Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7488. 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 26-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Ex tra_Diels_Alder\Product_endo\aoz15_ex_3_extra_endo_product_from_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.10237 0.94286 0.30941 C 0.30406 0.86191 0.84385 C 0.47915 -0.33861 1.71519 C 0.07268 -1.50951 1.1977 C -0.49767 -1.42988 -0.19567 C -1.5896 -0.35813 -0.21618 H 0.65416 1.79861 1.31332 H 0.94625 -0.21209 2.68496 H 0.15015 -2.47295 1.67944 H -0.80129 -2.40209 -0.63211 C -2.82206 -0.60318 -0.66117 C -1.80622 2.07829 0.31041 H -1.4345 3.01288 0.70335 H -2.81243 2.15568 -0.07636 H -3.13783 -1.56528 -1.04092 H -3.60952 0.13807 -0.68113 S 1.3197 0.48164 -0.69282 O 2.68447 0.24319 -0.24399 O 0.53371 -0.9672 -1.09848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5067 estimate D2E/DX2 ! ! R2 R(1,6) 1.4853 estimate D2E/DX2 ! ! R3 R(1,12) 1.3359 estimate D2E/DX2 ! ! R4 R(2,3) 1.4937 estimate D2E/DX2 ! ! R5 R(2,7) 1.1047 estimate D2E/DX2 ! ! R6 R(2,17) 1.8808 estimate D2E/DX2 ! ! R7 R(3,4) 1.3431 estimate D2E/DX2 ! ! R8 R(3,8) 1.0838 estimate D2E/DX2 ! ! R9 R(4,5) 1.5077 estimate D2E/DX2 ! ! R10 R(4,9) 1.08 estimate D2E/DX2 ! ! R11 R(5,6) 1.5302 estimate D2E/DX2 ! ! R12 R(5,10) 1.1081 estimate D2E/DX2 ! ! R13 R(5,19) 1.4467 estimate D2E/DX2 ! ! R14 R(6,11) 1.3331 estimate D2E/DX2 ! ! R15 R(11,15) 1.0815 estimate D2E/DX2 ! ! R16 R(11,16) 1.0816 estimate D2E/DX2 ! ! R17 R(12,13) 1.0798 estimate D2E/DX2 ! ! R18 R(12,14) 1.0808 estimate D2E/DX2 ! ! R19 R(17,18) 1.4563 estimate D2E/DX2 ! ! R20 R(17,19) 1.6975 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.6218 estimate D2E/DX2 ! ! A2 A(2,1,12) 122.4931 estimate D2E/DX2 ! ! A3 A(6,1,12) 124.8825 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.0701 estimate D2E/DX2 ! ! A5 A(1,2,7) 113.6408 estimate D2E/DX2 ! ! A6 A(1,2,17) 103.0095 estimate D2E/DX2 ! ! A7 A(3,2,7) 113.3558 estimate D2E/DX2 ! ! A8 A(3,2,17) 104.5252 estimate D2E/DX2 ! ! A9 A(7,2,17) 110.3355 estimate D2E/DX2 ! ! A10 A(2,3,4) 116.1311 estimate D2E/DX2 ! ! A11 A(2,3,8) 118.5977 estimate D2E/DX2 ! ! A12 A(4,3,8) 125.2357 estimate D2E/DX2 ! ! A13 A(3,4,5) 115.1201 estimate D2E/DX2 ! ! A14 A(3,4,9) 125.7418 estimate D2E/DX2 ! ! A15 A(5,4,9) 119.1113 estimate D2E/DX2 ! ! A16 A(4,5,6) 108.6224 estimate D2E/DX2 ! ! A17 A(4,5,10) 114.9177 estimate D2E/DX2 ! ! A18 A(4,5,19) 108.9011 estimate D2E/DX2 ! ! A19 A(6,5,10) 114.4389 estimate D2E/DX2 ! ! A20 A(6,5,19) 106.0443 estimate D2E/DX2 ! ! A21 A(10,5,19) 103.3061 estimate D2E/DX2 ! ! A22 A(1,6,5) 112.0036 estimate D2E/DX2 ! ! A23 A(1,6,11) 125.6199 estimate D2E/DX2 ! ! A24 A(5,6,11) 122.3765 estimate D2E/DX2 ! ! A25 A(6,11,15) 123.4153 estimate D2E/DX2 ! ! A26 A(6,11,16) 123.5919 estimate D2E/DX2 ! ! A27 A(15,11,16) 112.9928 estimate D2E/DX2 ! ! A28 A(1,12,13) 123.6783 estimate D2E/DX2 ! ! A29 A(1,12,14) 123.4444 estimate D2E/DX2 ! ! A30 A(13,12,14) 112.8758 estimate D2E/DX2 ! ! A31 A(2,17,18) 106.6993 estimate D2E/DX2 ! ! A32 A(2,17,19) 96.764 estimate D2E/DX2 ! ! A33 A(18,17,19) 111.5813 estimate D2E/DX2 ! ! A34 A(5,19,17) 116.9972 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -46.0877 estimate D2E/DX2 ! ! D2 D(6,1,2,7) -175.3158 estimate D2E/DX2 ! ! D3 D(6,1,2,17) 65.3119 estimate D2E/DX2 ! ! D4 D(12,1,2,3) 134.4644 estimate D2E/DX2 ! ! D5 D(12,1,2,7) 5.2362 estimate D2E/DX2 ! ! D6 D(12,1,2,17) -114.136 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -4.9759 estimate D2E/DX2 ! ! D8 D(2,1,6,11) 175.0048 estimate D2E/DX2 ! ! D9 D(12,1,6,5) 174.4565 estimate D2E/DX2 ! ! D10 D(12,1,6,11) -5.5628 estimate D2E/DX2 ! ! D11 D(2,1,12,13) -0.9994 estimate D2E/DX2 ! ! D12 D(2,1,12,14) 179.4705 estimate D2E/DX2 ! ! D13 D(6,1,12,13) 179.6218 estimate D2E/DX2 ! ! D14 D(6,1,12,14) 0.0917 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 50.6975 estimate D2E/DX2 ! ! D16 D(1,2,3,8) -131.354 estimate D2E/DX2 ! ! D17 D(7,2,3,4) -179.923 estimate D2E/DX2 ! ! D18 D(7,2,3,8) -1.9745 estimate D2E/DX2 ! ! D19 D(17,2,3,4) -59.7302 estimate D2E/DX2 ! ! D20 D(17,2,3,8) 118.2183 estimate D2E/DX2 ! ! D21 D(1,2,17,18) -174.027 estimate D2E/DX2 ! ! D22 D(1,2,17,19) -59.0478 estimate D2E/DX2 ! ! D23 D(3,2,17,18) -57.8578 estimate D2E/DX2 ! ! D24 D(3,2,17,19) 57.1214 estimate D2E/DX2 ! ! D25 D(7,2,17,18) 64.3351 estimate D2E/DX2 ! ! D26 D(7,2,17,19) 179.3143 estimate D2E/DX2 ! ! D27 D(2,3,4,5) 0.1953 estimate D2E/DX2 ! ! D28 D(2,3,4,9) 178.2848 estimate D2E/DX2 ! ! D29 D(8,3,4,5) -177.5994 estimate D2E/DX2 ! ! D30 D(8,3,4,9) 0.4901 estimate D2E/DX2 ! ! D31 D(3,4,5,6) -52.2719 estimate D2E/DX2 ! ! D32 D(3,4,5,10) 178.09 estimate D2E/DX2 ! ! D33 D(3,4,5,19) 62.7934 estimate D2E/DX2 ! ! D34 D(9,4,5,6) 129.503 estimate D2E/DX2 ! ! D35 D(9,4,5,10) -0.1352 estimate D2E/DX2 ! ! D36 D(9,4,5,19) -115.4317 estimate D2E/DX2 ! ! D37 D(4,5,6,1) 53.3481 estimate D2E/DX2 ! ! D38 D(4,5,6,11) -126.6333 estimate D2E/DX2 ! ! D39 D(10,5,6,1) -176.7494 estimate D2E/DX2 ! ! D40 D(10,5,6,11) 3.2691 estimate D2E/DX2 ! ! D41 D(19,5,6,1) -63.5621 estimate D2E/DX2 ! ! D42 D(19,5,6,11) 116.4564 estimate D2E/DX2 ! ! D43 D(4,5,19,17) -53.7899 estimate D2E/DX2 ! ! D44 D(6,5,19,17) 62.9331 estimate D2E/DX2 ! ! D45 D(10,5,19,17) -176.3777 estimate D2E/DX2 ! ! D46 D(1,6,11,15) 179.7319 estimate D2E/DX2 ! ! D47 D(1,6,11,16) -0.2139 estimate D2E/DX2 ! ! D48 D(5,6,11,15) -0.2893 estimate D2E/DX2 ! ! D49 D(5,6,11,16) 179.7649 estimate D2E/DX2 ! ! D50 D(2,17,19,5) -2.9543 estimate D2E/DX2 ! ! D51 D(18,17,19,5) 108.0288 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102374 0.942860 0.309405 2 6 0 0.304064 0.861910 0.843850 3 6 0 0.479153 -0.338613 1.715188 4 6 0 0.072677 -1.509505 1.197695 5 6 0 -0.497670 -1.429878 -0.195672 6 6 0 -1.589604 -0.358130 -0.216177 7 1 0 0.654157 1.798606 1.313319 8 1 0 0.946254 -0.212093 2.684959 9 1 0 0.150147 -2.472949 1.679438 10 1 0 -0.801285 -2.402085 -0.632107 11 6 0 -2.822063 -0.603176 -0.661171 12 6 0 -1.806218 2.078286 0.310412 13 1 0 -1.434500 3.012879 0.703346 14 1 0 -2.812425 2.155681 -0.076357 15 1 0 -3.137834 -1.565281 -1.040918 16 1 0 -3.609518 0.138069 -0.681128 17 16 0 1.319702 0.481640 -0.692824 18 8 0 2.684465 0.243188 -0.243994 19 8 0 0.533708 -0.967198 -1.098484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506736 0.000000 3 C 2.473788 1.493701 0.000000 4 C 2.860751 2.408808 1.343134 0.000000 5 C 2.500131 2.641150 2.407577 1.507683 0.000000 6 C 1.485330 2.489605 2.830249 2.467362 1.530158 7 H 2.196712 1.104702 2.181703 3.360816 3.745246 8 H 3.342761 2.226112 1.083811 2.158325 3.444699 9 H 3.887615 3.441392 2.159841 1.079955 2.241362 10 H 3.487944 3.748854 3.377459 2.215555 1.108081 11 C 2.507903 3.766196 4.076163 3.557574 2.510563 12 C 1.335885 2.493475 3.610778 4.146054 3.778311 13 H 2.133184 2.769298 3.989786 4.792486 4.628604 14 H 2.131671 3.497589 4.501735 4.835350 4.269492 15 H 3.501034 4.614138 4.709929 3.914317 2.775471 16 H 2.813293 4.262115 4.763065 4.450060 3.518199 17 S 2.661511 1.880822 2.679153 3.015591 2.684009 18 O 3.890494 2.689336 3.006707 3.460034 3.595479 19 O 2.882228 2.677879 2.883547 2.403973 1.446680 6 7 8 9 10 6 C 0.000000 7 H 3.467756 0.000000 8 H 3.855968 2.451454 0.000000 9 H 3.330548 4.316741 2.599294 0.000000 10 H 2.229842 4.852710 4.341991 2.500697 0.000000 11 C 1.333050 4.663826 5.054676 4.220016 2.705635 12 C 2.502067 2.671608 4.296558 5.139585 4.687425 13 H 3.497611 2.491789 4.471602 5.792941 5.613041 14 H 2.798944 3.751785 5.230572 5.769217 5.012661 15 H 2.129419 5.589040 5.691489 4.362914 2.515319 16 H 2.131301 4.991405 5.675228 5.150220 3.786946 17 S 3.065366 2.490373 3.468450 3.965486 3.580243 18 O 4.316251 2.994445 3.436193 4.183271 4.393012 19 O 2.378631 3.671645 3.880054 3.182963 2.014600 11 12 13 14 15 11 C 0.000000 12 C 3.027566 0.000000 13 H 4.106469 1.079831 0.000000 14 H 2.820176 1.080756 1.800390 0.000000 15 H 1.081464 4.107904 5.186844 3.857697 0.000000 16 H 1.081632 2.828336 3.861606 2.252080 1.803701 17 S 4.281594 3.650635 3.992755 4.500769 4.917386 18 O 5.586790 4.882744 5.053169 5.822502 6.148562 19 O 3.403668 4.090870 4.791810 4.689747 3.720381 16 17 18 19 16 H 0.000000 17 S 4.941193 0.000000 18 O 6.310020 1.456326 0.000000 19 O 4.308378 1.697492 2.611694 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 -1.072844 0.939270 0.166135 2 6 0 0.334997 0.968605 0.702210 3 6 0 0.543982 -0.103218 1.721357 4 6 0 0.171684 -1.342497 1.361369 5 6 0 -0.399821 -1.460668 -0.028784 6 6 0 -1.522116 -0.432313 -0.184750 7 1 0 0.657702 1.967921 1.045131 8 1 0 1.006627 0.161360 2.665075 9 1 0 0.276523 -2.232682 1.963766 10 1 0 -0.675068 -2.489564 -0.334488 11 6 0 -2.746731 -0.768172 -0.590384 12 6 0 -1.809054 2.044630 0.022039 13 1 0 -1.464623 3.032550 0.289278 14 1 0 -2.816822 2.042379 -0.368386 15 1 0 -3.034455 -1.780049 -0.841153 16 1 0 -3.555166 -0.058610 -0.703881 17 16 0 1.362139 0.421384 -0.775295 18 8 0 2.732907 0.282313 -0.303553 19 8 0 0.618402 -1.089723 -0.987169 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6585804 0.9800100 0.8654359 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.027381425385 1.774963680411 0.313949126269 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 0.633051690070 1.830398229458 1.326984430444 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 1.027977223311 -0.195054304065 3.252893828332 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.324435666738 -2.536952120924 2.572614502266 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 -0.755553116782 -2.760261987210 -0.054393711698 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 -2.876381863371 -0.816952302868 -0.349126374984 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 1.242876252952 3.718831133847 1.975012241026 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 1.902250189109 0.304926979430 5.036262591159 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 0.522551954038 -4.219157994613 3.710979272111 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 -1.275693381157 -4.704594747722 -0.632091627130 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 -5.190568561837 -1.451633957798 -1.115664909537 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 -3.418617065329 3.863791138217 0.041647047904 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 H13 Shell 13 S 6 bf 37 - 37 -2.767736815576 5.730689370040 0.546656158253 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -5.323022424313 3.859537466063 -0.696148940202 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 H15 Shell 15 S 6 bf 39 - 39 -5.734288754175 -3.363804359704 -1.589548518067 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 -6.718290745663 -0.110756334674 -1.330141511528 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 S17 Shell 17 SPD 6 bf 41 - 49 2.574070035676 0.796300192459 -1.465094590804 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 O18 Shell 18 SP 6 bf 50 - 53 5.164445945341 0.533494206468 -0.573631577057 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 O19 Shell 19 SP 6 bf 54 - 57 1.168611288344 -2.059277311885 -1.865479653786 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 351.1732180856 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) = -0.340753830119E-01 A.U. after 20 cycles NFock= 19 Conv=0.52D-08 -V/T= 0.9990 ********************************************************************** 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 -- -1.17452 -1.11417 -1.04111 -1.01076 -0.99246 Alpha occ. eigenvalues -- -0.90443 -0.86747 -0.80189 -0.78410 -0.71294 Alpha occ. eigenvalues -- -0.64623 -0.64034 -0.61317 -0.60092 -0.56076 Alpha occ. eigenvalues -- -0.54954 -0.53107 -0.52514 -0.50995 -0.48444 Alpha occ. eigenvalues -- -0.47805 -0.47419 -0.45594 -0.43666 -0.41088 Alpha occ. eigenvalues -- -0.40035 -0.38619 -0.36642 -0.32418 Alpha virt. eigenvalues -- -0.01185 -0.00302 0.01391 0.03077 0.04609 Alpha virt. eigenvalues -- 0.05548 0.11175 0.11467 0.12639 0.13104 Alpha virt. eigenvalues -- 0.13531 0.14637 0.18443 0.18830 0.19450 Alpha virt. eigenvalues -- 0.19803 0.20258 0.20493 0.20565 0.20890 Alpha virt. eigenvalues -- 0.21121 0.21372 0.21573 0.21763 0.22618 Alpha virt. eigenvalues -- 0.22677 0.23120 0.26578 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17452 -1.11417 -1.04111 -1.01076 -0.99246 1 1 C 1S 0.18088 -0.25031 -0.39908 -0.10793 0.27550 2 1PX 0.06404 -0.00924 0.05190 0.14833 0.02720 3 1PY -0.04654 0.06046 -0.05860 0.01472 0.18061 4 1PZ 0.00805 0.00033 0.00249 0.08048 0.01065 5 2 C 1S 0.28253 -0.14370 -0.20912 0.25280 0.20329 6 1PX 0.01866 0.09708 0.08639 0.03568 -0.06492 7 1PY -0.08848 0.05446 -0.02952 -0.08260 0.06793 8 1PZ -0.04775 -0.01795 0.00581 0.09693 -0.06345 9 3 C 1S 0.21950 -0.17935 -0.07510 0.44033 -0.10303 10 1PX -0.02143 0.05272 0.02062 -0.02707 0.01954 11 1PY -0.00610 0.03979 -0.05354 -0.04937 0.12518 12 1PZ -0.09981 0.05845 0.01510 -0.05463 -0.00963 13 4 C 1S 0.19161 -0.22655 0.03594 0.32415 -0.27287 14 1PX 0.00324 0.02583 0.00741 0.05074 0.03429 15 1PY 0.08034 -0.06055 -0.03612 0.13637 -0.00586 16 1PZ -0.06056 0.06894 -0.05414 0.05775 0.03309 17 5 C 1S 0.22293 -0.32550 0.17722 -0.07367 -0.27299 18 1PX 0.05900 -0.01535 0.15950 0.05568 0.11696 19 1PY 0.08898 -0.07974 -0.00088 -0.02019 0.02428 20 1PZ 0.00221 0.00288 -0.10441 0.16072 -0.10326 21 6 C 1S 0.15978 -0.29602 -0.21228 -0.32792 -0.26724 22 1PX 0.07394 -0.06111 0.08492 0.13124 0.07522 23 1PY 0.00954 0.00176 -0.11561 0.01492 0.17243 24 1PZ 0.01981 -0.01756 -0.01634 0.07227 0.01984 25 7 H 1S 0.08841 -0.03339 -0.09820 0.09627 0.10329 26 8 H 1S 0.05914 -0.04582 -0.03111 0.16723 -0.03251 27 9 H 1S 0.04642 -0.06480 0.01656 0.11268 -0.11270 28 10 H 1S 0.05735 -0.10944 0.07014 -0.05403 -0.13483 29 11 C 1S 0.04126 -0.13456 -0.18069 -0.36243 -0.29974 30 1PX 0.03466 -0.07523 -0.04940 -0.09950 -0.09004 31 1PY 0.00760 -0.01712 -0.05175 -0.03614 0.02254 32 1PZ 0.01044 -0.02419 -0.02794 -0.02634 -0.02990 33 12 C 1S 0.05302 -0.11003 -0.32748 -0.14891 0.31576 34 1PX 0.02904 -0.03233 -0.06589 0.01096 0.08161 35 1PY -0.03301 0.05957 0.10807 0.05634 -0.05358 36 1PZ 0.00513 -0.00531 -0.01398 0.01630 0.01851 37 13 H 1S 0.01862 -0.03351 -0.11871 -0.04002 0.13767 38 14 H 1S 0.01412 -0.03952 -0.12413 -0.08159 0.10206 39 15 H 1S 0.01312 -0.04644 -0.05147 -0.13630 -0.13457 40 16 H 1S 0.01174 -0.04415 -0.08532 -0.14480 -0.09333 41 17 S 1S 0.52271 0.27372 0.01970 -0.04629 0.11126 42 1PX 0.08551 0.28455 -0.07519 -0.04460 -0.16269 43 1PY -0.10363 -0.00010 -0.14314 0.07029 -0.05987 44 1PZ 0.16762 0.05537 -0.05252 0.05975 -0.00707 45 1D 0 -0.02360 -0.02222 -0.00832 0.01760 -0.00131 46 1D+1 0.01687 0.03838 0.00011 -0.01601 -0.01562 47 1D-1 0.00404 0.00101 -0.00157 0.00089 0.01182 48 1D+2 0.03965 0.04601 -0.02115 -0.00606 -0.02579 49 1D-2 0.00434 -0.01066 0.02130 -0.00779 0.01260 50 18 O 1S 0.39394 0.49924 -0.10657 -0.10983 -0.21202 51 1PX -0.22908 -0.20618 0.02698 0.02837 0.02804 52 1PY 0.00811 0.02392 -0.02746 0.00740 -0.01475 53 1PZ -0.05210 -0.07471 0.00417 0.02891 0.01700 54 19 O 1S 0.30187 -0.20421 0.59744 -0.29138 0.33795 55 1PX -0.00532 0.12790 -0.06179 0.04110 0.06258 56 1PY 0.10315 0.02652 0.02432 -0.01403 0.10104 57 1PZ 0.11438 -0.09104 0.11137 -0.01315 -0.01645 6 7 8 9 10 O O O O O Eigenvalues -- -0.90443 -0.86747 -0.80189 -0.78410 -0.71294 1 1 C 1S 0.11716 -0.10239 0.10611 0.23384 0.22382 2 1PX -0.14934 -0.18709 -0.07979 -0.05416 0.16056 3 1PY 0.16490 0.12519 -0.14814 -0.24073 0.06200 4 1PZ -0.02455 -0.02617 -0.08980 -0.00804 0.06811 5 2 C 1S -0.27787 -0.22134 -0.27672 -0.11048 0.12860 6 1PX -0.08635 0.05786 -0.04322 -0.16655 -0.20559 7 1PY 0.04242 -0.05711 -0.09978 -0.10225 0.13838 8 1PZ -0.00637 0.11468 -0.21205 0.11046 -0.12441 9 3 C 1S -0.10846 0.32096 -0.17590 0.16476 -0.22823 10 1PX -0.03163 0.02438 -0.05210 -0.03053 -0.09256 11 1PY -0.16084 -0.17191 -0.23571 -0.00097 -0.12163 12 1PZ 0.03270 0.10174 -0.02535 0.06500 -0.08546 13 4 C 1S 0.24804 0.24487 0.21664 -0.10299 0.25125 14 1PX -0.04001 0.11842 -0.02821 0.04040 -0.01314 15 1PY -0.09130 0.10396 -0.04530 0.15796 -0.19300 16 1PZ -0.07241 0.19132 0.01548 0.10685 0.01091 17 5 C 1S 0.29182 -0.28971 -0.08490 -0.18811 -0.09931 18 1PX 0.07921 0.10294 -0.06633 -0.00883 0.18887 19 1PY -0.08095 -0.01528 0.10639 0.16611 -0.10774 20 1PZ 0.05527 0.04109 0.21706 -0.09372 0.13597 21 6 C 1S -0.12494 -0.10424 0.14076 0.22493 -0.20157 22 1PX 0.15432 -0.24781 0.07960 0.08614 -0.09536 23 1PY 0.01096 0.03763 0.13283 0.22524 0.14058 24 1PZ 0.05706 -0.05547 0.06823 0.05573 0.02502 25 7 H 1S -0.11404 -0.09548 -0.22367 -0.11313 0.07167 26 8 H 1S -0.06109 0.17734 -0.14112 0.09962 -0.19489 27 9 H 1S 0.12995 0.13042 0.12260 -0.08682 0.21805 28 10 H 1S 0.14673 -0.13529 -0.11758 -0.16162 -0.03249 29 11 C 1S -0.31137 0.28001 -0.15349 -0.17888 0.19395 30 1PX -0.02462 -0.06901 0.06537 0.11076 -0.22048 31 1PY -0.00451 0.03296 0.06532 0.10576 -0.00354 32 1PZ -0.00521 -0.01199 0.03780 0.04717 -0.05154 33 12 C 1S 0.38118 0.24152 -0.05680 -0.21292 -0.22192 34 1PX 0.01228 -0.06675 -0.01689 0.02971 0.19255 35 1PY -0.01924 0.01885 -0.07956 -0.16616 -0.16777 36 1PZ 0.00508 -0.01460 -0.02970 0.00472 0.05318 37 13 H 1S 0.16890 0.10718 -0.07692 -0.18138 -0.15682 38 14 H 1S 0.16386 0.15364 -0.01660 -0.12191 -0.21775 39 15 H 1S -0.13568 0.12307 -0.12212 -0.16439 0.14046 40 16 H 1S -0.12871 0.17406 -0.07911 -0.10076 0.18508 41 17 S 1S -0.20620 -0.03208 0.33601 -0.32248 -0.12937 42 1PX 0.16858 0.03547 -0.10736 0.10158 0.00091 43 1PY 0.01830 -0.13371 -0.11968 -0.06575 0.01584 44 1PZ -0.04125 -0.07912 -0.07495 -0.07504 -0.00419 45 1D 0 -0.01030 -0.01021 -0.01494 -0.01354 -0.00674 46 1D+1 0.02132 0.01443 -0.00243 0.01785 -0.00644 47 1D-1 -0.01587 -0.00026 0.00447 -0.00826 0.00344 48 1D+2 0.02619 -0.01917 -0.02394 0.01467 0.00068 49 1D-2 -0.00965 0.01598 0.02019 0.00436 -0.00978 50 18 O 1S 0.27989 0.00289 -0.27860 0.32383 0.14258 51 1PX 0.01272 0.00891 -0.08903 0.11534 0.08350 52 1PY 0.00491 -0.03309 -0.03332 -0.02636 -0.00354 53 1PZ -0.02166 -0.01506 -0.04761 0.00220 0.01411 54 19 O 1S -0.01904 0.25619 -0.15523 0.18162 0.10794 55 1PX -0.11370 0.15402 0.20985 -0.02848 0.07192 56 1PY -0.16430 0.06406 0.29279 -0.04514 -0.08718 57 1PZ 0.08137 -0.06982 -0.04293 -0.06746 -0.00152 11 12 13 14 15 O O O O O Eigenvalues -- -0.64623 -0.64034 -0.61317 -0.60092 -0.56076 1 1 C 1S 0.03637 -0.10326 -0.17994 0.05331 -0.01231 2 1PX 0.01646 0.18620 -0.06550 -0.20772 -0.08137 3 1PY 0.11753 0.02606 -0.18730 -0.01903 0.23687 4 1PZ 0.02512 0.15309 -0.04299 0.07818 0.08040 5 2 C 1S 0.04722 0.08011 0.19702 0.00163 -0.02573 6 1PX -0.01370 -0.17820 0.24309 0.02546 0.00696 7 1PY 0.29317 -0.01632 0.11535 -0.08674 -0.05116 8 1PZ 0.04286 0.10263 0.05700 0.31832 0.06022 9 3 C 1S 0.01009 -0.06689 -0.14953 0.06252 0.01122 10 1PX 0.06779 -0.16309 0.00724 0.01638 -0.09720 11 1PY 0.02707 0.03016 0.05765 0.32795 -0.13635 12 1PZ 0.28447 -0.15448 -0.17362 -0.02816 -0.26964 13 4 C 1S 0.08102 0.02301 0.14491 -0.08113 0.01923 14 1PX -0.01575 -0.14151 -0.00221 -0.15284 0.05493 15 1PY -0.25267 0.07586 -0.20191 -0.10414 0.26523 16 1PZ 0.25057 -0.09404 -0.03622 -0.27460 -0.14073 17 5 C 1S -0.00121 -0.01457 -0.11654 0.14774 -0.06288 18 1PX -0.24591 -0.20082 0.13355 0.00125 0.13953 19 1PY -0.17971 0.15784 0.03251 -0.26868 -0.03129 20 1PZ -0.04041 0.21663 0.12640 0.24848 0.03863 21 6 C 1S 0.14453 0.03848 0.15616 -0.07244 0.02417 22 1PX -0.08717 0.07219 -0.19026 -0.07097 -0.32626 23 1PY -0.15177 -0.24182 0.12795 0.10724 -0.12433 24 1PZ -0.03867 0.07902 -0.00724 0.14029 -0.05219 25 7 H 1S 0.19783 0.01935 0.22351 0.01199 -0.03185 26 8 H 1S 0.18741 -0.15974 -0.16311 0.07774 -0.21297 27 9 H 1S 0.25956 -0.06968 0.17034 -0.09264 -0.19111 28 10 H 1S 0.15763 -0.10543 -0.13062 0.19588 -0.04839 29 11 C 1S -0.10016 0.01936 -0.06198 -0.01613 0.00076 30 1PX 0.29852 0.03764 0.20733 -0.11207 0.35824 31 1PY -0.06030 -0.18367 0.28701 0.10918 -0.01782 32 1PZ 0.08141 0.02466 0.11837 0.05627 0.13206 33 12 C 1S -0.04701 0.08251 0.02610 -0.03018 -0.00246 34 1PX 0.16369 0.00837 -0.26601 -0.08249 0.26469 35 1PY -0.03912 0.27435 0.14171 -0.23158 -0.07271 36 1PZ 0.05933 0.07289 -0.08126 0.01712 0.13660 37 13 H 1S -0.00133 0.21346 0.03876 -0.16954 0.02909 38 14 H 1S -0.14138 0.01873 0.19654 0.03299 -0.21402 39 15 H 1S -0.07631 0.10421 -0.26472 -0.05860 -0.08182 40 16 H 1S -0.22798 -0.08508 -0.01478 0.09331 -0.21632 41 17 S 1S 0.06425 -0.17376 -0.12014 -0.01216 -0.01958 42 1PX 0.04141 -0.05316 -0.04641 0.10783 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0.00000 0.83813 38 14 H 1S 0.00000 0.00000 0.83498 39 15 H 1S 0.00000 0.00000 0.00000 0.84098 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84069 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 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 41 42 43 44 45 41 17 S 1S 1.85332 42 1PX 0.00000 0.74006 43 1PY 0.00000 0.00000 0.81338 44 1PZ 0.00000 0.00000 0.00000 1.04207 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.04944 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 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 46 47 48 49 50 46 1D+1 0.09374 47 1D-1 0.00000 0.02412 48 1D+2 0.00000 0.00000 0.08250 49 1D-2 0.00000 0.00000 0.00000 0.11419 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.88294 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 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 1PX 1.34705 52 1PY 0.00000 1.68037 53 1PZ 0.00000 0.00000 1.74875 54 19 O 1S 0.00000 0.00000 0.00000 1.87986 55 1PX 0.00000 0.00000 0.00000 0.00000 1.57594 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 1.54736 57 1PZ 0.00000 1.56975 Gross orbital populations: 1 1 1 C 1S 1.08865 2 1PX 0.92476 3 1PY 0.94846 4 1PZ 0.94808 5 2 C 1S 1.13462 6 1PX 1.06508 7 1PY 1.11801 8 1PZ 1.10514 9 3 C 1S 1.11020 10 1PX 0.97543 11 1PY 0.95556 12 1PZ 1.02085 13 4 C 1S 1.12563 14 1PX 1.05472 15 1PY 1.05584 16 1PZ 1.03298 17 5 C 1S 1.09976 18 1PX 0.84699 19 1PY 1.02019 20 1PZ 0.87112 21 6 C 1S 1.11204 22 1PX 0.97908 23 1PY 0.97447 24 1PZ 0.98294 25 7 H 1S 0.81845 26 8 H 1S 0.84567 27 9 H 1S 0.83076 28 10 H 1S 0.85079 29 11 C 1S 1.12109 30 1PX 1.04333 31 1PY 1.14201 32 1PZ 1.01355 33 12 C 1S 1.12113 34 1PX 1.11269 35 1PY 1.07476 36 1PZ 1.07555 37 13 H 1S 0.83813 38 14 H 1S 0.83498 39 15 H 1S 0.84098 40 16 H 1S 0.84069 41 17 S 1S 1.85332 42 1PX 0.74006 43 1PY 0.81338 44 1PZ 1.04207 45 1D 0 0.04944 46 1D+1 0.09374 47 1D-1 0.02412 48 1D+2 0.08250 49 1D-2 0.11419 50 18 O 1S 1.88294 51 1PX 1.34705 52 1PY 1.68037 53 1PZ 1.74875 54 19 O 1S 1.87986 55 1PX 1.57594 56 1PY 1.54736 57 1PZ 1.56975 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.909952 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422858 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.062044 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269168 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838074 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.048521 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.818447 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845671 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.830762 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850793 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.319975 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.384122 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838125 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834983 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840984 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840689 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812811 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.659110 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 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572910 Mulliken charges: 1 1 C 0.090048 2 C -0.422858 3 C -0.062044 4 C -0.269168 5 C 0.161926 6 C -0.048521 7 H 0.181553 8 H 0.154329 9 H 0.169238 10 H 0.149207 11 C -0.319975 12 C -0.384122 13 H 0.161875 14 H 0.165017 15 H 0.159016 16 H 0.159311 17 S 1.187189 18 O -0.659110 19 O -0.572910 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.090048 2 C -0.241305 3 C 0.092285 4 C -0.099931 5 C 0.311134 6 C -0.048521 11 C -0.001649 12 C -0.057231 17 S 1.187189 18 O -0.659110 19 O -0.572910 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6801 Y= 1.0854 Z= 0.5266 Tot= 3.8728 N-N= 3.511732180856D+02 E-N=-6.303166983799D+02 KE=-3.450136209676D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174525 -0.998866 2 O -1.114169 -0.984180 3 O -1.041110 -0.954160 4 O -1.010756 -0.992532 5 O -0.992456 -0.951939 6 O -0.904434 -0.877252 7 O -0.867469 -0.847380 8 O -0.801891 -0.734907 9 O -0.784101 -0.743117 10 O -0.712938 -0.711401 11 O -0.646226 -0.616860 12 O -0.640341 -0.558869 13 O -0.613170 -0.600644 14 O -0.600921 -0.537827 15 O -0.560757 -0.515345 16 O -0.549539 -0.450926 17 O -0.531067 -0.498980 18 O -0.525145 -0.499891 19 O -0.509946 -0.482190 20 O -0.484440 -0.402335 21 O -0.478049 -0.417308 22 O -0.474191 -0.393824 23 O -0.455944 -0.424804 24 O -0.436663 -0.417008 25 O -0.410877 -0.335320 26 O -0.400346 -0.293951 27 O -0.386194 -0.371314 28 O -0.366423 -0.359739 29 O -0.324177 -0.277813 30 V -0.011855 -0.278365 31 V -0.003017 -0.160077 32 V 0.013913 -0.209974 33 V 0.030767 -0.193795 34 V 0.046091 -0.141014 35 V 0.055479 -0.241738 36 V 0.111753 -0.212631 37 V 0.114671 -0.157856 38 V 0.126391 -0.216736 39 V 0.131043 -0.219397 40 V 0.135314 -0.214502 41 V 0.146369 -0.230082 42 V 0.184427 -0.243682 43 V 0.188304 -0.242808 44 V 0.194497 -0.178805 45 V 0.198027 -0.201200 46 V 0.202576 -0.146664 47 V 0.204927 -0.167553 48 V 0.205647 -0.227094 49 V 0.208905 -0.166616 50 V 0.211214 -0.218876 51 V 0.213725 -0.220992 52 V 0.215729 -0.260654 53 V 0.217627 -0.247156 54 V 0.226177 -0.246901 55 V 0.226773 -0.129017 56 V 0.231197 -0.117462 57 V 0.265778 -0.035470 Total kinetic energy from orbitals=-3.450136209676D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027996 0.000005350 -0.000029067 2 6 -0.000000418 0.000018342 -0.000030960 3 6 -0.000004026 0.000004161 -0.000028297 4 6 0.000026885 0.000023201 -0.000041629 5 6 0.000001444 0.000034949 -0.000051469 6 6 -0.000121167 -0.000035296 -0.000029724 7 1 -0.000002485 -0.000000177 -0.000003610 8 1 -0.000000566 0.000000627 -0.000002527 9 1 0.000004048 0.000005220 -0.000006540 10 1 0.000003388 0.000006381 -0.000004403 11 6 0.000065722 -0.000020621 0.000145705 12 6 -0.000016375 -0.000009019 -0.000041273 13 1 -0.000003496 -0.000001567 -0.000006580 14 1 0.000006742 -0.000003304 -0.000000065 15 1 0.000007310 0.000004272 0.000017517 16 1 0.000021777 -0.000018296 0.000017991 17 16 0.000238944 -0.000028511 0.000089679 18 8 -0.000183340 -0.000086380 0.000053180 19 8 -0.000016392 0.000100667 -0.000047926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238944 RMS 0.000056172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150823 RMS 0.000050125 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00847 0.01180 0.01266 0.01321 0.01773 Eigenvalues --- 0.01958 0.02039 0.02937 0.02937 0.02974 Eigenvalues --- 0.02974 0.04921 0.05117 0.05405 0.06956 Eigenvalues --- 0.08065 0.08120 0.10602 0.11758 0.12436 Eigenvalues --- 0.14138 0.15975 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18162 0.20701 0.21571 Eigenvalues --- 0.24998 0.25000 0.28036 0.28971 0.29901 Eigenvalues --- 0.31071 0.32000 0.32804 0.33167 0.34150 Eigenvalues --- 0.35538 0.35798 0.35818 0.35903 0.36000 Eigenvalues --- 0.36015 0.37163 0.51708 0.58137 0.58791 Eigenvalues --- 0.93169 RFO step: Lambda=-1.09457668D-05 EMin= 8.47224773D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00598542 RMS(Int)= 0.00001390 Iteration 2 RMS(Cart)= 0.00002035 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84732 0.00006 0.00000 0.00035 0.00035 2.84767 R2 2.80687 0.00000 0.00000 -0.00020 -0.00021 2.80666 R3 2.52446 0.00000 0.00000 -0.00001 -0.00001 2.52445 R4 2.82269 -0.00005 0.00000 -0.00003 -0.00003 2.82265 R5 2.08758 0.00000 0.00000 -0.00001 -0.00001 2.08758 R6 3.55424 -0.00006 0.00000 -0.00046 -0.00046 3.55378 R7 2.53816 -0.00005 0.00000 0.00007 0.00007 2.53823 R8 2.04811 0.00000 0.00000 -0.00001 -0.00001 2.04810 R9 2.84911 -0.00005 0.00000 -0.00003 -0.00003 2.84908 R10 2.04082 -0.00001 0.00000 -0.00002 -0.00002 2.04080 R11 2.89158 -0.00003 0.00000 -0.00046 -0.00046 2.89112 R12 2.09397 0.00000 0.00000 -0.00001 -0.00001 2.09396 R13 2.73383 0.00002 0.00000 0.00013 0.00013 2.73396 R14 2.51910 -0.00014 0.00000 -0.00024 -0.00024 2.51886 R15 2.04367 -0.00001 0.00000 -0.00003 -0.00003 2.04364 R16 2.04399 -0.00003 0.00000 -0.00008 -0.00008 2.04391 R17 2.04059 0.00000 0.00000 -0.00001 -0.00001 2.04057 R18 2.04233 -0.00001 0.00000 -0.00002 -0.00002 2.04231 R19 2.75206 -0.00014 0.00000 -0.00015 -0.00015 2.75191 R20 3.20779 -0.00004 0.00000 -0.00014 -0.00014 3.20766 A1 1.96562 -0.00003 0.00000 0.00001 0.00000 1.96562 A2 2.13791 0.00007 0.00000 0.00023 0.00023 2.13814 A3 2.17961 -0.00004 0.00000 -0.00021 -0.00021 2.17941 A4 1.93854 -0.00002 0.00000 0.00029 0.00029 1.93883 A5 1.98341 0.00001 0.00000 0.00005 0.00006 1.98346 A6 1.79785 0.00010 0.00000 0.00123 0.00123 1.79908 A7 1.97843 0.00000 0.00000 0.00013 0.00013 1.97856 A8 1.82431 -0.00010 0.00000 -0.00165 -0.00166 1.82265 A9 1.92572 0.00000 0.00000 -0.00012 -0.00011 1.92560 A10 2.02687 0.00001 0.00000 -0.00010 -0.00010 2.02677 A11 2.06992 -0.00001 0.00000 0.00000 0.00000 2.06992 A12 2.18578 0.00000 0.00000 0.00002 0.00002 2.18579 A13 2.00922 0.00002 0.00000 0.00001 0.00000 2.00923 A14 2.19461 -0.00001 0.00000 0.00004 0.00004 2.19465 A15 2.07888 -0.00001 0.00000 0.00003 0.00003 2.07891 A16 1.89582 -0.00005 0.00000 -0.00108 -0.00108 1.89474 A17 2.00569 0.00001 0.00000 0.00019 0.00019 2.00588 A18 1.90068 -0.00007 0.00000 0.00016 0.00016 1.90084 A19 1.99734 -0.00001 0.00000 -0.00011 -0.00011 1.99723 A20 1.85082 0.00012 0.00000 0.00087 0.00087 1.85169 A21 1.80303 0.00001 0.00000 0.00015 0.00015 1.80318 A22 1.95483 0.00002 0.00000 -0.00035 -0.00036 1.95447 A23 2.19248 0.00002 0.00000 0.00029 0.00029 2.19277 A24 2.13587 -0.00004 0.00000 0.00007 0.00007 2.13594 A25 2.15400 -0.00001 0.00000 -0.00003 -0.00003 2.15397 A26 2.15708 -0.00001 0.00000 -0.00004 -0.00004 2.15705 A27 1.97210 0.00001 0.00000 0.00007 0.00007 1.97217 A28 2.15859 0.00001 0.00000 0.00005 0.00005 2.15864 A29 2.15451 -0.00001 0.00000 -0.00004 -0.00004 2.15447 A30 1.97005 0.00000 0.00000 0.00000 0.00000 1.97005 A31 1.86225 -0.00009 0.00000 -0.00075 -0.00074 1.86151 A32 1.68885 0.00004 0.00000 -0.00032 -0.00033 1.68852 A33 1.94746 -0.00002 0.00000 -0.00112 -0.00112 1.94634 A34 2.04199 -0.00004 0.00000 0.00016 0.00015 2.04214 D1 -0.80438 0.00004 0.00000 0.00507 0.00507 -0.79932 D2 -3.05984 0.00004 0.00000 0.00458 0.00458 -3.05526 D3 1.13991 -0.00003 0.00000 0.00391 0.00391 1.14382 D4 2.34685 0.00002 0.00000 0.00263 0.00263 2.34947 D5 0.09139 0.00002 0.00000 0.00214 0.00214 0.09353 D6 -1.99205 -0.00005 0.00000 0.00147 0.00147 -1.99058 D7 -0.08685 -0.00007 0.00000 -0.00794 -0.00794 -0.09478 D8 3.05441 -0.00008 0.00000 -0.01022 -0.01021 3.04420 D9 3.04484 -0.00005 0.00000 -0.00543 -0.00543 3.03941 D10 -0.09709 -0.00006 0.00000 -0.00771 -0.00771 -0.10479 D11 -0.01744 0.00001 0.00000 0.00150 0.00150 -0.01595 D12 3.13235 0.00001 0.00000 0.00132 0.00132 3.13367 D13 3.13499 -0.00001 0.00000 -0.00125 -0.00125 3.13374 D14 0.00160 -0.00001 0.00000 -0.00142 -0.00142 0.00018 D15 0.88484 0.00003 0.00000 0.00166 0.00165 0.88649 D16 -2.29256 0.00002 0.00000 -0.00074 -0.00074 -2.29330 D17 -3.14025 0.00003 0.00000 0.00210 0.00210 -3.13815 D18 -0.03446 0.00002 0.00000 -0.00029 -0.00029 -0.03476 D19 -1.04249 -0.00003 0.00000 0.00095 0.00096 -1.04153 D20 2.06330 -0.00004 0.00000 -0.00144 -0.00144 2.06186 D21 -3.03734 0.00012 0.00000 0.00659 0.00659 -3.03075 D22 -1.03058 0.00009 0.00000 0.00506 0.00506 -1.02552 D23 -1.00981 0.00010 0.00000 0.00677 0.00677 -1.00304 D24 0.99696 0.00007 0.00000 0.00524 0.00524 1.00219 D25 1.12286 0.00005 0.00000 0.00587 0.00587 1.12873 D26 3.12963 0.00002 0.00000 0.00434 0.00434 3.13396 D27 0.00341 -0.00002 0.00000 -0.00415 -0.00415 -0.00074 D28 3.11166 0.00000 0.00000 -0.00166 -0.00166 3.11000 D29 -3.09969 -0.00001 0.00000 -0.00158 -0.00158 -3.10127 D30 0.00855 0.00001 0.00000 0.00092 0.00092 0.00947 D31 -0.91232 -0.00002 0.00000 0.00119 0.00119 -0.91112 D32 3.10826 0.00003 0.00000 0.00214 0.00214 3.11040 D33 1.09595 0.00006 0.00000 0.00173 0.00173 1.09768 D34 2.26025 -0.00004 0.00000 -0.00113 -0.00112 2.25913 D35 -0.00236 0.00001 0.00000 -0.00018 -0.00018 -0.00253 D36 -2.01466 0.00004 0.00000 -0.00059 -0.00059 -2.01525 D37 0.93110 0.00006 0.00000 0.00555 0.00555 0.93665 D38 -2.21017 0.00007 0.00000 0.00774 0.00774 -2.20243 D39 -3.08486 0.00002 0.00000 0.00477 0.00477 -3.08009 D40 0.05706 0.00003 0.00000 0.00696 0.00696 0.06402 D41 -1.10937 0.00010 0.00000 0.00544 0.00544 -1.10393 D42 2.03255 0.00010 0.00000 0.00763 0.00763 2.04018 D43 -0.93881 0.00003 0.00000 0.00601 0.00601 -0.93280 D44 1.09839 0.00000 0.00000 0.00529 0.00529 1.10368 D45 -3.07837 0.00005 0.00000 0.00563 0.00563 -3.07274 D46 3.13691 0.00001 0.00000 0.00162 0.00162 3.13853 D47 -0.00373 -0.00001 0.00000 0.00081 0.00081 -0.00293 D48 -0.00505 0.00001 0.00000 -0.00088 -0.00088 -0.00593 D49 3.13749 -0.00002 0.00000 -0.00169 -0.00169 3.13580 D50 -0.05156 -0.00006 0.00000 -0.00784 -0.00784 -0.05940 D51 1.88546 -0.00015 0.00000 -0.00913 -0.00913 1.87633 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.023279 0.001800 NO RMS Displacement 0.005984 0.001200 NO Predicted change in Energy=-5.479076D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101853 0.944102 0.306404 2 6 0 0.303338 0.862586 0.844554 3 6 0 0.476828 -0.339286 1.714320 4 6 0 0.074028 -1.509776 1.192959 5 6 0 -0.496201 -1.427421 -0.200280 6 6 0 -1.589768 -0.357610 -0.216440 7 1 0 0.652141 1.798678 1.316175 8 1 0 0.942041 -0.214264 2.685189 9 1 0 0.152309 -2.474246 1.672490 10 1 0 -0.798783 -2.398799 -0.639251 11 6 0 -2.824378 -0.605396 -0.653502 12 6 0 -1.805176 2.079845 0.304689 13 1 0 -1.433599 3.014903 0.696629 14 1 0 -2.810766 2.157077 -0.083688 15 1 0 -3.140698 -1.568526 -1.030129 16 1 0 -3.613427 0.134201 -0.668809 17 16 0 1.324747 0.483228 -0.688219 18 8 0 2.685500 0.235865 -0.232352 19 8 0 0.534554 -0.960950 -1.101959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506922 0.000000 3 C 2.474176 1.493682 0.000000 4 C 2.861852 2.408749 1.343173 0.000000 5 C 2.499533 2.641037 2.407596 1.507667 0.000000 6 C 1.485221 2.489667 2.828249 2.466194 1.529917 7 H 2.196914 1.104698 2.181775 3.360843 3.745136 8 H 3.343341 2.226091 1.083807 2.158367 3.444738 9 H 3.888987 3.441328 2.159889 1.079944 2.241356 10 H 3.487278 3.748731 3.377585 2.215662 1.108074 11 C 2.507879 3.765867 4.071284 3.553601 2.510287 12 C 1.335881 2.493793 3.612035 4.147989 3.777476 13 H 2.133201 2.769712 3.991993 4.794998 4.627894 14 H 2.131634 3.497854 4.502547 4.837114 4.268422 15 H 3.500930 4.613689 4.704203 3.908968 2.775233 16 H 2.813359 4.261674 4.757487 4.445916 3.517852 17 S 2.662717 1.880580 2.677254 3.012507 2.684123 18 O 3.890487 2.688345 2.999760 3.449429 3.590372 19 O 2.879329 2.677248 2.884654 2.404152 1.446747 6 7 8 9 10 6 C 0.000000 7 H 3.467656 0.000000 8 H 3.853576 2.451566 0.000000 9 H 3.329119 4.316790 2.599376 0.000000 10 H 2.229547 4.852596 4.342184 2.500883 0.000000 11 C 1.332922 4.663194 5.048341 4.214677 2.705464 12 C 2.501832 2.672183 4.298478 5.142215 4.686374 13 H 3.497417 2.492659 4.474992 5.796393 5.612107 14 H 2.798590 3.752304 5.231968 5.771752 5.011260 15 H 2.129270 5.588276 5.683869 4.355269 2.515294 16 H 2.131129 4.990563 5.667717 5.144555 3.786712 17 S 3.069850 2.490061 3.465954 3.961592 3.580204 18 O 4.316292 2.995808 3.428456 4.170154 4.387169 19 O 2.379267 3.671068 3.881504 3.183355 2.014770 11 12 13 14 15 11 C 0.000000 12 C 3.027775 0.000000 13 H 4.106541 1.079824 0.000000 14 H 2.820661 1.080746 1.800374 0.000000 15 H 1.081446 4.108037 5.186878 3.858072 0.000000 16 H 1.081590 2.828958 3.861932 2.253588 1.803692 17 S 4.289702 3.651228 3.991949 4.502187 4.926133 18 O 5.589619 4.884141 5.055000 5.824267 6.151167 19 O 3.407339 4.086493 4.787061 4.685096 3.725827 16 17 18 19 16 H 0.000000 17 S 4.950531 0.000000 18 O 6.314848 1.456246 0.000000 19 O 4.311928 1.697419 2.610584 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 -1.073245 0.939295 0.164421 2 6 0 0.334019 0.968249 0.702548 3 6 0 0.542874 -0.106067 1.719067 4 6 0 0.174000 -1.345069 1.354487 5 6 0 -0.399154 -1.459325 -0.035298 6 6 0 -1.523383 -0.432421 -0.184368 7 1 0 0.655708 1.966943 1.048214 8 1 0 1.004790 0.156318 2.663751 9 1 0 0.280565 -2.237072 1.953865 10 1 0 -0.673597 -2.487460 -0.344242 11 6 0 -2.750505 -0.769865 -0.580582 12 6 0 -1.809305 2.044643 0.019510 13 1 0 -1.464866 3.032702 0.286195 14 1 0 -2.816931 2.042234 -0.371255 15 1 0 -3.038885 -1.782188 -0.828705 16 1 0 -3.560740 -0.061414 -0.687600 17 16 0 1.365182 0.424139 -0.772996 18 8 0 2.732805 0.276820 -0.294923 19 8 0 0.617099 -1.083437 -0.993951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6619637 0.9798662 0.8647389 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2046965770 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\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Extra_Diels_Alder\Product_endo\aoz15_ex_3_extra_endo_product_from_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000782 0.000006 0.000024 Ang= -0.09 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) = -0.340829408888E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014981 0.000026620 0.000234963 2 6 -0.000126580 0.000119446 -0.000091614 3 6 0.000143435 -0.000107563 -0.000028092 4 6 -0.000157478 0.000045903 0.000130194 5 6 0.000150620 -0.000107183 -0.000102124 6 6 0.000008358 0.000040858 -0.000110779 7 1 -0.000044384 0.000005462 0.000005049 8 1 -0.000021628 -0.000002349 0.000011626 9 1 0.000024747 0.000000585 -0.000006616 10 1 0.000030827 -0.000001446 -0.000018337 11 6 -0.000078540 -0.000042057 0.000111413 12 6 0.000041368 0.000013487 -0.000063780 13 1 0.000000175 -0.000000020 -0.000013025 14 1 0.000009190 0.000000200 -0.000021680 15 1 0.000001645 0.000005381 -0.000015266 16 1 0.000002202 -0.000002002 -0.000001828 17 16 0.000058246 -0.000092687 -0.000024912 18 8 0.000024372 -0.000015684 0.000030100 19 8 -0.000081556 0.000113048 -0.000025291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234963 RMS 0.000072128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088243 RMS 0.000029085 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -7.56D-06 DEPred=-5.48D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.30D-02 DXNew= 5.0454D-01 9.8879D-02 Trust test= 1.38D+00 RLast= 3.30D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00404 0.01176 0.01320 0.01452 0.01778 Eigenvalues --- 0.01972 0.02090 0.02937 0.02943 0.02974 Eigenvalues --- 0.03003 0.04927 0.05116 0.05422 0.07139 Eigenvalues --- 0.08048 0.08221 0.10618 0.11729 0.12418 Eigenvalues --- 0.14082 0.15974 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.18170 0.20772 0.21707 Eigenvalues --- 0.24998 0.25032 0.28140 0.29060 0.30019 Eigenvalues --- 0.31327 0.32308 0.32804 0.33168 0.34247 Eigenvalues --- 0.35538 0.35802 0.35820 0.35903 0.36000 Eigenvalues --- 0.36015 0.37185 0.51684 0.58137 0.59146 Eigenvalues --- 0.93457 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.64056943D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61391 -0.61391 Iteration 1 RMS(Cart)= 0.00709857 RMS(Int)= 0.00001546 Iteration 2 RMS(Cart)= 0.00002424 RMS(Int)= 0.00000423 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84767 -0.00009 0.00022 -0.00032 -0.00011 2.84756 R2 2.80666 0.00006 -0.00013 0.00032 0.00019 2.80685 R3 2.52445 -0.00001 -0.00001 -0.00004 -0.00004 2.52440 R4 2.82265 0.00008 -0.00002 0.00048 0.00046 2.82311 R5 2.08758 -0.00001 0.00000 -0.00003 -0.00004 2.08754 R6 3.55378 0.00005 -0.00028 0.00018 -0.00010 3.55368 R7 2.53823 -0.00002 0.00004 0.00000 0.00005 2.53828 R8 2.04810 0.00000 0.00000 0.00001 0.00000 2.04810 R9 2.84908 0.00005 -0.00002 0.00033 0.00031 2.84939 R10 2.04080 0.00000 -0.00001 0.00000 -0.00002 2.04078 R11 2.89112 0.00008 -0.00028 0.00031 0.00003 2.89115 R12 2.09396 0.00000 -0.00001 0.00000 -0.00001 2.09395 R13 2.73396 -0.00002 0.00008 0.00000 0.00008 2.73404 R14 2.51886 0.00005 -0.00015 0.00018 0.00003 2.51889 R15 2.04364 0.00000 -0.00002 0.00001 -0.00001 2.04362 R16 2.04391 0.00000 -0.00005 0.00001 -0.00004 2.04386 R17 2.04057 0.00000 -0.00001 -0.00002 -0.00003 2.04055 R18 2.04231 0.00000 -0.00001 0.00000 -0.00001 2.04230 R19 2.75191 0.00003 -0.00009 0.00010 0.00000 2.75191 R20 3.20766 -0.00004 -0.00008 -0.00022 -0.00031 3.20735 A1 1.96562 0.00000 0.00000 0.00013 0.00011 1.96573 A2 2.13814 0.00001 0.00014 -0.00010 0.00004 2.13818 A3 2.17941 0.00000 -0.00013 -0.00005 -0.00017 2.17923 A4 1.93883 0.00000 0.00018 0.00040 0.00058 1.93941 A5 1.98346 -0.00003 0.00003 -0.00046 -0.00043 1.98303 A6 1.79908 0.00004 0.00075 0.00039 0.00114 1.80022 A7 1.97856 0.00001 0.00008 0.00025 0.00033 1.97889 A8 1.82265 -0.00005 -0.00102 -0.00085 -0.00187 1.82079 A9 1.92560 0.00002 -0.00007 0.00026 0.00019 1.92579 A10 2.02677 0.00000 -0.00006 0.00002 -0.00005 2.02672 A11 2.06992 0.00001 0.00000 0.00008 0.00008 2.07000 A12 2.18579 -0.00001 0.00001 -0.00004 -0.00003 2.18577 A13 2.00923 0.00000 0.00000 -0.00002 -0.00003 2.00920 A14 2.19465 -0.00001 0.00002 -0.00007 -0.00004 2.19460 A15 2.07891 0.00000 0.00002 0.00004 0.00006 2.07897 A16 1.89474 -0.00006 -0.00066 -0.00128 -0.00195 1.89279 A17 2.00588 0.00001 0.00011 0.00022 0.00033 2.00621 A18 1.90084 0.00002 0.00010 0.00107 0.00116 1.90201 A19 1.99723 0.00002 -0.00007 0.00038 0.00031 1.99754 A20 1.85169 0.00001 0.00053 -0.00002 0.00051 1.85220 A21 1.80318 -0.00001 0.00009 -0.00022 -0.00013 1.80306 A22 1.95447 0.00000 -0.00022 -0.00026 -0.00050 1.95397 A23 2.19277 0.00000 0.00018 0.00007 0.00026 2.19303 A24 2.13594 0.00000 0.00004 0.00018 0.00023 2.13617 A25 2.15397 0.00000 -0.00002 0.00004 0.00002 2.15399 A26 2.15705 0.00000 -0.00002 0.00000 -0.00002 2.15702 A27 1.97217 0.00000 0.00004 -0.00004 0.00000 1.97217 A28 2.15864 0.00001 0.00003 0.00007 0.00010 2.15874 A29 2.15447 -0.00001 -0.00003 -0.00008 -0.00010 2.15436 A30 1.97005 0.00000 0.00000 0.00002 0.00002 1.97007 A31 1.86151 0.00000 -0.00046 0.00010 -0.00036 1.86116 A32 1.68852 0.00002 -0.00020 -0.00029 -0.00051 1.68801 A33 1.94634 0.00001 -0.00069 0.00019 -0.00049 1.94585 A34 2.04214 0.00001 0.00009 0.00045 0.00052 2.04265 D1 -0.79932 0.00000 0.00311 0.00206 0.00517 -0.79414 D2 -3.05526 0.00000 0.00281 0.00176 0.00457 -3.05069 D3 1.14382 -0.00003 0.00240 0.00145 0.00384 1.14766 D4 2.34947 0.00004 0.00161 0.00590 0.00751 2.35698 D5 0.09353 0.00004 0.00131 0.00560 0.00691 0.10044 D6 -1.99058 0.00001 0.00090 0.00528 0.00618 -1.98440 D7 -0.09478 -0.00002 -0.00487 -0.00281 -0.00768 -0.10247 D8 3.04420 -0.00003 -0.00627 -0.00544 -0.01171 3.03248 D9 3.03941 -0.00006 -0.00333 -0.00675 -0.01008 3.02933 D10 -0.10479 -0.00007 -0.00473 -0.00938 -0.01411 -0.11891 D11 -0.01595 -0.00001 0.00092 -0.00164 -0.00072 -0.01666 D12 3.13367 -0.00004 0.00081 -0.00322 -0.00241 3.13126 D13 3.13374 0.00003 -0.00077 0.00268 0.00191 3.13565 D14 0.00018 0.00000 -0.00087 0.00109 0.00022 0.00039 D15 0.88649 0.00001 0.00101 -0.00140 -0.00039 0.88610 D16 -2.29330 0.00003 -0.00046 0.00023 -0.00023 -2.29353 D17 -3.13815 -0.00001 0.00129 -0.00148 -0.00020 -3.13834 D18 -0.03476 0.00001 -0.00018 0.00015 -0.00004 -0.03479 D19 -1.04153 -0.00002 0.00059 -0.00159 -0.00099 -1.04253 D20 2.06186 0.00001 -0.00088 0.00004 -0.00084 2.06103 D21 -3.03075 0.00001 0.00405 0.00164 0.00569 -3.02507 D22 -1.02552 0.00003 0.00311 0.00176 0.00486 -1.02066 D23 -1.00304 0.00001 0.00416 0.00190 0.00606 -0.99698 D24 1.00219 0.00003 0.00322 0.00202 0.00524 1.00743 D25 1.12873 0.00001 0.00360 0.00183 0.00544 1.13417 D26 3.13396 0.00003 0.00266 0.00195 0.00461 3.13858 D27 -0.00074 0.00005 -0.00255 0.00165 -0.00090 -0.00165 D28 3.11000 0.00000 -0.00102 -0.00029 -0.00131 3.10868 D29 -3.10127 0.00002 -0.00097 -0.00011 -0.00108 -3.10235 D30 0.00947 -0.00002 0.00056 -0.00205 -0.00149 0.00798 D31 -0.91112 -0.00003 0.00073 -0.00200 -0.00126 -0.91239 D32 3.11040 -0.00002 0.00131 -0.00157 -0.00025 3.11014 D33 1.09768 -0.00004 0.00106 -0.00214 -0.00108 1.09660 D34 2.25913 0.00000 -0.00069 -0.00019 -0.00088 2.25825 D35 -0.00253 0.00002 -0.00011 0.00024 0.00013 -0.00240 D36 -2.01525 0.00000 -0.00036 -0.00033 -0.00070 -2.01595 D37 0.93665 0.00004 0.00341 0.00265 0.00605 0.94270 D38 -2.20243 0.00005 0.00475 0.00518 0.00993 -2.19250 D39 -3.08009 0.00002 0.00293 0.00214 0.00507 -3.07502 D40 0.06402 0.00003 0.00427 0.00467 0.00895 0.07297 D41 -1.10393 0.00003 0.00334 0.00204 0.00539 -1.09853 D42 2.04018 0.00004 0.00469 0.00458 0.00927 2.04945 D43 -0.93280 0.00005 0.00369 0.00292 0.00661 -0.92619 D44 1.10368 0.00000 0.00325 0.00194 0.00518 1.10886 D45 -3.07274 0.00003 0.00346 0.00225 0.00571 -3.06704 D46 3.13853 -0.00001 0.00099 0.00062 0.00161 3.14015 D47 -0.00293 0.00001 0.00050 0.00163 0.00212 -0.00080 D48 -0.00593 -0.00002 -0.00054 -0.00227 -0.00281 -0.00874 D49 3.13580 0.00000 -0.00104 -0.00126 -0.00230 3.13350 D50 -0.05940 -0.00005 -0.00481 -0.00297 -0.00778 -0.06718 D51 1.87633 -0.00005 -0.00560 -0.00294 -0.00855 1.86778 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.029321 0.001800 NO RMS Displacement 0.007097 0.001200 NO Predicted change in Energy=-3.376101D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101849 0.944869 0.305197 2 6 0 0.301997 0.862918 0.846620 3 6 0 0.475104 -0.341282 1.713657 4 6 0 0.074462 -1.510784 1.188364 5 6 0 -0.494391 -1.425006 -0.205412 6 6 0 -1.590162 -0.357364 -0.216260 7 1 0 0.648668 1.798306 1.321152 8 1 0 0.938211 -0.218428 2.685809 9 1 0 0.153865 -2.476586 1.665001 10 1 0 -0.795051 -2.395320 -0.648034 11 6 0 -2.827448 -0.608291 -0.643914 12 6 0 -1.803032 2.081880 0.297278 13 1 0 -1.430875 3.017756 0.686668 14 1 0 -2.806846 2.159737 -0.095529 15 1 0 -3.144107 -1.572114 -1.018460 16 1 0 -3.618404 0.129331 -0.653294 17 16 0 1.329009 0.486356 -0.683030 18 8 0 2.686419 0.231355 -0.221439 19 8 0 0.535268 -0.953122 -1.105595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506864 0.000000 3 C 2.474818 1.493927 0.000000 4 C 2.862503 2.408946 1.343199 0.000000 5 C 2.499206 2.641136 2.407739 1.507834 0.000000 6 C 1.485321 2.489793 2.826688 2.464613 1.529931 7 H 2.196549 1.104678 2.182205 3.361164 3.745226 8 H 3.344013 2.226364 1.083808 2.158377 3.444900 9 H 3.890018 3.441508 2.159881 1.079936 2.241540 10 H 3.487067 3.748816 3.377863 2.216036 1.108071 11 C 2.508148 3.765577 4.066483 3.548636 2.510470 12 C 1.335857 2.493751 3.614934 4.150452 3.776703 13 H 2.133222 2.769793 3.996323 4.798480 4.627195 14 H 2.131548 3.497754 4.505491 4.839735 4.267306 15 H 3.501155 4.613408 4.698734 3.902950 2.775551 16 H 2.813690 4.261154 4.751920 4.440601 3.517956 17 S 2.663812 1.880527 2.675490 3.010743 2.684439 18 O 3.890684 2.687953 2.993731 3.441644 3.586271 19 O 2.876257 2.676483 2.885507 2.405322 1.446790 6 7 8 9 10 6 C 0.000000 7 H 3.467407 0.000000 8 H 3.851490 2.452211 0.000000 9 H 3.327443 4.317147 2.599331 0.000000 10 H 2.229775 4.852682 4.342530 2.501435 0.000000 11 C 1.332940 4.662250 5.041750 4.208307 2.706312 12 C 2.501788 2.671997 4.302431 5.145845 4.685612 13 H 3.497440 2.492815 4.481297 5.801407 5.611336 14 H 2.798337 3.752092 5.236121 5.775878 5.010102 15 H 2.129293 5.587366 5.676213 4.346914 2.516535 16 H 2.131111 4.989169 5.659795 5.137636 3.787507 17 S 3.074296 2.490145 3.463888 3.958944 3.580072 18 O 4.316916 2.997892 3.422080 4.159980 4.382013 19 O 2.379769 3.670466 3.882896 3.184747 2.014707 11 12 13 14 15 11 C 0.000000 12 C 3.028579 0.000000 13 H 4.107199 1.079810 0.000000 14 H 2.821902 1.080741 1.800368 0.000000 15 H 1.081440 4.108688 5.187439 3.859048 0.000000 16 H 1.081566 2.830478 3.863130 2.256607 1.803668 17 S 4.298361 3.649162 3.987608 4.500072 4.935441 18 O 5.593408 4.883512 5.053791 5.823270 6.154899 19 O 3.411732 4.080066 4.779728 4.677590 3.732096 16 17 18 19 16 H 0.000000 17 S 4.960367 0.000000 18 O 6.320419 1.456247 0.000000 19 O 4.316164 1.697258 2.610013 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 -1.072925 0.939494 0.166001 2 6 0 0.333604 0.965534 0.706036 3 6 0 0.542195 -0.114547 1.716844 4 6 0 0.173899 -1.351610 1.345068 5 6 0 -0.399542 -1.457983 -0.045405 6 6 0 -1.525095 -0.431148 -0.184798 7 1 0 0.654486 1.962541 1.057212 8 1 0 1.003307 0.142651 2.663345 9 1 0 0.281410 -2.247080 1.939068 10 1 0 -0.673389 -2.484323 -0.360769 11 6 0 -2.755517 -0.768312 -0.570944 12 6 0 -1.806006 2.046476 0.018704 13 1 0 -1.459807 3.033950 0.285220 14 1 0 -2.812292 2.046240 -0.375490 15 1 0 -3.045425 -1.780084 -0.819508 16 1 0 -3.567039 -0.060064 -0.668940 17 16 0 1.368234 0.428011 -0.769426 18 8 0 2.733105 0.271097 -0.286558 19 8 0 0.614811 -1.074776 -1.003237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647861 0.9797852 0.8640398 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2230077685 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\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Extra_Diels_Alder\Product_endo\aoz15_ex_3_extra_endo_product_from_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001877 0.000014 0.000447 Ang= -0.22 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) = -0.340868677980E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073743 -0.000021474 0.000051005 2 6 -0.000081134 0.000007598 0.000042177 3 6 0.000022753 -0.000046385 -0.000018637 4 6 -0.000026925 0.000051714 0.000019436 5 6 0.000107482 -0.000068101 -0.000073368 6 6 -0.000048956 0.000019960 0.000009126 7 1 -0.000027708 -0.000014926 0.000030241 8 1 -0.000007639 0.000004046 -0.000006701 9 1 -0.000011333 0.000002880 0.000000537 10 1 0.000032969 0.000015532 -0.000003971 11 6 0.000011737 0.000009063 0.000039701 12 6 0.000053453 0.000048979 -0.000133604 13 1 -0.000019331 -0.000009844 0.000032922 14 1 -0.000013914 -0.000007846 0.000019585 15 1 0.000007255 0.000010062 -0.000015482 16 1 -0.000002647 0.000002041 0.000008851 17 16 -0.000073622 -0.000110048 -0.000099608 18 8 0.000097857 0.000042941 0.000011452 19 8 -0.000094039 0.000063809 0.000086338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133604 RMS 0.000049315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101501 RMS 0.000025518 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.93D-06 DEPred=-3.38D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.90D-02 DXNew= 5.0454D-01 1.1698D-01 Trust test= 1.16D+00 RLast= 3.90D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00295 0.01176 0.01321 0.01559 0.01789 Eigenvalues --- 0.02027 0.02096 0.02938 0.02970 0.03000 Eigenvalues --- 0.03054 0.04936 0.05118 0.05434 0.07321 Eigenvalues --- 0.08084 0.08218 0.10615 0.11806 0.12530 Eigenvalues --- 0.14169 0.15975 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.18128 0.20764 0.21832 Eigenvalues --- 0.25002 0.25068 0.28115 0.29083 0.30082 Eigenvalues --- 0.31334 0.32309 0.32811 0.33168 0.34397 Eigenvalues --- 0.35539 0.35803 0.35819 0.35904 0.36000 Eigenvalues --- 0.36014 0.37383 0.51666 0.58148 0.59147 Eigenvalues --- 0.93675 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.98467247D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19790 -0.20381 0.00591 Iteration 1 RMS(Cart)= 0.00278059 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84756 -0.00008 -0.00002 -0.00022 -0.00025 2.84731 R2 2.80685 -0.00003 0.00004 -0.00006 -0.00002 2.80683 R3 2.52440 0.00002 -0.00001 0.00003 0.00003 2.52443 R4 2.82311 0.00000 0.00009 0.00001 0.00010 2.82321 R5 2.08754 -0.00001 -0.00001 -0.00003 -0.00004 2.08750 R6 3.55368 0.00007 -0.00002 0.00016 0.00014 3.55382 R7 2.53828 -0.00003 0.00001 -0.00008 -0.00007 2.53820 R8 2.04810 -0.00001 0.00000 -0.00003 -0.00003 2.04807 R9 2.84939 0.00000 0.00006 -0.00014 -0.00008 2.84931 R10 2.04078 0.00000 0.00000 -0.00001 -0.00002 2.04077 R11 2.89115 0.00003 0.00001 0.00013 0.00014 2.89129 R12 2.09395 -0.00002 0.00000 -0.00008 -0.00008 2.09387 R13 2.73404 -0.00010 0.00002 -0.00022 -0.00021 2.73383 R14 2.51889 -0.00003 0.00001 -0.00010 -0.00009 2.51880 R15 2.04362 -0.00001 0.00000 -0.00002 -0.00003 2.04360 R16 2.04386 0.00000 -0.00001 0.00000 -0.00001 2.04386 R17 2.04055 0.00000 -0.00001 -0.00001 -0.00002 2.04053 R18 2.04230 0.00001 0.00000 0.00001 0.00001 2.04232 R19 2.75191 0.00009 0.00000 0.00008 0.00008 2.75199 R20 3.20735 -0.00005 -0.00006 -0.00017 -0.00023 3.20712 A1 1.96573 0.00001 0.00002 0.00000 0.00002 1.96574 A2 2.13818 0.00001 0.00001 0.00009 0.00009 2.13828 A3 2.17923 -0.00002 -0.00003 -0.00009 -0.00012 2.17911 A4 1.93941 0.00002 0.00011 0.00036 0.00047 1.93988 A5 1.98303 -0.00002 -0.00009 -0.00004 -0.00013 1.98291 A6 1.80022 -0.00004 0.00022 -0.00065 -0.00044 1.79979 A7 1.97889 0.00000 0.00006 -0.00012 -0.00005 1.97884 A8 1.82079 0.00001 -0.00036 0.00009 -0.00027 1.82052 A9 1.92579 0.00002 0.00004 0.00033 0.00037 1.92616 A10 2.02672 -0.00001 -0.00001 0.00010 0.00009 2.02681 A11 2.07000 0.00000 0.00002 -0.00009 -0.00007 2.06993 A12 2.18577 0.00001 -0.00001 -0.00001 -0.00002 2.18575 A13 2.00920 0.00001 -0.00001 -0.00002 -0.00002 2.00917 A14 2.19460 0.00000 -0.00001 0.00004 0.00003 2.19464 A15 2.07897 -0.00001 0.00001 -0.00001 0.00000 2.07898 A16 1.89279 -0.00002 -0.00038 -0.00045 -0.00083 1.89196 A17 2.00621 0.00000 0.00006 0.00009 0.00015 2.00637 A18 1.90201 0.00003 0.00023 0.00014 0.00037 1.90238 A19 1.99754 0.00002 0.00006 0.00027 0.00034 1.99788 A20 1.85220 -0.00003 0.00010 0.00008 0.00018 1.85238 A21 1.80306 -0.00001 -0.00003 -0.00011 -0.00013 1.80293 A22 1.95397 -0.00001 -0.00010 -0.00006 -0.00016 1.95380 A23 2.19303 -0.00002 0.00005 -0.00009 -0.00004 2.19299 A24 2.13617 0.00004 0.00004 0.00016 0.00020 2.13637 A25 2.15399 0.00000 0.00000 0.00000 0.00001 2.15400 A26 2.15702 0.00000 0.00000 -0.00003 -0.00004 2.15699 A27 1.97217 0.00000 0.00000 0.00003 0.00003 1.97220 A28 2.15874 0.00001 0.00002 0.00005 0.00007 2.15881 A29 2.15436 -0.00001 -0.00002 -0.00005 -0.00007 2.15429 A30 1.97007 0.00000 0.00000 -0.00001 -0.00001 1.97006 A31 1.86116 0.00002 -0.00007 0.00019 0.00012 1.86128 A32 1.68801 -0.00003 -0.00010 -0.00020 -0.00030 1.68770 A33 1.94585 0.00004 -0.00009 0.00061 0.00052 1.94637 A34 2.04265 0.00004 0.00010 0.00033 0.00043 2.04308 D1 -0.79414 0.00002 0.00099 0.00183 0.00283 -0.79132 D2 -3.05069 0.00002 0.00088 0.00171 0.00259 -3.04809 D3 1.14766 0.00002 0.00074 0.00175 0.00248 1.15015 D4 2.35698 0.00002 0.00147 0.00241 0.00388 2.36087 D5 0.10044 0.00002 0.00136 0.00230 0.00365 0.10409 D6 -1.98440 0.00003 0.00121 0.00233 0.00354 -1.98085 D7 -0.10247 -0.00002 -0.00147 -0.00234 -0.00382 -0.10628 D8 3.03248 -0.00002 -0.00226 -0.00221 -0.00447 3.02801 D9 3.02933 -0.00003 -0.00196 -0.00294 -0.00490 3.02442 D10 -0.11891 -0.00002 -0.00275 -0.00281 -0.00556 -0.12446 D11 -0.01666 -0.00004 -0.00015 -0.00166 -0.00181 -0.01847 D12 3.13126 0.00002 -0.00048 0.00057 0.00009 3.13135 D13 3.13565 -0.00003 0.00039 -0.00100 -0.00062 3.13503 D14 0.00039 0.00002 0.00005 0.00122 0.00128 0.00167 D15 0.88610 -0.00001 -0.00009 -0.00028 -0.00037 0.88573 D16 -2.29353 0.00000 -0.00004 -0.00023 -0.00027 -2.29381 D17 -3.13834 -0.00001 -0.00005 -0.00013 -0.00018 -3.13852 D18 -0.03479 -0.00001 -0.00001 -0.00008 -0.00008 -0.03488 D19 -1.04253 0.00002 -0.00020 0.00027 0.00007 -1.04246 D20 2.06103 0.00003 -0.00016 0.00032 0.00017 2.06119 D21 -3.02507 -0.00006 0.00109 -0.00074 0.00034 -3.02472 D22 -1.02066 -0.00002 0.00093 -0.00011 0.00082 -1.01983 D23 -0.99698 -0.00004 0.00116 -0.00057 0.00059 -0.99639 D24 1.00743 -0.00001 0.00101 0.00006 0.00107 1.00850 D25 1.13417 -0.00003 0.00104 -0.00048 0.00056 1.13473 D26 3.13858 0.00001 0.00089 0.00015 0.00104 3.13962 D27 -0.00165 0.00001 -0.00015 -0.00030 -0.00046 -0.00210 D28 3.10868 0.00001 -0.00025 0.00025 0.00000 3.10868 D29 -3.10235 0.00001 -0.00020 -0.00036 -0.00056 -3.10291 D30 0.00798 0.00000 -0.00030 0.00020 -0.00010 0.00788 D31 -0.91239 0.00000 -0.00026 -0.00007 -0.00033 -0.91271 D32 3.11014 -0.00001 -0.00006 -0.00013 -0.00019 3.10995 D33 1.09660 -0.00003 -0.00022 -0.00014 -0.00037 1.09623 D34 2.25825 0.00001 -0.00017 -0.00059 -0.00075 2.25750 D35 -0.00240 -0.00001 0.00003 -0.00064 -0.00062 -0.00302 D36 -2.01595 -0.00002 -0.00013 -0.00066 -0.00079 -2.01674 D37 0.94270 0.00001 0.00117 0.00163 0.00279 0.94549 D38 -2.19250 0.00000 0.00192 0.00150 0.00342 -2.18908 D39 -3.07502 0.00001 0.00097 0.00158 0.00256 -3.07246 D40 0.07297 0.00001 0.00173 0.00146 0.00319 0.07615 D41 -1.09853 0.00000 0.00103 0.00164 0.00268 -1.09586 D42 2.04945 -0.00001 0.00179 0.00152 0.00330 2.05275 D43 -0.92619 0.00003 0.00127 0.00050 0.00177 -0.92442 D44 1.10886 0.00000 0.00099 0.00009 0.00108 1.10994 D45 -3.06704 0.00001 0.00110 0.00038 0.00148 -3.06556 D46 3.14015 -0.00002 0.00031 -0.00059 -0.00028 3.13986 D47 -0.00080 -0.00001 0.00042 -0.00042 0.00000 -0.00080 D48 -0.00874 -0.00001 -0.00055 -0.00045 -0.00100 -0.00974 D49 3.13350 0.00000 -0.00045 -0.00027 -0.00072 3.13278 D50 -0.06718 -0.00001 -0.00149 -0.00045 -0.00195 -0.06913 D51 1.86778 0.00002 -0.00164 -0.00017 -0.00181 1.86597 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.011805 0.001800 NO RMS Displacement 0.002781 0.001200 NO Predicted change in Energy=-6.057814D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101630 0.945034 0.304712 2 6 0 0.301379 0.862706 0.847881 3 6 0 0.474297 -0.342501 1.713648 4 6 0 0.074614 -1.511566 1.186752 5 6 0 -0.493719 -1.424373 -0.207103 6 6 0 -1.590324 -0.357464 -0.215693 7 1 0 0.647118 1.797651 1.323922 8 1 0 0.936487 -0.220528 2.686329 9 1 0 0.154061 -2.477870 1.662345 10 1 0 -0.793461 -2.394216 -0.651277 11 6 0 -2.828537 -0.609217 -0.640010 12 6 0 -1.801608 2.082775 0.293381 13 1 0 -1.429596 3.018808 0.682509 14 1 0 -2.804913 2.160701 -0.100726 15 1 0 -3.145428 -1.573109 -1.014143 16 1 0 -3.620042 0.127835 -0.647047 17 16 0 1.329851 0.487885 -0.681305 18 8 0 2.686847 0.231955 -0.218869 19 8 0 0.535440 -0.950296 -1.106526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506733 0.000000 3 C 2.475155 1.493981 0.000000 4 C 2.862940 2.409030 1.343160 0.000000 5 C 2.499119 2.641193 2.407651 1.507792 0.000000 6 C 1.485310 2.489688 2.825817 2.463904 1.530003 7 H 2.196329 1.104659 2.182202 3.361174 3.745261 8 H 3.344332 2.226353 1.083792 2.158318 3.444805 9 H 3.890527 3.441584 2.159857 1.079928 2.241497 10 H 3.487043 3.748825 3.377812 2.216072 1.108030 11 C 2.508068 3.765203 4.064425 3.546770 2.510630 12 C 1.335871 2.493710 3.616471 4.151819 3.776392 13 H 2.133267 2.769909 3.998306 4.800124 4.627000 14 H 2.131526 3.497670 4.506794 4.840953 4.266813 15 H 3.501076 4.613112 4.696557 3.900820 2.775787 16 H 2.813550 4.260562 4.749496 4.438574 3.518067 17 S 2.663327 1.880599 2.675315 3.010491 2.684587 18 O 3.890395 2.688170 2.993325 3.440842 3.586023 19 O 2.874694 2.676092 2.885574 2.405516 1.446679 6 7 8 9 10 6 C 0.000000 7 H 3.467143 0.000000 8 H 3.850358 2.452128 0.000000 9 H 3.326563 4.317142 2.599294 0.000000 10 H 2.230040 4.852672 4.342494 2.501528 0.000000 11 C 1.332890 4.661568 5.038950 4.205780 2.707006 12 C 2.501712 2.671997 4.304482 5.147638 4.685315 13 H 3.497401 2.493065 4.484076 5.803577 5.611102 14 H 2.798143 3.752059 5.237939 5.777568 5.009622 15 H 2.129240 5.586768 5.673182 4.343824 2.517466 16 H 2.131042 4.988152 5.656387 5.134865 3.788181 17 S 3.075521 2.490490 3.463747 3.958646 3.579924 18 O 4.317594 2.998683 3.421794 4.158981 4.381357 19 O 2.379896 3.670254 3.883189 3.185213 2.014481 11 12 13 14 15 11 C 0.000000 12 C 3.028633 0.000000 13 H 4.107147 1.079801 0.000000 14 H 2.822026 1.080747 1.800361 0.000000 15 H 1.081426 4.108644 5.187331 3.858966 0.000000 16 H 1.081562 2.830706 3.863094 2.257310 1.803671 17 S 4.300875 3.646877 3.984984 4.497962 4.938279 18 O 5.595032 4.882024 5.052141 5.821808 6.156797 19 O 3.413256 4.076892 4.776589 4.674174 3.734330 16 17 18 19 16 H 0.000000 17 S 4.963089 0.000000 18 O 6.322264 1.456292 0.000000 19 O 4.317583 1.697135 2.610403 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 -1.072069 0.939639 0.167515 2 6 0 0.333763 0.963151 0.709113 3 6 0 0.541494 -0.120478 1.716373 4 6 0 0.173046 -1.356156 1.340307 5 6 0 -0.400273 -1.457597 -0.050538 6 6 0 -1.525813 -0.430000 -0.185121 7 1 0 0.654623 1.958842 1.063967 8 1 0 1.002112 0.133430 2.663984 9 1 0 0.279988 -2.253641 1.931348 10 1 0 -0.674130 -2.482716 -0.369701 11 6 0 -2.757487 -0.765729 -0.568343 12 6 0 -1.803085 2.047881 0.019308 13 1 0 -1.456168 3.034601 0.287642 14 1 0 -2.808945 2.049263 -0.375988 15 1 0 -3.048508 -1.776737 -0.818649 16 1 0 -3.568971 -0.056888 -0.662229 17 16 0 1.369073 0.429834 -0.767492 18 8 0 2.733520 0.269905 -0.284282 19 8 0 0.613651 -1.070874 -1.007242 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654405 0.9798840 0.8638727 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2297213523 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\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Extra_Diels_Alder\Product_endo\aoz15_ex_3_extra_endo_product_from_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001241 0.000030 0.000343 Ang= -0.15 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) = -0.340876624171E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023664 0.000002644 0.000012563 2 6 -0.000007781 -0.000019525 0.000079272 3 6 0.000019875 0.000026983 -0.000003356 4 6 -0.000016922 -0.000000994 0.000029852 5 6 0.000036289 -0.000029714 -0.000053853 6 6 -0.000004805 -0.000002106 -0.000024979 7 1 -0.000004726 -0.000013082 0.000024873 8 1 0.000005809 0.000005103 -0.000001418 9 1 -0.000003929 -0.000003207 0.000004652 10 1 0.000003874 0.000008612 -0.000004596 11 6 -0.000017886 -0.000001645 -0.000006166 12 6 -0.000003756 0.000009108 0.000002342 13 1 0.000001968 0.000000533 -0.000010795 14 1 0.000003576 0.000003749 -0.000019211 15 1 -0.000000916 0.000001397 -0.000004146 16 1 -0.000008549 0.000001534 0.000009180 17 16 -0.000032247 -0.000075387 -0.000088407 18 8 0.000032894 0.000039738 0.000000132 19 8 -0.000026433 0.000046260 0.000054061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088407 RMS 0.000026711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057724 RMS 0.000016397 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.95D-07 DEPred=-6.06D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.53D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00232 0.01177 0.01324 0.01472 0.01772 Eigenvalues --- 0.01989 0.02113 0.02929 0.02961 0.03000 Eigenvalues --- 0.03463 0.04938 0.05122 0.05351 0.07043 Eigenvalues --- 0.08081 0.08179 0.10612 0.11777 0.12531 Eigenvalues --- 0.14166 0.15970 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16007 0.17968 0.21013 0.21551 Eigenvalues --- 0.24945 0.25040 0.28061 0.29034 0.30745 Eigenvalues --- 0.31247 0.32017 0.32808 0.33167 0.34238 Eigenvalues --- 0.35546 0.35804 0.35823 0.35903 0.36007 Eigenvalues --- 0.36014 0.37146 0.51978 0.58138 0.59458 Eigenvalues --- 0.93450 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-9.30912919D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45412 -0.32680 -0.32018 0.19286 Iteration 1 RMS(Cart)= 0.00202536 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84731 0.00000 -0.00019 0.00016 -0.00003 2.84728 R2 2.80683 0.00001 0.00005 0.00003 0.00008 2.80691 R3 2.52443 0.00001 0.00001 0.00003 0.00004 2.52447 R4 2.82321 -0.00002 0.00011 -0.00017 -0.00006 2.82315 R5 2.08750 0.00000 -0.00002 0.00000 -0.00002 2.08748 R6 3.55382 0.00006 0.00014 0.00016 0.00030 3.55412 R7 2.53820 0.00002 -0.00004 0.00004 0.00000 2.53820 R8 2.04807 0.00000 -0.00001 0.00001 0.00000 2.04807 R9 2.84931 0.00004 0.00001 0.00005 0.00006 2.84938 R10 2.04077 0.00000 -0.00001 0.00002 0.00001 2.04078 R11 2.89129 0.00001 0.00015 -0.00003 0.00012 2.89141 R12 2.09387 -0.00001 -0.00003 -0.00002 -0.00006 2.09382 R13 2.73383 -0.00004 -0.00011 -0.00006 -0.00017 2.73366 R14 2.51880 0.00003 0.00001 -0.00001 0.00000 2.51879 R15 2.04360 0.00000 -0.00001 0.00000 -0.00001 2.04359 R16 2.04386 0.00001 0.00001 0.00001 0.00002 2.04387 R17 2.04053 0.00000 -0.00001 -0.00001 -0.00002 2.04051 R18 2.04232 0.00000 0.00001 0.00001 0.00002 2.04233 R19 2.75199 0.00002 0.00007 -0.00002 0.00005 2.75204 R20 3.20712 -0.00004 -0.00012 -0.00012 -0.00024 3.20688 A1 1.96574 0.00001 0.00002 0.00002 0.00004 1.96579 A2 2.13828 0.00000 0.00000 0.00007 0.00007 2.13835 A3 2.17911 -0.00001 -0.00004 -0.00009 -0.00013 2.17898 A4 1.93988 0.00002 0.00023 0.00025 0.00048 1.94036 A5 1.98291 0.00000 -0.00012 0.00018 0.00006 1.98297 A6 1.79979 -0.00005 -0.00029 -0.00054 -0.00083 1.79896 A7 1.97884 -0.00001 -0.00001 -0.00022 -0.00022 1.97862 A8 1.82052 0.00002 -0.00004 0.00018 0.00014 1.82066 A9 1.92616 0.00001 0.00022 0.00012 0.00033 1.92650 A10 2.02681 -0.00001 0.00006 0.00003 0.00009 2.02690 A11 2.06993 0.00000 -0.00002 -0.00008 -0.00010 2.06982 A12 2.18575 0.00001 -0.00001 0.00004 0.00002 2.18577 A13 2.00917 0.00000 -0.00002 -0.00001 -0.00002 2.00915 A14 2.19464 0.00000 0.00000 0.00001 0.00001 2.19465 A15 2.07898 0.00000 0.00000 0.00001 0.00001 2.07899 A16 1.89196 0.00001 -0.00041 -0.00003 -0.00044 1.89152 A17 2.00637 0.00001 0.00008 0.00007 0.00014 2.00651 A18 1.90238 0.00001 0.00029 -0.00011 0.00017 1.90255 A19 1.99788 0.00000 0.00021 -0.00006 0.00015 1.99803 A20 1.85238 -0.00002 -0.00002 0.00009 0.00007 1.85245 A21 1.80293 0.00000 -0.00011 0.00005 -0.00006 1.80287 A22 1.95380 -0.00002 -0.00007 -0.00009 -0.00015 1.95365 A23 2.19299 0.00000 -0.00004 0.00002 -0.00002 2.19297 A24 2.13637 0.00002 0.00011 0.00006 0.00017 2.13654 A25 2.15400 0.00000 0.00001 0.00000 0.00002 2.15402 A26 2.15699 0.00000 -0.00001 -0.00001 -0.00002 2.15697 A27 1.97220 0.00000 0.00000 0.00000 0.00000 1.97220 A28 2.15881 0.00000 0.00004 0.00002 0.00005 2.15886 A29 2.15429 0.00000 -0.00004 -0.00001 -0.00004 2.15425 A30 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A31 1.86128 0.00000 0.00015 -0.00007 0.00008 1.86136 A32 1.68770 -0.00002 -0.00014 -0.00009 -0.00022 1.68748 A33 1.94637 0.00003 0.00039 0.00032 0.00071 1.94708 A34 2.04308 0.00003 0.00023 0.00017 0.00041 2.04349 D1 -0.79132 0.00000 0.00096 0.00086 0.00182 -0.78950 D2 -3.04809 0.00000 0.00088 0.00078 0.00166 -3.04644 D3 1.15015 0.00001 0.00086 0.00089 0.00175 1.15190 D4 2.36087 0.00001 0.00221 0.00108 0.00329 2.36416 D5 0.10409 0.00001 0.00213 0.00100 0.00313 0.10722 D6 -1.98085 0.00002 0.00211 0.00111 0.00322 -1.97763 D7 -0.10628 -0.00001 -0.00118 -0.00104 -0.00222 -0.10850 D8 3.02801 -0.00001 -0.00155 -0.00120 -0.00276 3.02526 D9 3.02442 -0.00002 -0.00246 -0.00126 -0.00373 3.02070 D10 -0.12446 -0.00002 -0.00283 -0.00143 -0.00426 -0.12873 D11 -0.01847 0.00000 -0.00120 0.00037 -0.00083 -0.01931 D12 3.13135 -0.00002 -0.00052 -0.00082 -0.00135 3.13000 D13 3.13503 0.00001 0.00020 0.00062 0.00082 3.13585 D14 0.00167 -0.00001 0.00088 -0.00058 0.00030 0.00198 D15 0.88573 -0.00002 -0.00054 -0.00018 -0.00071 0.88502 D16 -2.29381 -0.00001 -0.00001 -0.00053 -0.00054 -2.29435 D17 -3.13852 -0.00001 -0.00051 0.00011 -0.00040 -3.13893 D18 -0.03488 -0.00001 0.00001 -0.00025 -0.00023 -0.03511 D19 -1.04246 0.00002 -0.00028 0.00025 -0.00003 -1.04249 D20 2.06119 0.00002 0.00025 -0.00010 0.00014 2.06133 D21 -3.02472 -0.00004 -0.00039 -0.00062 -0.00102 -3.02574 D22 -1.01983 -0.00002 0.00002 -0.00033 -0.00032 -1.02015 D23 -0.99639 -0.00003 -0.00027 -0.00050 -0.00077 -0.99716 D24 1.00850 -0.00001 0.00014 -0.00021 -0.00007 1.00843 D25 1.13473 -0.00002 -0.00019 -0.00059 -0.00077 1.13395 D26 3.13962 0.00000 0.00022 -0.00030 -0.00007 3.13954 D27 -0.00210 0.00001 0.00048 -0.00025 0.00023 -0.00187 D28 3.10868 0.00000 0.00015 0.00007 0.00023 3.10891 D29 -3.10291 0.00001 -0.00009 0.00014 0.00005 -3.10286 D30 0.00788 0.00000 -0.00041 0.00046 0.00005 0.00793 D31 -0.91271 0.00000 -0.00054 0.00007 -0.00047 -0.91318 D32 3.10995 -0.00001 -0.00053 0.00013 -0.00040 3.10956 D33 1.09623 -0.00002 -0.00064 0.00010 -0.00053 1.09570 D34 2.25750 0.00000 -0.00024 -0.00023 -0.00046 2.25703 D35 -0.00302 0.00000 -0.00023 -0.00017 -0.00040 -0.00341 D36 -2.01674 -0.00002 -0.00034 -0.00020 -0.00053 -2.01727 D37 0.94549 -0.00001 0.00097 0.00060 0.00157 0.94706 D38 -2.18908 -0.00001 0.00132 0.00076 0.00209 -2.18699 D39 -3.07246 0.00000 0.00089 0.00061 0.00150 -3.07096 D40 0.07615 0.00000 0.00124 0.00077 0.00202 0.07817 D41 -1.09586 -0.00001 0.00085 0.00070 0.00155 -1.09431 D42 2.05275 -0.00001 0.00121 0.00086 0.00207 2.05482 D43 -0.92442 0.00001 0.00049 -0.00014 0.00034 -0.92408 D44 1.10994 0.00001 0.00013 -0.00019 -0.00005 1.10989 D45 -3.06556 0.00000 0.00031 -0.00019 0.00012 -3.06544 D46 3.13986 0.00000 -0.00024 0.00021 -0.00003 3.13984 D47 -0.00080 -0.00001 0.00011 -0.00041 -0.00030 -0.00110 D48 -0.00974 0.00000 -0.00064 0.00003 -0.00062 -0.01036 D49 3.13278 -0.00001 -0.00029 -0.00060 -0.00089 3.13189 D50 -0.06913 0.00001 -0.00036 0.00024 -0.00012 -0.06925 D51 1.86597 0.00001 -0.00015 0.00021 0.00006 1.86604 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008645 0.001800 NO RMS Displacement 0.002025 0.001200 NO Predicted change in Energy=-2.936844D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101594 0.944951 0.304904 2 6 0 0.300915 0.862294 0.849266 3 6 0 0.473961 -0.343659 1.713911 4 6 0 0.074562 -1.512359 1.185992 5 6 0 -0.493399 -1.424111 -0.207984 6 6 0 -1.590515 -0.357628 -0.215214 7 1 0 0.646135 1.796780 1.326558 8 1 0 0.935905 -0.222371 2.686793 9 1 0 0.153986 -2.479035 1.660844 10 1 0 -0.792580 -2.393573 -0.653291 11 6 0 -2.829291 -0.609791 -0.637631 12 6 0 -1.800534 2.083321 0.290827 13 1 0 -1.428295 3.019621 0.679069 14 1 0 -2.803025 2.161614 -0.105301 15 1 0 -3.146349 -1.573670 -1.011638 16 1 0 -3.621209 0.126846 -0.642862 17 16 0 1.329654 0.489293 -0.680379 18 8 0 2.686976 0.234243 -0.218340 19 8 0 0.535533 -0.948559 -1.106746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506716 0.000000 3 C 2.475518 1.493947 0.000000 4 C 2.863221 2.409066 1.343160 0.000000 5 C 2.499082 2.641280 2.407664 1.507825 0.000000 6 C 1.485354 2.489746 2.825558 2.463587 1.530066 7 H 2.196349 1.104648 2.182010 3.361080 3.745330 8 H 3.344762 2.226255 1.083790 2.158329 3.444825 9 H 3.890853 3.441617 2.159868 1.079933 2.241538 10 H 3.487028 3.748877 3.377857 2.216175 1.108000 11 C 2.508093 3.765114 4.063502 3.545786 2.510798 12 C 1.335890 2.493762 3.617834 4.152857 3.776174 13 H 2.133305 2.770053 4.000141 4.801499 4.626840 14 H 2.131526 3.497695 4.508277 4.842110 4.266420 15 H 3.501108 4.613081 4.695550 3.899693 2.776035 16 H 2.813541 4.260327 4.748281 4.437390 3.518207 17 S 2.662588 1.880758 2.675565 3.010848 2.684734 18 O 3.890008 2.688405 2.994161 3.442016 3.586786 19 O 2.873730 2.675858 2.885446 2.405620 1.446590 6 7 8 9 10 6 C 0.000000 7 H 3.467151 0.000000 8 H 3.850030 2.451770 0.000000 9 H 3.326146 4.317008 2.599327 0.000000 10 H 2.230176 4.852706 4.342572 2.501702 0.000000 11 C 1.332887 4.661352 5.037717 4.204403 2.707456 12 C 2.501683 2.672271 4.306386 5.148999 4.685073 13 H 3.497409 2.493560 4.486748 5.805404 5.610881 14 H 2.798007 3.752336 5.240111 5.779171 5.009183 15 H 2.129241 5.586593 5.671789 4.342126 2.518111 16 H 2.131037 4.987737 5.654718 5.133203 3.788636 17 S 3.075881 2.490887 3.464008 3.959103 3.579878 18 O 4.318247 2.998877 3.422651 4.160439 4.381998 19 O 2.379939 3.670161 3.883114 3.185512 2.014341 11 12 13 14 15 11 C 0.000000 12 C 3.028733 0.000000 13 H 4.107203 1.079792 0.000000 14 H 2.822189 1.080757 1.800359 0.000000 15 H 1.081420 4.108675 5.187342 3.858972 0.000000 16 H 1.081571 2.830976 3.863227 2.258026 1.803675 17 S 4.301934 3.644481 3.982077 4.495154 4.939651 18 O 5.596196 4.880173 5.049667 5.819592 6.158373 19 O 3.414217 4.074643 4.774118 4.671407 3.735782 16 17 18 19 16 H 0.000000 17 S 4.964254 0.000000 18 O 6.323366 1.456316 0.000000 19 O 4.318587 1.697008 2.610937 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 -1.071066 0.939834 0.169486 2 6 0 0.334313 0.960693 0.712318 3 6 0 0.541164 -0.126043 1.716357 4 6 0 0.171780 -1.360356 1.336745 5 6 0 -0.401330 -1.457389 -0.054537 6 6 0 -1.526372 -0.428699 -0.185609 7 1 0 0.655644 1.955037 1.070474 8 1 0 1.001825 0.124841 2.664750 9 1 0 0.277851 -2.259597 1.925278 10 1 0 -0.675641 -2.481340 -0.376937 11 6 0 -2.758929 -0.762649 -0.567536 12 6 0 -1.799996 2.049399 0.020731 13 1 0 -1.451896 3.035401 0.290134 14 1 0 -2.805063 2.052695 -0.376589 15 1 0 -3.051105 -1.772842 -0.819751 16 1 0 -3.570125 -0.053035 -0.658121 17 16 0 1.369285 0.431113 -0.766069 18 8 0 2.733891 0.269717 -0.283724 19 8 0 0.612679 -1.068179 -1.010008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654141 0.9799932 0.8638247 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2281293045 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\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Extra_Diels_Alder\Product_endo\aoz15_ex_3_extra_endo_product_from_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001124 0.000001 0.000373 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880382529E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006845 0.000014725 -0.000031067 2 6 -0.000003293 -0.000022296 0.000067934 3 6 -0.000005585 0.000032526 -0.000014222 4 6 0.000007272 -0.000015671 0.000003054 5 6 -0.000018375 0.000017574 0.000000363 6 6 0.000002384 -0.000010327 0.000000111 7 1 0.000000779 -0.000004785 0.000003759 8 1 0.000008575 -0.000001957 0.000002439 9 1 -0.000001959 0.000000610 0.000000798 10 1 -0.000007750 0.000001115 -0.000000933 11 6 -0.000007146 -0.000005267 0.000007341 12 6 0.000009318 -0.000007834 -0.000007874 13 1 -0.000000694 -0.000002575 0.000004353 14 1 -0.000000464 -0.000000796 0.000001352 15 1 0.000000216 0.000000720 -0.000004930 16 1 -0.000001353 0.000002155 -0.000002768 17 16 0.000010551 -0.000034351 -0.000034084 18 8 -0.000028366 0.000019449 -0.000008094 19 8 0.000029044 0.000016984 0.000012469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067934 RMS 0.000015838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032412 RMS 0.000007845 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.76D-07 DEPred=-2.94D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.08D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00247 0.01061 0.01189 0.01330 0.01756 Eigenvalues --- 0.01975 0.02137 0.02919 0.02959 0.03009 Eigenvalues --- 0.03576 0.04943 0.05122 0.05358 0.06863 Eigenvalues --- 0.08008 0.08243 0.10672 0.11616 0.12300 Eigenvalues --- 0.14084 0.15979 0.15994 0.15998 0.16000 Eigenvalues --- 0.16002 0.16008 0.17898 0.20807 0.21301 Eigenvalues --- 0.24961 0.25044 0.28103 0.28825 0.30705 Eigenvalues --- 0.31334 0.32046 0.32816 0.33167 0.34130 Eigenvalues --- 0.35552 0.35800 0.35822 0.35903 0.36007 Eigenvalues --- 0.36014 0.37521 0.51964 0.58226 0.59396 Eigenvalues --- 0.94189 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.86857966D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28354 -0.25109 -0.13447 0.11783 -0.01581 Iteration 1 RMS(Cart)= 0.00036861 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84728 0.00001 0.00000 0.00000 0.00000 2.84729 R2 2.80691 0.00000 0.00000 0.00001 0.00001 2.80693 R3 2.52447 -0.00001 0.00002 -0.00004 -0.00002 2.52444 R4 2.82315 -0.00003 -0.00006 -0.00004 -0.00010 2.82305 R5 2.08748 0.00000 0.00000 -0.00001 -0.00001 2.08747 R6 3.55412 0.00002 0.00009 0.00008 0.00017 3.55429 R7 2.53820 0.00001 -0.00001 0.00002 0.00001 2.53822 R8 2.04807 0.00001 0.00000 0.00002 0.00002 2.04809 R9 2.84938 0.00001 -0.00002 0.00002 0.00001 2.84938 R10 2.04078 0.00000 0.00000 0.00000 0.00000 2.04078 R11 2.89141 -0.00001 0.00003 -0.00004 -0.00001 2.89139 R12 2.09382 0.00000 -0.00002 0.00002 0.00000 2.09381 R13 2.73366 0.00001 -0.00006 0.00008 0.00002 2.73368 R14 2.51879 0.00001 -0.00001 0.00003 0.00001 2.51881 R15 2.04359 0.00000 0.00000 0.00001 0.00000 2.04359 R16 2.04387 0.00000 0.00001 0.00000 0.00001 2.04388 R17 2.04051 0.00000 0.00000 0.00000 -0.00001 2.04051 R18 2.04233 0.00000 0.00001 0.00000 0.00000 2.04234 R19 2.75204 -0.00003 0.00001 -0.00005 -0.00004 2.75200 R20 3.20688 -0.00003 -0.00005 -0.00005 -0.00010 3.20678 A1 1.96579 0.00001 0.00000 0.00001 0.00001 1.96580 A2 2.13835 0.00000 0.00002 -0.00002 0.00000 2.13835 A3 2.17898 0.00000 -0.00003 0.00001 -0.00001 2.17897 A4 1.94036 0.00001 0.00010 0.00011 0.00021 1.94056 A5 1.98297 0.00000 0.00006 0.00001 0.00006 1.98303 A6 1.79896 -0.00002 -0.00035 -0.00014 -0.00048 1.79848 A7 1.97862 0.00000 -0.00010 0.00002 -0.00007 1.97855 A8 1.82066 0.00001 0.00019 -0.00001 0.00019 1.82084 A9 1.92650 0.00000 0.00009 -0.00002 0.00007 1.92657 A10 2.02690 0.00000 0.00003 0.00002 0.00005 2.02695 A11 2.06982 0.00000 -0.00004 0.00002 -0.00002 2.06980 A12 2.18577 0.00000 0.00001 -0.00004 -0.00003 2.18574 A13 2.00915 0.00000 0.00000 -0.00004 -0.00004 2.00911 A14 2.19465 0.00000 0.00001 0.00001 0.00002 2.19467 A15 2.07899 0.00000 0.00000 0.00002 0.00002 2.07900 A16 1.89152 0.00001 0.00003 0.00001 0.00004 1.89156 A17 2.00651 0.00000 0.00001 0.00000 0.00001 2.00652 A18 1.90255 0.00000 -0.00006 -0.00004 -0.00009 1.90246 A19 1.99803 -0.00001 0.00002 -0.00008 -0.00006 1.99797 A20 1.85245 0.00000 -0.00001 0.00009 0.00007 1.85252 A21 1.80287 0.00000 0.00000 0.00004 0.00003 1.80290 A22 1.95365 -0.00001 0.00000 -0.00003 -0.00003 1.95362 A23 2.19297 0.00000 -0.00003 0.00003 0.00000 2.19297 A24 2.13654 0.00000 0.00003 0.00000 0.00003 2.13657 A25 2.15402 0.00000 0.00000 0.00001 0.00001 2.15402 A26 2.15697 0.00000 0.00000 0.00000 0.00000 2.15697 A27 1.97220 0.00000 0.00000 -0.00001 -0.00001 1.97219 A28 2.15886 0.00000 0.00001 -0.00002 -0.00001 2.15885 A29 2.15425 0.00000 0.00000 0.00000 0.00000 2.15425 A30 1.97006 0.00000 0.00000 0.00001 0.00001 1.97007 A31 1.86136 -0.00001 0.00005 -0.00009 -0.00004 1.86133 A32 1.68748 0.00000 -0.00003 0.00001 -0.00002 1.68746 A33 1.94708 0.00001 0.00025 0.00001 0.00026 1.94734 A34 2.04349 0.00001 0.00008 -0.00001 0.00007 2.04356 D1 -0.78950 0.00001 0.00016 0.00022 0.00038 -0.78912 D2 -3.04644 0.00000 0.00016 0.00008 0.00024 -3.04620 D3 1.15190 0.00001 0.00025 0.00018 0.00043 1.15232 D4 2.36416 0.00000 0.00033 0.00011 0.00045 2.36461 D5 0.10722 0.00000 0.00033 -0.00002 0.00031 0.10753 D6 -1.97763 0.00001 0.00042 0.00008 0.00050 -1.97713 D7 -0.10850 -0.00001 -0.00009 -0.00019 -0.00028 -0.10879 D8 3.02526 -0.00001 0.00011 -0.00036 -0.00025 3.02501 D9 3.02070 0.00000 -0.00027 -0.00008 -0.00036 3.02034 D10 -0.12873 0.00000 -0.00007 -0.00025 -0.00033 -0.12905 D11 -0.01931 0.00000 -0.00020 -0.00003 -0.00023 -0.01954 D12 3.13000 0.00000 -0.00011 0.00009 -0.00003 3.12998 D13 3.13585 -0.00001 0.00000 -0.00015 -0.00015 3.13570 D14 0.00198 0.00000 0.00008 -0.00003 0.00005 0.00203 D15 0.88502 -0.00001 -0.00015 -0.00021 -0.00036 0.88466 D16 -2.29435 -0.00001 -0.00015 -0.00024 -0.00039 -2.29474 D17 -3.13893 0.00000 -0.00007 -0.00008 -0.00015 -3.13908 D18 -0.03511 0.00000 -0.00007 -0.00012 -0.00019 -0.03529 D19 -1.04249 0.00000 0.00011 -0.00009 0.00002 -1.04247 D20 2.06133 0.00000 0.00011 -0.00013 -0.00002 2.06131 D21 -3.02574 -0.00001 -0.00075 -0.00015 -0.00090 -3.02664 D22 -1.02015 -0.00001 -0.00048 -0.00016 -0.00064 -1.02079 D23 -0.99716 -0.00001 -0.00071 -0.00009 -0.00080 -0.99796 D24 1.00843 0.00000 -0.00044 -0.00010 -0.00053 1.00790 D25 1.13395 -0.00001 -0.00066 -0.00007 -0.00073 1.13322 D26 3.13954 0.00000 -0.00039 -0.00008 -0.00047 3.13908 D27 -0.00187 0.00000 0.00008 0.00015 0.00023 -0.00165 D28 3.10891 0.00000 0.00017 -0.00005 0.00013 3.10904 D29 -3.10286 0.00000 0.00008 0.00018 0.00026 -3.10259 D30 0.00793 0.00000 0.00018 -0.00001 0.00017 0.00809 D31 -0.91318 0.00000 0.00000 -0.00011 -0.00011 -0.91329 D32 3.10956 0.00000 -0.00006 -0.00001 -0.00007 3.10949 D33 1.09570 0.00000 -0.00002 -0.00003 -0.00005 1.09565 D34 2.25703 0.00000 -0.00008 0.00007 -0.00002 2.25702 D35 -0.00341 0.00000 -0.00015 0.00017 0.00002 -0.00339 D36 -2.01727 0.00000 -0.00011 0.00015 0.00004 -2.01723 D37 0.94706 0.00000 0.00001 0.00013 0.00014 0.94720 D38 -2.18699 0.00000 -0.00019 0.00030 0.00011 -2.18688 D39 -3.07096 0.00000 0.00007 0.00007 0.00014 -3.07082 D40 0.07817 0.00000 -0.00013 0.00024 0.00011 0.07828 D41 -1.09431 0.00000 0.00006 0.00013 0.00019 -1.09412 D42 2.05482 0.00000 -0.00013 0.00029 0.00016 2.05498 D43 -0.92408 -0.00001 -0.00042 -0.00020 -0.00062 -0.92470 D44 1.10989 0.00000 -0.00043 -0.00016 -0.00058 1.10931 D45 -3.06544 -0.00001 -0.00041 -0.00019 -0.00061 -3.06605 D46 3.13984 0.00000 -0.00016 -0.00007 -0.00022 3.13962 D47 -0.00110 0.00000 -0.00029 0.00029 0.00000 -0.00110 D48 -0.01036 0.00000 0.00007 -0.00025 -0.00019 -0.01055 D49 3.13189 0.00000 -0.00007 0.00010 0.00004 3.13192 D50 -0.06925 0.00001 0.00057 0.00021 0.00078 -0.06847 D51 1.86604 0.00000 0.00069 0.00012 0.00080 1.86684 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002365 0.001800 NO RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-4.712669D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101543 0.944897 0.304929 2 6 0 0.300844 0.862123 0.849595 3 6 0 0.473980 -0.343894 1.714043 4 6 0 0.074462 -1.512555 1.186112 5 6 0 -0.493454 -1.424182 -0.207877 6 6 0 -1.590548 -0.357687 -0.215120 7 1 0 0.646064 1.796517 1.327055 8 1 0 0.936132 -0.222716 2.686850 9 1 0 0.153838 -2.479260 1.660913 10 1 0 -0.792685 -2.393590 -0.653266 11 6 0 -2.829351 -0.609806 -0.637508 12 6 0 -1.800291 2.083364 0.290477 13 1 0 -1.428052 3.019631 0.678792 14 1 0 -2.802680 2.161741 -0.105894 15 1 0 -3.146422 -1.573630 -1.011649 16 1 0 -3.621232 0.126879 -0.642765 17 16 0 1.329243 0.489533 -0.680490 18 8 0 2.686896 0.235495 -0.218932 19 8 0 0.535635 -0.948649 -1.106483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506719 0.000000 3 C 2.475653 1.493896 0.000000 4 C 2.863309 2.409064 1.343166 0.000000 5 C 2.499055 2.641278 2.407640 1.507828 0.000000 6 C 1.485362 2.489763 2.825621 2.463621 1.530059 7 H 2.196390 1.104643 2.181910 3.361034 3.745320 8 H 3.344995 2.226202 1.083800 2.158327 3.444805 9 H 3.890955 3.441612 2.159885 1.079933 2.241552 10 H 3.486979 3.748875 3.377846 2.216185 1.107998 11 C 2.508108 3.765125 4.063557 3.545797 2.510818 12 C 1.335877 2.493754 3.618070 4.153010 3.776117 13 H 2.133285 2.770035 4.000346 4.801627 4.626784 14 H 2.131515 3.497689 4.508535 4.842281 4.266354 15 H 3.501126 4.613108 4.695632 3.899740 2.776080 16 H 2.813558 4.260328 4.748361 4.437419 3.518226 17 S 2.662165 1.880848 2.675792 3.011152 2.684752 18 O 3.889724 2.688431 2.994842 3.443057 3.587378 19 O 2.873665 2.675867 2.885290 2.405549 1.446599 6 7 8 9 10 6 C 0.000000 7 H 3.467179 0.000000 8 H 3.850163 2.451629 0.000000 9 H 3.326177 4.316945 2.599331 0.000000 10 H 2.230125 4.852696 4.342565 2.501734 0.000000 11 C 1.332895 4.661373 5.037862 4.204405 2.707423 12 C 2.501670 2.672345 4.306811 5.149200 4.684980 13 H 3.497393 2.493633 4.487146 5.805578 5.610795 14 H 2.797985 3.752408 5.240590 5.779404 5.009066 15 H 2.129253 5.586624 5.671958 4.342174 2.518105 16 H 2.131047 4.987754 5.654920 5.133230 3.788608 17 S 3.075635 2.491019 3.464220 3.959480 3.579904 18 O 4.318380 2.998644 3.423260 4.161742 4.382718 19 O 2.380004 3.670182 3.882880 3.185439 2.014371 11 12 13 14 15 11 C 0.000000 12 C 3.028743 0.000000 13 H 4.107200 1.079790 0.000000 14 H 2.822198 1.080758 1.800364 0.000000 15 H 1.081421 4.108674 5.187333 3.858957 0.000000 16 H 1.081577 2.831007 3.863232 2.258079 1.803677 17 S 4.301661 3.643769 3.981421 4.494355 4.939421 18 O 5.596313 4.879444 5.048774 5.818819 6.158647 19 O 3.414364 4.074451 4.773942 4.671194 3.735925 16 17 18 19 16 H 0.000000 17 S 4.963883 0.000000 18 O 6.323283 1.456295 0.000000 19 O 4.318719 1.696954 2.611105 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 -1.070680 0.939923 0.169951 2 6 0 0.334554 0.960016 0.713197 3 6 0 0.541117 -0.127377 1.716508 4 6 0 0.171276 -1.361354 1.336230 5 6 0 -0.401732 -1.457390 -0.055166 6 6 0 -1.526445 -0.428296 -0.185798 7 1 0 0.656154 1.954012 1.072057 8 1 0 1.002002 0.122778 2.664997 9 1 0 0.277003 -2.260962 1.924265 10 1 0 -0.676372 -2.481054 -0.378191 11 6 0 -2.759103 -0.761646 -0.567949 12 6 0 -1.799089 2.049832 0.021329 13 1 0 -1.450718 3.035571 0.291333 14 1 0 -2.804032 2.053678 -0.376303 15 1 0 -3.051572 -1.771588 -0.820835 16 1 0 -3.570051 -0.051705 -0.658255 17 16 0 1.369111 0.431232 -0.765879 18 8 0 2.733944 0.270148 -0.284133 19 8 0 0.612607 -1.067985 -1.010219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651818 0.9800489 0.8638627 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2264863681 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\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Extra_Diels_Alder\Product_endo\aoz15_ex_3_extra_endo_product_from_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000252 -0.000001 0.000105 Ang= -0.03 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) = -0.340880978655E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000451 -0.000004718 -0.000006019 2 6 -0.000003664 -0.000006563 0.000028503 3 6 -0.000005777 0.000017872 -0.000012842 4 6 0.000010344 -0.000009897 -0.000004595 5 6 -0.000019103 0.000011578 0.000011888 6 6 0.000001580 -0.000003762 -0.000004763 7 1 0.000000461 -0.000000565 -0.000002556 8 1 0.000003261 -0.000002504 0.000002404 9 1 -0.000000711 0.000002447 -0.000000773 10 1 -0.000001470 -0.000000650 -0.000002699 11 6 0.000006185 0.000001888 -0.000003747 12 6 -0.000006284 0.000001831 0.000005039 13 1 0.000001423 0.000001927 -0.000000741 14 1 0.000000933 0.000001194 -0.000002401 15 1 -0.000000809 -0.000000908 0.000003333 16 1 0.000000254 -0.000000739 0.000001849 17 16 0.000019691 -0.000014958 -0.000003529 18 8 -0.000023033 0.000004477 -0.000007330 19 8 0.000017171 0.000002050 -0.000001022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028503 RMS 0.000008462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024578 RMS 0.000003872 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.96D-08 DEPred=-4.71D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 2.80D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00240 0.00888 0.01198 0.01333 0.01769 Eigenvalues --- 0.02001 0.02104 0.02918 0.02965 0.03058 Eigenvalues --- 0.03796 0.04963 0.05106 0.05403 0.06867 Eigenvalues --- 0.07888 0.08239 0.10568 0.11799 0.12308 Eigenvalues --- 0.14190 0.15983 0.15997 0.15999 0.16000 Eigenvalues --- 0.16004 0.16008 0.17802 0.20505 0.21313 Eigenvalues --- 0.24975 0.25051 0.28106 0.28680 0.30392 Eigenvalues --- 0.31431 0.32156 0.32816 0.33166 0.33883 Eigenvalues --- 0.35542 0.35805 0.35824 0.35904 0.36010 Eigenvalues --- 0.36031 0.37446 0.51872 0.58406 0.59595 Eigenvalues --- 0.93815 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.09354478D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11395 -0.08275 -0.07341 0.04148 0.00074 Iteration 1 RMS(Cart)= 0.00006872 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84729 0.00000 0.00001 -0.00001 0.00000 2.84729 R2 2.80693 0.00000 0.00001 -0.00001 -0.00001 2.80692 R3 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R4 2.82305 -0.00001 -0.00002 -0.00004 -0.00005 2.82300 R5 2.08747 0.00000 0.00000 -0.00001 -0.00001 2.08747 R6 3.55429 0.00001 0.00002 0.00006 0.00008 3.55437 R7 2.53822 0.00000 0.00000 0.00000 0.00001 2.53822 R8 2.04809 0.00000 0.00000 0.00001 0.00001 2.04810 R9 2.84938 0.00000 0.00001 -0.00002 -0.00001 2.84937 R10 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R11 2.89139 -0.00001 0.00000 -0.00002 -0.00002 2.89137 R12 2.09381 0.00000 0.00000 0.00000 0.00001 2.09382 R13 2.73368 0.00001 0.00001 0.00001 0.00002 2.73369 R14 2.51881 -0.00001 0.00001 -0.00002 -0.00001 2.51880 R15 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R16 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R17 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R18 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R19 2.75200 -0.00002 -0.00001 -0.00002 -0.00003 2.75197 R20 3.20678 -0.00001 -0.00001 -0.00003 -0.00003 3.20674 A1 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A2 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A3 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A4 1.94056 0.00000 0.00002 0.00003 0.00005 1.94061 A5 1.98303 0.00000 0.00001 0.00000 0.00001 1.98304 A6 1.79848 0.00000 -0.00006 -0.00003 -0.00009 1.79839 A7 1.97855 0.00000 -0.00001 0.00003 0.00002 1.97856 A8 1.82084 0.00000 0.00004 -0.00004 0.00000 1.82084 A9 1.92657 0.00000 0.00000 0.00000 0.00000 1.92657 A10 2.02695 0.00000 0.00000 0.00002 0.00002 2.02697 A11 2.06980 0.00000 0.00000 0.00001 0.00001 2.06981 A12 2.18574 0.00000 0.00000 -0.00003 -0.00003 2.18571 A13 2.00911 0.00000 0.00000 -0.00001 -0.00001 2.00910 A14 2.19467 0.00000 0.00000 0.00000 0.00001 2.19468 A15 2.07900 0.00000 0.00000 0.00000 0.00001 2.07901 A16 1.89156 0.00000 0.00003 0.00003 0.00006 1.89162 A17 2.00652 0.00000 0.00000 0.00001 0.00001 2.00653 A18 1.90246 0.00000 -0.00002 -0.00005 -0.00007 1.90238 A19 1.99797 0.00000 -0.00002 0.00000 -0.00002 1.99795 A20 1.85252 0.00000 0.00000 0.00003 0.00003 1.85255 A21 1.80290 0.00000 0.00001 -0.00003 -0.00002 1.80288 A22 1.95362 0.00000 0.00000 0.00001 0.00001 1.95364 A23 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A24 2.13657 0.00000 0.00000 -0.00001 -0.00001 2.13656 A25 2.15402 0.00000 0.00000 0.00000 0.00000 2.15402 A26 2.15697 0.00000 0.00000 0.00000 0.00000 2.15696 A27 1.97219 0.00000 0.00000 0.00000 0.00000 1.97220 A28 2.15885 0.00000 0.00000 0.00000 0.00000 2.15884 A29 2.15425 0.00000 0.00000 0.00000 0.00001 2.15425 A30 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A31 1.86133 0.00000 -0.00001 0.00000 -0.00001 1.86132 A32 1.68746 0.00000 0.00000 0.00002 0.00002 1.68748 A33 1.94734 0.00000 0.00003 0.00000 0.00004 1.94738 A34 2.04356 0.00000 0.00000 -0.00002 -0.00002 2.04354 D1 -0.78912 0.00000 -0.00002 0.00007 0.00004 -0.78908 D2 -3.04620 0.00000 -0.00003 0.00000 -0.00003 -3.04623 D3 1.15232 0.00000 0.00000 0.00002 0.00002 1.15234 D4 2.36461 0.00000 -0.00002 0.00008 0.00006 2.36467 D5 0.10753 0.00000 -0.00003 0.00001 -0.00001 0.10752 D6 -1.97713 0.00000 0.00000 0.00003 0.00004 -1.97710 D7 -0.10879 0.00000 0.00007 -0.00005 0.00001 -0.10877 D8 3.02501 0.00000 0.00008 -0.00014 -0.00006 3.02495 D9 3.02034 0.00000 0.00006 -0.00007 -0.00001 3.02033 D10 -0.12905 0.00000 0.00007 -0.00015 -0.00008 -0.12913 D11 -0.01954 0.00000 0.00002 -0.00003 0.00000 -0.01954 D12 3.12998 0.00000 -0.00005 -0.00003 -0.00008 3.12990 D13 3.13570 0.00000 0.00003 -0.00001 0.00002 3.13572 D14 0.00203 0.00000 -0.00004 -0.00002 -0.00006 0.00197 D15 0.88466 0.00000 -0.00005 0.00001 -0.00004 0.88462 D16 -2.29474 0.00000 -0.00005 -0.00006 -0.00011 -2.29485 D17 -3.13908 0.00000 -0.00002 0.00006 0.00003 -3.13904 D18 -0.03529 0.00000 -0.00002 -0.00001 -0.00004 -0.03533 D19 -1.04247 0.00000 0.00000 0.00005 0.00005 -1.04242 D20 2.06131 0.00000 0.00000 -0.00002 -0.00003 2.06129 D21 -3.02664 0.00000 -0.00015 -0.00003 -0.00018 -3.02682 D22 -1.02079 0.00000 -0.00012 -0.00002 -0.00014 -1.02093 D23 -0.99796 0.00000 -0.00014 -0.00002 -0.00017 -0.99812 D24 1.00790 0.00000 -0.00011 -0.00001 -0.00012 1.00777 D25 1.13322 0.00000 -0.00014 -0.00001 -0.00015 1.13308 D26 3.13908 0.00000 -0.00010 0.00000 -0.00010 3.13897 D27 -0.00165 0.00000 0.00005 -0.00007 -0.00002 -0.00167 D28 3.10904 0.00000 0.00002 -0.00001 0.00001 3.10905 D29 -3.10259 0.00000 0.00006 0.00000 0.00006 -3.10254 D30 0.00809 0.00000 0.00003 0.00006 0.00009 0.00818 D31 -0.91329 0.00000 -0.00001 0.00008 0.00007 -0.91322 D32 3.10949 0.00000 -0.00001 0.00005 0.00004 3.10952 D33 1.09565 0.00001 -0.00001 0.00011 0.00011 1.09575 D34 2.25702 0.00000 0.00002 0.00002 0.00004 2.25706 D35 -0.00339 0.00000 0.00002 -0.00001 0.00001 -0.00339 D36 -2.01723 0.00000 0.00002 0.00005 0.00007 -2.01716 D37 0.94720 0.00000 -0.00006 -0.00001 -0.00006 0.94714 D38 -2.18688 0.00000 -0.00007 0.00008 0.00000 -2.18688 D39 -3.07082 0.00000 -0.00005 0.00004 -0.00001 -3.07084 D40 0.07828 0.00000 -0.00007 0.00012 0.00005 0.07833 D41 -1.09412 0.00000 -0.00005 0.00002 -0.00002 -1.09414 D42 2.05498 0.00000 -0.00006 0.00010 0.00004 2.05502 D43 -0.92470 0.00000 -0.00014 -0.00006 -0.00020 -0.92490 D44 1.10931 0.00000 -0.00012 -0.00003 -0.00015 1.10916 D45 -3.06605 0.00000 -0.00013 -0.00003 -0.00016 -3.06621 D46 3.13962 0.00000 -0.00002 0.00013 0.00012 3.13973 D47 -0.00110 0.00000 -0.00001 -0.00001 -0.00002 -0.00112 D48 -0.01055 0.00000 0.00000 0.00004 0.00005 -0.01050 D49 3.13192 0.00000 0.00001 -0.00010 -0.00009 3.13183 D50 -0.06847 0.00000 0.00017 0.00003 0.00020 -0.06827 D51 1.86684 0.00000 0.00018 0.00004 0.00021 1.86705 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000388 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-5.041220D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5067 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4854 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3359 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4939 -DE/DX = 0.0 ! ! R5 R(2,7) 1.1046 -DE/DX = 0.0 ! ! R6 R(2,17) 1.8808 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3432 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0838 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5078 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0799 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5301 -DE/DX = 0.0 ! ! R12 R(5,10) 1.108 -DE/DX = 0.0 ! ! R13 R(5,19) 1.4466 -DE/DX = 0.0 ! ! R14 R(6,11) 1.3329 -DE/DX = 0.0 ! ! R15 R(11,15) 1.0814 -DE/DX = 0.0 ! ! R16 R(11,16) 1.0816 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0798 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0808 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4563 -DE/DX = 0.0 ! ! R20 R(17,19) 1.697 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.6318 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.5186 -DE/DX = 0.0 ! ! A3 A(6,1,12) 124.8457 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.1861 -DE/DX = 0.0 ! ! A5 A(1,2,7) 113.6192 -DE/DX = 0.0 ! ! A6 A(1,2,17) 103.0452 -DE/DX = 0.0 ! ! A7 A(3,2,7) 113.3623 -DE/DX = 0.0 ! ! A8 A(3,2,17) 104.3265 -DE/DX = 0.0 ! ! A9 A(7,2,17) 110.3841 -DE/DX = 0.0 ! ! A10 A(2,3,4) 116.1358 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.5908 -DE/DX = 0.0 ! ! A12 A(4,3,8) 125.2338 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.1134 -DE/DX = 0.0 ! ! A14 A(3,4,9) 125.7454 -DE/DX = 0.0 ! ! A15 A(5,4,9) 119.1182 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.3785 -DE/DX = 0.0 ! ! A17 A(4,5,10) 114.9652 -DE/DX = 0.0 ! ! A18 A(4,5,19) 109.0028 -DE/DX = 0.0 ! ! A19 A(6,5,10) 114.475 -DE/DX = 0.0 ! ! A20 A(6,5,19) 106.1416 -DE/DX = 0.0 ! ! A21 A(10,5,19) 103.2986 -DE/DX = 0.0 ! ! A22 A(1,6,5) 111.9343 -DE/DX = 0.0 ! ! A23 A(1,6,11) 125.6478 -DE/DX = 0.0 ! ! A24 A(5,6,11) 122.4163 -DE/DX = 0.0 ! ! A25 A(6,11,15) 123.4164 -DE/DX = 0.0 ! ! A26 A(6,11,16) 123.5851 -DE/DX = 0.0 ! ! A27 A(15,11,16) 112.9984 -DE/DX = 0.0 ! ! A28 A(1,12,13) 123.6929 -DE/DX = 0.0 ! ! A29 A(1,12,14) 123.4292 -DE/DX = 0.0 ! ! A30 A(13,12,14) 112.8765 -DE/DX = 0.0 ! ! A31 A(2,17,18) 106.6462 -DE/DX = 0.0 ! ! A32 A(2,17,19) 96.6843 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.5745 -DE/DX = 0.0 ! ! A34 A(5,19,17) 117.0874 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -45.2133 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -174.5343 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 66.0233 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) 135.4819 -DE/DX = 0.0 ! ! D5 D(12,1,2,7) 6.161 -DE/DX = 0.0 ! ! D6 D(12,1,2,17) -113.2815 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -6.233 -DE/DX = 0.0 ! ! D8 D(2,1,6,11) 173.3201 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) 173.0527 -DE/DX = 0.0 ! ! D10 D(12,1,6,11) -7.3942 -DE/DX = 0.0 ! ! D11 D(2,1,12,13) -1.1194 -DE/DX = 0.0 ! ! D12 D(2,1,12,14) 179.3344 -DE/DX = 0.0 ! ! D13 D(6,1,12,13) 179.6625 -DE/DX = 0.0 ! ! D14 D(6,1,12,14) 0.1163 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 50.6873 -DE/DX = 0.0 ! ! D16 D(1,2,3,8) -131.4791 -DE/DX = 0.0 ! ! D17 D(7,2,3,4) -179.8558 -DE/DX = 0.0 ! ! D18 D(7,2,3,8) -2.0222 -DE/DX = 0.0 ! ! D19 D(17,2,3,4) -59.729 -DE/DX = 0.0 ! ! D20 D(17,2,3,8) 118.1046 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) -173.4137 -DE/DX = 0.0 ! ! D22 D(1,2,17,19) -58.4868 -DE/DX = 0.0 ! ! D23 D(3,2,17,18) -57.1788 -DE/DX = 0.0 ! ! D24 D(3,2,17,19) 57.7482 -DE/DX = 0.0 ! ! D25 D(7,2,17,18) 64.9288 -DE/DX = 0.0 ! ! D26 D(7,2,17,19) 179.8558 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) -0.0943 -DE/DX = 0.0 ! ! D28 D(2,3,4,9) 178.1348 -DE/DX = 0.0 ! ! D29 D(8,3,4,5) -177.7654 -DE/DX = 0.0 ! ! D30 D(8,3,4,9) 0.4637 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -52.3277 -DE/DX = 0.0 ! ! D32 D(3,4,5,10) 178.1604 -DE/DX = 0.0 ! ! D33 D(3,4,5,19) 62.7759 -DE/DX = 0.0 ! ! D34 D(9,4,5,6) 129.3175 -DE/DX = 0.0 ! ! D35 D(9,4,5,10) -0.1944 -DE/DX = 0.0 ! ! D36 D(9,4,5,19) -115.5789 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 54.2706 -DE/DX = 0.0 ! ! D38 D(4,5,6,11) -125.2992 -DE/DX = 0.0 ! ! D39 D(10,5,6,1) -175.9453 -DE/DX = 0.0 ! ! D40 D(10,5,6,11) 4.4849 -DE/DX = 0.0 ! ! D41 D(19,5,6,1) -62.6885 -DE/DX = 0.0 ! ! D42 D(19,5,6,11) 117.7417 -DE/DX = 0.0 ! ! D43 D(4,5,19,17) -52.9814 -DE/DX = 0.0 ! ! D44 D(6,5,19,17) 63.5586 -DE/DX = 0.0 ! ! D45 D(10,5,19,17) -175.6715 -DE/DX = 0.0 ! ! D46 D(1,6,11,15) 179.8867 -DE/DX = 0.0 ! ! D47 D(1,6,11,16) -0.0629 -DE/DX = 0.0 ! ! D48 D(5,6,11,15) -0.6044 -DE/DX = 0.0 ! ! D49 D(5,6,11,16) 179.446 -DE/DX = 0.0 ! ! D50 D(2,17,19,5) -3.9229 -DE/DX = 0.0 ! ! D51 D(18,17,19,5) 106.962 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101543 0.944897 0.304929 2 6 0 0.300844 0.862123 0.849595 3 6 0 0.473980 -0.343894 1.714043 4 6 0 0.074462 -1.512555 1.186112 5 6 0 -0.493454 -1.424182 -0.207877 6 6 0 -1.590548 -0.357687 -0.215120 7 1 0 0.646064 1.796517 1.327055 8 1 0 0.936132 -0.222716 2.686850 9 1 0 0.153838 -2.479260 1.660913 10 1 0 -0.792685 -2.393590 -0.653266 11 6 0 -2.829351 -0.609806 -0.637508 12 6 0 -1.800291 2.083364 0.290477 13 1 0 -1.428052 3.019631 0.678792 14 1 0 -2.802680 2.161741 -0.105894 15 1 0 -3.146422 -1.573630 -1.011649 16 1 0 -3.621232 0.126879 -0.642765 17 16 0 1.329243 0.489533 -0.680490 18 8 0 2.686896 0.235495 -0.218932 19 8 0 0.535635 -0.948649 -1.106483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506719 0.000000 3 C 2.475653 1.493896 0.000000 4 C 2.863309 2.409064 1.343166 0.000000 5 C 2.499055 2.641278 2.407640 1.507828 0.000000 6 C 1.485362 2.489763 2.825621 2.463621 1.530059 7 H 2.196390 1.104643 2.181910 3.361034 3.745320 8 H 3.344995 2.226202 1.083800 2.158327 3.444805 9 H 3.890955 3.441612 2.159885 1.079933 2.241552 10 H 3.486979 3.748875 3.377846 2.216185 1.107998 11 C 2.508108 3.765125 4.063557 3.545797 2.510818 12 C 1.335877 2.493754 3.618070 4.153010 3.776117 13 H 2.133285 2.770035 4.000346 4.801627 4.626784 14 H 2.131515 3.497689 4.508535 4.842281 4.266354 15 H 3.501126 4.613108 4.695632 3.899740 2.776080 16 H 2.813558 4.260328 4.748361 4.437419 3.518226 17 S 2.662165 1.880848 2.675792 3.011152 2.684752 18 O 3.889724 2.688431 2.994842 3.443057 3.587378 19 O 2.873665 2.675867 2.885290 2.405549 1.446599 6 7 8 9 10 6 C 0.000000 7 H 3.467179 0.000000 8 H 3.850163 2.451629 0.000000 9 H 3.326177 4.316945 2.599331 0.000000 10 H 2.230125 4.852696 4.342565 2.501734 0.000000 11 C 1.332895 4.661373 5.037862 4.204405 2.707423 12 C 2.501670 2.672345 4.306811 5.149200 4.684980 13 H 3.497393 2.493633 4.487146 5.805578 5.610795 14 H 2.797985 3.752408 5.240590 5.779404 5.009066 15 H 2.129253 5.586624 5.671958 4.342174 2.518105 16 H 2.131047 4.987754 5.654920 5.133230 3.788608 17 S 3.075635 2.491019 3.464220 3.959480 3.579904 18 O 4.318380 2.998644 3.423260 4.161742 4.382718 19 O 2.380004 3.670182 3.882880 3.185439 2.014371 11 12 13 14 15 11 C 0.000000 12 C 3.028743 0.000000 13 H 4.107200 1.079790 0.000000 14 H 2.822198 1.080758 1.800364 0.000000 15 H 1.081421 4.108674 5.187333 3.858957 0.000000 16 H 1.081577 2.831007 3.863232 2.258079 1.803677 17 S 4.301661 3.643769 3.981421 4.494355 4.939421 18 O 5.596313 4.879444 5.048774 5.818819 6.158647 19 O 3.414364 4.074451 4.773942 4.671194 3.735925 16 17 18 19 16 H 0.000000 17 S 4.963883 0.000000 18 O 6.323283 1.456295 0.000000 19 O 4.318719 1.696954 2.611105 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 -1.070680 0.939923 0.169951 2 6 0 0.334554 0.960016 0.713197 3 6 0 0.541117 -0.127377 1.716508 4 6 0 0.171276 -1.361354 1.336230 5 6 0 -0.401732 -1.457390 -0.055166 6 6 0 -1.526445 -0.428296 -0.185798 7 1 0 0.656154 1.954012 1.072057 8 1 0 1.002002 0.122778 2.664997 9 1 0 0.277003 -2.260962 1.924265 10 1 0 -0.676372 -2.481054 -0.378191 11 6 0 -2.759103 -0.761646 -0.567949 12 6 0 -1.799089 2.049832 0.021329 13 1 0 -1.450718 3.035571 0.291333 14 1 0 -2.804032 2.053678 -0.376303 15 1 0 -3.051572 -1.771588 -0.820835 16 1 0 -3.570051 -0.051705 -0.658255 17 16 0 1.369111 0.431232 -0.765879 18 8 0 2.733944 0.270148 -0.284133 19 8 0 0.612607 -1.067985 -1.010219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651818 0.9800489 0.8638627 ********************************************************************** 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 -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 1 1 C 1S 0.18040 -0.25088 -0.39757 -0.11034 0.27666 2 1PX 0.06385 -0.00892 0.05182 0.14817 0.02925 3 1PY -0.04677 0.06064 -0.05814 0.01208 0.18085 4 1PZ 0.00785 0.00086 0.00244 0.08057 0.01137 5 2 C 1S 0.28231 -0.14383 -0.20817 0.25189 0.20642 6 1PX 0.01906 0.09729 0.08572 0.03626 -0.06454 7 1PY -0.08809 0.05442 -0.02947 -0.08458 0.06841 8 1PZ -0.04886 -0.01657 0.00569 0.09621 -0.06262 9 3 C 1S 0.21975 -0.17915 -0.07511 0.44145 -0.09917 10 1PX -0.02100 0.05278 0.02047 -0.02673 0.01939 11 1PY -0.00467 0.03895 -0.05324 -0.04921 0.12495 12 1PZ -0.10013 0.05906 0.01432 -0.05544 -0.00808 13 4 C 1S 0.19182 -0.22663 0.03509 0.32564 -0.27034 14 1PX 0.00322 0.02632 0.00756 0.05053 0.03510 15 1PY 0.08143 -0.06161 -0.03510 0.13572 -0.00523 16 1PZ -0.05929 0.06793 -0.05443 0.06005 0.03379 17 5 C 1S 0.22272 -0.32568 0.17613 -0.07226 -0.27410 18 1PX 0.05909 -0.01478 0.15980 0.05484 0.11657 19 1PY 0.08890 -0.08000 0.00114 -0.02285 0.02591 20 1PZ 0.00387 0.00122 -0.10524 0.16043 -0.10202 21 6 C 1S 0.15921 -0.29671 -0.21364 -0.32525 -0.26884 22 1PX 0.07403 -0.06128 0.08509 0.13130 0.07639 23 1PY 0.00923 0.00194 -0.11432 0.01265 0.17314 24 1PZ 0.01950 -0.01737 -0.01840 0.06989 0.02000 25 7 H 1S 0.08822 -0.03354 -0.09779 0.09582 0.10454 26 8 H 1S 0.05921 -0.04573 -0.03109 0.16770 -0.03098 27 9 H 1S 0.04646 -0.06482 0.01620 0.11330 -0.11173 28 10 H 1S 0.05725 -0.10946 0.06966 -0.05328 -0.13528 29 11 C 1S 0.04093 -0.13488 -0.18221 -0.35923 -0.30150 30 1PX 0.03465 -0.07585 -0.05063 -0.09909 -0.09131 31 1PY 0.00746 -0.01701 -0.05137 -0.03617 0.02266 32 1PZ 0.00994 -0.02300 -0.02730 -0.02400 -0.02802 33 12 C 1S 0.05280 -0.11033 -0.32605 -0.15180 0.31600 34 1PX 0.02878 -0.03201 -0.06469 0.01052 0.08161 35 1PY -0.03308 0.05993 0.10816 0.05682 -0.05425 36 1PZ 0.00519 -0.00542 -0.01445 0.01592 0.01914 37 13 H 1S 0.01854 -0.03358 -0.11813 -0.04128 0.13780 38 14 H 1S 0.01404 -0.03964 -0.12365 -0.08246 0.10196 39 15 H 1S 0.01300 -0.04653 -0.05218 -0.13492 -0.13526 40 16 H 1S 0.01162 -0.04425 -0.08567 -0.14375 -0.09397 41 17 S 1S 0.52269 0.27362 0.01954 -0.04698 0.11103 42 1PX 0.08337 0.28343 -0.07701 -0.04394 -0.16378 43 1PY -0.10777 -0.00364 -0.14173 0.07034 -0.05687 44 1PZ 0.16693 0.05746 -0.05581 0.06087 -0.00884 45 1D 0 -0.02315 -0.02161 -0.00836 0.01753 -0.00102 46 1D+1 0.01771 0.03897 0.00027 -0.01642 -0.01567 47 1D-1 0.00383 0.00044 -0.00074 0.00051 0.01259 48 1D+2 0.03955 0.04547 -0.02102 -0.00596 -0.02506 49 1D-2 0.00323 -0.01223 0.02175 -0.00748 0.01317 50 18 O 1S 0.39404 0.49877 -0.10820 -0.10960 -0.21250 51 1PX -0.22868 -0.20497 0.02712 0.02811 0.02795 52 1PY 0.01127 0.02737 -0.02795 0.00669 -0.01512 53 1PZ -0.05399 -0.07619 0.00413 0.02952 0.01724 54 19 O 1S 0.30180 -0.20407 0.59898 -0.29475 0.33258 55 1PX -0.00403 0.12759 -0.06046 0.04014 0.06341 56 1PY 0.10049 0.02792 0.02208 -0.01398 0.10100 57 1PZ 0.11697 -0.09064 0.11236 -0.01401 -0.01495 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 1 1 C 1S 0.11744 -0.10163 0.10410 0.23470 0.22379 2 1PX -0.14670 -0.18740 -0.07824 -0.05657 0.16082 3 1PY 0.16510 0.12673 -0.14462 -0.24241 0.06175 4 1PZ -0.02592 -0.02685 -0.09043 -0.00998 0.07154 5 2 C 1S -0.27641 -0.22369 -0.27462 -0.11328 0.12885 6 1PX -0.08633 0.05706 -0.04161 -0.16736 -0.20625 7 1PY 0.04263 -0.05868 -0.09531 -0.10488 0.14104 8 1PZ -0.00690 0.11278 -0.21484 0.10646 -0.12243 9 3 C 1S -0.10872 0.31954 -0.17901 0.16358 -0.22790 10 1PX -0.03159 0.02414 -0.05198 -0.03121 -0.09242 11 1PY -0.16086 -0.17518 -0.23447 -0.00460 -0.12047 12 1PZ 0.02983 0.09919 -0.03039 0.06473 -0.08703 13 4 C 1S 0.24732 0.24702 0.21679 -0.10061 0.25162 14 1PX -0.04012 0.11783 -0.02916 0.04022 -0.01297 15 1PY -0.09005 0.10016 -0.04761 0.15608 -0.19328 16 1PZ -0.07409 0.19262 0.01257 0.11008 0.00825 17 5 C 1S 0.29279 -0.28844 -0.08205 -0.18978 -0.09896 18 1PX 0.07887 0.10307 -0.06627 -0.00961 0.18830 19 1PY -0.08122 -0.01624 0.10076 0.16921 -0.10952 20 1PZ 0.05293 0.04191 0.22029 -0.08914 0.13363 21 6 C 1S -0.12499 -0.10442 0.13871 0.22596 -0.20157 22 1PX 0.15767 -0.24772 0.08041 0.08796 -0.09505 23 1PY 0.01068 0.03840 0.12877 0.22684 0.13853 24 1PZ 0.05335 -0.05070 0.06762 0.05687 0.02937 25 7 H 1S -0.11353 -0.09675 -0.22216 -0.11536 0.07220 26 8 H 1S -0.06128 0.17648 -0.14310 0.09846 -0.19451 27 9 H 1S 0.12950 0.13165 0.12290 -0.08541 0.21844 28 10 H 1S 0.14705 -0.13479 -0.11551 -0.16333 -0.03239 29 11 C 1S -0.31401 0.27795 -0.15250 -0.18027 0.19338 30 1PX -0.02444 -0.06895 0.06561 0.11171 -0.22108 31 1PY -0.00471 0.03311 0.06334 0.10641 -0.00405 32 1PZ -0.00507 -0.01059 0.03675 0.04610 -0.04612 33 12 C 1S 0.37972 0.24374 -0.05581 -0.21316 -0.22149 34 1PX 0.01246 -0.06670 -0.01653 0.02791 0.19161 35 1PY -0.01921 0.01918 -0.07794 -0.16696 -0.16841 36 1PZ 0.00499 -0.01473 -0.02986 0.00416 0.05563 37 13 H 1S 0.16833 0.10819 -0.07555 -0.18208 -0.15610 38 14 H 1S 0.16304 0.15457 -0.01641 -0.12144 -0.21812 39 15 H 1S -0.13681 0.12210 -0.12062 -0.16561 0.14046 40 16 H 1S -0.13020 0.17301 -0.07902 -0.10101 0.18433 41 17 S 1S -0.20611 -0.03160 0.33922 -0.31855 -0.13039 42 1PX 0.16887 0.03472 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0.84560 27 9 H 1S 0.83068 28 10 H 1S 0.85071 29 11 C 1S 1.12098 30 1PX 1.04353 31 1PY 1.14181 32 1PZ 1.01453 33 12 C 1S 1.12111 34 1PX 1.11305 35 1PY 1.07411 36 1PZ 1.07628 37 13 H 1S 0.83819 38 14 H 1S 0.83486 39 15 H 1S 0.84101 40 16 H 1S 0.84058 41 17 S 1S 1.85309 42 1PX 0.73960 43 1PY 0.81735 44 1PZ 1.03851 45 1D 0 0.04855 46 1D+1 0.09433 47 1D-1 0.02514 48 1D+2 0.08312 49 1D-2 0.11280 50 18 O 1S 1.88290 51 1PX 1.34887 52 1PY 1.68104 53 1PZ 1.74679 54 19 O 1S 1.87966 55 1PX 1.57570 56 1PY 1.55202 57 1PZ 1.56532 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.909697 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422856 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.062008 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269315 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838369 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047431 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.818491 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845601 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.830683 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850706 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.320848 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.384550 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838194 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834863 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841006 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840579 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812493 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.659602 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 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572709 Mulliken charges: 1 1 C 0.090303 2 C -0.422856 3 C -0.062008 4 C -0.269315 5 C 0.161631 6 C -0.047431 7 H 0.181509 8 H 0.154399 9 H 0.169317 10 H 0.149294 11 C -0.320848 12 C -0.384550 13 H 0.161806 14 H 0.165137 15 H 0.158994 16 H 0.159421 17 S 1.187507 18 O -0.659602 19 O -0.572709 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.090303 2 C -0.241346 3 C 0.092391 4 C -0.099998 5 C 0.310925 6 C -0.047431 11 C -0.002433 12 C -0.057606 17 S 1.187507 18 O -0.659602 19 O -0.572709 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264863681D+02 E-N=-6.304227953748D+02 KE=-3.450288695074D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174856 -0.999029 2 O -1.113966 -0.984344 3 O -1.041030 -0.953598 4 O -1.010465 -0.991924 5 O -0.992851 -0.953047 6 O -0.904349 -0.877157 7 O -0.867331 -0.847393 8 O -0.801769 -0.733987 9 O -0.784294 -0.744229 10 O -0.712849 -0.711307 11 O -0.646212 -0.615958 12 O -0.640480 -0.560244 13 O -0.612982 -0.600421 14 O -0.600750 -0.537655 15 O -0.560658 -0.515118 16 O -0.549656 -0.451266 17 O -0.531213 -0.498858 18 O -0.525232 -0.499923 19 O -0.509948 -0.482498 20 O -0.484391 -0.402299 21 O -0.477744 -0.417372 22 O -0.474128 -0.393864 23 O -0.455969 -0.424270 24 O -0.436567 -0.417051 25 O -0.410826 -0.334182 26 O -0.400246 -0.294450 27 O -0.386285 -0.372266 28 O -0.366338 -0.359594 29 O -0.324347 -0.278140 30 V -0.011763 -0.278022 31 V -0.002843 -0.160251 32 V 0.013843 -0.209516 33 V 0.030733 -0.194077 34 V 0.046162 -0.141403 35 V 0.055584 -0.241853 36 V 0.111772 -0.209995 37 V 0.114562 -0.160628 38 V 0.126667 -0.216766 39 V 0.130980 -0.218811 40 V 0.135331 -0.214662 41 V 0.146385 -0.230464 42 V 0.184453 -0.243433 43 V 0.188382 -0.243539 44 V 0.194562 -0.178989 45 V 0.198108 -0.200293 46 V 0.202617 -0.147599 47 V 0.204973 -0.166129 48 V 0.205812 -0.227464 49 V 0.208989 -0.166507 50 V 0.211252 -0.219000 51 V 0.213821 -0.220638 52 V 0.215892 -0.261278 53 V 0.217665 -0.247170 54 V 0.226260 -0.246476 55 V 0.226790 -0.129243 56 V 0.231190 -0.117567 57 V 0.265750 -0.035419 Total kinetic energy from orbitals=-3.450288695074D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RPM6|ZDO|C8H8O2S1|AOZ15|26-Jan-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.101542932,0.9448965263,0.30492 85558|C,0.3008438223,0.8621234685,0.8495946961|C,0.4739801894,-0.34389 37066,1.7140426139|C,0.0744616252,-1.5125549042,1.1861122753|C,-0.4934 538456,-1.4241823603,-0.2078774754|C,-1.5905478344,-0.3576874234,-0.21 51196457|H,0.6460635253,1.7965169058,1.3270549144|H,0.9361315827,-0.22 27164386,2.686850454|H,0.1538384225,-2.4792603542,1.6609134596|H,-0.79 2684571,-2.3935896508,-0.6532658312|C,-2.8293506192,-0.6098057884,-0.6 375084862|C,-1.8002909784,2.0833641705,0.2904765452|H,-1.4280522342,3. 0196305064,0.6787923866|H,-2.8026804536,2.161741434,-0.1058944685|H,-3 .1464218232,-1.5736296856,-1.0116492119|H,-3.6212315917,0.1268791741,- 0.6427650737|S,1.3292425717,0.4895334573,-0.6804904783|O,2.6868964059, 0.2354947858,-0.2189319892|O,0.5356347382,-0.9486491166,-1.1064832407| |Version=EM64W-G09RevD.01|State=1-A|HF=-0.0340881|RMSD=3.779e-009|RMSF =8.462e-006|Dipole=-1.4276604,0.4468566,0.2613434|PG=C01 [X(C8H8O2S1)] ||@ IN THE WOODS WE RETURN TO REASON AND FAITH. -- EMERSON Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 15:01:35 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Extra_Diels_Alder\Product_endo\aoz15_ex_3_extra_endo_product_from_IRC.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.101542932,0.9448965263,0.3049285558 C,0,0.3008438223,0.8621234685,0.8495946961 C,0,0.4739801894,-0.3438937066,1.7140426139 C,0,0.0744616252,-1.5125549042,1.1861122753 C,0,-0.4934538456,-1.4241823603,-0.2078774754 C,0,-1.5905478344,-0.3576874234,-0.2151196457 H,0,0.6460635253,1.7965169058,1.3270549144 H,0,0.9361315827,-0.2227164386,2.686850454 H,0,0.1538384225,-2.4792603542,1.6609134596 H,0,-0.792684571,-2.3935896508,-0.6532658312 C,0,-2.8293506192,-0.6098057884,-0.6375084862 C,0,-1.8002909784,2.0833641705,0.2904765452 H,0,-1.4280522342,3.0196305064,0.6787923866 H,0,-2.8026804536,2.161741434,-0.1058944685 H,0,-3.1464218232,-1.5736296856,-1.0116492119 H,0,-3.6212315917,0.1268791741,-0.6427650737 S,0,1.3292425717,0.4895334573,-0.6804904783 O,0,2.6868964059,0.2354947858,-0.2189319892 O,0,0.5356347382,-0.9486491166,-1.1064832407 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5067 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4854 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.3359 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4939 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.1046 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.8808 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3432 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0838 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5078 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.0799 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5301 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.108 calculate D2E/DX2 analytically ! ! R13 R(5,19) 1.4466 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.3329 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.0814 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0798 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0808 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4563 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.697 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.6318 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 122.5186 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 124.8457 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 111.1861 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 113.6192 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 103.0452 calculate D2E/DX2 analytically ! ! A7 A(3,2,7) 113.3623 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 104.3265 calculate D2E/DX2 analytically ! ! A9 A(7,2,17) 110.3841 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 116.1358 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 118.5908 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 125.2338 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.1134 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 125.7454 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 119.1182 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 108.3785 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 114.9652 calculate D2E/DX2 analytically ! ! A18 A(4,5,19) 109.0028 calculate D2E/DX2 analytically ! ! A19 A(6,5,10) 114.475 calculate D2E/DX2 analytically ! ! A20 A(6,5,19) 106.1416 calculate D2E/DX2 analytically ! ! A21 A(10,5,19) 103.2986 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 111.9343 calculate D2E/DX2 analytically ! ! A23 A(1,6,11) 125.6478 calculate D2E/DX2 analytically ! ! A24 A(5,6,11) 122.4163 calculate D2E/DX2 analytically ! ! A25 A(6,11,15) 123.4164 calculate D2E/DX2 analytically ! ! A26 A(6,11,16) 123.5851 calculate D2E/DX2 analytically ! ! A27 A(15,11,16) 112.9984 calculate D2E/DX2 analytically ! ! A28 A(1,12,13) 123.6929 calculate D2E/DX2 analytically ! ! A29 A(1,12,14) 123.4292 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 112.8765 calculate D2E/DX2 analytically ! ! A31 A(2,17,18) 106.6462 calculate D2E/DX2 analytically ! ! A32 A(2,17,19) 96.6843 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.5745 calculate D2E/DX2 analytically ! ! A34 A(5,19,17) 117.0874 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -45.2133 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -174.5343 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) 66.0233 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,3) 135.4819 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,7) 6.161 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,17) -113.2815 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -6.233 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,11) 173.3201 calculate D2E/DX2 analytically ! ! D9 D(12,1,6,5) 173.0527 calculate D2E/DX2 analytically ! ! D10 D(12,1,6,11) -7.3942 calculate D2E/DX2 analytically ! ! D11 D(2,1,12,13) -1.1194 calculate D2E/DX2 analytically ! ! D12 D(2,1,12,14) 179.3344 calculate D2E/DX2 analytically ! ! D13 D(6,1,12,13) 179.6625 calculate D2E/DX2 analytically ! ! D14 D(6,1,12,14) 0.1163 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 50.6873 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,8) -131.4791 calculate D2E/DX2 analytically ! ! D17 D(7,2,3,4) -179.8558 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,8) -2.0222 calculate D2E/DX2 analytically ! ! D19 D(17,2,3,4) -59.729 calculate D2E/DX2 analytically ! ! D20 D(17,2,3,8) 118.1046 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) -173.4137 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,19) -58.4868 calculate D2E/DX2 analytically ! ! D23 D(3,2,17,18) -57.1788 calculate D2E/DX2 analytically ! ! D24 D(3,2,17,19) 57.7482 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,18) 64.9288 calculate D2E/DX2 analytically ! ! D26 D(7,2,17,19) 179.8558 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,5) -0.0943 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,9) 178.1348 calculate D2E/DX2 analytically ! ! D29 D(8,3,4,5) -177.7654 calculate D2E/DX2 analytically ! ! D30 D(8,3,4,9) 0.4637 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -52.3277 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,10) 178.1604 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,19) 62.7759 calculate D2E/DX2 analytically ! ! D34 D(9,4,5,6) 129.3175 calculate D2E/DX2 analytically ! ! D35 D(9,4,5,10) -0.1944 calculate D2E/DX2 analytically ! ! D36 D(9,4,5,19) -115.5789 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) 54.2706 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,11) -125.2992 calculate D2E/DX2 analytically ! ! D39 D(10,5,6,1) -175.9453 calculate D2E/DX2 analytically ! ! D40 D(10,5,6,11) 4.4849 calculate D2E/DX2 analytically ! ! D41 D(19,5,6,1) -62.6885 calculate D2E/DX2 analytically ! ! D42 D(19,5,6,11) 117.7417 calculate D2E/DX2 analytically ! ! D43 D(4,5,19,17) -52.9814 calculate D2E/DX2 analytically ! ! D44 D(6,5,19,17) 63.5586 calculate D2E/DX2 analytically ! ! D45 D(10,5,19,17) -175.6715 calculate D2E/DX2 analytically ! ! D46 D(1,6,11,15) 179.8867 calculate D2E/DX2 analytically ! ! D47 D(1,6,11,16) -0.0629 calculate D2E/DX2 analytically ! ! D48 D(5,6,11,15) -0.6044 calculate D2E/DX2 analytically ! ! D49 D(5,6,11,16) 179.446 calculate D2E/DX2 analytically ! ! D50 D(2,17,19,5) -3.9229 calculate D2E/DX2 analytically ! ! D51 D(18,17,19,5) 106.962 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101543 0.944897 0.304929 2 6 0 0.300844 0.862123 0.849595 3 6 0 0.473980 -0.343894 1.714043 4 6 0 0.074462 -1.512555 1.186112 5 6 0 -0.493454 -1.424182 -0.207877 6 6 0 -1.590548 -0.357687 -0.215120 7 1 0 0.646064 1.796517 1.327055 8 1 0 0.936132 -0.222716 2.686850 9 1 0 0.153838 -2.479260 1.660913 10 1 0 -0.792685 -2.393590 -0.653266 11 6 0 -2.829351 -0.609806 -0.637508 12 6 0 -1.800291 2.083364 0.290477 13 1 0 -1.428052 3.019631 0.678792 14 1 0 -2.802680 2.161741 -0.105894 15 1 0 -3.146422 -1.573630 -1.011649 16 1 0 -3.621232 0.126879 -0.642765 17 16 0 1.329243 0.489533 -0.680490 18 8 0 2.686896 0.235495 -0.218932 19 8 0 0.535635 -0.948649 -1.106483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506719 0.000000 3 C 2.475653 1.493896 0.000000 4 C 2.863309 2.409064 1.343166 0.000000 5 C 2.499055 2.641278 2.407640 1.507828 0.000000 6 C 1.485362 2.489763 2.825621 2.463621 1.530059 7 H 2.196390 1.104643 2.181910 3.361034 3.745320 8 H 3.344995 2.226202 1.083800 2.158327 3.444805 9 H 3.890955 3.441612 2.159885 1.079933 2.241552 10 H 3.486979 3.748875 3.377846 2.216185 1.107998 11 C 2.508108 3.765125 4.063557 3.545797 2.510818 12 C 1.335877 2.493754 3.618070 4.153010 3.776117 13 H 2.133285 2.770035 4.000346 4.801627 4.626784 14 H 2.131515 3.497689 4.508535 4.842281 4.266354 15 H 3.501126 4.613108 4.695632 3.899740 2.776080 16 H 2.813558 4.260328 4.748361 4.437419 3.518226 17 S 2.662165 1.880848 2.675792 3.011152 2.684752 18 O 3.889724 2.688431 2.994842 3.443057 3.587378 19 O 2.873665 2.675867 2.885290 2.405549 1.446599 6 7 8 9 10 6 C 0.000000 7 H 3.467179 0.000000 8 H 3.850163 2.451629 0.000000 9 H 3.326177 4.316945 2.599331 0.000000 10 H 2.230125 4.852696 4.342565 2.501734 0.000000 11 C 1.332895 4.661373 5.037862 4.204405 2.707423 12 C 2.501670 2.672345 4.306811 5.149200 4.684980 13 H 3.497393 2.493633 4.487146 5.805578 5.610795 14 H 2.797985 3.752408 5.240590 5.779404 5.009066 15 H 2.129253 5.586624 5.671958 4.342174 2.518105 16 H 2.131047 4.987754 5.654920 5.133230 3.788608 17 S 3.075635 2.491019 3.464220 3.959480 3.579904 18 O 4.318380 2.998644 3.423260 4.161742 4.382718 19 O 2.380004 3.670182 3.882880 3.185439 2.014371 11 12 13 14 15 11 C 0.000000 12 C 3.028743 0.000000 13 H 4.107200 1.079790 0.000000 14 H 2.822198 1.080758 1.800364 0.000000 15 H 1.081421 4.108674 5.187333 3.858957 0.000000 16 H 1.081577 2.831007 3.863232 2.258079 1.803677 17 S 4.301661 3.643769 3.981421 4.494355 4.939421 18 O 5.596313 4.879444 5.048774 5.818819 6.158647 19 O 3.414364 4.074451 4.773942 4.671194 3.735925 16 17 18 19 16 H 0.000000 17 S 4.963883 0.000000 18 O 6.323283 1.456295 0.000000 19 O 4.318719 1.696954 2.611105 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 -1.070680 0.939923 0.169951 2 6 0 0.334554 0.960016 0.713197 3 6 0 0.541117 -0.127377 1.716508 4 6 0 0.171276 -1.361354 1.336230 5 6 0 -0.401732 -1.457390 -0.055166 6 6 0 -1.526445 -0.428296 -0.185798 7 1 0 0.656154 1.954012 1.072057 8 1 0 1.002002 0.122778 2.664997 9 1 0 0.277003 -2.260962 1.924265 10 1 0 -0.676372 -2.481054 -0.378191 11 6 0 -2.759103 -0.761646 -0.567949 12 6 0 -1.799089 2.049832 0.021329 13 1 0 -1.450718 3.035571 0.291333 14 1 0 -2.804032 2.053678 -0.376303 15 1 0 -3.051572 -1.771588 -0.820835 16 1 0 -3.570051 -0.051705 -0.658255 17 16 0 1.369111 0.431232 -0.765879 18 8 0 2.733944 0.270148 -0.284133 19 8 0 0.612607 -1.067985 -1.010219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651818 0.9800489 0.8638627 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.023291503270 1.776196441459 0.321160549311 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 0.632214840211 1.814167382751 1.347747108299 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 1.022563250669 -0.240706769579 3.243729935065 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.323665638382 -2.572586915803 2.525109275799 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 -0.759163334229 -2.754068085982 -0.104248641598 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 -2.884562923632 -0.809361734544 -0.351107232038 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 1.239950851096 3.692548222462 2.025894773411 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 1.893509589462 0.232016446582 5.036113799443 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 0.523460059111 -4.272598062602 3.636334303464 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 -1.278157573258 -4.688512554595 -0.714678134445 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 -5.213949560762 -1.439302445051 -1.073268026451 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 -3.399785023367 3.873620693712 0.040306518111 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 H13 Shell 13 S 6 bf 37 - 37 -2.741460015867 5.736397279147 0.550540459182 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -5.298852804314 3.880889846819 -0.711110061300 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 H15 Shell 15 S 6 bf 39 - 39 -5.766635634861 -3.347815915147 -1.551153545431 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 -6.746418526582 -0.097707958534 -1.243921976741 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 S17 Shell 17 SPD 6 bf 41 - 49 2.587245624433 0.814910915496 -1.447301574123 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 O18 Shell 18 SP 6 bf 50 - 53 5.166405724144 0.510505718232 -0.536933475380 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 O19 Shell 19 SP 6 bf 54 - 57 1.157659995890 -2.018198637464 -1.909037943445 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 351.2264863681 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\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Extra_Diels_Alder\Product_endo\aoz15_ex_3_extra_endo_product_from_IRC.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) = -0.340880978705E-01 A.U. after 2 cycles NFock= 1 Conv=0.74D-09 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 1 1 C 1S 0.18040 -0.25088 -0.39757 -0.11034 0.27666 2 1PX 0.06385 -0.00892 0.05182 0.14817 0.02925 3 1PY -0.04677 0.06064 -0.05814 0.01208 0.18085 4 1PZ 0.00785 0.00086 0.00244 0.08057 0.01137 5 2 C 1S 0.28231 -0.14383 -0.20817 0.25189 0.20642 6 1PX 0.01906 0.09729 0.08572 0.03626 -0.06454 7 1PY -0.08809 0.05442 -0.02947 -0.08458 0.06841 8 1PZ -0.04886 -0.01657 0.00569 0.09621 -0.06262 9 3 C 1S 0.21975 -0.17915 -0.07511 0.44145 -0.09917 10 1PX -0.02100 0.05278 0.02047 -0.02673 0.01939 11 1PY -0.00467 0.03895 -0.05324 -0.04921 0.12495 12 1PZ -0.10013 0.05906 0.01432 -0.05544 -0.00808 13 4 C 1S 0.19182 -0.22663 0.03509 0.32564 -0.27034 14 1PX 0.00322 0.02632 0.00756 0.05053 0.03510 15 1PY 0.08143 -0.06161 -0.03510 0.13572 -0.00523 16 1PZ -0.05929 0.06793 -0.05443 0.06005 0.03379 17 5 C 1S 0.22272 -0.32568 0.17613 -0.07226 -0.27410 18 1PX 0.05909 -0.01478 0.15980 0.05484 0.11657 19 1PY 0.08890 -0.08000 0.00114 -0.02285 0.02591 20 1PZ 0.00387 0.00122 -0.10524 0.16043 -0.10202 21 6 C 1S 0.15921 -0.29671 -0.21364 -0.32525 -0.26884 22 1PX 0.07403 -0.06128 0.08509 0.13130 0.07639 23 1PY 0.00923 0.00194 -0.11432 0.01265 0.17314 24 1PZ 0.01950 -0.01737 -0.01840 0.06989 0.02000 25 7 H 1S 0.08822 -0.03354 -0.09779 0.09582 0.10454 26 8 H 1S 0.05921 -0.04573 -0.03109 0.16770 -0.03098 27 9 H 1S 0.04646 -0.06482 0.01620 0.11330 -0.11173 28 10 H 1S 0.05725 -0.10946 0.06966 -0.05328 -0.13528 29 11 C 1S 0.04093 -0.13488 -0.18221 -0.35923 -0.30150 30 1PX 0.03465 -0.07585 -0.05063 -0.09909 -0.09131 31 1PY 0.00746 -0.01701 -0.05137 -0.03617 0.02266 32 1PZ 0.00994 -0.02300 -0.02730 -0.02400 -0.02802 33 12 C 1S 0.05280 -0.11033 -0.32605 -0.15180 0.31600 34 1PX 0.02878 -0.03201 -0.06469 0.01052 0.08161 35 1PY -0.03308 0.05993 0.10816 0.05682 -0.05425 36 1PZ 0.00519 -0.00542 -0.01445 0.01592 0.01914 37 13 H 1S 0.01854 -0.03358 -0.11813 -0.04128 0.13780 38 14 H 1S 0.01404 -0.03964 -0.12365 -0.08246 0.10196 39 15 H 1S 0.01300 -0.04653 -0.05218 -0.13492 -0.13526 40 16 H 1S 0.01162 -0.04425 -0.08567 -0.14375 -0.09397 41 17 S 1S 0.52269 0.27362 0.01954 -0.04698 0.11103 42 1PX 0.08337 0.28343 -0.07701 -0.04394 -0.16378 43 1PY -0.10777 -0.00364 -0.14173 0.07034 -0.05687 44 1PZ 0.16693 0.05746 -0.05581 0.06087 -0.00884 45 1D 0 -0.02315 -0.02161 -0.00836 0.01753 -0.00102 46 1D+1 0.01771 0.03897 0.00027 -0.01642 -0.01567 47 1D-1 0.00383 0.00044 -0.00074 0.00051 0.01259 48 1D+2 0.03955 0.04547 -0.02102 -0.00596 -0.02506 49 1D-2 0.00323 -0.01223 0.02175 -0.00748 0.01317 50 18 O 1S 0.39404 0.49877 -0.10820 -0.10960 -0.21250 51 1PX -0.22868 -0.20497 0.02712 0.02811 0.02795 52 1PY 0.01127 0.02737 -0.02795 0.00669 -0.01512 53 1PZ -0.05399 -0.07619 0.00413 0.02952 0.01724 54 19 O 1S 0.30180 -0.20407 0.59898 -0.29475 0.33258 55 1PX -0.00403 0.12759 -0.06046 0.04014 0.06341 56 1PY 0.10049 0.02792 0.02208 -0.01398 0.10100 57 1PZ 0.11697 -0.09064 0.11236 -0.01401 -0.01495 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 1 1 C 1S 0.11744 -0.10163 0.10410 0.23470 0.22379 2 1PX -0.14670 -0.18740 -0.07824 -0.05657 0.16082 3 1PY 0.16510 0.12673 -0.14462 -0.24241 0.06175 4 1PZ -0.02592 -0.02685 -0.09043 -0.00998 0.07154 5 2 C 1S -0.27641 -0.22369 -0.27462 -0.11328 0.12885 6 1PX -0.08633 0.05706 -0.04161 -0.16736 -0.20625 7 1PY 0.04263 -0.05868 -0.09531 -0.10488 0.14104 8 1PZ -0.00690 0.11278 -0.21484 0.10646 -0.12243 9 3 C 1S -0.10872 0.31954 -0.17901 0.16358 -0.22790 10 1PX -0.03159 0.02414 -0.05198 -0.03121 -0.09242 11 1PY -0.16086 -0.17518 -0.23447 -0.00460 -0.12047 12 1PZ 0.02983 0.09919 -0.03039 0.06473 -0.08703 13 4 C 1S 0.24732 0.24702 0.21679 -0.10061 0.25162 14 1PX -0.04012 0.11783 -0.02916 0.04022 -0.01297 15 1PY -0.09005 0.10016 -0.04761 0.15608 -0.19328 16 1PZ -0.07409 0.19262 0.01257 0.11008 0.00825 17 5 C 1S 0.29279 -0.28844 -0.08205 -0.18978 -0.09896 18 1PX 0.07887 0.10307 -0.06627 -0.00961 0.18830 19 1PY -0.08122 -0.01624 0.10076 0.16921 -0.10952 20 1PZ 0.05293 0.04191 0.22029 -0.08914 0.13363 21 6 C 1S -0.12499 -0.10442 0.13871 0.22596 -0.20157 22 1PX 0.15767 -0.24772 0.08041 0.08796 -0.09505 23 1PY 0.01068 0.03840 0.12877 0.22684 0.13853 24 1PZ 0.05335 -0.05070 0.06762 0.05687 0.02937 25 7 H 1S -0.11353 -0.09675 -0.22216 -0.11536 0.07220 26 8 H 1S -0.06128 0.17648 -0.14310 0.09846 -0.19451 27 9 H 1S 0.12950 0.13165 0.12290 -0.08541 0.21844 28 10 H 1S 0.14705 -0.13479 -0.11551 -0.16333 -0.03239 29 11 C 1S -0.31401 0.27795 -0.15250 -0.18027 0.19338 30 1PX -0.02444 -0.06895 0.06561 0.11171 -0.22108 31 1PY -0.00471 0.03311 0.06334 0.10641 -0.00405 32 1PZ -0.00507 -0.01059 0.03675 0.04610 -0.04612 33 12 C 1S 0.37972 0.24374 -0.05581 -0.21316 -0.22149 34 1PX 0.01246 -0.06670 -0.01653 0.02791 0.19161 35 1PY -0.01921 0.01918 -0.07794 -0.16696 -0.16841 36 1PZ 0.00499 -0.01473 -0.02986 0.00416 0.05563 37 13 H 1S 0.16833 0.10819 -0.07555 -0.18208 -0.15610 38 14 H 1S 0.16304 0.15457 -0.01641 -0.12144 -0.21812 39 15 H 1S -0.13681 0.12210 -0.12062 -0.16561 0.14046 40 16 H 1S -0.13020 0.17301 -0.07902 -0.10101 0.18433 41 17 S 1S -0.20611 -0.03160 0.33922 -0.31855 -0.13039 42 1PX 0.16887 0.03472 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0.84560 27 9 H 1S 0.83068 28 10 H 1S 0.85071 29 11 C 1S 1.12098 30 1PX 1.04353 31 1PY 1.14181 32 1PZ 1.01453 33 12 C 1S 1.12111 34 1PX 1.11305 35 1PY 1.07411 36 1PZ 1.07628 37 13 H 1S 0.83819 38 14 H 1S 0.83486 39 15 H 1S 0.84101 40 16 H 1S 0.84058 41 17 S 1S 1.85309 42 1PX 0.73960 43 1PY 0.81735 44 1PZ 1.03851 45 1D 0 0.04855 46 1D+1 0.09433 47 1D-1 0.02514 48 1D+2 0.08312 49 1D-2 0.11280 50 18 O 1S 1.88290 51 1PX 1.34887 52 1PY 1.68104 53 1PZ 1.74679 54 19 O 1S 1.87966 55 1PX 1.57570 56 1PY 1.55202 57 1PZ 1.56532 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.909697 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422856 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.062008 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269315 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838369 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047431 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.818491 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845601 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.830683 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850706 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.320848 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.384550 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838194 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834863 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841006 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840579 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812493 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.659602 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 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572709 Mulliken charges: 1 1 C 0.090303 2 C -0.422856 3 C -0.062008 4 C -0.269315 5 C 0.161631 6 C -0.047431 7 H 0.181509 8 H 0.154399 9 H 0.169317 10 H 0.149294 11 C -0.320848 12 C -0.384550 13 H 0.161806 14 H 0.165137 15 H 0.158994 16 H 0.159421 17 S 1.187507 18 O -0.659602 19 O -0.572709 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.090303 2 C -0.241346 3 C 0.092391 4 C -0.099998 5 C 0.310925 6 C -0.047431 11 C -0.002433 12 C -0.057606 17 S 1.187507 18 O -0.659602 19 O -0.572709 APT charges: 1 1 C 0.227688 2 C -0.587319 3 C 0.005142 4 C -0.387701 5 C 0.368123 6 C -0.057781 7 H 0.174034 8 H 0.172483 9 H 0.204253 10 H 0.105456 11 C -0.411256 12 C -0.514757 13 H 0.210540 14 H 0.186285 15 H 0.206537 16 H 0.174688 17 S 1.476254 18 O -0.775104 19 O -0.777551 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.227688 2 C -0.413285 3 C 0.177625 4 C -0.183448 5 C 0.473579 6 C -0.057781 11 C -0.030031 12 C -0.117933 17 S 1.476254 18 O -0.775104 19 O -0.777551 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264863681D+02 E-N=-6.304227953307D+02 KE=-3.450288695033D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174856 -0.999029 2 O -1.113966 -0.984344 3 O -1.041030 -0.953598 4 O -1.010465 -0.991924 5 O -0.992851 -0.953047 6 O -0.904349 -0.877157 7 O -0.867331 -0.847393 8 O -0.801769 -0.733987 9 O -0.784294 -0.744229 10 O -0.712849 -0.711307 11 O -0.646212 -0.615958 12 O -0.640480 -0.560244 13 O -0.612982 -0.600421 14 O -0.600750 -0.537655 15 O -0.560658 -0.515118 16 O -0.549656 -0.451266 17 O -0.531213 -0.498858 18 O -0.525232 -0.499923 19 O -0.509948 -0.482498 20 O -0.484391 -0.402299 21 O -0.477744 -0.417372 22 O -0.474128 -0.393864 23 O -0.455969 -0.424270 24 O -0.436567 -0.417051 25 O -0.410826 -0.334182 26 O -0.400246 -0.294450 27 O -0.386285 -0.372266 28 O -0.366338 -0.359594 29 O -0.324347 -0.278140 30 V -0.011763 -0.278022 31 V -0.002843 -0.160251 32 V 0.013843 -0.209516 33 V 0.030733 -0.194077 34 V 0.046162 -0.141403 35 V 0.055584 -0.241853 36 V 0.111772 -0.209995 37 V 0.114562 -0.160628 38 V 0.126667 -0.216766 39 V 0.130980 -0.218811 40 V 0.135331 -0.214662 41 V 0.146385 -0.230464 42 V 0.184453 -0.243433 43 V 0.188382 -0.243539 44 V 0.194562 -0.178989 45 V 0.198108 -0.200293 46 V 0.202617 -0.147599 47 V 0.204973 -0.166129 48 V 0.205812 -0.227464 49 V 0.208989 -0.166507 50 V 0.211252 -0.219000 51 V 0.213821 -0.220638 52 V 0.215892 -0.261278 53 V 0.217665 -0.247170 54 V 0.226260 -0.246476 55 V 0.226790 -0.129243 56 V 0.231190 -0.117567 57 V 0.265750 -0.035419 Total kinetic energy from orbitals=-3.450288695033D+01 Exact polarizability: 118.140 7.060 107.593 5.891 8.024 57.159 Approx polarizability: 88.057 8.803 85.171 7.798 8.351 44.199 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.6210 -0.2288 -0.1781 0.6668 0.9597 1.2929 Low frequencies --- 61.5197 114.7520 173.0968 Diagonal vibrational polarizability: 21.1069529 26.0206923 22.2790993 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 61.5196 114.7520 173.0968 Red. masses -- 3.9445 6.6752 5.4262 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3074 3.4164 5.5003 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.05 0.07 -0.02 0.03 -0.01 -0.02 0.09 2 6 -0.02 -0.02 0.03 0.02 -0.11 0.15 -0.02 0.03 0.12 3 6 -0.03 -0.07 -0.02 -0.03 -0.16 0.10 0.13 0.01 0.06 4 6 0.02 -0.06 -0.09 -0.09 -0.13 0.07 0.20 0.00 0.03 5 6 0.01 0.01 -0.09 -0.03 -0.06 0.05 0.03 0.00 0.10 6 6 -0.03 -0.02 0.04 0.02 0.00 0.01 0.01 -0.03 0.10 7 1 -0.05 -0.03 0.10 0.04 -0.14 0.22 -0.06 0.03 0.14 8 1 -0.04 -0.11 0.00 -0.03 -0.21 0.12 0.20 -0.01 0.03 9 1 0.04 -0.09 -0.14 -0.15 -0.15 0.05 0.35 -0.03 -0.03 10 1 0.03 0.02 -0.16 -0.07 -0.03 0.00 0.06 -0.01 0.12 11 6 -0.10 -0.06 0.30 0.02 0.08 -0.06 0.10 -0.02 -0.21 12 6 0.09 0.01 -0.26 0.22 0.05 -0.19 0.06 -0.01 -0.18 13 1 0.11 0.03 -0.34 0.28 0.03 -0.22 0.06 0.02 -0.28 14 1 0.13 0.02 -0.36 0.28 0.13 -0.36 0.11 -0.03 -0.30 15 1 -0.13 -0.07 0.38 -0.03 0.10 -0.09 0.17 -0.02 -0.30 16 1 -0.13 -0.08 0.45 0.06 0.12 -0.08 0.12 -0.03 -0.37 17 16 0.03 0.05 0.04 -0.11 0.03 0.02 -0.10 0.08 0.04 18 8 0.00 -0.02 0.10 0.01 0.31 -0.26 -0.10 -0.25 -0.05 19 8 -0.02 0.10 -0.09 0.06 -0.10 0.13 -0.15 0.12 -0.05 4 5 6 A A A Frequencies -- 217.1315 288.5258 300.3965 Red. masses -- 6.8225 8.0465 3.0534 Frc consts -- 0.1895 0.3947 0.1623 IR Inten -- 19.7620 10.7118 2.0119 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.04 0.02 0.11 -0.03 0.00 0.02 0.01 2 6 0.00 0.02 0.06 -0.03 0.04 0.03 -0.03 0.03 0.04 3 6 -0.23 0.03 0.11 -0.08 0.02 0.02 0.06 -0.02 -0.03 4 6 -0.18 0.04 0.05 0.07 0.00 -0.06 0.08 -0.02 -0.05 5 6 0.07 0.04 -0.06 0.14 -0.01 -0.09 0.01 -0.01 -0.03 6 6 0.04 0.00 -0.07 0.18 0.08 -0.10 0.04 0.01 -0.02 7 1 -0.05 0.02 0.10 0.08 0.01 0.03 -0.05 0.03 0.06 8 1 -0.47 0.04 0.23 -0.22 0.03 0.08 0.15 -0.06 -0.07 9 1 -0.36 0.05 0.10 0.13 -0.01 -0.10 0.20 -0.04 -0.10 10 1 0.13 0.03 -0.10 0.01 0.00 -0.02 -0.04 0.00 -0.03 11 6 0.03 -0.10 0.08 0.16 -0.06 0.11 -0.04 0.25 0.04 12 6 -0.06 -0.03 0.05 0.12 0.19 0.07 -0.19 -0.11 -0.08 13 1 -0.13 -0.03 0.12 0.20 0.11 0.26 -0.41 -0.03 -0.10 14 1 -0.06 -0.07 0.04 0.15 0.35 -0.01 -0.16 -0.34 -0.16 15 1 0.09 -0.13 0.13 0.23 -0.10 0.16 -0.27 0.33 -0.01 16 1 -0.04 -0.17 0.15 0.06 -0.16 0.22 0.09 0.42 0.16 17 16 0.03 0.13 0.05 -0.20 0.03 -0.06 -0.02 0.01 0.03 18 8 0.11 -0.29 -0.34 -0.29 -0.11 0.15 -0.01 -0.05 -0.02 19 8 0.13 0.05 0.05 0.23 -0.23 -0.03 0.12 -0.09 0.07 7 8 9 A A A Frequencies -- 349.0633 362.3155 394.3631 Red. masses -- 3.9286 4.6307 2.7057 Frc consts -- 0.2820 0.3582 0.2479 IR Inten -- 8.4718 12.1473 5.3242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.03 -0.11 0.16 0.03 0.06 0.11 0.10 2 6 -0.04 0.00 -0.05 -0.11 0.04 0.08 0.08 0.01 0.04 3 6 0.23 -0.06 -0.16 -0.05 0.00 0.00 0.07 -0.08 -0.02 4 6 -0.06 -0.02 -0.02 0.17 -0.02 -0.13 -0.16 -0.03 0.03 5 6 -0.10 0.04 0.00 -0.05 0.07 -0.03 -0.03 0.05 -0.02 6 6 -0.11 0.02 -0.05 -0.02 0.13 0.01 0.06 0.12 0.06 7 1 -0.14 0.01 0.04 -0.05 0.03 0.05 0.18 -0.04 0.08 8 1 0.63 -0.12 -0.34 -0.04 -0.04 0.01 0.18 -0.16 -0.06 9 1 -0.05 -0.02 -0.03 0.51 -0.10 -0.30 -0.42 -0.02 0.08 10 1 -0.09 0.05 -0.06 -0.21 0.10 0.00 -0.09 0.08 -0.08 11 6 -0.09 -0.12 -0.03 0.05 -0.11 0.00 0.13 -0.07 0.02 12 6 0.04 0.08 0.02 -0.11 0.16 -0.02 -0.12 -0.03 -0.07 13 1 0.16 0.03 0.05 -0.14 0.17 -0.01 -0.37 0.09 -0.20 14 1 0.04 0.22 0.03 -0.08 0.15 -0.10 -0.11 -0.33 -0.13 15 1 0.03 -0.17 0.01 0.29 -0.20 0.01 0.37 -0.13 -0.05 16 1 -0.18 -0.23 -0.05 -0.12 -0.32 -0.04 -0.03 -0.26 0.04 17 16 0.01 0.09 0.03 0.02 -0.14 0.11 0.00 -0.02 -0.05 18 8 0.00 -0.08 0.00 0.12 0.04 -0.12 -0.03 0.00 0.04 19 8 0.12 -0.04 0.20 0.00 -0.07 -0.02 -0.02 0.01 -0.01 10 11 12 A A A Frequencies -- 445.7070 470.3732 529.7509 Red. masses -- 3.3157 3.8525 3.1601 Frc consts -- 0.3881 0.5022 0.5225 IR Inten -- 15.1679 4.3070 20.8776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.01 0.21 -0.01 -0.11 0.17 -0.03 -0.02 0.05 2 6 -0.04 -0.03 -0.06 0.03 0.08 0.09 -0.05 -0.09 0.12 3 6 -0.11 -0.01 -0.01 0.12 0.12 0.05 0.03 -0.01 0.18 4 6 0.02 -0.04 -0.02 -0.09 0.22 -0.07 0.05 0.02 0.05 5 6 0.03 0.02 -0.02 0.02 0.04 -0.14 0.00 0.14 0.04 6 6 -0.08 -0.03 0.21 -0.05 -0.04 -0.05 -0.07 0.04 -0.13 7 1 0.02 -0.04 -0.09 -0.01 0.14 -0.06 -0.01 -0.08 0.05 8 1 -0.28 0.06 0.05 0.21 0.01 0.03 0.05 -0.03 0.17 9 1 0.06 -0.05 -0.04 -0.32 0.22 -0.01 0.16 -0.07 -0.12 10 1 0.03 0.04 -0.11 0.05 -0.01 0.01 0.05 0.12 0.04 11 6 -0.02 0.03 -0.04 -0.07 -0.02 -0.02 -0.10 -0.02 -0.01 12 6 0.00 0.05 -0.04 0.08 -0.08 -0.01 -0.01 -0.02 -0.01 13 1 0.24 0.09 -0.48 0.13 -0.08 -0.06 -0.23 -0.08 0.51 14 1 -0.08 0.09 0.19 0.13 -0.04 -0.13 0.21 0.04 -0.58 15 1 0.08 0.12 -0.53 0.02 0.06 -0.48 -0.09 -0.04 0.06 16 1 -0.06 0.01 0.21 -0.18 -0.08 0.47 -0.15 -0.06 0.02 17 16 0.06 0.02 -0.10 -0.04 -0.06 0.08 0.05 -0.03 -0.14 18 8 0.02 -0.03 0.02 0.01 0.02 -0.03 -0.01 -0.02 0.03 19 8 0.12 -0.03 0.04 0.05 -0.08 -0.13 0.06 0.05 0.03 13 14 15 A A A Frequencies -- 560.0042 609.5823 615.3925 Red. masses -- 2.6953 2.2199 1.6003 Frc consts -- 0.4980 0.4860 0.3571 IR Inten -- 8.0562 10.6985 7.2856 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.02 -0.03 -0.05 0.02 -0.03 -0.01 -0.02 0.10 2 6 0.15 0.02 0.01 -0.03 -0.12 0.01 0.01 0.06 0.01 3 6 -0.06 0.02 0.07 0.09 -0.03 0.12 -0.02 0.02 -0.04 4 6 0.07 0.03 -0.10 0.00 0.02 0.07 -0.03 0.03 -0.06 5 6 -0.11 0.07 -0.03 0.07 0.09 0.00 -0.03 -0.04 -0.03 6 6 -0.10 0.06 -0.01 -0.04 0.02 -0.01 -0.03 -0.02 0.10 7 1 0.17 0.01 0.02 -0.05 -0.10 0.01 0.02 0.06 0.00 8 1 -0.27 -0.02 0.17 0.12 0.02 0.08 -0.09 -0.02 0.00 9 1 0.32 -0.04 -0.26 -0.22 -0.02 0.06 -0.06 0.05 -0.01 10 1 -0.19 0.08 0.00 0.00 0.07 0.11 -0.07 -0.03 -0.02 11 6 -0.08 -0.05 -0.03 -0.04 0.01 -0.01 0.00 -0.01 -0.01 12 6 0.05 -0.11 0.01 -0.05 0.04 -0.01 0.02 -0.01 0.00 13 1 0.00 -0.01 -0.34 0.14 0.09 -0.45 -0.11 -0.05 0.29 14 1 -0.10 -0.37 0.36 -0.23 0.00 0.44 0.17 0.03 -0.39 15 1 0.08 -0.13 0.07 -0.15 -0.06 0.38 -0.11 -0.10 0.48 16 1 -0.18 -0.19 -0.17 0.05 0.07 -0.40 0.15 0.08 -0.60 17 16 -0.01 0.04 -0.01 0.01 0.03 0.01 0.02 0.04 0.00 18 8 -0.03 0.00 0.03 0.02 0.00 0.00 0.02 0.00 0.01 19 8 0.00 -0.06 0.08 0.03 -0.10 -0.14 0.00 -0.09 -0.03 16 17 18 A A A Frequencies -- 629.4943 699.5870 752.8091 Red. masses -- 2.6791 3.4280 4.6442 Frc consts -- 0.6255 0.9885 1.5507 IR Inten -- 58.3098 41.8992 4.2596 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.04 -0.01 -0.02 0.02 -0.12 -0.04 0.34 2 6 0.04 -0.06 -0.08 -0.13 0.15 0.23 0.06 -0.07 -0.15 3 6 0.00 -0.02 0.02 -0.04 0.02 0.01 0.00 0.00 -0.05 4 6 0.04 -0.03 0.06 -0.06 0.02 -0.02 0.05 -0.03 0.02 5 6 -0.03 -0.02 0.04 -0.08 -0.11 0.03 -0.02 -0.03 0.02 6 6 -0.01 0.03 -0.01 0.09 -0.03 -0.12 0.11 0.07 -0.35 7 1 0.02 -0.06 -0.02 -0.25 0.12 0.34 0.19 -0.05 -0.26 8 1 -0.11 0.09 0.04 0.31 -0.21 -0.08 -0.31 0.19 0.05 9 1 0.02 -0.02 0.07 0.27 0.02 -0.08 0.09 0.00 0.06 10 1 -0.20 -0.04 0.24 -0.10 -0.14 0.12 -0.05 -0.05 0.11 11 6 -0.01 0.00 0.00 0.05 -0.01 0.02 0.02 0.00 0.03 12 6 -0.02 0.02 0.00 0.01 0.00 0.01 0.02 0.00 -0.03 13 1 -0.19 -0.02 0.32 0.24 0.02 -0.33 0.10 0.07 -0.41 14 1 0.10 0.02 -0.32 -0.12 0.04 0.37 0.03 -0.07 -0.06 15 1 0.17 0.06 -0.47 -0.03 0.01 0.05 -0.09 -0.07 0.45 16 1 -0.17 -0.13 0.46 0.08 0.04 0.14 0.02 0.00 0.01 17 16 0.04 0.12 0.02 0.08 0.04 -0.10 -0.01 0.02 0.03 18 8 0.05 0.01 0.02 0.04 -0.01 0.02 0.01 0.00 0.00 19 8 -0.12 -0.19 -0.08 -0.09 -0.09 0.00 -0.08 0.03 0.07 19 20 21 A A A Frequencies -- 819.6465 841.1118 860.3335 Red. masses -- 2.2645 3.9867 1.9116 Frc consts -- 0.8964 1.6618 0.8337 IR Inten -- 11.3631 4.8999 7.3609 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 0.00 0.07 -0.04 0.06 0.02 0.10 0.03 2 6 0.06 0.13 0.10 -0.04 0.13 0.01 0.09 -0.03 -0.02 3 6 0.06 -0.03 -0.07 -0.15 0.00 -0.19 -0.04 0.02 0.06 4 6 0.11 -0.07 0.01 -0.03 -0.16 0.21 -0.08 0.03 0.03 5 6 0.08 -0.08 0.02 0.08 0.13 0.11 0.01 -0.13 -0.01 6 6 -0.07 -0.04 -0.06 -0.06 0.07 -0.04 -0.03 -0.08 -0.01 7 1 0.07 0.07 0.23 -0.04 0.11 0.09 0.34 -0.06 -0.12 8 1 -0.48 -0.01 0.20 0.31 0.09 -0.41 0.39 -0.10 -0.11 9 1 -0.51 0.09 0.37 0.43 -0.12 0.16 0.51 -0.01 -0.13 10 1 0.14 -0.10 0.04 0.03 0.15 0.08 0.22 -0.17 -0.02 11 6 -0.12 -0.04 -0.04 -0.09 0.03 -0.02 -0.06 -0.06 -0.03 12 6 -0.02 0.08 0.00 0.09 -0.08 0.03 -0.01 0.11 0.01 13 1 -0.16 0.15 -0.08 -0.03 -0.03 -0.04 -0.30 0.22 -0.07 14 1 -0.04 -0.05 0.02 0.10 -0.27 -0.03 -0.01 -0.15 -0.05 15 1 -0.21 -0.01 -0.07 0.11 -0.06 0.05 -0.27 0.02 -0.07 16 1 -0.13 -0.03 0.01 -0.24 -0.17 -0.07 0.05 0.08 0.02 17 16 0.00 -0.01 -0.01 -0.01 -0.02 0.02 -0.01 0.01 0.01 18 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.08 -0.01 -0.15 0.03 0.02 -0.03 22 23 24 A A A Frequencies -- 930.1072 947.8029 965.3815 Red. masses -- 1.7852 1.5816 1.5880 Frc consts -- 0.9099 0.8371 0.8720 IR Inten -- 7.6675 4.3798 1.9363 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.04 0.00 -0.01 -0.01 0.00 0.01 2 6 0.07 0.07 0.00 0.11 0.06 0.02 0.06 0.03 -0.01 3 6 0.01 -0.04 -0.03 0.04 -0.02 0.01 -0.14 0.01 0.06 4 6 -0.04 -0.03 0.02 -0.05 -0.01 0.04 0.12 -0.03 -0.05 5 6 0.00 0.17 0.03 0.00 -0.05 0.01 0.03 0.02 -0.01 6 6 0.02 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 7 1 0.13 0.03 0.03 0.25 0.02 -0.04 0.26 0.00 -0.12 8 1 -0.16 -0.06 0.06 -0.14 -0.09 0.12 0.64 -0.18 -0.26 9 1 0.10 -0.16 -0.21 0.30 -0.04 -0.06 -0.49 0.03 0.16 10 1 -0.13 0.16 0.07 0.08 -0.06 -0.02 -0.02 0.02 0.01 11 6 0.04 -0.13 -0.01 -0.03 0.06 0.00 -0.01 -0.01 -0.01 12 6 -0.04 -0.01 -0.02 -0.12 -0.05 -0.05 -0.04 -0.03 -0.02 13 1 0.13 -0.07 0.05 0.42 -0.24 0.13 0.17 -0.10 0.06 14 1 -0.03 0.19 0.00 -0.10 0.57 0.03 -0.03 0.22 0.01 15 1 -0.55 0.12 -0.12 0.24 -0.06 0.06 -0.04 0.00 0.01 16 1 0.42 0.40 0.18 -0.20 -0.18 -0.08 0.00 0.01 0.01 17 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 8 -0.02 -0.02 0.00 0.02 0.01 -0.03 -0.03 -0.01 0.03 25 26 27 A A A Frequencies -- 1027.2307 1030.3092 1041.7787 Red. masses -- 3.5216 1.3596 1.3570 Frc consts -- 2.1894 0.8503 0.8677 IR Inten -- 105.1019 35.1291 108.4674 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.02 0.01 -0.05 0.00 0.00 -0.01 2 6 0.02 0.07 -0.04 0.01 0.00 -0.01 0.01 0.00 -0.01 3 6 0.00 -0.04 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 4 6 -0.07 0.00 0.02 0.00 0.01 0.00 -0.01 0.01 -0.01 5 6 0.29 0.11 -0.15 0.01 0.00 0.00 0.02 0.01 0.01 6 6 -0.01 -0.05 0.01 -0.01 0.00 0.02 0.01 0.00 -0.05 7 1 -0.17 0.07 0.10 -0.06 -0.02 0.10 -0.03 -0.02 0.08 8 1 0.09 -0.07 -0.03 0.02 0.00 -0.01 0.01 -0.04 -0.01 9 1 0.13 -0.27 -0.45 0.01 0.00 -0.01 0.00 -0.01 -0.04 10 1 0.52 -0.07 0.03 0.02 0.00 0.00 0.06 -0.03 0.11 11 6 -0.03 0.07 -0.02 0.01 0.01 -0.05 -0.04 -0.02 0.15 12 6 0.03 0.03 -0.01 -0.06 -0.02 0.15 -0.02 0.00 0.04 13 1 -0.14 0.06 0.06 0.24 0.08 -0.60 0.07 0.03 -0.19 14 1 -0.01 -0.11 0.05 0.24 0.09 -0.61 0.07 0.03 -0.19 15 1 0.18 -0.06 0.15 -0.05 -0.04 0.20 0.19 0.10 -0.62 16 1 -0.20 -0.16 -0.04 -0.06 -0.04 0.20 0.15 0.10 -0.63 17 16 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.18 -0.08 0.15 0.00 0.00 0.00 -0.01 0.00 0.01 28 29 30 A A A Frequencies -- 1069.4481 1076.7635 1086.2637 Red. masses -- 1.7458 4.2554 1.6084 Frc consts -- 1.1764 2.9069 1.1182 IR Inten -- 36.4406 180.4266 53.6565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.03 0.03 0.04 0.01 0.02 0.03 2 6 0.03 -0.08 0.00 0.06 -0.07 -0.02 0.06 -0.05 -0.02 3 6 -0.05 0.00 -0.09 -0.03 0.04 -0.02 -0.02 0.03 -0.01 4 6 -0.03 0.07 -0.13 0.01 0.03 0.03 0.02 0.03 0.03 5 6 0.03 0.05 0.14 0.00 -0.04 -0.06 0.01 -0.01 -0.07 6 6 0.00 -0.02 0.01 -0.02 0.03 0.00 -0.01 0.03 0.00 7 1 0.04 -0.21 0.37 -0.23 -0.21 0.65 -0.27 -0.21 0.75 8 1 -0.05 -0.33 0.00 0.09 0.20 -0.11 0.07 0.27 -0.12 9 1 -0.03 0.11 -0.05 0.17 0.18 0.22 0.14 0.15 0.19 10 1 0.24 -0.19 0.70 -0.15 0.01 -0.04 0.00 0.06 -0.26 11 6 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.00 -0.02 0.00 12 6 0.00 0.00 -0.02 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 13 1 -0.02 -0.01 0.06 0.10 -0.08 0.10 0.05 -0.05 0.08 14 1 -0.03 0.01 0.05 -0.05 0.19 0.05 -0.03 0.10 0.04 15 1 0.05 -0.03 0.10 -0.13 0.02 -0.01 -0.09 0.02 -0.02 16 1 -0.07 -0.05 0.10 0.06 0.05 0.02 0.05 0.05 -0.01 17 16 -0.01 0.00 0.00 0.17 -0.02 0.05 -0.06 -0.01 -0.02 18 8 0.01 0.00 0.00 -0.34 0.04 -0.11 0.12 -0.01 0.04 19 8 0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 31 32 33 A A A Frequencies -- 1115.4255 1146.6065 1192.4119 Red. masses -- 1.7667 1.1696 1.2257 Frc consts -- 1.2950 0.9060 1.0268 IR Inten -- 89.1247 1.9936 3.3024 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.02 0.05 0.03 0.02 0.04 0.02 0.02 2 6 -0.11 -0.10 0.12 -0.06 0.02 0.01 -0.01 -0.01 -0.01 3 6 0.01 0.03 -0.11 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 0.03 -0.01 0.02 -0.01 0.02 0.02 -0.01 -0.01 5 6 0.07 0.03 -0.04 -0.07 -0.01 -0.03 -0.08 0.03 0.05 6 6 -0.02 0.03 0.01 0.00 -0.03 0.00 -0.01 0.04 -0.01 7 1 0.72 -0.24 -0.21 0.27 -0.13 0.13 -0.22 0.10 -0.12 8 1 -0.11 0.08 -0.05 0.01 0.63 -0.17 -0.03 -0.12 0.04 9 1 0.20 0.28 0.32 -0.25 -0.29 -0.39 0.00 0.06 0.09 10 1 0.08 0.05 -0.16 0.25 -0.17 0.24 0.85 -0.11 -0.35 11 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 12 6 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 13 1 0.13 -0.07 -0.02 0.07 -0.04 0.02 0.06 -0.04 0.02 14 1 0.00 0.01 0.00 0.00 0.05 0.01 0.00 0.05 0.01 15 1 -0.07 0.02 -0.03 0.02 -0.01 0.01 -0.02 0.00 -0.01 16 1 0.04 0.04 0.00 -0.01 -0.01 0.00 0.09 0.08 0.04 17 16 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 18 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 -0.05 -0.03 0.04 0.01 0.00 -0.01 -0.01 -0.04 -0.01 34 35 36 A A A Frequencies -- 1198.2812 1230.0014 1262.9239 Red. masses -- 1.9597 2.0917 1.8212 Frc consts -- 1.6579 1.8645 1.7115 IR Inten -- 21.0863 8.1099 42.6330 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.06 0.04 0.04 0.03 0.03 0.00 -0.01 0.00 2 6 -0.05 -0.02 -0.01 -0.04 -0.03 -0.02 0.13 -0.11 0.16 3 6 0.01 -0.03 0.02 0.01 0.04 -0.01 -0.04 0.02 -0.07 4 6 -0.02 -0.02 -0.01 -0.04 0.05 -0.07 -0.02 -0.01 -0.05 5 6 0.09 -0.09 -0.07 0.14 -0.10 0.21 0.02 0.03 0.04 6 6 -0.07 0.17 0.02 -0.02 0.08 -0.02 0.02 -0.06 -0.01 7 1 -0.41 0.23 -0.34 -0.01 -0.05 0.06 -0.41 0.28 -0.42 8 1 0.01 0.03 -0.01 0.00 0.05 -0.02 0.02 0.53 -0.22 9 1 0.08 0.03 0.06 -0.22 -0.27 -0.51 0.00 0.02 -0.01 10 1 -0.04 -0.22 0.57 -0.19 0.23 -0.59 -0.06 0.06 -0.02 11 6 -0.01 -0.07 -0.02 -0.03 -0.02 -0.01 -0.01 0.02 0.00 12 6 -0.02 -0.05 -0.01 -0.01 -0.02 -0.01 -0.02 0.02 -0.01 13 1 0.21 -0.13 0.06 0.12 -0.07 0.04 -0.22 0.12 -0.08 14 1 0.00 0.11 0.00 0.00 0.00 0.00 -0.04 0.29 0.04 15 1 -0.30 0.06 -0.05 -0.20 0.05 -0.06 0.07 -0.02 0.01 16 1 0.10 0.11 0.04 -0.07 -0.06 0.00 -0.04 -0.04 -0.01 17 16 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 18 8 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 8 0.00 0.03 0.02 -0.01 -0.02 -0.02 -0.01 -0.01 0.01 37 38 39 A A A Frequencies -- 1311.2794 1313.6124 1330.6804 Red. masses -- 2.1599 2.4599 1.2073 Frc consts -- 2.1882 2.5010 1.2595 IR Inten -- 13.9230 7.3896 18.6837 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.06 0.04 -0.15 -0.10 -0.07 -0.07 0.01 -0.02 2 6 -0.03 -0.10 0.02 0.10 -0.04 0.09 0.05 -0.02 0.04 3 6 -0.02 0.13 -0.11 -0.02 0.09 -0.08 -0.01 0.01 -0.02 4 6 0.07 0.03 0.16 0.04 0.01 0.09 0.01 0.00 0.01 5 6 -0.05 0.00 -0.08 0.01 -0.08 -0.04 -0.02 0.01 -0.01 6 6 0.03 -0.07 0.00 -0.08 0.17 0.01 0.03 0.01 0.01 7 1 -0.16 0.00 -0.06 0.12 -0.03 0.02 -0.07 0.05 -0.06 8 1 -0.07 -0.63 0.14 0.00 -0.13 0.00 0.00 0.04 -0.02 9 1 -0.19 -0.29 -0.35 -0.15 -0.26 -0.32 -0.01 -0.02 -0.02 10 1 -0.10 0.00 0.00 0.12 -0.11 0.05 0.07 -0.03 0.03 11 6 0.00 0.01 0.00 0.00 -0.03 -0.01 0.04 0.01 0.01 12 6 -0.02 -0.02 -0.01 0.02 0.01 0.01 -0.02 0.05 0.00 13 1 -0.09 0.04 -0.04 -0.01 0.00 0.00 0.46 -0.17 0.16 14 1 -0.02 0.29 0.04 0.00 -0.26 -0.03 -0.01 -0.57 -0.08 15 1 -0.16 0.05 -0.03 0.35 -0.13 0.07 -0.39 0.16 -0.08 16 1 -0.16 -0.20 -0.09 0.39 0.47 0.18 -0.24 -0.33 -0.12 17 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.1955 1734.3115 1790.8078 Red. masses -- 1.4351 8.5857 9.7849 Frc consts -- 1.5414 15.2153 18.4885 IR Inten -- 48.4848 12.5756 9.0873 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.09 0.04 0.00 0.02 0.00 -0.37 0.53 -0.08 2 6 -0.01 -0.03 0.00 -0.01 -0.05 -0.01 0.05 -0.02 0.02 3 6 0.00 0.00 -0.01 0.15 0.55 0.12 0.01 -0.02 0.00 4 6 0.00 0.00 0.00 -0.17 -0.52 -0.21 0.00 0.01 0.00 5 6 0.01 0.02 0.01 0.02 0.04 0.00 -0.01 -0.01 -0.01 6 6 -0.01 -0.11 -0.02 0.01 -0.01 0.00 0.24 0.00 0.07 7 1 -0.16 0.06 -0.07 0.07 -0.08 0.22 -0.10 0.04 -0.05 8 1 -0.01 -0.04 0.01 0.11 0.02 0.30 0.00 0.02 0.00 9 1 0.00 0.01 0.00 0.05 -0.22 0.22 0.00 0.01 -0.01 10 1 -0.15 0.06 -0.04 0.07 -0.09 0.19 0.02 -0.03 -0.01 11 6 -0.07 0.00 -0.02 -0.01 0.00 0.00 -0.20 -0.05 -0.06 12 6 -0.05 0.04 -0.01 0.00 -0.01 0.00 0.29 -0.43 0.06 13 1 0.47 -0.17 0.16 0.00 -0.01 0.00 -0.10 -0.25 -0.08 14 1 -0.02 -0.37 -0.06 0.00 0.01 0.00 0.26 0.01 0.10 15 1 0.51 -0.21 0.10 0.00 0.00 0.00 0.01 -0.12 -0.02 16 1 0.22 0.34 0.12 0.00 0.00 0.00 -0.08 0.08 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 -0.01 -0.01 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1804.9757 2706.3467 2719.9504 Red. masses -- 9.9167 1.0677 1.0706 Frc consts -- 19.0353 4.6075 4.6664 IR Inten -- 0.7785 56.4960 41.6755 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.06 -0.02 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 -0.04 0.02 -0.01 -0.02 -0.07 -0.02 0.00 0.00 0.00 6 6 0.60 0.20 0.19 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 -0.05 0.01 0.01 0.04 0.02 0.28 0.85 0.30 8 1 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.05 -0.03 -0.10 9 1 0.00 0.02 -0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 10 1 0.09 -0.02 0.02 0.26 0.91 0.27 -0.01 -0.05 -0.01 11 6 -0.48 -0.13 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 12 6 -0.09 0.16 -0.02 0.00 0.00 0.00 0.02 0.02 0.01 13 1 0.00 0.10 0.01 0.00 0.00 0.00 -0.06 -0.21 -0.05 14 1 -0.09 0.00 -0.03 -0.01 0.00 0.00 -0.17 0.01 -0.07 15 1 -0.09 -0.26 -0.07 -0.03 -0.08 -0.02 -0.01 -0.02 -0.01 16 1 -0.21 0.19 -0.03 0.05 -0.03 0.01 0.03 -0.02 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7960 2728.9466 2756.4584 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7832 4.7974 4.8032 IR Inten -- 86.1008 70.6766 107.4332 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.06 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 -0.09 -0.03 0.08 0.25 0.09 0.03 0.09 0.03 8 1 0.01 0.00 0.01 -0.02 -0.01 -0.04 0.38 0.22 0.79 9 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.04 0.34 -0.22 10 1 -0.02 -0.09 -0.03 -0.01 -0.03 -0.01 0.00 0.00 0.00 11 6 -0.03 0.08 0.01 0.00 0.02 0.00 0.00 0.00 0.00 12 6 0.01 0.01 0.01 -0.06 -0.04 -0.03 0.00 0.00 0.00 13 1 -0.03 -0.11 -0.03 0.17 0.59 0.14 0.00 -0.01 0.00 14 1 -0.13 0.01 -0.05 0.64 -0.05 0.25 0.02 0.00 0.01 15 1 -0.22 -0.61 -0.16 -0.05 -0.13 -0.04 0.00 0.01 0.00 16 1 0.56 -0.43 0.07 0.11 -0.08 0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 -- 2773.3574 2781.2634 2789.7600 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8986 4.8099 4.8372 IR Inten -- 153.5660 176.4928 145.1154 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 0.01 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.06 -0.02 0.00 0.01 0.00 0.01 0.04 0.01 8 1 -0.16 -0.09 -0.34 -0.01 -0.01 -0.02 0.02 0.01 0.05 9 1 -0.08 0.76 -0.49 -0.01 0.06 -0.04 0.01 -0.06 0.04 10 1 0.02 0.05 0.02 0.01 0.03 0.01 -0.01 -0.02 -0.01 11 6 0.01 0.00 0.00 -0.05 -0.02 -0.02 0.03 0.01 0.01 12 6 0.00 0.00 0.00 0.02 -0.03 0.00 0.03 -0.05 0.01 13 1 0.01 0.03 0.01 0.11 0.32 0.09 0.21 0.58 0.16 14 1 -0.03 0.00 -0.01 -0.29 0.00 -0.12 -0.56 0.00 -0.22 15 1 -0.02 -0.07 -0.02 0.17 0.59 0.15 -0.09 -0.31 -0.08 16 1 -0.06 0.05 -0.01 0.45 -0.39 0.05 -0.25 0.21 -0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 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 -- 1083.810291841.480772089.15274 X 0.99940 -0.01031 0.03311 Y 0.01006 0.99992 0.00783 Z -0.03318 -0.00749 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07992 0.04703 0.04146 Rotational constants (GHZ): 1.66518 0.98005 0.86386 Zero-point vibrational energy 353086.4 (Joules/Mol) 84.38967 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.51 165.10 249.05 312.40 415.12 (Kelvin) 432.20 502.22 521.29 567.40 641.27 676.76 762.19 805.72 877.05 885.41 905.70 1006.55 1083.12 1179.29 1210.17 1237.83 1338.22 1363.68 1388.97 1477.95 1482.38 1498.89 1538.70 1549.22 1562.89 1604.85 1649.71 1715.61 1724.06 1769.70 1817.06 1886.64 1889.99 1914.55 1942.63 2495.28 2576.57 2596.95 3893.82 3913.40 3918.93 3926.34 3965.92 3990.24 4001.61 4013.84 Zero-point correction= 0.134484 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099698 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065610 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.982 95.393 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.021 24.316 Vibration 1 0.597 1.973 4.408 Vibration 2 0.608 1.937 3.187 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.737 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138765D-45 -45.857721 -105.591306 Total V=0 0.100061D+17 16.000263 36.841967 Vib (Bot) 0.221755D-59 -59.654127 -137.358704 Vib (Bot) 1 0.335610D+01 0.525834 1.210778 Vib (Bot) 2 0.178298D+01 0.251147 0.578287 Vib (Bot) 3 0.116305D+01 0.065599 0.151048 Vib (Bot) 4 0.912075D+00 -0.039969 -0.092033 Vib (Bot) 5 0.663326D+00 -0.178273 -0.410488 Vib (Bot) 6 0.632945D+00 -0.198634 -0.457372 Vib (Bot) 7 0.528877D+00 -0.276645 -0.636999 Vib (Bot) 8 0.505105D+00 -0.296618 -0.682988 Vib (Bot) 9 0.453817D+00 -0.343119 -0.790061 Vib (Bot) 10 0.386091D+00 -0.413311 -0.951683 Vib (Bot) 11 0.358484D+00 -0.445530 -1.025872 Vib (Bot) 12 0.301965D+00 -0.520044 -1.197445 Vib (Bot) 13 0.277537D+00 -0.556679 -1.281802 Vib (Bot) 14 0.242537D+00 -0.615222 -1.416601 Vib (Bot) 15 0.238793D+00 -0.621979 -1.432159 Vib (V=0) 0.159903D+03 2.203857 5.074568 Vib (V=0) 1 0.389314D+01 0.590300 1.359215 Vib (V=0) 2 0.235176D+01 0.371393 0.855165 Vib (V=0) 3 0.176597D+01 0.246984 0.568703 Vib (V=0) 4 0.154014D+01 0.187559 0.431870 Vib (V=0) 5 0.133066D+01 0.124068 0.285678 Vib (V=0) 6 0.130661D+01 0.116146 0.267436 Vib (V=0) 7 0.122781D+01 0.089132 0.205234 Vib (V=0) 8 0.121073D+01 0.083046 0.191220 Vib (V=0) 9 0.117524D+01 0.070127 0.161473 Vib (V=0) 10 0.113172D+01 0.053738 0.123736 Vib (V=0) 11 0.111523D+01 0.047365 0.109063 Vib (V=0) 12 0.108411D+01 0.035073 0.080758 Vib (V=0) 13 0.107186D+01 0.030139 0.069398 Vib (V=0) 14 0.105572D+01 0.023549 0.054223 Vib (V=0) 15 0.105410D+01 0.022880 0.052683 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730957D+06 5.863892 13.502110 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000450 -0.000004718 -0.000006021 2 6 -0.000003663 -0.000006564 0.000028502 3 6 -0.000005778 0.000017872 -0.000012842 4 6 0.000010345 -0.000009897 -0.000004595 5 6 -0.000019102 0.000011578 0.000011888 6 6 0.000001579 -0.000003762 -0.000004762 7 1 0.000000461 -0.000000565 -0.000002555 8 1 0.000003261 -0.000002504 0.000002404 9 1 -0.000000711 0.000002447 -0.000000772 10 1 -0.000001470 -0.000000650 -0.000002699 11 6 0.000006185 0.000001888 -0.000003747 12 6 -0.000006284 0.000001831 0.000005040 13 1 0.000001423 0.000001928 -0.000000742 14 1 0.000000932 0.000001193 -0.000002401 15 1 -0.000000809 -0.000000908 0.000003333 16 1 0.000000254 -0.000000740 0.000001849 17 16 0.000019685 -0.000014960 -0.000003530 18 8 -0.000023032 0.000004477 -0.000007329 19 8 0.000017172 0.000002051 -0.000001021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028502 RMS 0.000008461 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024576 RMS 0.000003872 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00237 0.00776 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02932 Eigenvalues --- 0.03438 0.03847 0.04408 0.04495 0.04932 Eigenvalues --- 0.05571 0.05672 0.08164 0.08477 0.08556 Eigenvalues --- 0.08651 0.09526 0.09725 0.09956 0.10556 Eigenvalues --- 0.10640 0.10684 0.13682 0.14406 0.14871 Eigenvalues --- 0.15879 0.16368 0.19899 0.25076 0.25900 Eigenvalues --- 0.26171 0.26821 0.26904 0.27140 0.27828 Eigenvalues --- 0.28046 0.28222 0.30538 0.32658 0.34454 Eigenvalues --- 0.36092 0.43422 0.48653 0.64705 0.77177 Eigenvalues --- 0.78154 Angle between quadratic step and forces= 60.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007177 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 2.84729 0.00000 0.00000 0.00000 0.00000 2.84728 R2 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R3 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R4 2.82305 -0.00001 0.00000 -0.00008 -0.00008 2.82298 R5 2.08747 0.00000 0.00000 -0.00002 -0.00002 2.08746 R6 3.55429 0.00001 0.00000 0.00015 0.00015 3.55444 R7 2.53822 0.00000 0.00000 0.00002 0.00002 2.53823 R8 2.04809 0.00000 0.00000 0.00002 0.00002 2.04811 R9 2.84938 0.00000 0.00000 -0.00002 -0.00002 2.84936 R10 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R11 2.89139 -0.00001 0.00000 -0.00004 -0.00004 2.89135 R12 2.09381 0.00000 0.00000 0.00001 0.00001 2.09383 R13 2.73368 0.00001 0.00000 0.00006 0.00006 2.73373 R14 2.51881 -0.00001 0.00000 0.00000 0.00000 2.51880 R15 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R16 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R17 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R18 2.04234 0.00000 0.00000 0.00000 0.00000 2.04233 R19 2.75200 -0.00002 0.00000 -0.00005 -0.00005 2.75194 R20 3.20678 -0.00001 0.00000 -0.00006 -0.00006 3.20672 A1 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A2 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A3 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A4 1.94056 0.00000 0.00000 0.00007 0.00007 1.94064 A5 1.98303 0.00000 0.00000 0.00002 0.00002 1.98305 A6 1.79848 0.00000 0.00000 -0.00009 -0.00009 1.79838 A7 1.97855 0.00000 0.00000 0.00005 0.00005 1.97860 A8 1.82084 0.00000 0.00000 -0.00005 -0.00005 1.82079 A9 1.92657 0.00000 0.00000 -0.00003 -0.00003 1.92654 A10 2.02695 0.00000 0.00000 0.00003 0.00003 2.02699 A11 2.06980 0.00000 0.00000 0.00003 0.00003 2.06983 A12 2.18574 0.00000 0.00000 -0.00006 -0.00006 2.18568 A13 2.00911 0.00000 0.00000 -0.00002 -0.00002 2.00909 A14 2.19467 0.00000 0.00000 0.00000 0.00000 2.19467 A15 2.07900 0.00000 0.00000 0.00002 0.00002 2.07902 A16 1.89156 0.00000 0.00000 0.00008 0.00008 1.89165 A17 2.00652 0.00000 0.00000 0.00002 0.00002 2.00654 A18 1.90246 0.00000 0.00000 -0.00011 -0.00011 1.90235 A19 1.99797 0.00000 0.00000 -0.00003 -0.00003 1.99794 A20 1.85252 0.00000 0.00000 0.00004 0.00004 1.85256 A21 1.80290 0.00000 0.00000 -0.00003 -0.00003 1.80287 A22 1.95362 0.00000 0.00000 0.00002 0.00002 1.95365 A23 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A24 2.13657 0.00000 0.00000 -0.00002 -0.00002 2.13655 A25 2.15402 0.00000 0.00000 0.00000 0.00000 2.15403 A26 2.15697 0.00000 0.00000 -0.00001 -0.00001 2.15696 A27 1.97219 0.00000 0.00000 0.00000 0.00000 1.97219 A28 2.15885 0.00000 0.00000 -0.00001 -0.00001 2.15884 A29 2.15425 0.00000 0.00000 0.00001 0.00001 2.15426 A30 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A31 1.86133 0.00000 0.00000 -0.00002 -0.00002 1.86131 A32 1.68746 0.00000 0.00000 0.00003 0.00003 1.68749 A33 1.94734 0.00000 0.00000 0.00002 0.00002 1.94737 A34 2.04356 0.00000 0.00000 -0.00003 -0.00003 2.04353 D1 -0.78912 0.00000 0.00000 0.00008 0.00008 -0.78904 D2 -3.04620 0.00000 0.00000 -0.00007 -0.00007 -3.04627 D3 1.15232 0.00000 0.00000 0.00001 0.00001 1.15234 D4 2.36461 0.00000 0.00000 0.00008 0.00008 2.36468 D5 0.10753 0.00000 0.00000 -0.00008 -0.00008 0.10745 D6 -1.97713 0.00000 0.00000 0.00000 0.00000 -1.97713 D7 -0.10879 0.00000 0.00000 0.00000 0.00000 -0.10879 D8 3.02501 0.00000 0.00000 -0.00007 -0.00007 3.02493 D9 3.02034 0.00000 0.00000 0.00001 0.00001 3.02035 D10 -0.12905 0.00000 0.00000 -0.00007 -0.00007 -0.12912 D11 -0.01954 0.00000 0.00000 0.00000 0.00000 -0.01953 D12 3.12998 0.00000 0.00000 -0.00008 -0.00008 3.12989 D13 3.13570 0.00000 0.00000 0.00000 0.00000 3.13570 D14 0.00203 0.00000 0.00000 -0.00009 -0.00009 0.00194 D15 0.88466 0.00000 0.00000 -0.00007 -0.00007 0.88459 D16 -2.29474 0.00000 0.00000 -0.00016 -0.00016 -2.29490 D17 -3.13908 0.00000 0.00000 0.00007 0.00007 -3.13901 D18 -0.03529 0.00000 0.00000 -0.00002 -0.00002 -0.03532 D19 -1.04247 0.00000 0.00000 0.00003 0.00003 -1.04244 D20 2.06131 0.00000 0.00000 -0.00006 -0.00006 2.06125 D21 -3.02664 0.00000 0.00000 -0.00016 -0.00016 -3.02680 D22 -1.02079 0.00000 0.00000 -0.00013 -0.00013 -1.02091 D23 -0.99796 0.00000 0.00000 -0.00013 -0.00013 -0.99809 D24 1.00790 0.00000 0.00000 -0.00010 -0.00010 1.00780 D25 1.13322 0.00000 0.00000 -0.00011 -0.00011 1.13311 D26 3.13908 0.00000 0.00000 -0.00008 -0.00008 3.13900 D27 -0.00165 0.00000 0.00000 -0.00003 -0.00003 -0.00167 D28 3.10904 0.00000 0.00000 -0.00002 -0.00002 3.10901 D29 -3.10259 0.00000 0.00000 0.00007 0.00007 -3.10252 D30 0.00809 0.00000 0.00000 0.00007 0.00007 0.00817 D31 -0.91329 0.00000 0.00000 0.00010 0.00010 -0.91319 D32 3.10949 0.00000 0.00000 0.00005 0.00005 3.10953 D33 1.09565 0.00001 0.00000 0.00014 0.00014 1.09579 D34 2.25702 0.00000 0.00000 0.00010 0.00010 2.25712 D35 -0.00339 0.00000 0.00000 0.00005 0.00005 -0.00335 D36 -2.01723 0.00000 0.00000 0.00014 0.00014 -2.01709 D37 0.94720 0.00000 0.00000 -0.00008 -0.00008 0.94712 D38 -2.18688 0.00000 0.00000 -0.00001 -0.00001 -2.18690 D39 -3.07082 0.00000 0.00000 0.00000 0.00000 -3.07082 D40 0.07828 0.00000 0.00000 0.00007 0.00007 0.07835 D41 -1.09412 0.00000 0.00000 -0.00002 -0.00002 -1.09414 D42 2.05498 0.00000 0.00000 0.00005 0.00005 2.05503 D43 -0.92470 0.00000 0.00000 -0.00022 -0.00022 -0.92492 D44 1.10931 0.00000 0.00000 -0.00015 -0.00015 1.10916 D45 -3.06605 0.00000 0.00000 -0.00017 -0.00017 -3.06622 D46 3.13962 0.00000 0.00000 0.00012 0.00012 3.13974 D47 -0.00110 0.00000 0.00000 0.00003 0.00003 -0.00107 D48 -0.01055 0.00000 0.00000 0.00005 0.00005 -0.01050 D49 3.13192 0.00000 0.00000 -0.00005 -0.00005 3.13187 D50 -0.06847 0.00000 0.00000 0.00019 0.00019 -0.06828 D51 1.86684 0.00000 0.00000 0.00019 0.00019 1.86703 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000297 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-7.294876D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5067 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4854 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3359 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4939 -DE/DX = 0.0 ! ! R5 R(2,7) 1.1046 -DE/DX = 0.0 ! ! R6 R(2,17) 1.8808 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3432 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0838 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5078 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0799 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5301 -DE/DX = 0.0 ! ! R12 R(5,10) 1.108 -DE/DX = 0.0 ! ! R13 R(5,19) 1.4466 -DE/DX = 0.0 ! ! R14 R(6,11) 1.3329 -DE/DX = 0.0 ! ! R15 R(11,15) 1.0814 -DE/DX = 0.0 ! ! R16 R(11,16) 1.0816 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0798 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0808 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4563 -DE/DX = 0.0 ! ! R20 R(17,19) 1.697 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.6318 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.5186 -DE/DX = 0.0 ! ! A3 A(6,1,12) 124.8457 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.1861 -DE/DX = 0.0 ! ! A5 A(1,2,7) 113.6192 -DE/DX = 0.0 ! ! A6 A(1,2,17) 103.0452 -DE/DX = 0.0 ! ! A7 A(3,2,7) 113.3623 -DE/DX = 0.0 ! ! A8 A(3,2,17) 104.3265 -DE/DX = 0.0 ! ! A9 A(7,2,17) 110.3841 -DE/DX = 0.0 ! ! A10 A(2,3,4) 116.1358 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.5908 -DE/DX = 0.0 ! ! A12 A(4,3,8) 125.2338 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.1134 -DE/DX = 0.0 ! ! A14 A(3,4,9) 125.7454 -DE/DX = 0.0 ! ! A15 A(5,4,9) 119.1182 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.3785 -DE/DX = 0.0 ! ! A17 A(4,5,10) 114.9652 -DE/DX = 0.0 ! ! A18 A(4,5,19) 109.0028 -DE/DX = 0.0 ! ! A19 A(6,5,10) 114.475 -DE/DX = 0.0 ! ! A20 A(6,5,19) 106.1416 -DE/DX = 0.0 ! ! A21 A(10,5,19) 103.2986 -DE/DX = 0.0 ! ! A22 A(1,6,5) 111.9343 -DE/DX = 0.0 ! ! A23 A(1,6,11) 125.6478 -DE/DX = 0.0 ! ! A24 A(5,6,11) 122.4163 -DE/DX = 0.0 ! ! A25 A(6,11,15) 123.4164 -DE/DX = 0.0 ! ! A26 A(6,11,16) 123.5851 -DE/DX = 0.0 ! ! A27 A(15,11,16) 112.9984 -DE/DX = 0.0 ! ! A28 A(1,12,13) 123.6929 -DE/DX = 0.0 ! ! A29 A(1,12,14) 123.4292 -DE/DX = 0.0 ! ! A30 A(13,12,14) 112.8765 -DE/DX = 0.0 ! ! A31 A(2,17,18) 106.6462 -DE/DX = 0.0 ! ! A32 A(2,17,19) 96.6843 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.5745 -DE/DX = 0.0 ! ! A34 A(5,19,17) 117.0874 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -45.2133 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -174.5343 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 66.0233 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) 135.4819 -DE/DX = 0.0 ! ! D5 D(12,1,2,7) 6.161 -DE/DX = 0.0 ! ! D6 D(12,1,2,17) -113.2815 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -6.233 -DE/DX = 0.0 ! ! D8 D(2,1,6,11) 173.3201 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) 173.0527 -DE/DX = 0.0 ! ! D10 D(12,1,6,11) -7.3942 -DE/DX = 0.0 ! ! D11 D(2,1,12,13) -1.1194 -DE/DX = 0.0 ! ! D12 D(2,1,12,14) 179.3344 -DE/DX = 0.0 ! ! D13 D(6,1,12,13) 179.6625 -DE/DX = 0.0 ! ! D14 D(6,1,12,14) 0.1163 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 50.6873 -DE/DX = 0.0 ! ! D16 D(1,2,3,8) -131.4791 -DE/DX = 0.0 ! ! D17 D(7,2,3,4) -179.8558 -DE/DX = 0.0 ! ! D18 D(7,2,3,8) -2.0222 -DE/DX = 0.0 ! ! D19 D(17,2,3,4) -59.729 -DE/DX = 0.0 ! ! D20 D(17,2,3,8) 118.1046 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) -173.4137 -DE/DX = 0.0 ! ! D22 D(1,2,17,19) -58.4868 -DE/DX = 0.0 ! ! D23 D(3,2,17,18) -57.1788 -DE/DX = 0.0 ! ! D24 D(3,2,17,19) 57.7482 -DE/DX = 0.0 ! ! D25 D(7,2,17,18) 64.9288 -DE/DX = 0.0 ! ! D26 D(7,2,17,19) 179.8558 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) -0.0943 -DE/DX = 0.0 ! ! D28 D(2,3,4,9) 178.1348 -DE/DX = 0.0 ! ! D29 D(8,3,4,5) -177.7654 -DE/DX = 0.0 ! ! D30 D(8,3,4,9) 0.4637 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -52.3277 -DE/DX = 0.0 ! ! D32 D(3,4,5,10) 178.1604 -DE/DX = 0.0 ! ! D33 D(3,4,5,19) 62.7759 -DE/DX = 0.0 ! ! D34 D(9,4,5,6) 129.3175 -DE/DX = 0.0 ! ! D35 D(9,4,5,10) -0.1944 -DE/DX = 0.0 ! ! D36 D(9,4,5,19) -115.5789 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 54.2706 -DE/DX = 0.0 ! ! D38 D(4,5,6,11) -125.2992 -DE/DX = 0.0 ! ! D39 D(10,5,6,1) -175.9453 -DE/DX = 0.0 ! ! D40 D(10,5,6,11) 4.4849 -DE/DX = 0.0 ! ! D41 D(19,5,6,1) -62.6885 -DE/DX = 0.0 ! ! D42 D(19,5,6,11) 117.7417 -DE/DX = 0.0 ! ! D43 D(4,5,19,17) -52.9814 -DE/DX = 0.0 ! ! D44 D(6,5,19,17) 63.5586 -DE/DX = 0.0 ! ! D45 D(10,5,19,17) -175.6715 -DE/DX = 0.0 ! ! D46 D(1,6,11,15) 179.8867 -DE/DX = 0.0 ! ! D47 D(1,6,11,16) -0.0629 -DE/DX = 0.0 ! ! D48 D(5,6,11,15) -0.6044 -DE/DX = 0.0 ! ! D49 D(5,6,11,16) 179.446 -DE/DX = 0.0 ! ! D50 D(2,17,19,5) -3.9229 -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 Fri Jan 26 15:01:39 2018.