00022 -3.03844 D11 2.99669 0.00000 0.00000 -0.00020 -0.00020 2.99649 D12 -0.02130 0.00000 0.00000 -0.00024 -0.00024 -0.02154 D13 -2.79868 0.00000 0.00000 0.00005 0.00005 -2.79862 D14 -0.04711 0.00000 0.00000 -0.00005 -0.00005 -0.04716 D15 0.47113 0.00000 0.00000 0.00007 0.00007 0.47120 D16 -3.06050 0.00000 0.00000 -0.00003 -0.00003 -3.06052 D17 0.03398 0.00000 0.00000 0.00015 0.00015 0.03413 D18 -3.11830 0.00000 0.00000 0.00013 0.00013 -3.11818 D19 3.05265 0.00000 0.00000 0.00019 0.00019 3.05284 D20 -0.09963 0.00000 0.00000 0.00017 0.00017 -0.09946 D21 2.90584 0.00000 0.00000 0.00005 0.00005 2.90588 D22 -0.37592 0.00000 0.00000 0.00002 0.00002 -0.37590 D23 1.03557 0.00000 0.00000 0.00005 0.00005 1.03562 D24 -0.10917 0.00000 0.00000 0.00001 0.00001 -0.10917 D25 2.89226 0.00000 0.00000 -0.00002 -0.00002 2.89224 D26 -1.97944 0.00000 0.00000 0.00001 0.00001 -1.97943 D27 -0.02331 0.00000 0.00000 -0.00005 -0.00005 -0.02336 D28 3.12595 0.00000 0.00000 -0.00003 -0.00003 3.12592 D29 3.12944 0.00000 0.00000 -0.00002 -0.00002 3.12942 D30 -0.00449 0.00000 0.00000 -0.00001 -0.00001 -0.00449 D31 -0.00152 0.00000 0.00000 -0.00003 -0.00003 -0.00155 D32 -3.13793 0.00000 0.00000 -0.00001 -0.00001 -3.13795 D33 3.13271 0.00000 0.00000 -0.00004 -0.00004 3.13267 D34 -0.00371 0.00000 0.00000 -0.00003 -0.00003 -0.00373 D35 -0.69736 0.00000 0.00000 0.00008 0.00008 -0.69728 D36 -2.87519 0.00000 0.00000 0.00010 0.00010 -2.87509 D37 1.78168 0.00000 0.00000 -0.00013 -0.00013 1.78155 D38 2.34462 0.00000 0.00000 -0.00010 -0.00010 2.34451 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000413 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-3.481575D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4606 -DE/DX = 0.0 ! ! R2 R(1,6) 1.354 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4603 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4597 -DE/DX = 0.0 ! ! R7 R(3,14) 1.3684 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3536 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0904 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4486 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0878 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0901 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0837 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0827 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0845 -DE/DX = 0.0 ! ! R17 R(14,17) 2.103 -DE/DX = 0.0 ! ! R18 R(16,17) 2.1598 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4518 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.6006 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.0384 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3609 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.573 -DE/DX = 0.0 ! ! A5 A(1,2,11) 120.45 -DE/DX = 0.0 ! ! A6 A(3,2,11) 121.5868 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0794 -DE/DX = 0.0 ! ! A8 A(2,3,14) 121.0332 -DE/DX = 0.0 ! ! A9 A(4,3,14) 120.5031 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.6828 -DE/DX = 0.0 ! ! A11 A(3,4,8) 116.964 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.3503 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2223 -DE/DX = 0.0 ! ! A14 A(4,5,9) 121.8866 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.8897 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8153 -DE/DX = 0.0 ! ! A17 A(1,6,10) 121.5222 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.6618 -DE/DX = 0.0 ! ! A19 A(2,11,12) 122.7968 -DE/DX = 0.0 ! ! A20 A(2,11,13) 121.3453 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.4716 -DE/DX = 0.0 ! ! A22 A(3,14,15) 122.2083 -DE/DX = 0.0 ! ! A23 A(3,14,16) 123.9979 -DE/DX = 0.0 ! ! A24 A(3,14,17) 97.6523 -DE/DX = 0.0 ! ! A25 A(15,14,16) 113.3637 -DE/DX = 0.0 ! ! A26 A(15,14,17) 100.1614 -DE/DX = 0.0 ! ! A27 A(14,17,18) 121.356 -DE/DX = 0.0 ! ! A28 A(16,17,18) 113.8381 -DE/DX = 0.0 ! ! A29 A(17,18,19) 130.4724 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1817 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -173.1239 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9029 -DE/DX = 0.0 ! ! D4 D(7,1,2,11) 6.9607 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.8436 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.4644 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.2446 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.4473 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.1593 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -174.0774 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 171.6978 -DE/DX = 0.0 ! ! D12 D(11,2,3,14) -1.2203 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) -160.3523 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) -2.6993 -DE/DX = 0.0 ! ! D15 D(3,2,11,12) 26.9935 -DE/DX = 0.0 ! ! D16 D(3,2,11,13) -175.3535 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 1.9467 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) -178.6657 -DE/DX = 0.0 ! ! D19 D(14,3,4,5) 174.9039 -DE/DX = 0.0 ! ! D20 D(14,3,4,8) -5.7085 -DE/DX = 0.0 ! ! D21 D(2,3,14,15) 166.4921 -DE/DX = 0.0 ! ! D22 D(2,3,14,16) -21.5389 -DE/DX = 0.0 ! ! D23 D(2,3,14,17) 59.3335 -DE/DX = 0.0 ! ! D24 D(4,3,14,15) -6.255 -DE/DX = 0.0 ! ! D25 D(4,3,14,16) 165.714 -DE/DX = 0.0 ! ! D26 D(4,3,14,17) -113.4136 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -1.3355 -DE/DX = 0.0 ! ! D28 D(3,4,5,9) 179.1038 -DE/DX = 0.0 ! ! D29 D(8,4,5,6) 179.3036 -DE/DX = 0.0 ! ! D30 D(8,4,5,9) -0.2571 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.0869 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -179.7904 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.4911 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.2124 -DE/DX = 0.0 ! ! D35 D(3,14,17,18) -39.9556 -DE/DX = 0.0 ! ! D36 D(15,14,17,18) -164.7365 -DE/DX = 0.0 ! ! D37 D(14,17,18,19) 102.0829 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 27 12:02:24 2016.